From 28f0a42c6b44de479ff800bb74222e41afde4c91 Mon Sep 17 00:00:00 2001 From: tlfobe Date: Sun, 6 Oct 2024 20:12:08 -0600 Subject: [PATCH] added pop bespoke FF --- .../t_250_450/bespoke/pmp_tetramer.build | 2 +- .../t_250_450/bespoke/pop_tetramer.build | 9 + .../t_250_450/bespoke/remd_parameters.yml | 12 + .../molecule/pop_trimer.mol | 319 + .../molecule/pop_trimer.pdb | 156 + .../molecule/pop_trimer.sdf | 323 + .../molecule/mop_tetramer.mol | 406 +- .../molecule/mop_tetramer.pdb | 396 +- .../mop_tetramer_bespoke_openff-2.0.0.gro | 384 +- .../mop_tetramer_bespoke_openff-2.0.0.top | 3868 +++++----- .../molecule/mop_tetramer_charges.sdf | 408 +- .../mop_trimer_bespoke_openff-2.0.0.offxml | 76 +- .../system/mop_tetramer_system.gro | 6734 ++++++++--------- .../system/mop_tetramer_system.top | 3780 ++++----- .../system/mop_tetramer_system_hmr.top | 3788 +++++----- .../mom_trimer_bespoke_openff-2.0.0.offxml | 407 + .../molecule/pmp_trimer.mol | 319 + .../molecule/pmp_trimer.pdb | 156 + .../molecule/pmp_trimer.sdf | 323 + .../molecule/mop_trimer.mol | 312 +- .../molecule/mop_trimer.pdb | 308 +- .../molecule/mop_trimer.sdf | 312 +- .../molecule/pmp_tetramer.mol | 410 + .../molecule/pmp_tetramer.pdb | 200 + .../pmp_tetramer_bespoke_openff-2.0.0.gro | 200 + .../pmp_tetramer_bespoke_openff-2.0.0.top | 2529 +++++++ .../molecule/pmp_tetramer_charges.sdf | 414 + .../pmp_trimer_bespoke_openff-2.0.0.offxml | 406 + .../system/pmp_tetramer_system.gro | 3370 +++++++++ .../system/pmp_tetramer_system.top | 2575 +++++++ .../system/pmp_tetramer_system_hmr.top | 2575 +++++++ .../pom_trimer_bespoke_openff-2.0.0.offxml | 407 + .../molecule/pop_tetramer.mol | 410 + .../molecule/pop_tetramer.pdb | 200 + .../pop_tetramer_bespoke_openff-2.0.0.gro | 200 + .../pop_tetramer_bespoke_openff-2.0.0.top | 2529 +++++++ .../molecule/pop_tetramer_charges.sdf | 414 + .../pop_trimer_bespoke_openff-2.0.0.offxml | 407 + .../system/pop_tetramer_system.gro | 3370 +++++++++ .../system/pop_tetramer_system.top | 2575 +++++++ .../system/pop_tetramer_system_hmr.top | 2575 +++++++ .../data/topology_manager/top_manager.pkl | Bin 1867 -> 2744 bytes terphenyl_simulations/topology_manager.py | 6 +- 43 files changed, 38181 insertions(+), 10389 deletions(-) create mode 100644 simulations/terphenyl_pop/tetramer_remd/t_250_450/bespoke/pop_tetramer.build create mode 100644 simulations/terphenyl_pop/tetramer_remd/t_250_450/bespoke/remd_parameters.yml create mode 100644 terphenyl_simulations/data/topology_manager/3582fb6e387e57e1aaa4f40f9e958ac2/molecule/pop_trimer.mol create mode 100644 terphenyl_simulations/data/topology_manager/3582fb6e387e57e1aaa4f40f9e958ac2/molecule/pop_trimer.pdb create mode 100644 terphenyl_simulations/data/topology_manager/3582fb6e387e57e1aaa4f40f9e958ac2/molecule/pop_trimer.sdf rename terphenyl_simulations/data/topology_manager/{97de215fce6657fc88f03c69f175c269 => 451f9f45a29652b5a884e62224630297}/molecule/mop_trimer_bespoke_openff-2.0.0.offxml (91%) create mode 100644 terphenyl_simulations/data/topology_manager/5a51499f24aa5f2ab8990853bf13c21f/molecule/mom_trimer_bespoke_openff-2.0.0.offxml create mode 100644 terphenyl_simulations/data/topology_manager/6d2a302ef6e8543c80ee71c753c807b6/molecule/pmp_trimer.mol create mode 100644 terphenyl_simulations/data/topology_manager/6d2a302ef6e8543c80ee71c753c807b6/molecule/pmp_trimer.pdb create mode 100644 terphenyl_simulations/data/topology_manager/6d2a302ef6e8543c80ee71c753c807b6/molecule/pmp_trimer.sdf create mode 100644 terphenyl_simulations/data/topology_manager/a1f000fff96e5f53be3cf50e48803f9a/molecule/pmp_tetramer.mol create mode 100644 terphenyl_simulations/data/topology_manager/a1f000fff96e5f53be3cf50e48803f9a/molecule/pmp_tetramer.pdb create mode 100644 terphenyl_simulations/data/topology_manager/a1f000fff96e5f53be3cf50e48803f9a/molecule/pmp_tetramer_bespoke_openff-2.0.0.gro create mode 100644 terphenyl_simulations/data/topology_manager/a1f000fff96e5f53be3cf50e48803f9a/molecule/pmp_tetramer_bespoke_openff-2.0.0.top create mode 100644 terphenyl_simulations/data/topology_manager/a1f000fff96e5f53be3cf50e48803f9a/molecule/pmp_tetramer_charges.sdf create mode 100644 terphenyl_simulations/data/topology_manager/a1f000fff96e5f53be3cf50e48803f9a/molecule/pmp_trimer_bespoke_openff-2.0.0.offxml create mode 100644 terphenyl_simulations/data/topology_manager/a1f000fff96e5f53be3cf50e48803f9a/system/pmp_tetramer_system.gro create mode 100644 terphenyl_simulations/data/topology_manager/a1f000fff96e5f53be3cf50e48803f9a/system/pmp_tetramer_system.top create mode 100644 terphenyl_simulations/data/topology_manager/a1f000fff96e5f53be3cf50e48803f9a/system/pmp_tetramer_system_hmr.top create mode 100644 terphenyl_simulations/data/topology_manager/b048377773655d82860b095894e8b9a6/molecule/pom_trimer_bespoke_openff-2.0.0.offxml create mode 100644 terphenyl_simulations/data/topology_manager/e2f887c527b65c5b8fc3b5ba7495f04b/molecule/pop_tetramer.mol create mode 100644 terphenyl_simulations/data/topology_manager/e2f887c527b65c5b8fc3b5ba7495f04b/molecule/pop_tetramer.pdb create mode 100644 terphenyl_simulations/data/topology_manager/e2f887c527b65c5b8fc3b5ba7495f04b/molecule/pop_tetramer_bespoke_openff-2.0.0.gro create mode 100644 terphenyl_simulations/data/topology_manager/e2f887c527b65c5b8fc3b5ba7495f04b/molecule/pop_tetramer_bespoke_openff-2.0.0.top create mode 100644 terphenyl_simulations/data/topology_manager/e2f887c527b65c5b8fc3b5ba7495f04b/molecule/pop_tetramer_charges.sdf create mode 100644 terphenyl_simulations/data/topology_manager/e2f887c527b65c5b8fc3b5ba7495f04b/molecule/pop_trimer_bespoke_openff-2.0.0.offxml create mode 100644 terphenyl_simulations/data/topology_manager/e2f887c527b65c5b8fc3b5ba7495f04b/system/pop_tetramer_system.gro create mode 100644 terphenyl_simulations/data/topology_manager/e2f887c527b65c5b8fc3b5ba7495f04b/system/pop_tetramer_system.top create mode 100644 terphenyl_simulations/data/topology_manager/e2f887c527b65c5b8fc3b5ba7495f04b/system/pop_tetramer_system_hmr.top diff --git a/simulations/terphenyl_pmp/tetramer_remd/t_250_450/bespoke/pmp_tetramer.build b/simulations/terphenyl_pmp/tetramer_remd/t_250_450/bespoke/pmp_tetramer.build index 7d63658..686eaa6 100644 --- a/simulations/terphenyl_pmp/tetramer_remd/t_250_450/bespoke/pmp_tetramer.build +++ b/simulations/terphenyl_pmp/tetramer_remd/t_250_450/bespoke/pmp_tetramer.build @@ -5,5 +5,5 @@ lower_connect : 42 residue_name : PMP cap_smiles : {upper : CO, lower : CC(C)(C)OC=O} foldamer_length : 4 -system : {solvent : TCM, solvent_smile_str : CCl, n_solvent : 634, box_size : 55.4} +system : {solvent : TCM, solvent_smile_str : ClC(Cl)Cl, n_solvent : 634, box_size : 55.4} ff_method : bespoke-foldamer \ No newline at end of file diff --git a/simulations/terphenyl_pop/tetramer_remd/t_250_450/bespoke/pop_tetramer.build b/simulations/terphenyl_pop/tetramer_remd/t_250_450/bespoke/pop_tetramer.build new file mode 100644 index 0000000..fbce691 --- /dev/null +++ b/simulations/terphenyl_pop/tetramer_remd/t_250_450/bespoke/pop_tetramer.build @@ -0,0 +1,9 @@ +structure_file : pop_tetramer +foldamer_smile : C(=O)c1ccc(c2c(cc(OC)cc2)(c3ccc(cc3)[C@@H](N)C))cc1 +upper_connect : 25 +lower_connect : 40 +residue_name : POP +cap_smiles : {upper : CO, lower : CC(C)(C)OC=O} +foldamer_length : 4 +system : {solvent : TCM, solvent_smile_str : ClC(Cl)Cl, n_solvent : 634, box_size : 55.4} +ff_method : bespoke-foldamer diff --git a/simulations/terphenyl_pop/tetramer_remd/t_250_450/bespoke/remd_parameters.yml b/simulations/terphenyl_pop/tetramer_remd/t_250_450/bespoke/remd_parameters.yml new file mode 100644 index 0000000..c463229 --- /dev/null +++ b/simulations/terphenyl_pop/tetramer_remd/t_250_450/bespoke/remd_parameters.yml @@ -0,0 +1,12 @@ +simulation_id : pop_tetramer_bespoke_hmr +n_replicas : 64 +t_range : [250, 450] +mdps : + - berendsen_nvt.mdp + - berendsen_npt.mdp + - production_npt.mdp +sim_id : sim +build_foldamer : pop_tetramer.build +param_method : bespoke +n_simulations : 3 +gromacs_exe : gmx diff --git a/terphenyl_simulations/data/topology_manager/3582fb6e387e57e1aaa4f40f9e958ac2/molecule/pop_trimer.mol b/terphenyl_simulations/data/topology_manager/3582fb6e387e57e1aaa4f40f9e958ac2/molecule/pop_trimer.mol new file mode 100644 index 0000000..04c357b --- /dev/null +++ b/terphenyl_simulations/data/topology_manager/3582fb6e387e57e1aaa4f40f9e958ac2/molecule/pop_trimer.mol @@ -0,0 +1,319 @@ +pop_trimer.pdb + OpenBabel10062412273D + +153161 0 0 1 0 0 0 0 0999 V2000 + -2.4810 -4.9370 0.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1360 -5.6370 -0.2180 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4330 -3.4480 0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8300 -2.6410 1.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6810 -1.2470 1.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 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1 0 0 0 0 +128111 1 0 0 0 0 +129111 1 0 0 0 0 +133137 1 0 0 0 0 +133136 1 0 0 0 0 +134133 1 0 0 0 0 +135133 1 0 0 0 0 +138146 1 0 0 0 0 +138139 1 0 0 0 0 +139142 1 0 0 0 0 +139140 1 0 0 0 0 +140148 1 0 0 0 0 +140149 1 0 0 0 0 +141152 1 0 0 0 0 +141139 1 0 0 0 0 +142143 1 0 0 0 0 +143110 1 0 0 0 0 +143144 2 0 0 0 0 +145138 1 0 0 0 0 +147138 1 0 0 0 0 +150140 1 0 0 0 0 +151141 1 0 0 0 0 +153141 1 0 0 0 0 +M END diff --git a/terphenyl_simulations/data/topology_manager/3582fb6e387e57e1aaa4f40f9e958ac2/molecule/pop_trimer.pdb b/terphenyl_simulations/data/topology_manager/3582fb6e387e57e1aaa4f40f9e958ac2/molecule/pop_trimer.pdb new file mode 100644 index 0000000..634b75b --- /dev/null +++ b/terphenyl_simulations/data/topology_manager/3582fb6e387e57e1aaa4f40f9e958ac2/molecule/pop_trimer.pdb @@ -0,0 +1,156 @@ +CRYST1 29.818 21.769 23.641 90.00 90.00 90.00 P 1 +HETATM 1 C POP 1 -2.481 -4.937 0.710 0.00 0.00 C +HETATM 2 O POP 1 -2.136 -5.637 -0.218 0.00 0.00 O +HETATM 3 C POP 1 -2.433 -3.448 0.670 0.00 0.00 C +HETATM 4 C POP 1 -2.830 -2.641 1.739 0.00 0.00 C +HETATM 5 C POP 1 -2.681 -1.247 1.653 0.00 0.00 C +HETATM 6 C POP 1 -2.127 -0.638 0.507 0.00 0.00 C +HETATM 7 C POP 1 -1.947 0.831 0.438 0.00 0.00 C +HETATM 8 C POP 1 -0.698 1.450 0.168 0.00 0.00 C +HETATM 9 C POP 1 -0.655 2.855 0.050 0.00 0.00 C +HETATM 10 C POP 1 -1.795 3.660 0.221 0.00 0.00 C +HETATM 11 O POP 1 -1.575 5.001 0.067 0.00 0.00 O +HETATM 12 C POP 1 -2.684 5.875 0.244 0.00 0.00 C +HETATM 13 C POP 1 -3.003 3.051 0.523 0.00 0.00 C +HETATM 14 C POP 1 -3.076 1.654 0.626 0.00 0.00 C +HETATM 15 C POP 1 0.565 0.685 0.033 0.00 0.00 C +HETATM 16 C POP 1 1.361 0.782 -1.118 0.00 0.00 C +HETATM 17 C POP 1 2.536 0.029 -1.255 0.00 0.00 C +HETATM 18 C POP 1 2.947 -0.851 -0.242 0.00 0.00 C +HETATM 19 C POP 1 2.158 -0.947 0.911 0.00 0.00 C +HETATM 20 C POP 1 0.997 -0.182 1.051 0.00 0.00 C +HETATM 21 C POP 1 4.235 -1.647 -0.320 0.00 0.00 C +HETATM 22 N POP 1 4.292 -2.488 -1.504 0.00 0.00 N +HETATM 23 C POP 1 5.448 -0.705 -0.316 0.00 0.00 C +HETATM 24 C POP 1 -1.738 -1.473 -0.553 0.00 0.00 C +HETATM 25 C POP 1 -1.880 -2.860 -0.476 0.00 0.00 C +HETATM 26 H POP 1 -3.242 -3.072 2.642 0.00 0.00 H +HETATM 27 H POP 1 -2.966 -0.640 2.505 0.00 0.00 H +HETATM 28 H POP 1 0.290 3.353 -0.161 0.00 0.00 H +HETATM 29 H POP 1 -2.327 6.898 0.079 0.00 0.00 H +HETATM 30 H POP 1 -3.073 5.821 1.266 0.00 0.00 H +HETATM 31 H POP 1 -3.471 5.678 -0.491 0.00 0.00 H +HETATM 32 H POP 1 -3.911 3.624 0.678 0.00 0.00 H +HETATM 33 H POP 1 -4.043 1.203 0.844 0.00 0.00 H +HETATM 34 H POP 1 1.063 1.446 -1.928 0.00 0.00 H +HETATM 35 H POP 1 3.125 0.148 -2.159 0.00 0.00 H +HETATM 36 H POP 1 2.445 -1.618 1.719 0.00 0.00 H +HETATM 37 H POP 1 0.418 -0.283 1.966 0.00 0.00 H +HETATM 38 H POP 1 4.314 -2.304 0.556 0.00 0.00 H +HETATM 39 H POP 1 4.089 -2.002 -2.358 0.00 0.00 H +HETATM 40 H POP 1 6.387 -1.270 -0.346 0.00 0.00 H +HETATM 41 H POP 1 5.461 -0.076 0.578 0.00 0.00 H +HETATM 42 H POP 1 5.448 -0.049 -1.196 0.00 0.00 H +HETATM 43 H POP 1 -1.289 -1.048 -1.452 0.00 0.00 H +HETATM 44 H POP 1 -1.532 -3.477 -1.299 0.00 0.00 H +HETATM 45 C POP 2 5.272 -3.469 -1.514 0.00 0.00 C +HETATM 46 O POP 2 5.438 -4.239 -0.573 0.00 0.00 O +HETATM 47 C POP 2 6.232 -3.460 -2.661 0.00 0.00 C +HETATM 48 C POP 2 6.151 -2.534 -3.708 0.00 0.00 C +HETATM 49 C POP 2 7.135 -2.493 -4.698 0.00 0.00 C +HETATM 50 C POP 2 8.222 -3.377 -4.678 0.00 0.00 C +HETATM 51 C POP 2 9.253 -3.318 -5.735 0.00 0.00 C +HETATM 52 C POP 2 10.634 -3.150 -5.462 0.00 0.00 C +HETATM 53 C POP 2 11.540 -3.180 -6.547 0.00 0.00 C +HETATM 54 C POP 2 11.117 -3.339 -7.873 0.00 0.00 C +HETATM 55 O POP 2 12.121 -3.355 -8.802 0.00 0.00 O +HETATM 56 C POP 2 11.750 -3.497 -10.169 0.00 0.00 C +HETATM 57 C POP 2 9.760 -3.460 -8.136 0.00 0.00 C +HETATM 58 C POP 2 8.843 -3.451 -7.080 0.00 0.00 C +HETATM 59 C POP 2 11.155 -2.927 -4.092 0.00 0.00 C +HETATM 60 C POP 2 12.125 -3.775 -3.538 0.00 0.00 C +HETATM 61 C POP 2 12.598 -3.583 -2.233 0.00 0.00 C +HETATM 62 C POP 2 12.105 -2.539 -1.435 0.00 0.00 C +HETATM 63 C POP 2 11.134 -1.691 -1.983 0.00 0.00 C +HETATM 64 C POP 2 10.677 -1.876 -3.292 0.00 0.00 C +HETATM 65 C POP 2 12.635 -2.256 -0.041 0.00 0.00 C +HETATM 66 N POP 2 12.490 -3.395 0.853 0.00 0.00 N +HETATM 67 C POP 2 14.119 -1.864 -0.104 0.00 0.00 C +HETATM 68 C POP 2 8.299 -4.299 -3.620 0.00 0.00 C +HETATM 69 C POP 2 7.327 -4.330 -2.614 0.00 0.00 C +HETATM 70 H POP 2 5.354 -1.805 -3.780 0.00 0.00 H +HETATM 71 H POP 2 7.057 -1.739 -5.479 0.00 0.00 H +HETATM 72 H POP 2 12.606 -3.062 -6.359 0.00 0.00 H +HETATM 73 H POP 2 12.668 -3.489 -10.765 0.00 0.00 H +HETATM 74 H POP 2 11.133 -2.656 -10.503 0.00 0.00 H +HETATM 75 H POP 2 11.247 -4.452 -10.351 0.00 0.00 H +HETATM 76 H POP 2 9.376 -3.575 -9.144 0.00 0.00 H +HETATM 77 H POP 2 7.785 -3.567 -7.312 0.00 0.00 H +HETATM 78 H POP 2 12.514 -4.607 -4.122 0.00 0.00 H +HETATM 79 H POP 2 13.364 -4.255 -1.857 0.00 0.00 H +HETATM 80 H POP 2 10.727 -0.869 -1.398 0.00 0.00 H +HETATM 81 H POP 2 9.923 -1.193 -3.679 0.00 0.00 H +HETATM 82 H POP 2 12.081 -1.417 0.397 0.00 0.00 H +HETATM 83 H POP 2 12.842 -4.258 0.479 0.00 0.00 H +HETATM 84 H POP 2 14.504 -1.619 0.892 0.00 0.00 H +HETATM 85 H POP 2 14.278 -0.997 -0.751 0.00 0.00 H +HETATM 86 H POP 2 14.734 -2.690 -0.483 0.00 0.00 H +HETATM 87 H POP 2 9.141 -4.987 -3.552 0.00 0.00 H +HETATM 88 H POP 2 7.450 -5.019 -1.779 0.00 0.00 H +HETATM 89 C POP 3 12.663 -3.138 2.206 0.00 0.00 C +HETATM 90 O POP 3 12.096 -2.208 2.772 0.00 0.00 O +HETATM 91 C POP 3 13.698 -3.942 2.928 0.00 0.00 C +HETATM 92 C POP 3 14.483 -4.912 2.294 0.00 0.00 C +HETATM 93 C POP 3 15.517 -5.552 2.983 0.00 0.00 C +HETATM 94 C POP 3 15.804 -5.240 4.320 0.00 0.00 C +HETATM 95 C POP 3 16.906 -5.927 5.028 0.00 0.00 C +HETATM 96 C POP 3 17.977 -5.239 5.656 0.00 0.00 C +HETATM 97 C POP 3 18.936 -6.001 6.363 0.00 0.00 C +HETATM 98 C POP 3 18.882 -7.400 6.432 0.00 0.00 C +HETATM 99 O POP 3 19.886 -7.978 7.158 0.00 0.00 O +HETATM 100 C POP 3 19.889 -9.397 7.266 0.00 0.00 C +HETATM 101 C POP 3 17.855 -8.068 5.779 0.00 0.00 C +HETATM 102 C POP 3 16.880 -7.338 5.092 0.00 0.00 C +HETATM 103 C POP 3 18.135 -3.766 5.580 0.00 0.00 C +HETATM 104 C POP 3 18.214 -2.979 6.739 0.00 0.00 C +HETATM 105 C POP 3 18.323 -1.581 6.668 0.00 0.00 C +HETATM 106 C POP 3 18.367 -0.924 5.431 0.00 0.00 C +HETATM 107 C POP 3 18.287 -1.707 4.269 0.00 0.00 C +HETATM 108 C POP 3 18.187 -3.103 4.344 0.00 0.00 C +HETATM 109 C POP 3 18.601 0.574 5.306 0.00 0.00 C +HETATM 110 N POP 3 17.582 1.389 5.942 0.00 0.00 N +HETATM 111 C POP 3 19.982 0.956 5.848 0.00 0.00 C +HETATM 112 C POP 3 15.018 -4.258 4.946 0.00 0.00 C +HETATM 113 C POP 3 13.984 -3.611 4.259 0.00 0.00 C +HETATM 114 H POP 3 14.347 -5.181 1.255 0.00 0.00 H +HETATM 115 H POP 3 16.119 -6.288 2.453 0.00 0.00 H +HETATM 116 H POP 3 19.760 -5.495 6.864 0.00 0.00 H +HETATM 117 H POP 3 20.752 -9.682 7.876 0.00 0.00 H +HETATM 118 H POP 3 20.007 -9.871 6.286 0.00 0.00 H +HETATM 119 H POP 3 18.990 -9.762 7.775 0.00 0.00 H +HETATM 120 H POP 3 17.772 -9.149 5.792 0.00 0.00 H +HETATM 121 H POP 3 16.072 -7.885 4.607 0.00 0.00 H +HETATM 122 H POP 3 18.179 -3.453 7.719 0.00 0.00 H +HETATM 123 H POP 3 18.391 -1.016 7.595 0.00 0.00 H +HETATM 124 H POP 3 18.313 -1.244 3.285 0.00 0.00 H +HETATM 125 H POP 3 18.138 -3.672 3.417 0.00 0.00 H +HETATM 126 H POP 3 18.570 0.825 4.238 0.00 0.00 H +HETATM 127 H POP 3 17.199 1.110 6.834 0.00 0.00 H +HETATM 128 H POP 3 20.167 2.031 5.763 0.00 0.00 H +HETATM 129 H POP 3 20.775 0.441 5.299 0.00 0.00 H +HETATM 130 H POP 3 20.072 0.712 6.911 0.00 0.00 H +HETATM 131 H POP 3 15.223 -3.966 5.975 0.00 0.00 H +HETATM 132 H POP 3 13.424 -2.825 4.765 0.00 0.00 H +TER 133 POP 3 +HETATM 134 C CAP 4 -2.358 -6.679 2.228 0.00 0.00 C +HETATM 135 O CAP 4 -2.844 -5.369 1.947 0.00 0.00 O +HETATM 136 H CAP 4 -2.518 -7.382 1.404 0.00 0.00 H +HETATM 137 H CAP 4 -2.866 -7.065 3.116 0.00 0.00 H +HETATM 138 H CAP 4 -1.289 -6.596 2.450 0.00 0.00 H +HETATM 139 C CAP 5 19.698 4.522 3.386 0.00 0.00 C +HETATM 140 C CAP 5 18.501 4.525 4.354 0.00 0.00 C +HETATM 141 C CAP 5 18.882 5.378 5.569 0.00 0.00 C +HETATM 142 C CAP 5 17.270 5.069 3.634 0.00 0.00 C +HETATM 143 O CAP 5 18.290 3.134 4.693 0.00 0.00 O +HETATM 144 C CAP 5 17.459 2.732 5.686 0.00 0.00 C +HETATM 145 O CAP 5 16.726 3.454 6.344 0.00 0.00 O +HETATM 146 H CAP 5 19.918 5.527 3.012 0.00 0.00 H +HETATM 147 H CAP 5 20.599 4.138 3.881 0.00 0.00 H +HETATM 148 H CAP 5 19.515 3.864 2.529 0.00 0.00 H +HETATM 149 H CAP 5 19.719 4.930 6.117 0.00 0.00 H +HETATM 150 H CAP 5 18.056 5.477 6.279 0.00 0.00 H +HETATM 151 H CAP 5 19.170 6.390 5.264 0.00 0.00 H +HETATM 152 H CAP 5 16.978 4.404 2.813 0.00 0.00 H +HETATM 153 H CAP 5 16.412 5.131 4.309 0.00 0.00 H +HETATM 154 H CAP 5 17.456 6.067 3.225 0.00 0.00 H +END diff --git a/terphenyl_simulations/data/topology_manager/3582fb6e387e57e1aaa4f40f9e958ac2/molecule/pop_trimer.sdf b/terphenyl_simulations/data/topology_manager/3582fb6e387e57e1aaa4f40f9e958ac2/molecule/pop_trimer.sdf new file mode 100644 index 0000000..4f2b1b4 --- /dev/null +++ b/terphenyl_simulations/data/topology_manager/3582fb6e387e57e1aaa4f40f9e958ac2/molecule/pop_trimer.sdf @@ -0,0 +1,323 @@ +pop_trimer.pdb + -OEChem-10062412283D + +153161 0 1 0 0 0 0 0999 V2000 + -2.4810 -4.9370 0.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1360 -5.6370 -0.2180 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4330 -3.4480 0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8300 -2.6410 1.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6810 -1.2470 1.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1270 -0.6380 0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9470 0.8310 0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6980 1.4500 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6550 2.8550 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7950 3.6600 0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5750 5.0010 0.0670 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6840 5.8750 0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0030 3.0510 0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0760 1.6540 0.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5650 0.6850 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3610 0.7820 -1.1180 C 0 0 0 0 0 0 0 0 0 0 0 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5.8480 -2.2080 2.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1610 -2.9760 -1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0710 -4.4200 -2.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9390 -4.7490 -0.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9800 -2.1860 2.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9390 -3.1100 3.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6550 -5.7110 1.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.8790 -3.8950 0.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 + 15.3030 -3.4190 2.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5630 -2.2420 1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9870 -3.2370 -0.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3800 -5.5790 -1.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9790 -5.6000 3.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3290 -4.9580 3.9900 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4880 -6.9430 2.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0350 -7.5740 1.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5130 -8.7650 1.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4020 -9.3590 1.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8550 -10.5920 1.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3720 -11.8760 1.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7250 -13.0080 0.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6330 -12.8880 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0700 -14.0610 -0.4550 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6830 -13.9970 -0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2420 -11.6210 -0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8610 -10.4920 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6950 -12.0450 1.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9950 -11.6850 3.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3150 -11.7280 3.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3510 -12.1350 2.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0760 -12.5160 1.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7470 -12.4700 1.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1500 -12.8910 0.5940 C 0 0 1 0 0 0 0 0 0 0 0 0 + 15.9690 -11.7420 0.2520 N 0 0 0 0 0 0 0 0 0 0 0 0 + 15.9800 -14.0800 1.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8440 -8.7360 2.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3780 -7.5360 3.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8540 -7.1370 1.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9760 -9.2330 0.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1060 -14.0030 1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3400 -15.0170 -0.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5070 -13.4100 -1.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0970 -13.6060 0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4430 -11.4690 -1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5490 -9.5120 -0.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2110 -11.3260 3.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5410 -11.4120 4.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 + 15.3720 -12.1270 3.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5270 -12.7050 0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.6640 -13.2080 -0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 + 16.7950 -11.5210 0.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 + 16.5410 -13.8570 1.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 + 16.7020 -14.3790 0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 + 15.3330 -14.9420 1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9770 -9.1710 3.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9020 -7.0490 4.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0420 -6.5100 1.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4180 -5.2310 1.2950 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1000 -6.3720 1.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5670 -7.0340 2.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9410 -7.1260 0.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 + 17.1870 -7.5490 -1.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.9390 -8.4390 -1.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.9100 -7.7650 -0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.4000 -8.5860 -2.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.3460 -9.7000 -0.5780 O 0 0 0 0 0 0 0 0 0 0 0 0 + 15.4600 -10.7280 -0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3530 -10.7420 -1.0290 O 0 0 0 0 0 0 0 0 0 0 0 0 + 16.9580 -6.5580 -1.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 + 17.6030 -7.4160 -0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 + 17.9710 -8.0040 -1.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 + 15.2650 -7.6980 0.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9990 -8.3610 -0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.6500 -6.7600 -0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 + 16.0840 -9.1760 -3.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4270 -9.0870 -2.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 + 15.2510 -7.6070 -3.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1178 1 0 0 0 0 2 1 2 0 0 0 0 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 4 26 1 0 0 0 0 - 5 4 2 0 0 0 0 5 27 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 @@ -215,7 +215,6 @@ mop_tetramer.pdb 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 - 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 32 1 0 0 0 0 14 13 2 0 0 0 0 @@ -234,10 +233,11 @@ mop_tetramer.pdb 22 45 1 0 0 0 0 23 41 1 0 0 0 0 23 21 1 0 0 0 0 - 24 25 1 0 0 0 0 24 6 2 0 0 0 0 + 25 24 1 0 0 0 0 25 3 2 0 0 0 0 28 9 1 0 0 0 0 + 29 12 1 0 0 0 0 31 12 1 0 0 0 0 34 16 1 0 0 0 0 35 17 1 0 0 0 0 @@ -312,8 +312,8 @@ mop_tetramer.pdb 100117 1 0 0 0 0 100118 1 0 0 0 0 101120 1 0 0 0 0 -102101 2 0 0 0 0 102121 1 0 0 0 0 +102101 2 0 0 0 0 103 96 1 0 0 0 0 103108 1 0 0 0 0 104103 2 0 0 0 0 @@ -395,6 +395,7 @@ mop_tetramer.pdb 182190 1 0 0 0 0 183186 1 0 0 0 0 183184 1 0 0 0 0 +184193 1 0 0 0 0 184192 1 0 0 0 0 185183 1 0 0 0 0 186187 1 0 0 0 0 @@ -402,7 +403,6 @@ mop_tetramer.pdb 188187 2 0 0 0 0 189182 1 0 0 0 0 191182 1 0 0 0 0 -193184 1 0 0 0 0 194184 1 0 0 0 0 195185 1 0 0 0 0 196185 1 0 0 0 0 diff --git a/terphenyl_simulations/data/topology_manager/451f9f45a29652b5a884e62224630297/molecule/mop_tetramer.pdb b/terphenyl_simulations/data/topology_manager/451f9f45a29652b5a884e62224630297/molecule/mop_tetramer.pdb index 331ce19..df215d2 100644 --- a/terphenyl_simulations/data/topology_manager/451f9f45a29652b5a884e62224630297/molecule/mop_tetramer.pdb +++ b/terphenyl_simulations/data/topology_manager/451f9f45a29652b5a884e62224630297/molecule/mop_tetramer.pdb @@ -1,200 +1,200 @@ -CRYST1 27.978 26.913 13.471 90.00 90.00 90.00 P 1 -HETATM 1 C MOP 1 -3.388 -4.741 0.143 0.00 0.00 C -HETATM 2 O MOP 1 -3.788 -5.319 -0.854 0.00 0.00 O -HETATM 3 C MOP 1 -2.958 -3.326 0.144 0.00 0.00 C -HETATM 4 C MOP 1 -1.990 -2.829 1.019 0.00 0.00 C -HETATM 5 C MOP 1 -1.663 -1.468 0.992 0.00 0.00 C -HETATM 6 C MOP 1 -2.302 -0.587 0.098 0.00 0.00 C -HETATM 7 C MOP 1 -1.984 0.855 0.069 0.00 0.00 C -HETATM 8 C MOP 1 -0.704 1.350 -0.259 0.00 0.00 C -HETATM 9 C MOP 1 -0.456 2.735 -0.176 0.00 0.00 C -HETATM 10 C MOP 1 -1.454 3.639 0.174 0.00 0.00 C -HETATM 11 O MOP 1 -1.044 4.940 0.225 0.00 0.00 O -HETATM 12 C MOP 1 -2.038 5.912 0.518 0.00 0.00 C -HETATM 13 C MOP 1 -2.732 3.160 0.437 0.00 0.00 C -HETATM 14 C MOP 1 -2.990 1.784 0.390 0.00 0.00 C -HETATM 15 C MOP 1 0.401 0.472 -0.653 0.00 0.00 C -HETATM 16 C MOP 1 0.320 -0.380 -1.767 0.00 0.00 C -HETATM 17 C MOP 1 1.363 -1.245 -2.086 0.00 0.00 C -HETATM 18 C MOP 1 2.511 -1.241 -1.310 0.00 0.00 C -HETATM 19 C MOP 1 2.617 -0.375 -0.211 0.00 0.00 C -HETATM 20 C MOP 1 1.561 0.465 0.118 0.00 0.00 C -HETATM 21 C MOP 1 3.828 -0.393 0.687 0.00 0.00 C -HETATM 22 N MOP 1 3.861 -1.711 1.300 0.00 0.00 N -HETATM 23 C MOP 1 5.038 -0.047 -0.185 0.00 0.00 C -HETATM 24 C MOP 1 -3.254 -1.113 -0.787 0.00 0.00 C -HETATM 25 C MOP 1 -3.575 -2.470 -0.772 0.00 0.00 C -HETATM 26 H MOP 1 -1.482 -3.487 1.717 0.00 0.00 H -HETATM 27 H MOP 1 -0.896 -1.097 1.674 0.00 0.00 H -HETATM 28 H MOP 1 0.541 3.119 -0.390 0.00 0.00 H -HETATM 29 H MOP 1 -1.551 6.891 0.532 0.00 0.00 H -HETATM 30 H MOP 1 -2.479 5.744 1.506 0.00 0.00 H -HETATM 31 H MOP 1 -2.805 5.928 -0.263 0.00 0.00 H -HETATM 32 H MOP 1 -3.550 3.822 0.695 0.00 0.00 H -HETATM 33 H MOP 1 -3.992 1.432 0.628 0.00 0.00 H -HETATM 34 H MOP 1 -0.576 -0.392 -2.381 0.00 0.00 H -HETATM 35 H MOP 1 1.277 -1.927 -2.927 0.00 0.00 H -HETATM 36 H MOP 1 3.314 -1.931 -1.554 0.00 0.00 H -HETATM 37 H MOP 1 1.627 1.092 1.007 0.00 0.00 H -HETATM 38 H MOP 1 3.740 0.357 1.486 0.00 0.00 H -HETATM 39 H MOP 1 4.147 -2.431 0.666 0.00 0.00 H -HETATM 40 H MOP 1 5.338 -0.879 -0.830 0.00 0.00 H -HETATM 41 H MOP 1 5.904 0.234 0.405 0.00 0.00 H -HETATM 42 H MOP 1 4.826 0.817 -0.826 0.00 0.00 H -HETATM 43 H MOP 1 -3.748 -0.462 -1.505 0.00 0.00 H -HETATM 44 H MOP 1 -4.316 -2.855 -1.468 0.00 0.00 H -HETATM 45 C MOP 2 2.911 -2.051 2.255 0.00 0.00 C -HETATM 46 O MOP 2 2.450 -1.231 3.047 0.00 0.00 O -HETATM 47 C MOP 2 2.374 -3.458 2.226 0.00 0.00 C -HETATM 48 C MOP 2 2.875 -4.437 1.359 0.00 0.00 C -HETATM 49 C MOP 2 2.248 -5.680 1.234 0.00 0.00 C -HETATM 50 C MOP 2 1.108 -6.000 1.984 0.00 0.00 C -HETATM 51 C MOP 2 0.449 -7.312 1.816 0.00 0.00 C -HETATM 52 C MOP 2 1.030 -8.523 2.245 0.00 0.00 C -HETATM 53 C MOP 2 0.386 -9.752 1.985 0.00 0.00 C -HETATM 54 C MOP 2 -0.815 -9.810 1.295 0.00 0.00 C -HETATM 55 O MOP 2 -1.306 -11.067 1.087 0.00 0.00 O -HETATM 56 C MOP 2 -2.685 -11.151 0.750 0.00 0.00 C -HETATM 57 C MOP 2 -1.369 -8.627 0.830 0.00 0.00 C -HETATM 58 C MOP 2 -0.748 -7.396 1.095 0.00 0.00 C -HETATM 59 C MOP 2 2.386 -8.565 2.782 0.00 0.00 C -HETATM 60 C MOP 2 2.767 -7.933 3.972 0.00 0.00 C -HETATM 61 C MOP 2 4.104 -7.898 4.358 0.00 0.00 C -HETATM 62 C MOP 2 5.062 -8.517 3.564 0.00 0.00 C -HETATM 63 C MOP 2 4.685 -9.175 2.385 0.00 0.00 C -HETATM 64 C MOP 2 3.356 -9.187 1.997 0.00 0.00 C -HETATM 65 C MOP 2 5.686 -9.831 1.469 0.00 0.00 C -HETATM 66 N MOP 2 6.572 -8.781 1.000 0.00 0.00 N -HETATM 67 C MOP 2 6.349 -10.940 2.294 0.00 0.00 C -HETATM 68 C MOP 2 0.639 -5.041 2.894 0.00 0.00 C -HETATM 69 C MOP 2 1.263 -3.785 3.011 0.00 0.00 C -HETATM 70 H MOP 2 3.753 -4.278 0.755 0.00 0.00 H -HETATM 71 H MOP 2 2.665 -6.409 0.538 0.00 0.00 H -HETATM 72 H MOP 2 0.862 -10.686 2.285 0.00 0.00 H -HETATM 73 H MOP 2 -2.961 -12.209 0.732 0.00 0.00 H -HETATM 74 H MOP 2 -2.875 -10.742 -0.247 0.00 0.00 H -HETATM 75 H MOP 2 -3.303 -10.655 1.507 0.00 0.00 H -HETATM 76 H MOP 2 -2.267 -8.629 0.224 0.00 0.00 H -HETATM 77 H MOP 2 -1.183 -6.489 0.684 0.00 0.00 H -HETATM 78 H MOP 2 2.025 -7.427 4.583 0.00 0.00 H -HETATM 79 H MOP 2 4.402 -7.371 5.258 0.00 0.00 H -HETATM 80 H MOP 2 6.106 -8.469 3.861 0.00 0.00 H -HETATM 81 H MOP 2 3.077 -9.639 1.046 0.00 0.00 H -HETATM 82 H MOP 2 5.197 -10.278 0.599 0.00 0.00 H -HETATM 83 H MOP 2 7.253 -8.517 1.682 0.00 0.00 H -HETATM 84 H MOP 2 7.041 -10.545 3.041 0.00 0.00 H -HETATM 85 H MOP 2 6.896 -11.641 1.676 0.00 0.00 H -HETATM 86 H MOP 2 5.594 -11.540 2.819 0.00 0.00 H -HETATM 87 H MOP 2 -0.228 -5.262 3.515 0.00 0.00 H -HETATM 88 H MOP 2 0.854 -3.052 3.709 0.00 0.00 H -HETATM 89 C MOP 3 6.115 -7.810 0.115 0.00 0.00 C -HETATM 90 O MOP 3 5.251 -8.032 -0.739 0.00 0.00 O -HETATM 91 C MOP 3 6.612 -6.405 0.329 0.00 0.00 C -HETATM 92 C MOP 3 7.528 -6.097 1.343 0.00 0.00 C -HETATM 93 C MOP 3 7.848 -4.773 1.659 0.00 0.00 C -HETATM 94 C MOP 3 7.281 -3.712 0.964 0.00 0.00 C -HETATM 95 C MOP 3 7.597 -2.333 1.372 0.00 0.00 C -HETATM 96 C MOP 3 8.806 -1.687 1.036 0.00 0.00 C -HETATM 97 C MOP 3 8.994 -0.338 1.409 0.00 0.00 C -HETATM 98 C MOP 3 8.044 0.355 2.157 0.00 0.00 C -HETATM 99 O MOP 3 8.335 1.664 2.418 0.00 0.00 O -HETATM 100 C MOP 3 7.211 2.516 2.620 0.00 0.00 C -HETATM 101 C MOP 3 6.933 -0.332 2.626 0.00 0.00 C -HETATM 102 C MOP 3 6.725 -1.663 2.243 0.00 0.00 C -HETATM 103 C MOP 3 9.959 -2.445 0.535 0.00 0.00 C -HETATM 104 C MOP 3 9.991 -3.084 -0.708 0.00 0.00 C -HETATM 105 C MOP 3 11.063 -3.914 -1.043 0.00 0.00 C -HETATM 106 C MOP 3 12.117 -4.101 -0.145 0.00 0.00 C -HETATM 107 C MOP 3 12.113 -3.463 1.103 0.00 0.00 C -HETATM 108 C MOP 3 11.031 -2.640 1.421 0.00 0.00 C -HETATM 109 C MOP 3 13.164 -3.714 2.173 0.00 0.00 C -HETATM 110 N MOP 3 13.129 -5.118 2.551 0.00 0.00 N -HETATM 111 C MOP 3 14.545 -3.292 1.673 0.00 0.00 C -HETATM 112 C MOP 3 6.422 -4.016 -0.112 0.00 0.00 C -HETATM 113 C MOP 3 6.085 -5.347 -0.421 0.00 0.00 C -HETATM 114 H MOP 3 8.009 -6.852 1.941 0.00 0.00 H -HETATM 115 H MOP 3 8.544 -4.584 2.475 0.00 0.00 H -HETATM 116 H MOP 3 9.921 0.168 1.145 0.00 0.00 H -HETATM 117 H MOP 3 7.582 3.542 2.702 0.00 0.00 H -HETATM 118 H MOP 3 6.691 2.280 3.553 0.00 0.00 H -HETATM 119 H MOP 3 6.525 2.476 1.766 0.00 0.00 H -HETATM 120 H MOP 3 6.192 0.138 3.265 0.00 0.00 H -HETATM 121 H MOP 3 5.857 -2.184 2.640 0.00 0.00 H -HETATM 122 H MOP 3 9.160 -2.979 -1.401 0.00 0.00 H -HETATM 123 H MOP 3 11.058 -4.441 -1.993 0.00 0.00 H -HETATM 124 H MOP 3 12.922 -4.778 -0.418 0.00 0.00 H -HETATM 125 H MOP 3 10.981 -2.192 2.416 0.00 0.00 H -HETATM 126 H MOP 3 12.933 -3.127 3.071 0.00 0.00 H -HETATM 127 H MOP 3 13.647 -5.718 1.936 0.00 0.00 H -HETATM 128 H MOP 3 14.866 -3.883 0.807 0.00 0.00 H -HETATM 129 H MOP 3 15.300 -3.421 2.455 0.00 0.00 H -HETATM 130 H MOP 3 14.543 -2.238 1.370 0.00 0.00 H -HETATM 131 H MOP 3 5.992 -3.213 -0.707 0.00 0.00 H -HETATM 132 H MOP 3 5.374 -5.552 -1.226 0.00 0.00 H -HETATM 133 C MOP 4 11.993 -5.618 3.182 0.00 0.00 C -HETATM 134 O MOP 4 11.358 -4.981 4.017 0.00 0.00 O -HETATM 135 C MOP 4 11.489 -6.955 2.720 0.00 0.00 C -HETATM 136 C MOP 4 12.040 -7.595 1.612 0.00 0.00 C -HETATM 137 C MOP 4 11.509 -8.778 1.100 0.00 0.00 C -HETATM 138 C MOP 4 10.385 -9.360 1.673 0.00 0.00 C -HETATM 139 C MOP 4 9.839 -10.592 1.079 0.00 0.00 C -HETATM 140 C MOP 4 10.362 -11.875 1.349 0.00 0.00 C -HETATM 141 C MOP 4 9.718 -13.008 0.801 0.00 0.00 C -HETATM 142 C MOP 4 8.618 -12.889 -0.049 0.00 0.00 C -HETATM 143 O MOP 4 8.057 -14.063 -0.467 0.00 0.00 O -HETATM 144 C MOP 4 6.669 -14.002 -0.789 0.00 0.00 C -HETATM 145 C MOP 4 8.220 -11.622 -0.452 0.00 0.00 C -HETATM 146 C MOP 4 8.840 -10.493 0.097 0.00 0.00 C -HETATM 147 C MOP 4 11.685 -12.041 1.971 0.00 0.00 C -HETATM 148 C MOP 4 11.982 -11.672 3.286 0.00 0.00 C -HETATM 149 C MOP 4 13.302 -11.701 3.745 0.00 0.00 C -HETATM 150 C MOP 4 14.340 -12.106 2.901 0.00 0.00 C -HETATM 151 C MOP 4 14.068 -12.499 1.586 0.00 0.00 C -HETATM 152 C MOP 4 12.740 -12.465 1.145 0.00 0.00 C -HETATM 153 C MOP 4 15.147 -12.877 0.588 0.00 0.00 C -HETATM 154 N MOP 4 15.972 -11.731 0.252 0.00 0.00 N -HETATM 155 C MOP 4 15.964 -14.073 1.070 0.00 0.00 C -HETATM 156 C MOP 4 9.824 -8.731 2.800 0.00 0.00 C -HETATM 157 C MOP 4 10.366 -7.536 3.316 0.00 0.00 C -HETATM 158 H MOP 4 12.875 -7.173 1.085 0.00 0.00 H -HETATM 159 H MOP 4 11.978 -9.252 0.239 0.00 0.00 H -HETATM 160 H MOP 4 10.107 -14.002 1.015 0.00 0.00 H -HETATM 161 H MOP 4 6.332 -15.022 -1.000 0.00 0.00 H -HETATM 162 H MOP 4 6.490 -13.406 -1.688 0.00 0.00 H -HETATM 163 H MOP 4 6.081 -13.626 0.056 0.00 0.00 H -HETATM 164 H MOP 4 7.412 -11.468 -1.160 0.00 0.00 H -HETATM 165 H MOP 4 8.525 -9.513 -0.252 0.00 0.00 H -HETATM 166 H MOP 4 11.196 -11.314 3.945 0.00 0.00 H -HETATM 167 H MOP 4 13.525 -11.375 4.758 0.00 0.00 H -HETATM 168 H MOP 4 15.361 -12.089 3.272 0.00 0.00 H -HETATM 169 H MOP 4 12.523 -12.706 0.102 0.00 0.00 H -HETATM 170 H MOP 4 14.665 -13.191 -0.348 0.00 0.00 H -HETATM 171 H MOP 4 16.792 -11.510 0.797 0.00 0.00 H -HETATM 172 H MOP 4 16.511 -13.857 1.993 0.00 0.00 H -HETATM 173 H MOP 4 16.694 -14.374 0.312 0.00 0.00 H -HETATM 174 H MOP 4 15.308 -14.931 1.263 0.00 0.00 H -HETATM 175 H MOP 4 8.948 -9.157 3.285 0.00 0.00 H -HETATM 176 H MOP 4 9.887 -7.043 4.162 0.00 0.00 H +CRYST1 28.072 26.911 13.503 90.00 90.00 90.00 P 1 +HETATM 1 C MOP 1 -3.440 -4.728 0.037 0.00 0.00 C +HETATM 2 O MOP 1 -3.874 -5.283 -0.959 0.00 0.00 O +HETATM 3 C MOP 1 -2.984 -3.320 0.052 0.00 0.00 C +HETATM 4 C MOP 1 -2.013 -2.849 0.939 0.00 0.00 C +HETATM 5 C MOP 1 -1.675 -1.489 0.944 0.00 0.00 C +HETATM 6 C MOP 1 -2.306 -0.585 0.066 0.00 0.00 C +HETATM 7 C MOP 1 -1.982 0.856 0.063 0.00 0.00 C +HETATM 8 C MOP 1 -0.707 1.352 -0.277 0.00 0.00 C +HETATM 9 C MOP 1 -0.457 2.737 -0.193 0.00 0.00 C +HETATM 10 C MOP 1 -1.448 3.640 0.178 0.00 0.00 C +HETATM 11 O MOP 1 -1.034 4.940 0.224 0.00 0.00 O +HETATM 12 C MOP 1 -2.023 5.915 0.513 0.00 0.00 C +HETATM 13 C MOP 1 -2.719 3.159 0.465 0.00 0.00 C +HETATM 14 C MOP 1 -2.980 1.784 0.414 0.00 0.00 C +HETATM 15 C MOP 1 0.399 0.481 -0.678 0.00 0.00 C +HETATM 16 C MOP 1 0.329 -0.361 -1.801 0.00 0.00 C +HETATM 17 C MOP 1 1.383 -1.210 -2.125 0.00 0.00 C +HETATM 18 C MOP 1 2.529 -1.207 -1.344 0.00 0.00 C +HETATM 19 C MOP 1 2.621 -0.355 -0.229 0.00 0.00 C +HETATM 20 C MOP 1 1.553 0.471 0.100 0.00 0.00 C +HETATM 21 C MOP 1 3.820 -0.377 0.684 0.00 0.00 C +HETATM 22 N MOP 1 3.848 -1.698 1.294 0.00 0.00 N +HETATM 23 C MOP 1 5.045 -0.025 -0.166 0.00 0.00 C +HETATM 24 C MOP 1 -3.256 -1.087 -0.836 0.00 0.00 C +HETATM 25 C MOP 1 -3.587 -2.441 -0.851 0.00 0.00 C +HETATM 26 H MOP 1 -1.513 -3.525 1.626 0.00 0.00 H +HETATM 27 H MOP 1 -0.910 -1.138 1.636 0.00 0.00 H +HETATM 28 H MOP 1 0.537 3.120 -0.421 0.00 0.00 H +HETATM 29 H MOP 1 -1.534 6.894 0.512 0.00 0.00 H +HETATM 30 H MOP 1 -2.455 5.759 1.506 0.00 0.00 H +HETATM 31 H MOP 1 -2.797 5.925 -0.261 0.00 0.00 H +HETATM 32 H MOP 1 -3.530 3.822 0.746 0.00 0.00 H +HETATM 33 H MOP 1 -3.978 1.431 0.668 0.00 0.00 H +HETATM 34 H MOP 1 -0.567 -0.375 -2.418 0.00 0.00 H +HETATM 35 H MOP 1 1.305 -1.884 -2.973 0.00 0.00 H +HETATM 36 H MOP 1 3.340 -1.884 -1.594 0.00 0.00 H +HETATM 37 H MOP 1 1.605 1.087 0.998 0.00 0.00 H +HETATM 38 H MOP 1 3.721 0.371 1.481 0.00 0.00 H +HETATM 39 H MOP 1 4.140 -2.419 0.659 0.00 0.00 H +HETATM 40 H MOP 1 5.388 -0.869 -0.773 0.00 0.00 H +HETATM 41 H MOP 1 5.881 0.303 0.444 0.00 0.00 H +HETATM 42 H MOP 1 4.831 0.812 -0.841 0.00 0.00 H +HETATM 43 H MOP 1 -3.742 -0.417 -1.542 0.00 0.00 H +HETATM 44 H MOP 1 -4.329 -2.805 -1.557 0.00 0.00 H +HETATM 45 C MOP 2 2.898 -2.035 2.249 0.00 0.00 C +HETATM 46 O MOP 2 2.435 -1.209 3.042 0.00 0.00 O +HETATM 47 C MOP 2 2.360 -3.443 2.224 0.00 0.00 C +HETATM 48 C MOP 2 2.858 -4.425 1.363 0.00 0.00 C +HETATM 49 C MOP 2 2.235 -5.674 1.252 0.00 0.00 C +HETATM 50 C MOP 2 1.103 -5.992 2.014 0.00 0.00 C +HETATM 51 C MOP 2 0.445 -7.308 1.861 0.00 0.00 C +HETATM 52 C MOP 2 1.041 -8.518 2.270 0.00 0.00 C +HETATM 53 C MOP 2 0.397 -9.749 2.011 0.00 0.00 C +HETATM 54 C MOP 2 -0.818 -9.809 1.346 0.00 0.00 C +HETATM 55 O MOP 2 -1.304 -11.068 1.135 0.00 0.00 O +HETATM 56 C MOP 2 -2.673 -11.160 0.765 0.00 0.00 C +HETATM 57 C MOP 2 -1.392 -8.624 0.913 0.00 0.00 C +HETATM 58 C MOP 2 -0.772 -7.392 1.173 0.00 0.00 C +HETATM 59 C MOP 2 2.399 -8.560 2.804 0.00 0.00 C +HETATM 60 C MOP 2 2.779 -7.922 3.991 0.00 0.00 C +HETATM 61 C MOP 2 4.118 -7.895 4.379 0.00 0.00 C +HETATM 62 C MOP 2 5.073 -8.524 3.595 0.00 0.00 C +HETATM 63 C MOP 2 4.696 -9.188 2.417 0.00 0.00 C +HETATM 64 C MOP 2 3.365 -9.193 2.030 0.00 0.00 C +HETATM 65 C MOP 2 5.693 -9.845 1.501 0.00 0.00 C +HETATM 66 N MOP 2 6.576 -8.798 1.021 0.00 0.00 N +HETATM 67 C MOP 2 6.367 -10.950 2.318 0.00 0.00 C +HETATM 68 C MOP 2 0.632 -5.026 2.916 0.00 0.00 C +HETATM 69 C MOP 2 1.252 -3.766 3.019 0.00 0.00 C +HETATM 70 H MOP 2 3.726 -4.264 0.742 0.00 0.00 H +HETATM 71 H MOP 2 2.648 -6.404 0.557 0.00 0.00 H +HETATM 72 H MOP 2 0.883 -10.683 2.295 0.00 0.00 H +HETATM 73 H MOP 2 -2.939 -12.220 0.729 0.00 0.00 H +HETATM 74 H MOP 2 -2.844 -10.742 -0.232 0.00 0.00 H +HETATM 75 H MOP 2 -3.313 -10.678 1.512 0.00 0.00 H +HETATM 76 H MOP 2 -2.308 -8.626 0.335 0.00 0.00 H +HETATM 77 H MOP 2 -1.222 -6.483 0.786 0.00 0.00 H +HETATM 78 H MOP 2 2.040 -7.407 4.597 0.00 0.00 H +HETATM 79 H MOP 2 4.415 -7.363 5.278 0.00 0.00 H +HETATM 80 H MOP 2 6.117 -8.478 3.893 0.00 0.00 H +HETATM 81 H MOP 2 3.086 -9.653 1.080 0.00 0.00 H +HETATM 82 H MOP 2 5.202 -10.297 0.631 0.00 0.00 H +HETATM 83 H MOP 2 7.265 -8.528 1.699 0.00 0.00 H +HETATM 84 H MOP 2 7.060 -10.552 3.066 0.00 0.00 H +HETATM 85 H MOP 2 6.919 -11.644 1.696 0.00 0.00 H +HETATM 86 H MOP 2 5.620 -11.557 2.845 0.00 0.00 H +HETATM 87 H MOP 2 -0.232 -5.244 3.541 0.00 0.00 H +HETATM 88 H MOP 2 0.842 -3.029 3.708 0.00 0.00 H +HETATM 89 C MOP 3 6.111 -7.827 0.137 0.00 0.00 C +HETATM 90 O MOP 3 5.262 -8.058 -0.718 0.00 0.00 O +HETATM 91 C MOP 3 6.619 -6.424 0.341 0.00 0.00 C +HETATM 92 C MOP 3 7.528 -6.112 1.355 0.00 0.00 C +HETATM 93 C MOP 3 7.844 -4.786 1.668 0.00 0.00 C +HETATM 94 C MOP 3 7.278 -3.724 0.963 0.00 0.00 C +HETATM 95 C MOP 3 7.590 -2.345 1.371 0.00 0.00 C +HETATM 96 C MOP 3 8.798 -1.692 1.040 0.00 0.00 C +HETATM 97 C MOP 3 8.981 -0.345 1.424 0.00 0.00 C +HETATM 98 C MOP 3 8.032 0.338 2.182 0.00 0.00 C +HETATM 99 O MOP 3 8.322 1.643 2.463 0.00 0.00 O +HETATM 100 C MOP 3 7.194 2.496 2.639 0.00 0.00 C +HETATM 101 C MOP 3 6.922 -0.355 2.644 0.00 0.00 C +HETATM 102 C MOP 3 6.715 -1.682 2.245 0.00 0.00 C +HETATM 103 C MOP 3 9.957 -2.441 0.535 0.00 0.00 C +HETATM 104 C MOP 3 9.993 -3.076 -0.709 0.00 0.00 C +HETATM 105 C MOP 3 11.073 -3.895 -1.048 0.00 0.00 C +HETATM 106 C MOP 3 12.130 -4.078 -0.152 0.00 0.00 C +HETATM 107 C MOP 3 12.120 -3.445 1.099 0.00 0.00 C +HETATM 108 C MOP 3 11.033 -2.630 1.420 0.00 0.00 C +HETATM 109 C MOP 3 13.168 -3.701 2.171 0.00 0.00 C +HETATM 110 N MOP 3 13.123 -5.105 2.554 0.00 0.00 N +HETATM 111 C MOP 3 14.555 -3.293 1.676 0.00 0.00 C +HETATM 112 C MOP 3 6.419 -4.034 -0.112 0.00 0.00 C +HETATM 113 C MOP 3 6.088 -5.373 -0.410 0.00 0.00 C +HETATM 114 H MOP 3 8.011 -6.857 1.958 0.00 0.00 H +HETATM 115 H MOP 3 8.541 -4.587 2.477 0.00 0.00 H +HETATM 116 H MOP 3 9.906 0.167 1.163 0.00 0.00 H +HETATM 117 H MOP 3 7.564 3.522 2.730 0.00 0.00 H +HETATM 118 H MOP 3 6.651 2.260 3.559 0.00 0.00 H +HETATM 119 H MOP 3 6.529 2.458 1.769 0.00 0.00 H +HETATM 120 H MOP 3 6.183 0.106 3.292 0.00 0.00 H +HETATM 121 H MOP 3 5.848 -2.208 2.636 0.00 0.00 H +HETATM 122 H MOP 3 9.161 -2.976 -1.401 0.00 0.00 H +HETATM 123 H MOP 3 11.071 -4.420 -2.000 0.00 0.00 H +HETATM 124 H MOP 3 12.939 -4.749 -0.427 0.00 0.00 H +HETATM 125 H MOP 3 10.980 -2.186 2.415 0.00 0.00 H +HETATM 126 H MOP 3 12.939 -3.110 3.067 0.00 0.00 H +HETATM 127 H MOP 3 13.655 -5.711 1.956 0.00 0.00 H +HETATM 128 H MOP 3 14.879 -3.895 0.820 0.00 0.00 H +HETATM 129 H MOP 3 15.303 -3.419 2.465 0.00 0.00 H +HETATM 130 H MOP 3 14.563 -2.242 1.363 0.00 0.00 H +HETATM 131 H MOP 3 5.987 -3.237 -0.707 0.00 0.00 H +HETATM 132 H MOP 3 5.380 -5.579 -1.216 0.00 0.00 H +HETATM 133 C MOP 4 11.979 -5.600 3.171 0.00 0.00 C +HETATM 134 O MOP 4 11.329 -4.958 3.990 0.00 0.00 O +HETATM 135 C MOP 4 11.488 -6.943 2.714 0.00 0.00 C +HETATM 136 C MOP 4 12.035 -7.574 1.598 0.00 0.00 C +HETATM 137 C MOP 4 11.513 -8.765 1.094 0.00 0.00 C +HETATM 138 C MOP 4 10.402 -9.359 1.680 0.00 0.00 C +HETATM 139 C MOP 4 9.855 -10.592 1.088 0.00 0.00 C +HETATM 140 C MOP 4 10.372 -11.876 1.367 0.00 0.00 C +HETATM 141 C MOP 4 9.725 -13.008 0.823 0.00 0.00 C +HETATM 142 C MOP 4 8.633 -12.888 -0.036 0.00 0.00 C +HETATM 143 O MOP 4 8.070 -14.061 -0.455 0.00 0.00 O +HETATM 144 C MOP 4 6.683 -13.997 -0.776 0.00 0.00 C +HETATM 145 C MOP 4 8.242 -11.621 -0.449 0.00 0.00 C +HETATM 146 C MOP 4 8.861 -10.492 0.101 0.00 0.00 C +HETATM 147 C MOP 4 11.695 -12.045 1.988 0.00 0.00 C +HETATM 148 C MOP 4 11.995 -11.685 3.304 0.00 0.00 C +HETATM 149 C MOP 4 13.315 -11.728 3.763 0.00 0.00 C +HETATM 150 C MOP 4 14.351 -12.135 2.915 0.00 0.00 C +HETATM 151 C MOP 4 14.076 -12.516 1.598 0.00 0.00 C +HETATM 152 C MOP 4 12.747 -12.470 1.159 0.00 0.00 C +HETATM 153 C MOP 4 15.150 -12.891 0.594 0.00 0.00 C +HETATM 154 N MOP 4 15.969 -11.742 0.252 0.00 0.00 N +HETATM 155 C MOP 4 15.980 -14.080 1.069 0.00 0.00 C +HETATM 156 C MOP 4 9.844 -8.736 2.813 0.00 0.00 C +HETATM 157 C MOP 4 10.378 -7.536 3.323 0.00 0.00 C +HETATM 158 H MOP 4 12.854 -7.137 1.056 0.00 0.00 H +HETATM 159 H MOP 4 11.976 -9.233 0.227 0.00 0.00 H +HETATM 160 H MOP 4 10.106 -14.003 1.046 0.00 0.00 H +HETATM 161 H MOP 4 6.340 -15.017 -0.974 0.00 0.00 H +HETATM 162 H MOP 4 6.507 -13.410 -1.683 0.00 0.00 H +HETATM 163 H MOP 4 6.097 -13.606 0.064 0.00 0.00 H +HETATM 164 H MOP 4 7.443 -11.469 -1.166 0.00 0.00 H +HETATM 165 H MOP 4 8.549 -9.512 -0.251 0.00 0.00 H +HETATM 166 H MOP 4 11.211 -11.326 3.967 0.00 0.00 H +HETATM 167 H MOP 4 13.541 -11.412 4.778 0.00 0.00 H +HETATM 168 H MOP 4 15.372 -12.127 3.286 0.00 0.00 H +HETATM 169 H MOP 4 12.527 -12.705 0.115 0.00 0.00 H +HETATM 170 H MOP 4 14.664 -13.208 -0.339 0.00 0.00 H +HETATM 171 H MOP 4 16.795 -11.521 0.788 0.00 0.00 H +HETATM 172 H MOP 4 16.541 -13.857 1.982 0.00 0.00 H +HETATM 173 H MOP 4 16.702 -14.379 0.302 0.00 0.00 H +HETATM 174 H MOP 4 15.333 -14.942 1.274 0.00 0.00 H +HETATM 175 H MOP 4 8.977 -9.171 3.304 0.00 0.00 H +HETATM 176 H MOP 4 9.902 -7.049 4.173 0.00 0.00 H TER 177 MOP 4 -HETATM 178 C CAP 5 -3.958 -6.528 1.552 0.00 0.00 C -HETATM 179 O CAP 5 -3.374 -5.230 1.408 0.00 0.00 O -HETATM 180 H CAP 5 -5.012 -6.422 1.814 0.00 0.00 H -HETATM 181 H CAP 5 -3.444 -7.048 2.365 0.00 0.00 H -HETATM 182 H CAP 5 -3.870 -7.134 0.645 0.00 0.00 H -HETATM 183 C CAP 6 17.179 -7.524 -1.197 0.00 0.00 C -HETATM 184 C CAP 6 15.937 -8.423 -1.169 0.00 0.00 C -HETATM 185 C CAP 6 14.901 -7.758 -0.273 0.00 0.00 C -HETATM 186 C CAP 6 15.403 -8.569 -2.600 0.00 0.00 C -HETATM 187 O CAP 6 16.348 -9.684 -0.569 0.00 0.00 O -HETATM 188 C CAP 6 15.466 -10.715 -0.511 0.00 0.00 C -HETATM 189 O CAP 6 14.361 -10.730 -1.033 0.00 0.00 O -HETATM 190 H CAP 6 16.943 -6.531 -1.596 0.00 0.00 H -HETATM 191 H CAP 6 17.595 -7.397 -0.191 0.00 0.00 H -HETATM 192 H CAP 6 17.966 -7.967 -1.815 0.00 0.00 H -HETATM 193 H CAP 6 15.242 -7.712 0.768 0.00 0.00 H -HETATM 194 H CAP 6 13.984 -8.346 -0.285 0.00 0.00 H -HETATM 195 H CAP 6 14.653 -6.744 -0.606 0.00 0.00 H -HETATM 196 H CAP 6 16.085 -9.166 -3.213 0.00 0.00 H -HETATM 197 H CAP 6 14.426 -9.063 -2.633 0.00 0.00 H -HETATM 198 H CAP 6 15.263 -7.590 -3.072 0.00 0.00 H +HETATM 178 C CAP 5 -4.042 -6.510 1.435 0.00 0.00 C +HETATM 179 O CAP 5 -3.418 -5.231 1.295 0.00 0.00 O +HETATM 180 H CAP 5 -5.100 -6.372 1.666 0.00 0.00 H +HETATM 181 H CAP 5 -3.567 -7.034 2.268 0.00 0.00 H +HETATM 182 H CAP 5 -3.941 -7.126 0.536 0.00 0.00 H +HETATM 183 C CAP 6 17.187 -7.549 -1.215 0.00 0.00 C +HETATM 184 C CAP 6 15.939 -8.439 -1.179 0.00 0.00 C +HETATM 185 C CAP 6 14.910 -7.765 -0.281 0.00 0.00 C +HETATM 186 C CAP 6 15.400 -8.586 -2.609 0.00 0.00 C +HETATM 187 O CAP 6 16.346 -9.700 -0.578 0.00 0.00 O +HETATM 188 C CAP 6 15.460 -10.728 -0.513 0.00 0.00 C +HETATM 189 O CAP 6 14.353 -10.742 -1.029 0.00 0.00 O +HETATM 190 H CAP 6 16.958 -6.558 -1.623 0.00 0.00 H +HETATM 191 H CAP 6 17.603 -7.416 -0.210 0.00 0.00 H +HETATM 192 H CAP 6 17.971 -8.004 -1.828 0.00 0.00 H +HETATM 193 H CAP 6 15.265 -7.698 0.755 0.00 0.00 H +HETATM 194 H CAP 6 13.999 -8.361 -0.266 0.00 0.00 H +HETATM 195 H CAP 6 14.650 -6.760 -0.629 0.00 0.00 H +HETATM 196 H CAP 6 16.084 -9.176 -3.226 0.00 0.00 H +HETATM 197 H CAP 6 14.427 -9.087 -2.639 0.00 0.00 H +HETATM 198 H CAP 6 15.251 -7.607 -3.077 0.00 0.00 H END diff --git a/terphenyl_simulations/data/topology_manager/451f9f45a29652b5a884e62224630297/molecule/mop_tetramer_bespoke_openff-2.0.0.gro b/terphenyl_simulations/data/topology_manager/451f9f45a29652b5a884e62224630297/molecule/mop_tetramer_bespoke_openff-2.0.0.gro index 94eead4..db86251 100644 --- a/terphenyl_simulations/data/topology_manager/451f9f45a29652b5a884e62224630297/molecule/mop_tetramer_bespoke_openff-2.0.0.gro +++ b/terphenyl_simulations/data/topology_manager/451f9f45a29652b5a884e62224630297/molecule/mop_tetramer_bespoke_openff-2.0.0.gro @@ -1,200 +1,200 @@ Generated by Interchange 197 - 1MOP C1 1 -0.339 -0.474 0.014 - 1MOP O2 2 -0.379 -0.532 -0.085 - 1MOP C3 3 -0.296 -0.333 0.014 - 1MOP C4 4 -0.199 -0.283 0.102 - 1MOP C5 5 -0.166 -0.147 0.099 - 1MOP C6 6 -0.230 -0.059 0.010 - 1MOP C7 7 -0.198 0.086 0.007 - 1MOP C8 8 -0.070 0.135 -0.026 - 1MOP C9 9 -0.046 0.274 -0.018 - 1MOP C10 10 -0.145 0.364 0.017 - 1MOP O11 11 -0.104 0.494 0.023 - 1MOP C12 12 -0.204 0.591 0.052 - 1MOP C13 13 -0.273 0.316 0.044 - 1MOP C14 14 -0.299 0.178 0.039 - 1MOP C15 15 0.040 0.047 -0.065 - 1MOP C16 16 0.032 -0.038 -0.177 - 1MOP C17 17 0.136 -0.125 -0.209 - 1MOP C18 18 0.251 -0.124 -0.131 - 1MOP C19 19 0.262 -0.038 -0.021 - 1MOP C20 20 0.156 0.047 0.012 - 1MOP C21 21 0.383 -0.039 0.069 - 1MOP N22 22 0.386 -0.171 0.130 - 1MOP C23 23 0.504 -0.005 -0.018 - 1MOP C24 24 -0.325 -0.111 -0.079 - 1MOP C25 25 -0.358 -0.247 -0.077 - 1MOP H26 26 -0.148 -0.349 0.172 - 1MOP H27 27 -0.090 -0.110 0.167 - 1MOP H28 28 0.054 0.312 -0.039 - 1MOP H29 29 -0.155 0.689 0.053 - 1MOP H30 30 -0.248 0.574 0.151 - 1MOP H31 31 -0.280 0.593 -0.026 - 1MOP H32 32 -0.355 0.382 0.069 - 1MOP H33 33 -0.399 0.143 0.063 - 1MOP H34 34 -0.058 -0.039 -0.238 - 1MOP H35 35 0.128 -0.193 -0.293 - 1MOP H36 36 0.331 -0.193 -0.155 - 1MOP H37 37 0.163 0.109 0.101 - 1MOP H38 38 0.374 0.036 0.149 - 1MOP H39 39 0.415 -0.243 0.067 - 1MOP H40 40 0.534 -0.088 -0.083 - 1MOP H41 41 0.590 0.023 0.041 - 1MOP H42 42 0.483 0.082 -0.083 - 1MOP H43 43 -0.375 -0.046 -0.150 - 1MOP H44 44 -0.432 -0.286 -0.147 - 2MOP C45 45 0.291 -0.205 0.226 - 2MOP O46 46 0.245 -0.123 0.305 - 2MOP C47 47 0.237 -0.346 0.223 - 2MOP C48 48 0.288 -0.444 0.136 - 2MOP C49 49 0.225 -0.568 0.123 - 2MOP C50 50 0.111 -0.600 0.198 - 2MOP C51 51 0.045 -0.731 0.182 - 2MOP C52 52 0.103 -0.852 0.225 - 2MOP C53 53 0.039 -0.975 0.198 - 2MOP C54 54 -0.082 -0.981 0.130 - 2MOP O55 55 -0.131 -1.107 0.109 - 2MOP C56 56 -0.268 -1.115 0.075 - 2MOP C57 57 -0.137 -0.863 0.083 - 2MOP C58 58 -0.075 -0.740 0.110 - 2MOP C59 59 0.239 -0.856 0.278 - 2MOP C60 60 0.277 -0.793 0.397 - 2MOP C61 61 0.410 -0.790 0.436 - 2MOP C62 62 0.506 -0.852 0.356 - 2MOP C63 63 0.468 -0.918 0.238 - 2MOP C64 64 0.336 -0.919 0.200 - 2MOP C65 65 0.569 -0.983 0.147 - 2MOP N66 66 0.657 -0.878 0.100 - 2MOP C67 67 0.635 -1.094 0.229 - 2MOP C68 68 0.064 -0.504 0.289 - 2MOP C69 69 0.126 -0.379 0.301 - 2MOP H70 70 0.375 -0.428 0.076 - 2MOP H71 71 0.266 -0.641 0.054 - 2MOP H72 72 0.086 -1.069 0.229 - 2MOP H73 73 -0.296 -1.221 0.073 - 2MOP H74 74 -0.288 -1.074 -0.025 - 2MOP H75 75 -0.330 -1.066 0.151 - 2MOP H76 76 -0.227 -0.863 0.022 - 2MOP H77 77 -0.118 -0.649 0.068 - 2MOP H78 78 0.202 -0.743 0.458 - 2MOP H79 79 0.440 -0.737 0.526 - 2MOP H80 80 0.611 -0.847 0.386 - 2MOP H81 81 0.308 -0.964 0.105 - 2MOP H82 82 0.520 -1.028 0.060 - 2MOP H83 83 0.725 -0.852 0.168 - 2MOP H84 84 0.704 -1.054 0.304 - 2MOP H85 85 0.690 -1.164 0.168 - 2MOP H86 86 0.559 -1.154 0.282 - 2MOP H87 87 -0.023 -0.526 0.352 - 2MOP H88 88 0.085 -0.305 0.371 - 3MOP C89 89 0.612 -0.781 0.012 - 3MOP O90 90 0.525 -0.803 -0.074 - 3MOP C91 91 0.661 -0.641 0.033 - 3MOP C92 92 0.753 -0.610 0.134 - 3MOP C93 93 0.785 -0.477 0.166 - 3MOP C94 94 0.728 -0.371 0.096 - 3MOP C95 95 0.760 -0.233 0.137 - 3MOP C96 96 0.881 -0.169 0.104 - 3MOP C97 97 0.899 -0.034 0.141 - 3MOP C98 98 0.804 0.036 0.216 - 3MOP O99 99 0.834 0.166 0.242 - 3MOP C100 100 0.721 0.252 0.262 - 3MOP C101 101 0.693 -0.033 0.263 - 3MOP C102 102 0.672 -0.166 0.224 + 1MOP C1 1 -0.344 -0.473 0.004 + 1MOP O2 2 -0.387 -0.528 -0.096 + 1MOP C3 3 -0.298 -0.332 0.005 + 1MOP C4 4 -0.201 -0.285 0.094 + 1MOP C5 5 -0.168 -0.149 0.094 + 1MOP C6 6 -0.231 -0.058 0.007 + 1MOP C7 7 -0.198 0.086 0.006 + 1MOP C8 8 -0.071 0.135 -0.028 + 1MOP C9 9 -0.046 0.274 -0.019 + 1MOP C10 10 -0.145 0.364 0.018 + 1MOP O11 11 -0.103 0.494 0.022 + 1MOP C12 12 -0.202 0.592 0.051 + 1MOP C13 13 -0.272 0.316 0.047 + 1MOP C14 14 -0.298 0.178 0.041 + 1MOP C15 15 0.040 0.048 -0.068 + 1MOP C16 16 0.033 -0.036 -0.180 + 1MOP C17 17 0.138 -0.121 -0.213 + 1MOP C18 18 0.253 -0.121 -0.134 + 1MOP C19 19 0.262 -0.036 -0.023 + 1MOP C20 20 0.155 0.047 0.010 + 1MOP C21 21 0.382 -0.038 0.068 + 1MOP N22 22 0.385 -0.170 0.129 + 1MOP C23 23 0.505 -0.003 -0.017 + 1MOP C24 24 -0.326 -0.109 -0.084 + 1MOP C25 25 -0.359 -0.244 -0.085 + 1MOP H26 26 -0.151 -0.353 0.163 + 1MOP H27 27 -0.091 -0.114 0.164 + 1MOP H28 28 0.054 0.312 -0.042 + 1MOP H29 29 -0.153 0.689 0.051 + 1MOP H30 30 -0.246 0.576 0.151 + 1MOP H31 31 -0.280 0.592 -0.026 + 1MOP H32 32 -0.353 0.382 0.075 + 1MOP H33 33 -0.398 0.143 0.067 + 1MOP H34 34 -0.057 -0.038 -0.242 + 1MOP H35 35 0.130 -0.188 -0.297 + 1MOP H36 36 0.334 -0.188 -0.159 + 1MOP H37 37 0.160 0.109 0.100 + 1MOP H38 38 0.372 0.037 0.148 + 1MOP H39 39 0.414 -0.242 0.066 + 1MOP H40 40 0.539 -0.087 -0.077 + 1MOP H41 41 0.588 0.030 0.044 + 1MOP H42 42 0.483 0.081 -0.084 + 1MOP H43 43 -0.374 -0.042 -0.154 + 1MOP H44 44 -0.433 -0.280 -0.156 + 2MOP C45 45 0.290 -0.204 0.225 + 2MOP O46 46 0.244 -0.121 0.304 + 2MOP C47 47 0.236 -0.344 0.222 + 2MOP C48 48 0.286 -0.442 0.136 + 2MOP C49 49 0.224 -0.567 0.125 + 2MOP C50 50 0.110 -0.599 0.201 + 2MOP C51 51 0.045 -0.731 0.186 + 2MOP C52 52 0.104 -0.852 0.227 + 2MOP C53 53 0.040 -0.975 0.201 + 2MOP C54 54 -0.082 -0.981 0.135 + 2MOP O55 55 -0.130 -1.107 0.114 + 2MOP C56 56 -0.267 -1.116 0.077 + 2MOP C57 57 -0.139 -0.862 0.091 + 2MOP C58 58 -0.077 -0.739 0.117 + 2MOP C59 59 0.240 -0.856 0.280 + 2MOP C60 60 0.278 -0.792 0.399 + 2MOP C61 61 0.412 -0.790 0.438 + 2MOP C62 62 0.507 -0.852 0.360 + 2MOP C63 63 0.470 -0.919 0.242 + 2MOP C64 64 0.336 -0.919 0.203 + 2MOP C65 65 0.569 -0.985 0.150 + 2MOP N66 66 0.658 -0.880 0.102 + 2MOP C67 67 0.637 -1.095 0.232 + 2MOP C68 68 0.063 -0.503 0.292 + 2MOP C69 69 0.125 -0.377 0.302 + 2MOP H70 70 0.373 -0.426 0.074 + 2MOP H71 71 0.265 -0.640 0.056 + 2MOP H72 72 0.088 -1.068 0.230 + 2MOP H73 73 -0.294 -1.222 0.073 + 2MOP H74 74 -0.284 -1.074 -0.023 + 2MOP H75 75 -0.331 -1.068 0.151 + 2MOP H76 76 -0.231 -0.863 0.034 + 2MOP H77 77 -0.122 -0.648 0.079 + 2MOP H78 78 0.204 -0.741 0.460 + 2MOP H79 79 0.442 -0.736 0.528 + 2MOP H80 80 0.612 -0.848 0.389 + 2MOP H81 81 0.309 -0.965 0.108 + 2MOP H82 82 0.520 -1.030 0.063 + 2MOP H83 83 0.726 -0.853 0.170 + 2MOP H84 84 0.706 -1.055 0.307 + 2MOP H85 85 0.692 -1.164 0.170 + 2MOP H86 86 0.562 -1.156 0.285 + 2MOP H87 87 -0.023 -0.524 0.354 + 2MOP H88 88 0.084 -0.303 0.371 + 3MOP C89 89 0.611 -0.783 0.014 + 3MOP O90 90 0.526 -0.806 -0.072 + 3MOP C91 91 0.662 -0.642 0.034 + 3MOP C92 92 0.753 -0.611 0.136 + 3MOP C93 93 0.784 -0.479 0.167 + 3MOP C94 94 0.728 -0.372 0.096 + 3MOP C95 95 0.759 -0.235 0.137 + 3MOP C96 96 0.880 -0.169 0.104 + 3MOP C97 97 0.898 -0.034 0.142 + 3MOP C98 98 0.803 0.034 0.218 + 3MOP O99 99 0.832 0.164 0.246 + 3MOP C100 100 0.719 0.250 0.264 + 3MOP C101 101 0.692 -0.036 0.264 + 3MOP C102 102 0.672 -0.168 0.225 3MOP C103 103 0.996 -0.244 0.054 3MOP C104 104 0.999 -0.308 -0.071 - 3MOP C105 105 1.106 -0.391 -0.104 - 3MOP C106 106 1.212 -0.410 -0.014 - 3MOP C107 107 1.211 -0.346 0.110 - 3MOP C108 108 1.103 -0.264 0.142 - 3MOP C109 109 1.316 -0.371 0.217 - 3MOP N110 110 1.313 -0.512 0.255 - 3MOP C111 111 1.455 -0.329 0.167 - 3MOP C112 112 0.642 -0.402 -0.011 - 3MOP C113 113 0.608 -0.535 -0.042 - 3MOP H114 114 0.801 -0.685 0.194 - 3MOP H115 115 0.854 -0.458 0.248 - 3MOP H116 116 0.992 0.017 0.114 - 3MOP H117 117 0.758 0.354 0.270 - 3MOP H118 118 0.669 0.228 0.355 - 3MOP H119 119 0.653 0.248 0.177 - 3MOP H120 120 0.619 0.014 0.326 - 3MOP H121 121 0.586 -0.218 0.264 + 3MOP C105 105 1.107 -0.390 -0.105 + 3MOP C106 106 1.213 -0.408 -0.015 + 3MOP C107 107 1.212 -0.344 0.110 + 3MOP C108 108 1.103 -0.263 0.142 + 3MOP C109 109 1.317 -0.370 0.217 + 3MOP N110 110 1.312 -0.511 0.255 + 3MOP C111 111 1.456 -0.329 0.168 + 3MOP C112 112 0.642 -0.403 -0.011 + 3MOP C113 113 0.609 -0.537 -0.041 + 3MOP H114 114 0.801 -0.686 0.196 + 3MOP H115 115 0.854 -0.459 0.248 + 3MOP H116 116 0.991 0.017 0.116 + 3MOP H117 117 0.756 0.352 0.273 + 3MOP H118 118 0.665 0.226 0.356 + 3MOP H119 119 0.653 0.246 0.177 + 3MOP H120 120 0.618 0.011 0.329 + 3MOP H121 121 0.585 -0.221 0.264 3MOP H122 122 0.916 -0.298 -0.140 - 3MOP H123 123 1.106 -0.444 -0.199 - 3MOP H124 124 1.292 -0.478 -0.042 + 3MOP H123 123 1.107 -0.442 -0.200 + 3MOP H124 124 1.294 -0.475 -0.043 3MOP H125 125 1.098 -0.219 0.242 - 3MOP H126 126 1.293 -0.313 0.307 - 3MOP H127 127 1.365 -0.572 0.194 - 3MOP H128 128 1.487 -0.388 0.081 + 3MOP H126 126 1.294 -0.311 0.307 + 3MOP H127 127 1.366 -0.571 0.196 + 3MOP H128 128 1.488 -0.390 0.082 3MOP H129 129 1.530 -0.342 0.246 - 3MOP H130 130 1.454 -0.224 0.137 - 3MOP H131 131 0.599 -0.321 -0.071 - 3MOP H132 132 0.537 -0.555 -0.123 - 4MOP C133 133 1.199 -0.562 0.318 - 4MOP O134 134 1.136 -0.498 0.402 - 4MOP C135 135 1.149 -0.696 0.272 - 4MOP C136 136 1.204 -0.760 0.161 - 4MOP C137 137 1.151 -0.878 0.110 - 4MOP C138 138 1.038 -0.936 0.167 - 4MOP C139 139 0.984 -1.059 0.108 - 4MOP C140 140 1.036 -1.188 0.135 - 4MOP C141 141 0.972 -1.301 0.080 - 4MOP C142 142 0.862 -1.289 -0.005 - 4MOP O143 143 0.806 -1.406 -0.047 - 4MOP C144 144 0.667 -1.400 -0.079 - 4MOP C145 145 0.822 -1.162 -0.045 - 4MOP C146 146 0.884 -1.049 0.010 - 4MOP C147 147 1.168 -1.204 0.197 - 4MOP C148 148 1.198 -1.167 0.329 - 4MOP C149 149 1.330 -1.170 0.375 - 4MOP C150 150 1.434 -1.211 0.290 - 4MOP C151 151 1.407 -1.250 0.159 - 4MOP C152 152 1.274 -1.247 0.114 - 4MOP C153 153 1.515 -1.288 0.059 - 4MOP N154 154 1.597 -1.173 0.025 - 4MOP C155 155 1.596 -1.407 0.107 - 4MOP C156 156 0.982 -0.873 0.280 - 4MOP C157 157 1.037 -0.754 0.332 - 4MOP H158 158 1.288 -0.717 0.108 - 4MOP H159 159 1.198 -0.925 0.024 - 4MOP H160 160 1.011 -1.400 0.102 - 4MOP H161 161 0.633 -1.502 -0.100 - 4MOP H162 162 0.649 -1.341 -0.169 - 4MOP H163 163 0.608 -1.363 0.006 - 4MOP H164 164 0.741 -1.147 -0.116 - 4MOP H165 165 0.852 -0.951 -0.025 - 4MOP H166 166 1.120 -1.131 0.394 - 4MOP H167 167 1.352 -1.138 0.476 - 4MOP H168 168 1.536 -1.209 0.327 - 4MOP H169 169 1.252 -1.271 0.010 - 4MOP H170 170 1.466 -1.319 -0.035 - 4MOP H171 171 1.679 -1.151 0.080 - 4MOP H172 172 1.651 -1.386 0.199 - 4MOP H173 173 1.669 -1.437 0.031 - 4MOP H174 174 1.531 -1.493 0.126 - 4MOP H175 175 0.895 -0.916 0.328 - 4MOP H176 176 0.989 -0.704 0.416 - 5CAP C177 177 -0.396 -0.653 0.155 - 5CAP O178 178 -0.337 -0.523 0.141 - 5CAP H179 179 -0.501 -0.642 0.181 - 5CAP H180 180 -0.344 -0.705 0.237 - 5CAP H181 181 -0.387 -0.713 0.064 - 6CAP C182 182 1.718 -0.752 -0.120 - 6CAP C183 183 1.594 -0.842 -0.117 - 6CAP C184 184 1.490 -0.776 -0.027 - 6CAP C185 185 1.540 -0.857 -0.260 - 6CAP O186 186 1.635 -0.968 -0.057 - 6CAP C187 187 1.547 -1.072 -0.051 - 6CAP O188 188 1.436 -1.073 -0.103 - 6CAP H189 189 1.694 -0.653 -0.160 - 6CAP H190 190 1.760 -0.740 -0.019 - 6CAP H191 191 1.797 -0.797 -0.182 - 6CAP H192 192 1.524 -0.771 0.077 - 6CAP H193 193 1.398 -0.835 -0.028 - 6CAP H194 194 1.465 -0.674 -0.061 - 6CAP H195 195 1.609 -0.917 -0.321 - 6CAP H196 196 1.443 -0.906 -0.263 - 6CAP H197 197 1.526 -0.759 -0.307 + 3MOP H130 130 1.456 -0.224 0.136 + 3MOP H131 131 0.599 -0.324 -0.071 + 3MOP H132 132 0.538 -0.558 -0.122 + 4MOP C133 133 1.198 -0.560 0.317 + 4MOP O134 134 1.133 -0.496 0.399 + 4MOP C135 135 1.149 -0.694 0.271 + 4MOP C136 136 1.204 -0.757 0.160 + 4MOP C137 137 1.151 -0.876 0.109 + 4MOP C138 138 1.040 -0.936 0.168 + 4MOP C139 139 0.986 -1.059 0.109 + 4MOP C140 140 1.037 -1.188 0.137 + 4MOP C141 141 0.972 -1.301 0.082 + 4MOP C142 142 0.863 -1.289 -0.004 + 4MOP O143 143 0.807 -1.406 -0.046 + 4MOP C144 144 0.668 -1.400 -0.078 + 4MOP C145 145 0.824 -1.162 -0.045 + 4MOP C146 146 0.886 -1.049 0.010 + 4MOP C147 147 1.170 -1.205 0.199 + 4MOP C148 148 1.200 -1.168 0.330 + 4MOP C149 149 1.332 -1.173 0.376 + 4MOP C150 150 1.435 -1.214 0.292 + 4MOP C151 151 1.408 -1.252 0.160 + 4MOP C152 152 1.275 -1.247 0.116 + 4MOP C153 153 1.515 -1.289 0.059 + 4MOP N154 154 1.597 -1.174 0.025 + 4MOP C155 155 1.598 -1.408 0.107 + 4MOP C156 156 0.984 -0.874 0.281 + 4MOP C157 157 1.038 -0.754 0.332 + 4MOP H158 158 1.285 -0.714 0.106 + 4MOP H159 159 1.198 -0.923 0.023 + 4MOP H160 160 1.011 -1.400 0.105 + 4MOP H161 161 0.634 -1.502 -0.097 + 4MOP H162 162 0.651 -1.341 -0.168 + 4MOP H163 163 0.610 -1.361 0.006 + 4MOP H164 164 0.744 -1.147 -0.117 + 4MOP H165 165 0.855 -0.951 -0.025 + 4MOP H166 166 1.121 -1.133 0.397 + 4MOP H167 167 1.354 -1.141 0.478 + 4MOP H168 168 1.537 -1.213 0.329 + 4MOP H169 169 1.253 -1.271 0.012 + 4MOP H170 170 1.466 -1.321 -0.034 + 4MOP H171 171 1.680 -1.152 0.079 + 4MOP H172 172 1.654 -1.386 0.198 + 4MOP H173 173 1.670 -1.438 0.030 + 4MOP H174 174 1.533 -1.494 0.127 + 4MOP H175 175 0.898 -0.917 0.330 + 4MOP H176 176 0.990 -0.705 0.417 + 5CAP C177 177 -0.404 -0.651 0.144 + 5CAP O178 178 -0.342 -0.523 0.130 + 5CAP H179 179 -0.510 -0.637 0.167 + 5CAP H180 180 -0.357 -0.703 0.227 + 5CAP H181 181 -0.394 -0.713 0.054 + 6CAP C182 182 1.719 -0.755 -0.122 + 6CAP C183 183 1.594 -0.844 -0.118 + 6CAP C184 184 1.491 -0.776 -0.028 + 6CAP C185 185 1.540 -0.859 -0.261 + 6CAP O186 186 1.635 -0.970 -0.058 + 6CAP C187 187 1.546 -1.073 -0.051 + 6CAP O188 188 1.435 -1.074 -0.103 + 6CAP H189 189 1.696 -0.656 -0.162 + 6CAP H190 190 1.760 -0.742 -0.021 + 6CAP H191 191 1.797 -0.800 -0.183 + 6CAP H192 192 1.527 -0.770 0.076 + 6CAP H193 193 1.400 -0.836 -0.027 + 6CAP H194 194 1.465 -0.676 -0.063 + 6CAP H195 195 1.608 -0.918 -0.323 + 6CAP H196 196 1.443 -0.909 -0.264 + 6CAP H197 197 1.525 -0.761 -0.308 5.0000000 5.0000000 5.0000000 diff --git a/terphenyl_simulations/data/topology_manager/451f9f45a29652b5a884e62224630297/molecule/mop_tetramer_bespoke_openff-2.0.0.top b/terphenyl_simulations/data/topology_manager/451f9f45a29652b5a884e62224630297/molecule/mop_tetramer_bespoke_openff-2.0.0.top index f3d965e..3554a5a 100644 --- a/terphenyl_simulations/data/topology_manager/451f9f45a29652b5a884e62224630297/molecule/mop_tetramer_bespoke_openff-2.0.0.top +++ b/terphenyl_simulations/data/topology_manager/451f9f45a29652b5a884e62224630297/molecule/mop_tetramer_bespoke_openff-2.0.0.top @@ -207,663 +207,663 @@ mop_tetramer.pdb 3 [ atoms ] ;index, atom type, resnum, resname, name, cgnr, charge, mass - 1 mop_tetramer.pdb_0 1 MOP C1 1 0.644729971548 12.010780000000 - 2 mop_tetramer.pdb_1 1 MOP O2 1 -0.544619977812 15.999430000000 - 3 mop_tetramer.pdb_2 1 MOP C3 1 -0.136559993366 12.010780000000 - 4 mop_tetramer.pdb_3 1 MOP C4 1 -0.076540001074 12.010780000000 - 5 mop_tetramer.pdb_4 1 MOP C5 1 -0.130530000070 12.010780000000 - 6 mop_tetramer.pdb_5 1 MOP C6 1 0.000929999643 12.010780000000 - 7 mop_tetramer.pdb_6 1 MOP C7 1 -0.074950002471 12.010780000000 - 8 mop_tetramer.pdb_7 1 MOP C8 1 0.010059999896 12.010780000000 - 9 mop_tetramer.pdb_8 1 MOP C9 1 -0.200039998034 12.010780000000 - 10 mop_tetramer.pdb_9 1 MOP C10 1 0.127100005408 12.010780000000 - 11 mop_tetramer.pdb_10 1 MOP O11 1 -0.324699998239 15.999430000000 - 12 mop_tetramer.pdb_11 1 MOP C12 1 0.111050001939 12.010780000000 - 13 mop_tetramer.pdb_12 1 MOP C13 1 -0.152030006388 12.010780000000 - 14 mop_tetramer.pdb_13 1 MOP C14 1 -0.082160003821 12.010780000000 - 15 mop_tetramer.pdb_14 1 MOP C15 1 -0.045389999042 12.010780000000 - 16 mop_tetramer.pdb_15 1 MOP C16 1 -0.108700000087 12.010780000000 - 17 mop_tetramer.pdb_16 1 MOP C17 1 -0.132269993762 12.010780000000 - 18 mop_tetramer.pdb_17 1 MOP C18 1 -0.102329999546 12.010780000000 - 19 mop_tetramer.pdb_18 1 MOP C19 1 -0.111759998242 12.010780000000 - 20 mop_tetramer.pdb_19 1 MOP C20 1 -0.106470004062 12.010780000000 - 21 mop_tetramer.pdb_20 1 MOP C21 1 0.143199994823 12.010780000000 - 22 mop_tetramer.pdb_21 1 MOP N22 1 -0.563229978422 14.006720000000 - 23 mop_tetramer.pdb_22 1 MOP C23 1 -0.101860002021 12.010780000000 - 24 mop_tetramer.pdb_23 1 MOP C24 1 -0.130530000070 12.010780000000 - 25 mop_tetramer.pdb_24 1 MOP C25 1 -0.076540001074 12.010780000000 - 26 mop_tetramer.pdb_25 1 MOP H26 1 0.155579998752 1.007947000000 - 27 mop_tetramer.pdb_26 1 MOP H27 1 0.142790004274 1.007947000000 - 28 mop_tetramer.pdb_27 1 MOP H28 1 0.144459992310 1.007947000000 - 29 mop_tetramer.pdb_28 1 MOP H29 1 0.045979998668 1.007947000000 - 30 mop_tetramer.pdb_29 1 MOP H30 1 0.045979998668 1.007947000000 - 31 mop_tetramer.pdb_30 1 MOP H31 1 0.045979998668 1.007947000000 - 32 mop_tetramer.pdb_31 1 MOP H32 1 0.154970004817 1.007947000000 - 33 mop_tetramer.pdb_32 1 MOP H33 1 0.143329992553 1.007947000000 - 34 mop_tetramer.pdb_33 1 MOP H34 1 0.136419996282 1.007947000000 - 35 mop_tetramer.pdb_34 1 MOP H35 1 0.134929999372 1.007947000000 - 36 mop_tetramer.pdb_35 1 MOP H36 1 0.141350000759 1.007947000000 - 37 mop_tetramer.pdb_36 1 MOP H37 1 0.132129996678 1.007947000000 - 38 mop_tetramer.pdb_37 1 MOP H38 1 0.088749996980 1.007947000000 - 39 mop_tetramer.pdb_38 1 MOP H39 1 0.304850011727 1.007947000000 - 40 mop_tetramer.pdb_39 1 MOP H40 1 0.044410001149 1.007947000000 - 41 mop_tetramer.pdb_40 1 MOP H41 1 0.044410001149 1.007947000000 - 42 mop_tetramer.pdb_41 1 MOP H42 1 0.044410001149 1.007947000000 - 43 mop_tetramer.pdb_42 1 MOP H43 1 0.142790004274 1.007947000000 - 44 mop_tetramer.pdb_43 1 MOP H44 1 0.155579998752 1.007947000000 - 45 mop_tetramer.pdb_44 2 MOP C45 1 0.675580024382 12.010780000000 - 46 mop_tetramer.pdb_45 2 MOP O46 1 -0.599139988760 15.999430000000 - 47 mop_tetramer.pdb_46 2 MOP C47 1 -0.142269999126 12.010780000000 - 48 mop_tetramer.pdb_47 2 MOP C48 1 -0.090070002118 12.010780000000 - 49 mop_tetramer.pdb_48 2 MOP C49 1 -0.127839997748 12.010780000000 - 50 mop_tetramer.pdb_49 2 MOP C50 1 -0.009110000322 12.010780000000 - 51 mop_tetramer.pdb_50 2 MOP C51 1 -0.076870002190 12.010780000000 - 52 mop_tetramer.pdb_51 2 MOP C52 1 0.006179999688 12.010780000000 - 53 mop_tetramer.pdb_52 2 MOP C53 1 -0.143820003012 12.010780000000 - 54 mop_tetramer.pdb_53 2 MOP C54 1 0.129960000178 12.010780000000 - 55 mop_tetramer.pdb_54 2 MOP O55 1 -0.325830012897 15.999430000000 - 56 mop_tetramer.pdb_55 2 MOP C56 1 0.113669998606 12.010780000000 - 57 mop_tetramer.pdb_56 2 MOP C57 1 -0.204030007461 12.010780000000 - 58 mop_tetramer.pdb_57 2 MOP C58 1 -0.081759997050 12.010780000000 - 59 mop_tetramer.pdb_58 2 MOP C59 1 -0.041779999027 12.010780000000 - 60 mop_tetramer.pdb_59 2 MOP C60 1 -0.104529999534 12.010780000000 - 61 mop_tetramer.pdb_60 2 MOP C61 1 -0.130930006841 12.010780000000 - 62 mop_tetramer.pdb_61 2 MOP C62 1 -0.112099998037 12.010780000000 - 63 mop_tetramer.pdb_62 2 MOP C63 1 -0.104470000008 12.010780000000 - 64 mop_tetramer.pdb_63 2 MOP C64 1 -0.107879996637 12.010780000000 - 65 mop_tetramer.pdb_64 2 MOP C65 1 0.152799993416 12.010780000000 - 66 mop_tetramer.pdb_65 2 MOP N66 1 -0.566309988836 14.006720000000 - 67 mop_tetramer.pdb_66 2 MOP C67 1 -0.112410001794 12.010780000000 - 68 mop_tetramer.pdb_67 2 MOP C68 1 -0.127839997748 12.010780000000 - 69 mop_tetramer.pdb_68 2 MOP C69 1 -0.090070002118 12.010780000000 - 70 mop_tetramer.pdb_69 2 MOP H70 1 0.147530004045 1.007947000000 - 71 mop_tetramer.pdb_70 2 MOP H71 1 0.139229997655 1.007947000000 - 72 mop_tetramer.pdb_71 2 MOP H72 1 0.156059994956 1.007947000000 - 73 mop_tetramer.pdb_72 2 MOP H73 1 0.045719999483 1.007947000000 - 74 mop_tetramer.pdb_73 2 MOP H74 1 0.045719999483 1.007947000000 - 75 mop_tetramer.pdb_74 2 MOP H75 1 0.045719999483 1.007947000000 - 76 mop_tetramer.pdb_75 2 MOP H76 1 0.141359999438 1.007947000000 - 77 mop_tetramer.pdb_76 2 MOP H77 1 0.141299992462 1.007947000000 - 78 mop_tetramer.pdb_77 2 MOP H78 1 0.137130006810 1.007947000000 - 79 mop_tetramer.pdb_78 2 MOP H79 1 0.140220001002 1.007947000000 - 80 mop_tetramer.pdb_79 2 MOP H80 1 0.140900000592 1.007947000000 - 81 mop_tetramer.pdb_80 2 MOP H81 1 0.136350005528 1.007947000000 - 82 mop_tetramer.pdb_81 2 MOP H82 1 0.085189997812 1.007947000000 - 83 mop_tetramer.pdb_82 2 MOP H83 1 0.311030000111 1.007947000000 - 84 mop_tetramer.pdb_83 2 MOP H84 1 0.046209998091 1.007947000000 - 85 mop_tetramer.pdb_84 2 MOP H85 1 0.046209998091 1.007947000000 - 86 mop_tetramer.pdb_85 2 MOP H86 1 0.046209998091 1.007947000000 - 87 mop_tetramer.pdb_86 2 MOP H87 1 0.139229997655 1.007947000000 - 88 mop_tetramer.pdb_87 2 MOP H88 1 0.147530004045 1.007947000000 - 89 mop_tetramer.pdb_88 3 MOP C89 1 0.673839985987 12.010780000000 - 90 mop_tetramer.pdb_89 3 MOP O90 1 -0.620909989218 15.999430000000 - 91 mop_tetramer.pdb_90 3 MOP C91 1 -0.139029994944 12.010780000000 - 92 mop_tetramer.pdb_91 3 MOP C92 1 -0.097099997441 12.010780000000 - 93 mop_tetramer.pdb_92 3 MOP C93 1 -0.127710000018 12.010780000000 - 94 mop_tetramer.pdb_93 3 MOP C94 1 -0.004690000193 12.010780000000 - 95 mop_tetramer.pdb_94 3 MOP C95 1 -0.078520000318 12.010780000000 - 96 mop_tetramer.pdb_95 3 MOP C96 1 0.010129999963 12.010780000000 - 97 mop_tetramer.pdb_96 3 MOP C97 1 -0.149059996346 12.010780000000 - 98 mop_tetramer.pdb_97 3 MOP C98 1 0.129179998895 12.010780000000 - 99 mop_tetramer.pdb_98 3 MOP O99 1 -0.328249991278 15.999430000000 - 100 mop_tetramer.pdb_99 3 MOP C100 1 0.113310001453 12.010780000000 - 101 mop_tetramer.pdb_100 3 MOP C101 1 -0.200269997457 12.010780000000 - 102 mop_tetramer.pdb_101 3 MOP C102 1 -0.080810003320 12.010780000000 - 103 mop_tetramer.pdb_102 3 MOP C103 1 -0.045380000362 12.010780000000 - 104 mop_tetramer.pdb_103 3 MOP C104 1 -0.110349998216 12.010780000000 - 105 mop_tetramer.pdb_104 3 MOP C105 1 -0.133440003136 12.010780000000 - 106 mop_tetramer.pdb_105 3 MOP C106 1 -0.102990001777 12.010780000000 - 107 mop_tetramer.pdb_106 3 MOP C107 1 -0.109460004011 12.010780000000 - 108 mop_tetramer.pdb_107 3 MOP C108 1 -0.104209997097 12.010780000000 - 109 mop_tetramer.pdb_108 3 MOP C109 1 0.150110005995 12.010780000000 - 110 mop_tetramer.pdb_109 3 MOP N110 1 -0.569239974359 14.006720000000 - 111 mop_tetramer.pdb_110 3 MOP C111 1 -0.102990001777 12.010780000000 - 112 mop_tetramer.pdb_111 3 MOP C112 1 -0.127710000018 12.010780000000 - 113 mop_tetramer.pdb_112 3 MOP C113 1 -0.097099997441 12.010780000000 - 114 mop_tetramer.pdb_113 3 MOP H114 1 0.149619996210 1.007947000000 - 115 mop_tetramer.pdb_114 3 MOP H115 1 0.142949998041 1.007947000000 - 116 mop_tetramer.pdb_115 3 MOP H116 1 0.155479997059 1.007947000000 - 117 mop_tetramer.pdb_116 3 MOP H117 1 0.046659998258 1.007947000000 - 118 mop_tetramer.pdb_117 3 MOP H118 1 0.046659998258 1.007947000000 - 119 mop_tetramer.pdb_118 3 MOP H119 1 0.046659998258 1.007947000000 - 120 mop_tetramer.pdb_119 3 MOP H120 1 0.142790004274 1.007947000000 - 121 mop_tetramer.pdb_120 3 MOP H121 1 0.139269992372 1.007947000000 - 122 mop_tetramer.pdb_121 3 MOP H122 1 0.133929997345 1.007947000000 - 123 mop_tetramer.pdb_122 3 MOP H123 1 0.134299993178 1.007947000000 - 124 mop_tetramer.pdb_123 3 MOP H124 1 0.141809999605 1.007947000000 - 125 mop_tetramer.pdb_124 3 MOP H125 1 0.132259994408 1.007947000000 - 126 mop_tetramer.pdb_125 3 MOP H126 1 0.087480000814 1.007947000000 - 127 mop_tetramer.pdb_126 3 MOP H127 1 0.308450013062 1.007947000000 - 128 mop_tetramer.pdb_127 3 MOP H128 1 0.044149998238 1.007947000000 - 129 mop_tetramer.pdb_128 3 MOP H129 1 0.044149998238 1.007947000000 - 130 mop_tetramer.pdb_129 3 MOP H130 1 0.044149998238 1.007947000000 - 131 mop_tetramer.pdb_130 3 MOP H131 1 0.142949998041 1.007947000000 - 132 mop_tetramer.pdb_131 3 MOP H132 1 0.149619996210 1.007947000000 - 133 mop_tetramer.pdb_132 4 MOP C133 1 0.677619993349 12.010780000000 - 134 mop_tetramer.pdb_133 4 MOP O134 1 -0.603630006651 15.999430000000 - 135 mop_tetramer.pdb_134 4 MOP C135 1 -0.143710002641 12.010780000000 - 136 mop_tetramer.pdb_135 4 MOP C136 1 -0.092340000311 12.010780000000 - 137 mop_tetramer.pdb_136 4 MOP C137 1 -0.125210002402 12.010780000000 - 138 mop_tetramer.pdb_137 4 MOP C138 1 -0.007100000384 12.010780000000 - 139 mop_tetramer.pdb_138 4 MOP C139 1 -0.076870002190 12.010780000000 - 140 mop_tetramer.pdb_139 4 MOP C140 1 0.010769999249 12.010780000000 - 141 mop_tetramer.pdb_140 4 MOP C141 1 -0.145270005206 12.010780000000 - 142 mop_tetramer.pdb_141 4 MOP C142 1 0.126760005614 12.010780000000 - 143 mop_tetramer.pdb_142 4 MOP O143 1 -0.325630009512 15.999430000000 - 144 mop_tetramer.pdb_143 4 MOP C144 1 0.113159998914 12.010780000000 - 145 mop_tetramer.pdb_144 4 MOP C145 1 -0.204009995202 12.010780000000 - 146 mop_tetramer.pdb_145 4 MOP C146 1 -0.082510002295 12.010780000000 - 147 mop_tetramer.pdb_146 4 MOP C147 1 -0.049940001557 12.010780000000 - 148 mop_tetramer.pdb_147 4 MOP C148 1 -0.097220003942 12.010780000000 - 149 mop_tetramer.pdb_148 4 MOP C149 1 -0.120679997245 12.010780000000 - 150 mop_tetramer.pdb_149 4 MOP C150 1 -0.112029999832 12.010780000000 - 151 mop_tetramer.pdb_150 4 MOP C151 1 -0.111919999460 12.010780000000 - 152 mop_tetramer.pdb_151 4 MOP C152 1 -0.110619999806 12.010780000000 - 153 mop_tetramer.pdb_152 4 MOP C153 1 0.166859998962 12.010780000000 - 154 mop_tetramer.pdb_153 4 MOP N154 1 -0.557410002092 14.006720000000 - 155 mop_tetramer.pdb_154 4 MOP C155 1 -0.114859998564 12.010780000000 - 156 mop_tetramer.pdb_155 4 MOP C156 1 -0.125210002402 12.010780000000 - 157 mop_tetramer.pdb_156 4 MOP C157 1 -0.092340000311 12.010780000000 - 158 mop_tetramer.pdb_157 4 MOP H158 1 0.146339997312 1.007947000000 - 159 mop_tetramer.pdb_158 4 MOP H159 1 0.142240002414 1.007947000000 - 160 mop_tetramer.pdb_159 4 MOP H160 1 0.158030002972 1.007947000000 - 161 mop_tetramer.pdb_160 4 MOP H161 1 0.045249998232 1.007947000000 - 162 mop_tetramer.pdb_161 4 MOP H162 1 0.045249998232 1.007947000000 - 163 mop_tetramer.pdb_162 4 MOP H163 1 0.045249998232 1.007947000000 - 164 mop_tetramer.pdb_163 4 MOP H164 1 0.140229999682 1.007947000000 - 165 mop_tetramer.pdb_164 4 MOP H165 1 0.140300005337 1.007947000000 - 166 mop_tetramer.pdb_165 4 MOP H166 1 0.145579993387 1.007947000000 - 167 mop_tetramer.pdb_166 4 MOP H167 1 0.163320004603 1.007947000000 - 168 mop_tetramer.pdb_167 4 MOP H168 1 0.136480003258 1.007947000000 - 169 mop_tetramer.pdb_168 4 MOP H169 1 0.131860002538 1.007947000000 - 170 mop_tetramer.pdb_169 4 MOP H170 1 0.080169997772 1.007947000000 - 171 mop_tetramer.pdb_170 4 MOP H171 1 0.329169988295 1.007947000000 - 172 mop_tetramer.pdb_171 4 MOP H172 1 0.046870000323 1.007947000000 - 173 mop_tetramer.pdb_172 4 MOP H173 1 0.046870000323 1.007947000000 - 174 mop_tetramer.pdb_173 4 MOP H174 1 0.046870000323 1.007947000000 - 175 mop_tetramer.pdb_174 4 MOP H175 1 0.142240002414 1.007947000000 - 176 mop_tetramer.pdb_175 4 MOP H176 1 0.146339997312 1.007947000000 - 177 mop_tetramer.pdb_176 5 CAP C177 1 0.124300002714 12.010780000000 - 178 mop_tetramer.pdb_177 5 CAP O178 1 -0.428039998154 15.999430000000 - 179 mop_tetramer.pdb_178 5 CAP H179 1 0.050719998439 1.007947000000 - 180 mop_tetramer.pdb_179 5 CAP H180 1 0.050719998439 1.007947000000 - 181 mop_tetramer.pdb_180 5 CAP H181 1 0.050719998439 1.007947000000 - 182 mop_tetramer.pdb_181 6 CAP C182 1 -0.113820001820 12.010780000000 - 183 mop_tetramer.pdb_182 6 CAP C183 1 0.185029998084 12.010780000000 - 184 mop_tetramer.pdb_183 6 CAP C184 1 -0.113820001820 12.010780000000 - 185 mop_tetramer.pdb_184 6 CAP C185 1 -0.113820001820 12.010780000000 - 186 mop_tetramer.pdb_185 6 CAP O186 1 -0.453509986738 15.999430000000 - 187 mop_tetramer.pdb_186 6 CAP C187 1 0.747039973398 12.010780000000 - 188 mop_tetramer.pdb_187 6 CAP O188 1 -0.608959973196 15.999430000000 - 189 mop_tetramer.pdb_188 6 CAP H189 1 0.051610000094 1.007947000000 - 190 mop_tetramer.pdb_189 6 CAP H190 1 0.051610000094 1.007947000000 - 191 mop_tetramer.pdb_190 6 CAP H191 1 0.051610000094 1.007947000000 - 192 mop_tetramer.pdb_191 6 CAP H192 1 0.051610000094 1.007947000000 - 193 mop_tetramer.pdb_192 6 CAP H193 1 0.051610000094 1.007947000000 - 194 mop_tetramer.pdb_193 6 CAP H194 1 0.051610000094 1.007947000000 - 195 mop_tetramer.pdb_194 6 CAP H195 1 0.051610000094 1.007947000000 - 196 mop_tetramer.pdb_195 6 CAP H196 1 0.051610000094 1.007947000000 - 197 mop_tetramer.pdb_196 6 CAP H197 1 0.051610000094 1.007947000000 + 1 mop_tetramer.pdb_0 1 MOP C1 1 0.645940005282 12.010780000000 + 2 mop_tetramer.pdb_1 1 MOP O2 1 -0.544089973470 15.999430000000 + 3 mop_tetramer.pdb_2 1 MOP C3 1 -0.136050001284 12.010780000000 + 4 mop_tetramer.pdb_3 1 MOP C4 1 -0.075800002119 12.010780000000 + 5 mop_tetramer.pdb_4 1 MOP C5 1 -0.130689993998 12.010780000000 + 6 mop_tetramer.pdb_5 1 MOP C6 1 -0.001200000555 12.010780000000 + 7 mop_tetramer.pdb_6 1 MOP C7 1 -0.073179998001 12.010780000000 + 8 mop_tetramer.pdb_7 1 MOP C8 1 0.009439999671 12.010780000000 + 9 mop_tetramer.pdb_8 1 MOP C9 1 -0.198620006940 12.010780000000 + 10 mop_tetramer.pdb_9 1 MOP C10 1 0.126609995464 12.010780000000 + 11 mop_tetramer.pdb_10 1 MOP O11 1 -0.325459987423 15.999430000000 + 12 mop_tetramer.pdb_11 1 MOP C12 1 0.112079999843 12.010780000000 + 13 mop_tetramer.pdb_12 1 MOP C13 1 -0.152669996521 12.010780000000 + 14 mop_tetramer.pdb_13 1 MOP C14 1 -0.081469998261 12.010780000000 + 15 mop_tetramer.pdb_14 1 MOP C15 1 -0.045880001536 12.010780000000 + 16 mop_tetramer.pdb_15 1 MOP C16 1 -0.108779997131 12.010780000000 + 17 mop_tetramer.pdb_16 1 MOP C17 1 -0.131850004694 12.010780000000 + 18 mop_tetramer.pdb_17 1 MOP C18 1 -0.102240004143 12.010780000000 + 19 mop_tetramer.pdb_18 1 MOP C19 1 -0.112839997312 12.010780000000 + 20 mop_tetramer.pdb_19 1 MOP C20 1 -0.107239999375 12.010780000000 + 21 mop_tetramer.pdb_20 1 MOP C21 1 0.142279996970 12.010780000000 + 22 mop_tetramer.pdb_21 1 MOP N22 1 -0.559679985544 14.006720000000 + 23 mop_tetramer.pdb_22 1 MOP C23 1 -0.101000004014 12.010780000000 + 24 mop_tetramer.pdb_23 1 MOP C24 1 -0.130689993998 12.010780000000 + 25 mop_tetramer.pdb_24 1 MOP C25 1 -0.075800002119 12.010780000000 + 26 mop_tetramer.pdb_25 1 MOP H26 1 0.155279993513 1.007947000000 + 27 mop_tetramer.pdb_26 1 MOP H27 1 0.143159999946 1.007947000000 + 28 mop_tetramer.pdb_27 1 MOP H28 1 0.144710003832 1.007947000000 + 29 mop_tetramer.pdb_28 1 MOP H29 1 0.045139997700 1.007947000000 + 30 mop_tetramer.pdb_29 1 MOP H30 1 0.045139997700 1.007947000000 + 31 mop_tetramer.pdb_30 1 MOP H31 1 0.045139997700 1.007947000000 + 32 mop_tetramer.pdb_31 1 MOP H32 1 0.155000000695 1.007947000000 + 33 mop_tetramer.pdb_32 1 MOP H33 1 0.142979993919 1.007947000000 + 34 mop_tetramer.pdb_33 1 MOP H34 1 0.136680006483 1.007947000000 + 35 mop_tetramer.pdb_34 1 MOP H35 1 0.134389996031 1.007947000000 + 36 mop_tetramer.pdb_35 1 MOP H36 1 0.142320006588 1.007947000000 + 37 mop_tetramer.pdb_36 1 MOP H37 1 0.132170006135 1.007947000000 + 38 mop_tetramer.pdb_37 1 MOP H38 1 0.089079997936 1.007947000000 + 39 mop_tetramer.pdb_38 1 MOP H39 1 0.302879988650 1.007947000000 + 40 mop_tetramer.pdb_39 1 MOP H40 1 0.044559999803 1.007947000000 + 41 mop_tetramer.pdb_40 1 MOP H41 1 0.044559999803 1.007947000000 + 42 mop_tetramer.pdb_41 1 MOP H42 1 0.044559999803 1.007947000000 + 43 mop_tetramer.pdb_42 1 MOP H43 1 0.143159999946 1.007947000000 + 44 mop_tetramer.pdb_43 1 MOP H44 1 0.155279993513 1.007947000000 + 45 mop_tetramer.pdb_44 2 MOP C45 1 0.672100007036 12.010780000000 + 46 mop_tetramer.pdb_45 2 MOP O46 1 -0.599640012285 15.999430000000 + 47 mop_tetramer.pdb_46 2 MOP C47 1 -0.140489995977 12.010780000000 + 48 mop_tetramer.pdb_47 2 MOP C48 1 -0.090190001330 12.010780000000 + 49 mop_tetramer.pdb_48 2 MOP C49 1 -0.128089994690 12.010780000000 + 50 mop_tetramer.pdb_49 2 MOP C50 1 -0.009340000836 12.010780000000 + 51 mop_tetramer.pdb_50 2 MOP C51 1 -0.076540001234 12.010780000000 + 52 mop_tetramer.pdb_51 2 MOP C52 1 0.007029999481 12.010780000000 + 53 mop_tetramer.pdb_52 2 MOP C53 1 -0.147709996006 12.010780000000 + 54 mop_tetramer.pdb_53 2 MOP C54 1 0.128279998401 12.010780000000 + 55 mop_tetramer.pdb_54 2 MOP O55 1 -0.324369997284 15.999430000000 + 56 mop_tetramer.pdb_55 2 MOP C56 1 0.113119996587 12.010780000000 + 57 mop_tetramer.pdb_56 2 MOP C57 1 -0.201089993617 12.010780000000 + 58 mop_tetramer.pdb_57 2 MOP C58 1 -0.082160003981 12.010780000000 + 59 mop_tetramer.pdb_58 2 MOP C59 1 -0.041520000002 12.010780000000 + 60 mop_tetramer.pdb_59 2 MOP C60 1 -0.103900000951 12.010780000000 + 61 mop_tetramer.pdb_60 2 MOP C61 1 -0.131070003411 12.010780000000 + 62 mop_tetramer.pdb_61 2 MOP C62 1 -0.112960003814 12.010780000000 + 63 mop_tetramer.pdb_62 2 MOP C63 1 -0.101939999065 12.010780000000 + 64 mop_tetramer.pdb_63 2 MOP C64 1 -0.107320003709 12.010780000000 + 65 mop_tetramer.pdb_64 2 MOP C65 1 0.153160005310 12.010780000000 + 66 mop_tetramer.pdb_65 2 MOP N66 1 -0.566810012361 14.006720000000 + 67 mop_tetramer.pdb_66 2 MOP C67 1 -0.114050001404 12.010780000000 + 68 mop_tetramer.pdb_67 2 MOP C68 1 -0.128089994690 12.010780000000 + 69 mop_tetramer.pdb_68 2 MOP C69 1 -0.090190001330 12.010780000000 + 70 mop_tetramer.pdb_69 2 MOP H70 1 0.148440002898 1.007947000000 + 71 mop_tetramer.pdb_70 2 MOP H71 1 0.139500006536 1.007947000000 + 72 mop_tetramer.pdb_71 2 MOP H72 1 0.157409995297 1.007947000000 + 73 mop_tetramer.pdb_72 2 MOP H73 1 0.045770000169 1.007947000000 + 74 mop_tetramer.pdb_73 2 MOP H74 1 0.045770000169 1.007947000000 + 75 mop_tetramer.pdb_74 2 MOP H75 1 0.045770000169 1.007947000000 + 76 mop_tetramer.pdb_75 2 MOP H76 1 0.140990003446 1.007947000000 + 77 mop_tetramer.pdb_76 2 MOP H77 1 0.141090005139 1.007947000000 + 78 mop_tetramer.pdb_77 2 MOP H78 1 0.136710002521 1.007947000000 + 79 mop_tetramer.pdb_78 2 MOP H79 1 0.138689994314 1.007947000000 + 80 mop_tetramer.pdb_79 2 MOP H80 1 0.140609994033 1.007947000000 + 81 mop_tetramer.pdb_80 2 MOP H81 1 0.135580002764 1.007947000000 + 82 mop_tetramer.pdb_81 2 MOP H82 1 0.086319997409 1.007947000000 + 83 mop_tetramer.pdb_82 2 MOP H83 1 0.314749985436 1.007947000000 + 84 mop_tetramer.pdb_83 2 MOP H84 1 0.046589999893 1.007947000000 + 85 mop_tetramer.pdb_84 2 MOP H85 1 0.046589999893 1.007947000000 + 86 mop_tetramer.pdb_85 2 MOP H86 1 0.046589999893 1.007947000000 + 87 mop_tetramer.pdb_86 2 MOP H87 1 0.139500006536 1.007947000000 + 88 mop_tetramer.pdb_87 2 MOP H88 1 0.148440002898 1.007947000000 + 89 mop_tetramer.pdb_88 3 MOP C89 1 0.672559976080 12.010780000000 + 90 mop_tetramer.pdb_89 3 MOP O90 1 -0.618449986479 15.999430000000 + 91 mop_tetramer.pdb_90 3 MOP C91 1 -0.143099993965 12.010780000000 + 92 mop_tetramer.pdb_91 3 MOP C92 1 -0.097620003423 12.010780000000 + 93 mop_tetramer.pdb_92 3 MOP C93 1 -0.128260002038 12.010780000000 + 94 mop_tetramer.pdb_93 3 MOP C94 1 -0.003910000468 12.010780000000 + 95 mop_tetramer.pdb_94 3 MOP C95 1 -0.077500001094 12.010780000000 + 96 mop_tetramer.pdb_95 3 MOP C96 1 0.008099999713 12.010780000000 + 97 mop_tetramer.pdb_96 3 MOP C97 1 -0.148399994275 12.010780000000 + 98 mop_tetramer.pdb_97 3 MOP C98 1 0.127969994643 12.010780000000 + 99 mop_tetramer.pdb_98 3 MOP O99 1 -0.323940009376 15.999430000000 + 100 mop_tetramer.pdb_99 3 MOP C100 1 0.111749998728 12.010780000000 + 101 mop_tetramer.pdb_100 3 MOP C101 1 -0.200880006453 12.010780000000 + 102 mop_tetramer.pdb_101 3 MOP C102 1 -0.079559997222 12.010780000000 + 103 mop_tetramer.pdb_102 3 MOP C103 1 -0.044969998798 12.010780000000 + 104 mop_tetramer.pdb_103 3 MOP C104 1 -0.109279998144 12.010780000000 + 105 mop_tetramer.pdb_104 3 MOP C105 1 -0.134580001733 12.010780000000 + 106 mop_tetramer.pdb_105 3 MOP C106 1 -0.102799997231 12.010780000000 + 107 mop_tetramer.pdb_106 3 MOP C107 1 -0.109839998683 12.010780000000 + 108 mop_tetramer.pdb_107 3 MOP C108 1 -0.103820004067 12.010780000000 + 109 mop_tetramer.pdb_108 3 MOP C109 1 0.149200006822 12.010780000000 + 110 mop_tetramer.pdb_109 3 MOP N110 1 -0.565989971658 14.006720000000 + 111 mop_tetramer.pdb_110 3 MOP C111 1 -0.103280000886 12.010780000000 + 112 mop_tetramer.pdb_111 3 MOP C112 1 -0.128260002038 12.010780000000 + 113 mop_tetramer.pdb_112 3 MOP C113 1 -0.097620003423 12.010780000000 + 114 mop_tetramer.pdb_113 3 MOP H114 1 0.149100005129 1.007947000000 + 115 mop_tetramer.pdb_114 3 MOP H115 1 0.142920001844 1.007947000000 + 116 mop_tetramer.pdb_115 3 MOP H116 1 0.155320003131 1.007947000000 + 117 mop_tetramer.pdb_116 3 MOP H117 1 0.046199999252 1.007947000000 + 118 mop_tetramer.pdb_117 3 MOP H118 1 0.046199999252 1.007947000000 + 119 mop_tetramer.pdb_118 3 MOP H119 1 0.046199999252 1.007947000000 + 120 mop_tetramer.pdb_119 3 MOP H120 1 0.142149999240 1.007947000000 + 121 mop_tetramer.pdb_120 3 MOP H121 1 0.139689996341 1.007947000000 + 122 mop_tetramer.pdb_121 3 MOP H122 1 0.134389996031 1.007947000000 + 123 mop_tetramer.pdb_122 3 MOP H123 1 0.133819996813 1.007947000000 + 124 mop_tetramer.pdb_123 3 MOP H124 1 0.142000004152 1.007947000000 + 125 mop_tetramer.pdb_124 3 MOP H125 1 0.132300003865 1.007947000000 + 126 mop_tetramer.pdb_125 3 MOP H126 1 0.087650000551 1.007947000000 + 127 mop_tetramer.pdb_126 3 MOP H127 1 0.309430002669 1.007947000000 + 128 mop_tetramer.pdb_127 3 MOP H128 1 0.044199998924 1.007947000000 + 129 mop_tetramer.pdb_128 3 MOP H129 1 0.044199998924 1.007947000000 + 130 mop_tetramer.pdb_129 3 MOP H130 1 0.044199998924 1.007947000000 + 131 mop_tetramer.pdb_130 3 MOP H131 1 0.142920001844 1.007947000000 + 132 mop_tetramer.pdb_131 3 MOP H132 1 0.149100005129 1.007947000000 + 133 mop_tetramer.pdb_132 4 MOP C133 1 0.676660000780 12.010780000000 + 134 mop_tetramer.pdb_133 4 MOP O134 1 -0.605660021803 15.999430000000 + 135 mop_tetramer.pdb_134 4 MOP C135 1 -0.142360002300 12.010780000000 + 136 mop_tetramer.pdb_135 4 MOP C136 1 -0.092340000471 12.010780000000 + 137 mop_tetramer.pdb_136 4 MOP C137 1 -0.125459999344 12.010780000000 + 138 mop_tetramer.pdb_137 4 MOP C138 1 -0.008400000198 12.010780000000 + 139 mop_tetramer.pdb_138 4 MOP C139 1 -0.076169997951 12.010780000000 + 140 mop_tetramer.pdb_139 4 MOP C140 1 0.010019999431 12.010780000000 + 141 mop_tetramer.pdb_140 4 MOP C141 1 -0.144240007302 12.010780000000 + 142 mop_tetramer.pdb_141 4 MOP C142 1 0.125119998554 12.010780000000 + 143 mop_tetramer.pdb_142 4 MOP O143 1 -0.326200008890 15.999430000000 + 144 mop_tetramer.pdb_143 4 MOP C144 1 0.112209997574 12.010780000000 + 145 mop_tetramer.pdb_144 4 MOP C145 1 -0.202450007698 12.010780000000 + 146 mop_tetramer.pdb_145 4 MOP C146 1 -0.082489997646 12.010780000000 + 147 mop_tetramer.pdb_146 4 MOP C147 1 -0.049940001717 12.010780000000 + 148 mop_tetramer.pdb_147 4 MOP C148 1 -0.098899998268 12.010780000000 + 149 mop_tetramer.pdb_148 4 MOP C149 1 -0.119920000931 12.010780000000 + 150 mop_tetramer.pdb_149 4 MOP C150 1 -0.109520003697 12.010780000000 + 151 mop_tetramer.pdb_150 4 MOP C151 1 -0.111709997555 12.010780000000 + 152 mop_tetramer.pdb_151 4 MOP C152 1 -0.112140000364 12.010780000000 + 153 mop_tetramer.pdb_152 4 MOP C153 1 0.162550001839 12.010780000000 + 154 mop_tetramer.pdb_153 4 MOP N154 1 -0.549889982244 14.006720000000 + 155 mop_tetramer.pdb_154 4 MOP C155 1 -0.114000000557 12.010780000000 + 156 mop_tetramer.pdb_155 4 MOP C156 1 -0.125459999344 12.010780000000 + 157 mop_tetramer.pdb_156 4 MOP C157 1 -0.092340000471 12.010780000000 + 158 mop_tetramer.pdb_157 4 MOP H158 1 0.146410002807 1.007947000000 + 159 mop_tetramer.pdb_158 4 MOP H159 1 0.142330005267 1.007947000000 + 160 mop_tetramer.pdb_159 4 MOP H160 1 0.158930003145 1.007947000000 + 161 mop_tetramer.pdb_160 4 MOP H161 1 0.045159998784 1.007947000000 + 162 mop_tetramer.pdb_161 4 MOP H162 1 0.045159998784 1.007947000000 + 163 mop_tetramer.pdb_162 4 MOP H163 1 0.045159998784 1.007947000000 + 164 mop_tetramer.pdb_163 4 MOP H164 1 0.140320002535 1.007947000000 + 165 mop_tetramer.pdb_164 4 MOP H165 1 0.140119999150 1.007947000000 + 166 mop_tetramer.pdb_165 4 MOP H166 1 0.145689993599 1.007947000000 + 167 mop_tetramer.pdb_166 4 MOP H167 1 0.162339999774 1.007947000000 + 168 mop_tetramer.pdb_167 4 MOP H168 1 0.136069997648 1.007947000000 + 169 mop_tetramer.pdb_168 4 MOP H169 1 0.131449996928 1.007947000000 + 170 mop_tetramer.pdb_169 4 MOP H170 1 0.076860002676 1.007947000000 + 171 mop_tetramer.pdb_170 4 MOP H171 1 0.329199999073 1.007947000000 + 172 mop_tetramer.pdb_171 4 MOP H172 1 0.048110000292 1.007947000000 + 173 mop_tetramer.pdb_172 4 MOP H173 1 0.048110000292 1.007947000000 + 174 mop_tetramer.pdb_173 4 MOP H174 1 0.048110000292 1.007947000000 + 175 mop_tetramer.pdb_174 4 MOP H175 1 0.142330005267 1.007947000000 + 176 mop_tetramer.pdb_175 4 MOP H176 1 0.146410002807 1.007947000000 + 177 mop_tetramer.pdb_176 5 CAP C177 1 0.124480001131 12.010780000000 + 178 mop_tetramer.pdb_177 5 CAP O178 1 -0.427630007765 15.999430000000 + 179 mop_tetramer.pdb_178 5 CAP H179 1 0.050140000382 1.007947000000 + 180 mop_tetramer.pdb_179 5 CAP H180 1 0.050140000382 1.007947000000 + 181 mop_tetramer.pdb_180 5 CAP H181 1 0.050140000382 1.007947000000 + 182 mop_tetramer.pdb_181 6 CAP C182 1 -0.113119997582 12.010780000000 + 183 mop_tetramer.pdb_182 6 CAP C183 1 0.184359997013 12.010780000000 + 184 mop_tetramer.pdb_183 6 CAP C184 1 -0.113119997582 12.010780000000 + 185 mop_tetramer.pdb_184 6 CAP C185 1 -0.113119997582 12.010780000000 + 186 mop_tetramer.pdb_185 6 CAP O186 1 -0.457509995004 15.999430000000 + 187 mop_tetramer.pdb_186 6 CAP C187 1 0.748749970892 12.010780000000 + 188 mop_tetramer.pdb_187 6 CAP O188 1 -0.604009986421 15.999430000000 + 189 mop_tetramer.pdb_188 6 CAP H189 1 0.050790000209 1.007947000000 + 190 mop_tetramer.pdb_189 6 CAP H190 1 0.050790000209 1.007947000000 + 191 mop_tetramer.pdb_190 6 CAP H191 1 0.050790000209 1.007947000000 + 192 mop_tetramer.pdb_191 6 CAP H192 1 0.050790000209 1.007947000000 + 193 mop_tetramer.pdb_192 6 CAP H193 1 0.050790000209 1.007947000000 + 194 mop_tetramer.pdb_193 6 CAP H194 1 0.050790000209 1.007947000000 + 195 mop_tetramer.pdb_194 6 CAP H195 1 0.050790000209 1.007947000000 + 196 mop_tetramer.pdb_195 6 CAP H196 1 0.050790000209 1.007947000000 + 197 mop_tetramer.pdb_196 6 CAP H197 1 0.050790000209 1.007947000000 [ pairs ] ;ai aj funct - 6 15 1 - 14 15 1 + 8 24 1 + 120 121 1 + 103 106 1 + 155 171 1 + 96 125 1 + 25 178 1 62 81 1 - 89 132 1 - 38 39 1 - 89 112 1 - 63 86 1 - 109 125 1 - 147 167 1 - 4 178 1 - 144 145 1 - 150 170 1 - 107 127 1 - 22 41 1 - 66 113 1 - 95 116 1 - 8 37 1 - 35 36 1 - 137 140 1 - 8 17 1 - 170 173 1 - 96 121 1 + 170 172 1 + 98 117 1 7 10 1 - 136 156 1 - 78 79 1 - 96 101 1 - 143 160 1 - 13 28 1 - 20 36 1 + 82 85 1 + 89 93 1 139 159 1 + 143 160 1 + 16 36 1 142 162 1 - 146 156 1 - 138 141 1 - 151 174 1 - 68 71 1 - 63 79 1 - 64 66 1 - 141 164 1 - 50 88 1 - 50 77 1 - 108 111 1 - 185 193 1 - 83 91 1 + 60 63 1 + 146 147 1 + 59 72 1 + 133 156 1 + 67 89 1 + 15 18 1 + 141 144 1 + 63 84 1 + 153 188 1 + 136 139 1 + 65 80 1 106 122 1 - 50 57 1 - 53 64 1 - 21 47 1 - 93 131 1 + 108 111 1 + 153 168 1 + 109 125 1 + 8 17 1 + 11 32 1 + 107 127 1 98 103 1 - 182 193 1 - 140 143 1 + 95 116 1 + 133 176 1 + 1 179 1 + 25 26 1 139 152 1 - 65 81 1 - 62 67 1 - 126 127 1 - 38 45 1 - 4 24 1 - 11 32 1 - 138 145 1 - 140 169 1 - 141 144 1 - 47 87 1 - 51 72 1 - 108 124 1 - 3 177 1 - 107 133 1 - 186 193 1 - 54 75 1 - 111 127 1 + 20 34 1 + 150 154 1 + 52 77 1 + 50 88 1 + 59 65 1 + 138 141 1 + 141 148 1 + 134 136 1 + 186 196 1 + 185 189 1 + 64 82 1 + 127 135 1 + 148 169 1 + 152 170 1 95 113 1 - 184 195 1 - 7 32 1 - 4 44 1 - 82 86 1 - 96 107 1 - 140 156 1 - 147 160 1 + 184 187 1 + 10 33 1 + 126 128 1 + 38 41 1 + 122 123 1 + 45 49 1 + 95 120 1 + 62 78 1 91 115 1 - 16 37 1 - 123 124 1 + 49 87 1 + 93 131 1 + 4 24 1 + 140 143 1 143 146 1 - 150 154 1 - 20 22 1 - 138 158 1 - 3 6 1 - 186 190 1 - 109 135 1 - 10 33 1 - 63 85 1 - 151 171 1 - 154 174 1 + 15 35 1 + 51 72 1 + 18 38 1 + 14 24 1 + 182 195 1 + 9 32 1 + 66 84 1 56 57 1 - 186 197 1 + 154 172 1 + 186 189 1 + 8 34 1 7 43 1 - 1 180 1 - 46 69 1 - 99 120 1 - 9 14 1 + 184 191 1 + 2 177 1 101 116 1 - 66 92 1 - 170 172 1 - 7 25 1 - 166 167 1 - 97 102 1 - 137 146 1 - 148 151 1 - 5 8 1 - 66 85 1 - 17 21 1 - 142 161 1 - 25 178 1 - 38 42 1 - 67 83 1 - 108 110 1 - 19 41 1 - 185 192 1 - 49 69 1 - 21 46 1 - 87 88 1 - 182 192 1 - 92 112 1 - 3 43 1 - 82 83 1 - 127 135 1 + 108 124 1 158 159 1 - 65 80 1 - 5 14 1 - 139 142 1 + 107 133 1 149 153 1 - 2 25 1 - 51 71 1 - 55 72 1 - 150 166 1 - 184 187 1 - 45 88 1 + 167 168 1 + 97 102 1 + 140 156 1 + 136 176 1 + 51 76 1 + 52 63 1 + 138 147 1 + 15 28 1 58 59 1 + 47 71 1 + 63 83 1 + 186 193 1 + 70 71 1 + 109 135 1 + 108 110 1 + 7 16 1 + 171 186 1 + 10 30 1 + 91 94 1 + 94 101 1 + 2 25 1 + 3 43 1 + 57 72 1 + 140 149 1 + 32 33 1 + 16 19 1 + 6 44 1 + 51 69 1 + 15 21 1 + 53 60 1 106 125 1 + 184 197 1 + 155 187 1 + 148 168 1 + 140 169 1 + 123 124 1 + 112 115 1 + 126 127 1 + 157 158 1 + 38 40 1 + 94 132 1 + 34 35 1 + 97 108 1 + 142 165 1 + 5 25 1 + 48 88 1 + 147 150 1 + 19 39 1 + 1 26 1 + 48 68 1 + 55 76 1 + 22 42 1 + 26 27 1 + 137 146 1 + 106 111 1 + 182 194 1 45 68 1 8 33 1 - 9 20 1 - 94 121 1 + 69 70 1 + 96 107 1 + 184 190 1 + 47 50 1 + 131 132 1 8 13 1 - 94 101 1 - 97 108 1 - 182 196 1 - 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4 180.000000000000 1.534133333333 2 - 4 5 26 3 4 180.000000000000 1.534133333333 2 - 140 139 141 147 4 180.000000000000 1.534133333333 2 - 22 21 39 45 4 180.000000000000 1.394666666667 2 - 157 156 176 135 4 180.000000000000 1.534133333333 2 + 151 150 152 153 4 180.000000000000 1.534133333333 2 + 135 136 157 133 4 180.000000000000 1.534133333333 2 + 137 136 138 159 4 180.000000000000 1.534133333333 2 + 141 142 160 140 4 180.000000000000 1.534133333333 2 + 68 87 50 69 4 180.000000000000 1.534133333333 2 + 10 9 11 13 4 180.000000000000 1.534133333333 2 + 152 151 169 147 4 180.000000000000 1.534133333333 2 + 187 188 154 186 4 180.000000000000 14.644000000000 2 + 14 7 13 33 4 180.000000000000 1.534133333333 2 [ settles ] ;i funct dOH dHH diff --git a/terphenyl_simulations/data/topology_manager/451f9f45a29652b5a884e62224630297/molecule/mop_tetramer_charges.sdf b/terphenyl_simulations/data/topology_manager/451f9f45a29652b5a884e62224630297/molecule/mop_tetramer_charges.sdf index 7dbba22..9c694e2 100644 --- a/terphenyl_simulations/data/topology_manager/451f9f45a29652b5a884e62224630297/molecule/mop_tetramer_charges.sdf +++ b/terphenyl_simulations/data/topology_manager/451f9f45a29652b5a884e62224630297/molecule/mop_tetramer_charges.sdf @@ -1,210 +1,210 @@ mop_tetramer.pdb - -OEChem-09262417103D + -OEChem-10052414443D 197208 0 1 0 0 0 0 0999 V2000 - -3.3880 -4.7410 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.7880 -5.3190 -0.8540 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.9580 -3.3260 0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9900 -2.8290 1.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6630 -1.4680 0.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3020 -0.5870 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9840 0.8550 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7040 1.3500 -0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4560 2.7350 -0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4540 3.6390 0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0440 4.9400 0.2250 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.0380 5.9120 0.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7320 3.1600 0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.9900 1.7840 0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4010 0.4720 -0.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3200 -0.3800 -1.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3630 -1.2450 -2.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5110 -1.2410 -1.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6170 -0.3750 -0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5610 0.4650 0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8280 -0.3930 0.6870 C 0 0 1 0 0 0 0 0 0 0 0 0 - 3.8610 -1.7110 1.3000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0380 -0.0470 -0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2540 -1.1130 -0.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5750 -2.4700 -0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4820 -3.4870 1.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8960 -1.0970 1.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5410 3.1190 -0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.5510 6.8910 0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4790 5.7440 1.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.8050 5.9280 -0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5500 3.8220 0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 - 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0 0 - 0.3860 -9.7520 1.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8150 -9.8100 1.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3060 -11.0670 1.0870 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6850 -11.1510 0.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3690 -8.6270 0.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7480 -7.3960 1.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3860 -8.5650 2.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7670 -7.9330 3.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1040 -7.8980 4.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0620 -8.5170 3.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6850 -9.1750 2.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3560 -9.1870 1.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6860 -9.8310 1.4690 C 0 0 1 0 0 0 0 0 0 0 0 0 - 6.5720 -8.7810 1.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3490 -10.9400 2.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6390 -5.0410 2.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2630 -3.7850 3.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7530 -4.2780 0.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6650 -6.4090 0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8620 -10.6860 2.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.9610 -12.2090 0.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.8750 -10.7420 -0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.3030 -10.6550 1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.2670 -8.6290 0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1830 -6.4890 0.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0250 -7.4270 4.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4020 -7.3710 5.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1060 -8.4690 3.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0770 -9.6390 1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1970 -10.2780 0.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2530 -8.5170 1.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0410 -10.5450 3.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8960 -11.6410 1.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5940 -11.5400 2.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2280 -5.2620 3.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8540 -3.0520 3.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1150 -7.8100 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2510 -8.0320 -0.7390 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6120 -6.4050 0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5280 -6.0970 1.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8480 -4.7730 1.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2810 -3.7120 0.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5970 -2.3330 1.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8060 -1.6870 1.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9940 -0.3380 1.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0440 0.3550 2.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3350 1.6640 2.4180 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2110 2.5160 2.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9330 -0.3320 2.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7250 -1.6630 2.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9590 -2.4450 0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9910 -3.0840 -0.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0630 -3.9140 -1.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1170 -4.1010 -0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1130 -3.4630 1.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0310 -2.6400 1.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.1640 -3.7140 2.1730 C 0 0 1 0 0 0 0 0 0 0 0 0 - 13.1290 -5.1180 2.5510 N 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5450 -3.2920 1.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4220 -4.0160 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0 0 + 17.6030 -7.4160 -0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 + 17.9710 -8.0040 -1.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 + 15.2650 -7.6980 0.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9990 -8.3610 -0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.6500 -6.7600 -0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 + 16.0840 -9.1760 -3.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4270 -9.0870 -2.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 + 15.2510 -7.6070 -3.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1178 1 0 0 0 0 1 2 2 0 0 0 0 3 4 2 0 0 0 0 - 4 26 1 0 0 0 0 4 5 1 0 0 0 0 + 4 26 1 0 0 0 0 5 27 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 @@ -215,7 +215,6 @@ mop_tetramer.pdb 10 11 1 0 0 0 0 10 13 2 0 0 0 0 11 12 1 0 0 0 0 - 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 32 1 0 0 0 0 13 14 1 0 0 0 0 @@ -234,10 +233,11 @@ mop_tetramer.pdb 22 45 1 0 0 0 0 23 41 1 0 0 0 0 21 23 1 0 0 0 0 - 24 25 2 0 0 0 0 6 24 1 0 0 0 0 + 24 25 2 0 0 0 0 3 25 1 0 0 0 0 9 28 1 0 0 0 0 + 12 29 1 0 0 0 0 12 31 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 @@ -312,8 +312,8 @@ mop_tetramer.pdb 100117 1 0 0 0 0 100118 1 0 0 0 0 101120 1 0 0 0 0 -101102 1 0 0 0 0 102121 1 0 0 0 0 +101102 1 0 0 0 0 96103 1 0 0 0 0 103108 1 0 0 0 0 103104 2 0 0 0 0 @@ -395,6 +395,7 @@ mop_tetramer.pdb 182190 1 0 0 0 0 183186 1 0 0 0 0 183184 1 0 0 0 0 +184193 1 0 0 0 0 184192 1 0 0 0 0 183185 1 0 0 0 0 186187 1 0 0 0 0 @@ -402,13 +403,12 @@ mop_tetramer.pdb 187188 2 0 0 0 0 182189 1 0 0 0 0 182191 1 0 0 0 0 -184193 1 0 0 0 0 184194 1 0 0 0 0 185195 1 0 0 0 0 185196 1 0 0 0 0 185197 1 0 0 0 0 M END > -0.644730 -0.544620 -0.136560 -0.076540 -0.130530 0.000930 -0.074950 0.010060 -0.200040 0.127100 -0.324700 0.111050 -0.152030 -0.082160 -0.045390 -0.108700 -0.132270 -0.102330 -0.111760 -0.106470 0.143200 -0.563230 -0.101860 -0.130530 -0.076540 0.155580 0.142790 0.144460 0.045980 0.045980 0.045980 0.154970 0.143330 0.136420 0.134930 0.141350 0.132130 0.088750 0.304850 0.044410 0.044410 0.044410 0.142790 0.155580 0.675580 -0.599140 -0.142270 -0.090070 -0.127840 -0.009110 -0.076870 0.006180 -0.143820 0.129960 -0.325830 0.113670 -0.204030 -0.081760 -0.041780 -0.104530 -0.130930 -0.112100 -0.104470 -0.107880 0.152800 -0.566310 -0.112410 -0.127840 -0.090070 0.147530 0.139230 0.156060 0.045720 0.045720 0.045720 0.141360 0.141300 0.137130 0.140220 0.140900 0.136350 0.085190 0.311030 0.046210 0.046210 0.046210 0.139230 0.147530 0.673840 -0.620910 -0.139030 -0.097100 -0.127710 -0.004690 -0.078520 0.010130 -0.149060 0.129180 -0.328250 0.113310 -0.200270 -0.080810 -0.045380 -0.110350 -0.133440 -0.102990 -0.109460 -0.104210 0.150110 -0.569240 -0.102990 -0.127710 -0.097100 0.149620 0.142950 0.155480 0.046660 0.046660 0.046660 0.142790 0.139270 0.133930 0.134300 0.141810 0.132260 0.087480 0.308450 0.044150 0.044150 0.044150 0.142950 0.149620 0.677620 -0.603630 -0.143710 -0.092340 -0.125210 -0.007100 -0.076870 0.010770 -0.145270 0.126760 -0.325630 0.113160 -0.204010 -0.082510 -0.049940 -0.097220 -0.120680 -0.112030 -0.111920 -0.110620 0.166860 -0.557410 -0.114860 -0.125210 -0.092340 0.146340 0.142240 0.158030 0.045250 0.045250 0.045250 0.140230 0.140300 0.145580 0.163320 0.136480 0.131860 0.080170 0.329170 0.046870 0.046870 0.046870 0.142240 0.146340 0.124300 -0.428040 0.050720 0.050720 0.050720 -0.113820 0.185030 -0.113820 -0.113820 -0.453510 0.747040 -0.608960 0.051610 0.051610 0.051610 0.051610 0.051610 0.051610 0.051610 0.051610 0.051610 +0.645940 -0.544090 -0.136050 -0.075800 -0.130690 -0.001200 -0.073180 0.009440 -0.198620 0.126610 -0.325460 0.112080 -0.152670 -0.081470 -0.045880 -0.108780 -0.131850 -0.102240 -0.112840 -0.107240 0.142280 -0.559680 -0.101000 -0.130690 -0.075800 0.155280 0.143160 0.144710 0.045140 0.045140 0.045140 0.155000 0.142980 0.136680 0.134390 0.142320 0.132170 0.089080 0.302880 0.044560 0.044560 0.044560 0.143160 0.155280 0.672100 -0.599640 -0.140490 -0.090190 -0.128090 -0.009340 -0.076540 0.007030 -0.147710 0.128280 -0.324370 0.113120 -0.201090 -0.082160 -0.041520 -0.103900 -0.131070 -0.112960 -0.101940 -0.107320 0.153160 -0.566810 -0.114050 -0.128090 -0.090190 0.148440 0.139500 0.157410 0.045770 0.045770 0.045770 0.140990 0.141090 0.136710 0.138690 0.140610 0.135580 0.086320 0.314750 0.046590 0.046590 0.046590 0.139500 0.148440 0.672560 -0.618450 -0.143100 -0.097620 -0.128260 -0.003910 -0.077500 0.008100 -0.148400 0.127970 -0.323940 0.111750 -0.200880 -0.079560 -0.044970 -0.109280 -0.134580 -0.102800 -0.109840 -0.103820 0.149200 -0.565990 -0.103280 -0.128260 -0.097620 0.149100 0.142920 0.155320 0.046200 0.046200 0.046200 0.142150 0.139690 0.134390 0.133820 0.142000 0.132300 0.087650 0.309430 0.044200 0.044200 0.044200 0.142920 0.149100 0.676660 -0.605660 -0.142360 -0.092340 -0.125460 -0.008400 -0.076170 0.010020 -0.144240 0.125120 -0.326200 0.112210 -0.202450 -0.082490 -0.049940 -0.098900 -0.119920 -0.109520 -0.111710 -0.112140 0.162550 -0.549890 -0.114000 -0.125460 -0.092340 0.146410 0.142330 0.158930 0.045160 0.045160 0.045160 0.140320 0.140120 0.145690 0.162340 0.136070 0.131450 0.076860 0.329200 0.048110 0.048110 0.048110 0.142330 0.146410 0.124480 -0.427630 0.050140 0.050140 0.050140 -0.113120 0.184360 -0.113120 -0.113120 -0.457510 0.748750 -0.604010 0.050790 0.050790 0.050790 0.050790 0.050790 0.050790 0.050790 0.050790 0.050790 $$$$ diff --git a/terphenyl_simulations/data/topology_manager/97de215fce6657fc88f03c69f175c269/molecule/mop_trimer_bespoke_openff-2.0.0.offxml b/terphenyl_simulations/data/topology_manager/451f9f45a29652b5a884e62224630297/molecule/mop_trimer_bespoke_openff-2.0.0.offxml similarity index 91% rename from terphenyl_simulations/data/topology_manager/97de215fce6657fc88f03c69f175c269/molecule/mop_trimer_bespoke_openff-2.0.0.offxml rename to terphenyl_simulations/data/topology_manager/451f9f45a29652b5a884e62224630297/molecule/mop_trimer_bespoke_openff-2.0.0.offxml index 41bb174..11252c7 100644 --- a/terphenyl_simulations/data/topology_manager/97de215fce6657fc88f03c69f175c269/molecule/mop_trimer_bespoke_openff-2.0.0.offxml +++ b/terphenyl_simulations/data/topology_manager/451f9f45a29652b5a884e62224630297/molecule/mop_trimer_bespoke_openff-2.0.0.offxml @@ -302,44 +302,44 @@ - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + diff --git a/terphenyl_simulations/data/topology_manager/451f9f45a29652b5a884e62224630297/system/mop_tetramer_system.gro b/terphenyl_simulations/data/topology_manager/451f9f45a29652b5a884e62224630297/system/mop_tetramer_system.gro index a6d5b7c..d0d14a2 100644 --- a/terphenyl_simulations/data/topology_manager/451f9f45a29652b5a884e62224630297/system/mop_tetramer_system.gro +++ b/terphenyl_simulations/data/topology_manager/451f9f45a29652b5a884e62224630297/system/mop_tetramer_system.gro @@ -1,3370 +1,3370 @@ Generated by Interchange 3367 - 1mop_t C 1 2.373 1.270 0.979 - 1mop_t O 2 2.380 1.392 0.988 - 1mop_t C 3 2.414 1.195 0.859 - 1mop_t C 4 2.356 1.074 0.822 - 1mop_t C 5 2.403 1.006 0.708 - 1mop_t C 6 2.508 1.058 0.631 - 1mop_t C 7 2.560 0.987 0.513 - 1mop_t C 8 2.482 0.961 0.399 - 1mop_t C 9 2.536 0.885 0.293 - 1mop_t C 10 2.667 0.839 0.296 - 1mop_t O 11 2.703 0.765 0.187 - 1mop_t C 12 2.838 0.720 0.182 - 1mop_t C 13 2.747 0.870 0.406 - 1mop_t C 14 2.694 0.943 0.513 - 1mop_t C 15 2.343 1.007 0.386 - 1mop_t C 16 2.309 1.143 0.393 - 1mop_t C 17 2.176 1.184 0.387 - 1mop_t C 18 2.076 1.089 0.371 - 1mop_t C 19 2.109 0.953 0.361 - 1mop_t C 20 2.242 0.913 0.370 - 1mop_t C 21 2.003 0.847 0.350 - 1mop_t N 22 1.925 0.854 0.473 - 1mop_t C 23 1.924 0.876 0.222 - 1mop_t C 24 2.563 1.182 0.669 - 1mop_t C 25 2.516 1.250 0.781 - 1mop_t H 26 2.274 1.031 0.880 - 1mop_t H 27 2.355 0.912 0.680 - 1mop_t H 28 2.474 0.861 0.207 - 1mop_t H 29 2.850 0.662 0.090 - 1mop_t H 30 2.861 0.654 0.266 - 1mop_t H 31 2.907 0.805 0.178 - 1mop_t H 32 2.850 0.838 0.412 - 1mop_t H 33 2.757 0.963 0.599 - 1mop_t H 34 2.386 1.219 0.406 - 1mop_t H 35 2.150 1.289 0.396 - 1mop_t H 36 1.972 1.122 0.368 - 1mop_t H 37 2.266 0.807 0.369 - 1mop_t H 38 2.047 0.747 0.342 - 1mop_t H 39 1.865 0.934 0.477 - 1mop_t H 40 1.857 0.961 0.232 - 1mop_t H 41 1.864 0.791 0.190 - 1mop_t H 42 1.992 0.897 0.138 - 1mop_t H 43 2.644 1.226 0.610 - 1mop_t H 44 2.561 1.345 0.808 - 1mop_t C 45 1.982 0.811 0.592 - 1mop_t O 46 2.061 0.718 0.598 - 1mop_t C 47 1.950 0.891 0.716 - 1mop_t C 48 1.859 0.997 0.716 - 1mop_t C 49 1.845 1.080 0.828 - 1mop_t C 50 1.919 1.059 0.944 - 1mop_t C 51 1.904 1.149 1.060 - 1mop_t C 52 1.787 1.153 1.140 - 1mop_t C 53 1.776 1.247 1.244 - 1mop_t C 54 1.876 1.339 1.271 - 1mop_t O 55 1.850 1.426 1.373 - 1mop_t C 56 1.962 1.493 1.428 - 1mop_t C 57 1.989 1.338 1.190 - 1mop_t C 58 2.003 1.244 1.087 - 1mop_t C 59 1.669 1.076 1.104 - 1mop_t C 60 1.666 0.936 1.102 - 1mop_t C 61 1.554 0.868 1.055 - 1mop_t C 62 1.444 0.940 1.011 - 1mop_t C 63 1.445 1.080 1.015 - 1mop_t C 64 1.557 1.147 1.060 - 1mop_t C 65 1.330 1.164 0.965 - 1mop_t N 66 1.315 1.134 0.824 - 1mop_t C 67 1.210 1.127 1.054 - 1mop_t C 68 2.007 0.949 0.947 - 1mop_t C 69 2.022 0.866 0.834 - 1mop_t H 70 1.797 1.020 0.631 - 1mop_t H 71 1.773 1.162 0.823 - 1mop_t H 72 1.684 1.252 1.302 - 1mop_t H 73 1.928 1.549 1.515 - 1mop_t H 74 2.005 1.564 1.357 - 1mop_t H 75 2.038 1.421 1.462 - 1mop_t H 76 2.067 1.413 1.203 - 1mop_t H 77 2.091 1.249 1.023 - 1mop_t H 78 1.753 0.879 1.134 - 1mop_t H 79 1.554 0.759 1.050 - 1mop_t H 80 1.358 0.886 0.972 - 1mop_t H 81 1.561 1.256 1.057 - 1mop_t H 82 1.350 1.270 0.976 - 1mop_t H 83 1.269 1.047 0.807 - 1mop_t H 84 1.170 1.028 1.031 - 1mop_t H 85 1.129 1.198 1.044 - 1mop_t H 86 1.238 1.128 1.160 - 1mop_t H 87 2.064 0.927 1.036 - 1mop_t H 88 2.093 0.783 0.838 - 1mop_t C 89 1.410 1.177 0.732 - 1mop_t O 90 1.474 1.281 0.745 - 1mop_t C 91 1.444 1.082 0.620 - 1mop_t C 92 1.379 0.959 0.606 - 1mop_t C 93 1.423 0.863 0.513 - 1mop_t C 94 1.531 0.889 0.430 - 1mop_t C 95 1.578 0.783 0.339 - 1mop_t C 96 1.514 0.753 0.217 - 1mop_t C 97 1.569 0.655 0.132 - 1mop_t C 98 1.683 0.583 0.168 - 1mop_t O 99 1.729 0.494 0.075 - 1mop_t C 100 1.868 0.465 0.080 - 1mop_t C 101 1.737 0.601 0.294 - 1mop_t C 102 1.684 0.700 0.379 - 1mop_t C 103 1.378 0.801 0.188 - 1mop_t C 104 1.346 0.936 0.168 - 1mop_t C 105 1.213 0.976 0.157 - 1mop_t C 106 1.110 0.881 0.165 - 1mop_t C 107 1.140 0.746 0.185 - 1mop_t C 108 1.273 0.708 0.196 - 1mop_t C 109 1.033 0.640 0.206 - 1mop_t N 110 0.958 0.672 0.327 - 1mop_t C 111 0.942 0.629 0.084 - 1mop_t C 112 1.592 1.016 0.438 - 1mop_t C 113 1.549 1.111 0.532 - 1mop_t H 114 1.295 0.930 0.666 - 1mop_t H 115 1.371 0.768 0.508 - 1mop_t H 116 1.521 0.631 0.038 - 1mop_t H 117 1.893 0.403 -0.006 - 1mop_t H 118 1.895 0.409 0.170 - 1mop_t H 119 1.928 0.557 0.072 - 1mop_t H 120 1.822 0.544 0.330 - 1mop_t H 121 1.726 0.711 0.478 - 1mop_t H 122 1.425 1.011 0.165 - 1mop_t H 123 1.189 1.081 0.145 - 1mop_t H 124 1.007 0.915 0.159 - 1mop_t H 125 1.297 0.604 0.218 - 1mop_t H 126 1.080 0.542 0.223 - 1mop_t H 127 0.884 0.739 0.312 - 1mop_t H 128 0.888 0.722 0.065 - 1mop_t H 129 0.869 0.549 0.096 - 1mop_t H 130 1.002 0.607 -0.006 - 1mop_t H 131 1.674 1.041 0.371 - 1mop_t H 132 1.601 1.207 0.540 - 1mop_t C 133 1.023 0.669 0.450 - 1mop_t O 134 1.107 0.584 0.479 - 1mop_t C 135 0.994 0.782 0.545 - 1mop_t C 136 0.918 0.892 0.506 - 1mop_t C 137 0.901 1.003 0.588 - 1mop_t C 138 0.961 1.008 0.714 - 1mop_t C 139 0.942 1.128 0.797 - 1mop_t C 140 0.827 1.151 0.876 - 1mop_t C 141 0.822 1.265 0.958 - 1mop_t C 142 0.925 1.360 0.960 - 1mop_t O 143 0.910 1.463 1.048 - 1mop_t C 144 1.031 1.522 1.095 - 1mop_t C 145 1.029 1.346 0.869 - 1mop_t C 146 1.036 1.233 0.788 - 1mop_t C 147 0.705 1.072 0.855 - 1mop_t C 148 0.694 0.936 0.882 - 1mop_t C 149 0.579 0.865 0.844 - 1mop_t C 150 0.474 0.930 0.778 - 1mop_t C 151 0.482 1.067 0.751 - 1mop_t C 152 0.597 1.136 0.791 - 1mop_t C 153 0.376 1.143 0.674 - 1mop_t N 154 0.370 1.099 0.536 - 1mop_t C 155 0.240 1.136 0.743 - 1mop_t C 156 1.037 0.897 0.755 - 1mop_t C 157 1.054 0.785 0.671 - 1mop_t H 158 0.874 0.897 0.408 - 1mop_t H 159 0.840 1.086 0.555 - 1mop_t H 160 0.734 1.282 1.021 - 1mop_t H 161 1.005 1.595 1.172 - 1mop_t H 162 1.082 1.576 1.015 - 1mop_t H 163 1.097 1.447 1.140 - 1mop_t H 164 1.108 1.420 0.861 - 1mop_t H 165 1.117 1.226 0.716 - 1mop_t H 166 0.776 0.882 0.929 - 1mop_t H 167 0.574 0.758 0.862 - 1mop_t H 168 0.388 0.872 0.747 - 1mop_t H 169 0.607 1.242 0.765 - 1mop_t H 170 0.403 1.249 0.671 - 1mop_t H 171 0.311 1.022 0.508 - 1mop_t H 172 0.201 1.033 0.749 - 1mop_t H 173 0.166 1.196 0.690 - 1mop_t H 174 0.247 1.174 0.846 - 1mop_t H 175 1.085 0.897 0.853 - 1mop_t H 176 1.117 0.702 0.703 - 1mop_t C 177 2.317 1.245 1.206 - 1mop_t O 178 2.339 1.184 1.078 - 1mop_t H 179 2.410 1.244 1.263 - 1mop_t H 180 2.242 1.187 1.259 - 1mop_t H 181 2.281 1.348 1.197 - 1mop_t C 182 0.505 1.001 0.106 - 1mop_t C 183 0.560 1.071 0.231 - 1mop_t C 184 0.679 0.990 0.281 - 1mop_t C 185 0.603 1.213 0.193 - 1mop_t O 186 0.454 1.067 0.331 - 1mop_t C 187 0.472 1.130 0.449 - 1mop_t O 188 0.566 1.203 0.477 - 1mop_t H 189 0.581 0.996 0.027 - 1mop_t H 190 0.472 0.899 0.128 - 1mop_t H 191 0.418 1.055 0.067 - 1mop_t H 192 0.648 0.890 0.315 - 1mop_t H 193 0.724 1.040 0.366 - 1mop_t H 194 0.756 0.978 0.204 - 1mop_t H 195 0.517 1.276 0.171 - 1mop_t H 196 0.658 1.263 0.274 - 1mop_t H 197 0.670 1.212 0.107 - 2MOL1 Cl 198 4.174 0.394 2.690 - 2MOL1 C 199 4.343 0.343 2.681 - 2MOL1 Cl 200 4.388 0.302 2.515 - 2MOL1 Cl 201 4.450 0.470 2.744 - 2MOL1 H 202 4.356 0.254 2.744 - 2MOL1 Cl 203 1.842 2.483 4.403 - 2MOL1 C 204 1.678 2.496 4.335 - 2MOL1 Cl 205 1.645 2.360 4.226 - 2MOL1 Cl 206 1.558 2.503 4.465 - 2MOL1 H 207 1.672 2.589 4.278 - 2MOL1 Cl 208 1.725 2.469 0.996 - 2MOL1 C 209 1.844 2.339 1.009 - 2MOL1 Cl 210 1.945 2.362 1.153 - 2MOL1 Cl 211 1.763 2.181 1.015 - 2MOL1 H 212 1.908 2.342 0.921 - 2MOL1 Cl 213 2.630 0.866 3.861 - 2MOL1 C 214 2.611 0.702 3.798 - 2MOL1 Cl 215 2.681 0.583 3.908 - 2MOL1 Cl 216 2.439 0.667 3.769 - 2MOL1 H 217 2.663 0.696 3.702 - 2MOL1 Cl 218 2.456 1.831 2.885 - 2MOL1 C 219 2.312 1.748 2.822 - 2MOL1 Cl 220 2.318 1.737 2.645 - 2MOL1 Cl 221 2.298 1.586 2.894 - 2MOL1 H 222 2.224 1.806 2.850 - 2MOL1 Cl 223 5.110 1.219 0.699 - 2MOL1 C 224 5.041 1.277 0.547 - 2MOL1 Cl 225 4.866 1.249 0.544 - 2MOL1 Cl 226 5.077 1.449 0.524 - 2MOL1 H 227 5.086 1.221 0.465 - 2MOL1 Cl 228 2.724 0.773 2.466 - 2MOL1 C 229 2.888 0.790 2.528 - 2MOL1 Cl 230 3.007 0.750 2.403 - 2MOL1 Cl 231 2.915 0.955 2.589 - 2MOL1 H 232 2.901 0.721 2.611 - 2MOL1 Cl 233 3.898 4.048 4.914 - 2MOL1 C 234 3.766 3.975 4.820 - 2MOL1 Cl 235 3.654 4.100 4.762 - 2MOL1 Cl 236 3.831 3.882 4.684 - 2MOL1 H 237 3.711 3.907 4.885 - 2MOL1 Cl 238 0.797 4.247 3.335 - 2MOL1 C 239 0.778 4.143 3.476 - 2MOL1 Cl 240 0.755 3.974 3.427 - 2MOL1 Cl 241 0.919 4.157 3.584 - 2MOL1 H 242 0.690 4.175 3.531 - 2MOL1 Cl 243 3.979 1.310 2.452 - 2MOL1 C 244 3.903 1.374 2.598 - 2MOL1 Cl 245 3.777 1.492 2.557 - 2MOL1 Cl 246 3.835 1.242 2.696 - 2MOL1 H 247 3.979 1.425 2.658 - 2MOL1 Cl 248 4.966 3.191 4.355 - 2MOL1 C 249 4.883 3.095 4.479 - 2MOL1 Cl 250 4.816 2.947 4.408 - 2MOL1 Cl 251 4.993 3.056 4.612 - 2MOL1 H 252 4.800 3.154 4.519 - 2MOL1 Cl 253 0.500 2.753 1.526 - 2MOL1 C 254 0.537 2.893 1.425 - 2MOL1 Cl 255 0.661 2.853 1.305 - 2MOL1 Cl 256 0.390 2.952 1.345 - 2MOL1 H 257 0.575 2.973 1.489 - 2MOL1 Cl 258 1.468 2.066 2.218 - 2MOL1 C 259 1.522 2.031 2.383 - 2MOL1 Cl 260 1.645 2.148 2.435 - 2MOL1 Cl 261 1.384 2.033 2.495 - 2MOL1 H 262 1.566 1.932 2.385 - 2MOL1 Cl 263 4.400 4.465 0.854 - 2MOL1 C 264 4.297 4.443 0.712 - 2MOL1 Cl 265 4.269 4.271 0.681 - 2MOL1 Cl 266 4.143 4.529 0.732 - 2MOL1 H 267 4.349 4.486 0.625 - 2MOL1 Cl 268 2.504 5.201 3.894 - 2MOL1 C 269 2.631 5.264 3.789 - 2MOL1 Cl 270 2.744 5.134 3.744 - 2MOL1 Cl 271 2.562 5.339 3.645 - 2MOL1 H 272 2.687 5.340 3.844 - 2MOL1 Cl 273 2.971 1.778 3.206 - 2MOL1 C 274 2.866 1.895 3.125 - 2MOL1 Cl 275 2.854 1.858 2.952 - 2MOL1 Cl 276 2.705 1.896 3.199 - 2MOL1 H 277 2.910 1.994 3.136 - 2MOL1 Cl 278 0.605 2.989 5.098 - 2MOL1 C 279 0.677 3.114 4.995 - 2MOL1 Cl 280 0.640 3.276 5.057 - 2MOL1 Cl 281 0.852 3.090 4.982 - 2MOL1 H 282 0.634 3.105 4.895 - 2MOL1 Cl 283 4.623 3.389 2.208 - 2MOL1 C 284 4.587 3.555 2.159 - 2MOL1 Cl 285 4.700 3.607 2.032 - 2MOL1 Cl 286 4.420 3.569 2.103 - 2MOL1 H 287 4.601 3.620 2.245 - 2MOL1 Cl 288 2.108 1.254 3.629 - 2MOL1 C 289 2.159 1.162 3.486 - 2MOL1 Cl 290 2.020 1.125 3.382 - 2MOL1 Cl 291 2.283 1.251 3.396 - 2MOL1 H 292 2.202 1.067 3.520 - 2MOL1 Cl 293 1.363 2.067 3.018 - 2MOL1 C 294 1.389 2.057 2.843 - 2MOL1 Cl 295 1.357 1.893 2.785 - 2MOL1 Cl 296 1.287 2.175 2.758 - 2MOL1 H 297 1.494 2.081 2.822 - 2MOL1 Cl 298 3.065 4.566 4.939 - 2MOL1 C 299 3.140 4.651 4.803 - 2MOL1 Cl 300 3.138 4.826 4.830 - 2MOL1 Cl 301 3.305 4.593 4.777 - 2MOL1 H 302 3.081 4.630 4.713 - 2MOL1 Cl 303 2.609 2.364 1.929 - 2MOL1 C 304 2.707 2.477 2.023 - 2MOL1 Cl 305 2.872 2.486 1.958 - 2MOL1 Cl 306 2.632 2.638 2.024 - 2MOL1 H 307 2.713 2.441 2.126 - 2MOL1 Cl 308 2.814 1.929 5.213 - 2MOL1 C 309 2.730 2.013 5.081 - 2MOL1 Cl 310 2.587 2.098 5.143 - 2MOL1 Cl 311 2.839 2.126 5.000 - 2MOL1 H 312 2.697 1.938 5.009 - 2MOL1 Cl 313 4.868 0.256 1.456 - 2MOL1 C 314 4.913 0.295 1.289 - 2MOL1 Cl 315 4.867 0.163 1.180 - 2MOL1 Cl 316 4.838 0.447 1.238 - 2MOL1 H 317 5.022 0.308 1.284 - 2MOL1 Cl 318 3.189 0.960 1.198 - 2MOL1 C 319 3.055 0.856 1.248 - 2MOL1 Cl 320 3.066 0.820 1.421 - 2MOL1 Cl 321 2.899 0.933 1.210 - 2MOL1 H 322 3.061 0.762 1.193 - 2MOL1 Cl 323 4.048 3.340 1.843 - 2MOL1 C 324 3.901 3.261 1.903 - 2MOL1 Cl 325 3.934 3.093 1.948 - 2MOL1 Cl 326 3.835 3.351 2.041 - 2MOL1 H 327 3.826 3.262 1.823 - 2MOL1 Cl 328 0.933 0.752 3.674 - 2MOL1 C 329 1.065 0.869 3.665 - 2MOL1 Cl 330 1.033 1.008 3.770 - 2MOL1 Cl 331 1.219 0.793 3.708 - 2MOL1 H 332 1.072 0.905 3.562 - 2MOL1 Cl 333 0.531 5.112 4.199 - 2MOL1 C 334 0.692 5.171 4.155 - 2MOL1 Cl 335 0.780 5.049 4.063 - 2MOL1 Cl 336 0.679 5.322 4.063 - 2MOL1 H 337 0.747 5.192 4.247 - 2MOL1 Cl 338 2.772 3.496 3.586 - 2MOL1 C 339 2.857 3.616 3.487 - 2MOL1 Cl 340 2.846 3.574 3.315 - 2MOL1 Cl 341 2.791 3.778 3.515 - 2MOL1 H 342 2.962 3.616 3.515 - 2MOL1 Cl 343 0.424 0.804 2.329 - 2MOL1 C 344 0.355 0.914 2.450 - 2MOL1 Cl 345 0.416 1.078 2.426 - 2MOL1 Cl 346 0.178 0.911 2.442 - 2MOL1 H 347 0.386 0.880 2.549 - 2MOL1 Cl 348 4.845 2.092 2.206 - 2MOL1 C 349 4.976 1.996 2.135 - 2MOL1 Cl 350 4.913 1.888 2.010 - 2MOL1 Cl 351 5.101 2.102 2.068 - 2MOL1 H 352 5.022 1.935 2.213 - 2MOL1 Cl 353 1.387 3.665 2.261 - 2MOL1 C 354 1.244 3.562 2.278 - 2MOL1 Cl 355 1.200 3.546 2.449 - 2MOL1 Cl 356 1.108 3.627 2.185 - 2MOL1 H 357 1.268 3.463 2.239 - 2MOL1 Cl 358 4.053 1.374 1.986 - 2MOL1 C 359 3.910 1.441 2.065 - 2MOL1 Cl 360 3.789 1.491 1.945 - 2MOL1 Cl 361 3.840 1.323 2.178 - 2MOL1 H 362 3.940 1.529 2.123 - 2MOL1 Cl 363 0.718 2.344 2.319 - 2MOL1 C 364 0.819 2.236 2.221 - 2MOL1 Cl 365 0.720 2.139 2.112 - 2MOL1 Cl 366 0.939 2.330 2.130 - 2MOL1 H 367 0.873 2.169 2.289 - 2MOL1 Cl 368 2.239 3.963 1.859 - 2MOL1 C 369 2.207 3.800 1.798 - 2MOL1 Cl 370 2.195 3.802 1.621 - 2MOL1 Cl 371 2.334 3.688 1.850 - 2MOL1 H 372 2.112 3.766 1.838 - 2MOL1 Cl 373 1.063 4.468 1.313 - 2MOL1 C 374 1.027 4.557 1.165 - 2MOL1 Cl 375 1.053 4.731 1.189 - 2MOL1 Cl 376 1.127 4.497 1.031 - 2MOL1 H 377 0.922 4.541 1.139 - 2MOL1 Cl 378 0.104 1.370 4.883 - 2MOL1 C 379 0.239 1.292 4.798 - 2MOL1 Cl 380 0.373 1.259 4.909 - 2MOL1 Cl 381 0.185 1.143 4.719 - 2MOL1 H 382 0.274 1.360 4.720 - 2MOL1 Cl 383 1.177 3.815 4.789 - 2MOL1 C 384 1.334 3.896 4.788 - 2MOL1 Cl 385 1.462 3.784 4.739 - 2MOL1 Cl 386 1.331 4.037 4.680 - 2MOL1 H 387 1.356 3.931 4.889 - 2MOL1 Cl 388 0.480 0.794 4.907 - 2MOL1 C 389 0.319 0.745 4.851 - 2MOL1 Cl 390 0.205 0.880 4.864 - 2MOL1 Cl 391 0.326 0.685 4.685 - 2MOL1 H 392 0.283 0.664 4.916 - 2MOL1 Cl 393 1.160 4.474 2.222 - 2MOL1 C 394 1.079 4.318 2.244 - 2MOL1 Cl 395 1.175 4.212 2.349 - 2MOL1 Cl 396 0.916 4.341 2.310 - 2MOL1 H 397 1.070 4.270 2.146 - 2MOL1 Cl 398 3.730 3.957 0.208 - 2MOL1 C 399 3.683 4.126 0.179 - 2MOL1 Cl 400 3.803 4.206 0.075 - 2MOL1 Cl 401 3.522 4.135 0.106 - 2MOL1 H 402 3.681 4.178 0.275 - 2MOL1 Cl 403 1.454 1.655 1.442 - 2MOL1 C 404 1.601 1.556 1.456 - 2MOL1 Cl 405 1.745 1.659 1.457 - 2MOL1 Cl 406 1.594 1.457 1.603 - 2MOL1 H 407 1.606 1.490 1.370 - 2MOL1 Cl 408 3.624 0.610 2.408 - 2MOL1 C 409 3.488 0.662 2.306 - 2MOL1 Cl 410 3.448 0.831 2.337 - 2MOL1 Cl 411 3.525 0.636 2.135 - 2MOL1 H 412 3.401 0.601 2.332 - 2MOL1 Cl 413 0.108 0.545 1.850 - 2MOL1 C 414 0.154 0.622 2.002 - 2MOL1 Cl 415 0.324 0.673 1.997 - 2MOL1 Cl 416 0.049 0.761 2.037 - 2MOL1 H 417 0.142 0.550 2.083 - 2MOL1 Cl 418 3.814 2.758 1.216 - 2MOL1 C 419 3.892 2.636 1.113 - 2MOL1 Cl 420 3.920 2.701 0.950 - 2MOL1 Cl 421 4.043 2.580 1.185 - 2MOL1 H 422 3.824 2.550 1.104 - 2MOL1 Cl 423 4.956 1.634 3.352 - 2MOL1 C 424 4.956 1.803 3.405 - 2MOL1 Cl 425 4.808 1.840 3.496 - 2MOL1 Cl 426 5.100 1.838 3.502 - 2MOL1 H 427 4.958 1.867 3.316 - 2MOL1 Cl 428 1.892 3.542 2.332 - 2MOL1 C 429 2.041 3.597 2.410 - 2MOL1 Cl 430 2.126 3.713 2.307 - 2MOL1 Cl 431 2.006 3.667 2.569 - 2MOL1 H 432 2.106 3.510 2.425 - 2MOL1 Cl 433 0.498 0.328 4.738 - 2MOL1 C 434 0.571 0.268 4.887 - 2MOL1 Cl 435 0.504 0.110 4.931 - 2MOL1 Cl 436 0.747 0.259 4.871 - 2MOL1 H 437 0.548 0.338 4.968 - 2MOL1 Cl 438 4.459 0.758 4.464 - 2MOL1 C 439 4.550 0.613 4.509 - 2MOL1 Cl 440 4.700 0.658 4.593 - 2MOL1 Cl 441 4.451 0.506 4.610 - 2MOL1 H 442 4.577 0.559 4.418 - 2MOL1 Cl 443 3.982 4.653 1.666 - 2MOL1 C 444 3.876 4.717 1.540 - 2MOL1 Cl 445 3.969 4.758 1.395 - 2MOL1 Cl 446 3.747 4.602 1.501 - 2MOL1 H 447 3.829 4.809 1.578 - 2MOL1 Cl 448 4.493 4.532 4.735 - 2MOL1 C 449 4.478 4.573 4.907 - 2MOL1 Cl 450 4.494 4.427 5.007 - 2MOL1 Cl 451 4.599 4.694 4.954 - 2MOL1 H 452 4.379 4.615 4.924 - 2MOL1 Cl 453 4.214 4.367 1.733 - 2MOL1 C 454 4.041 4.365 1.770 - 2MOL1 Cl 455 4.001 4.226 1.872 - 2MOL1 Cl 456 3.992 4.516 1.848 - 2MOL1 H 457 3.986 4.355 1.676 - 2MOL1 Cl 458 3.857 3.895 3.328 - 2MOL1 C 459 3.845 4.070 3.351 - 2MOL1 Cl 460 3.788 4.107 3.514 - 2MOL1 Cl 461 4.001 4.148 3.320 - 2MOL1 H 462 3.772 4.109 3.279 - 2MOL1 Cl 463 0.257 0.786 3.401 - 2MOL1 C 464 0.371 0.921 3.399 - 2MOL1 Cl 465 0.371 1.005 3.555 - 2MOL1 Cl 466 0.534 0.865 3.358 - 2MOL1 H 467 0.339 0.992 3.322 - 2MOL1 Cl 468 3.189 2.671 2.768 - 2MOL1 C 469 3.040 2.655 2.863 - 2MOL1 Cl 470 2.982 2.814 2.916 - 2MOL1 Cl 471 2.915 2.571 2.770 - 2MOL1 H 472 3.063 2.596 2.952 - 2MOL1 Cl 473 3.596 2.261 2.363 - 2MOL1 C 474 3.700 2.390 2.427 - 2MOL1 Cl 475 3.606 2.539 2.451 - 2MOL1 Cl 476 3.776 2.339 2.579 - 2MOL1 H 477 3.778 2.410 2.354 - 2MOL1 Cl 478 4.952 0.549 2.377 - 2MOL1 C 479 5.018 0.705 2.429 - 2MOL1 Cl 480 5.186 0.722 2.376 - 2MOL1 Cl 481 4.919 0.838 2.366 - 2MOL1 H 482 5.015 0.709 2.538 - 2MOL1 Cl 483 0.264 0.128 3.086 - 2MOL1 C 484 0.439 0.132 3.058 - 2MOL1 Cl 485 0.488 0.001 2.949 - 2MOL1 Cl 486 0.488 0.289 2.992 - 2MOL1 H 487 0.490 0.117 3.154 - 2MOL1 Cl 488 5.291 3.683 1.354 - 2MOL1 C 489 5.115 3.692 1.338 - 2MOL1 Cl 490 5.036 3.627 1.482 - 2MOL1 Cl 491 5.063 3.859 1.309 - 2MOL1 H 492 5.085 3.632 1.252 - 2MOL1 Cl 493 1.607 3.284 1.115 - 2MOL1 C 494 1.541 3.317 0.954 - 2MOL1 Cl 495 1.668 3.378 0.846 - 2MOL1 Cl 496 1.467 3.171 0.886 - 2MOL1 H 497 1.464 3.394 0.964 - 2MOL1 Cl 498 4.844 0.279 2.208 - 2MOL1 C 499 4.866 0.107 2.174 - 2MOL1 Cl 500 4.746 0.050 2.056 - 2MOL1 Cl 501 5.030 0.075 2.115 - 2MOL1 H 502 4.851 0.051 2.267 - 2MOL1 Cl 503 2.945 4.414 4.126 - 2MOL1 C 504 2.777 4.431 4.177 - 2MOL1 Cl 505 2.764 4.424 4.354 - 2MOL1 Cl 506 2.708 4.582 4.116 - 2MOL1 H 507 2.719 4.348 4.136 - 2MOL1 Cl 508 4.615 1.657 0.475 - 2MOL1 C 509 4.696 1.719 0.330 - 2MOL1 Cl 510 4.616 1.660 0.184 - 2MOL1 Cl 511 4.700 1.896 0.332 - 2MOL1 H 512 4.799 1.682 0.330 - 2MOL1 Cl 513 2.965 4.555 4.374 - 2MOL1 C 514 2.915 4.721 4.412 - 2MOL1 Cl 515 2.743 4.726 4.454 - 2MOL1 Cl 516 3.014 4.787 4.544 - 2MOL1 H 517 2.931 4.783 4.323 - 2MOL1 Cl 518 3.922 4.234 2.092 - 2MOL1 C 519 3.775 4.138 2.065 - 2MOL1 Cl 520 3.665 4.222 1.954 - 2MOL1 Cl 521 3.816 3.978 2.002 - 2MOL1 H 522 3.724 4.125 2.160 - 2MOL1 Cl 523 0.940 0.073 3.427 - 2MOL1 C 524 0.988 0.243 3.436 - 2MOL1 Cl 525 0.897 0.326 3.563 - 2MOL1 Cl 526 1.162 0.257 3.464 - 2MOL1 H 527 0.964 0.290 3.341 - 2MOL1 Cl 528 0.792 1.446 2.654 - 2MOL1 C 529 0.952 1.376 2.624 - 2MOL1 Cl 530 1.070 1.502 2.586 - 2MOL1 Cl 531 1.006 1.281 2.765 - 2MOL1 H 532 0.945 1.308 2.539 - 2MOL1 Cl 533 1.031 0.920 2.418 - 2MOL1 C 534 1.127 0.774 2.390 - 2MOL1 Cl 535 1.042 0.664 2.280 - 2MOL1 Cl 536 1.286 0.815 2.325 - 2MOL1 H 537 1.141 0.723 2.485 - 2MOL1 Cl 538 2.780 1.280 3.903 - 2MOL1 C 539 2.901 1.151 3.908 - 2MOL1 Cl 540 2.998 1.162 4.056 - 2MOL1 Cl 541 2.823 0.992 3.898 - 2MOL1 H 542 2.967 1.162 3.822 - 2MOL1 Cl 543 4.758 5.233 1.286 - 2MOL1 C 544 4.619 5.125 1.279 - 2MOL1 Cl 545 4.523 5.155 1.133 - 2MOL1 Cl 546 4.671 4.956 1.285 - 2MOL1 H 547 4.556 5.144 1.367 - 2MOL1 Cl 548 0.373 4.505 0.332 - 2MOL1 C 549 0.531 4.427 0.313 - 2MOL1 Cl 550 0.638 4.471 0.447 - 2MOL1 Cl 551 0.513 4.251 0.302 - 2MOL1 H 552 0.575 4.463 0.220 - 2MOL1 Cl 553 2.317 3.497 2.144 - 2MOL1 C 554 2.429 3.420 2.256 - 2MOL1 Cl 555 2.465 3.527 2.393 - 2MOL1 Cl 556 2.364 3.266 2.314 - 2MOL1 H 557 2.522 3.399 2.203 - 2MOL1 Cl 558 0.515 3.209 1.192 - 2MOL1 C 559 0.380 3.136 1.105 - 2MOL1 Cl 560 0.225 3.201 1.163 - 2MOL1 Cl 561 0.396 3.162 0.931 - 2MOL1 H 562 0.381 3.028 1.124 - 2MOL1 Cl 563 3.309 3.791 1.007 - 2MOL1 C 564 3.372 3.626 1.025 - 2MOL1 Cl 565 3.515 3.626 1.129 - 2MOL1 Cl 566 3.247 3.519 1.091 - 2MOL1 H 567 3.401 3.589 0.926 - 2MOL1 Cl 568 3.361 3.059 5.023 - 2MOL1 C 569 3.196 2.994 5.019 - 2MOL1 Cl 570 3.141 2.956 5.183 - 2MOL1 Cl 571 3.086 3.108 4.941 - 2MOL1 H 572 3.197 2.902 4.961 - 2MOL1 Cl 573 1.204 1.428 1.879 - 2MOL1 C 574 1.114 1.282 1.926 - 2MOL1 Cl 575 1.215 1.138 1.910 - 2MOL1 Cl 576 1.053 1.298 2.092 - 2MOL1 H 577 1.028 1.272 1.859 - 2MOL1 Cl 578 1.849 2.774 4.765 - 2MOL1 C 579 1.982 2.664 4.725 - 2MOL1 Cl 580 2.138 2.737 4.766 - 2MOL1 Cl 581 1.962 2.509 4.810 - 2MOL1 H 582 1.980 2.644 4.618 - 2MOL1 Cl 583 2.284 4.321 4.142 - 2MOL1 C 584 2.275 4.146 4.170 - 2MOL1 Cl 585 2.405 4.095 4.279 - 2MOL1 Cl 586 2.117 4.102 4.237 - 2MOL1 H 587 2.288 4.095 4.075 - 2MOL1 Cl 588 0.704 0.413 0.033 - 2MOL1 C 589 0.784 0.309 0.151 - 2MOL1 Cl 590 0.821 0.399 0.299 - 2MOL1 Cl 591 0.682 0.168 0.188 - 2MOL1 H 592 0.877 0.273 0.108 - 2MOL1 Cl 593 0.939 0.663 3.010 - 2MOL1 C 594 1.111 0.636 2.973 - 2MOL1 Cl 595 1.201 0.788 2.983 - 2MOL1 Cl 596 1.180 0.515 3.082 - 2MOL1 H 597 1.118 0.598 2.871 - 2MOL1 Cl 598 4.595 3.340 3.312 - 2MOL1 C 599 4.494 3.198 3.279 - 2MOL1 Cl 600 4.323 3.245 3.269 - 2MOL1 Cl 601 4.545 3.119 3.129 - 2MOL1 H 602 4.505 3.127 3.361 - 2MOL1 Cl 603 3.268 4.730 5.259 - 2MOL1 C 604 3.122 4.812 5.201 - 2MOL1 Cl 605 2.978 4.743 5.277 - 2MOL1 Cl 606 3.132 4.986 5.231 - 2MOL1 H 607 3.115 4.796 5.093 - 2MOL1 Cl 608 1.930 0.155 3.394 - 2MOL1 C 609 1.848 0.109 3.544 - 2MOL1 Cl 610 1.926 0.183 3.684 - 2MOL1 Cl 611 1.676 0.154 3.537 - 2MOL1 H 612 1.854 0.000 3.554 - 2MOL1 Cl 613 1.099 0.917 4.024 - 2MOL1 C 614 0.976 0.843 4.127 - 2MOL1 Cl 615 0.815 0.904 4.087 - 2MOL1 Cl 616 0.981 0.666 4.113 - 2MOL1 H 617 0.998 0.869 4.231 - 2MOL1 Cl 618 1.991 5.073 2.550 - 2MOL1 C 619 2.055 5.140 2.399 - 2MOL1 Cl 620 1.937 5.123 2.268 - 2MOL1 Cl 621 2.100 5.310 2.421 - 2MOL1 H 622 2.145 5.084 2.372 - 2MOL1 Cl 623 1.292 1.170 2.355 - 2MOL1 C 624 1.257 1.343 2.372 - 2MOL1 Cl 625 1.348 1.412 2.508 - 2MOL1 Cl 626 1.295 1.429 2.222 - 2MOL1 H 627 1.151 1.354 2.393 - 2MOL1 Cl 628 1.545 1.766 0.067 - 2MOL1 C 629 1.630 1.650 0.170 - 2MOL1 Cl 630 1.668 1.722 0.327 - 2MOL1 Cl 631 1.534 1.503 0.191 - 2MOL1 H 632 1.724 1.623 0.121 - 2MOL1 Cl 633 4.343 3.212 2.385 - 2MOL1 C 634 4.224 3.123 2.481 - 2MOL1 Cl 635 4.115 3.031 2.375 - 2MOL1 Cl 636 4.304 3.014 2.596 - 2MOL1 H 637 4.164 3.195 2.537 - 2MOL1 Cl 638 2.905 5.019 1.550 - 2MOL1 C 639 2.961 4.865 1.482 - 2MOL1 Cl 640 2.978 4.744 1.610 - 2MOL1 Cl 641 2.849 4.808 1.357 - 2MOL1 H 642 3.059 4.881 1.436 - 2MOL1 Cl 643 4.159 2.498 3.372 - 2MOL1 C 644 4.331 2.463 3.345 - 2MOL1 Cl 645 4.351 2.324 3.237 - 2MOL1 Cl 646 4.414 2.605 3.280 - 2MOL1 H 647 4.376 2.439 3.442 - 2MOL1 Cl 648 4.315 0.635 3.629 - 2MOL1 C 649 4.289 0.797 3.694 - 2MOL1 Cl 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742 1.780 0.934 3.707 - 2MOL1 Cl 743 1.563 4.455 3.738 - 2MOL1 C 744 1.441 4.572 3.683 - 2MOL1 Cl 745 1.519 4.710 3.604 - 2MOL1 Cl 746 1.326 4.494 3.574 - 2MOL1 H 747 1.387 4.608 3.770 - 2MOL1 Cl 748 1.298 3.122 3.521 - 2MOL1 C 749 1.306 3.297 3.548 - 2MOL1 Cl 750 1.169 3.352 3.645 - 2MOL1 Cl 751 1.460 3.340 3.626 - 2MOL1 H 752 1.302 3.347 3.451 - 2MOL1 Cl 753 5.005 2.271 2.531 - 2MOL1 C 754 4.849 2.342 2.488 - 2MOL1 Cl 755 4.806 2.471 2.601 - 2MOL1 Cl 756 4.852 2.404 2.322 - 2MOL1 H 757 4.773 2.264 2.494 - 2MOL1 Cl 758 2.299 1.577 1.840 - 2MOL1 C 759 2.366 1.427 1.907 - 2MOL1 Cl 760 2.409 1.314 1.777 - 2MOL1 Cl 761 2.508 1.462 2.008 - 2MOL1 H 762 2.290 1.380 1.969 - 2MOL1 Cl 763 1.111 0.323 3.682 - 2MOL1 C 764 1.202 0.178 3.725 - 2MOL1 Cl 765 1.359 0.221 3.794 - 2MOL1 Cl 766 1.109 0.078 3.838 - 2MOL1 H 767 1.219 0.120 3.634 - 2MOL1 Cl 768 4.416 3.810 2.566 - 2MOL1 C 769 4.389 3.744 2.728 - 2MOL1 Cl 770 4.386 3.874 2.848 - 2MOL1 Cl 771 4.238 3.651 2.733 - 2MOL1 H 772 4.472 3.676 2.752 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3.107 0.179 - 2MOL1 C 804 0.310 3.050 0.125 - 2MOL1 Cl 805 0.212 3.185 0.065 - 2MOL1 Cl 806 0.328 2.926 0.000 - 2MOL1 H 807 0.258 3.006 0.210 - 2MOL1 Cl 808 0.804 4.788 5.077 - 2MOL1 C 809 0.802 4.618 5.026 - 2MOL1 Cl 810 0.885 4.517 5.145 - 2MOL1 Cl 811 0.636 4.562 5.001 - 2MOL1 H 812 0.856 4.611 4.931 - 2MOL1 Cl 813 4.802 4.728 0.000 - 2MOL1 C 814 4.738 4.747 0.164 - 2MOL1 Cl 815 4.653 4.902 0.179 - 2MOL1 Cl 816 4.631 4.612 0.205 - 2MOL1 H 817 4.822 4.747 0.234 - 2MOL1 Cl 818 0.904 1.679 0.535 - 2MOL1 C 819 0.905 1.527 0.626 - 2MOL1 Cl 820 0.804 1.540 0.771 - 2MOL1 Cl 821 0.850 1.393 0.524 - 2MOL1 H 822 1.008 1.506 0.657 - 2MOL1 Cl 823 2.578 0.190 3.587 - 2MOL1 C 824 2.459 0.319 3.562 - 2MOL1 Cl 825 2.492 0.406 3.411 - 2MOL1 Cl 826 2.295 0.252 3.561 - 2MOL1 H 827 2.466 0.390 3.645 - 2MOL1 Cl 828 0.550 1.680 3.213 - 2MOL1 C 829 0.508 1.542 3.316 - 2MOL1 Cl 830 0.492 1.593 3.485 - 2MOL1 Cl 831 0.358 1.467 3.259 - 2MOL1 H 832 0.588 1.469 3.310 - 2MOL1 Cl 833 0.201 4.501 4.907 - 2MOL1 C 834 0.327 4.430 5.009 - 2MOL1 Cl 835 0.338 4.515 5.164 - 2MOL1 Cl 836 0.296 4.257 5.035 - 2MOL1 H 837 0.423 4.440 4.957 - 2MOL1 Cl 838 4.182 1.562 2.238 - 2MOL1 C 839 4.300 1.432 2.216 - 2MOL1 Cl 840 4.227 1.298 2.125 - 2MOL1 Cl 841 4.444 1.491 2.133 - 2MOL1 H 842 4.329 1.394 2.315 - 2MOL1 Cl 843 1.342 0.584 1.760 - 2MOL1 C 844 1.493 0.670 1.791 - 2MOL1 Cl 845 1.469 0.799 1.910 - 2MOL1 Cl 846 1.619 0.558 1.846 - 2MOL1 H 847 1.527 0.715 1.697 - 2MOL1 Cl 848 1.946 1.887 3.529 - 2MOL1 C 849 2.113 1.841 3.567 - 2MOL1 Cl 850 2.145 1.860 3.740 - 2MOL1 Cl 851 2.144 1.674 3.516 - 2MOL1 H 852 2.180 1.907 3.512 - 2MOL1 Cl 853 2.768 3.479 3.825 - 2MOL1 C 854 2.602 3.540 3.810 - 2MOL1 Cl 855 2.490 3.436 3.899 - 2MOL1 Cl 856 2.592 3.707 3.869 - 2MOL1 H 857 2.575 3.539 3.705 - 2MOL1 Cl 858 0.850 1.245 3.733 - 2MOL1 C 859 0.871 1.419 3.704 - 2MOL1 Cl 860 0.726 1.508 3.752 - 2MOL1 Cl 861 1.013 1.480 3.791 - 2MOL1 H 862 0.887 1.434 3.597 - 2MOL1 Cl 863 0.869 4.415 2.080 - 2MOL1 C 864 0.789 4.433 1.923 - 2MOL1 Cl 865 0.787 4.278 1.836 - 2MOL1 Cl 866 0.625 4.495 1.943 - 2MOL1 H 867 0.846 4.505 1.863 - 2MOL1 Cl 868 3.726 4.265 2.744 - 2MOL1 C 869 3.731 4.171 2.594 - 2MOL1 Cl 870 3.898 4.130 2.552 - 2MOL1 Cl 871 3.633 4.024 2.610 - 2MOL1 H 872 3.689 4.232 2.514 - 2MOL1 Cl 873 0.566 2.585 3.540 - 2MOL1 C 874 0.728 2.524 3.578 - 2MOL1 Cl 875 0.818 2.641 3.675 - 2MOL1 Cl 876 0.717 2.368 3.663 - 2MOL1 H 877 0.781 2.508 3.484 - 2MOL1 Cl 878 1.901 3.850 1.569 - 2MOL1 C 879 1.829 3.876 1.728 - 2MOL1 Cl 880 1.655 3.907 1.714 - 2MOL1 Cl 881 1.859 3.737 1.834 - 2MOL1 H 882 1.876 3.964 1.773 - 2MOL1 Cl 883 1.499 1.705 2.608 - 2MOL1 C 884 1.626 1.583 2.594 - 2MOL1 Cl 885 1.786 1.655 2.620 - 2MOL1 Cl 886 1.598 1.451 2.709 - 2MOL1 H 887 1.623 1.541 2.493 - 2MOL1 Cl 888 3.867 0.064 3.896 - 2MOL1 C 889 3.963 0.116 4.035 - 2MOL1 Cl 890 3.942 0.290 4.064 - 2MOL1 Cl 891 3.919 0.024 4.180 - 2MOL1 H 892 4.068 0.097 4.013 - 2MOL1 Cl 893 0.330 4.516 4.580 - 2MOL1 C 894 0.160 4.564 4.564 - 2MOL1 Cl 895 0.104 4.539 4.398 - 2MOL1 Cl 896 0.059 4.474 4.678 - 2MOL1 H 897 0.152 4.670 4.587 - 2MOL1 Cl 898 1.124 1.628 0.802 - 2MOL1 C 899 1.038 1.760 0.882 - 2MOL1 Cl 900 0.902 1.697 0.977 - 2MOL1 Cl 901 1.148 1.854 0.984 - 2MOL1 H 902 0.997 1.826 0.805 - 2MOL1 Cl 903 2.746 2.992 0.417 - 2MOL1 C 904 2.714 2.826 0.364 - 2MOL1 Cl 905 2.621 2.826 0.214 - 2MOL1 Cl 906 2.866 2.737 0.344 - 2MOL1 H 907 2.655 2.776 0.442 - 2MOL1 Cl 908 3.776 1.334 3.550 - 2MOL1 C 909 3.672 1.371 3.411 - 2MOL1 Cl 910 3.701 1.536 3.354 - 2MOL1 Cl 911 3.701 1.255 3.280 - 2MOL1 H 912 3.568 1.363 3.442 - 2MOL1 Cl 913 3.357 0.308 1.856 - 2MOL1 C 914 3.502 0.333 1.954 - 2MOL1 Cl 915 3.503 0.222 2.092 - 2MOL1 Cl 916 3.648 0.313 1.856 - 2MOL1 H 917 3.500 0.436 1.993 - 2MOL1 Cl 918 4.288 2.644 1.456 - 2MOL1 C 919 4.126 2.684 1.513 - 2MOL1 Cl 920 4.081 2.584 1.652 - 2MOL1 Cl 921 4.116 2.856 1.555 - 2MOL1 H 922 4.055 2.665 1.432 - 2MOL1 Cl 923 2.827 4.201 2.710 - 2MOL1 C 924 2.987 4.272 2.684 - 2MOL1 Cl 925 3.094 4.157 2.601 - 2MOL1 Cl 926 2.974 4.423 2.591 - 2MOL1 H 927 3.031 4.295 2.781 - 2MOL1 Cl 928 4.286 1.238 2.752 - 2MOL1 C 929 4.433 1.140 2.761 - 2MOL1 Cl 930 4.536 1.193 2.895 - 2MOL1 Cl 931 4.392 0.968 2.779 - 2MOL1 H 932 4.488 1.152 2.668 - 2MOL1 Cl 933 0.978 2.164 5.101 - 2MOL1 C 934 1.078 2.103 4.967 - 2MOL1 Cl 935 1.217 2.014 5.030 - 2MOL1 Cl 936 0.982 2.001 4.859 - 2MOL1 H 937 1.115 2.189 4.910 - 2MOL1 Cl 938 2.425 4.597 4.800 - 2MOL1 C 939 2.396 4.588 4.625 - 2MOL1 Cl 940 2.280 4.711 4.575 - 2MOL1 Cl 941 2.548 4.605 4.536 - 2MOL1 H 942 2.354 4.490 4.603 - 2MOL1 Cl 943 2.303 5.294 5.141 - 2MOL1 C 944 2.409 5.154 5.117 - 2MOL1 Cl 945 2.321 5.003 5.145 - 2MOL1 Cl 946 2.479 5.157 4.954 - 2MOL1 H 947 2.491 5.160 5.189 - 2MOL1 Cl 948 2.160 1.398 3.053 - 2MOL1 C 949 1.999 1.329 3.022 - 2MOL1 Cl 950 1.907 1.433 2.912 - 2MOL1 Cl 951 2.013 1.165 2.957 - 2MOL1 H 952 1.946 1.324 3.118 - 2MOL1 Cl 953 1.886 2.065 5.084 - 2MOL1 C 954 1.931 2.220 5.156 - 2MOL1 Cl 955 2.107 2.241 5.157 - 2MOL1 Cl 956 1.853 2.354 5.070 - 2MOL1 H 957 1.896 2.221 5.260 - 2MOL1 Cl 958 2.296 1.719 1.607 - 2MOL1 C 959 2.310 1.890 1.650 - 2MOL1 Cl 960 2.457 1.959 1.580 - 2MOL1 Cl 961 2.167 1.980 1.595 - 2MOL1 H 962 2.316 1.898 1.758 - 2MOL1 Cl 963 2.827 2.792 0.927 - 2MOL1 C 964 2.718 2.657 0.894 - 2MOL1 Cl 965 2.621 2.689 0.749 - 2MOL1 Cl 966 2.809 2.506 0.876 - 2MOL1 H 967 2.649 2.646 0.979 - 2MOL1 Cl 968 2.933 1.860 1.886 - 2MOL1 C 969 3.055 1.886 2.012 - 2MOL1 Cl 970 3.115 1.732 2.074 - 2MOL1 Cl 971 3.189 1.984 1.949 - 2MOL1 H 972 3.008 1.941 2.094 - 2MOL1 Cl 973 4.688 4.784 2.651 - 2MOL1 C 974 4.701 4.644 2.758 - 2MOL1 Cl 975 4.728 4.696 2.925 - 2MOL1 Cl 976 4.556 4.543 2.747 - 2MOL1 H 977 4.787 4.584 2.727 - 2MOL1 Cl 978 3.418 0.459 4.814 - 2MOL1 C 979 3.267 0.454 4.906 - 2MOL1 Cl 980 3.294 0.381 5.065 - 2MOL1 Cl 981 3.198 0.616 4.922 - 2MOL1 H 982 3.195 0.392 4.851 - 2MOL1 Cl 983 3.947 3.822 4.138 - 2MOL1 C 984 3.955 3.999 4.137 - 2MOL1 Cl 985 3.907 4.065 4.294 - 2MOL1 Cl 986 4.118 4.054 4.093 - 2MOL1 H 987 3.885 4.036 4.061 - 2MOL1 Cl 988 2.042 1.560 2.609 - 2MOL1 C 989 2.043 1.384 2.621 - 2MOL1 Cl 990 2.189 1.327 2.703 - 2MOL1 Cl 991 1.898 1.327 2.705 - 2MOL1 H 992 2.042 1.342 2.520 - 2MOL1 Cl 993 2.840 0.458 0.168 - 2MOL1 C 994 2.666 0.484 0.146 - 2MOL1 Cl 995 2.636 0.620 0.036 - 2MOL1 Cl 996 2.589 0.337 0.084 - 2MOL1 H 997 2.622 0.508 0.243 - 2MOL1 Cl 998 2.412 2.827 2.177 - 2MOL1 C 999 2.453 2.930 2.039 - 2MOL1 Cl 1000 2.617 2.895 1.981 - 2MOL1 Cl 1001 2.335 2.909 1.908 - 2MOL1 H 1002 2.450 3.034 2.071 - 2MOL1 Cl 1003 1.107 4.937 1.424 - 2MOL1 C 1004 1.105 4.918 1.600 - 2MOL1 Cl 1005 0.962 4.827 1.651 - 2MOL1 Cl 1006 1.253 4.839 1.656 - 2MOL1 H 1007 1.100 5.018 1.645 - 2MOL1 Cl 1008 4.253 2.147 4.438 - 2MOL1 C 1009 4.241 2.320 4.402 - 2MOL1 Cl 1010 4.098 2.390 4.480 - 2MOL1 Cl 1011 4.387 2.405 4.455 - 2MOL1 H 1012 4.231 2.332 4.294 - 2MOL1 Cl 1013 1.842 5.199 4.998 - 2MOL1 C 1014 1.902 5.075 5.108 - 2MOL1 Cl 1015 2.059 5.013 5.053 - 2MOL1 Cl 1016 1.915 5.139 5.273 - 2MOL1 H 1017 1.831 4.992 5.109 - 2MOL1 Cl 1018 3.556 3.966 0.577 - 2MOL1 C 1019 3.433 3.921 0.696 - 2MOL1 Cl 1020 3.409 4.053 0.812 - 2MOL1 Cl 1021 3.280 3.881 0.615 - 2MOL1 H 1022 3.467 3.833 0.750 - 2MOL1 Cl 1023 4.499 0.933 1.017 - 2MOL1 C 1024 4.659 0.987 1.070 - 2MOL1 Cl 1025 4.668 1.164 1.072 - 2MOL1 Cl 1026 4.698 0.921 1.230 - 2MOL1 H 1027 4.733 0.949 0.999 - 2MOL1 Cl 1028 4.173 1.965 2.052 - 2MOL1 C 1029 4.194 1.835 1.933 - 2MOL1 Cl 1030 4.044 1.741 1.917 - 2MOL1 Cl 1031 4.242 1.902 1.776 - 2MOL1 H 1032 4.273 1.769 1.968 - 2MOL1 Cl 1033 4.041 1.723 0.262 - 2MOL1 C 1034 4.120 1.744 0.105 - 2MOL1 Cl 1035 4.259 1.852 0.120 - 2MOL1 Cl 1036 4.170 1.587 0.040 - 2MOL1 H 1037 4.048 1.788 0.036 - 2MOL1 Cl 1038 4.111 3.237 4.679 - 2MOL1 C 1039 3.988 3.238 4.806 - 2MOL1 Cl 1040 4.064 3.226 4.966 - 2MOL1 Cl 1041 3.889 3.385 4.796 - 2MOL1 H 1042 3.923 3.152 4.792 - 2MOL1 Cl 1043 1.142 0.545 3.687 - 2MOL1 C 1044 1.281 0.519 3.793 - 2MOL1 Cl 1045 1.425 0.479 3.698 - 2MOL1 Cl 1046 1.310 0.662 3.893 - 2MOL1 H 1047 1.259 0.435 3.859 - 2MOL1 Cl 1048 3.499 0.416 1.292 - 2MOL1 C 1049 3.593 0.367 1.434 - 2MOL1 Cl 1050 3.498 0.389 1.582 - 2MOL1 Cl 1051 3.646 0.199 1.418 - 2MOL1 H 1052 3.682 0.431 1.441 - 2MOL1 Cl 1053 1.187 0.313 4.255 - 2MOL1 C 1054 1.173 0.459 4.157 - 2MOL1 Cl 1055 1.044 0.442 4.037 - 2MOL1 Cl 1056 1.145 0.601 4.259 - 2MOL1 H 1057 1.268 0.474 4.103 - 2MOL1 Cl 1058 3.018 5.340 3.637 - 2MOL1 C 1059 3.170 5.250 3.627 - 2MOL1 Cl 1060 3.254 5.286 3.475 - 2MOL1 Cl 1061 3.274 5.286 3.766 - 2MOL1 H 1062 3.146 5.143 3.629 - 2MOL1 Cl 1063 2.168 1.252 4.211 - 2MOL1 C 1064 2.322 1.164 4.219 - 2MOL1 Cl 1065 2.338 1.083 4.376 - 2MOL1 Cl 1066 2.334 1.048 4.086 - 2MOL1 H 1067 2.403 1.237 4.209 - 2MOL1 Cl 1068 3.207 0.663 0.446 - 2MOL1 C 1069 3.343 0.757 0.382 - 2MOL1 Cl 1070 3.459 0.794 0.511 - 2MOL1 Cl 1071 3.423 0.670 0.250 - 2MOL1 H 1072 3.304 0.852 0.343 - 2MOL1 Cl 1073 1.664 1.979 2.674 - 2MOL1 C 1074 1.657 2.155 2.694 - 2MOL1 Cl 1075 1.500 2.217 2.640 - 2MOL1 Cl 1076 1.686 2.200 2.863 - 2MOL1 H 1077 1.735 2.200 2.632 - 2MOL1 Cl 1078 5.090 4.017 4.565 - 2MOL1 C 1079 4.974 4.033 4.698 - 2MOL1 Cl 1080 4.808 4.011 4.639 - 2MOL1 Cl 1081 5.010 3.916 4.826 - 2MOL1 H 1082 4.983 4.133 4.740 - 2MOL1 Cl 1083 0.794 1.059 2.759 - 2MOL1 C 1084 0.872 0.900 2.752 - 2MOL1 Cl 1085 0.795 0.799 2.629 - 2MOL1 Cl 1086 1.045 0.918 2.719 - 2MOL1 H 1087 0.860 0.852 2.849 - 2MOL1 Cl 1088 4.625 0.848 3.690 - 2MOL1 C 1089 4.724 0.993 3.665 - 2MOL1 Cl 1090 4.859 0.958 3.556 - 2MOL1 Cl 1091 4.625 1.126 3.601 - 2MOL1 H 1092 4.764 1.024 3.761 - 2MOL1 Cl 1093 5.078 4.910 0.532 - 2MOL1 C 1094 5.118 4.799 0.664 - 2MOL1 Cl 1095 5.042 4.851 0.815 - 2MOL1 Cl 1096 5.068 4.634 0.623 - 2MOL1 H 1097 5.226 4.799 0.678 - 2MOL1 Cl 1098 0.605 3.497 0.256 - 2MOL1 C 1099 0.714 3.398 0.354 - 2MOL1 Cl 1100 0.754 3.247 0.272 - 2MOL1 Cl 1101 0.862 3.489 0.393 - 2MOL1 H 1102 0.663 3.374 0.448 - 2MOL1 Cl 1103 1.311 2.401 4.850 - 2MOL1 C 1104 1.180 2.483 4.764 - 2MOL1 Cl 1105 1.228 2.648 4.720 - 2MOL1 Cl 1106 1.133 2.391 4.620 - 2MOL1 H 1107 1.093 2.489 4.831 - 2MOL1 Cl 1108 1.460 4.016 0.070 - 2MOL1 C 1109 1.617 4.094 0.096 - 2MOL1 Cl 1110 1.600 4.233 0.205 - 2MOL1 Cl 1111 1.734 3.978 0.162 - 2MOL1 H 1112 1.655 4.130 0.000 - 2MOL1 Cl 1113 0.675 3.160 0.685 - 2MOL1 C 1114 0.776 3.305 0.703 - 2MOL1 Cl 1115 0.679 3.451 0.676 - 2MOL1 Cl 1116 0.851 3.308 0.864 - 2MOL1 H 1117 0.855 3.301 0.628 - 2MOL1 Cl 1118 4.347 1.545 2.491 - 2MOL1 C 1119 4.250 1.632 2.611 - 2MOL1 Cl 1120 4.353 1.700 2.738 - 2MOL1 Cl 1121 4.155 1.760 2.534 - 2MOL1 H 1122 4.180 1.561 2.657 - 2MOL1 Cl 1123 2.007 0.754 4.294 - 2MOL1 C 1124 2.140 0.640 4.320 - 2MOL1 Cl 1125 2.282 0.724 4.384 - 2MOL1 Cl 1126 2.090 0.510 4.430 - 2MOL1 H 1127 2.167 0.596 4.224 - 2MOL1 Cl 1128 0.331 0.402 2.592 - 2MOL1 C 1129 0.349 0.229 2.625 - 2MOL1 Cl 1130 0.357 0.138 2.473 - 2MOL1 Cl 1131 0.493 0.199 2.723 - 2MOL1 H 1132 0.262 0.195 2.681 - 2MOL1 Cl 1133 1.922 4.445 4.542 - 2MOL1 C 1134 1.841 4.586 4.473 - 2MOL1 Cl 1135 1.935 4.652 4.338 - 2MOL1 Cl 1136 1.677 4.545 4.420 - 2MOL1 H 1137 1.834 4.663 4.551 - 2MOL1 Cl 1138 4.162 4.750 1.504 - 2MOL1 C 1139 4.226 4.588 1.474 - 2MOL1 Cl 1140 4.102 4.485 1.400 - 2MOL1 Cl 1141 4.370 4.595 1.371 - 2MOL1 H 1142 4.255 4.544 1.570 - 2MOL1 Cl 1143 0.960 2.760 0.600 - 2MOL1 C 1144 1.117 2.680 0.613 - 2MOL1 Cl 1145 1.217 2.759 0.736 - 2MOL1 Cl 1146 1.097 2.508 0.650 - 2MOL1 H 1147 1.168 2.689 0.517 - 2MOL1 Cl 1148 1.348 0.724 4.187 - 2MOL1 C 1149 1.434 0.842 4.288 - 2MOL1 Cl 1150 1.590 0.884 4.214 - 2MOL1 Cl 1151 1.335 0.987 4.313 - 2MOL1 H 1152 1.453 0.796 4.385 - 2MOL1 Cl 1153 1.736 1.442 0.865 - 2MOL1 C 1154 1.886 1.534 0.889 - 2MOL1 Cl 1155 2.024 1.424 0.906 - 2MOL1 Cl 1156 1.912 1.646 0.755 - 2MOL1 H 1157 1.876 1.592 0.981 - 2MOL1 Cl 1158 1.273 4.516 1.575 - 2MOL1 C 1159 1.246 4.625 1.438 - 2MOL1 Cl 1160 1.081 4.689 1.441 - 2MOL1 Cl 1161 1.364 4.757 1.440 - 2MOL1 H 1162 1.259 4.568 1.346 - 2MOL1 Cl 1163 5.065 2.838 2.465 - 2MOL1 C 1164 5.053 2.748 2.617 - 2MOL1 Cl 1165 5.176 2.804 2.732 - 2MOL1 Cl 1166 4.891 2.764 2.686 - 2MOL1 H 1167 5.072 2.643 2.596 - 2MOL1 Cl 1168 0.804 2.286 0.081 - 2MOL1 C 1169 0.916 2.414 0.132 - 2MOL1 Cl 1170 0.832 2.569 0.146 - 2MOL1 Cl 1171 0.993 2.371 0.286 - 2MOL1 H 1172 0.994 2.424 0.056 - 2MOL1 Cl 1173 3.515 4.865 3.452 - 2MOL1 C 1174 3.649 4.753 3.423 - 2MOL1 Cl 1175 3.601 4.627 3.307 - 2MOL1 Cl 1176 3.792 4.840 3.365 - 2MOL1 H 1177 3.674 4.705 3.518 - 2MOL1 Cl 1178 2.233 0.940 2.497 - 2MOL1 C 1179 2.140 1.042 2.385 - 2MOL1 Cl 1180 2.226 1.194 2.353 - 2MOL1 Cl 1181 2.110 0.955 2.233 - 2MOL1 H 1182 2.044 1.065 2.431 - 2MOL1 Cl 1183 0.815 4.696 4.507 - 2MOL1 C 1184 0.691 4.571 4.492 - 2MOL1 Cl 1185 0.666 4.490 4.648 - 2MOL1 Cl 1186 0.540 4.640 4.432 - 2MOL1 H 1187 0.726 4.496 4.420 - 2MOL1 Cl 1188 2.090 4.704 4.018 - 2MOL1 C 1189 2.040 4.845 3.922 - 2MOL1 Cl 1190 2.060 4.994 4.015 - 2MOL1 Cl 1191 2.132 4.852 3.771 - 2MOL1 H 1192 1.934 4.834 3.897 - 2MOL1 Cl 1193 1.240 0.247 1.488 - 2MOL1 C 1194 1.215 0.318 1.328 - 2MOL1 Cl 1195 1.229 0.194 1.202 - 2MOL1 Cl 1196 1.056 0.397 1.319 - 2MOL1 H 1197 1.292 0.394 1.311 - 2MOL1 Cl 1198 2.641 3.189 1.172 - 2MOL1 C 1199 2.492 3.137 1.091 - 2MOL1 Cl 1200 2.529 3.064 0.934 - 2MOL1 Cl 1201 2.402 3.025 1.193 - 2MOL1 H 1202 2.430 3.226 1.074 - 2MOL1 Cl 1203 0.906 3.566 1.224 - 2MOL1 C 1204 1.010 3.621 1.090 - 2MOL1 Cl 1205 0.973 3.790 1.049 - 2MOL1 Cl 1206 1.181 3.603 1.133 - 2MOL1 H 1207 0.989 3.559 1.003 - 2MOL1 Cl 1208 3.722 2.548 2.171 - 2MOL1 C 1209 3.734 2.423 2.047 - 2MOL1 Cl 1210 3.902 2.406 1.991 - 2MOL1 Cl 1211 3.672 2.269 2.108 - 2MOL1 H 1212 3.673 2.454 1.961 - 2MOL1 Cl 1213 2.656 2.674 1.204 - 2MOL1 C 1214 2.734 2.519 1.239 - 2MOL1 Cl 1215 2.698 2.468 1.405 - 2MOL1 Cl 1216 2.682 2.395 1.124 - 2MOL1 H 1217 2.842 2.531 1.229 - 2MOL1 Cl 1218 2.613 3.593 4.341 - 2MOL1 C 1219 2.754 3.497 4.295 - 2MOL1 Cl 1220 2.708 3.369 4.181 - 2MOL1 Cl 1221 2.879 3.601 4.224 - 2MOL1 H 1222 2.795 3.450 4.385 - 2MOL1 Cl 1223 1.279 2.653 4.119 - 2MOL1 C 1224 1.169 2.789 4.148 - 2MOL1 Cl 1225 1.085 2.771 4.303 - 2MOL1 Cl 1226 1.258 2.943 4.142 - 2MOL1 H 1227 1.094 2.790 4.068 - 2MOL1 Cl 1228 1.419 2.785 3.557 - 2MOL1 C 1229 1.510 2.917 3.482 - 2MOL1 Cl 1230 1.683 2.879 3.478 - 2MOL1 Cl 1231 1.450 2.949 3.319 - 2MOL1 H 1232 1.496 3.007 3.543 - 2MOL1 Cl 1233 3.911 4.765 3.783 - 2MOL1 C 1234 3.780 4.754 3.901 - 2MOL1 Cl 1235 3.841 4.694 4.057 - 2MOL1 Cl 1236 3.701 4.911 3.922 - 2MOL1 H 1237 3.706 4.682 3.864 - 2MOL1 Cl 1238 0.008 3.259 0.468 - 2MOL1 C 1239 0.173 3.211 0.510 - 2MOL1 Cl 1240 0.290 3.303 0.414 - 2MOL1 Cl 1241 0.203 3.234 0.683 - 2MOL1 H 1242 0.185 3.105 0.486 - 2MOL1 Cl 1243 1.563 2.224 4.986 - 2MOL1 C 1244 1.462 2.342 5.073 - 2MOL1 Cl 1245 1.291 2.298 5.061 - 2MOL1 Cl 1246 1.512 2.353 5.243 - 2MOL1 H 1247 1.476 2.439 5.027 - 2MOL1 Cl 1248 0.383 2.065 3.086 - 2MOL1 C 1249 0.281 1.922 3.065 - 2MOL1 Cl 1250 0.146 1.958 2.955 - 2MOL1 Cl 1251 0.376 1.786 3.004 - 2MOL1 H 1252 0.240 1.894 3.162 - 2MOL1 Cl 1253 3.622 0.269 5.123 - 2MOL1 C 1254 3.625 0.227 4.951 - 2MOL1 Cl 1255 3.697 0.067 4.927 - 2MOL1 Cl 1256 3.461 0.233 4.884 - 2MOL1 H 1257 3.686 0.301 4.899 - 2MOL1 Cl 1258 1.659 2.915 2.041 - 2MOL1 C 1259 1.754 2.821 2.158 - 2MOL1 Cl 1260 1.825 2.928 2.281 - 2MOL1 Cl 1261 1.654 2.696 2.234 - 2MOL1 H 1262 1.836 2.772 2.104 - 2MOL1 Cl 1263 4.131 0.473 4.292 - 2MOL1 C 1264 4.201 0.635 4.285 - 2MOL1 Cl 1265 4.174 0.721 4.438 - 2MOL1 Cl 1266 4.374 0.626 4.249 - 2MOL1 H 1267 4.152 0.690 4.205 - 2MOL1 Cl 1268 0.435 3.817 1.525 - 2MOL1 C 1269 0.287 3.834 1.621 - 2MOL1 Cl 1270 0.147 3.773 1.532 - 2MOL1 Cl 1271 0.304 3.750 1.776 - 2MOL1 H 1272 0.271 3.940 1.641 - 2MOL1 Cl 1273 0.355 1.585 1.050 - 2MOL1 C 1274 0.260 1.625 0.906 - 2MOL1 Cl 1275 0.117 1.522 0.894 - 2MOL1 Cl 1276 0.214 1.796 0.909 - 2MOL1 H 1277 0.323 1.608 0.818 - 2MOL1 Cl 1278 3.876 2.485 2.914 - 2MOL1 C 1279 3.717 2.546 2.867 - 2MOL1 Cl 1280 3.719 2.723 2.858 - 2MOL1 Cl 1281 3.666 2.477 2.712 - 2MOL1 H 1282 3.645 2.516 2.943 - 2MOL1 Cl 1283 0.216 4.992 2.786 - 2MOL1 C 1284 0.251 4.818 2.779 - 2MOL1 Cl 1285 0.415 4.790 2.719 - 2MOL1 Cl 1286 0.230 4.744 2.939 - 2MOL1 H 1287 0.180 4.772 2.710 - 2MOL1 Cl 1288 0.657 2.586 2.425 - 2MOL1 C 1289 0.494 2.525 2.396 - 2MOL1 Cl 1290 0.443 2.558 2.230 - 2MOL1 Cl 1291 0.486 2.351 2.430 - 2MOL1 H 1292 0.425 2.576 2.464 - 2MOL1 Cl 1293 0.705 4.118 2.869 - 2MOL1 C 1294 0.575 4.000 2.853 - 2MOL1 Cl 1295 0.443 4.065 2.753 - 2MOL1 Cl 1296 0.636 3.848 2.784 - 2MOL1 H 1297 0.535 3.978 2.952 - 2MOL1 Cl 1298 2.311 0.553 3.945 - 2MOL1 C 1299 2.384 0.684 4.040 - 2MOL1 Cl 1300 2.277 0.825 4.043 - 2MOL1 Cl 1301 2.418 0.629 4.205 - 2MOL1 H 1302 2.478 0.712 3.993 - 2MOL1 Cl 1303 1.961 1.803 2.211 - 2MOL1 C 1304 1.853 1.943 2.207 - 2MOL1 Cl 1305 1.916 2.068 2.099 - 2MOL1 Cl 1306 1.690 1.894 2.157 - 2MOL1 H 1307 1.846 1.985 2.308 - 2MOL1 Cl 1308 1.026 3.281 2.167 - 2MOL1 C 1309 0.913 3.246 2.298 - 2MOL1 Cl 1310 0.858 3.078 2.290 - 2MOL1 Cl 1311 0.988 3.279 2.456 - 2MOL1 H 1312 0.826 3.312 2.288 - 2MOL1 Cl 1313 4.595 3.785 3.030 - 2MOL1 C 1314 4.703 3.718 3.152 - 2MOL1 Cl 1315 4.747 3.551 3.112 - 2MOL1 Cl 1316 4.849 3.818 3.168 - 2MOL1 H 1317 4.651 3.718 3.248 - 2MOL1 Cl 1318 4.319 1.174 4.437 - 2MOL1 C 1319 4.287 1.027 4.530 - 2MOL1 Cl 1320 4.334 1.048 4.699 - 2MOL1 Cl 1321 4.116 0.982 4.517 - 2MOL1 H 1322 4.347 0.946 4.487 - 2MOL1 Cl 1323 0.288 3.248 4.574 - 2MOL1 C 1324 0.183 3.139 4.666 - 2MOL1 Cl 1325 0.177 3.187 4.836 - 2MOL1 Cl 1326 0.020 3.136 4.596 - 2MOL1 H 1327 0.224 3.038 4.660 - 2MOL1 Cl 1328 1.200 2.058 0.361 - 2MOL1 C 1329 1.044 1.978 0.336 - 2MOL1 Cl 1330 0.942 2.074 0.228 - 2MOL1 Cl 1331 1.067 1.815 0.272 - 2MOL1 H 1332 0.994 1.971 0.433 - 2MOL1 Cl 1333 2.081 2.222 1.843 - 2MOL1 C 1334 1.935 2.139 1.789 - 2MOL1 Cl 1335 1.846 2.238 1.672 - 2MOL1 Cl 1336 1.975 1.981 1.719 - 2MOL1 H 1337 1.871 2.122 1.876 - 2MOL1 Cl 1338 2.664 4.355 3.919 - 2MOL1 C 1339 2.541 4.480 3.892 - 2MOL1 Cl 1340 2.583 4.580 3.752 - 2MOL1 Cl 1341 2.382 4.406 3.870 - 2MOL1 H 1342 2.538 4.544 3.980 - 2MOL1 Cl 1343 3.147 0.477 1.672 - 2MOL1 C 1344 3.228 0.570 1.799 - 2MOL1 Cl 1345 3.403 0.571 1.773 - 2MOL1 Cl 1346 3.165 0.736 1.804 - 2MOL1 H 1347 3.208 0.523 1.895 - 2MOL1 Cl 1348 2.291 4.715 4.941 - 2MOL1 C 1349 2.425 4.820 4.894 - 2MOL1 Cl 1350 2.580 4.744 4.934 - 2MOL1 Cl 1351 2.417 4.858 4.721 - 2MOL1 H 1352 2.417 4.913 4.950 - 2MOL1 Cl 1353 2.540 1.792 3.346 - 2MOL1 C 1354 2.637 1.905 3.442 - 2MOL1 Cl 1355 2.798 1.839 3.472 - 2MOL1 Cl 1356 2.648 2.062 3.361 - 2MOL1 H 1357 2.587 1.919 3.538 - 2MOL1 Cl 1358 0.787 1.764 4.833 - 2MOL1 C 1359 0.856 1.818 4.987 - 2MOL1 Cl 1360 1.033 1.811 4.982 - 2MOL1 Cl 1361 0.801 1.982 5.025 - 2MOL1 H 1362 0.821 1.751 5.066 - 2MOL1 Cl 1363 3.008 1.172 3.025 - 2MOL1 C 1364 3.156 1.157 3.121 - 2MOL1 Cl 1365 3.249 1.309 3.117 - 2MOL1 Cl 1366 3.118 1.113 3.288 - 2MOL1 H 1367 3.218 1.078 3.078 - 2MOL1 Cl 1368 3.655 0.894 1.502 - 2MOL1 C 1369 3.715 0.810 1.645 - 2MOL1 Cl 1370 3.702 0.913 1.789 - 2MOL1 Cl 1371 3.627 0.658 1.670 - 2MOL1 H 1372 3.821 0.786 1.630 - 2MOL1 Cl 1373 0.330 0.495 0.627 - 2MOL1 C 1374 0.427 0.352 0.665 - 2MOL1 Cl 1375 0.341 0.204 0.620 - 2MOL1 Cl 1376 0.584 0.359 0.583 - 2MOL1 H 1377 0.445 0.350 0.773 - 2MOL1 Cl 1378 0.860 3.657 3.744 - 2MOL1 C 1379 0.854 3.834 3.749 - 2MOL1 Cl 1380 0.994 3.904 3.666 - 2MOL1 Cl 1381 0.703 3.893 3.677 - 2MOL1 H 1382 0.857 3.866 3.853 - 2MOL1 Cl 1383 5.235 4.065 4.395 - 2MOL1 C 1384 5.193 4.234 4.430 - 2MOL1 Cl 1385 5.100 4.245 4.581 - 2MOL1 Cl 1386 5.340 4.333 4.441 - 2MOL1 H 1387 5.132 4.272 4.349 - 2MOL1 Cl 1388 3.622 1.724 1.013 - 2MOL1 C 1389 3.760 1.811 0.944 - 2MOL1 Cl 1390 3.859 1.701 0.846 - 2MOL1 Cl 1391 3.706 1.949 0.848 - 2MOL1 H 1392 3.822 1.848 1.026 - 2MOL1 Cl 1393 3.417 4.732 3.729 - 2MOL1 C 1394 3.450 4.568 3.786 - 2MOL1 Cl 1395 3.604 4.509 3.721 - 2MOL1 Cl 1396 3.452 4.563 3.963 - 2MOL1 H 1397 3.370 4.502 3.751 - 2MOL1 Cl 1398 1.798 4.636 3.103 - 2MOL1 C 1399 1.703 4.714 3.230 - 2MOL1 Cl 1400 1.685 4.887 3.197 - 2MOL1 Cl 1401 1.545 4.636 3.246 - 2MOL1 H 1402 1.757 4.703 3.325 - 2MOL1 Cl 1403 2.708 0.494 2.490 - 2MOL1 C 1404 2.629 0.563 2.632 - 2MOL1 Cl 1405 2.748 0.611 2.754 - 2MOL1 Cl 1406 2.527 0.701 2.586 - 2MOL1 H 1407 2.564 0.486 2.676 - 2MOL1 Cl 1408 3.289 2.132 4.401 - 2MOL1 C 1409 3.316 2.143 4.227 - 2MOL1 Cl 1410 3.459 2.243 4.192 - 2MOL1 Cl 1411 3.335 1.981 4.157 - 2MOL1 H 1412 3.229 2.190 4.181 - 2MOL1 Cl 1413 3.140 2.383 0.610 - 2MOL1 C 1414 2.968 2.391 0.565 - 2MOL1 Cl 1415 2.886 2.241 0.609 - 2MOL1 Cl 1416 2.890 2.530 0.643 - 2MOL1 H 1417 2.962 2.404 0.457 - 2MOL1 Cl 1418 1.496 0.449 4.965 - 2MOL1 C 1419 1.620 0.573 4.942 - 2MOL1 Cl 1420 1.718 0.591 5.088 - 2MOL1 Cl 1421 1.722 0.533 4.802 - 2MOL1 H 1422 1.570 0.668 4.922 - 2MOL1 Cl 1423 0.881 1.636 1.802 - 2MOL1 C 1424 0.783 1.629 1.655 - 2MOL1 Cl 1425 0.623 1.561 1.690 - 2MOL1 Cl 1426 0.767 1.790 1.582 - 2MOL1 H 1427 0.833 1.563 1.583 - 2MOL1 Cl 1428 5.069 3.248 0.202 - 2MOL1 C 1429 5.006 3.130 0.318 - 2MOL1 Cl 1430 4.916 3.210 0.447 - 2MOL1 Cl 1431 4.904 3.011 0.235 - 2MOL1 H 1432 5.091 3.077 0.363 - 2MOL1 Cl 1433 0.704 1.709 3.850 - 2MOL1 C 1434 0.658 1.711 4.021 - 2MOL1 Cl 1435 0.560 1.569 4.060 - 2MOL1 Cl 1436 0.803 1.717 4.124 - 2MOL1 H 1437 0.599 1.800 4.040 - 2MOL1 Cl 1438 0.783 0.752 0.610 - 2MOL1 C 1439 0.737 0.589 0.558 - 2MOL1 Cl 1440 0.601 0.597 0.445 - 2MOL1 Cl 1441 0.875 0.507 0.483 - 2MOL1 H 1442 0.706 0.532 0.645 - 2MOL1 Cl 1443 3.644 5.054 4.979 - 2MOL1 C 1444 3.530 4.930 4.924 - 2MOL1 Cl 1445 3.497 4.949 4.751 - 2MOL1 Cl 1446 3.592 4.768 4.959 - 2MOL1 H 1447 3.436 4.944 4.978 - 2MOL1 Cl 1448 3.117 4.107 3.577 - 2MOL1 C 1449 3.112 3.934 3.614 - 2MOL1 Cl 1450 3.015 3.903 3.759 - 2MOL1 Cl 1451 3.049 3.843 3.476 - 2MOL1 H 1452 3.214 3.900 3.633 - 2MOL1 Cl 1453 2.765 4.191 3.231 - 2MOL1 C 1454 2.853 4.336 3.285 - 2MOL1 Cl 1455 2.777 4.405 3.429 - 2MOL1 Cl 1456 3.023 4.297 3.317 - 2MOL1 H 1457 2.849 4.410 3.205 - 2MOL1 Cl 1458 3.394 1.447 2.779 - 2MOL1 C 1459 3.526 1.341 2.729 - 2MOL1 Cl 1460 3.536 1.200 2.835 - 2MOL1 Cl 1461 3.505 1.290 2.560 - 2MOL1 H 1462 3.620 1.396 2.736 - 2MOL1 Cl 1463 4.397 2.098 5.165 - 2MOL1 C 1464 4.571 2.074 5.140 - 2MOL1 Cl 1465 4.656 2.229 5.140 - 2MOL1 Cl 1466 4.637 1.967 5.264 - 2MOL1 H 1467 4.585 2.027 5.042 - 2MOL1 Cl 1468 3.342 2.215 0.813 - 2MOL1 C 1469 3.171 2.173 0.804 - 2MOL1 Cl 1470 3.133 2.039 0.913 - 2MOL1 Cl 1471 3.070 2.314 0.842 - 2MOL1 H 1472 3.148 2.142 0.702 - 2MOL1 Cl 1473 4.632 4.982 1.703 - 2MOL1 C 1474 4.584 4.840 1.609 - 2MOL1 Cl 1475 4.463 4.884 1.488 - 2MOL1 Cl 1476 4.725 4.765 1.532 - 2MOL1 H 1477 4.540 4.767 1.677 - 2MOL1 Cl 1478 4.539 0.779 3.383 - 2MOL1 C 1479 4.637 0.735 3.242 - 2MOL1 Cl 1480 4.790 0.662 3.293 - 2MOL1 Cl 1481 4.548 0.626 3.135 - 2MOL1 H 1482 4.660 0.827 3.187 - 2MOL1 Cl 1483 3.636 2.071 0.502 - 2MOL1 C 1484 3.552 2.214 0.439 - 2MOL1 Cl 1485 3.632 2.362 0.493 - 2MOL1 Cl 1486 3.544 2.208 0.262 - 2MOL1 H 1487 3.450 2.214 0.478 - 2MOL1 Cl 1488 1.939 0.167 2.713 - 2MOL1 C 1489 1.762 0.161 2.718 - 2MOL1 Cl 1490 1.708 0.034 2.828 - 2MOL1 Cl 1491 1.696 0.318 2.767 - 2MOL1 H 1492 1.726 0.138 2.618 - 2MOL1 Cl 1493 1.314 4.853 5.129 - 2MOL1 C 1494 1.232 4.706 5.074 - 2MOL1 Cl 1495 1.320 4.562 5.128 - 2MOL1 Cl 1496 1.065 4.703 5.134 - 2MOL1 H 1497 1.229 4.706 4.965 - 2MOL1 Cl 1498 5.116 0.125 4.462 - 2MOL1 C 1499 5.108 0.296 4.508 - 2MOL1 Cl 1500 5.118 0.314 4.684 - 2MOL1 Cl 1501 5.237 0.388 4.428 - 2MOL1 H 1502 5.012 0.336 4.474 - 2MOL1 Cl 1503 4.383 4.734 0.217 - 2MOL1 C 1504 4.349 4.903 0.256 - 2MOL1 Cl 1505 4.221 4.914 0.378 - 2MOL1 Cl 1506 4.496 4.985 0.313 - 2MOL1 H 1507 4.315 4.954 0.166 - 2MOL1 Cl 1508 0.435 2.625 3.898 - 2MOL1 C 1509 0.606 2.595 3.932 - 2MOL1 Cl 1510 0.697 2.747 3.929 - 2MOL1 Cl 1511 0.625 2.514 4.088 - 2MOL1 H 1512 0.646 2.530 3.854 - 2MOL1 Cl 1513 4.007 1.506 1.636 - 2MOL1 C 1514 4.045 1.336 1.664 - 2MOL1 Cl 1515 4.184 1.319 1.772 - 2MOL1 Cl 1516 3.904 1.251 1.730 - 2MOL1 H 1517 4.070 1.290 1.568 - 2MOL1 Cl 1518 1.620 4.837 0.490 - 2MOL1 C 1519 1.534 4.916 0.357 - 2MOL1 Cl 1520 1.609 4.876 0.201 - 2MOL1 Cl 1521 1.363 4.869 0.357 - 2MOL1 H 1522 1.540 5.024 0.371 - 2MOL1 Cl 1523 3.362 1.063 4.135 - 2MOL1 C 1524 3.290 1.121 3.984 - 2MOL1 Cl 1525 3.176 1.002 3.919 - 2MOL1 Cl 1526 3.208 1.277 4.009 - 2MOL1 H 1527 3.370 1.136 3.911 - 2MOL1 Cl 1528 4.496 3.414 3.696 - 2MOL1 C 1529 4.629 3.529 3.717 - 2MOL1 Cl 1530 4.712 3.501 3.871 - 2MOL1 Cl 1531 4.743 3.517 3.582 - 2MOL1 H 1532 4.587 3.630 3.718 - 2MOL1 Cl 1533 1.481 0.988 0.810 - 2MOL1 C 1534 1.548 0.834 0.753 - 2MOL1 Cl 1535 1.419 0.719 0.717 - 2MOL1 Cl 1536 1.651 0.860 0.611 - 2MOL1 H 1537 1.610 0.792 0.833 - 2MOL1 Cl 1538 1.121 2.106 0.981 - 2MOL1 C 1539 1.232 2.039 1.102 - 2MOL1 Cl 1540 1.307 2.169 1.196 - 2MOL1 Cl 1541 1.147 1.926 1.208 - 2MOL1 H 1542 1.311 1.984 1.050 - 2MOL1 Cl 1543 3.556 3.062 2.258 - 2MOL1 C 1544 3.517 3.101 2.426 - 2MOL1 Cl 1545 3.380 3.004 2.482 - 2MOL1 Cl 1546 3.658 3.075 2.530 - 2MOL1 H 1547 3.489 3.207 2.431 - 2MOL1 Cl 1548 3.156 3.662 2.956 - 2MOL1 C 1549 3.250 3.556 2.850 - 2MOL1 Cl 1550 3.147 3.430 2.781 - 2MOL1 Cl 1551 3.329 3.650 2.721 - 2MOL1 H 1552 3.328 3.508 2.910 - 2MOL1 Cl 1553 1.299 1.394 0.224 - 2MOL1 C 1554 1.305 1.291 0.368 - 2MOL1 Cl 1555 1.165 1.321 0.472 - 2MOL1 Cl 1556 1.314 1.120 0.322 - 2MOL1 H 1557 1.396 1.316 0.424 - 2MOL1 Cl 1558 2.944 0.110 0.874 - 2MOL1 C 1559 3.053 0.250 0.867 - 2MOL1 Cl 1560 3.043 0.345 1.016 - 2MOL1 Cl 1561 3.220 0.198 0.837 - 2MOL1 H 1562 3.021 0.313 0.784 - 2MOL1 Cl 1563 1.837 3.522 0.985 - 2MOL1 C 1564 1.923 3.368 1.003 - 2MOL1 Cl 1565 1.968 3.341 1.172 - 2MOL1 Cl 1566 1.824 3.234 0.942 - 2MOL1 H 1567 2.015 3.373 0.943 - 2MOL1 Cl 1568 2.983 3.742 1.832 - 2MOL1 C 1569 2.955 3.792 2.000 - 2MOL1 Cl 1570 3.079 3.723 2.106 - 2MOL1 Cl 1571 2.953 3.968 2.013 - 2MOL1 H 1572 2.858 3.753 2.031 - 2MOL1 Cl 1573 4.677 0.678 4.135 - 2MOL1 C 1574 4.708 0.506 4.107 - 2MOL1 Cl 1575 4.818 0.442 4.230 - 2MOL1 Cl 1576 4.555 0.415 4.106 - 2MOL1 H 1577 4.755 0.494 4.009 - 2MOL1 Cl 1578 4.559 3.011 4.927 - 2MOL1 C 1579 4.654 3.029 4.779 - 2MOL1 Cl 1580 4.742 3.183 4.780 - 2MOL1 Cl 1581 4.767 2.894 4.760 - 2MOL1 H 1582 4.586 3.029 4.694 - 2MOL1 Cl 1583 1.098 4.823 2.455 - 2MOL1 C 1584 1.085 4.663 2.381 - 2MOL1 Cl 1585 1.058 4.677 2.206 - 2MOL1 Cl 1586 1.231 4.567 2.413 - 2MOL1 H 1587 0.999 4.611 2.425 - 2MOL1 Cl 1588 4.964 0.286 0.373 - 2MOL1 C 1589 5.129 0.225 0.352 - 2MOL1 Cl 1590 5.211 0.311 0.221 - 2MOL1 Cl 1591 5.220 0.240 0.504 - 2MOL1 H 1592 5.123 0.119 0.326 - 2MOL1 Cl 1593 4.397 0.037 3.165 - 2MOL1 C 1594 4.444 0.147 3.034 - 2MOL1 Cl 1595 4.605 0.214 3.064 - 2MOL1 Cl 1596 4.439 0.063 2.878 - 2MOL1 H 1597 4.372 0.229 3.031 - 2MOL1 Cl 1598 4.493 0.355 3.698 - 2MOL1 C 1599 4.623 0.464 3.647 - 2MOL1 Cl 1600 4.617 0.493 3.473 - 2MOL1 Cl 1601 4.614 0.617 3.736 - 2MOL1 H 1602 4.719 0.416 3.671 - 2MOL1 Cl 1603 3.665 5.274 4.480 - 2MOL1 C 1604 3.606 5.108 4.461 - 2MOL1 Cl 1605 3.509 5.094 4.313 - 2MOL1 Cl 1606 3.741 4.994 4.457 - 2MOL1 H 1607 3.543 5.084 4.546 - 2MOL1 Cl 1608 1.290 1.789 1.553 - 2MOL1 C 1609 1.420 1.905 1.522 - 2MOL1 Cl 1610 1.374 2.067 1.579 - 2MOL1 Cl 1611 1.570 1.853 1.599 - 2MOL1 H 1612 1.436 1.910 1.414 - 2MOL1 Cl 1613 5.340 0.209 1.614 - 2MOL1 C 1614 5.261 0.235 1.457 - 2MOL1 Cl 1615 5.340 0.138 1.331 - 2MOL1 Cl 1616 5.089 0.196 1.467 - 2MOL1 H 1617 5.271 0.341 1.431 - 2MOL1 Cl 1618 3.381 1.756 2.629 - 2MOL1 C 1619 3.317 1.807 2.787 - 2MOL1 Cl 1620 3.142 1.785 2.793 - 2MOL1 Cl 1621 3.396 1.716 2.917 - 2MOL1 H 1622 3.340 1.913 2.800 - 2MOL1 Cl 1623 3.746 0.323 0.577 - 2MOL1 C 1624 3.616 0.425 0.514 - 2MOL1 Cl 1625 3.461 0.341 0.523 - 2MOL1 Cl 1626 3.609 0.578 0.603 - 2MOL1 H 1627 3.638 0.448 0.409 - 2MOL1 Cl 1628 0.559 1.315 2.011 - 2MOL1 C 1629 0.679 1.445 2.023 - 2MOL1 Cl 1630 0.643 1.552 2.159 - 2MOL1 Cl 1631 0.842 1.377 2.039 - 2MOL1 H 1632 0.675 1.503 1.931 - 2MOL1 Cl 1633 2.876 3.732 1.277 - 2MOL1 C 1634 2.758 3.824 1.372 - 2MOL1 Cl 1635 2.615 3.860 1.275 - 2MOL1 Cl 1636 2.713 3.735 1.519 - 2MOL1 H 1637 2.804 3.918 1.402 - 2MOL1 Cl 1638 2.555 2.535 4.566 - 2MOL1 C 1639 2.459 2.581 4.425 - 2MOL1 Cl 1640 2.317 2.475 4.410 - 2MOL1 Cl 1641 2.409 2.750 4.435 - 2MOL1 H 1642 2.521 2.568 4.336 - 2MOL1 Cl 1643 0.780 2.419 0.834 - 2MOL1 C 1644 0.617 2.357 0.863 - 2MOL1 Cl 1645 0.622 2.220 0.975 - 2MOL1 Cl 1646 0.512 2.485 0.926 - 2MOL1 H 1647 0.576 2.322 0.768 - 2MOL1 Cl 1648 2.480 0.671 1.711 - 2MOL1 C 1649 2.560 0.535 1.632 - 2MOL1 Cl 1650 2.550 0.550 1.455 - 2MOL1 Cl 1651 2.729 0.523 1.683 - 2MOL1 H 1652 2.509 0.443 1.661 - 2MOL1 Cl 1653 2.546 3.466 0.215 - 2MOL1 C 1654 2.447 3.586 0.130 - 2MOL1 Cl 1655 2.318 3.646 0.236 - 2MOL1 Cl 1656 2.547 3.719 0.071 - 2MOL1 H 1657 2.400 3.537 0.044 - 2MOL1 Cl 1658 0.315 3.522 4.999 - 2MOL1 C 1659 0.155 3.453 4.972 - 2MOL1 Cl 1660 0.112 3.459 4.800 - 2MOL1 Cl 1661 0.148 3.286 5.032 - 2MOL1 H 1662 0.082 3.512 5.028 - 2MOL1 Cl 1663 3.937 2.050 1.619 - 2MOL1 C 1664 3.900 1.927 1.741 - 2MOL1 Cl 1665 3.972 1.970 1.897 - 2MOL1 Cl 1666 3.725 1.906 1.757 - 2MOL1 H 1667 3.943 1.832 1.708 - 2MOL1 Cl 1668 2.124 2.893 2.785 - 2MOL1 C 1669 2.268 2.807 2.731 - 2MOL1 Cl 1670 2.267 2.788 2.554 - 2MOL1 Cl 1671 2.415 2.892 2.783 - 2MOL1 H 1672 2.269 2.707 2.776 - 2MOL1 Cl 1673 4.502 2.889 0.570 - 2MOL1 C 1674 4.525 2.895 0.745 - 2MOL1 Cl 1675 4.614 2.752 0.801 - 2MOL1 Cl 1676 4.610 3.044 0.792 - 2MOL1 H 1677 4.427 2.895 0.793 - 2MOL1 Cl 1678 5.181 4.449 1.798 - 2MOL1 C 1679 5.112 4.291 1.758 - 2MOL1 Cl 1680 5.219 4.160 1.813 - 2MOL1 Cl 1681 4.951 4.273 1.830 - 2MOL1 H 1682 5.102 4.284 1.650 - 2MOL1 Cl 1683 3.222 1.909 3.813 - 2MOL1 C 1684 3.259 1.742 3.858 - 2MOL1 Cl 1685 3.378 1.737 3.989 - 2MOL1 Cl 1686 3.111 1.657 3.906 - 2MOL1 H 1687 3.301 1.691 3.771 - 2MOL1 Cl 1688 0.899 3.847 2.276 - 2MOL1 C 1689 0.963 3.779 2.426 - 2MOL1 Cl 1690 0.863 3.826 2.564 - 2MOL1 Cl 1691 0.974 3.602 2.414 - 2MOL1 H 1692 1.064 3.818 2.441 - 2MOL1 Cl 1693 2.862 4.142 2.242 - 2MOL1 C 1694 3.031 4.109 2.284 - 2MOL1 Cl 1695 3.094 4.233 2.393 - 2MOL1 Cl 1696 3.046 3.948 2.357 - 2MOL1 H 1697 3.090 4.110 2.192 - 2MOL1 Cl 1698 1.377 3.136 2.536 - 2MOL1 C 1699 1.345 3.028 2.399 - 2MOL1 Cl 1700 1.336 3.120 2.248 - 2MOL1 Cl 1701 1.470 2.903 2.388 - 2MOL1 H 1702 1.249 2.979 2.415 - 2MOL1 Cl 1703 4.529 0.023 5.229 - 2MOL1 C 1704 4.597 0.175 5.169 - 2MOL1 Cl 1705 4.716 0.239 5.283 - 2MOL1 Cl 1706 4.669 0.152 5.009 - 2MOL1 H 1707 4.515 0.247 5.160 - 2MOL1 Cl 1708 4.067 4.796 2.374 - 2MOL1 C 1709 4.078 4.968 2.413 - 2MOL1 Cl 1710 3.987 5.005 2.560 - 2MOL1 Cl 1711 4.247 5.018 2.430 - 2MOL1 H 1712 4.034 5.025 2.330 - 2MOL1 Cl 1713 1.347 5.077 2.972 - 2MOL1 C 1714 1.440 5.055 3.121 - 2MOL1 Cl 1715 1.408 5.187 3.235 - 2MOL1 Cl 1716 1.403 4.899 3.195 - 2MOL1 H 1717 1.547 5.057 3.095 - 2MOL1 Cl 1718 3.571 4.913 3.684 - 2MOL1 C 1719 3.437 4.995 3.766 - 2MOL1 Cl 1720 3.282 4.920 3.723 - 2MOL1 Cl 1721 3.460 4.993 3.941 - 2MOL1 H 1722 3.435 5.099 3.732 - 2MOL1 Cl 1723 3.661 2.363 4.816 - 2MOL1 C 1724 3.640 2.193 4.861 - 2MOL1 Cl 1725 3.754 2.148 4.989 - 2MOL1 Cl 1726 3.473 2.163 4.913 - 2MOL1 H 1727 3.660 2.131 4.774 - 2MOL1 Cl 1728 4.676 4.110 2.615 - 2MOL1 C 1729 4.839 4.164 2.571 - 2MOL1 Cl 1730 4.896 4.081 2.426 - 2MOL1 Cl 1731 4.842 4.340 2.548 - 2MOL1 H 1732 4.906 4.140 2.654 - 2MOL1 Cl 1733 4.933 3.118 2.354 - 2MOL1 C 1734 5.066 3.162 2.462 - 2MOL1 Cl 1735 5.191 3.251 2.374 - 2MOL1 Cl 1736 5.006 3.258 2.598 - 2MOL1 H 1737 5.110 3.070 2.501 - 2MOL1 Cl 1738 1.457 2.231 0.739 - 2MOL1 C 1739 1.425 2.315 0.892 - 2MOL1 Cl 1740 1.256 2.367 0.900 - 2MOL1 Cl 1741 1.465 2.211 1.030 - 2MOL1 H 1742 1.489 2.404 0.896 - 2MOL1 Cl 1743 1.164 2.126 4.011 - 2MOL1 C 1744 1.126 1.962 4.065 - 2MOL1 Cl 1745 1.236 1.912 4.195 - 2MOL1 Cl 1746 0.957 1.951 4.118 - 2MOL1 H 1747 1.140 1.894 3.981 - 2MOL1 Cl 1748 4.110 3.756 1.237 - 2MOL1 C 1749 4.100 3.582 1.268 - 2MOL1 Cl 1750 4.227 3.531 1.381 - 2MOL1 Cl 1751 3.940 3.539 1.331 - 2MOL1 H 1752 4.114 3.529 1.173 - 2MOL1 Cl 1753 0.242 5.188 2.307 - 2MOL1 C 1754 0.257 5.174 2.131 - 2MOL1 Cl 1755 0.402 5.083 2.087 - 2MOL1 Cl 1756 0.112 5.099 2.062 - 2MOL1 H 1757 0.266 5.275 2.090 - 2MOL1 Cl 1758 1.342 2.368 1.734 - 2MOL1 C 1759 1.326 2.544 1.744 - 2MOL1 Cl 1760 1.250 2.591 1.898 - 2MOL1 Cl 1761 1.483 2.623 1.726 - 2MOL1 H 1762 1.261 2.577 1.663 - 2MOL1 Cl 1763 1.007 2.299 4.182 - 2MOL1 C 1764 0.848 2.353 4.126 - 2MOL1 Cl 1765 0.849 2.527 4.095 - 2MOL1 Cl 1766 0.799 2.264 3.981 - 2MOL1 H 1767 0.775 2.333 4.206 - 2MOL1 Cl 1768 1.254 0.924 5.265 - 2MOL1 C 1769 1.095 0.912 5.188 - 2MOL1 Cl 1770 1.092 1.004 5.037 - 2MOL1 Cl 1771 1.053 0.742 5.158 - 2MOL1 H 1772 1.021 0.954 5.256 - 2MOL1 Cl 1773 3.500 2.986 0.921 - 2MOL1 C 1774 3.655 2.941 0.994 - 2MOL1 Cl 1775 3.684 3.036 1.140 - 2MOL1 Cl 1776 3.658 2.768 1.031 - 2MOL1 H 1777 3.734 2.963 0.922 - 2MOL1 Cl 1778 3.751 4.844 2.976 - 2MOL1 C 1779 3.677 5.002 3.006 - 2MOL1 Cl 1780 3.507 4.983 3.051 - 2MOL1 Cl 1781 3.766 5.089 3.132 - 2MOL1 H 1782 3.682 5.060 2.914 - 2MOL1 Cl 1783 4.451 3.215 5.172 - 2MOL1 C 1784 4.626 3.197 5.158 - 2MOL1 Cl 1785 4.708 3.283 5.290 - 2MOL1 Cl 1786 4.672 3.026 5.159 - 2MOL1 H 1787 4.658 3.241 5.063 - 2MOL1 Cl 1788 4.611 2.767 2.940 - 2MOL1 C 1789 4.452 2.832 2.981 - 2MOL1 Cl 1790 4.442 3.004 2.941 - 2MOL1 Cl 1791 4.324 2.742 2.899 - 2MOL1 H 1792 4.437 2.821 3.089 - 2MOL1 Cl 1793 2.519 4.380 3.633 - 2MOL1 C 1794 2.367 4.446 3.572 - 2MOL1 Cl 1795 2.398 4.575 3.455 - 2MOL1 Cl 1796 2.268 4.318 3.499 - 2MOL1 H 1797 2.311 4.489 3.656 - 2MOL1 Cl 1798 3.600 2.233 0.792 - 2MOL1 C 1799 3.577 2.288 0.959 - 2MOL1 Cl 1800 3.454 2.416 0.966 - 2MOL1 Cl 1801 3.531 2.152 1.063 - 2MOL1 H 1802 3.671 2.329 0.995 - 2MOL1 Cl 1803 2.139 2.001 2.601 - 2MOL1 C 1804 2.274 2.116 2.598 - 2MOL1 Cl 1805 2.238 2.258 2.697 - 2MOL1 Cl 1806 2.423 2.037 2.653 - 2MOL1 H 1807 2.289 2.148 2.495 - 2MOL1 Cl 1808 2.982 2.843 3.336 - 2MOL1 C 1809 2.939 2.932 3.483 - 2MOL1 Cl 1810 3.045 2.887 3.617 - 2MOL1 Cl 1811 2.946 3.107 3.454 - 2MOL1 H 1812 2.836 2.906 3.510 - 2MOL1 Cl 1813 5.150 2.005 1.685 - 2MOL1 C 1814 5.006 1.903 1.694 - 2MOL1 Cl 1815 4.871 1.993 1.767 - 2MOL1 Cl 1816 4.961 1.844 1.534 - 2MOL1 H 1817 5.028 1.817 1.758 - 2MOL1 Cl 1818 1.523 1.373 3.480 - 2MOL1 C 1819 1.660 1.368 3.591 - 2MOL1 Cl 1820 1.732 1.530 3.609 - 2MOL1 Cl 1821 1.610 1.305 3.749 - 2MOL1 H 1822 1.736 1.302 3.550 - 2MOL1 Cl 1823 3.490 4.024 2.246 - 2MOL1 C 1824 3.441 4.194 2.236 - 2MOL1 Cl 1825 3.354 4.225 2.085 - 2MOL1 Cl 1826 3.343 4.239 2.376 - 2MOL1 H 1827 3.532 4.256 2.236 - 2MOL1 Cl 1828 1.915 3.513 0.509 - 2MOL1 C 1829 2.075 3.584 0.485 - 2MOL1 Cl 1830 2.196 3.458 0.456 - 2MOL1 Cl 1831 2.073 3.699 0.350 - 2MOL1 H 1832 2.103 3.638 0.575 - 2MOL1 Cl 1833 4.551 2.260 3.129 - 2MOL1 C 1834 4.618 2.158 3.258 - 2MOL1 Cl 1835 4.594 2.233 3.416 - 2MOL1 Cl 1836 4.545 1.996 3.254 - 2MOL1 H 1837 4.725 2.147 3.241 - 2MOL1 Cl 1838 2.598 3.995 1.454 - 2MOL1 C 1839 2.450 3.910 1.499 - 2MOL1 Cl 1840 2.319 3.949 1.386 - 2MOL1 Cl 1841 2.477 3.735 1.504 - 2MOL1 H 1842 2.420 3.943 1.599 - 2MOL1 Cl 1843 0.920 5.009 4.705 - 2MOL1 C 1844 1.077 4.937 4.741 - 2MOL1 Cl 1845 1.145 5.006 4.889 - 2MOL1 Cl 1846 1.064 4.760 4.754 - 2MOL1 H 1847 1.145 4.960 4.658 - 2MOL1 Cl 1848 3.921 3.256 3.698 - 2MOL1 C 1849 3.748 3.223 3.715 - 2MOL1 Cl 1850 3.655 3.373 3.716 - 2MOL1 Cl 1851 3.692 3.116 3.585 - 2MOL1 H 1852 3.732 3.172 3.810 - 2MOL1 Cl 1853 3.883 3.740 1.146 - 2MOL1 C 1854 3.751 3.802 1.247 - 2MOL1 Cl 1855 3.736 3.706 1.395 - 2MOL1 Cl 1856 3.778 3.973 1.286 - 2MOL1 H 1857 3.658 3.794 1.191 - 2MOL1 Cl 1858 2.460 1.130 3.849 - 2MOL1 C 1859 2.510 1.274 3.940 - 2MOL1 Cl 1860 2.368 1.357 4.008 - 2MOL1 Cl 1861 2.624 1.230 4.068 - 2MOL1 H 1862 2.560 1.343 3.871 - 2MOL1 Cl 1863 2.046 3.498 4.860 - 2MOL1 C 1864 2.133 3.652 4.878 - 2MOL1 Cl 1865 2.180 3.715 4.719 - 2MOL1 Cl 1866 2.034 3.770 4.966 - 2MOL1 H 1867 2.224 3.633 4.935 - 2MOL1 Cl 1868 4.411 3.736 3.236 - 2MOL1 C 1869 4.310 3.858 3.155 - 2MOL1 Cl 1870 4.145 3.856 3.222 - 2MOL1 Cl 1871 4.382 4.019 3.171 - 2MOL1 H 1872 4.304 3.832 3.049 - 2MOL1 Cl 1873 3.010 1.744 4.994 - 2MOL1 C 1874 3.081 1.582 5.008 - 2MOL1 Cl 1875 2.982 1.463 4.922 - 2MOL1 Cl 1876 3.247 1.582 4.945 - 2MOL1 H 1877 3.084 1.555 5.113 - 2MOL1 Cl 1878 2.386 4.066 5.201 - 2MOL1 C 1879 2.546 3.996 5.225 - 2MOL1 Cl 1880 2.642 4.095 5.336 - 2MOL1 Cl 1881 2.533 3.830 5.286 - 2MOL1 H 1882 2.597 3.992 5.128 - 2MOL1 Cl 1883 0.652 0.454 4.179 - 2MOL1 C 1884 0.672 0.619 4.118 - 2MOL1 Cl 1885 0.758 0.618 3.963 - 2MOL1 Cl 1886 0.514 0.698 4.102 - 2MOL1 H 1887 0.731 0.676 4.190 - 2MOL1 Cl 1888 3.684 0.823 2.046 - 2MOL1 C 1889 3.536 0.920 2.055 - 2MOL1 Cl 1890 3.543 1.056 1.943 - 2MOL1 Cl 1891 3.394 0.818 2.021 - 2MOL1 H 1892 3.526 0.959 2.157 - 2MOL1 Cl 1893 2.704 4.414 2.595 - 2MOL1 C 1894 2.721 4.542 2.474 - 2MOL1 Cl 1895 2.731 4.473 2.311 - 2MOL1 Cl 1896 2.587 4.657 2.485 - 2MOL1 H 1897 2.814 4.596 2.494 - 2MOL1 Cl 1898 0.832 1.164 2.093 - 2MOL1 C 1899 0.887 0.997 2.116 - 2MOL1 Cl 1900 0.759 0.882 2.072 - 2MOL1 Cl 1901 1.033 0.966 2.020 - 2MOL1 H 1902 0.912 0.982 2.221 - 2MOL1 Cl 1903 2.264 4.274 3.255 - 2MOL1 C 1904 2.363 4.409 3.198 - 2MOL1 Cl 1905 2.466 4.358 3.063 - 2MOL1 Cl 1906 2.260 4.545 3.150 - 2MOL1 H 1907 2.427 4.442 3.280 - 2MOL1 Cl 1908 4.164 1.748 4.901 - 2MOL1 C 1909 4.245 1.859 4.789 - 2MOL1 Cl 1910 4.394 1.922 4.861 - 2MOL1 Cl 1911 4.279 1.778 4.635 - 2MOL1 H 1912 4.178 1.943 4.770 - 2MOL1 Cl 1913 0.480 0.524 0.183 - 2MOL1 C 1914 0.313 0.471 0.159 - 2MOL1 Cl 1915 0.289 0.309 0.227 - 2MOL1 Cl 1916 0.200 0.587 0.231 - 2MOL1 H 1917 0.294 0.466 0.052 - 2MOL1 Cl 1918 3.766 3.950 5.107 - 2MOL1 C 1919 3.930 3.910 5.163 - 2MOL1 Cl 1920 4.047 4.028 5.103 - 2MOL1 Cl 1921 3.934 3.901 5.340 - 2MOL1 H 1922 3.956 3.812 5.123 - 2MOL1 Cl 1923 1.820 2.490 2.797 - 2MOL1 C 1924 1.948 2.385 2.734 - 2MOL1 Cl 1925 2.097 2.477 2.707 - 2MOL1 Cl 1926 1.977 2.250 2.845 - 2MOL1 H 1927 1.915 2.344 2.638 - 2MOL1 Cl 1928 1.998 4.235 1.502 - 2MOL1 C 1929 2.138 4.163 1.583 - 2MOL1 Cl 1930 2.205 4.276 1.702 - 2MOL1 Cl 1931 2.093 4.010 1.661 - 2MOL1 H 1932 2.214 4.143 1.508 - 2MOL1 Cl 1933 4.277 3.606 1.748 - 2MOL1 C 1934 4.132 3.624 1.847 - 2MOL1 Cl 1935 4.143 3.525 1.993 - 2MOL1 Cl 1936 4.105 3.794 1.889 - 2MOL1 H 1937 4.046 3.590 1.789 - 2MOL1 Cl 1938 2.502 4.659 0.707 - 2MOL1 C 1939 2.630 4.656 0.584 - 2MOL1 Cl 1940 2.561 4.683 0.423 - 2MOL1 Cl 1941 2.754 4.778 0.620 - 2MOL1 H 1942 2.676 4.558 0.586 - 2MOL1 Cl 1943 2.993 2.446 4.652 - 2MOL1 C 1944 2.832 2.390 4.699 - 2MOL1 Cl 1945 2.843 2.265 4.824 - 2MOL1 Cl 1946 2.732 2.525 4.756 - 2MOL1 H 1947 2.783 2.347 4.611 - 2MOL1 Cl 1948 1.381 3.306 2.703 - 2MOL1 C 1949 1.550 3.356 2.691 - 2MOL1 Cl 1950 1.658 3.215 2.691 - 2MOL1 Cl 1951 1.576 3.454 2.546 - 2MOL1 H 1952 1.574 3.417 2.778 - 2MOL1 Cl 1953 0.873 4.203 4.987 - 2MOL1 C 1954 0.704 4.231 4.943 - 2MOL1 Cl 1955 0.686 4.388 4.862 - 2MOL1 Cl 1956 0.643 4.100 4.840 - 2MOL1 H 1957 0.644 4.233 5.035 - 2MOL1 Cl 1958 0.156 2.598 1.742 - 2MOL1 C 1959 0.255 2.453 1.768 - 2MOL1 Cl 1960 0.390 2.489 1.877 - 2MOL1 Cl 1961 0.156 2.321 1.834 - 2MOL1 H 1962 0.295 2.421 1.672 - 2MOL1 Cl 1963 4.366 0.756 4.071 - 2MOL1 C 1964 4.400 0.920 4.129 - 2MOL1 Cl 1965 4.278 0.971 4.246 - 2MOL1 Cl 1966 4.562 0.929 4.200 - 2MOL1 H 1967 4.396 0.988 4.043 - 2MOL1 Cl 1968 4.110 0.993 0.403 - 2MOL1 C 1969 4.009 1.132 0.447 - 2MOL1 Cl 1970 4.040 1.268 0.339 - 2MOL1 Cl 1971 3.838 1.088 0.444 - 2MOL1 H 1972 4.035 1.162 0.549 - 2MOL1 Cl 1973 1.809 1.982 3.826 - 2MOL1 C 1974 1.858 1.816 3.862 - 2MOL1 Cl 1975 1.928 1.805 4.025 - 2MOL1 Cl 1976 1.721 1.705 3.846 - 2MOL1 H 1977 1.935 1.786 3.790 - 2MOL1 Cl 1978 0.114 1.780 1.997 - 2MOL1 C 1979 0.245 1.891 2.043 - 2MOL1 Cl 1980 0.179 2.038 2.116 - 2MOL1 Cl 1981 0.358 1.812 2.154 - 2MOL1 H 1982 0.299 1.919 1.952 - 2MOL1 Cl 1983 1.697 0.499 3.525 - 2MOL1 C 1984 1.643 0.603 3.392 - 2MOL1 Cl 1985 1.645 0.514 3.239 - 2MOL1 Cl 1986 1.481 0.666 3.425 - 2MOL1 H 1987 1.712 0.687 3.384 - 2MOL1 Cl 1988 2.399 4.148 1.307 - 2MOL1 C 1989 2.258 4.213 1.221 - 2MOL1 Cl 1990 2.293 4.375 1.159 - 2MOL1 Cl 1991 2.210 4.105 1.090 - 2MOL1 H 1992 2.175 4.221 1.292 - 2MOL1 Cl 1993 3.518 1.853 4.193 - 2MOL1 C 1994 3.485 1.764 4.342 - 2MOL1 Cl 1995 3.591 1.820 4.473 - 2MOL1 Cl 1996 3.315 1.779 4.388 - 2MOL1 H 1997 3.507 1.658 4.324 - 2MOL1 Cl 1998 2.289 3.896 4.241 - 2MOL1 C 1999 2.220 3.742 4.188 - 2MOL1 Cl 2000 2.272 3.611 4.295 - 2MOL1 Cl 2001 2.043 3.752 4.183 - 2MOL1 H 2002 2.256 3.721 4.087 - 2MOL1 Cl 2003 3.315 0.901 4.947 - 2MOL1 C 2004 3.164 0.991 4.962 - 2MOL1 Cl 2005 3.170 1.140 4.865 - 2MOL1 Cl 2006 3.026 0.891 4.913 - 2MOL1 H 2007 3.151 1.019 5.067 - 2MOL1 Cl 2008 2.915 2.809 2.364 - 2MOL1 C 2009 3.089 2.780 2.367 - 2MOL1 Cl 2010 3.159 2.802 2.206 - 2MOL1 Cl 2011 3.168 2.888 2.483 - 2MOL1 H 2012 3.106 2.677 2.399 - 2MOL1 Cl 2013 4.765 4.403 0.861 - 2MOL1 C 2014 4.736 4.228 0.866 - 2MOL1 Cl 2015 4.871 4.145 0.944 - 2MOL1 Cl 2016 4.584 4.192 0.950 - 2MOL1 H 2017 4.728 4.192 0.763 - 2MOL1 Cl 2018 2.063 3.021 4.475 - 2MOL1 C 2019 2.053 2.848 4.438 - 2MOL1 Cl 2020 2.175 2.757 4.528 - 2MOL1 Cl 2021 1.891 2.786 4.474 - 2MOL1 H 2022 2.072 2.834 4.331 - 2MOL1 Cl 2023 2.631 4.021 4.328 - 2MOL1 C 2024 2.724 4.120 4.442 - 2MOL1 Cl 2025 2.615 4.217 4.542 - 2MOL1 Cl 2026 2.828 4.018 4.542 - 2MOL1 H 2027 2.787 4.188 4.384 - 2MOL1 Cl 2028 4.345 5.229 2.616 - 2MOL1 C 2029 4.498 5.138 2.620 - 2MOL1 Cl 2030 4.624 5.232 2.700 - 2MOL1 Cl 2031 4.475 4.982 2.700 - 2MOL1 H 2032 4.529 5.120 2.516 - 2MOL1 Cl 2033 1.734 3.730 2.363 - 2MOL1 C 2034 1.766 3.703 2.191 - 2MOL1 Cl 2035 1.939 3.677 2.163 - 2MOL1 Cl 2036 1.672 3.565 2.131 - 2MOL1 H 2037 1.735 3.792 2.136 - 2MOL1 Cl 2038 3.504 0.790 0.915 - 2MOL1 C 2039 3.460 0.761 1.084 - 2MOL1 Cl 2040 3.403 0.594 1.105 - 2MOL1 Cl 2041 3.597 0.794 1.191 - 2MOL1 H 2042 3.378 0.828 1.110 - 2MOL1 Cl 2043 0.338 3.904 3.172 - 2MOL1 C 2044 0.361 3.765 3.064 - 2MOL1 Cl 2045 0.235 3.644 3.090 - 2MOL1 Cl 2046 0.363 3.818 2.894 - 2MOL1 H 2047 0.458 3.720 3.086 - 2MOL1 Cl 2048 2.953 2.925 4.837 - 2MOL1 C 2049 2.913 2.755 4.810 - 2MOL1 Cl 2050 2.781 2.740 4.692 - 2MOL1 Cl 2051 3.056 2.665 4.754 - 2MOL1 H 2052 2.880 2.711 4.904 - 2MOL1 Cl 2053 2.282 0.668 0.741 - 2MOL1 C 2054 2.277 0.729 0.575 - 2MOL1 Cl 2055 2.204 0.610 0.467 - 2MOL1 Cl 2056 2.187 0.882 0.569 - 2MOL1 H 2057 2.379 0.748 0.543 - 2MOL1 Cl 2058 2.945 0.137 2.260 - 2MOL1 C 2059 2.919 0.312 2.274 - 2MOL1 Cl 2060 2.747 0.348 2.300 - 2MOL1 Cl 2061 3.017 0.380 2.404 - 2MOL1 H 2062 2.949 0.358 2.180 - 2MOL1 Cl 2063 1.936 3.654 4.640 - 2MOL1 C 2064 1.820 3.526 4.679 - 2MOL1 Cl 2065 1.655 3.577 4.637 - 2MOL1 Cl 2066 1.862 3.376 4.595 - 2MOL1 H 2067 1.824 3.507 4.786 - 2MOL1 Cl 2068 0.627 2.782 0.833 - 2MOL1 C 2069 0.768 2.778 0.726 - 2MOL1 Cl 2070 0.918 2.771 0.821 - 2MOL1 Cl 2071 0.758 2.640 0.615 - 2MOL1 H 2072 0.770 2.870 0.667 - 2MOL1 Cl 2073 2.968 0.266 3.215 - 2MOL1 C 2074 2.988 0.196 3.377 - 2MOL1 Cl 2075 3.055 0.316 3.489 - 2MOL1 Cl 2076 2.834 0.133 3.437 - 2MOL1 H 2077 3.059 0.113 3.370 - 2MOL1 Cl 2078 1.937 3.034 1.101 - 2MOL1 C 2079 2.113 3.021 1.117 - 2MOL1 Cl 2080 2.155 2.902 1.242 - 2MOL1 Cl 2081 2.187 2.978 0.962 - 2MOL1 H 2082 2.152 3.118 1.148 - 2MOL1 Cl 2083 2.987 5.340 4.026 - 2MOL1 C 2084 3.092 5.203 4.065 - 2MOL1 Cl 2085 3.084 5.166 4.238 - 2MOL1 Cl 2086 3.049 5.061 3.968 - 2MOL1 H 2087 3.195 5.231 4.041 - 2MOL1 Cl 2088 2.878 3.211 0.209 - 2MOL1 C 2089 2.991 3.309 0.115 - 2MOL1 Cl 2090 3.082 3.208 0.001 - 2MOL1 Cl 2091 2.905 3.438 0.028 - 2MOL1 H 2092 3.062 3.356 0.184 - 2MOL1 Cl 2093 0.261 0.527 4.353 - 2MOL1 C 2094 0.236 0.465 4.189 - 2MOL1 Cl 2095 0.340 0.551 4.074 - 2MOL1 Cl 2096 0.267 0.291 4.182 - 2MOL1 H 2097 0.132 0.483 4.161 - 2MOL1 Cl 2098 2.528 2.728 3.874 - 2MOL1 C 2099 2.494 2.590 3.979 - 2MOL1 Cl 2100 2.591 2.599 4.127 - 2MOL1 Cl 2101 2.321 2.583 4.018 - 2MOL1 H 2102 2.521 2.499 3.926 - 2MOL1 Cl 2103 0.848 1.357 0.212 - 2MOL1 C 2104 0.723 1.483 0.216 - 2MOL1 Cl 2105 0.619 1.464 0.358 - 2MOL1 Cl 2106 0.797 1.644 0.215 - 2MOL1 H 2107 0.661 1.473 0.127 - 2MOL1 Cl 2108 4.743 3.144 1.902 - 2MOL1 C 2109 4.657 2.995 1.948 - 2MOL1 Cl 2110 4.531 2.957 1.830 - 2MOL1 Cl 2111 4.771 2.860 1.963 - 2MOL1 H 2112 4.610 3.012 2.045 - 2MOL1 Cl 2113 3.233 3.178 0.702 - 2MOL1 C 2114 3.125 3.259 0.587 - 2MOL1 Cl 2115 3.059 3.143 0.471 - 2MOL1 Cl 2116 2.993 3.342 0.673 - 2MOL1 H 2117 3.182 3.334 0.532 - 2MOL1 Cl 2118 2.473 4.776 1.674 - 2MOL1 C 2119 2.531 4.905 1.567 - 2MOL1 Cl 2120 2.701 4.941 1.599 - 2MOL1 Cl 2121 2.508 4.860 1.397 - 2MOL1 H 2122 2.472 4.995 1.587 - 2MOL1 Cl 2123 2.576 4.057 4.696 - 2MOL1 C 2124 2.598 4.068 4.871 - 2MOL1 Cl 2125 2.717 4.192 4.912 - 2MOL1 Cl 2126 2.443 4.102 4.951 - 2MOL1 H 2127 2.634 3.971 4.907 - 2MOL1 Cl 2128 4.048 3.943 2.920 - 2MOL1 C 2129 3.953 4.014 2.790 - 2MOL1 Cl 2130 3.779 3.991 2.820 - 2MOL1 Cl 2131 3.991 4.186 2.771 - 2MOL1 H 2132 3.978 3.962 2.696 - 2MOL1 Cl 2133 2.501 1.584 2.516 - 2MOL1 C 2134 2.329 1.542 2.508 - 2MOL1 Cl 2135 2.234 1.678 2.447 - 2MOL1 Cl 2136 2.305 1.399 2.406 - 2MOL1 H 2137 2.295 1.518 2.609 - 2MOL1 Cl 2138 4.818 2.464 0.772 - 2MOL1 C 2139 4.898 2.378 0.640 - 2MOL1 Cl 2140 4.781 2.285 0.545 - 2MOL1 Cl 2141 4.986 2.491 0.536 - 2MOL1 H 2142 4.971 2.308 0.683 - 2MOL1 Cl 2143 4.264 0.678 3.331 - 2MOL1 C 2144 4.229 0.599 3.176 - 2MOL1 Cl 2145 4.233 0.717 3.044 - 2MOL1 Cl 2146 4.344 0.468 3.146 - 2MOL1 H 2147 4.129 0.556 3.181 - 2MOL1 Cl 2148 4.956 2.178 0.121 - 2MOL1 C 2149 4.866 2.325 0.162 - 2MOL1 Cl 2150 4.733 2.287 0.274 - 2MOL1 Cl 2151 4.974 2.446 0.233 - 2MOL1 H 2152 4.823 2.366 0.071 - 2MOL1 Cl 2153 0.614 3.668 5.293 - 2MOL1 C 2154 0.735 3.545 5.250 - 2MOL1 Cl 2155 0.706 3.395 5.340 - 2MOL1 Cl 2156 0.733 3.514 5.076 - 2MOL1 H 2157 0.833 3.583 5.277 - 2MOL1 Cl 2158 3.246 1.237 1.050 - 2MOL1 C 2159 3.411 1.293 1.018 - 2MOL1 Cl 2160 3.526 1.160 1.039 - 2MOL1 Cl 2161 3.423 1.360 0.854 - 2MOL1 H 2162 3.435 1.372 1.089 - 2MOL1 Cl 2163 2.690 4.669 4.691 - 2MOL1 C 2164 2.755 4.518 4.758 - 2MOL1 Cl 2165 2.630 4.393 4.763 - 2MOL1 Cl 2166 2.895 4.463 4.664 - 2MOL1 H 2167 2.788 4.538 4.860 - 2MOL1 Cl 2168 1.599 5.340 0.624 - 2MOL1 C 2169 1.440 5.263 0.639 - 2MOL1 Cl 2170 1.419 5.139 0.514 - 2MOL1 Cl 2171 1.420 5.193 0.800 - 2MOL1 H 2172 1.364 5.340 0.625 - 2MOL1 Cl 2173 1.476 3.157 4.463 - 2MOL1 C 2174 1.425 3.321 4.509 - 2MOL1 Cl 2175 1.543 3.441 4.453 - 2MOL1 Cl 2176 1.264 3.356 4.444 - 2MOL1 H 2177 1.420 3.326 4.618 - 2MOL1 Cl 2178 1.067 2.198 2.435 - 2MOL1 C 2179 1.197 2.312 2.397 - 2MOL1 Cl 2180 1.317 2.237 2.290 - 2MOL1 Cl 2181 1.131 2.459 2.323 - 2MOL1 H 2182 1.246 2.340 2.490 - 2MOL1 Cl 2183 1.284 1.361 0.655 - 2MOL1 C 2184 1.398 1.488 0.607 - 2MOL1 Cl 2185 1.563 1.424 0.605 - 2MOL1 Cl 2186 1.355 1.553 0.448 - 2MOL1 H 2187 1.392 1.568 0.680 - 2MOL1 Cl 2188 2.754 4.125 0.315 - 2MOL1 C 2189 2.806 3.955 0.319 - 2MOL1 Cl 2190 2.932 3.926 0.198 - 2MOL1 Cl 2191 2.863 3.911 0.481 - 2MOL1 H 2192 2.719 3.893 0.295 - 2MOL1 Cl 2193 5.064 1.877 0.964 - 2MOL1 C 2194 5.133 1.851 0.803 - 2MOL1 Cl 2195 5.099 1.989 0.697 - 2MOL1 Cl 2196 5.308 1.822 0.813 - 2MOL1 H 2197 5.086 1.762 0.759 - 2MOL1 Cl 2198 3.081 4.776 4.136 - 2MOL1 C 2199 3.250 4.749 4.090 - 2MOL1 Cl 2200 3.316 4.609 4.177 - 2MOL1 Cl 2201 3.264 4.726 3.915 - 2MOL1 H 2202 3.308 4.837 4.118 - 2MOL1 Cl 2203 0.409 3.102 3.373 - 2MOL1 C 2204 0.404 3.258 3.459 - 2MOL1 Cl 2205 0.242 3.329 3.450 - 2MOL1 Cl 2206 0.455 3.238 3.627 - 2MOL1 H 2207 0.474 3.326 3.410 - 2MOL1 Cl 2208 2.744 0.524 1.967 - 2MOL1 C 2209 2.889 0.493 1.870 - 2MOL1 Cl 2210 2.871 0.343 1.778 - 2MOL1 Cl 2211 2.921 0.630 1.761 - 2MOL1 H 2212 2.974 0.482 1.938 - 2MOL1 Cl 2213 4.709 5.050 4.232 - 2MOL1 C 2214 4.842 5.018 4.345 - 2MOL1 Cl 2215 4.778 4.957 4.499 - 2MOL1 Cl 2216 4.958 4.904 4.276 - 2MOL1 H 2217 4.894 5.112 4.364 - 2MOL1 Cl 2218 4.109 1.045 1.851 - 2MOL1 C 2219 4.059 1.000 2.015 - 2MOL1 Cl 2220 3.884 0.973 2.021 - 2MOL1 Cl 2221 4.146 0.857 2.071 - 2MOL1 H 2222 4.083 1.083 2.082 - 2MOL1 Cl 2223 2.486 4.840 2.375 - 2MOL1 C 2224 2.327 4.767 2.403 - 2MOL1 Cl 2225 2.253 4.834 2.549 - 2MOL1 Cl 2226 2.222 4.790 2.263 - 2MOL1 H 2227 2.341 4.659 2.418 - 2MOL1 Cl 2228 2.419 2.690 0.908 - 2MOL1 C 2229 2.262 2.617 0.874 - 2MOL1 Cl 2230 2.227 2.488 0.990 - 2MOL1 Cl 2231 2.134 2.740 0.878 - 2MOL1 H 2232 2.264 2.574 0.774 - 2MOL1 Cl 2233 2.350 4.797 0.542 - 2MOL1 C 2234 2.211 4.732 0.452 - 2MOL1 Cl 2235 2.108 4.635 0.558 - 2MOL1 Cl 2236 2.119 4.863 0.378 - 2MOL1 H 2237 2.249 4.668 0.373 - 2MOL1 Cl 2238 3.507 1.051 2.388 - 2MOL1 C 2239 3.671 1.111 2.355 - 2MOL1 Cl 2240 3.744 1.022 2.221 - 2MOL1 Cl 2241 3.667 1.285 2.320 - 2MOL1 H 2242 3.732 1.095 2.444 - 2MOL1 Cl 2243 3.642 3.998 0.989 - 2MOL1 C 2244 3.732 4.020 0.838 - 2MOL1 Cl 2245 3.718 3.876 0.735 - 2MOL1 Cl 2246 3.674 4.164 0.752 - 2MOL1 H 2247 3.837 4.035 0.862 - 2MOL1 Cl 2248 1.809 4.088 2.217 - 2MOL1 C 2249 1.721 4.238 2.186 - 2MOL1 Cl 2250 1.736 4.284 2.016 - 2MOL1 Cl 2251 1.551 4.221 2.231 - 2MOL1 H 2252 1.765 4.317 2.247 - 2MOL1 Cl 2253 4.899 2.862 2.910 - 2MOL1 C 2254 4.982 2.751 3.019 - 2MOL1 Cl 2255 5.080 2.840 3.137 - 2MOL1 Cl 2256 4.866 2.645 3.101 - 2MOL1 H 2257 5.049 2.688 2.959 - 2MOL1 Cl 2258 1.722 1.324 2.162 - 2MOL1 C 2259 1.574 1.246 2.220 - 2MOL1 Cl 2260 1.611 1.090 2.295 - 2MOL1 Cl 2261 1.488 1.351 2.334 - 2MOL1 H 2262 1.508 1.228 2.134 - 2MOL1 Cl 2263 0.236 0.462 1.361 - 2MOL1 C 2264 0.139 0.530 1.494 - 2MOL1 Cl 2265 0.077 0.690 1.450 - 2MOL1 Cl 2266 0.007 0.421 1.536 - 2MOL1 H 2267 0.204 0.541 1.581 - 2MOL1 Cl 2268 1.151 4.407 0.345 - 2MOL1 C 2269 1.191 4.297 0.212 - 2MOL1 Cl 2270 1.366 4.288 0.189 - 2MOL1 Cl 2271 1.124 4.136 0.243 - 2MOL1 H 2272 1.146 4.336 0.120 - 2MOL1 Cl 2273 3.016 2.829 0.816 - 2MOL1 C 2274 3.125 2.714 0.896 - 2MOL1 Cl 2275 3.125 2.741 1.071 - 2MOL1 Cl 2276 3.078 2.548 0.858 - 2MOL1 H 2277 3.226 2.731 0.858 - 2MOL1 Cl 2278 0.640 1.846 2.436 - 2MOL1 C 2279 0.594 1.992 2.525 - 2MOL1 Cl 2280 0.615 1.968 2.699 - 2MOL1 Cl 2281 0.690 2.131 2.470 - 2MOL1 H 2282 0.489 2.013 2.505 - 2MOL1 Cl 2283 2.485 0.866 5.060 - 2MOL1 C 2284 2.618 0.780 4.982 - 2MOL1 Cl 2285 2.761 0.884 4.969 - 2MOL1 Cl 2286 2.657 0.632 5.071 - 2MOL1 H 2287 2.587 0.752 4.881 - 2MOL1 Cl 2288 0.403 4.222 4.090 - 2MOL1 C 2289 0.432 4.333 4.225 - 2MOL1 Cl 2290 0.321 4.471 4.218 - 2MOL1 Cl 2291 0.416 4.248 4.380 - 2MOL1 H 2292 0.534 4.371 4.217 - 2MOL1 Cl 2293 5.062 3.855 1.531 - 2MOL1 C 2294 5.138 4.013 1.555 - 2MOL1 Cl 2295 5.308 3.994 1.602 - 2MOL1 Cl 2296 5.124 4.113 1.409 - 2MOL1 H 2297 5.086 4.065 1.636 - 2MOL1 Cl 2298 2.459 2.333 0.500 - 2MOL1 C 2299 2.613 2.377 0.424 - 2MOL1 Cl 2300 2.712 2.233 0.398 - 2MOL1 Cl 2301 2.584 2.462 0.271 - 2MOL1 H 2302 2.666 2.444 0.491 - 2MOL1 Cl 2303 5.040 4.964 3.630 - 2MOL1 C 2304 5.190 5.047 3.588 - 2MOL1 Cl 2305 5.207 5.198 3.679 - 2MOL1 Cl 2306 5.329 4.941 3.618 - 2MOL1 H 2307 5.188 5.071 3.481 - 2MOL1 Cl 2308 3.413 2.472 2.013 - 2MOL1 C 2309 3.394 2.477 2.189 - 2MOL1 Cl 2310 3.290 2.611 2.237 - 2MOL1 Cl 2311 3.330 2.323 2.248 - 2MOL1 H 2312 3.493 2.492 2.233 - 2MOL1 Cl 2313 4.029 1.452 5.153 - 2MOL1 C 2314 4.101 1.293 5.184 - 2MOL1 Cl 2315 4.267 1.310 5.244 - 2MOL1 Cl 2316 4.002 1.202 5.300 - 2MOL1 H 2317 4.103 1.237 5.090 - 2MOL1 Cl 2318 1.094 2.018 4.641 - 2MOL1 C 2319 1.163 2.014 4.478 - 2MOL1 Cl 2320 1.302 1.905 4.471 - 2MOL1 Cl 2321 1.040 1.966 4.359 - 2MOL1 H 2322 1.197 2.115 4.453 - 2MOL1 Cl 2323 0.562 0.361 2.220 - 2MOL1 C 2324 0.390 0.389 2.189 - 2MOL1 Cl 2325 0.364 0.441 2.022 - 2MOL1 Cl 2326 0.296 0.243 2.224 - 2MOL1 H 2327 0.355 0.468 2.255 - 2MOL1 Cl 2328 3.712 0.558 1.175 - 2MOL1 C 2329 3.811 0.432 1.100 - 2MOL1 Cl 2330 3.776 0.422 0.926 - 2MOL1 Cl 2331 3.983 0.464 1.127 - 2MOL1 H 2332 3.786 0.336 1.145 - 2MOL1 Cl 2333 3.091 2.275 3.770 - 2MOL1 C 2334 3.212 2.296 3.644 - 2MOL1 Cl 2335 3.326 2.160 3.643 - 2MOL1 Cl 2336 3.135 2.313 3.485 - 2MOL1 H 2337 3.268 2.387 3.664 - 2MOL1 Cl 2338 3.577 2.904 3.537 - 2MOL1 C 2339 3.748 2.884 3.577 - 2MOL1 Cl 2340 3.848 2.995 3.482 - 2MOL1 Cl 2341 3.774 2.909 3.751 - 2MOL1 H 2342 3.777 2.782 3.553 - 2MOL1 Cl 2343 3.085 4.354 1.782 - 2MOL1 C 2344 3.209 4.480 1.786 - 2MOL1 Cl 2345 3.361 4.420 1.716 - 2MOL1 Cl 2346 3.154 4.625 1.699 - 2MOL1 H 2347 3.227 4.507 1.890 - 2MOL1 Cl 2348 0.557 1.276 4.050 - 2MOL1 C 2349 0.523 1.340 4.211 - 2MOL1 Cl 2350 0.510 1.208 4.329 - 2MOL1 Cl 2351 0.648 1.455 4.260 - 2MOL1 H 2352 0.427 1.393 4.208 - 2MOL1 Cl 2353 0.331 1.682 1.561 - 2MOL1 C 2354 0.366 1.820 1.667 - 2MOL1 Cl 2355 0.509 1.787 1.767 - 2MOL1 Cl 2356 0.390 1.967 1.571 - 2MOL1 H 2357 0.281 1.835 1.733 - 2MOL1 Cl 2358 0.190 2.956 1.521 - 2MOL1 C 2359 0.099 2.945 1.370 - 2MOL1 Cl 2360 0.079 3.106 1.297 - 2MOL1 Cl 2361 0.179 2.835 1.256 - 2MOL1 H 2362 0.000 2.905 1.392 - 2MOL1 Cl 2363 0.762 3.847 0.081 - 2MOL1 C 2364 0.898 3.734 0.069 - 2MOL1 Cl 2365 0.975 3.712 0.227 - 2MOL1 Cl 2366 0.844 3.578 0.005 - 2MOL1 H 2367 0.972 3.776 0.000 - 2MOL1 Cl 2368 3.614 1.420 1.374 - 2MOL1 C 2369 3.686 1.282 1.458 - 2MOL1 Cl 2370 3.709 1.146 1.346 - 2MOL1 Cl 2371 3.841 1.328 1.532 - 2MOL1 H 2372 3.618 1.250 1.537 - 2MOL1 Cl 2373 3.524 1.593 4.685 - 2MOL1 C 2374 3.464 1.732 4.777 - 2MOL1 Cl 2375 3.541 1.739 4.936 - 2MOL1 Cl 2376 3.493 1.882 4.688 - 2MOL1 H 2377 3.357 1.720 4.791 - 2MOL1 Cl 2378 0.722 3.870 4.191 - 2MOL1 C 2379 0.687 4.012 4.291 - 2MOL1 Cl 2380 0.593 3.965 4.434 - 2MOL1 Cl 2381 0.837 4.093 4.340 - 2MOL1 H 2382 0.628 4.082 4.232 - 2MOL1 Cl 2383 3.459 3.294 5.229 - 2MOL1 C 2384 3.608 3.218 5.169 - 2MOL1 Cl 2385 3.735 3.339 5.148 - 2MOL1 Cl 2386 3.661 3.089 5.278 - 2MOL1 H 2387 3.586 3.174 5.071 - 2MOL1 Cl 2388 1.137 2.762 1.529 - 2MOL1 C 2389 0.983 2.685 1.569 - 2MOL1 Cl 2390 0.899 2.633 1.421 - 2MOL1 Cl 2391 1.008 2.547 1.677 - 2MOL1 H 2392 0.920 2.758 1.621 - 2MOL1 Cl 2393 4.363 5.177 5.334 - 2MOL1 C 2394 4.399 5.075 5.193 - 2MOL1 Cl 2395 4.269 5.086 5.073 - 2MOL1 Cl 2396 4.554 5.120 5.121 - 2MOL1 H 2397 4.406 4.971 5.227 - 2MOL1 Cl 2398 4.501 1.181 0.219 - 2MOL1 C 2399 4.358 1.143 0.316 - 2MOL1 Cl 2400 4.312 0.973 0.297 - 2MOL1 Cl 2401 4.387 1.181 0.487 - 2MOL1 H 2402 4.275 1.205 0.281 - 2MOL1 Cl 2403 3.176 0.993 3.518 - 2MOL1 C 2404 3.089 0.840 3.503 - 2MOL1 Cl 2405 3.123 0.763 3.347 - 2MOL1 Cl 2406 3.131 0.731 3.637 - 2MOL1 H 2407 2.982 0.861 3.509 - 2MOL1 Cl 2408 4.272 1.515 4.910 - 2MOL1 C 2409 4.392 1.388 4.935 - 2MOL1 Cl 2410 4.474 1.409 5.090 - 2MOL1 Cl 2411 4.316 1.228 4.927 - 2MOL1 H 2412 4.466 1.394 4.855 - 2MOL1 Cl 2413 4.682 2.230 3.943 - 2MOL1 C 2414 4.775 2.152 3.815 - 2MOL1 Cl 2415 4.698 2.000 3.767 - 2MOL1 Cl 2416 4.793 2.260 3.676 - 2MOL1 H 2417 4.875 2.129 3.854 - 2MOL1 Cl 2418 3.243 0.655 3.845 - 2MOL1 C 2419 3.370 0.775 3.816 - 2MOL1 Cl 2420 3.504 0.703 3.725 - 2MOL1 Cl 2421 3.305 0.915 3.729 - 2MOL1 H 2422 3.408 0.809 3.912 - 2MOL1 Cl 2423 3.913 3.654 1.595 - 2MOL1 C 2424 3.857 3.811 1.654 - 2MOL1 Cl 2425 3.995 3.913 1.697 - 2MOL1 Cl 2426 3.756 3.891 1.532 - 2MOL1 H 2427 3.797 3.795 1.743 - 2MOL1 Cl 2428 0.532 0.109 1.206 - 2MOL1 C 2429 0.536 0.184 1.367 - 2MOL1 Cl 2430 0.472 0.072 1.489 - 2MOL1 Cl 2431 0.700 0.234 1.408 - 2MOL1 H 2432 0.472 0.273 1.365 - 2MOL1 Cl 2433 2.300 4.079 3.631 - 2MOL1 C 2434 2.168 3.980 3.694 - 2MOL1 Cl 2435 2.047 3.948 3.569 - 2MOL1 Cl 2436 2.230 3.827 3.760 - 2MOL1 H 2437 2.119 4.034 3.776 - 2MOL1 Cl 2438 4.363 3.836 1.317 - 2MOL1 C 2439 4.498 3.941 1.364 - 2MOL1 Cl 2440 4.526 3.931 1.539 - 2MOL1 Cl 2441 4.644 3.899 1.274 - 2MOL1 H 2442 4.471 4.044 1.340 - 2MOL1 Cl 2443 3.277 4.227 4.646 - 2MOL1 C 2444 3.160 4.358 4.628 - 2MOL1 Cl 2445 3.228 4.490 4.531 - 2MOL1 Cl 2446 3.010 4.297 4.556 - 2MOL1 H 2447 3.136 4.397 4.728 - 2MOL1 Cl 2448 2.115 1.802 4.641 - 2MOL1 C 2449 2.053 1.872 4.790 - 2MOL1 Cl 2450 2.024 1.746 4.912 - 2MOL1 Cl 2451 2.164 1.995 4.853 - 2MOL1 H 2452 1.957 1.921 4.768 - 2MOL1 Cl 2453 1.578 3.658 1.930 - 2MOL1 C 2454 1.519 3.492 1.909 - 2MOL1 Cl 2455 1.625 3.378 1.994 - 2MOL1 Cl 2456 1.352 3.478 1.967 - 2MOL1 H 2457 1.521 3.468 1.803 - 2MOL1 Cl 2458 1.862 0.081 1.335 - 2MOL1 C 2459 1.859 0.136 1.503 - 2MOL1 Cl 2460 1.709 0.223 1.538 - 2MOL1 Cl 2461 1.880 0.000 1.614 - 2MOL1 H 2462 1.943 0.205 1.517 - 2MOL1 Cl 2463 4.109 4.454 3.747 - 2MOL1 C 2464 4.246 4.411 3.849 - 2MOL1 Cl 2465 4.316 4.256 3.798 - 2MOL1 Cl 2466 4.369 4.539 3.846 - 2MOL1 H 2467 4.211 4.400 3.952 - 2MOL1 Cl 2468 0.727 1.136 3.889 - 2MOL1 C 2469 0.719 1.003 3.771 - 2MOL1 Cl 2470 0.795 1.051 3.618 - 2MOL1 Cl 2471 0.795 0.857 3.836 - 2MOL1 H 2472 0.613 0.981 3.752 - 2MOL1 Cl 2473 1.720 4.593 0.603 - 2MOL1 C 2474 1.693 4.450 0.703 - 2MOL1 Cl 2475 1.826 4.428 0.818 - 2MOL1 Cl 2476 1.538 4.463 0.790 - 2MOL1 H 2477 1.688 4.363 0.638 - 2MOL1 Cl 2478 3.394 0.510 0.060 - 2MOL1 C 2479 3.243 0.430 0.104 - 2MOL1 Cl 2480 3.110 0.485 0.000 - 2MOL1 Cl 2481 3.261 0.254 0.094 - 2MOL1 H 2482 3.219 0.455 0.207 - 2MOL1 Cl 2483 3.877 0.772 3.241 - 2MOL1 C 2484 3.821 0.938 3.266 - 2MOL1 Cl 2485 3.651 0.954 3.219 - 2MOL1 Cl 2486 3.844 0.987 3.435 - 2MOL1 H 2487 3.881 1.004 3.203 - 2MOL1 Cl 2488 0.251 4.700 4.120 - 2MOL1 C 2489 0.161 4.620 3.990 - 2MOL1 Cl 2490 0.150 4.727 3.848 - 2MOL1 Cl 2491 0.237 4.467 3.946 - 2MOL1 H 2492 0.060 4.600 4.025 - 2MOL1 Cl 2493 4.409 1.834 5.289 - 2MOL1 C 2494 4.346 1.718 5.171 - 2MOL1 Cl 2495 4.443 1.720 5.023 - 2MOL1 Cl 2496 4.341 1.555 5.240 - 2MOL1 H 2497 4.244 1.748 5.145 - 2MOL1 Cl 2498 0.400 0.637 2.632 - 2MOL1 C 2499 0.488 0.681 2.779 - 2MOL1 Cl 2500 0.394 0.797 2.875 - 2MOL1 Cl 2501 0.524 0.536 2.875 - 2MOL1 H 2502 0.582 0.728 2.751 - 2MOL1 Cl 2503 0.332 2.165 1.874 - 2MOL1 C 2504 0.480 2.184 1.970 - 2MOL1 Cl 2505 0.481 2.069 2.105 - 2MOL1 Cl 2506 0.623 2.162 1.868 - 2MOL1 H 2507 0.481 2.285 2.010 - 2MOL1 Cl 2508 3.615 2.247 1.851 - 2MOL1 C 2509 3.690 2.227 1.692 - 2MOL1 Cl 2510 3.593 2.306 1.567 - 2MOL1 Cl 2511 3.855 2.292 1.693 - 2MOL1 H 2512 3.695 2.120 1.670 - 2MOL1 Cl 2513 2.600 0.904 4.529 - 2MOL1 C 2514 2.685 0.911 4.374 - 2MOL1 Cl 2515 2.622 1.041 4.273 - 2MOL1 Cl 2516 2.859 0.932 4.401 - 2MOL1 H 2517 2.670 0.816 4.322 - 2MOL1 Cl 2518 4.538 2.654 4.878 - 2MOL1 C 2519 4.662 2.538 4.929 - 2MOL1 Cl 2520 4.770 2.611 5.048 - 2MOL1 Cl 2521 4.586 2.392 4.994 - 2MOL1 H 2522 4.721 2.510 4.841 - 2MOL1 Cl 2523 3.944 0.892 2.784 - 2MOL1 C 2524 3.819 0.791 2.859 - 2MOL1 Cl 2525 3.699 0.740 2.739 - 2MOL1 Cl 2526 3.893 0.650 2.937 - 2MOL1 H 2527 3.769 0.850 2.936 - 2MOL1 Cl 2528 3.372 2.175 3.395 - 2MOL1 C 2529 3.294 2.145 3.239 - 2MOL1 Cl 2530 3.118 2.137 3.258 - 2MOL1 Cl 2531 3.338 2.272 3.123 - 2MOL1 H 2532 3.329 2.050 3.201 - 2MOL1 Cl 2533 3.572 1.624 1.580 - 2MOL1 C 2534 3.738 1.670 1.538 - 2MOL1 Cl 2535 3.805 1.558 1.418 - 2MOL1 Cl 2536 3.743 1.837 1.478 - 2MOL1 H 2537 3.799 1.664 1.629 - 2MOL1 Cl 2538 0.596 3.505 1.497 - 2MOL1 C 2539 0.454 3.431 1.572 - 2MOL1 Cl 2540 0.502 3.314 1.695 - 2MOL1 Cl 2541 0.349 3.556 1.642 - 2MOL1 H 2542 0.397 3.379 1.495 - 2MOL1 Cl 2543 2.552 3.890 4.529 - 2MOL1 C 2544 2.452 3.783 4.629 - 2MOL1 Cl 2545 2.382 3.654 4.531 - 2MOL1 Cl 2546 2.548 3.715 4.762 - 2MOL1 H 2547 2.371 3.842 4.672 - 2MOL1 Cl 2548 2.071 1.698 2.021 - 2MOL1 C 2549 1.927 1.610 1.967 - 2MOL1 Cl 2550 1.818 1.716 1.877 - 2MOL1 Cl 2551 1.973 1.470 1.868 - 2MOL1 H 2552 1.874 1.573 2.055 - 2MOL1 Cl 2553 4.735 2.514 0.282 - 2MOL1 C 2554 4.563 2.543 0.257 - 2MOL1 Cl 2555 4.538 2.688 0.157 - 2MOL1 Cl 2556 4.485 2.402 0.182 - 2MOL1 H 2557 4.516 2.561 0.354 - 2MOL1 Cl 2558 3.247 4.546 3.564 - 2MOL1 C 2559 3.071 4.549 3.585 - 2MOL1 Cl 2560 2.998 4.402 3.518 - 2MOL1 Cl 2561 3.029 4.567 3.756 - 2MOL1 H 2562 3.031 4.635 3.531 - 2MOL1 Cl 2563 5.104 3.745 5.311 - 2MOL1 C 2564 5.060 3.857 5.181 - 2MOL1 Cl 2565 4.997 3.768 5.041 - 2MOL1 Cl 2566 4.942 3.976 5.238 - 2MOL1 H 2567 5.150 3.910 5.150 - 2MOL1 Cl 2568 1.152 2.840 3.293 - 2MOL1 C 2569 1.209 2.677 3.331 - 2MOL1 Cl 2570 1.203 2.648 3.506 - 2MOL1 Cl 2571 1.114 2.556 3.244 - 2MOL1 H 2572 1.313 2.669 3.298 - 2MOL1 Cl 2573 2.653 2.883 1.271 - 2MOL1 C 2574 2.553 2.804 1.393 - 2MOL1 Cl 2575 2.502 2.921 1.516 - 2MOL1 Cl 2576 2.412 2.727 1.318 - 2MOL1 H 2577 2.613 2.727 1.442 - 2MOL1 Cl 2578 2.512 5.008 3.366 - 2MOL1 C 2579 2.489 4.839 3.320 - 2MOL1 Cl 2580 2.373 4.826 3.186 - 2MOL1 Cl 2581 2.643 4.764 3.276 - 2MOL1 H 2582 2.447 4.786 3.406 - 2MOL1 Cl 2583 5.107 2.713 4.061 - 2MOL1 C 2584 5.011 2.726 4.210 - 2MOL1 Cl 2585 5.095 2.827 4.329 - 2MOL1 Cl 2586 4.850 2.791 4.175 - 2MOL1 H 2587 5.000 2.625 4.252 - 2MOL1 Cl 2588 2.686 2.121 3.602 - 2MOL1 C 2589 2.588 2.260 3.554 - 2MOL1 Cl 2590 2.638 2.320 3.395 - 2MOL1 Cl 2591 2.416 2.217 3.553 - 2MOL1 H 2592 2.603 2.340 3.627 - 2MOL1 Cl 2593 1.978 0.789 3.990 - 2MOL1 C 2594 1.950 0.962 4.016 - 2MOL1 Cl 2595 1.813 0.987 4.125 - 2MOL1 Cl 2596 2.096 1.039 4.081 - 2MOL1 H 2597 1.927 1.009 3.920 - 2MOL1 Cl 2598 0.959 0.528 0.882 - 2MOL1 C 2599 0.912 0.367 0.826 - 2MOL1 Cl 2600 0.769 0.310 0.913 - 2MOL1 Cl 2601 0.883 0.367 0.652 - 2MOL1 H 2602 0.995 0.298 0.847 - 2MOL1 Cl 2603 4.182 1.358 3.817 - 2MOL1 C 2604 4.161 1.436 3.659 - 2MOL1 Cl 2605 3.999 1.507 3.646 - 2MOL1 Cl 2606 4.285 1.560 3.634 - 2MOL1 H 2607 4.171 1.360 3.581 - 2MOL1 Cl 2608 3.237 4.862 3.201 - 2MOL1 C 2609 3.236 4.951 3.354 - 2MOL1 Cl 2610 3.139 5.099 3.339 - 2MOL1 Cl 2611 3.175 4.849 3.485 - 2MOL1 H 2612 3.339 4.980 3.377 - 2MOL1 Cl 2613 2.044 2.516 3.054 - 2MOL1 C 2614 2.217 2.547 3.078 - 2MOL1 Cl 2615 2.241 2.687 3.184 - 2MOL1 Cl 2616 2.297 2.404 3.146 - 2MOL1 H 2617 2.262 2.569 2.981 - 2MOL1 Cl 2618 1.599 0.552 5.272 - 2MOL1 C 2619 1.473 0.659 5.207 - 2MOL1 Cl 2620 1.346 0.564 5.129 - 2MOL1 Cl 2621 1.406 0.760 5.336 - 2MOL1 H 2622 1.519 0.724 5.132 - 2MOL1 Cl 2623 2.090 4.329 4.305 - 2MOL1 C 2624 2.222 4.403 4.397 - 2MOL1 Cl 2625 2.161 4.536 4.498 - 2MOL1 Cl 2626 2.304 4.282 4.497 - 2MOL1 H 2627 2.295 4.444 4.327 - 2MOL1 Cl 2628 0.856 3.697 5.068 - 2MOL1 C 2629 0.779 3.853 5.032 - 2MOL1 Cl 2630 0.810 3.900 4.864 - 2MOL1 Cl 2631 0.605 3.845 5.065 - 2MOL1 H 2632 0.823 3.928 5.098 - 2MOL1 Cl 2633 5.107 3.238 1.861 - 2MOL1 C 2634 5.109 3.061 1.868 - 2MOL1 Cl 2635 5.100 3.005 2.036 - 2MOL1 Cl 2636 4.976 2.993 1.772 - 2MOL1 H 2637 5.203 3.026 1.825 - 2MOL1 Cl 2638 3.210 1.338 3.560 - 2MOL1 C 2639 3.325 1.220 3.625 - 2MOL1 Cl 2640 3.400 1.128 3.493 - 2MOL1 Cl 2641 3.449 1.301 3.722 - 2MOL1 H 2642 3.271 1.150 3.689 - 2MOL1 Cl 2643 0.015 1.235 1.694 - 2MOL1 C 2644 0.078 1.310 1.842 - 2MOL1 Cl 2645 0.254 1.328 1.833 - 2MOL1 Cl 2646 0.001 1.467 1.869 - 2MOL1 H 2647 0.054 1.245 1.926 - 2MOL1 Cl 2648 1.499 0.273 1.350 - 2MOL1 C 2649 1.480 0.131 1.246 - 2MOL1 Cl 2650 1.630 0.036 1.240 - 2MOL1 Cl 2651 1.345 0.031 1.301 - 2MOL1 H 2652 1.457 0.165 1.144 - 2MOL1 Cl 2653 2.703 3.069 3.794 - 2MOL1 C 2654 2.753 2.939 3.902 - 2MOL1 Cl 2655 2.807 2.798 3.809 - 2MOL1 Cl 2656 2.882 2.994 4.011 - 2MOL1 H 2657 2.668 2.909 3.963 - 2MOL1 Cl 2658 5.128 3.457 1.113 - 2MOL1 C 2659 5.106 3.348 1.250 - 2MOL1 Cl 2660 5.262 3.284 1.305 - 2MOL1 Cl 2661 5.023 3.431 1.383 - 2MOL1 H 2662 5.044 3.264 1.218 - 2MOL1 Cl 2663 1.731 0.269 0.205 - 2MOL1 C 2664 1.891 0.200 0.240 - 2MOL1 Cl 2665 1.984 0.309 0.345 - 2MOL1 Cl 2666 1.875 0.040 0.314 - 2MOL1 H 2667 1.945 0.189 0.146 - 2MOL1 Cl 2668 0.959 1.879 2.988 - 2MOL1 C 2669 1.130 1.926 2.981 - 2MOL1 Cl 2670 1.181 1.995 3.136 - 2MOL1 Cl 2671 1.231 1.788 2.938 - 2MOL1 H 2672 1.141 2.003 2.904 - 2MOL1 Cl 2673 2.874 3.826 2.456 - 2MOL1 C 2674 2.712 3.896 2.460 - 2MOL1 Cl 2675 2.590 3.775 2.417 - 2MOL1 Cl 2676 2.678 3.965 2.620 - 2MOL1 H 2677 2.708 3.977 2.386 - 2MOL1 Cl 2678 1.532 0.766 2.770 - 2MOL1 C 2679 1.513 0.625 2.875 - 2MOL1 Cl 2680 1.380 0.523 2.819 - 2MOL1 Cl 2681 1.664 0.532 2.882 - 2MOL1 H 2682 1.490 0.660 2.976 - 2MOL1 Cl 2683 5.206 4.926 2.789 - 2MOL1 C 2684 5.060 5.022 2.760 - 2MOL1 Cl 2685 5.080 5.122 2.615 - 2MOL1 Cl 2686 4.918 4.917 2.745 - 2MOL1 H 2687 5.045 5.088 2.846 - 2MOL1 Cl 2688 2.721 3.843 3.049 - 2MOL1 C 2689 2.644 3.881 3.204 - 2MOL1 Cl 2690 2.550 3.743 3.262 - 2MOL1 Cl 2691 2.765 3.930 3.324 - 2MOL1 H 2692 2.576 3.965 3.188 - 2MOL1 Cl 2693 5.177 5.102 0.268 - 2MOL1 C 2694 5.007 5.079 0.223 - 2MOL1 Cl 2695 4.983 4.918 0.152 - 2MOL1 Cl 2696 4.902 5.101 0.365 - 2MOL1 H 2697 4.981 5.154 0.149 - 2MOL1 Cl 2698 1.704 4.077 5.185 - 2MOL1 C 2699 1.529 4.054 5.191 - 2MOL1 Cl 2700 1.445 4.204 5.146 - 2MOL1 Cl 2701 1.480 3.921 5.084 - 2MOL1 H 2702 1.501 4.028 5.293 - 2MOL1 Cl 2703 0.501 1.818 3.388 - 2MOL1 C 2704 0.469 1.943 3.510 - 2MOL1 Cl 2705 0.572 1.919 3.652 - 2MOL1 Cl 2706 0.493 2.104 3.441 - 2MOL1 H 2707 0.364 1.934 3.541 - 2MOL1 Cl 2708 4.487 0.615 4.818 - 2MOL1 C 2709 4.564 0.457 4.843 - 2MOL1 Cl 2710 4.733 0.461 4.790 - 2MOL1 Cl 2711 4.554 0.409 5.013 - 2MOL1 H 2712 4.511 0.383 4.783 - 2MOL1 Cl 2713 4.350 2.385 2.370 - 2MOL1 C 2714 4.295 2.452 2.524 - 2MOL1 Cl 2715 4.142 2.537 2.504 - 2MOL1 Cl 2716 4.279 2.323 2.646 - 2MOL1 H 2717 4.370 2.523 2.560 - 2MOL1 Cl 2718 3.586 4.536 1.637 - 2MOL1 C 2719 3.497 4.670 1.711 - 2MOL1 Cl 2720 3.600 4.757 1.827 - 2MOL1 Cl 2721 3.436 4.781 1.587 - 2MOL1 H 2722 3.411 4.630 1.766 - 2MOL1 Cl 2723 5.323 5.340 0.765 - 2MOL1 C 2724 5.192 5.223 0.745 - 2MOL1 Cl 2725 5.067 5.286 0.636 - 2MOL1 Cl 2726 5.254 5.068 0.684 - 2MOL1 H 2727 5.146 5.205 0.842 - 2MOL1 Cl 2728 4.122 5.232 0.318 - 2MOL1 C 2729 3.971 5.164 0.254 - 2MOL1 Cl 2730 4.003 5.065 0.111 - 2MOL1 Cl 2731 3.889 5.068 0.379 - 2MOL1 H 2732 3.905 5.246 0.225 - 2MOL1 Cl 2733 0.771 4.945 2.413 - 2MOL1 C 2734 0.674 5.080 2.352 - 2MOL1 Cl 2735 0.529 5.102 2.452 - 2MOL1 Cl 2736 0.770 5.229 2.348 - 2MOL1 H 2737 0.642 5.056 2.250 - 2MOL1 Cl 2738 2.696 5.134 4.434 - 2MOL1 C 2739 2.870 5.134 4.401 - 2MOL1 Cl 2740 2.912 5.006 4.286 - 2MOL1 Cl 2741 2.922 5.292 4.340 - 2MOL1 H 2742 2.923 5.115 4.495 - 2MOL1 Cl 2743 4.254 4.110 1.832 - 2MOL1 C 2744 4.410 4.191 1.858 - 2MOL1 Cl 2745 4.542 4.073 1.853 - 2MOL1 Cl 2746 4.435 4.317 1.736 - 2MOL1 H 2747 4.408 4.237 1.956 - 2MOL1 Cl 2748 3.138 3.722 4.812 - 2MOL1 C 2749 3.295 3.689 4.887 - 2MOL1 Cl 2750 3.308 3.772 5.043 - 2MOL1 Cl 2751 3.320 3.515 4.907 - 2MOL1 H 2752 3.373 3.728 4.821 - 2MOL1 Cl 2753 2.835 0.668 4.294 - 2MOL1 C 2754 2.753 0.519 4.344 - 2MOL1 Cl 2755 2.817 0.463 4.499 - 2MOL1 Cl 2756 2.578 0.546 4.356 - 2MOL1 H 2757 2.771 0.442 4.269 - 2MOL1 Cl 2758 3.406 3.205 1.702 - 2MOL1 C 2759 3.367 3.314 1.836 - 2MOL1 Cl 2760 3.481 3.449 1.841 - 2MOL1 Cl 2761 3.201 3.373 1.822 - 2MOL1 H 2762 3.376 3.258 1.929 - 2MOL1 Cl 2763 0.259 2.998 3.552 - 2MOL1 C 2764 0.098 3.011 3.625 - 2MOL1 Cl 2765 0.098 2.943 3.788 - 2MOL1 Cl 2766 0.044 3.180 3.628 - 2MOL1 H 2767 0.028 2.954 3.564 - 2MOL1 Cl 2768 1.530 4.038 3.060 - 2MOL1 C 2769 1.474 3.871 3.082 - 2MOL1 Cl 2770 1.607 3.757 3.056 - 2MOL1 Cl 2771 1.404 3.849 3.243 - 2MOL1 H 2772 1.396 3.851 3.007 - 2MOL1 Cl 2773 2.940 4.227 1.910 - 2MOL1 C 2774 2.843 4.234 1.762 - 2MOL1 Cl 2775 2.686 4.157 1.787 - 2MOL1 Cl 2776 2.823 4.402 1.710 - 2MOL1 H 2777 2.896 4.180 1.684 - 2MOL1 Cl 2778 5.111 1.826 2.888 - 2MOL1 C 2779 5.144 1.663 2.948 - 2MOL1 Cl 2780 5.266 1.666 3.076 - 2MOL1 Cl 2781 4.995 1.586 3.005 - 2MOL1 H 2782 5.183 1.603 2.865 - 2MOL1 Cl 2783 4.313 3.601 2.990 - 2MOL1 C 2784 4.416 3.464 3.035 - 2MOL1 Cl 2785 4.504 3.404 2.893 - 2MOL1 Cl 2786 4.529 3.511 3.163 - 2MOL1 H 2787 4.353 3.384 3.072 - 2MOL1 Cl 2788 2.598 4.894 2.751 - 2MOL1 C 2789 2.759 4.927 2.686 - 2MOL1 Cl 2790 2.834 5.063 2.771 - 2MOL1 Cl 2791 2.862 4.783 2.696 - 2MOL1 H 2792 2.748 4.954 2.580 - 2MOL1 Cl 2793 2.992 3.301 2.681 - 2MOL1 C 2794 3.028 3.245 2.517 - 2MOL1 Cl 2795 3.000 3.070 2.503 - 2MOL1 Cl 2796 2.932 3.333 2.398 - 2MOL1 H 2797 3.134 3.264 2.497 - 2MOL1 Cl 2798 1.932 3.292 4.204 - 2MOL1 C 2799 1.938 3.465 4.166 - 2MOL1 Cl 2800 2.076 3.501 4.061 - 2MOL1 Cl 2801 1.786 3.517 4.090 - 2MOL1 H 2802 1.950 3.521 4.259 - 2MOL1 Cl 2803 4.829 1.975 0.762 - 2MOL1 C 2804 4.832 1.860 0.627 - 2MOL1 Cl 2805 4.992 1.856 0.552 - 2MOL1 Cl 2806 4.786 1.698 0.683 - 2MOL1 H 2807 4.760 1.892 0.552 - 2MOL1 Cl 2808 2.180 2.956 2.158 - 2MOL1 C 2809 2.066 3.073 2.090 - 2MOL1 Cl 2810 2.148 3.178 1.972 - 2MOL1 Cl 2811 1.929 2.990 2.014 - 2MOL1 H 2812 2.028 3.136 2.171 - 2MOL1 Cl 2813 1.923 1.019 5.104 - 2MOL1 C 2814 1.985 0.962 4.948 - 2MOL1 Cl 2815 2.151 1.017 4.923 - 2MOL1 Cl 2816 1.975 0.786 4.937 - 2MOL1 H 2817 1.922 1.005 4.868 - 2MOL1 Cl 2818 0.226 5.250 4.000 - 2MOL1 C 2819 0.300 5.091 3.977 - 2MOL1 Cl 2820 0.199 4.990 3.873 - 2MOL1 Cl 2821 0.463 5.107 3.909 - 2MOL1 H 2822 0.308 5.042 4.075 - 2MOL1 Cl 2823 1.505 4.477 1.670 - 2MOL1 C 2824 1.679 4.489 1.706 - 2MOL1 Cl 2825 1.715 4.643 1.785 - 2MOL1 Cl 2826 1.731 4.353 1.806 - 2MOL1 H 2827 1.733 4.485 1.611 - 2MOL1 Cl 2828 4.865 1.025 4.406 - 2MOL1 C 2829 4.884 1.112 4.253 - 2MOL1 Cl 2830 4.744 1.084 4.148 - 2MOL1 Cl 2831 4.905 1.286 4.283 - 2MOL1 H 2832 4.973 1.075 4.203 - 2MOL1 Cl 2833 2.170 3.277 0.300 - 2MOL1 C 2834 2.345 3.257 0.283 - 2MOL1 Cl 2835 2.393 3.277 0.113 - 2MOL1 Cl 2836 2.431 3.372 0.386 - 2MOL1 H 2837 2.372 3.156 0.314 - 2MOL1 Cl 2838 2.619 4.215 1.551 - 2MOL1 C 2839 2.678 4.258 1.390 - 2MOL1 Cl 2840 2.732 4.114 1.302 - 2MOL1 Cl 2841 2.553 4.344 1.298 - 2MOL1 H 2842 2.764 4.326 1.402 - 2MOL1 Cl 2843 1.400 0.943 3.980 - 2MOL1 C 2844 1.565 0.910 3.923 - 2MOL1 Cl 2845 1.662 1.058 3.922 - 2MOL1 Cl 2846 1.641 0.786 4.024 - 2MOL1 H 2847 1.559 0.872 3.821 - 2MOL1 Cl 2848 1.796 1.071 2.924 - 2MOL1 C 2849 1.631 1.125 2.893 - 2MOL1 Cl 2850 1.622 1.216 2.741 - 2MOL1 Cl 2851 1.519 0.987 2.890 - 2MOL1 H 2852 1.601 1.192 2.974 - 2MOL1 Cl 2853 1.931 3.249 3.319 - 2MOL1 C 2854 2.008 3.190 3.468 - 2MOL1 Cl 2855 2.097 3.321 3.548 - 2MOL1 Cl 2856 1.887 3.122 3.578 - 2MOL1 H 2857 2.078 3.112 3.441 - 2MOL1 Cl 2858 3.680 4.317 3.117 - 2MOL1 C 2859 3.837 4.295 3.038 - 2MOL1 Cl 2860 3.969 4.332 3.150 - 2MOL1 Cl 2861 3.853 4.130 2.976 - 2MOL1 H 2862 3.843 4.364 2.954 - 2MOL1 Cl 2863 2.601 5.173 0.334 - 2MOL1 C 2864 2.688 5.129 0.481 - 2MOL1 Cl 2865 2.716 5.272 0.582 - 2MOL1 Cl 2866 2.600 5.005 0.572 - 2MOL1 H 2867 2.786 5.088 0.453 - 2MOL1 Cl 2868 1.739 3.870 3.966 - 2MOL1 C 2869 1.643 3.820 4.105 - 2MOL1 Cl 2870 1.570 3.960 4.185 - 2MOL1 Cl 2871 1.518 3.704 4.056 - 2MOL1 H 2872 1.709 3.770 4.177 - 2MOL1 Cl 2873 2.244 2.164 1.241 - 2MOL1 C 2874 2.372 2.253 1.326 - 2MOL1 Cl 2875 2.308 2.404 1.393 - 2MOL1 Cl 2876 2.443 2.153 1.454 - 2MOL1 H 2877 2.450 2.278 1.253 - 2MOL1 Cl 2878 3.200 0.151 3.640 - 2MOL1 C 2879 3.084 0.173 3.773 - 2MOL1 Cl 2880 2.963 0.295 3.731 - 2MOL1 Cl 2881 3.006 0.019 3.813 - 2MOL1 H 2882 3.139 0.207 3.861 - 2MOL1 Cl 2883 2.019 1.335 2.276 - 2MOL1 C 2884 2.068 1.266 2.121 - 2MOL1 Cl 2885 2.228 1.192 2.133 - 2MOL1 Cl 2886 1.949 1.148 2.064 - 2MOL1 H 2887 2.074 1.347 2.047 - 2MOL1 Cl 2888 2.198 2.713 0.236 - 2MOL1 C 2889 2.286 2.858 0.287 - 2MOL1 Cl 2890 2.191 2.950 0.404 - 2MOL1 Cl 2891 2.444 2.815 0.354 - 2MOL1 H 2892 2.302 2.921 0.199 - 2MOL1 Cl 2893 3.446 2.636 4.265 - 2MOL1 C 2894 3.573 2.561 4.363 - 2MOL1 Cl 2895 3.517 2.534 4.529 - 2MOL1 Cl 2896 3.627 2.409 4.289 - 2MOL1 H 2897 3.658 2.629 4.366 - 2MOL1 Cl 2898 0.960 0.404 1.920 - 2MOL1 C 2899 0.788 0.384 1.958 - 2MOL1 Cl 2900 0.724 0.530 2.034 - 2MOL1 Cl 2901 0.696 0.344 1.812 - 2MOL1 H 2902 0.779 0.301 2.029 - 2MOL1 Cl 2903 4.363 4.967 0.914 - 2MOL1 C 2904 4.279 4.859 0.802 - 2MOL1 Cl 2905 4.146 4.944 0.721 - 2MOL1 Cl 2906 4.391 4.792 0.682 - 2MOL1 H 2907 4.237 4.776 0.860 - 2MOL1 Cl 2908 0.128 4.480 1.128 - 2MOL1 C 2909 0.247 4.356 1.084 - 2MOL1 Cl 2910 0.411 4.412 1.121 - 2MOL1 Cl 2911 0.212 4.204 1.168 - 2MOL1 H 2912 0.240 4.338 0.977 - 2MOL1 Cl 2913 2.289 2.523 3.779 - 2MOL1 C 2914 2.193 2.376 3.761 - 2MOL1 Cl 2915 2.179 2.291 3.916 - 2MOL1 Cl 2916 2.033 2.413 3.695 - 2MOL1 H 2917 2.245 2.310 3.690 - 2MOL1 Cl 2918 0.727 4.054 1.137 - 2MOL1 C 2919 0.615 4.044 1.274 - 2MOL1 Cl 2920 0.691 3.960 1.410 - 2MOL1 Cl 2921 0.562 4.206 1.322 - 2MOL1 H 2922 0.528 3.987 1.243 - 2MOL1 Cl 2923 1.240 3.904 0.498 - 2MOL1 C 2924 1.372 3.861 0.389 - 2MOL1 Cl 2925 1.338 3.919 0.225 - 2MOL1 Cl 2926 1.525 3.927 0.448 - 2MOL1 H 2927 1.380 3.752 0.385 - 2MOL1 Cl 2928 3.154 2.282 2.546 - 2MOL1 C 2929 3.196 2.110 2.550 - 2MOL1 Cl 2930 3.155 2.039 2.708 - 2MOL1 Cl 2931 3.114 2.023 2.420 - 2MOL1 H 2932 3.304 2.100 2.535 - 2MOL1 Cl 2933 2.053 2.687 2.579 - 2MOL1 C 2934 1.896 2.758 2.541 - 2MOL1 Cl 2935 1.808 2.658 2.424 - 2MOL1 Cl 2936 1.800 2.780 2.689 - 2MOL1 H 2937 1.912 2.857 2.496 - 2MOL1 Cl 2938 3.323 4.982 2.124 - 2MOL1 C 2939 3.408 5.137 2.110 - 2MOL1 Cl 2940 3.544 5.124 1.997 - 2MOL1 Cl 2941 3.296 5.264 2.059 - 2MOL1 H 2942 3.447 5.163 2.208 - 2MOL1 Cl 2943 0.837 2.634 4.376 - 2MOL1 C 2944 0.992 2.566 4.426 - 2MOL1 Cl 2945 1.085 2.512 4.285 - 2MOL1 Cl 2946 1.085 2.684 4.520 - 2MOL1 H 2947 0.972 2.479 4.490 - 2MOL1 Cl 2948 4.533 3.781 5.005 - 2MOL1 C 2949 4.644 3.904 4.942 - 2MOL1 Cl 2950 4.702 3.858 4.781 - 2MOL1 Cl 2951 4.566 4.063 4.937 - 2MOL1 H 2952 4.731 3.910 5.009 - 2MOL1 Cl 2953 5.012 2.037 4.116 - 2MOL1 C 2954 4.918 1.895 4.164 - 2MOL1 Cl 2955 4.806 1.848 4.035 - 2MOL1 Cl 2956 5.026 1.760 4.205 - 2MOL1 H 2957 4.860 1.920 4.253 - 2MOL1 Cl 2958 4.057 2.328 2.665 - 2MOL1 C 2959 4.114 2.299 2.830 - 2MOL1 Cl 2960 3.977 2.275 2.940 - 2MOL1 Cl 2961 4.222 2.159 2.835 - 2MOL1 H 2962 4.170 2.387 2.863 - 2MOL1 Cl 2963 1.420 2.666 5.207 - 2MOL1 C 2964 1.455 2.836 5.174 - 2MOL1 Cl 2965 1.428 2.935 5.318 - 2MOL1 Cl 2966 1.621 2.855 5.115 - 2MOL1 H 2967 1.387 2.870 5.095 - 2MOL1 Cl 2968 3.822 2.092 3.042 - 2MOL1 C 2969 3.684 2.166 3.124 - 2MOL1 Cl 2970 3.536 2.146 3.028 - 2MOL1 Cl 2971 3.663 2.098 3.286 - 2MOL1 H 2972 3.704 2.273 3.134 - 2MOL1 Cl 2973 2.687 4.812 1.122 - 2MOL1 C 2974 2.776 4.867 0.979 - 2MOL1 Cl 2975 2.756 4.753 0.845 - 2MOL1 Cl 2976 2.724 5.029 0.931 - 2MOL1 H 2977 2.883 4.872 1.005 - 2MOL1 Cl 2978 1.646 3.916 0.717 - 2MOL1 C 2979 1.669 3.860 0.883 - 2MOL1 Cl 2980 1.518 3.792 0.947 - 2MOL1 Cl 2981 1.800 3.741 0.892 - 2MOL1 H 2982 1.696 3.946 0.945 - 2MOL1 Cl 2983 5.127 3.057 5.165 - 2MOL1 C 2984 5.073 3.224 5.143 - 2MOL1 Cl 2985 5.084 3.271 4.972 - 2MOL1 Cl 2986 4.907 3.244 5.202 - 2MOL1 H 2987 5.138 3.290 5.201 - 2MOL1 Cl 2988 2.991 5.188 3.069 - 2MOL1 C 2989 2.930 5.023 3.091 - 2MOL1 Cl 2990 2.754 5.018 3.067 - 2MOL1 Cl 2991 3.011 4.912 2.981 - 2MOL1 H 2992 2.952 4.992 3.194 - 2MOL1 Cl 2993 4.763 3.818 3.484 - 2MOL1 C 2994 4.819 3.875 3.642 - 2MOL1 Cl 2995 4.726 4.016 3.694 - 2MOL1 Cl 2996 4.808 3.746 3.763 - 2MOL1 H 2997 4.924 3.904 3.633 - 2MOL1 Cl 2998 1.451 0.956 3.178 - 2MOL1 C 2999 1.609 0.910 3.244 - 2MOL1 Cl 3000 1.673 0.768 3.160 - 2MOL1 Cl 3001 1.723 1.045 3.233 - 2MOL1 H 3002 1.596 0.885 3.349 - 2MOL1 Cl 3003 3.463 2.772 4.558 - 2MOL1 C 3004 3.314 2.676 4.565 - 2MOL1 Cl 3005 3.328 2.548 4.686 - 2MOL1 Cl 3006 3.175 2.779 4.599 - 2MOL1 H 3007 3.299 2.629 4.467 - 2MOL1 Cl 3008 2.382 4.120 0.713 - 2MOL1 C 3009 2.386 4.272 0.622 - 2MOL1 Cl 3010 2.392 4.240 0.448 - 2MOL1 Cl 3011 2.246 4.373 0.662 - 2MOL1 H 3012 2.477 4.327 0.650 - 2MOL1 Cl 3013 3.142 1.691 0.162 - 2MOL1 C 3014 3.242 1.608 0.282 - 2MOL1 Cl 3015 3.188 1.648 0.446 - 2MOL1 Cl 3016 3.238 1.433 0.256 - 2MOL1 H 3017 3.345 1.642 0.270 - 2MOL1 Cl 3018 2.259 1.646 4.156 - 2MOL1 C 3019 2.393 1.757 4.124 - 2MOL1 Cl 3020 2.467 1.722 3.967 - 2MOL1 Cl 3021 2.338 1.925 4.132 - 2MOL1 H 3022 2.469 1.742 4.201 - 2MOL1 Cl 3023 1.380 1.195 2.657 - 2MOL1 C 3024 1.281 1.050 2.635 - 2MOL1 Cl 3025 1.131 1.088 2.548 - 2MOL1 Cl 3026 1.372 0.924 2.550 - 2MOL1 H 3027 1.254 1.011 2.734 - 2MOL1 Cl 3028 2.929 4.439 5.174 - 2MOL1 C 3029 2.808 4.321 5.121 - 2MOL1 Cl 3030 2.700 4.393 5.000 - 2MOL1 Cl 3031 2.887 4.176 5.056 - 2MOL1 H 3032 2.748 4.292 5.208 - 2MOL1 Cl 3033 2.157 4.658 1.532 - 2MOL1 C 3034 2.280 4.532 1.552 - 2MOL1 Cl 3035 2.234 4.386 1.464 - 2MOL1 Cl 3036 2.438 4.590 1.498 - 2MOL1 H 3037 2.287 4.508 1.659 - 2MOL1 Cl 3038 1.078 2.426 5.062 - 2MOL1 C 3039 0.970 2.539 5.143 - 2MOL1 Cl 3040 0.806 2.527 5.077 - 2MOL1 Cl 3041 0.969 2.510 5.318 - 2MOL1 H 3042 1.006 2.641 5.126 - 2MOL1 Cl 3043 1.730 1.350 1.883 - 2MOL1 C 3044 1.661 1.188 1.863 - 2MOL1 Cl 3045 1.643 1.148 1.691 - 2MOL1 Cl 3046 1.761 1.067 1.945 - 2MOL1 H 3047 1.562 1.187 1.909 - 2MOL1 Cl 3048 0.539 3.528 3.802 - 2MOL1 C 3049 0.511 3.619 3.653 - 2MOL1 Cl 3050 0.664 3.645 3.566 - 2MOL1 Cl 3051 0.394 3.535 3.550 - 2MOL1 H 3052 0.470 3.717 3.680 - 2MOL1 Cl 3053 0.182 0.000 3.870 - 2MOL1 C 3054 0.297 0.123 3.813 - 2MOL1 Cl 3055 0.424 0.049 3.714 - 2MOL1 Cl 3056 0.212 0.249 3.722 - 2MOL1 H 3057 0.344 0.169 3.900 - 2MOL1 Cl 3058 4.132 5.252 3.394 - 2MOL1 C 3059 4.273 5.209 3.296 - 2MOL1 Cl 3060 4.402 5.142 3.398 - 2MOL1 Cl 3061 4.229 5.094 3.169 - 2MOL1 H 3062 4.311 5.300 3.248 - 2MOL1 Cl 3063 3.168 3.870 1.559 - 2MOL1 C 3064 3.257 4.022 1.547 - 2MOL1 Cl 3065 3.276 4.096 1.707 - 2MOL1 Cl 3066 3.416 3.995 1.472 - 2MOL1 H 3067 3.200 4.090 1.484 - 2MOL1 Cl 3068 4.524 4.238 3.940 - 2MOL1 C 3069 4.615 4.297 3.800 - 2MOL1 Cl 3070 4.506 4.331 3.665 - 2MOL1 Cl 3071 4.708 4.442 3.843 - 2MOL1 H 3072 4.685 4.219 3.770 - 2MOL1 Cl 3073 0.900 3.656 0.578 - 2MOL1 C 3074 0.829 3.762 0.455 - 2MOL1 Cl 3075 0.678 3.834 0.515 - 2MOL1 Cl 3076 0.943 3.889 0.409 - 2MOL1 H 3077 0.806 3.703 0.367 - 2MOL1 Cl 3078 4.936 2.314 5.118 - 2MOL1 C 3079 5.110 2.347 5.107 - 2MOL1 Cl 3080 5.189 2.231 4.999 - 2MOL1 Cl 3081 5.138 2.513 5.052 - 2MOL1 H 3082 5.153 2.336 5.207 - 2MOL1 Cl 3083 1.131 5.178 2.432 - 2MOL1 C 3084 1.001 5.194 2.552 - 2MOL1 Cl 3085 0.890 5.324 2.506 - 2MOL1 Cl 3086 0.914 5.041 2.572 - 2MOL1 H 3087 1.047 5.221 2.648 - 2MOL1 Cl 3088 1.144 1.164 4.149 - 2MOL1 C 3089 0.995 1.252 4.183 - 2MOL1 Cl 3090 0.889 1.157 4.288 - 2MOL1 Cl 3091 1.031 1.409 4.258 - 2MOL1 H 3092 0.943 1.270 4.089 - 2MOL1 Cl 3093 3.892 2.656 4.386 - 2MOL1 C 3094 3.900 2.709 4.217 - 2MOL1 Cl 3095 3.863 2.575 4.108 - 2MOL1 Cl 3096 3.790 2.845 4.188 - 2MOL1 H 3097 4.002 2.743 4.197 - 2MOL1 Cl 3098 2.138 3.459 5.210 - 2MOL1 C 3099 2.301 3.516 5.171 - 2MOL1 Cl 3100 2.303 3.693 5.154 - 2MOL1 Cl 3101 2.417 3.465 5.294 - 2MOL1 H 3102 2.331 3.472 5.075 - 2MOL1 Cl 3103 1.366 0.701 1.154 - 2MOL1 C 3104 1.291 0.556 1.087 - 2MOL1 Cl 3105 1.394 0.414 1.112 - 2MOL1 Cl 3106 1.131 0.530 1.160 - 2MOL1 H 3107 1.278 0.570 0.980 - 2MOL1 Cl 3108 0.484 3.696 0.698 - 2MOL1 C 3109 0.395 3.673 0.546 - 2MOL1 Cl 3110 0.468 3.543 0.451 - 2MOL1 Cl 3111 0.224 3.640 0.579 - 2MOL1 H 3112 0.402 3.766 0.488 - 2MOL1 Cl 3113 3.221 1.558 3.492 - 2MOL1 C 3114 3.222 1.725 3.435 - 2MOL1 Cl 3115 3.310 1.739 3.282 - 2MOL1 Cl 3116 3.056 1.785 3.418 - 2MOL1 H 3117 3.272 1.787 3.510 - 2MOL1 Cl 3118 2.974 4.767 0.264 - 2MOL1 C 3119 2.812 4.733 0.327 - 2MOL1 Cl 3120 2.716 4.882 0.334 - 2MOL1 Cl 3121 2.731 4.611 0.228 - 2MOL1 H 3122 2.822 4.694 0.428 - 2MOL1 Cl 3123 3.498 3.441 3.320 - 2MOL1 C 3124 3.641 3.511 3.399 - 2MOL1 Cl 3125 3.594 3.641 3.510 - 2MOL1 Cl 3126 3.731 3.385 3.486 - 2MOL1 H 3127 3.706 3.553 3.322 - 2MOL1 Cl 3128 3.130 4.036 1.007 - 2MOL1 C 3129 2.968 3.982 0.958 - 2MOL1 Cl 3130 2.963 3.949 0.785 - 2MOL1 Cl 3131 2.920 3.839 1.051 - 2MOL1 H 3132 2.898 4.063 0.980 - 2MOL1 Cl 3133 4.499 4.199 1.184 - 2MOL1 C 3134 4.477 4.374 1.163 - 2MOL1 Cl 3135 4.619 4.445 1.085 - 2MOL1 Cl 3136 4.331 4.408 1.069 - 2MOL1 H 3137 4.466 4.419 1.262 - 2MOL1 Cl 3138 4.501 3.181 0.415 - 2MOL1 C 3139 4.564 3.077 0.286 - 2MOL1 Cl 3140 4.435 3.030 0.175 - 2MOL1 Cl 3141 4.695 3.159 0.199 - 2MOL1 H 3142 4.605 2.987 0.332 - 2MOL1 Cl 3143 2.854 0.847 2.222 - 2MOL1 C 3144 2.875 1.019 2.255 - 2MOL1 Cl 3145 2.742 1.080 2.356 - 2MOL1 Cl 3146 3.031 1.049 2.333 - 2MOL1 H 3147 2.873 1.073 2.160 - 2MOL1 Cl 3148 3.279 4.609 3.050 - 2MOL1 C 3149 3.450 4.623 3.006 - 2MOL1 Cl 3150 3.533 4.469 3.032 - 2MOL1 Cl 3151 3.467 4.674 2.837 - 2MOL1 H 3152 3.496 4.698 3.070 - 2MOL1 Cl 3153 3.698 3.345 3.973 - 2MOL1 C 3154 3.757 3.509 3.942 - 2MOL1 Cl 3155 3.896 3.505 3.832 - 2MOL1 Cl 3156 3.628 3.610 3.875 - 2MOL1 H 3157 3.789 3.553 4.037 - 2MOL1 Cl 3158 4.232 0.165 0.198 - 2MOL1 C 3159 4.175 0.331 0.215 - 2MOL1 Cl 3160 4.293 0.444 0.145 - 2MOL1 Cl 3161 4.017 0.351 0.138 - 2MOL1 H 3162 4.165 0.354 0.321 - 2MOL1 Cl 3163 3.377 3.133 3.500 - 2MOL1 C 3164 3.201 3.121 3.482 - 2MOL1 Cl 3165 3.136 3.269 3.411 - 2MOL1 Cl 3166 3.158 2.980 3.384 - 2MOL1 H 3167 3.158 3.108 3.582 - 2MOL1 Cl 3168 0.641 2.456 2.046 - 2MOL1 C 3169 0.641 2.597 1.938 - 2MOL1 Cl 3170 0.754 2.720 1.997 - 2MOL1 Cl 3171 0.683 2.548 1.773 - 2MOL1 H 3172 0.541 2.640 1.937 - 2MOL1 Cl 3173 5.114 4.459 3.004 - 2MOL1 C 3174 5.188 4.298 2.998 - 2MOL1 Cl 3175 5.340 4.295 3.088 - 2MOL1 Cl 3176 5.076 4.176 3.060 - 2MOL1 H 3177 5.209 4.274 2.893 - 2MOL1 Cl 3178 2.266 3.524 1.673 - 2MOL1 C 3179 2.294 3.494 1.501 - 2MOL1 Cl 3180 2.466 3.506 1.462 - 2MOL1 Cl 3181 2.230 3.335 1.455 - 2MOL1 H 3182 2.240 3.570 1.444 - 2MOL1 Cl 3183 5.059 1.355 2.278 - 2MOL1 C 3184 5.064 1.404 2.448 - 2MOL1 Cl 3185 5.094 1.264 2.552 - 2MOL1 Cl 3186 5.187 1.529 2.473 - 2MOL1 H 3187 4.966 1.446 2.474 - 2MOL1 Cl 3188 4.304 3.153 4.137 - 2MOL1 C 3189 4.186 3.130 4.008 - 2MOL1 Cl 3190 4.261 3.051 3.868 - 2MOL1 Cl 3191 4.048 3.036 4.066 - 2MOL1 H 3192 4.150 3.228 3.976 - 2MOL1 Cl 3193 1.607 3.356 3.416 - 2MOL1 C 3194 1.609 3.525 3.470 - 2MOL1 Cl 3195 1.674 3.537 3.634 - 2MOL1 Cl 3196 1.704 3.625 3.358 - 2MOL1 H 3197 1.506 3.562 3.470 - 2MOL1 Cl 3198 2.469 3.436 2.612 - 2MOL1 C 3199 2.537 3.272 2.618 - 2MOL1 Cl 3200 2.454 3.166 2.503 - 2MOL1 Cl 3201 2.711 3.276 2.586 - 2MOL1 H 3202 2.521 3.233 2.719 - 2MOL1 Cl 3203 1.857 2.981 0.265 - 2MOL1 C 3204 1.932 2.867 0.153 - 2MOL1 Cl 3205 1.815 2.812 0.032 - 2MOL1 Cl 3206 2.073 2.942 0.074 - 2MOL1 H 3207 1.967 2.781 0.209 - 2MOL1 Cl 3208 4.809 0.697 3.002 - 2MOL1 C 3209 4.837 0.809 2.867 - 2MOL1 Cl 3210 4.727 0.948 2.878 - 2MOL1 Cl 3211 5.006 0.863 2.866 - 2MOL1 H 3212 4.817 0.757 2.774 - 2MOL1 Cl 3213 4.722 2.144 1.265 - 2MOL1 C 3214 4.877 2.058 1.278 - 2MOL1 Cl 3215 4.929 2.000 1.119 - 2MOL1 Cl 3216 5.000 2.163 1.349 - 2MOL1 H 3217 4.862 1.972 1.343 - 2MOL1 Cl 3218 3.132 3.873 0.361 - 2MOL1 C 3219 3.224 4.020 0.329 - 2MOL1 Cl 3220 3.348 3.991 0.206 - 2MOL1 Cl 3221 3.116 4.152 0.278 - 2MOL1 H 3222 3.274 4.050 0.421 - 2MOL1 Cl 3223 2.889 4.093 3.558 - 2MOL1 C 3224 2.722 4.071 3.610 - 2MOL1 Cl 3225 2.703 3.917 3.696 - 2MOL1 Cl 3226 2.670 4.207 3.712 - 2MOL1 H 3227 2.658 4.069 3.521 - 2MOL1 Cl 3228 2.130 4.552 2.340 - 2MOL1 C 3229 2.034 4.595 2.197 - 2MOL1 Cl 3230 1.909 4.713 2.239 - 2MOL1 Cl 3231 2.139 4.659 2.069 - 2MOL1 H 3232 1.985 4.505 2.160 - 2MOL1 Cl 3233 1.672 1.775 0.860 - 2MOL1 C 3234 1.593 1.797 0.703 - 2MOL1 Cl 3235 1.649 1.674 0.588 - 2MOL1 Cl 3236 1.417 1.790 0.721 - 2MOL1 H 3237 1.621 1.895 0.665 - 2MOL1 Cl 3238 0.097 2.884 4.398 - 2MOL1 C 3239 0.244 2.804 4.340 - 2MOL1 Cl 3240 0.336 2.736 4.475 - 2MOL1 Cl 3241 0.203 2.677 4.222 - 2MOL1 H 3242 0.306 2.878 4.290 - 2MOL1 Cl 3243 0.365 1.589 4.706 - 2MOL1 C 3244 0.534 1.641 4.722 - 2MOL1 Cl 3245 0.620 1.537 4.837 - 2MOL1 Cl 3246 0.614 1.639 4.564 - 2MOL1 H 3247 0.535 1.743 4.760 - 2MOL1 Cl 3248 5.010 3.009 0.585 - 2MOL1 C 3249 4.923 2.927 0.715 - 2MOL1 Cl 3250 4.942 3.015 0.868 - 2MOL1 Cl 3251 4.752 2.910 0.674 - 2MOL1 H 3252 4.966 2.827 0.727 - 2MOL1 Cl 3253 2.247 4.273 4.969 - 2MOL1 C 3254 2.189 4.222 4.810 - 2MOL1 Cl 3255 2.101 4.353 4.729 - 2MOL1 Cl 3256 2.325 4.167 4.709 - 2MOL1 H 3257 2.121 4.138 4.823 - 2MOL1 Cl 3258 3.016 3.679 3.206 - 2MOL1 C 3259 3.095 3.521 3.214 - 2MOL1 Cl 3260 3.033 3.415 3.086 - 2MOL1 Cl 3261 3.271 3.538 3.201 - 2MOL1 H 3262 3.072 3.475 3.310 - 2MOL1 Cl 3263 3.117 4.381 0.349 - 2MOL1 C 3264 2.955 4.343 0.411 - 2MOL1 Cl 3265 2.945 4.375 0.584 - 2MOL1 Cl 3266 2.833 4.436 0.323 - 2MOL1 H 3267 2.936 4.237 0.394 - 2MOL1 Cl 3268 3.272 4.526 0.444 - 2MOL1 C 3269 3.444 4.494 0.469 - 2MOL1 Cl 3270 3.490 4.527 0.637 - 2MOL1 Cl 3271 3.483 4.326 0.426 - 2MOL1 H 3272 3.501 4.560 0.404 - 2MOL1 Cl 3273 2.369 3.927 0.989 - 2MOL1 C 3274 2.375 3.752 1.020 - 2MOL1 Cl 3275 2.541 3.693 1.011 - 2MOL1 Cl 3276 2.304 3.715 1.178 - 2MOL1 H 3277 2.316 3.702 0.944 - 2MOL1 Cl 3278 4.123 3.754 3.801 - 2MOL1 C 3279 4.081 3.912 3.733 - 2MOL1 Cl 3280 3.959 3.992 3.834 - 2MOL1 Cl 3281 4.225 4.013 3.717 - 2MOL1 H 3282 4.038 3.897 3.633 - 2MOL1 Cl 3283 4.271 0.422 3.682 - 2MOL1 C 3284 4.197 0.315 3.562 - 2MOL1 Cl 3285 4.033 0.271 3.612 - 2MOL1 Cl 3286 4.196 0.391 3.402 - 2MOL1 H 3287 4.257 0.223 3.557 - 2MOL1 Cl 3288 2.339 2.547 3.417 - 2MOL1 C 3289 2.448 2.684 3.443 - 2MOL1 Cl 3290 2.373 2.803 3.552 - 2MOL1 Cl 3291 2.603 2.629 3.508 - 2MOL1 H 3292 2.466 2.733 3.347 - 2MOL1 Cl 3293 4.912 4.715 2.564 - 2MOL1 C 3294 5.040 4.651 2.668 - 2MOL1 Cl 3295 4.980 4.629 2.834 - 2MOL1 Cl 3296 5.102 4.498 2.604 - 2MOL1 H 3297 5.122 4.723 2.670 - 2MOL1 Cl 3298 2.538 0.796 2.030 - 2MOL1 C 3299 2.368 0.840 2.057 - 2MOL1 Cl 3300 2.291 0.725 2.167 - 2MOL1 Cl 3301 2.356 1.005 2.121 - 2MOL1 H 3302 2.316 0.836 1.961 - 2MOL1 Cl 3303 0.417 2.393 2.980 - 2MOL1 C 3304 0.266 2.384 3.072 - 2MOL1 Cl 3305 0.173 2.242 3.023 - 2MOL1 Cl 3306 0.300 2.380 3.246 - 2MOL1 H 3307 0.207 2.473 3.050 - 2MOL1 Cl 3308 1.162 4.199 1.154 - 2MOL1 C 3309 1.090 4.048 1.096 - 2MOL1 Cl 3310 1.215 3.932 1.048 - 2MOL1 Cl 3311 0.985 3.978 1.221 - 2MOL1 H 3312 1.028 4.070 1.008 - 2MOL1 Cl 3313 2.526 2.959 0.728 - 2MOL1 C 3314 2.679 3.044 0.707 - 2MOL1 Cl 3315 2.654 3.201 0.629 - 2MOL1 Cl 3316 2.760 3.066 0.864 - 2MOL1 H 3317 2.744 2.984 0.643 - 2MOL1 Cl 3318 0.619 0.755 1.078 - 2MOL1 C 3319 0.712 0.615 1.021 - 2MOL1 Cl 3320 0.727 0.493 1.148 - 2MOL1 Cl 3321 0.637 0.546 0.876 - 2MOL1 H 3322 0.812 0.650 0.994 - 2MOL1 Cl 3323 5.182 2.064 3.272 - 2MOL1 C 3324 5.034 2.147 3.224 - 2MOL1 Cl 3325 5.069 2.275 3.106 - 2MOL1 Cl 3326 4.916 2.032 3.158 - 2MOL1 H 3327 4.990 2.194 3.313 - 2MOL1 Cl 3328 2.527 1.181 3.468 - 2MOL1 C 3329 2.534 1.009 3.508 - 2MOL1 Cl 3330 2.689 0.970 3.585 - 2MOL1 Cl 3331 2.399 0.964 3.613 - 2MOL1 H 3332 2.527 0.952 3.415 - 2MOL1 Cl 3333 5.144 0.973 2.395 - 2MOL1 C 3334 5.082 1.004 2.232 - 2MOL1 Cl 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3.508 2.181 4.755 + 2MOL1 C 1724 3.637 2.187 4.876 + 2MOL1 Cl 1725 3.794 2.219 4.800 + 2MOL1 Cl 1726 3.602 2.309 4.999 + 2MOL1 H 1727 3.643 2.089 4.926 + 2MOL1 Cl 1728 4.968 4.155 2.512 + 2MOL1 C 1729 4.858 4.277 2.577 + 2MOL1 Cl 1730 4.782 4.369 2.446 + 2MOL1 Cl 1731 4.735 4.202 2.680 + 2MOL1 H 1732 4.917 4.346 2.639 + 2MOL1 Cl 1733 5.117 3.274 2.392 + 2MOL1 C 1734 5.070 3.114 2.451 + 2MOL1 Cl 1735 5.177 3.062 2.583 + 2MOL1 Cl 1736 4.901 3.114 2.504 + 2MOL1 H 1737 5.080 3.043 2.369 + 2MOL1 Cl 1738 1.516 2.468 0.966 + 2MOL1 C 1739 1.429 2.320 0.926 + 2MOL1 Cl 1740 1.539 2.181 0.924 + 2MOL1 Cl 1741 1.296 2.292 1.041 + 2MOL1 H 1742 1.386 2.331 0.826 + 2MOL1 Cl 1743 1.047 2.031 4.195 + 2MOL1 C 1744 1.136 2.050 4.044 + 2MOL1 Cl 1745 1.290 1.962 4.050 + 2MOL1 Cl 1746 1.039 1.995 3.906 + 2MOL1 H 1747 1.158 2.156 4.030 + 2MOL1 Cl 1748 4.210 3.455 1.262 + 2MOL1 C 1749 4.084 3.577 1.289 + 2MOL1 Cl 1750 3.962 3.516 1.403 + 2MOL1 Cl 1751 4.156 3.727 1.349 + 2MOL1 H 1752 4.035 3.598 1.194 + 2MOL1 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2.856 3.436 + 2MOL1 Cl 1813 5.067 1.746 1.708 + 2MOL1 C 1814 5.027 1.918 1.715 + 2MOL1 Cl 1815 4.939 1.967 1.569 + 2MOL1 Cl 1816 4.932 1.953 1.860 + 2MOL1 H 1817 5.120 1.975 1.720 + 2MOL1 Cl 1818 1.601 1.430 3.474 + 2MOL1 C 1819 1.776 1.452 3.483 + 2MOL1 Cl 1820 1.857 1.297 3.515 + 2MOL1 Cl 1821 1.838 1.524 3.334 + 2MOL1 H 1822 1.798 1.520 3.566 + 2MOL1 Cl 1823 3.393 4.276 2.101 + 2MOL1 C 1824 3.430 4.179 2.245 + 2MOL1 Cl 1825 3.386 4.267 2.392 + 2MOL1 Cl 1826 3.345 4.024 2.238 + 2MOL1 H 1827 3.537 4.160 2.247 + 2MOL1 Cl 1828 2.103 3.726 0.562 + 2MOL1 C 1829 2.064 3.571 0.485 + 2MOL1 Cl 1830 1.926 3.589 0.376 + 2MOL1 Cl 1831 2.205 3.509 0.397 + 2MOL1 H 1832 2.038 3.500 0.563 + 2MOL1 Cl 1833 4.505 2.254 3.211 + 2MOL1 C 1834 4.637 2.140 3.241 + 2MOL1 Cl 1835 4.736 2.194 3.378 + 2MOL1 Cl 1836 4.575 1.977 3.269 + 2MOL1 H 1837 4.701 2.138 3.152 + 2MOL1 Cl 1838 2.359 3.758 1.422 + 2MOL1 C 1839 2.418 3.923 1.402 + 2MOL1 Cl 1840 2.560 3.927 1.296 + 2MOL1 Cl 1841 2.290 4.028 1.338 + 2MOL1 H 1842 2.448 3.962 1.501 + 2MOL1 Cl 1843 0.920 4.849 4.653 + 2MOL1 C 1844 1.049 4.928 4.746 + 2MOL1 Cl 1845 1.208 4.875 4.690 + 2MOL1 Cl 1846 1.034 5.105 4.734 + 2MOL1 H 1847 1.038 4.900 4.851 + 2MOL1 Cl 1848 3.534 3.164 3.591 + 2MOL1 C 1849 3.666 3.244 3.677 + 2MOL1 Cl 1850 3.605 3.380 3.773 + 2MOL1 Cl 1851 3.753 3.129 3.780 + 2MOL1 H 1852 3.737 3.284 3.603 + 2MOL1 Cl 1853 3.643 3.715 1.258 + 2MOL1 C 1854 3.787 3.817 1.250 + 2MOL1 Cl 1855 3.828 3.854 1.082 + 2MOL1 Cl 1856 3.764 3.966 1.343 + 2MOL1 H 1857 3.871 3.762 1.294 + 2MOL1 Cl 1858 2.643 1.286 4.092 + 2MOL1 C 1859 2.535 1.292 3.952 + 2MOL1 Cl 1860 2.369 1.323 4.003 + 2MOL1 Cl 1861 2.589 1.416 3.837 + 2MOL1 H 1862 2.539 1.195 3.901 + 2MOL1 Cl 1863 2.007 3.723 4.859 + 2MOL1 C 1864 2.114 3.594 4.916 + 2MOL1 Cl 1865 2.050 3.435 4.870 + 2MOL1 Cl 1866 2.278 3.617 4.853 + 2MOL1 H 1867 2.118 3.599 5.025 + 2MOL1 Cl 1868 4.238 3.921 3.082 + 2MOL1 C 1869 4.286 3.783 3.182 + 2MOL1 Cl 1870 4.438 3.816 3.266 + 2MOL1 Cl 1871 4.158 3.743 3.298 + 2MOL1 H 1872 4.300 3.697 3.116 + 2MOL1 Cl 1873 3.105 1.423 5.052 + 2MOL1 C 1874 3.088 1.592 5.002 + 2MOL1 Cl 1875 3.177 1.623 4.852 + 2MOL1 Cl 1876 2.916 1.634 4.982 + 2MOL1 H 1877 3.129 1.656 5.080 + 2MOL1 Cl 1878 0.661 0.772 4.012 + 2MOL1 C 1879 0.659 0.628 4.116 + 2MOL1 Cl 1880 0.495 0.596 4.176 + 2MOL1 Cl 1881 0.722 0.488 4.029 + 2MOL1 H 1882 0.724 0.647 4.202 + 2MOL1 Cl 1883 3.703 0.805 2.055 + 2MOL1 C 1884 3.571 0.921 2.033 + 2MOL1 Cl 1885 3.437 0.847 1.944 + 2MOL1 Cl 1886 3.515 0.982 2.190 + 2MOL1 H 1887 3.608 1.006 1.975 + 2MOL1 Cl 1888 2.920 0.272 2.639 + 2MOL1 C 1889 2.834 0.143 2.552 + 2MOL1 Cl 1890 2.744 0.209 2.415 + 2MOL1 Cl 1891 2.948 0.018 2.498 + 2MOL1 H 1892 2.763 0.097 2.621 + 2MOL1 Cl 1893 2.609 4.560 2.639 + 2MOL1 C 1894 2.698 4.578 2.487 + 2MOL1 Cl 1895 2.668 4.440 2.380 + 2MOL1 Cl 1896 2.653 4.730 2.406 + 2MOL1 H 1897 2.805 4.581 2.510 + 2MOL1 Cl 1898 0.828 0.930 2.332 + 2MOL1 C 1899 0.877 1.009 2.182 + 2MOL1 Cl 1900 1.045 1.063 2.191 + 2MOL1 Cl 1901 0.853 0.900 2.044 + 2MOL1 H 1902 0.814 1.097 2.167 + 2MOL1 Cl 1903 2.526 4.443 3.131 + 2MOL1 C 1904 2.358 4.404 3.169 + 2MOL1 Cl 1905 2.349 4.272 3.286 + 2MOL1 Cl 1906 2.273 4.547 3.230 + 2MOL1 H 1907 2.308 4.372 3.077 + 2MOL1 Cl 1908 4.100 1.767 4.821 + 2MOL1 C 1909 4.259 1.839 4.788 + 2MOL1 Cl 1910 4.246 1.961 4.660 + 2MOL1 Cl 1911 4.326 1.911 4.936 + 2MOL1 H 1912 4.326 1.760 4.754 + 2MOL1 Cl 1913 0.227 0.454 0.390 + 2MOL1 C 1914 0.382 0.462 0.304 + 2MOL1 Cl 1915 0.458 0.620 0.327 + 2MOL1 Cl 1916 0.490 0.332 0.357 + 2MOL1 H 1917 0.362 0.448 0.197 + 2MOL1 Cl 1918 3.824 3.875 5.001 + 2MOL1 C 1919 3.925 3.886 5.145 + 2MOL1 Cl 1920 3.970 4.055 5.177 + 2MOL1 Cl 1921 3.842 3.817 5.285 + 2MOL1 H 1922 4.017 3.829 5.128 + 2MOL1 Cl 1923 1.944 2.217 2.775 + 2MOL1 C 1924 1.974 2.391 2.788 + 2MOL1 Cl 1925 1.943 2.447 2.954 + 2MOL1 Cl 1926 2.139 2.430 2.739 + 2MOL1 H 1927 1.905 2.443 2.721 + 2MOL1 Cl 1928 1.981 4.163 1.630 + 2MOL1 C 1929 2.152 4.144 1.589 + 2MOL1 Cl 1930 2.187 4.220 1.432 + 2MOL1 Cl 1931 2.256 4.211 1.716 + 2MOL1 H 1932 2.173 4.037 1.580 + 2MOL1 Cl 1933 4.125 3.787 1.830 + 2MOL1 C 1934 4.076 3.630 1.896 + 2MOL1 Cl 1935 4.192 3.575 2.018 + 2MOL1 Cl 1936 3.913 3.640 1.965 + 2MOL1 H 1937 4.074 3.558 1.814 + 2MOL1 Cl 1938 2.612 4.453 0.700 + 2MOL1 C 1939 2.645 4.590 0.593 + 2MOL1 Cl 1940 2.775 4.691 0.659 + 2MOL1 Cl 1941 2.687 4.533 0.430 + 2MOL1 H 1942 2.555 4.651 0.585 + 2MOL1 Cl 1943 2.894 2.211 4.772 + 2MOL1 C 1944 2.821 2.371 4.751 + 2MOL1 Cl 1945 2.942 2.489 4.698 + 2MOL1 Cl 1946 2.687 2.363 4.635 + 2MOL1 H 1947 2.781 2.403 4.847 + 2MOL1 Cl 1948 1.633 3.496 2.655 + 2MOL1 C 1949 1.549 3.342 2.673 + 2MOL1 Cl 1950 1.611 3.252 2.813 + 2MOL1 Cl 1951 1.374 3.368 2.689 + 2MOL1 H 1952 1.566 3.282 2.583 + 2MOL1 Cl 1953 0.724 4.116 4.800 + 2MOL1 C 1954 0.705 4.244 4.921 + 2MOL1 Cl 1955 0.580 4.199 5.039 + 2MOL1 Cl 1956 0.859 4.277 5.002 + 2MOL1 H 1957 0.672 4.335 4.870 + 2MOL1 Cl 1958 0.356 2.422 1.641 + 2MOL1 C 1959 0.229 2.410 1.764 + 2MOL1 Cl 1960 0.105 2.533 1.738 + 2MOL1 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1.605 3.562 3.436 + 2MOL1 Cl 3180 1.689 3.461 3.318 + 2MOL1 Cl 3181 1.435 3.515 3.449 + 2MOL1 H 3182 1.609 3.666 3.402 + 2MOL1 Cl 3183 2.576 3.165 2.511 + 2MOL1 C 3184 2.520 3.265 2.646 + 2MOL1 Cl 3185 2.635 3.257 2.780 + 2MOL1 Cl 3186 2.497 3.433 2.594 + 2MOL1 H 3187 2.424 3.226 2.680 + 2MOL1 Cl 3188 1.842 3.037 0.142 + 2MOL1 C 3189 1.900 2.871 0.124 + 2MOL1 Cl 3190 1.796 2.780 0.013 + 2MOL1 Cl 3191 2.068 2.870 0.068 + 2MOL1 H 3192 1.896 2.822 0.222 + 2MOL1 Cl 3193 4.747 0.936 2.998 + 2MOL1 C 3194 4.823 0.822 2.885 + 2MOL1 Cl 3195 4.706 0.767 2.764 + 2MOL1 Cl 3196 4.963 0.897 2.806 + 2MOL1 H 3197 4.857 0.736 2.942 + 2MOL1 Cl 3198 4.780 1.926 1.302 + 2MOL1 C 3199 4.868 2.058 1.225 + 2MOL1 Cl 3200 4.794 2.214 1.265 + 2MOL1 Cl 3201 5.039 2.056 1.274 + 2MOL1 H 3202 4.863 2.045 1.117 + 2MOL1 Cl 3203 3.238 3.898 0.390 + 2MOL1 C 3204 3.198 4.062 0.441 + 2MOL1 Cl 3205 3.296 4.181 0.352 + 2MOL1 Cl 3206 3.025 4.094 0.418 + 2MOL1 H 3207 3.221 4.072 0.547 + 2MOL1 Cl 3208 2.728 3.996 3.638 + 2MOL1 C 3209 2.751 4.172 3.642 + 2MOL1 Cl 3210 2.918 4.214 3.603 + 2MOL1 Cl 3211 2.639 4.251 3.530 + 2MOL1 H 3212 2.729 4.208 3.743 + 2MOL1 Cl 3213 2.199 4.624 2.171 + 2MOL1 C 3214 2.061 4.517 2.198 + 2MOL1 Cl 3215 2.105 4.384 2.306 + 2MOL1 Cl 3216 1.923 4.607 2.264 + 2MOL1 H 3217 2.031 4.474 2.102 + 2MOL1 Cl 3218 1.621 1.596 0.695 + 2MOL1 C 3219 1.550 1.756 0.720 + 2MOL1 Cl 3220 1.676 1.875 0.760 + 2MOL1 Cl 3221 1.459 1.807 0.576 + 2MOL1 H 3222 1.480 1.750 0.804 + 2MOL1 Cl 3223 0.408 2.824 4.454 + 2MOL1 C 3224 0.274 2.853 4.343 + 2MOL1 Cl 3225 0.313 2.794 4.180 + 2MOL1 Cl 3226 0.125 2.777 4.402 + 2MOL1 H 3227 0.257 2.961 4.337 + 2MOL1 Cl 3228 0.328 1.626 4.756 + 2MOL1 C 3229 0.490 1.586 4.697 + 2MOL1 Cl 3230 0.582 1.499 4.821 + 2MOL1 Cl 3231 0.479 1.490 4.548 + 2MOL1 H 3232 0.542 1.679 4.674 + 2MOL1 Cl 3233 4.778 2.964 0.660 + 2MOL1 C 3234 4.929 2.893 0.719 + 2MOL1 Cl 3235 4.907 2.826 0.881 + 2MOL1 Cl 3236 4.988 2.769 0.606 + 2MOL1 H 3237 5.004 2.973 0.724 + 2MOL1 Cl 3238 2.415 4.248 4.774 + 2MOL1 C 3239 2.253 4.196 4.824 + 2MOL1 Cl 3240 2.252 4.153 4.996 + 2MOL1 Cl 3241 2.134 4.322 4.790 + 2MOL1 H 3242 2.227 4.107 4.766 + 2MOL1 Cl 3243 3.088 3.495 3.419 + 2MOL1 C 3244 3.076 3.467 3.245 + 2MOL1 Cl 3245 3.029 3.616 3.161 + 2MOL1 Cl 3246 3.229 3.404 3.181 + 2MOL1 H 3247 2.998 3.392 3.227 + 2MOL1 Cl 3248 2.849 4.410 0.333 + 2MOL1 C 3249 3.021 4.414 0.371 + 2MOL1 Cl 3250 3.110 4.298 0.271 + 2MOL1 Cl 3251 3.086 4.578 0.348 + 2MOL1 H 3252 3.034 4.387 0.476 + 2MOL1 Cl 3253 3.442 4.611 0.461 + 2MOL1 C 3254 3.398 4.439 0.460 + 2MOL1 Cl 3255 3.526 4.342 0.534 + 2MOL1 Cl 3256 3.244 4.414 0.543 + 2MOL1 H 3257 3.387 4.408 0.356 + 2MOL1 Cl 3258 2.284 3.905 1.075 + 2MOL1 C 3259 2.398 3.772 1.052 + 2MOL1 Cl 3260 2.469 3.724 1.208 + 2MOL1 Cl 3261 2.318 3.633 0.975 + 2MOL1 H 3262 2.479 3.806 0.987 + 2MOL1 Cl 3263 4.021 4.087 3.723 + 2MOL1 C 3264 4.089 3.924 3.743 + 2MOL1 Cl 3265 4.252 3.933 3.809 + 2MOL1 Cl 3266 3.984 3.825 3.846 + 2MOL1 H 3267 4.094 3.877 3.644 + 2MOL1 Cl 3268 5.340 4.638 4.206 + 2MOL1 C 3269 5.217 4.765 4.190 + 2MOL1 Cl 3270 5.093 4.749 4.315 + 2MOL1 Cl 3271 5.292 4.926 4.196 + 2MOL1 H 3272 5.169 4.753 4.092 + 2MOL1 Cl 3273 4.221 0.456 3.693 + 2MOL1 C 3274 4.162 0.328 3.586 + 2MOL1 Cl 3275 4.044 0.226 3.671 + 2MOL1 Cl 3276 4.090 0.397 3.440 + 2MOL1 H 3277 4.246 0.265 3.557 + 2MOL1 Cl 3278 2.338 2.545 3.417 + 2MOL1 C 3279 2.447 2.682 3.444 + 2MOL1 Cl 3280 2.372 2.801 3.552 + 2MOL1 Cl 3281 2.602 2.627 3.509 + 2MOL1 H 3282 2.465 2.731 3.347 + 2MOL1 Cl 3283 4.918 4.714 2.569 + 2MOL1 C 3284 5.066 4.645 2.638 + 2MOL1 Cl 3285 5.051 4.628 2.814 + 2MOL1 Cl 3286 5.102 4.489 2.563 + 2MOL1 H 3287 5.149 4.713 2.617 + 2MOL1 Cl 3288 2.521 0.726 2.018 + 2MOL1 C 3289 2.379 0.829 2.044 + 2MOL1 Cl 3290 2.280 0.765 2.176 + 2MOL1 Cl 3291 2.428 0.996 2.077 + 2MOL1 H 3292 2.319 0.828 1.952 + 2MOL1 Cl 3293 0.414 2.382 2.979 + 2MOL1 C 3294 0.249 2.359 3.039 + 2MOL1 Cl 3295 0.155 2.258 2.927 + 2MOL1 Cl 3296 0.251 2.287 3.201 + 2MOL1 H 3297 0.201 2.457 3.045 + 2MOL1 Cl 3298 1.161 4.198 1.155 + 2MOL1 C 3299 1.089 4.047 1.097 + 2MOL1 Cl 3300 1.214 3.931 1.049 + 2MOL1 Cl 3301 0.984 3.977 1.222 + 2MOL1 H 3302 1.027 4.069 1.009 + 2MOL1 Cl 3303 2.482 3.014 0.602 + 2MOL1 C 3304 2.626 3.039 0.701 + 2MOL1 Cl 3305 2.690 3.202 0.679 + 2MOL1 Cl 3306 2.591 3.009 0.872 + 2MOL1 H 3307 2.702 2.967 0.669 + 2MOL1 Cl 3308 0.790 0.695 1.004 + 2MOL1 C 3309 0.692 0.654 0.863 + 2MOL1 Cl 3310 0.636 0.485 0.873 + 2MOL1 Cl 3311 0.554 0.764 0.848 + 2MOL1 H 3312 0.754 0.664 0.774 + 2MOL1 Cl 3313 5.196 2.089 3.304 + 2MOL1 C 3314 5.036 2.153 3.261 + 2MOL1 Cl 3315 5.051 2.285 3.144 + 2MOL1 Cl 3316 4.933 2.024 3.197 + 2MOL1 H 3317 4.990 2.192 3.351 + 2MOL1 Cl 3318 2.645 1.234 3.442 + 2MOL1 C 3319 2.552 1.089 3.481 + 2MOL1 Cl 3320 2.649 0.977 3.579 + 2MOL1 Cl 3321 2.402 1.132 3.566 + 2MOL1 H 3322 2.525 1.039 3.388 + 2MOL1 Cl 3323 5.169 1.023 2.387 + 2MOL1 C 3324 5.098 1.035 2.226 + 2MOL1 Cl 3325 5.136 0.892 2.130 + 2MOL1 Cl 3326 4.922 1.058 2.237 + 2MOL1 H 3327 5.140 1.123 2.175 + 2MOL1 Cl 3328 4.111 0.482 4.572 + 2MOL1 C 3329 3.948 0.547 4.551 + 2MOL1 Cl 3330 3.845 0.502 4.688 + 2MOL1 Cl 3331 3.953 0.723 4.532 + 2MOL1 H 3332 3.906 0.504 4.460 + 2MOL1 Cl 3333 5.142 1.044 5.053 + 2MOL1 C 3334 5.104 0.871 5.059 + 2MOL1 Cl 3335 5.232 0.782 5.143 + 2MOL1 Cl 3336 4.947 0.844 5.136 + 2MOL1 H 3337 5.099 0.834 4.956 + 2MOL1 Cl 3338 2.773 0.527 1.414 + 2MOL1 C 3339 2.930 0.577 1.480 + 2MOL1 Cl 3340 2.908 0.705 1.601 + 2MOL1 Cl 3341 3.014 0.438 1.551 + 2MOL1 H 3342 2.991 0.616 1.399 + 2MOL1 Cl 3343 2.065 1.513 3.761 + 2MOL1 C 3344 2.154 1.368 3.810 + 2MOL1 Cl 3345 2.060 1.222 3.776 + 2MOL1 Cl 3346 2.312 1.361 3.728 + 2MOL1 H 3347 2.172 1.373 3.918 + 2MOL1 Cl 3348 3.395 1.378 2.245 + 2MOL1 C 3349 3.513 1.370 2.113 + 2MOL1 Cl 3350 3.634 1.498 2.130 + 2MOL1 Cl 3351 3.591 1.211 2.108 + 2MOL1 H 3352 3.460 1.385 2.019 + 2MOL1 Cl 3353 3.834 2.306 4.286 + 2MOL1 C 3354 3.890 2.145 4.333 + 2MOL1 Cl 3355 4.006 2.156 4.467 + 2MOL1 Cl 3356 3.753 2.042 4.378 + 2MOL1 H 3357 3.941 2.100 4.248 + 2MOL1 Cl 3358 1.316 2.241 4.300 + 2MOL1 C 3359 1.461 2.343 4.295 + 2MOL1 Cl 3360 1.596 2.256 4.221 + 2MOL1 Cl 3361 1.428 2.493 4.206 + 2MOL1 H 3362 1.488 2.369 4.397 + 2MOL1 Cl 3363 0.966 0.543 1.984 + 2MOL1 C 3364 1.096 0.470 2.080 + 2MOL1 Cl 3365 1.043 0.315 2.148 + 2MOL1 Cl 3366 1.241 0.447 1.980 + 2MOL1 H 3367 1.121 0.537 2.162 5.5400000 5.5400000 5.5400000 diff --git a/terphenyl_simulations/data/topology_manager/451f9f45a29652b5a884e62224630297/system/mop_tetramer_system.top b/terphenyl_simulations/data/topology_manager/451f9f45a29652b5a884e62224630297/system/mop_tetramer_system.top index 8a51e77..17d4c32 100644 --- a/terphenyl_simulations/data/topology_manager/451f9f45a29652b5a884e62224630297/system/mop_tetramer_system.top +++ b/terphenyl_simulations/data/topology_manager/451f9f45a29652b5a884e62224630297/system/mop_tetramer_system.top @@ -212,663 +212,663 @@ mop_tetramer.pdb 3 [ atoms ] ;index, atom type, resnum, resname, name, cgnr, charge, mass - 1 mop_tetramer.pdb_0 1 mop_tetramer.pdb C 1 0.644729971886 12.010780000000 - 2 mop_tetramer.pdb_1 1 mop_tetramer.pdb O 1 -0.544619977474 15.999430000000 - 3 mop_tetramer.pdb_2 1 mop_tetramer.pdb C 1 -0.136559993029 12.010780000000 - 4 mop_tetramer.pdb_3 1 mop_tetramer.pdb C 1 -0.076540000737 12.010780000000 - 5 mop_tetramer.pdb_4 1 mop_tetramer.pdb C 1 -0.130529999733 12.010780000000 - 6 mop_tetramer.pdb_5 1 mop_tetramer.pdb C 1 0.000929999980 12.010780000000 - 7 mop_tetramer.pdb_6 1 mop_tetramer.pdb C 1 -0.074950002134 12.010780000000 - 8 mop_tetramer.pdb_7 1 mop_tetramer.pdb C 1 0.010060000233 12.010780000000 - 9 mop_tetramer.pdb_8 1 mop_tetramer.pdb C 1 -0.200039997697 12.010780000000 - 10 mop_tetramer.pdb_9 1 mop_tetramer.pdb C 1 0.127100005746 12.010780000000 - 11 mop_tetramer.pdb_10 1 mop_tetramer.pdb O 1 -0.324699997902 15.999430000000 - 12 mop_tetramer.pdb_11 1 mop_tetramer.pdb C 1 0.111050002277 12.010780000000 - 13 mop_tetramer.pdb_12 1 mop_tetramer.pdb C 1 -0.152030006051 12.010780000000 - 14 mop_tetramer.pdb_13 1 mop_tetramer.pdb C 1 -0.082160003483 12.010780000000 - 15 mop_tetramer.pdb_14 1 mop_tetramer.pdb C 1 -0.045389998704 12.010780000000 - 16 mop_tetramer.pdb_15 1 mop_tetramer.pdb C 1 -0.108699999750 12.010780000000 - 17 mop_tetramer.pdb_16 1 mop_tetramer.pdb C 1 -0.132269993424 12.010780000000 - 18 mop_tetramer.pdb_17 1 mop_tetramer.pdb C 1 -0.102329999208 12.010780000000 - 19 mop_tetramer.pdb_18 1 mop_tetramer.pdb C 1 -0.111759997904 12.010780000000 - 20 mop_tetramer.pdb_19 1 mop_tetramer.pdb C 1 -0.106470003724 12.010780000000 - 21 mop_tetramer.pdb_20 1 mop_tetramer.pdb C 1 0.143199995160 12.010780000000 - 22 mop_tetramer.pdb_21 1 mop_tetramer.pdb N 1 -0.563229978085 14.006720000000 - 23 mop_tetramer.pdb_22 1 mop_tetramer.pdb C 1 -0.101860001683 12.010780000000 - 24 mop_tetramer.pdb_23 1 mop_tetramer.pdb C 1 -0.130529999733 12.010780000000 - 25 mop_tetramer.pdb_24 1 mop_tetramer.pdb C 1 -0.076540000737 12.010780000000 - 26 mop_tetramer.pdb_25 1 mop_tetramer.pdb H 1 0.155579999089 1.007947000000 - 27 mop_tetramer.pdb_26 1 mop_tetramer.pdb H 1 0.142790004611 1.007947000000 - 28 mop_tetramer.pdb_27 1 mop_tetramer.pdb H 1 0.144459992647 1.007947000000 - 29 mop_tetramer.pdb_28 1 mop_tetramer.pdb H 1 0.045979999006 1.007947000000 - 30 mop_tetramer.pdb_29 1 mop_tetramer.pdb H 1 0.045979999006 1.007947000000 - 31 mop_tetramer.pdb_30 1 mop_tetramer.pdb H 1 0.045979999006 1.007947000000 - 32 mop_tetramer.pdb_31 1 mop_tetramer.pdb H 1 0.154970005155 1.007947000000 - 33 mop_tetramer.pdb_32 1 mop_tetramer.pdb H 1 0.143329992890 1.007947000000 - 34 mop_tetramer.pdb_33 1 mop_tetramer.pdb H 1 0.136419996619 1.007947000000 - 35 mop_tetramer.pdb_34 1 mop_tetramer.pdb H 1 0.134929999709 1.007947000000 - 36 mop_tetramer.pdb_35 1 mop_tetramer.pdb H 1 0.141350001097 1.007947000000 - 37 mop_tetramer.pdb_36 1 mop_tetramer.pdb H 1 0.132129997015 1.007947000000 - 38 mop_tetramer.pdb_37 1 mop_tetramer.pdb H 1 0.088749997318 1.007947000000 - 39 mop_tetramer.pdb_38 1 mop_tetramer.pdb H 1 0.304850012064 1.007947000000 - 40 mop_tetramer.pdb_39 1 mop_tetramer.pdb H 1 0.044410001487 1.007947000000 - 41 mop_tetramer.pdb_40 1 mop_tetramer.pdb H 1 0.044410001487 1.007947000000 - 42 mop_tetramer.pdb_41 1 mop_tetramer.pdb H 1 0.044410001487 1.007947000000 - 43 mop_tetramer.pdb_42 1 mop_tetramer.pdb H 1 0.142790004611 1.007947000000 - 44 mop_tetramer.pdb_43 1 mop_tetramer.pdb H 1 0.155579999089 1.007947000000 - 45 mop_tetramer.pdb_44 1 mop_tetramer.pdb C 1 0.675580024719 12.010780000000 - 46 mop_tetramer.pdb_45 1 mop_tetramer.pdb O 1 -0.599139988422 15.999430000000 - 47 mop_tetramer.pdb_46 1 mop_tetramer.pdb C 1 -0.142269998789 12.010780000000 - 48 mop_tetramer.pdb_47 1 mop_tetramer.pdb C 1 -0.090070001781 12.010780000000 - 49 mop_tetramer.pdb_48 1 mop_tetramer.pdb C 1 -0.127839997411 12.010780000000 - 50 mop_tetramer.pdb_49 1 mop_tetramer.pdb C 1 -0.009109999985 12.010780000000 - 51 mop_tetramer.pdb_50 1 mop_tetramer.pdb C 1 -0.076870001853 12.010780000000 - 52 mop_tetramer.pdb_51 1 mop_tetramer.pdb C 1 0.006180000026 12.010780000000 - 53 mop_tetramer.pdb_52 1 mop_tetramer.pdb C 1 -0.143820002675 12.010780000000 - 54 mop_tetramer.pdb_53 1 mop_tetramer.pdb C 1 0.129960000515 12.010780000000 - 55 mop_tetramer.pdb_54 1 mop_tetramer.pdb O 1 -0.325830012560 15.999430000000 - 56 mop_tetramer.pdb_55 1 mop_tetramer.pdb C 1 0.113669998944 12.010780000000 - 57 mop_tetramer.pdb_56 1 mop_tetramer.pdb C 1 -0.204030007124 12.010780000000 - 58 mop_tetramer.pdb_57 1 mop_tetramer.pdb C 1 -0.081759996712 12.010780000000 - 59 mop_tetramer.pdb_58 1 mop_tetramer.pdb C 1 -0.041779998690 12.010780000000 - 60 mop_tetramer.pdb_59 1 mop_tetramer.pdb C 1 -0.104529999197 12.010780000000 - 61 mop_tetramer.pdb_60 1 mop_tetramer.pdb C 1 -0.130930006504 12.010780000000 - 62 mop_tetramer.pdb_61 1 mop_tetramer.pdb C 1 -0.112099997699 12.010780000000 - 63 mop_tetramer.pdb_62 1 mop_tetramer.pdb C 1 -0.104469999671 12.010780000000 - 64 mop_tetramer.pdb_63 1 mop_tetramer.pdb C 1 -0.107879996300 12.010780000000 - 65 mop_tetramer.pdb_64 1 mop_tetramer.pdb C 1 0.152799993753 12.010780000000 - 66 mop_tetramer.pdb_65 1 mop_tetramer.pdb N 1 -0.566309988499 14.006720000000 - 67 mop_tetramer.pdb_66 1 mop_tetramer.pdb C 1 -0.112410001457 12.010780000000 - 68 mop_tetramer.pdb_67 1 mop_tetramer.pdb C 1 -0.127839997411 12.010780000000 - 69 mop_tetramer.pdb_68 1 mop_tetramer.pdb C 1 -0.090070001781 12.010780000000 - 70 mop_tetramer.pdb_69 1 mop_tetramer.pdb H 1 0.147530004382 1.007947000000 - 71 mop_tetramer.pdb_70 1 mop_tetramer.pdb H 1 0.139229997993 1.007947000000 - 72 mop_tetramer.pdb_71 1 mop_tetramer.pdb H 1 0.156059995294 1.007947000000 - 73 mop_tetramer.pdb_72 1 mop_tetramer.pdb H 1 0.045719999820 1.007947000000 - 74 mop_tetramer.pdb_73 1 mop_tetramer.pdb H 1 0.045719999820 1.007947000000 - 75 mop_tetramer.pdb_74 1 mop_tetramer.pdb H 1 0.045719999820 1.007947000000 - 76 mop_tetramer.pdb_75 1 mop_tetramer.pdb H 1 0.141359999776 1.007947000000 - 77 mop_tetramer.pdb_76 1 mop_tetramer.pdb H 1 0.141299992800 1.007947000000 - 78 mop_tetramer.pdb_77 1 mop_tetramer.pdb H 1 0.137130007148 1.007947000000 - 79 mop_tetramer.pdb_78 1 mop_tetramer.pdb H 1 0.140220001340 1.007947000000 - 80 mop_tetramer.pdb_79 1 mop_tetramer.pdb H 1 0.140900000930 1.007947000000 - 81 mop_tetramer.pdb_80 1 mop_tetramer.pdb H 1 0.136350005865 1.007947000000 - 82 mop_tetramer.pdb_81 1 mop_tetramer.pdb H 1 0.085189998150 1.007947000000 - 83 mop_tetramer.pdb_82 1 mop_tetramer.pdb H 1 0.311030000448 1.007947000000 - 84 mop_tetramer.pdb_83 1 mop_tetramer.pdb H 1 0.046209998429 1.007947000000 - 85 mop_tetramer.pdb_84 1 mop_tetramer.pdb H 1 0.046209998429 1.007947000000 - 86 mop_tetramer.pdb_85 1 mop_tetramer.pdb H 1 0.046209998429 1.007947000000 - 87 mop_tetramer.pdb_86 1 mop_tetramer.pdb H 1 0.139229997993 1.007947000000 - 88 mop_tetramer.pdb_87 1 mop_tetramer.pdb H 1 0.147530004382 1.007947000000 - 89 mop_tetramer.pdb_88 1 mop_tetramer.pdb C 1 0.673839986324 12.010780000000 - 90 mop_tetramer.pdb_89 1 mop_tetramer.pdb O 1 -0.620909988880 15.999430000000 - 91 mop_tetramer.pdb_90 1 mop_tetramer.pdb C 1 -0.139029994607 12.010780000000 - 92 mop_tetramer.pdb_91 1 mop_tetramer.pdb C 1 -0.097099997103 12.010780000000 - 93 mop_tetramer.pdb_92 1 mop_tetramer.pdb C 1 -0.127709999681 12.010780000000 - 94 mop_tetramer.pdb_93 1 mop_tetramer.pdb C 1 -0.004689999856 12.010780000000 - 95 mop_tetramer.pdb_94 1 mop_tetramer.pdb C 1 -0.078519999981 12.010780000000 - 96 mop_tetramer.pdb_95 1 mop_tetramer.pdb C 1 0.010130000301 12.010780000000 - 97 mop_tetramer.pdb_96 1 mop_tetramer.pdb C 1 -0.149059996009 12.010780000000 - 98 mop_tetramer.pdb_97 1 mop_tetramer.pdb C 1 0.129179999232 12.010780000000 - 99 mop_tetramer.pdb_98 1 mop_tetramer.pdb O 1 -0.328249990940 15.999430000000 - 100 mop_tetramer.pdb_99 1 mop_tetramer.pdb C 1 0.113310001791 12.010780000000 - 101 mop_tetramer.pdb_100 1 mop_tetramer.pdb C 1 -0.200269997120 12.010780000000 - 102 mop_tetramer.pdb_101 1 mop_tetramer.pdb C 1 -0.080810002983 12.010780000000 - 103 mop_tetramer.pdb_102 1 mop_tetramer.pdb C 1 -0.045380000025 12.010780000000 - 104 mop_tetramer.pdb_103 1 mop_tetramer.pdb C 1 -0.110349997878 12.010780000000 - 105 mop_tetramer.pdb_104 1 mop_tetramer.pdb C 1 -0.133440002799 12.010780000000 - 106 mop_tetramer.pdb_105 1 mop_tetramer.pdb C 1 -0.102990001440 12.010780000000 - 107 mop_tetramer.pdb_106 1 mop_tetramer.pdb C 1 -0.109460003674 12.010780000000 - 108 mop_tetramer.pdb_107 1 mop_tetramer.pdb C 1 -0.104209996760 12.010780000000 - 109 mop_tetramer.pdb_108 1 mop_tetramer.pdb C 1 0.150110006332 12.010780000000 - 110 mop_tetramer.pdb_109 1 mop_tetramer.pdb N 1 -0.569239974022 14.006720000000 - 111 mop_tetramer.pdb_110 1 mop_tetramer.pdb C 1 -0.102990001440 12.010780000000 - 112 mop_tetramer.pdb_111 1 mop_tetramer.pdb C 1 -0.127709999681 12.010780000000 - 113 mop_tetramer.pdb_112 1 mop_tetramer.pdb C 1 -0.097099997103 12.010780000000 - 114 mop_tetramer.pdb_113 1 mop_tetramer.pdb H 1 0.149619996548 1.007947000000 - 115 mop_tetramer.pdb_114 1 mop_tetramer.pdb H 1 0.142949998379 1.007947000000 - 116 mop_tetramer.pdb_115 1 mop_tetramer.pdb H 1 0.155479997396 1.007947000000 - 117 mop_tetramer.pdb_116 1 mop_tetramer.pdb H 1 0.046659998596 1.007947000000 - 118 mop_tetramer.pdb_117 1 mop_tetramer.pdb H 1 0.046659998596 1.007947000000 - 119 mop_tetramer.pdb_118 1 mop_tetramer.pdb H 1 0.046659998596 1.007947000000 - 120 mop_tetramer.pdb_119 1 mop_tetramer.pdb H 1 0.142790004611 1.007947000000 - 121 mop_tetramer.pdb_120 1 mop_tetramer.pdb H 1 0.139269992709 1.007947000000 - 122 mop_tetramer.pdb_121 1 mop_tetramer.pdb H 1 0.133929997683 1.007947000000 - 123 mop_tetramer.pdb_122 1 mop_tetramer.pdb H 1 0.134299993515 1.007947000000 - 124 mop_tetramer.pdb_123 1 mop_tetramer.pdb H 1 0.141809999943 1.007947000000 - 125 mop_tetramer.pdb_124 1 mop_tetramer.pdb H 1 0.132259994745 1.007947000000 - 126 mop_tetramer.pdb_125 1 mop_tetramer.pdb H 1 0.087480001152 1.007947000000 - 127 mop_tetramer.pdb_126 1 mop_tetramer.pdb H 1 0.308450013399 1.007947000000 - 128 mop_tetramer.pdb_127 1 mop_tetramer.pdb H 1 0.044149998575 1.007947000000 - 129 mop_tetramer.pdb_128 1 mop_tetramer.pdb H 1 0.044149998575 1.007947000000 - 130 mop_tetramer.pdb_129 1 mop_tetramer.pdb H 1 0.044149998575 1.007947000000 - 131 mop_tetramer.pdb_130 1 mop_tetramer.pdb H 1 0.142949998379 1.007947000000 - 132 mop_tetramer.pdb_131 1 mop_tetramer.pdb H 1 0.149619996548 1.007947000000 - 133 mop_tetramer.pdb_132 1 mop_tetramer.pdb C 1 0.677619993687 12.010780000000 - 134 mop_tetramer.pdb_133 1 mop_tetramer.pdb O 1 -0.603630006313 15.999430000000 - 135 mop_tetramer.pdb_134 1 mop_tetramer.pdb C 1 -0.143710002303 12.010780000000 + 1 mop_tetramer.pdb_0 1 mop_tetramer.pdb C 1 0.645940005779 12.010780000000 + 2 mop_tetramer.pdb_1 1 mop_tetramer.pdb O 1 -0.544089972973 15.999430000000 + 3 mop_tetramer.pdb_2 1 mop_tetramer.pdb C 1 -0.136050000787 12.010780000000 + 4 mop_tetramer.pdb_3 1 mop_tetramer.pdb C 1 -0.075800001621 12.010780000000 + 5 mop_tetramer.pdb_4 1 mop_tetramer.pdb C 1 -0.130689993501 12.010780000000 + 6 mop_tetramer.pdb_5 1 mop_tetramer.pdb C 1 -0.001200000057 12.010780000000 + 7 mop_tetramer.pdb_6 1 mop_tetramer.pdb C 1 -0.073179997504 12.010780000000 + 8 mop_tetramer.pdb_7 1 mop_tetramer.pdb C 1 0.009440000169 12.010780000000 + 9 mop_tetramer.pdb_8 1 mop_tetramer.pdb C 1 -0.198620006442 12.010780000000 + 10 mop_tetramer.pdb_9 1 mop_tetramer.pdb C 1 0.126609995961 12.010780000000 + 11 mop_tetramer.pdb_10 1 mop_tetramer.pdb O 1 -0.325459986925 15.999430000000 + 12 mop_tetramer.pdb_11 1 mop_tetramer.pdb C 1 0.112080000341 12.010780000000 + 13 mop_tetramer.pdb_12 1 mop_tetramer.pdb C 1 -0.152669996023 12.010780000000 + 14 mop_tetramer.pdb_13 1 mop_tetramer.pdb C 1 -0.081469997764 12.010780000000 + 15 mop_tetramer.pdb_14 1 mop_tetramer.pdb C 1 -0.045880001038 12.010780000000 + 16 mop_tetramer.pdb_15 1 mop_tetramer.pdb C 1 -0.108779996634 12.010780000000 + 17 mop_tetramer.pdb_16 1 mop_tetramer.pdb C 1 -0.131850004196 12.010780000000 + 18 mop_tetramer.pdb_17 1 mop_tetramer.pdb C 1 -0.102240003645 12.010780000000 + 19 mop_tetramer.pdb_18 1 mop_tetramer.pdb C 1 -0.112839996815 12.010780000000 + 20 mop_tetramer.pdb_19 1 mop_tetramer.pdb C 1 -0.107239998877 12.010780000000 + 21 mop_tetramer.pdb_20 1 mop_tetramer.pdb C 1 0.142279997468 12.010780000000 + 22 mop_tetramer.pdb_21 1 mop_tetramer.pdb N 1 -0.559679985046 14.006720000000 + 23 mop_tetramer.pdb_22 1 mop_tetramer.pdb C 1 -0.101000003517 12.010780000000 + 24 mop_tetramer.pdb_23 1 mop_tetramer.pdb C 1 -0.130689993501 12.010780000000 + 25 mop_tetramer.pdb_24 1 mop_tetramer.pdb C 1 -0.075800001621 12.010780000000 + 26 mop_tetramer.pdb_25 1 mop_tetramer.pdb H 1 0.155279994011 1.007947000000 + 27 mop_tetramer.pdb_26 1 mop_tetramer.pdb H 1 0.143160000443 1.007947000000 + 28 mop_tetramer.pdb_27 1 mop_tetramer.pdb H 1 0.144710004330 1.007947000000 + 29 mop_tetramer.pdb_28 1 mop_tetramer.pdb H 1 0.045139998198 1.007947000000 + 30 mop_tetramer.pdb_29 1 mop_tetramer.pdb H 1 0.045139998198 1.007947000000 + 31 mop_tetramer.pdb_30 1 mop_tetramer.pdb H 1 0.045139998198 1.007947000000 + 32 mop_tetramer.pdb_31 1 mop_tetramer.pdb H 1 0.155000001192 1.007947000000 + 33 mop_tetramer.pdb_32 1 mop_tetramer.pdb H 1 0.142979994416 1.007947000000 + 34 mop_tetramer.pdb_33 1 mop_tetramer.pdb H 1 0.136680006981 1.007947000000 + 35 mop_tetramer.pdb_34 1 mop_tetramer.pdb H 1 0.134389996529 1.007947000000 + 36 mop_tetramer.pdb_35 1 mop_tetramer.pdb H 1 0.142320007086 1.007947000000 + 37 mop_tetramer.pdb_36 1 mop_tetramer.pdb H 1 0.132170006633 1.007947000000 + 38 mop_tetramer.pdb_37 1 mop_tetramer.pdb H 1 0.089079998434 1.007947000000 + 39 mop_tetramer.pdb_38 1 mop_tetramer.pdb H 1 0.302879989147 1.007947000000 + 40 mop_tetramer.pdb_39 1 mop_tetramer.pdb H 1 0.044560000300 1.007947000000 + 41 mop_tetramer.pdb_40 1 mop_tetramer.pdb H 1 0.044560000300 1.007947000000 + 42 mop_tetramer.pdb_41 1 mop_tetramer.pdb H 1 0.044560000300 1.007947000000 + 43 mop_tetramer.pdb_42 1 mop_tetramer.pdb H 1 0.143160000443 1.007947000000 + 44 mop_tetramer.pdb_43 1 mop_tetramer.pdb H 1 0.155279994011 1.007947000000 + 45 mop_tetramer.pdb_44 1 mop_tetramer.pdb C 1 0.672100007534 12.010780000000 + 46 mop_tetramer.pdb_45 1 mop_tetramer.pdb O 1 -0.599640011787 15.999430000000 + 47 mop_tetramer.pdb_46 1 mop_tetramer.pdb C 1 -0.140489995480 12.010780000000 + 48 mop_tetramer.pdb_47 1 mop_tetramer.pdb C 1 -0.090190000832 12.010780000000 + 49 mop_tetramer.pdb_48 1 mop_tetramer.pdb C 1 -0.128089994192 12.010780000000 + 50 mop_tetramer.pdb_49 1 mop_tetramer.pdb C 1 -0.009340000339 12.010780000000 + 51 mop_tetramer.pdb_50 1 mop_tetramer.pdb C 1 -0.076540000737 12.010780000000 + 52 mop_tetramer.pdb_51 1 mop_tetramer.pdb C 1 0.007029999979 12.010780000000 + 53 mop_tetramer.pdb_52 1 mop_tetramer.pdb C 1 -0.147709995508 12.010780000000 + 54 mop_tetramer.pdb_53 1 mop_tetramer.pdb C 1 0.128279998899 12.010780000000 + 55 mop_tetramer.pdb_54 1 mop_tetramer.pdb O 1 -0.324369996786 15.999430000000 + 56 mop_tetramer.pdb_55 1 mop_tetramer.pdb C 1 0.113119997084 12.010780000000 + 57 mop_tetramer.pdb_56 1 mop_tetramer.pdb C 1 -0.201089993119 12.010780000000 + 58 mop_tetramer.pdb_57 1 mop_tetramer.pdb C 1 -0.082160003483 12.010780000000 + 59 mop_tetramer.pdb_58 1 mop_tetramer.pdb C 1 -0.041519999504 12.010780000000 + 60 mop_tetramer.pdb_59 1 mop_tetramer.pdb C 1 -0.103900000453 12.010780000000 + 61 mop_tetramer.pdb_60 1 mop_tetramer.pdb C 1 -0.131070002913 12.010780000000 + 62 mop_tetramer.pdb_61 1 mop_tetramer.pdb C 1 -0.112960003316 12.010780000000 + 63 mop_tetramer.pdb_62 1 mop_tetramer.pdb C 1 -0.101939998567 12.010780000000 + 64 mop_tetramer.pdb_63 1 mop_tetramer.pdb C 1 -0.107320003211 12.010780000000 + 65 mop_tetramer.pdb_64 1 mop_tetramer.pdb C 1 0.153160005808 12.010780000000 + 66 mop_tetramer.pdb_65 1 mop_tetramer.pdb N 1 -0.566810011864 14.006720000000 + 67 mop_tetramer.pdb_66 1 mop_tetramer.pdb C 1 -0.114050000906 12.010780000000 + 68 mop_tetramer.pdb_67 1 mop_tetramer.pdb C 1 -0.128089994192 12.010780000000 + 69 mop_tetramer.pdb_68 1 mop_tetramer.pdb C 1 -0.090190000832 12.010780000000 + 70 mop_tetramer.pdb_69 1 mop_tetramer.pdb H 1 0.148440003395 1.007947000000 + 71 mop_tetramer.pdb_70 1 mop_tetramer.pdb H 1 0.139500007033 1.007947000000 + 72 mop_tetramer.pdb_71 1 mop_tetramer.pdb H 1 0.157409995794 1.007947000000 + 73 mop_tetramer.pdb_72 1 mop_tetramer.pdb H 1 0.045770000666 1.007947000000 + 74 mop_tetramer.pdb_73 1 mop_tetramer.pdb H 1 0.045770000666 1.007947000000 + 75 mop_tetramer.pdb_74 1 mop_tetramer.pdb H 1 0.045770000666 1.007947000000 + 76 mop_tetramer.pdb_75 1 mop_tetramer.pdb H 1 0.140990003943 1.007947000000 + 77 mop_tetramer.pdb_76 1 mop_tetramer.pdb H 1 0.141090005636 1.007947000000 + 78 mop_tetramer.pdb_77 1 mop_tetramer.pdb H 1 0.136710003018 1.007947000000 + 79 mop_tetramer.pdb_78 1 mop_tetramer.pdb H 1 0.138689994812 1.007947000000 + 80 mop_tetramer.pdb_79 1 mop_tetramer.pdb H 1 0.140609994531 1.007947000000 + 81 mop_tetramer.pdb_80 1 mop_tetramer.pdb H 1 0.135580003262 1.007947000000 + 82 mop_tetramer.pdb_81 1 mop_tetramer.pdb H 1 0.086319997907 1.007947000000 + 83 mop_tetramer.pdb_82 1 mop_tetramer.pdb H 1 0.314749985933 1.007947000000 + 84 mop_tetramer.pdb_83 1 mop_tetramer.pdb H 1 0.046590000391 1.007947000000 + 85 mop_tetramer.pdb_84 1 mop_tetramer.pdb H 1 0.046590000391 1.007947000000 + 86 mop_tetramer.pdb_85 1 mop_tetramer.pdb H 1 0.046590000391 1.007947000000 + 87 mop_tetramer.pdb_86 1 mop_tetramer.pdb H 1 0.139500007033 1.007947000000 + 88 mop_tetramer.pdb_87 1 mop_tetramer.pdb H 1 0.148440003395 1.007947000000 + 89 mop_tetramer.pdb_88 1 mop_tetramer.pdb C 1 0.672559976578 12.010780000000 + 90 mop_tetramer.pdb_89 1 mop_tetramer.pdb O 1 -0.618449985981 15.999430000000 + 91 mop_tetramer.pdb_90 1 mop_tetramer.pdb C 1 -0.143099993467 12.010780000000 + 92 mop_tetramer.pdb_91 1 mop_tetramer.pdb C 1 -0.097620002925 12.010780000000 + 93 mop_tetramer.pdb_92 1 mop_tetramer.pdb C 1 -0.128260001540 12.010780000000 + 94 mop_tetramer.pdb_93 1 mop_tetramer.pdb C 1 -0.003909999970 12.010780000000 + 95 mop_tetramer.pdb_94 1 mop_tetramer.pdb C 1 -0.077500000596 12.010780000000 + 96 mop_tetramer.pdb_95 1 mop_tetramer.pdb C 1 0.008100000210 12.010780000000 + 97 mop_tetramer.pdb_96 1 mop_tetramer.pdb C 1 -0.148399993777 12.010780000000 + 98 mop_tetramer.pdb_97 1 mop_tetramer.pdb C 1 0.127969995141 12.010780000000 + 99 mop_tetramer.pdb_98 1 mop_tetramer.pdb O 1 -0.323940008879 15.999430000000 + 100 mop_tetramer.pdb_99 1 mop_tetramer.pdb C 1 0.111749999225 12.010780000000 + 101 mop_tetramer.pdb_100 1 mop_tetramer.pdb C 1 -0.200880005956 12.010780000000 + 102 mop_tetramer.pdb_101 1 mop_tetramer.pdb C 1 -0.079559996724 12.010780000000 + 103 mop_tetramer.pdb_102 1 mop_tetramer.pdb C 1 -0.044969998300 12.010780000000 + 104 mop_tetramer.pdb_103 1 mop_tetramer.pdb C 1 -0.109279997647 12.010780000000 + 105 mop_tetramer.pdb_104 1 mop_tetramer.pdb C 1 -0.134580001235 12.010780000000 + 106 mop_tetramer.pdb_105 1 mop_tetramer.pdb C 1 -0.102799996734 12.010780000000 + 107 mop_tetramer.pdb_106 1 mop_tetramer.pdb C 1 -0.109839998186 12.010780000000 + 108 mop_tetramer.pdb_107 1 mop_tetramer.pdb C 1 -0.103820003569 12.010780000000 + 109 mop_tetramer.pdb_108 1 mop_tetramer.pdb C 1 0.149200007319 12.010780000000 + 110 mop_tetramer.pdb_109 1 mop_tetramer.pdb N 1 -0.565989971161 14.006720000000 + 111 mop_tetramer.pdb_110 1 mop_tetramer.pdb C 1 -0.103280000389 12.010780000000 + 112 mop_tetramer.pdb_111 1 mop_tetramer.pdb C 1 -0.128260001540 12.010780000000 + 113 mop_tetramer.pdb_112 1 mop_tetramer.pdb C 1 -0.097620002925 12.010780000000 + 114 mop_tetramer.pdb_113 1 mop_tetramer.pdb H 1 0.149100005627 1.007947000000 + 115 mop_tetramer.pdb_114 1 mop_tetramer.pdb H 1 0.142920002341 1.007947000000 + 116 mop_tetramer.pdb_115 1 mop_tetramer.pdb H 1 0.155320003629 1.007947000000 + 117 mop_tetramer.pdb_116 1 mop_tetramer.pdb H 1 0.046199999750 1.007947000000 + 118 mop_tetramer.pdb_117 1 mop_tetramer.pdb H 1 0.046199999750 1.007947000000 + 119 mop_tetramer.pdb_118 1 mop_tetramer.pdb H 1 0.046199999750 1.007947000000 + 120 mop_tetramer.pdb_119 1 mop_tetramer.pdb H 1 0.142149999738 1.007947000000 + 121 mop_tetramer.pdb_120 1 mop_tetramer.pdb H 1 0.139689996839 1.007947000000 + 122 mop_tetramer.pdb_121 1 mop_tetramer.pdb H 1 0.134389996529 1.007947000000 + 123 mop_tetramer.pdb_122 1 mop_tetramer.pdb H 1 0.133819997311 1.007947000000 + 124 mop_tetramer.pdb_123 1 mop_tetramer.pdb H 1 0.142000004649 1.007947000000 + 125 mop_tetramer.pdb_124 1 mop_tetramer.pdb H 1 0.132300004363 1.007947000000 + 126 mop_tetramer.pdb_125 1 mop_tetramer.pdb H 1 0.087650001049 1.007947000000 + 127 mop_tetramer.pdb_126 1 mop_tetramer.pdb H 1 0.309430003166 1.007947000000 + 128 mop_tetramer.pdb_127 1 mop_tetramer.pdb H 1 0.044199999422 1.007947000000 + 129 mop_tetramer.pdb_128 1 mop_tetramer.pdb H 1 0.044199999422 1.007947000000 + 130 mop_tetramer.pdb_129 1 mop_tetramer.pdb H 1 0.044199999422 1.007947000000 + 131 mop_tetramer.pdb_130 1 mop_tetramer.pdb H 1 0.142920002341 1.007947000000 + 132 mop_tetramer.pdb_131 1 mop_tetramer.pdb H 1 0.149100005627 1.007947000000 + 133 mop_tetramer.pdb_132 1 mop_tetramer.pdb C 1 0.676660001278 12.010780000000 + 134 mop_tetramer.pdb_133 1 mop_tetramer.pdb O 1 -0.605660021305 15.999430000000 + 135 mop_tetramer.pdb_134 1 mop_tetramer.pdb C 1 -0.142360001802 12.010780000000 136 mop_tetramer.pdb_135 1 mop_tetramer.pdb C 1 -0.092339999974 12.010780000000 - 137 mop_tetramer.pdb_136 1 mop_tetramer.pdb C 1 -0.125210002065 12.010780000000 - 138 mop_tetramer.pdb_137 1 mop_tetramer.pdb C 1 -0.007100000046 12.010780000000 - 139 mop_tetramer.pdb_138 1 mop_tetramer.pdb C 1 -0.076870001853 12.010780000000 - 140 mop_tetramer.pdb_139 1 mop_tetramer.pdb C 1 0.010769999586 12.010780000000 - 141 mop_tetramer.pdb_140 1 mop_tetramer.pdb C 1 -0.145270004869 12.010780000000 - 142 mop_tetramer.pdb_141 1 mop_tetramer.pdb C 1 0.126760005951 12.010780000000 - 143 mop_tetramer.pdb_142 1 mop_tetramer.pdb O 1 -0.325630009174 15.999430000000 - 144 mop_tetramer.pdb_143 1 mop_tetramer.pdb C 1 0.113159999251 12.010780000000 - 145 mop_tetramer.pdb_144 1 mop_tetramer.pdb C 1 -0.204009994864 12.010780000000 - 146 mop_tetramer.pdb_145 1 mop_tetramer.pdb C 1 -0.082510001957 12.010780000000 + 137 mop_tetramer.pdb_136 1 mop_tetramer.pdb C 1 -0.125459998846 12.010780000000 + 138 mop_tetramer.pdb_137 1 mop_tetramer.pdb C 1 -0.008399999700 12.010780000000 + 139 mop_tetramer.pdb_138 1 mop_tetramer.pdb C 1 -0.076169997454 12.010780000000 + 140 mop_tetramer.pdb_139 1 mop_tetramer.pdb C 1 0.010019999929 12.010780000000 + 141 mop_tetramer.pdb_140 1 mop_tetramer.pdb C 1 -0.144240006804 12.010780000000 + 142 mop_tetramer.pdb_141 1 mop_tetramer.pdb C 1 0.125119999051 12.010780000000 + 143 mop_tetramer.pdb_142 1 mop_tetramer.pdb O 1 -0.326200008392 15.999430000000 + 144 mop_tetramer.pdb_143 1 mop_tetramer.pdb C 1 0.112209998071 12.010780000000 + 145 mop_tetramer.pdb_144 1 mop_tetramer.pdb C 1 -0.202450007200 12.010780000000 + 146 mop_tetramer.pdb_145 1 mop_tetramer.pdb C 1 -0.082489997149 12.010780000000 147 mop_tetramer.pdb_146 1 mop_tetramer.pdb C 1 -0.049940001220 12.010780000000 - 148 mop_tetramer.pdb_147 1 mop_tetramer.pdb C 1 -0.097220003605 12.010780000000 - 149 mop_tetramer.pdb_148 1 mop_tetramer.pdb C 1 -0.120679996908 12.010780000000 - 150 mop_tetramer.pdb_149 1 mop_tetramer.pdb C 1 -0.112029999495 12.010780000000 - 151 mop_tetramer.pdb_150 1 mop_tetramer.pdb C 1 -0.111919999123 12.010780000000 - 152 mop_tetramer.pdb_151 1 mop_tetramer.pdb C 1 -0.110619999468 12.010780000000 - 153 mop_tetramer.pdb_152 1 mop_tetramer.pdb C 1 0.166859999299 12.010780000000 - 154 mop_tetramer.pdb_153 1 mop_tetramer.pdb N 1 -0.557410001755 14.006720000000 - 155 mop_tetramer.pdb_154 1 mop_tetramer.pdb C 1 -0.114859998226 12.010780000000 - 156 mop_tetramer.pdb_155 1 mop_tetramer.pdb C 1 -0.125210002065 12.010780000000 + 148 mop_tetramer.pdb_147 1 mop_tetramer.pdb C 1 -0.098899997771 12.010780000000 + 149 mop_tetramer.pdb_148 1 mop_tetramer.pdb C 1 -0.119920000434 12.010780000000 + 150 mop_tetramer.pdb_149 1 mop_tetramer.pdb C 1 -0.109520003200 12.010780000000 + 151 mop_tetramer.pdb_150 1 mop_tetramer.pdb C 1 -0.111709997058 12.010780000000 + 152 mop_tetramer.pdb_151 1 mop_tetramer.pdb C 1 -0.112139999866 12.010780000000 + 153 mop_tetramer.pdb_152 1 mop_tetramer.pdb C 1 0.162550002337 12.010780000000 + 154 mop_tetramer.pdb_153 1 mop_tetramer.pdb N 1 -0.549889981747 14.006720000000 + 155 mop_tetramer.pdb_154 1 mop_tetramer.pdb C 1 -0.114000000060 12.010780000000 + 156 mop_tetramer.pdb_155 1 mop_tetramer.pdb C 1 -0.125459998846 12.010780000000 157 mop_tetramer.pdb_156 1 mop_tetramer.pdb C 1 -0.092339999974 12.010780000000 - 158 mop_tetramer.pdb_157 1 mop_tetramer.pdb H 1 0.146339997649 1.007947000000 - 159 mop_tetramer.pdb_158 1 mop_tetramer.pdb H 1 0.142240002751 1.007947000000 - 160 mop_tetramer.pdb_159 1 mop_tetramer.pdb H 1 0.158030003309 1.007947000000 - 161 mop_tetramer.pdb_160 1 mop_tetramer.pdb H 1 0.045249998569 1.007947000000 - 162 mop_tetramer.pdb_161 1 mop_tetramer.pdb H 1 0.045249998569 1.007947000000 - 163 mop_tetramer.pdb_162 1 mop_tetramer.pdb H 1 0.045249998569 1.007947000000 - 164 mop_tetramer.pdb_163 1 mop_tetramer.pdb H 1 0.140230000019 1.007947000000 - 165 mop_tetramer.pdb_164 1 mop_tetramer.pdb H 1 0.140300005674 1.007947000000 - 166 mop_tetramer.pdb_165 1 mop_tetramer.pdb H 1 0.145579993725 1.007947000000 - 167 mop_tetramer.pdb_166 1 mop_tetramer.pdb H 1 0.163320004940 1.007947000000 - 168 mop_tetramer.pdb_167 1 mop_tetramer.pdb H 1 0.136480003595 1.007947000000 - 169 mop_tetramer.pdb_168 1 mop_tetramer.pdb H 1 0.131860002875 1.007947000000 - 170 mop_tetramer.pdb_169 1 mop_tetramer.pdb H 1 0.080169998109 1.007947000000 - 171 mop_tetramer.pdb_170 1 mop_tetramer.pdb H 1 0.329169988632 1.007947000000 - 172 mop_tetramer.pdb_171 1 mop_tetramer.pdb H 1 0.046870000660 1.007947000000 - 173 mop_tetramer.pdb_172 1 mop_tetramer.pdb H 1 0.046870000660 1.007947000000 - 174 mop_tetramer.pdb_173 1 mop_tetramer.pdb H 1 0.046870000660 1.007947000000 - 175 mop_tetramer.pdb_174 1 mop_tetramer.pdb H 1 0.142240002751 1.007947000000 - 176 mop_tetramer.pdb_175 1 mop_tetramer.pdb H 1 0.146339997649 1.007947000000 - 177 mop_tetramer.pdb_176 1 mop_tetramer.pdb C 1 0.124300003052 12.010780000000 - 178 mop_tetramer.pdb_177 1 mop_tetramer.pdb O 1 -0.428039997816 15.999430000000 - 179 mop_tetramer.pdb_178 1 mop_tetramer.pdb H 1 0.050719998777 1.007947000000 - 180 mop_tetramer.pdb_179 1 mop_tetramer.pdb H 1 0.050719998777 1.007947000000 - 181 mop_tetramer.pdb_180 1 mop_tetramer.pdb H 1 0.050719998777 1.007947000000 - 182 mop_tetramer.pdb_181 1 mop_tetramer.pdb C 1 -0.113820001483 12.010780000000 - 183 mop_tetramer.pdb_182 1 mop_tetramer.pdb C 1 0.185029998422 12.010780000000 - 184 mop_tetramer.pdb_183 1 mop_tetramer.pdb C 1 -0.113820001483 12.010780000000 - 185 mop_tetramer.pdb_184 1 mop_tetramer.pdb C 1 -0.113820001483 12.010780000000 - 186 mop_tetramer.pdb_185 1 mop_tetramer.pdb O 1 -0.453509986401 15.999430000000 - 187 mop_tetramer.pdb_186 1 mop_tetramer.pdb C 1 0.747039973736 12.010780000000 - 188 mop_tetramer.pdb_187 1 mop_tetramer.pdb O 1 -0.608959972858 15.999430000000 - 189 mop_tetramer.pdb_188 1 mop_tetramer.pdb H 1 0.051610000432 1.007947000000 - 190 mop_tetramer.pdb_189 1 mop_tetramer.pdb H 1 0.051610000432 1.007947000000 - 191 mop_tetramer.pdb_190 1 mop_tetramer.pdb H 1 0.051610000432 1.007947000000 - 192 mop_tetramer.pdb_191 1 mop_tetramer.pdb H 1 0.051610000432 1.007947000000 - 193 mop_tetramer.pdb_192 1 mop_tetramer.pdb H 1 0.051610000432 1.007947000000 - 194 mop_tetramer.pdb_193 1 mop_tetramer.pdb H 1 0.051610000432 1.007947000000 - 195 mop_tetramer.pdb_194 1 mop_tetramer.pdb H 1 0.051610000432 1.007947000000 - 196 mop_tetramer.pdb_195 1 mop_tetramer.pdb H 1 0.051610000432 1.007947000000 - 197 mop_tetramer.pdb_196 1 mop_tetramer.pdb H 1 0.051610000432 1.007947000000 + 158 mop_tetramer.pdb_157 1 mop_tetramer.pdb H 1 0.146410003304 1.007947000000 + 159 mop_tetramer.pdb_158 1 mop_tetramer.pdb H 1 0.142330005765 1.007947000000 + 160 mop_tetramer.pdb_159 1 mop_tetramer.pdb H 1 0.158930003643 1.007947000000 + 161 mop_tetramer.pdb_160 1 mop_tetramer.pdb H 1 0.045159999281 1.007947000000 + 162 mop_tetramer.pdb_161 1 mop_tetramer.pdb H 1 0.045159999281 1.007947000000 + 163 mop_tetramer.pdb_162 1 mop_tetramer.pdb H 1 0.045159999281 1.007947000000 + 164 mop_tetramer.pdb_163 1 mop_tetramer.pdb H 1 0.140320003033 1.007947000000 + 165 mop_tetramer.pdb_164 1 mop_tetramer.pdb H 1 0.140119999647 1.007947000000 + 166 mop_tetramer.pdb_165 1 mop_tetramer.pdb H 1 0.145689994097 1.007947000000 + 167 mop_tetramer.pdb_166 1 mop_tetramer.pdb H 1 0.162340000272 1.007947000000 + 168 mop_tetramer.pdb_167 1 mop_tetramer.pdb H 1 0.136069998145 1.007947000000 + 169 mop_tetramer.pdb_168 1 mop_tetramer.pdb H 1 0.131449997425 1.007947000000 + 170 mop_tetramer.pdb_169 1 mop_tetramer.pdb H 1 0.076860003173 1.007947000000 + 171 mop_tetramer.pdb_170 1 mop_tetramer.pdb H 1 0.329199999571 1.007947000000 + 172 mop_tetramer.pdb_171 1 mop_tetramer.pdb H 1 0.048110000789 1.007947000000 + 173 mop_tetramer.pdb_172 1 mop_tetramer.pdb H 1 0.048110000789 1.007947000000 + 174 mop_tetramer.pdb_173 1 mop_tetramer.pdb H 1 0.048110000789 1.007947000000 + 175 mop_tetramer.pdb_174 1 mop_tetramer.pdb H 1 0.142330005765 1.007947000000 + 176 mop_tetramer.pdb_175 1 mop_tetramer.pdb H 1 0.146410003304 1.007947000000 + 177 mop_tetramer.pdb_176 1 mop_tetramer.pdb C 1 0.124480001628 12.010780000000 + 178 mop_tetramer.pdb_177 1 mop_tetramer.pdb O 1 -0.427630007267 15.999430000000 + 179 mop_tetramer.pdb_178 1 mop_tetramer.pdb H 1 0.050140000880 1.007947000000 + 180 mop_tetramer.pdb_179 1 mop_tetramer.pdb H 1 0.050140000880 1.007947000000 + 181 mop_tetramer.pdb_180 1 mop_tetramer.pdb H 1 0.050140000880 1.007947000000 + 182 mop_tetramer.pdb_181 1 mop_tetramer.pdb C 1 -0.113119997084 12.010780000000 + 183 mop_tetramer.pdb_182 1 mop_tetramer.pdb C 1 0.184359997511 12.010780000000 + 184 mop_tetramer.pdb_183 1 mop_tetramer.pdb C 1 -0.113119997084 12.010780000000 + 185 mop_tetramer.pdb_184 1 mop_tetramer.pdb C 1 -0.113119997084 12.010780000000 + 186 mop_tetramer.pdb_185 1 mop_tetramer.pdb O 1 -0.457509994507 15.999430000000 + 187 mop_tetramer.pdb_186 1 mop_tetramer.pdb C 1 0.748749971390 12.010780000000 + 188 mop_tetramer.pdb_187 1 mop_tetramer.pdb O 1 -0.604009985924 15.999430000000 + 189 mop_tetramer.pdb_188 1 mop_tetramer.pdb H 1 0.050790000707 1.007947000000 + 190 mop_tetramer.pdb_189 1 mop_tetramer.pdb H 1 0.050790000707 1.007947000000 + 191 mop_tetramer.pdb_190 1 mop_tetramer.pdb H 1 0.050790000707 1.007947000000 + 192 mop_tetramer.pdb_191 1 mop_tetramer.pdb H 1 0.050790000707 1.007947000000 + 193 mop_tetramer.pdb_192 1 mop_tetramer.pdb H 1 0.050790000707 1.007947000000 + 194 mop_tetramer.pdb_193 1 mop_tetramer.pdb H 1 0.050790000707 1.007947000000 + 195 mop_tetramer.pdb_194 1 mop_tetramer.pdb H 1 0.050790000707 1.007947000000 + 196 mop_tetramer.pdb_195 1 mop_tetramer.pdb H 1 0.050790000707 1.007947000000 + 197 mop_tetramer.pdb_196 1 mop_tetramer.pdb H 1 0.050790000707 1.007947000000 [ pairs ] ;ai aj funct - 54 73 1 + 60 80 1 + 20 38 1 + 52 81 1 + 108 126 1 + 185 191 1 + 96 122 1 + 14 15 1 + 98 118 1 + 158 159 1 + 126 130 1 + 154 172 1 + 167 168 1 + 64 66 1 + 2 177 1 + 9 14 1 + 38 45 1 + 170 171 1 + 5 8 1 + 89 114 1 + 7 25 1 + 62 78 1 + 142 161 1 + 82 86 1 + 16 37 1 + 23 45 1 + 51 87 1 + 19 40 1 + 51 76 1 + 140 143 1 + 107 128 1 + 184 197 1 + 18 22 1 + 103 123 1 + 171 186 1 + 104 107 1 + 110 157 1 + 147 150 1 + 62 82 1 + 142 165 1 + 61 64 1 + 140 156 1 + 182 194 1 + 3 43 1 + 22 40 1 + 53 58 1 + 184 190 1 + 2 25 1 + 103 116 1 + 148 168 1 + 65 90 1 + 6 44 1 + 126 127 1 + 157 158 1 + 96 101 1 + 103 109 1 + 6 13 1 + 9 20 1 + 152 155 1 + 63 86 1 + 139 164 1 + 4 7 1 + 11 28 1 + 26 27 1 + 110 130 1 + 114 115 1 + 186 192 1 + 140 149 1 + 5 14 1 + 182 187 1 + 96 121 1 + 25 178 1 + 131 132 1 + 152 166 1 + 98 117 1 + 139 175 1 + 149 152 1 + 8 33 1 + 63 79 1 + 140 169 1 + 139 157 1 + 8 13 1 82 85 1 + 10 29 1 89 93 1 + 106 122 1 16 36 1 - 141 144 1 - 4 7 1 - 186 196 1 + 83 90 1 104 124 1 - 67 89 1 - 63 84 1 - 127 135 1 - 184 187 1 - 98 121 1 - 151 172 1 - 65 80 1 - 5 14 1 - 62 66 1 + 185 194 1 + 96 125 1 + 15 18 1 + 2 4 1 + 107 127 1 + 184 196 1 + 17 21 1 + 108 111 1 + 126 133 1 147 167 1 - 1 181 1 - 141 164 1 + 150 170 1 + 96 107 1 + 170 174 1 + 147 160 1 98 103 1 - 133 158 1 - 140 166 1 - 82 89 1 + 7 28 1 + 62 81 1 + 54 75 1 + 11 14 1 25 26 1 - 106 126 1 - 8 33 1 - 9 20 1 20 34 1 - 4 44 1 + 141 146 1 52 77 1 - 8 13 1 - 186 189 1 + 53 64 1 50 88 1 - 52 57 1 - 105 108 1 - 185 191 1 - 14 24 1 - 95 120 1 - 126 130 1 1 5 1 - 147 160 1 - 60 81 1 + 185 187 1 + 184 189 1 + 95 120 1 + 91 115 1 + 93 131 1 64 82 1 - 109 134 1 - 170 171 1 - 148 151 1 - 38 41 1 - 45 49 1 + 164 165 1 + 95 113 1 + 170 187 1 + 156 159 1 + 63 85 1 + 8 19 1 147 153 1 + 140 166 1 49 87 1 - 54 59 1 - 19 40 1 + 10 15 1 + 182 197 1 15 35 1 - 3 6 1 - 103 123 1 + 186 191 1 + 51 72 1 + 108 124 1 + 18 38 1 + 107 133 1 + 14 24 1 + 52 63 1 66 84 1 - 95 113 1 - 102 112 1 - 154 172 1 + 56 57 1 + 151 174 1 + 138 176 1 175 176 1 - 142 161 1 - 2 177 1 - 107 129 1 - 97 102 1 - 8 19 1 + 63 89 1 + 62 67 1 + 82 84 1 + 109 135 1 186 195 1 - 133 137 1 - 140 145 1 - 7 28 1 - 51 76 1 - 52 63 1 15 28 1 + 58 59 1 + 101 116 1 47 71 1 - 11 14 1 - 18 22 1 - 103 116 1 + 185 193 1 127 134 1 - 65 90 1 - 151 171 1 - 182 197 1 - 96 101 1 - 61 65 1 - 142 165 1 - 1 180 1 - 142 147 1 + 151 187 1 + 17 20 1 + 70 71 1 + 97 108 1 + 48 51 1 + 108 110 1 + 151 167 1 + 154 174 1 + 92 112 1 + 3 177 1 + 9 16 1 + 170 173 1 + 91 94 1 + 139 160 1 + 142 163 1 + 45 88 1 + 32 33 1 106 125 1 - 53 58 1 - 140 149 1 + 140 165 1 + 45 68 1 + 19 42 1 + 133 137 1 16 19 1 - 22 40 1 + 140 145 1 51 69 1 - 185 190 1 15 21 1 - 96 121 1 - 104 107 1 - 94 132 1 - 131 132 1 - 103 109 1 - 10 15 1 - 148 168 1 - 126 129 1 + 107 130 1 + 153 169 1 + 183 188 1 + 151 171 1 171 188 1 - 60 80 1 - 137 175 1 - 109 124 1 - 152 155 1 - 108 126 1 + 6 33 1 + 8 11 1 + 1 180 1 38 40 1 - 140 169 1 - 19 39 1 - 153 186 1 - 185 194 1 - 26 27 1 - 25 178 1 - 62 82 1 - 126 133 1 - 98 117 1 - 58 68 1 - 182 194 1 - 69 70 1 - 110 128 1 + 144 145 1 + 94 101 1 + 34 35 1 + 5 43 1 + 142 147 1 + 57 72 1 + 182 196 1 + 19 35 1 + 22 42 1 + 1 44 1 + 112 115 1 + 185 190 1 + 107 123 1 + 53 60 1 + 106 111 1 + 1 24 1 + 94 132 1 + 126 129 1 47 50 1 - 139 164 1 + 6 26 1 150 166 1 - 170 174 1 - 111 133 1 - 59 62 1 - 139 157 1 - 107 128 1 - 6 33 1 - 149 152 1 - 6 13 1 - 106 122 1 - 9 16 1 - 53 64 1 + 50 53 1 + 137 175 1 + 90 113 1 + 94 114 1 + 21 37 1 + 48 88 1 + 109 125 1 + 19 39 1 + 140 151 1 186 194 1 - 7 27 1 - 185 187 1 - 15 18 1 - 2 4 1 - 5 43 1 - 184 196 1 - 96 107 1 + 48 68 1 + 55 76 1 + 135 159 1 + 153 186 1 + 91 131 1 49 52 1 95 116 1 152 168 1 + 52 55 1 + 98 119 1 + 155 171 1 4 178 1 - 182 187 1 - 150 170 1 - 170 187 1 + 69 70 1 100 101 1 + 50 57 1 64 78 1 - 61 64 1 - 6 26 1 - 54 75 1 - 141 146 1 + 64 67 1 + 95 98 1 + 143 164 1 + 139 159 1 + 111 127 1 + 145 160 1 + 10 31 1 + 110 136 1 + 146 147 1 + 133 156 1 20 23 1 - 8 11 1 - 7 20 1 + 182 193 1 18 34 1 50 77 1 - 63 86 1 - 184 189 1 - 50 57 1 - 91 115 1 - 151 174 1 - 93 131 1 - 114 115 1 + 107 129 1 + 9 12 1 + 97 100 1 + 92 95 1 152 154 1 - 35 36 1 - 59 79 1 - 21 47 1 + 1 179 1 + 38 39 1 + 93 113 1 + 138 165 1 138 145 1 + 110 129 1 20 36 1 + 61 65 1 + 141 148 1 + 19 45 1 + 59 62 1 + 23 39 1 47 87 1 - 186 191 1 - 101 116 1 - 51 72 1 - 18 38 1 - 185 193 1 - 46 69 1 + 136 156 1 + 66 113 1 + 76 77 1 + 185 189 1 + 68 71 1 50 70 1 - 63 79 1 - 151 187 1 - 17 20 1 - 156 159 1 - 48 51 1 - 151 167 1 - 182 193 1 + 49 58 1 + 106 110 1 + 97 104 1 51 54 1 - 138 176 1 - 3 177 1 - 170 173 1 - 60 63 1 - 59 72 1 + 126 128 1 + 9 32 1 + 7 43 1 + 35 36 1 102 103 1 - 94 97 1 - 82 84 1 + 89 112 1 + 111 133 1 + 21 47 1 + 138 158 1 + 78 79 1 141 152 1 49 69 1 - 19 42 1 - 153 169 1 - 10 31 1 - 63 83 1 + 109 124 1 + 186 193 1 + 6 9 1 184 195 1 + 135 138 1 + 46 69 1 99 120 1 66 86 1 13 28 1 - 183 188 1 - 70 71 1 + 95 115 1 + 154 183 1 89 132 1 - 154 174 1 150 169 1 - 39 47 1 - 96 99 1 - 89 112 1 - 142 163 1 - 113 114 1 - 91 94 1 - 94 101 1 - 108 122 1 - 59 65 1 - 140 165 1 - 97 104 1 + 149 153 1 + 95 108 1 + 99 102 1 + 8 34 1 + 7 27 1 + 94 97 1 + 7 16 1 54 74 1 134 157 1 - 32 33 1 + 58 68 1 + 10 30 1 24 27 1 186 197 1 - 53 56 1 - 19 35 1 + 137 140 1 20 22 1 - 55 72 1 - 1 44 1 - 1 24 1 - 62 78 1 - 94 121 1 - 151 173 1 + 182 192 1 + 83 91 1 + 104 125 1 92 132 1 - 139 160 1 - 46 48 1 - 92 112 1 + 53 56 1 + 51 60 1 + 39 47 1 + 96 99 1 + 63 84 1 22 69 1 - 34 35 1 + 59 79 1 + 7 20 1 150 155 1 - 21 37 1 139 142 1 - 9 32 1 - 137 157 1 - 48 88 1 - 8 34 1 - 7 43 1 - 9 12 1 - 53 60 1 - 140 151 1 - 144 145 1 - 48 68 1 - 55 76 1 + 53 76 1 + 110 128 1 + 45 70 1 + 52 78 1 186 190 1 - 22 42 1 51 71 1 + 55 72 1 18 37 1 - 3 27 1 - 63 89 1 - 45 88 1 - 110 157 1 + 66 92 1 + 155 187 1 120 121 1 - 45 68 1 - 94 114 1 - 97 108 1 - 50 53 1 - 170 172 1 + 105 109 1 + 123 124 1 + 94 121 1 + 151 173 1 + 65 81 1 + 96 112 1 + 6 15 1 + 46 48 1 + 7 10 1 38 42 1 - 6 9 1 + 166 167 1 + 143 160 1 + 94 103 1 + 59 72 1 + 135 175 1 + 21 46 1 93 96 1 - 135 159 1 + 62 66 1 82 83 1 - 133 156 1 - 19 41 1 - 106 111 1 - 153 188 1 - 158 159 1 + 60 81 1 + 137 157 1 + 109 134 1 + 137 146 1 + 5 25 1 136 139 1 - 7 16 1 + 12 13 1 51 64 1 - 153 168 1 - 10 30 1 - 91 131 1 - 52 55 1 - 98 119 1 - 155 171 1 - 182 196 1 - 90 113 1 + 185 192 1 + 3 27 1 + 67 83 1 + 60 63 1 + 1 26 1 + 66 85 1 + 55 58 1 154 173 1 - 110 130 1 - 143 160 1 - 133 176 1 - 1 179 1 - 64 67 1 - 95 98 1 - 107 130 1 - 146 147 1 - 6 15 1 + 96 105 1 + 170 172 1 + 8 24 1 + 87 88 1 + 11 32 1 + 59 65 1 + 139 148 1 + 146 156 1 + 142 162 1 + 54 73 1 + 141 164 1 138 141 1 - 19 45 1 134 136 1 - 23 39 1 + 141 144 1 + 19 41 1 22 48 1 - 76 77 1 - 185 189 1 + 186 196 1 + 153 188 1 79 80 1 18 23 1 + 153 168 1 + 113 114 1 + 127 135 1 152 170 1 - 65 91 1 - 5 25 1 - 126 128 1 - 122 123 1 - 143 164 1 - 12 13 1 - 57 72 1 + 184 187 1 + 45 49 1 + 52 57 1 + 98 121 1 + 50 59 1 64 80 1 - 139 159 1 - 145 160 1 - 38 39 1 - 112 115 1 + 39 46 1 + 103 106 1 + 8 37 1 + 133 176 1 + 63 83 1 + 8 17 1 139 152 1 143 146 1 93 102 1 54 77 1 - 107 123 1 150 154 1 - 21 36 1 - 92 95 1 - 141 148 1 - 8 24 1 - 136 156 1 + 82 89 1 + 10 33 1 + 106 126 1 + 133 158 1 + 4 44 1 52 68 1 + 182 195 1 + 186 189 1 22 41 1 + 97 120 1 4 24 1 - 11 28 1 - 96 122 1 - 68 71 1 + 108 122 1 + 54 59 1 + 67 89 1 95 131 1 - 135 138 1 184 191 1 - 14 15 1 99 116 1 - 50 59 1 - 62 81 1 + 52 61 1 148 169 1 - 110 136 1 - 93 113 1 + 65 91 1 + 105 108 1 + 151 172 1 + 97 102 1 + 65 80 1 + 122 123 1 43 44 1 - 138 165 1 - 167 168 1 95 104 1 - 109 125 1 + 102 112 1 + 1 181 1 + 148 151 1 + 38 41 1 136 176 1 - 107 127 1 + 7 32 1 90 92 1 - 97 100 1 + 21 36 1 138 147 1 - 66 113 1 - 8 37 1 - 20 38 1 - 23 45 1 - 52 81 1 - 137 140 1 - 49 58 1 - 8 17 1 - 106 110 1 - 186 193 1 - 83 91 1 - 140 143 1 - 11 32 1 - 52 61 1 - 10 29 1 - 7 10 1 - 78 79 1 - 95 115 1 - 154 183 1 - 98 118 1 - 182 195 1 - 97 120 1 - 110 129 1 - 99 102 1 - 64 66 1 - 138 158 1 - 38 45 1 - 108 111 1 - 82 86 1 - 149 153 1 - 53 76 1 - 16 37 1 - 140 156 1 - 51 87 1 - 3 43 1 - 104 125 1 - 10 33 1 - 63 85 1 - 184 197 1 - 95 108 1 - 65 81 1 - 62 67 1 - 126 127 1 - 171 186 1 - 89 114 1 - 94 103 1 - 108 124 1 - 107 133 1 - 147 150 1 - 111 127 1 - 135 175 1 - 21 46 1 - 164 165 1 - 137 146 1 - 52 78 1 - 7 32 1 - 105 109 1 - 185 192 1 - 51 60 1 - 67 83 1 - 96 112 1 - 66 92 1 - 1 26 1 - 155 187 1 - 184 190 1 - 2 25 1 - 123 124 1 - 182 192 1 - 96 105 1 - 109 135 1 - 166 167 1 - 56 57 1 - 87 88 1 - 9 14 1 - 186 192 1 - 83 90 1 - 7 25 1 - 96 125 1 - 55 58 1 - 5 8 1 - 157 158 1 - 66 85 1 - 17 21 1 - 45 70 1 - 152 166 1 - 139 175 1 - 58 59 1 - 39 46 1 - 103 106 1 - 142 162 1 - 6 44 1 - 108 110 1 - 139 148 1 - 146 156 1 + 3 6 1 [ bonds ] ;ai aj funct r k @@ -876,8 +876,8 @@ mop_tetramer.pdb 3 1 178 1 0.134574123280 252005.673256632901 1 2 1 0.122519838622 487602.327766196802 3 4 1 0.138719322718 301905.092578520998 - 4 26 1 0.108535849592 332422.631675317942 4 5 1 0.138719322718 301905.092578520998 + 4 26 1 0.108535849592 332422.631675317942 5 27 1 0.108535849592 332422.631675317942 5 6 1 0.138719322718 301905.092578520998 6 7 1 0.145462892503 233580.248617646750 @@ -888,7 +888,6 @@ mop_tetramer.pdb 3 10 11 1 0.136294580649 356218.264001121745 10 13 1 0.138719322718 301905.092578520998 11 12 1 0.142589505373 306888.771877388994 - 12 29 1 0.109389949263 309655.084322414012 12 30 1 0.109389949263 309655.084322414012 13 32 1 0.108535849592 332422.631675317942 13 14 1 0.138719322718 301905.092578520998 @@ -907,10 +906,11 @@ mop_tetramer.pdb 3 22 45 1 0.138189777668 412347.817359175009 23 41 1 0.109389949263 309655.084322414012 21 23 1 0.152190126495 221435.259290285845 - 24 25 1 0.138719322718 301905.092578520998 6 24 1 0.138719322718 301905.092578520998 + 24 25 1 0.138719322718 301905.092578520998 3 25 1 0.138719322718 301905.092578520998 9 28 1 0.108535849592 332422.631675317942 + 12 29 1 0.109389949263 309655.084322414012 12 31 1 0.109389949263 309655.084322414012 16 34 1 0.108535849592 332422.631675317942 17 35 1 0.108535849592 332422.631675317942 @@ -985,8 +985,8 @@ mop_tetramer.pdb 3 100 117 1 0.109389949263 309655.084322414012 100 118 1 0.109389949263 309655.084322414012 101 120 1 0.108535849592 332422.631675317942 - 101 102 1 0.138719322718 301905.092578520998 102 121 1 0.108535849592 332422.631675317942 + 101 102 1 0.138719322718 301905.092578520998 96 103 1 0.145462892503 233580.248617646750 103 108 1 0.138719322718 301905.092578520998 103 104 1 0.138719322718 301905.092578520998 @@ -1068,6 +1068,7 @@ mop_tetramer.pdb 3 182 190 1 0.109389949263 309655.084322414012 183 186 1 0.142589505373 306888.771877388994 183 184 1 0.152190126495 221435.259290285845 + 184 193 1 0.109389949263 309655.084322414012 184 192 1 0.109389949263 309655.084322414012 183 185 1 0.152190126495 221435.259290285845 186 187 1 0.134574123280 252005.673256632901 @@ -1075,7 +1076,6 @@ mop_tetramer.pdb 3 187 188 1 0.122519838622 487602.327766196802 182 189 1 0.109389949263 309655.084322414012 182 191 1 0.109389949263 309655.084322414012 - 184 193 1 0.109389949263 309655.084322414012 184 194 1 0.109389949263 309655.084322414012 185 195 1 0.109389949263 309655.084322414012 185 196 1 0.109389949263 309655.084322414012 @@ -1083,1438 +1083,1438 @@ mop_tetramer.pdb 3 [ angles ] ;ai aj ak funct theta k - 143 144 162 1 116.547586263400 445.222086509286 - 183 185 197 1 116.547586263400 445.222086509286 - 1 3 4 1 126.806242045100 484.492885493347 - 98 101 102 1 126.806242045100 484.492885493347 - 84 67 85 1 115.603099953300 408.161690475075 - 4 3 25 1 126.806242045100 484.492885493347 - 15 16 34 1 129.183592992600 285.070774532144 - 109 111 129 1 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1.534133333333 2 + 10 13 9 11 4 180.000000000000 1.534133333333 2 + 148 149 166 147 4 180.000000000000 1.534133333333 2 + 18 36 17 19 4 180.000000000000 1.534133333333 2 + 98 101 97 99 4 180.000000000000 1.534133333333 2 + 135 136 157 133 4 180.000000000000 1.534133333333 2 + 22 21 39 45 4 180.000000000000 1.394666666667 2 + 18 17 19 36 4 180.000000000000 1.534133333333 2 + 105 106 123 104 4 180.000000000000 1.534133333333 2 + 48 70 47 49 4 180.000000000000 1.534133333333 2 + 106 107 124 105 4 180.000000000000 1.534133333333 2 + 91 92 113 89 4 180.000000000000 1.534133333333 2 19 18 20 21 4 180.000000000000 1.534133333333 2 - 92 93 114 91 4 180.000000000000 1.534133333333 2 - 112 113 131 94 4 180.000000000000 1.534133333333 2 - 16 34 15 17 4 180.000000000000 1.534133333333 2 - 139 140 146 138 4 180.000000000000 1.534133333333 2 + 138 137 139 156 4 180.000000000000 1.534133333333 2 + 150 151 168 149 4 180.000000000000 1.534133333333 2 + 96 97 103 95 4 180.000000000000 1.534133333333 2 + 93 115 92 94 4 180.000000000000 1.534133333333 2 + 17 16 18 35 4 180.000000000000 1.534133333333 2 + 57 54 58 76 4 180.000000000000 1.534133333333 2 + 94 93 95 112 4 180.000000000000 1.534133333333 2 + 69 88 47 68 4 180.000000000000 1.534133333333 2 + 152 147 151 169 4 180.000000000000 1.534133333333 2 + 10 9 11 13 4 180.000000000000 1.534133333333 2 + 54 57 53 55 4 180.000000000000 1.534133333333 2 + 139 146 138 140 4 180.000000000000 1.534133333333 2 + 7 6 8 14 4 180.000000000000 1.534133333333 2 + 53 72 52 54 4 180.000000000000 1.534133333333 2 + 146 139 145 165 4 180.000000000000 1.534133333333 2 + 68 87 50 69 4 180.000000000000 1.534133333333 2 + 14 7 13 33 4 180.000000000000 1.534133333333 2 + 54 53 55 57 4 180.000000000000 1.534133333333 2 + 96 95 97 103 4 180.000000000000 1.534133333333 2 133 110 134 135 4 180.000000000000 1.534133333333 2 - 112 131 94 113 4 180.000000000000 1.534133333333 2 - 154 153 171 187 4 180.000000000000 1.394666666667 2 + 53 54 72 52 4 180.000000000000 1.534133333333 2 141 140 142 160 4 180.000000000000 1.534133333333 2 - 68 50 69 87 4 180.000000000000 1.534133333333 2 - 93 92 94 115 4 180.000000000000 1.534133333333 2 - 8 9 15 7 4 180.000000000000 1.534133333333 2 - 17 35 16 18 4 180.000000000000 1.534133333333 2 - 19 21 18 20 4 180.000000000000 1.534133333333 2 - 107 106 108 109 4 180.000000000000 1.534133333333 2 - 94 112 93 95 4 180.000000000000 1.534133333333 2 - 151 152 153 150 4 180.000000000000 1.534133333333 2 - 9 8 10 28 4 180.000000000000 1.534133333333 2 - 105 123 104 106 4 180.000000000000 1.534133333333 2 - 69 88 47 68 4 180.000000000000 1.534133333333 2 + 140 141 147 139 4 180.000000000000 1.534133333333 2 + 148 166 147 149 4 180.000000000000 1.534133333333 2 + 95 102 94 96 4 180.000000000000 1.534133333333 2 [ settles ] ;i funct dOH dHH @@ -2548,10 +2548,10 @@ MOL1 3 ;ai aj ak funct theta k 3 2 4 1 116.547586263400 445.222086509286 1 2 4 1 116.547586263400 445.222086509286 + 4 2 5 1 116.547586263400 445.222086509286 1 2 3 1 116.547586263400 445.222086509286 3 2 5 1 116.547586263400 445.222086509286 1 2 5 1 116.547586263400 445.222086509286 - 4 2 5 1 116.547586263400 445.222086509286 [ dihedrals ] ;ai aj ak al funct phi k diff --git a/terphenyl_simulations/data/topology_manager/451f9f45a29652b5a884e62224630297/system/mop_tetramer_system_hmr.top b/terphenyl_simulations/data/topology_manager/451f9f45a29652b5a884e62224630297/system/mop_tetramer_system_hmr.top index 6bfd6e8..739637f 100644 --- a/terphenyl_simulations/data/topology_manager/451f9f45a29652b5a884e62224630297/system/mop_tetramer_system_hmr.top +++ b/terphenyl_simulations/data/topology_manager/451f9f45a29652b5a884e62224630297/system/mop_tetramer_system_hmr.top @@ -2,7 +2,7 @@ ; File mop_tetramer_system_hmr.top was generated ; By user: tfobe (1000) ; On host:GLaDOS -; At date:Thu. September 4 17:18:50 2024 +; At date:Sat. October 6 14:54:26 2024 ; ; This is a standalone topology file ; @@ -231,203 +231,203 @@ mop_tetramer.pdb 3 [ atoms ] ; nr type resnr residue atom cgnr charge mass typeB chargeB massB ; residue 1 mop_tetramer.pdb rtp mop_tetramer.pdb q 0.0 - 1 mop_tetramer.pdb_0 1 mop_tetramer.pdb C 1 0.64472997 12.010780 ; qtot 0.644730 - 2 mop_tetramer.pdb_1 1 mop_tetramer.pdb O 2 -0.54461998 15.999430 ; qtot 0.100110 - 3 mop_tetramer.pdb_2 1 mop_tetramer.pdb C 3 -0.13655999 12.010780 ; qtot -0.036450 - 4 mop_tetramer.pdb_3 1 mop_tetramer.pdb C 4 -0.07654000 9.994886 ; qtot -0.112990 - 5 mop_tetramer.pdb_4 1 mop_tetramer.pdb C 5 -0.13053000 9.994886 ; qtot -0.243520 - 6 mop_tetramer.pdb_5 1 mop_tetramer.pdb C 6 0.00093000 12.010780 ; qtot -0.242590 - 7 mop_tetramer.pdb_6 1 mop_tetramer.pdb C 7 -0.07495000 12.010780 ; qtot -0.317540 - 8 mop_tetramer.pdb_7 1 mop_tetramer.pdb C 8 0.01006000 12.010780 ; qtot -0.307480 - 9 mop_tetramer.pdb_8 1 mop_tetramer.pdb C 9 -0.20004000 9.994886 ; qtot -0.507520 - 10 mop_tetramer.pdb_9 1 mop_tetramer.pdb C 10 0.12710001 12.010780 ; qtot -0.380420 - 11 mop_tetramer.pdb_10 1 mop_tetramer.pdb O 11 -0.32470000 15.999430 ; qtot -0.705120 - 12 mop_tetramer.pdb_11 1 mop_tetramer.pdb C 12 0.11105000 5.963098 ; qtot -0.594070 - 13 mop_tetramer.pdb_12 1 mop_tetramer.pdb C 13 -0.15203001 9.994886 ; qtot -0.746100 - 14 mop_tetramer.pdb_13 1 mop_tetramer.pdb C 14 -0.08216000 9.994886 ; qtot -0.828260 - 15 mop_tetramer.pdb_14 1 mop_tetramer.pdb C 15 -0.04539000 12.010780 ; qtot -0.873650 - 16 mop_tetramer.pdb_15 1 mop_tetramer.pdb C 16 -0.10870000 9.994886 ; qtot -0.982350 - 17 mop_tetramer.pdb_16 1 mop_tetramer.pdb C 17 -0.13226999 9.994886 ; qtot -1.114620 - 18 mop_tetramer.pdb_17 1 mop_tetramer.pdb C 18 -0.10233000 9.994886 ; qtot -1.216950 - 19 mop_tetramer.pdb_18 1 mop_tetramer.pdb C 19 -0.11176000 12.010780 ; qtot -1.328710 - 20 mop_tetramer.pdb_19 1 mop_tetramer.pdb C 20 -0.10647000 9.994886 ; qtot -1.435180 - 21 mop_tetramer.pdb_20 1 mop_tetramer.pdb C 21 0.14320000 9.994886 ; qtot -1.291980 - 22 mop_tetramer.pdb_21 1 mop_tetramer.pdb N 22 -0.56322998 11.990826 ; qtot -1.855210 - 23 mop_tetramer.pdb_22 1 mop_tetramer.pdb C 23 -0.10186000 5.963098 ; qtot -1.957070 - 24 mop_tetramer.pdb_23 1 mop_tetramer.pdb C 24 -0.13053000 9.994886 ; qtot -2.087600 - 25 mop_tetramer.pdb_24 1 mop_tetramer.pdb C 25 -0.07654000 9.994886 ; qtot -2.164140 - 26 mop_tetramer.pdb_25 1 mop_tetramer.pdb H 26 0.15558000 3.023841 ; qtot -2.008560 - 27 mop_tetramer.pdb_26 1 mop_tetramer.pdb H 27 0.14279000 3.023841 ; qtot -1.865770 - 28 mop_tetramer.pdb_27 1 mop_tetramer.pdb H 28 0.14445999 3.023841 ; qtot -1.721310 - 29 mop_tetramer.pdb_28 1 mop_tetramer.pdb H 29 0.04598000 3.023841 ; qtot -1.675330 - 30 mop_tetramer.pdb_29 1 mop_tetramer.pdb H 30 0.04598000 3.023841 ; qtot -1.629350 - 31 mop_tetramer.pdb_30 1 mop_tetramer.pdb H 31 0.04598000 3.023841 ; qtot -1.583370 - 32 mop_tetramer.pdb_31 1 mop_tetramer.pdb H 32 0.15497001 3.023841 ; qtot -1.428400 - 33 mop_tetramer.pdb_32 1 mop_tetramer.pdb H 33 0.14332999 3.023841 ; qtot -1.285070 - 34 mop_tetramer.pdb_33 1 mop_tetramer.pdb H 34 0.13642000 3.023841 ; qtot -1.148650 - 35 mop_tetramer.pdb_34 1 mop_tetramer.pdb H 35 0.13493000 3.023841 ; qtot -1.013720 - 36 mop_tetramer.pdb_35 1 mop_tetramer.pdb H 36 0.14135000 3.023841 ; qtot -0.872370 - 37 mop_tetramer.pdb_36 1 mop_tetramer.pdb H 37 0.13213000 3.023841 ; qtot -0.740240 - 38 mop_tetramer.pdb_37 1 mop_tetramer.pdb H 38 0.08875000 3.023841 ; qtot -0.651490 - 39 mop_tetramer.pdb_38 1 mop_tetramer.pdb H 39 0.30485001 3.023841 ; qtot -0.346640 - 40 mop_tetramer.pdb_39 1 mop_tetramer.pdb H 40 0.04441000 3.023841 ; qtot -0.302230 - 41 mop_tetramer.pdb_40 1 mop_tetramer.pdb H 41 0.04441000 3.023841 ; qtot -0.257820 - 42 mop_tetramer.pdb_41 1 mop_tetramer.pdb H 42 0.04441000 3.023841 ; qtot -0.213410 - 43 mop_tetramer.pdb_42 1 mop_tetramer.pdb H 43 0.14279000 3.023841 ; qtot -0.070620 - 44 mop_tetramer.pdb_43 1 mop_tetramer.pdb H 44 0.15558000 3.023841 ; qtot 0.084960 - 45 mop_tetramer.pdb_44 1 mop_tetramer.pdb C 45 0.67558002 12.010780 ; qtot 0.760540 - 46 mop_tetramer.pdb_45 1 mop_tetramer.pdb O 46 -0.59913999 15.999430 ; qtot 0.161400 - 47 mop_tetramer.pdb_46 1 mop_tetramer.pdb C 47 -0.14227000 12.010780 ; qtot 0.019130 - 48 mop_tetramer.pdb_47 1 mop_tetramer.pdb C 48 -0.09007000 9.994886 ; qtot -0.070940 - 49 mop_tetramer.pdb_48 1 mop_tetramer.pdb C 49 -0.12784000 9.994886 ; qtot -0.198780 - 50 mop_tetramer.pdb_49 1 mop_tetramer.pdb C 50 -0.00911000 12.010780 ; qtot -0.207890 - 51 mop_tetramer.pdb_50 1 mop_tetramer.pdb C 51 -0.07687000 12.010780 ; qtot -0.284760 - 52 mop_tetramer.pdb_51 1 mop_tetramer.pdb C 52 0.00618000 12.010780 ; qtot -0.278580 - 53 mop_tetramer.pdb_52 1 mop_tetramer.pdb C 53 -0.14382000 9.994886 ; qtot -0.422400 - 54 mop_tetramer.pdb_53 1 mop_tetramer.pdb C 54 0.12996000 12.010780 ; qtot -0.292440 - 55 mop_tetramer.pdb_54 1 mop_tetramer.pdb O 55 -0.32583001 15.999430 ; qtot -0.618270 - 56 mop_tetramer.pdb_55 1 mop_tetramer.pdb C 56 0.11367000 5.963098 ; qtot -0.504600 - 57 mop_tetramer.pdb_56 1 mop_tetramer.pdb C 57 -0.20403001 9.994886 ; qtot -0.708630 - 58 mop_tetramer.pdb_57 1 mop_tetramer.pdb C 58 -0.08176000 9.994886 ; qtot -0.790390 - 59 mop_tetramer.pdb_58 1 mop_tetramer.pdb C 59 -0.04178000 12.010780 ; qtot -0.832170 - 60 mop_tetramer.pdb_59 1 mop_tetramer.pdb C 60 -0.10453000 9.994886 ; qtot -0.936700 - 61 mop_tetramer.pdb_60 1 mop_tetramer.pdb C 61 -0.13093001 9.994886 ; qtot -1.067630 - 62 mop_tetramer.pdb_61 1 mop_tetramer.pdb C 62 -0.11210000 9.994886 ; qtot -1.179730 - 63 mop_tetramer.pdb_62 1 mop_tetramer.pdb C 63 -0.10447000 12.010780 ; qtot -1.284200 - 64 mop_tetramer.pdb_63 1 mop_tetramer.pdb C 64 -0.10788000 9.994886 ; qtot -1.392080 - 65 mop_tetramer.pdb_64 1 mop_tetramer.pdb C 65 0.15279999 9.994886 ; qtot -1.239280 - 66 mop_tetramer.pdb_65 1 mop_tetramer.pdb N 66 -0.56630999 11.990826 ; qtot -1.805590 - 67 mop_tetramer.pdb_66 1 mop_tetramer.pdb C 67 -0.11241000 5.963098 ; qtot -1.918000 - 68 mop_tetramer.pdb_67 1 mop_tetramer.pdb C 68 -0.12784000 9.994886 ; qtot -2.045840 - 69 mop_tetramer.pdb_68 1 mop_tetramer.pdb C 69 -0.09007000 9.994886 ; qtot -2.135910 - 70 mop_tetramer.pdb_69 1 mop_tetramer.pdb H 70 0.14753000 3.023841 ; qtot -1.988380 - 71 mop_tetramer.pdb_70 1 mop_tetramer.pdb H 71 0.13923000 3.023841 ; qtot -1.849150 - 72 mop_tetramer.pdb_71 1 mop_tetramer.pdb H 72 0.15606000 3.023841 ; qtot -1.693090 - 73 mop_tetramer.pdb_72 1 mop_tetramer.pdb H 73 0.04572000 3.023841 ; qtot -1.647370 - 74 mop_tetramer.pdb_73 1 mop_tetramer.pdb H 74 0.04572000 3.023841 ; qtot -1.601650 - 75 mop_tetramer.pdb_74 1 mop_tetramer.pdb H 75 0.04572000 3.023841 ; qtot -1.555930 - 76 mop_tetramer.pdb_75 1 mop_tetramer.pdb H 76 0.14136000 3.023841 ; qtot -1.414570 - 77 mop_tetramer.pdb_76 1 mop_tetramer.pdb H 77 0.14129999 3.023841 ; qtot -1.273270 - 78 mop_tetramer.pdb_77 1 mop_tetramer.pdb H 78 0.13713001 3.023841 ; qtot -1.136140 - 79 mop_tetramer.pdb_78 1 mop_tetramer.pdb H 79 0.14022000 3.023841 ; qtot -0.995920 - 80 mop_tetramer.pdb_79 1 mop_tetramer.pdb H 80 0.14090000 3.023841 ; qtot -0.855020 - 81 mop_tetramer.pdb_80 1 mop_tetramer.pdb H 81 0.13635001 3.023841 ; qtot -0.718670 - 82 mop_tetramer.pdb_81 1 mop_tetramer.pdb H 82 0.08519000 3.023841 ; qtot -0.633480 - 83 mop_tetramer.pdb_82 1 mop_tetramer.pdb H 83 0.31103000 3.023841 ; qtot -0.322450 - 84 mop_tetramer.pdb_83 1 mop_tetramer.pdb H 84 0.04621000 3.023841 ; qtot -0.276240 - 85 mop_tetramer.pdb_84 1 mop_tetramer.pdb H 85 0.04621000 3.023841 ; qtot -0.230030 - 86 mop_tetramer.pdb_85 1 mop_tetramer.pdb H 86 0.04621000 3.023841 ; qtot -0.183820 - 87 mop_tetramer.pdb_86 1 mop_tetramer.pdb H 87 0.13923000 3.023841 ; qtot -0.044590 - 88 mop_tetramer.pdb_87 1 mop_tetramer.pdb H 88 0.14753000 3.023841 ; qtot 0.102940 - 89 mop_tetramer.pdb_88 1 mop_tetramer.pdb C 89 0.67383999 12.010780 ; qtot 0.776780 - 90 mop_tetramer.pdb_89 1 mop_tetramer.pdb O 90 -0.62090999 15.999430 ; qtot 0.155870 - 91 mop_tetramer.pdb_90 1 mop_tetramer.pdb C 91 -0.13902999 12.010780 ; qtot 0.016840 - 92 mop_tetramer.pdb_91 1 mop_tetramer.pdb C 92 -0.09710000 9.994886 ; qtot -0.080260 - 93 mop_tetramer.pdb_92 1 mop_tetramer.pdb C 93 -0.12771000 9.994886 ; qtot -0.207970 - 94 mop_tetramer.pdb_93 1 mop_tetramer.pdb C 94 -0.00469000 12.010780 ; qtot -0.212660 - 95 mop_tetramer.pdb_94 1 mop_tetramer.pdb C 95 -0.07852000 12.010780 ; qtot -0.291180 - 96 mop_tetramer.pdb_95 1 mop_tetramer.pdb C 96 0.01013000 12.010780 ; qtot -0.281050 - 97 mop_tetramer.pdb_96 1 mop_tetramer.pdb C 97 -0.14906000 9.994886 ; qtot -0.430110 - 98 mop_tetramer.pdb_97 1 mop_tetramer.pdb C 98 0.12918000 12.010780 ; qtot -0.300930 - 99 mop_tetramer.pdb_98 1 mop_tetramer.pdb O 99 -0.32824999 15.999430 ; qtot -0.629180 - 100 mop_tetramer.pdb_99 1 mop_tetramer.pdb C 100 0.11331000 5.963098 ; qtot -0.515870 - 101 mop_tetramer.pdb_100 1 mop_tetramer.pdb C 101 -0.20027000 9.994886 ; qtot -0.716140 - 102 mop_tetramer.pdb_101 1 mop_tetramer.pdb C 102 -0.08081000 9.994886 ; qtot -0.796950 - 103 mop_tetramer.pdb_102 1 mop_tetramer.pdb C 103 -0.04538000 12.010780 ; qtot -0.842330 - 104 mop_tetramer.pdb_103 1 mop_tetramer.pdb C 104 -0.11035000 9.994886 ; qtot -0.952680 - 105 mop_tetramer.pdb_104 1 mop_tetramer.pdb C 105 -0.13344000 9.994886 ; qtot -1.086120 - 106 mop_tetramer.pdb_105 1 mop_tetramer.pdb C 106 -0.10299000 9.994886 ; qtot -1.189110 - 107 mop_tetramer.pdb_106 1 mop_tetramer.pdb C 107 -0.10946000 12.010780 ; qtot -1.298570 - 108 mop_tetramer.pdb_107 1 mop_tetramer.pdb C 108 -0.10421000 9.994886 ; qtot -1.402780 - 109 mop_tetramer.pdb_108 1 mop_tetramer.pdb C 109 0.15011001 9.994886 ; qtot -1.252670 - 110 mop_tetramer.pdb_109 1 mop_tetramer.pdb N 110 -0.56923997 11.990826 ; qtot -1.821910 - 111 mop_tetramer.pdb_110 1 mop_tetramer.pdb C 111 -0.10299000 5.963098 ; qtot -1.924900 - 112 mop_tetramer.pdb_111 1 mop_tetramer.pdb C 112 -0.12771000 9.994886 ; qtot -2.052610 - 113 mop_tetramer.pdb_112 1 mop_tetramer.pdb C 113 -0.09710000 9.994886 ; qtot -2.149710 - 114 mop_tetramer.pdb_113 1 mop_tetramer.pdb H 114 0.14962000 3.023841 ; qtot -2.000090 - 115 mop_tetramer.pdb_114 1 mop_tetramer.pdb H 115 0.14295000 3.023841 ; qtot -1.857140 - 116 mop_tetramer.pdb_115 1 mop_tetramer.pdb H 116 0.15548000 3.023841 ; qtot -1.701660 - 117 mop_tetramer.pdb_116 1 mop_tetramer.pdb H 117 0.04666000 3.023841 ; qtot -1.655000 - 118 mop_tetramer.pdb_117 1 mop_tetramer.pdb H 118 0.04666000 3.023841 ; qtot -1.608340 - 119 mop_tetramer.pdb_118 1 mop_tetramer.pdb H 119 0.04666000 3.023841 ; qtot -1.561680 - 120 mop_tetramer.pdb_119 1 mop_tetramer.pdb H 120 0.14279000 3.023841 ; qtot -1.418890 - 121 mop_tetramer.pdb_120 1 mop_tetramer.pdb H 121 0.13926999 3.023841 ; qtot -1.279620 - 122 mop_tetramer.pdb_121 1 mop_tetramer.pdb H 122 0.13393000 3.023841 ; qtot -1.145690 - 123 mop_tetramer.pdb_122 1 mop_tetramer.pdb H 123 0.13429999 3.023841 ; qtot -1.011390 - 124 mop_tetramer.pdb_123 1 mop_tetramer.pdb H 124 0.14181000 3.023841 ; qtot -0.869580 - 125 mop_tetramer.pdb_124 1 mop_tetramer.pdb H 125 0.13225999 3.023841 ; qtot -0.737320 - 126 mop_tetramer.pdb_125 1 mop_tetramer.pdb H 126 0.08748000 3.023841 ; qtot -0.649840 - 127 mop_tetramer.pdb_126 1 mop_tetramer.pdb H 127 0.30845001 3.023841 ; qtot -0.341390 - 128 mop_tetramer.pdb_127 1 mop_tetramer.pdb H 128 0.04415000 3.023841 ; qtot -0.297240 - 129 mop_tetramer.pdb_128 1 mop_tetramer.pdb H 129 0.04415000 3.023841 ; qtot -0.253090 - 130 mop_tetramer.pdb_129 1 mop_tetramer.pdb H 130 0.04415000 3.023841 ; qtot -0.208940 - 131 mop_tetramer.pdb_130 1 mop_tetramer.pdb H 131 0.14295000 3.023841 ; qtot -0.065990 - 132 mop_tetramer.pdb_131 1 mop_tetramer.pdb H 132 0.14962000 3.023841 ; qtot 0.083630 - 133 mop_tetramer.pdb_132 1 mop_tetramer.pdb C 133 0.67761999 12.010780 ; qtot 0.761250 - 134 mop_tetramer.pdb_133 1 mop_tetramer.pdb O 134 -0.60363001 15.999430 ; qtot 0.157620 - 135 mop_tetramer.pdb_134 1 mop_tetramer.pdb C 135 -0.14371000 12.010780 ; qtot 0.013910 - 136 mop_tetramer.pdb_135 1 mop_tetramer.pdb C 136 -0.09234000 9.994886 ; qtot -0.078430 - 137 mop_tetramer.pdb_136 1 mop_tetramer.pdb C 137 -0.12521000 9.994886 ; qtot -0.203640 - 138 mop_tetramer.pdb_137 1 mop_tetramer.pdb C 138 -0.00710000 12.010780 ; qtot -0.210740 - 139 mop_tetramer.pdb_138 1 mop_tetramer.pdb C 139 -0.07687000 12.010780 ; qtot -0.287610 - 140 mop_tetramer.pdb_139 1 mop_tetramer.pdb C 140 0.01077000 12.010780 ; qtot -0.276840 - 141 mop_tetramer.pdb_140 1 mop_tetramer.pdb C 141 -0.14527000 9.994886 ; qtot -0.422110 - 142 mop_tetramer.pdb_141 1 mop_tetramer.pdb C 142 0.12676001 12.010780 ; qtot -0.295350 - 143 mop_tetramer.pdb_142 1 mop_tetramer.pdb O 143 -0.32563001 15.999430 ; qtot -0.620980 - 144 mop_tetramer.pdb_143 1 mop_tetramer.pdb C 144 0.11316000 5.963098 ; qtot -0.507820 - 145 mop_tetramer.pdb_144 1 mop_tetramer.pdb C 145 -0.20400999 9.994886 ; qtot -0.711830 - 146 mop_tetramer.pdb_145 1 mop_tetramer.pdb C 146 -0.08251000 9.994886 ; qtot -0.794340 - 147 mop_tetramer.pdb_146 1 mop_tetramer.pdb C 147 -0.04994000 12.010780 ; qtot -0.844280 - 148 mop_tetramer.pdb_147 1 mop_tetramer.pdb C 148 -0.09722000 9.994886 ; qtot -0.941500 - 149 mop_tetramer.pdb_148 1 mop_tetramer.pdb C 149 -0.12068000 9.994886 ; qtot -1.062180 - 150 mop_tetramer.pdb_149 1 mop_tetramer.pdb C 150 -0.11203000 9.994886 ; qtot -1.174210 - 151 mop_tetramer.pdb_150 1 mop_tetramer.pdb C 151 -0.11192000 12.010780 ; qtot -1.286130 - 152 mop_tetramer.pdb_151 1 mop_tetramer.pdb C 152 -0.11062000 9.994886 ; qtot -1.396750 - 153 mop_tetramer.pdb_152 1 mop_tetramer.pdb C 153 0.16686000 9.994886 ; qtot -1.229890 - 154 mop_tetramer.pdb_153 1 mop_tetramer.pdb N 154 -0.55741000 11.990826 ; qtot -1.787300 - 155 mop_tetramer.pdb_154 1 mop_tetramer.pdb C 155 -0.11486000 5.963098 ; qtot -1.902160 - 156 mop_tetramer.pdb_155 1 mop_tetramer.pdb C 156 -0.12521000 9.994886 ; qtot -2.027370 - 157 mop_tetramer.pdb_156 1 mop_tetramer.pdb C 157 -0.09234000 9.994886 ; qtot -2.119710 - 158 mop_tetramer.pdb_157 1 mop_tetramer.pdb H 158 0.14634000 3.023841 ; qtot -1.973370 - 159 mop_tetramer.pdb_158 1 mop_tetramer.pdb H 159 0.14224000 3.023841 ; qtot -1.831130 - 160 mop_tetramer.pdb_159 1 mop_tetramer.pdb H 160 0.15803000 3.023841 ; qtot -1.673100 - 161 mop_tetramer.pdb_160 1 mop_tetramer.pdb H 161 0.04525000 3.023841 ; qtot -1.627850 - 162 mop_tetramer.pdb_161 1 mop_tetramer.pdb H 162 0.04525000 3.023841 ; qtot -1.582600 - 163 mop_tetramer.pdb_162 1 mop_tetramer.pdb H 163 0.04525000 3.023841 ; qtot -1.537350 - 164 mop_tetramer.pdb_163 1 mop_tetramer.pdb H 164 0.14023000 3.023841 ; qtot -1.397120 - 165 mop_tetramer.pdb_164 1 mop_tetramer.pdb H 165 0.14030001 3.023841 ; qtot -1.256820 - 166 mop_tetramer.pdb_165 1 mop_tetramer.pdb H 166 0.14557999 3.023841 ; qtot -1.111240 - 167 mop_tetramer.pdb_166 1 mop_tetramer.pdb H 167 0.16332000 3.023841 ; qtot -0.947920 - 168 mop_tetramer.pdb_167 1 mop_tetramer.pdb H 168 0.13648000 3.023841 ; qtot -0.811440 - 169 mop_tetramer.pdb_168 1 mop_tetramer.pdb H 169 0.13186000 3.023841 ; qtot -0.679580 - 170 mop_tetramer.pdb_169 1 mop_tetramer.pdb H 170 0.08017000 3.023841 ; qtot -0.599410 - 171 mop_tetramer.pdb_170 1 mop_tetramer.pdb H 171 0.32916999 3.023841 ; qtot -0.270240 - 172 mop_tetramer.pdb_171 1 mop_tetramer.pdb H 172 0.04687000 3.023841 ; qtot -0.223370 - 173 mop_tetramer.pdb_172 1 mop_tetramer.pdb H 173 0.04687000 3.023841 ; qtot -0.176500 - 174 mop_tetramer.pdb_173 1 mop_tetramer.pdb H 174 0.04687000 3.023841 ; qtot -0.129630 - 175 mop_tetramer.pdb_174 1 mop_tetramer.pdb H 175 0.14224000 3.023841 ; qtot 0.012610 - 176 mop_tetramer.pdb_175 1 mop_tetramer.pdb H 176 0.14634000 3.023841 ; qtot 0.158950 - 177 mop_tetramer.pdb_176 1 mop_tetramer.pdb C 177 0.12430000 5.963098 ; qtot 0.283250 - 178 mop_tetramer.pdb_177 1 mop_tetramer.pdb O 178 -0.42804000 15.999430 ; qtot -0.144790 - 179 mop_tetramer.pdb_178 1 mop_tetramer.pdb H 179 0.05072000 3.023841 ; qtot -0.094070 - 180 mop_tetramer.pdb_179 1 mop_tetramer.pdb H 180 0.05072000 3.023841 ; qtot -0.043350 - 181 mop_tetramer.pdb_180 1 mop_tetramer.pdb H 181 0.05072000 3.023841 ; qtot 0.007370 - 182 mop_tetramer.pdb_181 1 mop_tetramer.pdb C 182 -0.11382000 5.963098 ; qtot -0.106450 - 183 mop_tetramer.pdb_182 1 mop_tetramer.pdb C 183 0.18503000 12.010780 ; qtot 0.078580 - 184 mop_tetramer.pdb_183 1 mop_tetramer.pdb C 184 -0.11382000 5.963098 ; qtot -0.035240 - 185 mop_tetramer.pdb_184 1 mop_tetramer.pdb C 185 -0.11382000 5.963098 ; qtot -0.149060 - 186 mop_tetramer.pdb_185 1 mop_tetramer.pdb O 186 -0.45350999 15.999430 ; qtot -0.602570 - 187 mop_tetramer.pdb_186 1 mop_tetramer.pdb C 187 0.74703997 12.010780 ; qtot 0.144470 - 188 mop_tetramer.pdb_187 1 mop_tetramer.pdb O 188 -0.60895997 15.999430 ; qtot -0.464490 - 189 mop_tetramer.pdb_188 1 mop_tetramer.pdb H 189 0.05161000 3.023841 ; qtot -0.412880 - 190 mop_tetramer.pdb_189 1 mop_tetramer.pdb H 190 0.05161000 3.023841 ; qtot -0.361270 - 191 mop_tetramer.pdb_190 1 mop_tetramer.pdb H 191 0.05161000 3.023841 ; qtot -0.309660 - 192 mop_tetramer.pdb_191 1 mop_tetramer.pdb H 192 0.05161000 3.023841 ; qtot -0.258050 - 193 mop_tetramer.pdb_192 1 mop_tetramer.pdb H 193 0.05161000 3.023841 ; qtot -0.206440 - 194 mop_tetramer.pdb_193 1 mop_tetramer.pdb H 194 0.05161000 3.023841 ; qtot -0.154830 - 195 mop_tetramer.pdb_194 1 mop_tetramer.pdb H 195 0.05161000 3.023841 ; qtot -0.103220 - 196 mop_tetramer.pdb_195 1 mop_tetramer.pdb H 196 0.05161000 3.023841 ; qtot -0.051610 - 197 mop_tetramer.pdb_196 1 mop_tetramer.pdb H 197 0.05161000 3.023841 ; qtot 0.000000 + 1 mop_tetramer.pdb_0 1 mop_tetramer.pdb C 1 0.64594001 12.010780 ; qtot 0.645940 + 2 mop_tetramer.pdb_1 1 mop_tetramer.pdb O 2 -0.54408997 15.999430 ; qtot 0.101850 + 3 mop_tetramer.pdb_2 1 mop_tetramer.pdb C 3 -0.13605000 12.010780 ; qtot -0.034200 + 4 mop_tetramer.pdb_3 1 mop_tetramer.pdb C 4 -0.07580000 9.994886 ; qtot -0.110000 + 5 mop_tetramer.pdb_4 1 mop_tetramer.pdb C 5 -0.13068999 9.994886 ; qtot -0.240690 + 6 mop_tetramer.pdb_5 1 mop_tetramer.pdb C 6 -0.00120000 12.010780 ; qtot -0.241890 + 7 mop_tetramer.pdb_6 1 mop_tetramer.pdb C 7 -0.07318000 12.010780 ; qtot -0.315070 + 8 mop_tetramer.pdb_7 1 mop_tetramer.pdb C 8 0.00944000 12.010780 ; qtot -0.305630 + 9 mop_tetramer.pdb_8 1 mop_tetramer.pdb C 9 -0.19862001 9.994886 ; qtot -0.504250 + 10 mop_tetramer.pdb_9 1 mop_tetramer.pdb C 10 0.12661000 12.010780 ; qtot -0.377640 + 11 mop_tetramer.pdb_10 1 mop_tetramer.pdb O 11 -0.32545999 15.999430 ; qtot -0.703100 + 12 mop_tetramer.pdb_11 1 mop_tetramer.pdb C 12 0.11208000 5.963098 ; qtot -0.591020 + 13 mop_tetramer.pdb_12 1 mop_tetramer.pdb C 13 -0.15267000 9.994886 ; qtot -0.743690 + 14 mop_tetramer.pdb_13 1 mop_tetramer.pdb C 14 -0.08147000 9.994886 ; qtot -0.825160 + 15 mop_tetramer.pdb_14 1 mop_tetramer.pdb C 15 -0.04588000 12.010780 ; qtot -0.871040 + 16 mop_tetramer.pdb_15 1 mop_tetramer.pdb C 16 -0.10878000 9.994886 ; qtot -0.979820 + 17 mop_tetramer.pdb_16 1 mop_tetramer.pdb C 17 -0.13185000 9.994886 ; qtot -1.111670 + 18 mop_tetramer.pdb_17 1 mop_tetramer.pdb C 18 -0.10224000 9.994886 ; qtot -1.213910 + 19 mop_tetramer.pdb_18 1 mop_tetramer.pdb C 19 -0.11284000 12.010780 ; qtot -1.326750 + 20 mop_tetramer.pdb_19 1 mop_tetramer.pdb C 20 -0.10724000 9.994886 ; qtot -1.433990 + 21 mop_tetramer.pdb_20 1 mop_tetramer.pdb C 21 0.14228000 9.994886 ; qtot -1.291710 + 22 mop_tetramer.pdb_21 1 mop_tetramer.pdb N 22 -0.55967999 11.990826 ; qtot -1.851390 + 23 mop_tetramer.pdb_22 1 mop_tetramer.pdb C 23 -0.10100000 5.963098 ; qtot -1.952390 + 24 mop_tetramer.pdb_23 1 mop_tetramer.pdb C 24 -0.13068999 9.994886 ; qtot -2.083080 + 25 mop_tetramer.pdb_24 1 mop_tetramer.pdb C 25 -0.07580000 9.994886 ; qtot -2.158880 + 26 mop_tetramer.pdb_25 1 mop_tetramer.pdb H 26 0.15527999 3.023841 ; qtot -2.003600 + 27 mop_tetramer.pdb_26 1 mop_tetramer.pdb H 27 0.14316000 3.023841 ; qtot -1.860440 + 28 mop_tetramer.pdb_27 1 mop_tetramer.pdb H 28 0.14471000 3.023841 ; qtot -1.715730 + 29 mop_tetramer.pdb_28 1 mop_tetramer.pdb H 29 0.04514000 3.023841 ; qtot -1.670590 + 30 mop_tetramer.pdb_29 1 mop_tetramer.pdb H 30 0.04514000 3.023841 ; qtot -1.625450 + 31 mop_tetramer.pdb_30 1 mop_tetramer.pdb H 31 0.04514000 3.023841 ; qtot -1.580310 + 32 mop_tetramer.pdb_31 1 mop_tetramer.pdb H 32 0.15500000 3.023841 ; qtot -1.425310 + 33 mop_tetramer.pdb_32 1 mop_tetramer.pdb H 33 0.14297999 3.023841 ; qtot -1.282330 + 34 mop_tetramer.pdb_33 1 mop_tetramer.pdb H 34 0.13668001 3.023841 ; qtot -1.145650 + 35 mop_tetramer.pdb_34 1 mop_tetramer.pdb H 35 0.13439000 3.023841 ; qtot -1.011260 + 36 mop_tetramer.pdb_35 1 mop_tetramer.pdb H 36 0.14232001 3.023841 ; qtot -0.868940 + 37 mop_tetramer.pdb_36 1 mop_tetramer.pdb H 37 0.13217001 3.023841 ; qtot -0.736770 + 38 mop_tetramer.pdb_37 1 mop_tetramer.pdb H 38 0.08908000 3.023841 ; qtot -0.647690 + 39 mop_tetramer.pdb_38 1 mop_tetramer.pdb H 39 0.30287999 3.023841 ; qtot -0.344810 + 40 mop_tetramer.pdb_39 1 mop_tetramer.pdb H 40 0.04456000 3.023841 ; qtot -0.300250 + 41 mop_tetramer.pdb_40 1 mop_tetramer.pdb H 41 0.04456000 3.023841 ; qtot -0.255690 + 42 mop_tetramer.pdb_41 1 mop_tetramer.pdb H 42 0.04456000 3.023841 ; qtot -0.211130 + 43 mop_tetramer.pdb_42 1 mop_tetramer.pdb H 43 0.14316000 3.023841 ; qtot -0.067970 + 44 mop_tetramer.pdb_43 1 mop_tetramer.pdb H 44 0.15527999 3.023841 ; qtot 0.087310 + 45 mop_tetramer.pdb_44 1 mop_tetramer.pdb C 45 0.67210001 12.010780 ; qtot 0.759410 + 46 mop_tetramer.pdb_45 1 mop_tetramer.pdb O 46 -0.59964001 15.999430 ; qtot 0.159770 + 47 mop_tetramer.pdb_46 1 mop_tetramer.pdb C 47 -0.14049000 12.010780 ; qtot 0.019280 + 48 mop_tetramer.pdb_47 1 mop_tetramer.pdb C 48 -0.09019000 9.994886 ; qtot -0.070910 + 49 mop_tetramer.pdb_48 1 mop_tetramer.pdb C 49 -0.12808999 9.994886 ; qtot -0.199000 + 50 mop_tetramer.pdb_49 1 mop_tetramer.pdb C 50 -0.00934000 12.010780 ; qtot -0.208340 + 51 mop_tetramer.pdb_50 1 mop_tetramer.pdb C 51 -0.07654000 12.010780 ; qtot -0.284880 + 52 mop_tetramer.pdb_51 1 mop_tetramer.pdb C 52 0.00703000 12.010780 ; qtot -0.277850 + 53 mop_tetramer.pdb_52 1 mop_tetramer.pdb C 53 -0.14771000 9.994886 ; qtot -0.425560 + 54 mop_tetramer.pdb_53 1 mop_tetramer.pdb C 54 0.12828000 12.010780 ; qtot -0.297280 + 55 mop_tetramer.pdb_54 1 mop_tetramer.pdb O 55 -0.32437000 15.999430 ; qtot -0.621650 + 56 mop_tetramer.pdb_55 1 mop_tetramer.pdb C 56 0.11312000 5.963098 ; qtot -0.508530 + 57 mop_tetramer.pdb_56 1 mop_tetramer.pdb C 57 -0.20108999 9.994886 ; qtot -0.709620 + 58 mop_tetramer.pdb_57 1 mop_tetramer.pdb C 58 -0.08216000 9.994886 ; qtot -0.791780 + 59 mop_tetramer.pdb_58 1 mop_tetramer.pdb C 59 -0.04152000 12.010780 ; qtot -0.833300 + 60 mop_tetramer.pdb_59 1 mop_tetramer.pdb C 60 -0.10390000 9.994886 ; qtot -0.937200 + 61 mop_tetramer.pdb_60 1 mop_tetramer.pdb C 61 -0.13107000 9.994886 ; qtot -1.068270 + 62 mop_tetramer.pdb_61 1 mop_tetramer.pdb C 62 -0.11296000 9.994886 ; qtot -1.181230 + 63 mop_tetramer.pdb_62 1 mop_tetramer.pdb C 63 -0.10194000 12.010780 ; qtot -1.283170 + 64 mop_tetramer.pdb_63 1 mop_tetramer.pdb C 64 -0.10732000 9.994886 ; qtot -1.390490 + 65 mop_tetramer.pdb_64 1 mop_tetramer.pdb C 65 0.15316001 9.994886 ; qtot -1.237330 + 66 mop_tetramer.pdb_65 1 mop_tetramer.pdb N 66 -0.56681001 11.990826 ; qtot -1.804140 + 67 mop_tetramer.pdb_66 1 mop_tetramer.pdb C 67 -0.11405000 5.963098 ; qtot -1.918190 + 68 mop_tetramer.pdb_67 1 mop_tetramer.pdb C 68 -0.12808999 9.994886 ; qtot -2.046280 + 69 mop_tetramer.pdb_68 1 mop_tetramer.pdb C 69 -0.09019000 9.994886 ; qtot -2.136470 + 70 mop_tetramer.pdb_69 1 mop_tetramer.pdb H 70 0.14844000 3.023841 ; qtot -1.988030 + 71 mop_tetramer.pdb_70 1 mop_tetramer.pdb H 71 0.13950001 3.023841 ; qtot -1.848530 + 72 mop_tetramer.pdb_71 1 mop_tetramer.pdb H 72 0.15741000 3.023841 ; qtot -1.691120 + 73 mop_tetramer.pdb_72 1 mop_tetramer.pdb H 73 0.04577000 3.023841 ; qtot -1.645350 + 74 mop_tetramer.pdb_73 1 mop_tetramer.pdb H 74 0.04577000 3.023841 ; qtot -1.599580 + 75 mop_tetramer.pdb_74 1 mop_tetramer.pdb H 75 0.04577000 3.023841 ; qtot -1.553810 + 76 mop_tetramer.pdb_75 1 mop_tetramer.pdb H 76 0.14099000 3.023841 ; qtot -1.412820 + 77 mop_tetramer.pdb_76 1 mop_tetramer.pdb H 77 0.14109001 3.023841 ; qtot -1.271730 + 78 mop_tetramer.pdb_77 1 mop_tetramer.pdb H 78 0.13671000 3.023841 ; qtot -1.135020 + 79 mop_tetramer.pdb_78 1 mop_tetramer.pdb H 79 0.13868999 3.023841 ; qtot -0.996330 + 80 mop_tetramer.pdb_79 1 mop_tetramer.pdb H 80 0.14060999 3.023841 ; qtot -0.855720 + 81 mop_tetramer.pdb_80 1 mop_tetramer.pdb H 81 0.13558000 3.023841 ; qtot -0.720140 + 82 mop_tetramer.pdb_81 1 mop_tetramer.pdb H 82 0.08632000 3.023841 ; qtot -0.633820 + 83 mop_tetramer.pdb_82 1 mop_tetramer.pdb H 83 0.31474999 3.023841 ; qtot -0.319070 + 84 mop_tetramer.pdb_83 1 mop_tetramer.pdb H 84 0.04659000 3.023841 ; qtot -0.272480 + 85 mop_tetramer.pdb_84 1 mop_tetramer.pdb H 85 0.04659000 3.023841 ; qtot -0.225890 + 86 mop_tetramer.pdb_85 1 mop_tetramer.pdb H 86 0.04659000 3.023841 ; qtot -0.179300 + 87 mop_tetramer.pdb_86 1 mop_tetramer.pdb H 87 0.13950001 3.023841 ; qtot -0.039800 + 88 mop_tetramer.pdb_87 1 mop_tetramer.pdb H 88 0.14844000 3.023841 ; qtot 0.108640 + 89 mop_tetramer.pdb_88 1 mop_tetramer.pdb C 89 0.67255998 12.010780 ; qtot 0.781200 + 90 mop_tetramer.pdb_89 1 mop_tetramer.pdb O 90 -0.61844999 15.999430 ; qtot 0.162750 + 91 mop_tetramer.pdb_90 1 mop_tetramer.pdb C 91 -0.14309999 12.010780 ; qtot 0.019650 + 92 mop_tetramer.pdb_91 1 mop_tetramer.pdb C 92 -0.09762000 9.994886 ; qtot -0.077970 + 93 mop_tetramer.pdb_92 1 mop_tetramer.pdb C 93 -0.12826000 9.994886 ; qtot -0.206230 + 94 mop_tetramer.pdb_93 1 mop_tetramer.pdb C 94 -0.00391000 12.010780 ; qtot -0.210140 + 95 mop_tetramer.pdb_94 1 mop_tetramer.pdb C 95 -0.07750000 12.010780 ; qtot -0.287640 + 96 mop_tetramer.pdb_95 1 mop_tetramer.pdb C 96 0.00810000 12.010780 ; qtot -0.279540 + 97 mop_tetramer.pdb_96 1 mop_tetramer.pdb C 97 -0.14839999 9.994886 ; qtot -0.427940 + 98 mop_tetramer.pdb_97 1 mop_tetramer.pdb C 98 0.12797000 12.010780 ; qtot -0.299970 + 99 mop_tetramer.pdb_98 1 mop_tetramer.pdb O 99 -0.32394001 15.999430 ; qtot -0.623910 + 100 mop_tetramer.pdb_99 1 mop_tetramer.pdb C 100 0.11175000 5.963098 ; qtot -0.512160 + 101 mop_tetramer.pdb_100 1 mop_tetramer.pdb C 101 -0.20088001 9.994886 ; qtot -0.713040 + 102 mop_tetramer.pdb_101 1 mop_tetramer.pdb C 102 -0.07956000 9.994886 ; qtot -0.792600 + 103 mop_tetramer.pdb_102 1 mop_tetramer.pdb C 103 -0.04497000 12.010780 ; qtot -0.837570 + 104 mop_tetramer.pdb_103 1 mop_tetramer.pdb C 104 -0.10928000 9.994886 ; qtot -0.946850 + 105 mop_tetramer.pdb_104 1 mop_tetramer.pdb C 105 -0.13458000 9.994886 ; qtot -1.081430 + 106 mop_tetramer.pdb_105 1 mop_tetramer.pdb C 106 -0.10280000 9.994886 ; qtot -1.184230 + 107 mop_tetramer.pdb_106 1 mop_tetramer.pdb C 107 -0.10984000 12.010780 ; qtot -1.294070 + 108 mop_tetramer.pdb_107 1 mop_tetramer.pdb C 108 -0.10382000 9.994886 ; qtot -1.397890 + 109 mop_tetramer.pdb_108 1 mop_tetramer.pdb C 109 0.14920001 9.994886 ; qtot -1.248690 + 110 mop_tetramer.pdb_109 1 mop_tetramer.pdb N 110 -0.56598997 11.990826 ; qtot -1.814680 + 111 mop_tetramer.pdb_110 1 mop_tetramer.pdb C 111 -0.10328000 5.963098 ; qtot -1.917960 + 112 mop_tetramer.pdb_111 1 mop_tetramer.pdb C 112 -0.12826000 9.994886 ; qtot -2.046220 + 113 mop_tetramer.pdb_112 1 mop_tetramer.pdb C 113 -0.09762000 9.994886 ; qtot -2.143840 + 114 mop_tetramer.pdb_113 1 mop_tetramer.pdb H 114 0.14910001 3.023841 ; qtot -1.994740 + 115 mop_tetramer.pdb_114 1 mop_tetramer.pdb H 115 0.14292000 3.023841 ; qtot -1.851820 + 116 mop_tetramer.pdb_115 1 mop_tetramer.pdb H 116 0.15532000 3.023841 ; qtot -1.696500 + 117 mop_tetramer.pdb_116 1 mop_tetramer.pdb H 117 0.04620000 3.023841 ; qtot -1.650300 + 118 mop_tetramer.pdb_117 1 mop_tetramer.pdb H 118 0.04620000 3.023841 ; qtot -1.604100 + 119 mop_tetramer.pdb_118 1 mop_tetramer.pdb H 119 0.04620000 3.023841 ; qtot -1.557900 + 120 mop_tetramer.pdb_119 1 mop_tetramer.pdb H 120 0.14215000 3.023841 ; qtot -1.415750 + 121 mop_tetramer.pdb_120 1 mop_tetramer.pdb H 121 0.13969000 3.023841 ; qtot -1.276060 + 122 mop_tetramer.pdb_121 1 mop_tetramer.pdb H 122 0.13439000 3.023841 ; qtot -1.141670 + 123 mop_tetramer.pdb_122 1 mop_tetramer.pdb H 123 0.13382000 3.023841 ; qtot -1.007850 + 124 mop_tetramer.pdb_123 1 mop_tetramer.pdb H 124 0.14200000 3.023841 ; qtot -0.865850 + 125 mop_tetramer.pdb_124 1 mop_tetramer.pdb H 125 0.13230000 3.023841 ; qtot -0.733550 + 126 mop_tetramer.pdb_125 1 mop_tetramer.pdb H 126 0.08765000 3.023841 ; qtot -0.645900 + 127 mop_tetramer.pdb_126 1 mop_tetramer.pdb H 127 0.30943000 3.023841 ; qtot -0.336470 + 128 mop_tetramer.pdb_127 1 mop_tetramer.pdb H 128 0.04420000 3.023841 ; qtot -0.292270 + 129 mop_tetramer.pdb_128 1 mop_tetramer.pdb H 129 0.04420000 3.023841 ; qtot -0.248070 + 130 mop_tetramer.pdb_129 1 mop_tetramer.pdb H 130 0.04420000 3.023841 ; qtot -0.203870 + 131 mop_tetramer.pdb_130 1 mop_tetramer.pdb H 131 0.14292000 3.023841 ; qtot -0.060950 + 132 mop_tetramer.pdb_131 1 mop_tetramer.pdb H 132 0.14910001 3.023841 ; qtot 0.088150 + 133 mop_tetramer.pdb_132 1 mop_tetramer.pdb C 133 0.67666000 12.010780 ; qtot 0.764810 + 134 mop_tetramer.pdb_133 1 mop_tetramer.pdb O 134 -0.60566002 15.999430 ; qtot 0.159150 + 135 mop_tetramer.pdb_134 1 mop_tetramer.pdb C 135 -0.14236000 12.010780 ; qtot 0.016790 + 136 mop_tetramer.pdb_135 1 mop_tetramer.pdb C 136 -0.09234000 9.994886 ; qtot -0.075550 + 137 mop_tetramer.pdb_136 1 mop_tetramer.pdb C 137 -0.12546000 9.994886 ; qtot -0.201010 + 138 mop_tetramer.pdb_137 1 mop_tetramer.pdb C 138 -0.00840000 12.010780 ; qtot -0.209410 + 139 mop_tetramer.pdb_138 1 mop_tetramer.pdb C 139 -0.07617000 12.010780 ; qtot -0.285580 + 140 mop_tetramer.pdb_139 1 mop_tetramer.pdb C 140 0.01002000 12.010780 ; qtot -0.275560 + 141 mop_tetramer.pdb_140 1 mop_tetramer.pdb C 141 -0.14424001 9.994886 ; qtot -0.419800 + 142 mop_tetramer.pdb_141 1 mop_tetramer.pdb C 142 0.12512000 12.010780 ; qtot -0.294680 + 143 mop_tetramer.pdb_142 1 mop_tetramer.pdb O 143 -0.32620001 15.999430 ; qtot -0.620880 + 144 mop_tetramer.pdb_143 1 mop_tetramer.pdb C 144 0.11221000 5.963098 ; qtot -0.508670 + 145 mop_tetramer.pdb_144 1 mop_tetramer.pdb C 145 -0.20245001 9.994886 ; qtot -0.711120 + 146 mop_tetramer.pdb_145 1 mop_tetramer.pdb C 146 -0.08249000 9.994886 ; qtot -0.793610 + 147 mop_tetramer.pdb_146 1 mop_tetramer.pdb C 147 -0.04994000 12.010780 ; qtot -0.843550 + 148 mop_tetramer.pdb_147 1 mop_tetramer.pdb C 148 -0.09890000 9.994886 ; qtot -0.942450 + 149 mop_tetramer.pdb_148 1 mop_tetramer.pdb C 149 -0.11992000 9.994886 ; qtot -1.062370 + 150 mop_tetramer.pdb_149 1 mop_tetramer.pdb C 150 -0.10952000 9.994886 ; qtot -1.171890 + 151 mop_tetramer.pdb_150 1 mop_tetramer.pdb C 151 -0.11171000 12.010780 ; qtot -1.283600 + 152 mop_tetramer.pdb_151 1 mop_tetramer.pdb C 152 -0.11214000 9.994886 ; qtot -1.395740 + 153 mop_tetramer.pdb_152 1 mop_tetramer.pdb C 153 0.16255000 9.994886 ; qtot -1.233190 + 154 mop_tetramer.pdb_153 1 mop_tetramer.pdb N 154 -0.54988998 11.990826 ; qtot -1.783080 + 155 mop_tetramer.pdb_154 1 mop_tetramer.pdb C 155 -0.11400000 5.963098 ; qtot -1.897080 + 156 mop_tetramer.pdb_155 1 mop_tetramer.pdb C 156 -0.12546000 9.994886 ; qtot -2.022540 + 157 mop_tetramer.pdb_156 1 mop_tetramer.pdb C 157 -0.09234000 9.994886 ; qtot -2.114880 + 158 mop_tetramer.pdb_157 1 mop_tetramer.pdb H 158 0.14641000 3.023841 ; qtot -1.968470 + 159 mop_tetramer.pdb_158 1 mop_tetramer.pdb H 159 0.14233001 3.023841 ; qtot -1.826140 + 160 mop_tetramer.pdb_159 1 mop_tetramer.pdb H 160 0.15893000 3.023841 ; qtot -1.667210 + 161 mop_tetramer.pdb_160 1 mop_tetramer.pdb H 161 0.04516000 3.023841 ; qtot -1.622050 + 162 mop_tetramer.pdb_161 1 mop_tetramer.pdb H 162 0.04516000 3.023841 ; qtot -1.576890 + 163 mop_tetramer.pdb_162 1 mop_tetramer.pdb H 163 0.04516000 3.023841 ; qtot -1.531730 + 164 mop_tetramer.pdb_163 1 mop_tetramer.pdb H 164 0.14032000 3.023841 ; qtot -1.391410 + 165 mop_tetramer.pdb_164 1 mop_tetramer.pdb H 165 0.14012000 3.023841 ; qtot -1.251290 + 166 mop_tetramer.pdb_165 1 mop_tetramer.pdb H 166 0.14568999 3.023841 ; qtot -1.105600 + 167 mop_tetramer.pdb_166 1 mop_tetramer.pdb H 167 0.16234000 3.023841 ; qtot -0.943260 + 168 mop_tetramer.pdb_167 1 mop_tetramer.pdb H 168 0.13607000 3.023841 ; qtot -0.807190 + 169 mop_tetramer.pdb_168 1 mop_tetramer.pdb H 169 0.13145000 3.023841 ; qtot -0.675740 + 170 mop_tetramer.pdb_169 1 mop_tetramer.pdb H 170 0.07686000 3.023841 ; qtot -0.598880 + 171 mop_tetramer.pdb_170 1 mop_tetramer.pdb H 171 0.32920000 3.023841 ; qtot -0.269680 + 172 mop_tetramer.pdb_171 1 mop_tetramer.pdb H 172 0.04811000 3.023841 ; qtot -0.221570 + 173 mop_tetramer.pdb_172 1 mop_tetramer.pdb H 173 0.04811000 3.023841 ; qtot -0.173460 + 174 mop_tetramer.pdb_173 1 mop_tetramer.pdb H 174 0.04811000 3.023841 ; qtot -0.125350 + 175 mop_tetramer.pdb_174 1 mop_tetramer.pdb H 175 0.14233001 3.023841 ; qtot 0.016980 + 176 mop_tetramer.pdb_175 1 mop_tetramer.pdb H 176 0.14641000 3.023841 ; qtot 0.163390 + 177 mop_tetramer.pdb_176 1 mop_tetramer.pdb C 177 0.12448000 5.963098 ; qtot 0.287870 + 178 mop_tetramer.pdb_177 1 mop_tetramer.pdb O 178 -0.42763001 15.999430 ; qtot -0.139760 + 179 mop_tetramer.pdb_178 1 mop_tetramer.pdb H 179 0.05014000 3.023841 ; qtot -0.089620 + 180 mop_tetramer.pdb_179 1 mop_tetramer.pdb H 180 0.05014000 3.023841 ; qtot -0.039480 + 181 mop_tetramer.pdb_180 1 mop_tetramer.pdb H 181 0.05014000 3.023841 ; qtot 0.010660 + 182 mop_tetramer.pdb_181 1 mop_tetramer.pdb C 182 -0.11312000 5.963098 ; qtot -0.102460 + 183 mop_tetramer.pdb_182 1 mop_tetramer.pdb C 183 0.18436000 12.010780 ; qtot 0.081900 + 184 mop_tetramer.pdb_183 1 mop_tetramer.pdb C 184 -0.11312000 5.963098 ; qtot -0.031220 + 185 mop_tetramer.pdb_184 1 mop_tetramer.pdb C 185 -0.11312000 5.963098 ; qtot -0.144340 + 186 mop_tetramer.pdb_185 1 mop_tetramer.pdb O 186 -0.45750999 15.999430 ; qtot -0.601850 + 187 mop_tetramer.pdb_186 1 mop_tetramer.pdb C 187 0.74874997 12.010780 ; qtot 0.146900 + 188 mop_tetramer.pdb_187 1 mop_tetramer.pdb O 188 -0.60400999 15.999430 ; qtot -0.457110 + 189 mop_tetramer.pdb_188 1 mop_tetramer.pdb H 189 0.05079000 3.023841 ; qtot -0.406320 + 190 mop_tetramer.pdb_189 1 mop_tetramer.pdb H 190 0.05079000 3.023841 ; qtot -0.355530 + 191 mop_tetramer.pdb_190 1 mop_tetramer.pdb H 191 0.05079000 3.023841 ; qtot -0.304740 + 192 mop_tetramer.pdb_191 1 mop_tetramer.pdb H 192 0.05079000 3.023841 ; qtot -0.253950 + 193 mop_tetramer.pdb_192 1 mop_tetramer.pdb H 193 0.05079000 3.023841 ; qtot -0.203160 + 194 mop_tetramer.pdb_193 1 mop_tetramer.pdb H 194 0.05079000 3.023841 ; qtot -0.152370 + 195 mop_tetramer.pdb_194 1 mop_tetramer.pdb H 195 0.05079000 3.023841 ; qtot -0.101580 + 196 mop_tetramer.pdb_195 1 mop_tetramer.pdb H 196 0.05079000 3.023841 ; qtot -0.050790 + 197 mop_tetramer.pdb_196 1 mop_tetramer.pdb H 197 0.05079000 3.023841 ; qtot 0.000000 [ bonds ] ; ai aj funct c0 c1 c2 c3 @@ -435,8 +435,8 @@ mop_tetramer.pdb 3 1 178 1 0.13457 252005.673257 1 2 1 0.12252 487602.327766 3 4 1 0.13872 301905.092579 - 4 26 1 0.10854 332422.631675 4 5 1 0.13872 301905.092579 + 4 26 1 0.10854 332422.631675 5 27 1 0.10854 332422.631675 5 6 1 0.13872 301905.092579 6 7 1 0.14546 233580.248618 @@ -447,7 +447,6 @@ mop_tetramer.pdb 3 10 11 1 0.13629 356218.264001 10 13 1 0.13872 301905.092579 11 12 1 0.14259 306888.771877 - 12 29 1 0.10939 309655.084322 12 30 1 0.10939 309655.084322 13 32 1 0.10854 332422.631675 13 14 1 0.13872 301905.092579 @@ -466,10 +465,11 @@ mop_tetramer.pdb 3 22 45 1 0.13819 412347.817359 23 41 1 0.10939 309655.084322 21 23 1 0.15219 221435.259290 - 24 25 1 0.13872 301905.092579 6 24 1 0.13872 301905.092579 + 24 25 1 0.13872 301905.092579 3 25 1 0.13872 301905.092579 9 28 1 0.10854 332422.631675 + 12 29 1 0.10939 309655.084322 12 31 1 0.10939 309655.084322 16 34 1 0.10854 332422.631675 17 35 1 0.10854 332422.631675 @@ -544,8 +544,8 @@ mop_tetramer.pdb 3 100 117 1 0.10939 309655.084322 100 118 1 0.10939 309655.084322 101 120 1 0.10854 332422.631675 - 101 102 1 0.13872 301905.092579 102 121 1 0.10854 332422.631675 + 101 102 1 0.13872 301905.092579 96 103 1 0.14546 233580.248618 103 108 1 0.13872 301905.092579 103 104 1 0.13872 301905.092579 @@ -627,6 +627,7 @@ mop_tetramer.pdb 3 182 190 1 0.10939 309655.084322 183 186 1 0.14259 306888.771877 183 184 1 0.15219 221435.259290 + 184 193 1 0.10939 309655.084322 184 192 1 0.10939 309655.084322 183 185 1 0.15219 221435.259290 186 187 1 0.13457 252005.673257 @@ -634,7 +635,6 @@ mop_tetramer.pdb 3 187 188 1 0.12252 487602.327766 182 189 1 0.10939 309655.084322 182 191 1 0.10939 309655.084322 - 184 193 1 0.10939 309655.084322 184 194 1 0.10939 309655.084322 185 195 1 0.10939 309655.084322 185 196 1 0.10939 309655.084322 @@ -642,1898 +642,1898 @@ mop_tetramer.pdb 3 [ pairs ] ; ai aj funct c0 c1 c2 c3 - 54 73 1 + 60 80 1 + 20 38 1 + 52 81 1 + 108 126 1 + 185 191 1 + 96 122 1 + 14 15 1 + 98 118 1 + 158 159 1 + 126 130 1 + 154 172 1 + 167 168 1 + 64 66 1 + 2 177 1 + 9 14 1 + 38 45 1 + 170 171 1 + 5 8 1 + 89 114 1 + 7 25 1 + 62 78 1 + 142 161 1 + 82 86 1 + 16 37 1 + 23 45 1 + 51 87 1 + 19 40 1 + 51 76 1 + 140 143 1 + 107 128 1 + 184 197 1 + 18 22 1 + 103 123 1 + 171 186 1 + 104 107 1 + 110 157 1 + 147 150 1 + 62 82 1 + 142 165 1 + 61 64 1 + 140 156 1 + 182 194 1 + 3 43 1 + 22 40 1 + 53 58 1 + 184 190 1 + 2 25 1 + 103 116 1 + 148 168 1 + 65 90 1 + 6 44 1 + 126 127 1 + 157 158 1 + 96 101 1 + 103 109 1 + 6 13 1 + 9 20 1 + 152 155 1 + 63 86 1 + 139 164 1 + 4 7 1 + 11 28 1 + 26 27 1 + 110 130 1 + 114 115 1 + 186 192 1 + 140 149 1 + 5 14 1 + 182 187 1 + 96 121 1 + 25 178 1 + 131 132 1 + 152 166 1 + 98 117 1 + 139 175 1 + 149 152 1 + 8 33 1 + 63 79 1 + 140 169 1 + 139 157 1 + 8 13 1 82 85 1 + 10 29 1 89 93 1 + 106 122 1 16 36 1 - 141 144 1 - 4 7 1 - 186 196 1 + 83 90 1 104 124 1 - 67 89 1 - 63 84 1 - 127 135 1 - 184 187 1 - 98 121 1 - 151 172 1 - 65 80 1 - 5 14 1 - 62 66 1 + 185 194 1 + 96 125 1 + 15 18 1 + 2 4 1 + 107 127 1 + 184 196 1 + 17 21 1 + 108 111 1 + 126 133 1 147 167 1 - 1 181 1 - 141 164 1 + 150 170 1 + 96 107 1 + 170 174 1 + 147 160 1 98 103 1 - 133 158 1 - 140 166 1 - 82 89 1 + 7 28 1 + 62 81 1 + 54 75 1 + 11 14 1 25 26 1 - 106 126 1 - 8 33 1 - 9 20 1 20 34 1 - 4 44 1 + 141 146 1 52 77 1 - 8 13 1 - 186 189 1 + 53 64 1 50 88 1 - 52 57 1 - 105 108 1 - 185 191 1 - 14 24 1 - 95 120 1 - 126 130 1 1 5 1 - 147 160 1 - 60 81 1 + 185 187 1 + 184 189 1 + 95 120 1 + 91 115 1 + 93 131 1 64 82 1 - 109 134 1 - 170 171 1 - 148 151 1 - 38 41 1 - 45 49 1 + 164 165 1 + 95 113 1 + 170 187 1 + 156 159 1 + 63 85 1 + 8 19 1 147 153 1 + 140 166 1 49 87 1 - 54 59 1 - 19 40 1 + 10 15 1 + 182 197 1 15 35 1 - 3 6 1 - 103 123 1 + 186 191 1 + 51 72 1 + 108 124 1 + 18 38 1 + 107 133 1 + 14 24 1 + 52 63 1 66 84 1 - 95 113 1 - 102 112 1 - 154 172 1 + 56 57 1 + 151 174 1 + 138 176 1 175 176 1 - 142 161 1 - 2 177 1 - 107 129 1 - 97 102 1 - 8 19 1 + 63 89 1 + 62 67 1 + 82 84 1 + 109 135 1 186 195 1 - 133 137 1 - 140 145 1 - 7 28 1 - 51 76 1 - 52 63 1 15 28 1 + 58 59 1 + 101 116 1 47 71 1 - 11 14 1 - 18 22 1 - 103 116 1 + 185 193 1 127 134 1 - 65 90 1 - 151 171 1 - 182 197 1 - 96 101 1 - 61 65 1 - 142 165 1 - 1 180 1 - 142 147 1 + 151 187 1 + 17 20 1 + 70 71 1 + 97 108 1 + 48 51 1 + 108 110 1 + 151 167 1 + 154 174 1 + 92 112 1 + 3 177 1 + 9 16 1 + 170 173 1 + 91 94 1 + 139 160 1 + 142 163 1 + 45 88 1 + 32 33 1 106 125 1 - 53 58 1 - 140 149 1 + 140 165 1 + 45 68 1 + 19 42 1 + 133 137 1 16 19 1 - 22 40 1 + 140 145 1 51 69 1 - 185 190 1 15 21 1 - 96 121 1 - 104 107 1 - 94 132 1 - 131 132 1 - 103 109 1 - 10 15 1 - 148 168 1 - 126 129 1 + 107 130 1 + 153 169 1 + 183 188 1 + 151 171 1 171 188 1 - 60 80 1 - 137 175 1 - 109 124 1 - 152 155 1 - 108 126 1 + 6 33 1 + 8 11 1 + 1 180 1 38 40 1 - 140 169 1 - 19 39 1 - 153 186 1 - 185 194 1 - 26 27 1 - 25 178 1 - 62 82 1 - 126 133 1 - 98 117 1 - 58 68 1 - 182 194 1 - 69 70 1 - 110 128 1 + 144 145 1 + 94 101 1 + 34 35 1 + 5 43 1 + 142 147 1 + 57 72 1 + 182 196 1 + 19 35 1 + 22 42 1 + 1 44 1 + 112 115 1 + 185 190 1 + 107 123 1 + 53 60 1 + 106 111 1 + 1 24 1 + 94 132 1 + 126 129 1 47 50 1 - 139 164 1 + 6 26 1 150 166 1 - 170 174 1 - 111 133 1 - 59 62 1 - 139 157 1 - 107 128 1 - 6 33 1 - 149 152 1 - 6 13 1 - 106 122 1 - 9 16 1 - 53 64 1 + 50 53 1 + 137 175 1 + 90 113 1 + 94 114 1 + 21 37 1 + 48 88 1 + 109 125 1 + 19 39 1 + 140 151 1 186 194 1 - 7 27 1 - 185 187 1 - 15 18 1 - 2 4 1 - 5 43 1 - 184 196 1 - 96 107 1 + 48 68 1 + 55 76 1 + 135 159 1 + 153 186 1 + 91 131 1 49 52 1 95 116 1 152 168 1 + 52 55 1 + 98 119 1 + 155 171 1 4 178 1 - 182 187 1 - 150 170 1 - 170 187 1 + 69 70 1 100 101 1 + 50 57 1 64 78 1 - 61 64 1 - 6 26 1 - 54 75 1 - 141 146 1 + 64 67 1 + 95 98 1 + 143 164 1 + 139 159 1 + 111 127 1 + 145 160 1 + 10 31 1 + 110 136 1 + 146 147 1 + 133 156 1 20 23 1 - 8 11 1 - 7 20 1 + 182 193 1 18 34 1 50 77 1 - 63 86 1 - 184 189 1 - 50 57 1 - 91 115 1 - 151 174 1 - 93 131 1 - 114 115 1 + 107 129 1 + 9 12 1 + 97 100 1 + 92 95 1 152 154 1 - 35 36 1 - 59 79 1 - 21 47 1 + 1 179 1 + 38 39 1 + 93 113 1 + 138 165 1 138 145 1 + 110 129 1 20 36 1 + 61 65 1 + 141 148 1 + 19 45 1 + 59 62 1 + 23 39 1 47 87 1 - 186 191 1 - 101 116 1 - 51 72 1 - 18 38 1 - 185 193 1 - 46 69 1 + 136 156 1 + 66 113 1 + 76 77 1 + 185 189 1 + 68 71 1 50 70 1 - 63 79 1 - 151 187 1 - 17 20 1 - 156 159 1 - 48 51 1 - 151 167 1 - 182 193 1 + 49 58 1 + 106 110 1 + 97 104 1 51 54 1 - 138 176 1 - 3 177 1 - 170 173 1 - 60 63 1 - 59 72 1 + 126 128 1 + 9 32 1 + 7 43 1 + 35 36 1 102 103 1 - 94 97 1 - 82 84 1 + 89 112 1 + 111 133 1 + 21 47 1 + 138 158 1 + 78 79 1 141 152 1 49 69 1 - 19 42 1 - 153 169 1 - 10 31 1 - 63 83 1 + 109 124 1 + 186 193 1 + 6 9 1 184 195 1 + 135 138 1 + 46 69 1 99 120 1 66 86 1 13 28 1 - 183 188 1 - 70 71 1 + 95 115 1 + 154 183 1 89 132 1 - 154 174 1 150 169 1 - 39 47 1 - 96 99 1 - 89 112 1 - 142 163 1 - 113 114 1 - 91 94 1 - 94 101 1 - 108 122 1 - 59 65 1 - 140 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+149140 1 0 0 0 0 +152141 1 0 0 0 0 +153141 1 0 0 0 0 +M END diff --git a/terphenyl_simulations/data/topology_manager/6d2a302ef6e8543c80ee71c753c807b6/molecule/pmp_trimer.pdb b/terphenyl_simulations/data/topology_manager/6d2a302ef6e8543c80ee71c753c807b6/molecule/pmp_trimer.pdb new file mode 100644 index 0000000..7a8a34b --- /dev/null +++ b/terphenyl_simulations/data/topology_manager/6d2a302ef6e8543c80ee71c753c807b6/molecule/pmp_trimer.pdb @@ -0,0 +1,156 @@ +CRYST1 20.419 29.387 19.968 90.00 90.00 90.00 P 1 +HETATM 1 C PMP 1 2.155 4.898 -0.813 0.00 0.00 C +HETATM 2 O PMP 1 0.962 4.143 -0.981 0.00 0.00 O +HETATM 3 C PMP 1 1.005 2.823 -0.622 0.00 0.00 C +HETATM 4 C PMP 1 2.103 2.158 -0.075 0.00 0.00 C +HETATM 5 C PMP 1 2.032 0.796 0.260 0.00 0.00 C +HETATM 6 C PMP 1 3.185 0.091 0.848 0.00 0.00 C +HETATM 7 C PMP 1 4.483 0.268 0.339 0.00 0.00 C +HETATM 8 C PMP 1 5.575 -0.410 0.888 0.00 0.00 C +HETATM 9 C PMP 1 5.388 -1.294 1.955 0.00 0.00 C +HETATM 10 C PMP 1 6.552 -2.096 2.411 0.00 0.00 C +HETATM 11 O PMP 1 7.678 -1.972 1.960 0.00 0.00 O +HETATM 12 C PMP 1 4.104 -1.477 2.479 0.00 0.00 C +HETATM 13 C PMP 1 3.019 -0.790 1.931 0.00 0.00 C +HETATM 14 C PMP 1 0.820 0.118 0.031 0.00 0.00 C +HETATM 15 C PMP 1 -0.306 0.761 -0.506 0.00 0.00 C +HETATM 16 C PMP 1 -1.575 0.030 -0.680 0.00 0.00 C +HETATM 17 C PMP 1 -1.618 -1.266 -1.224 0.00 0.00 C +HETATM 18 C PMP 1 -2.830 -1.954 -1.383 0.00 0.00 C +HETATM 19 C PMP 1 -4.035 -1.370 -0.978 0.00 0.00 C +HETATM 20 C PMP 1 -5.371 -2.062 -1.228 0.00 0.00 C +HETATM 21 C PMP 1 -6.140 -2.357 0.054 0.00 0.00 C +HETATM 22 N PMP 1 -6.122 -1.329 -2.251 0.00 0.00 N +HETATM 23 C PMP 1 -3.986 -0.096 -0.393 0.00 0.00 C +HETATM 24 C PMP 1 -2.785 0.602 -0.274 0.00 0.00 C +HETATM 25 C PMP 1 -0.186 2.123 -0.828 0.00 0.00 C +HETATM 26 H PMP 1 2.965 4.497 -1.433 0.00 0.00 H +HETATM 27 H PMP 1 1.954 5.919 -1.148 0.00 0.00 H +HETATM 28 H PMP 1 2.451 4.947 0.240 0.00 0.00 H +HETATM 29 H PMP 1 3.030 2.689 0.118 0.00 0.00 H +HETATM 30 H PMP 1 4.654 0.917 -0.518 0.00 0.00 H +HETATM 31 H PMP 1 6.564 -0.271 0.456 0.00 0.00 H +HETATM 32 H PMP 1 3.925 -2.168 3.300 0.00 0.00 H +HETATM 33 H PMP 1 2.032 -0.958 2.360 0.00 0.00 H +HETATM 34 H PMP 1 0.745 -0.936 0.295 0.00 0.00 H +HETATM 35 H PMP 1 -0.700 -1.754 -1.546 0.00 0.00 H +HETATM 36 H PMP 1 -2.815 -2.948 -1.826 0.00 0.00 H +HETATM 37 H PMP 1 -5.166 -3.030 -1.702 0.00 0.00 H +HETATM 38 H PMP 1 -5.533 -2.968 0.729 0.00 0.00 H +HETATM 39 H PMP 1 -6.413 -1.451 0.600 0.00 0.00 H +HETATM 40 H PMP 1 -7.061 -2.905 -0.169 0.00 0.00 H +HETATM 41 H PMP 1 -5.696 -1.425 -3.157 0.00 0.00 H +HETATM 42 H PMP 1 -4.896 0.389 -0.043 0.00 0.00 H +HETATM 43 H PMP 1 -2.812 1.601 0.156 0.00 0.00 H +HETATM 44 H PMP 1 -1.035 2.659 -1.250 0.00 0.00 H +HETATM 45 C PMP 2 -6.843 7.988 -5.534 0.00 0.00 C +HETATM 46 O PMP 2 -5.485 7.919 -5.956 0.00 0.00 O +HETATM 47 C PMP 2 -4.792 6.782 -5.639 0.00 0.00 C +HETATM 48 C PMP 2 -5.298 5.680 -4.952 0.00 0.00 C +HETATM 49 C PMP 2 -4.490 4.561 -4.685 0.00 0.00 C +HETATM 50 C PMP 2 -5.033 3.379 -3.994 0.00 0.00 C +HETATM 51 C PMP 2 -5.858 3.502 -2.866 0.00 0.00 C +HETATM 52 C PMP 2 -6.404 2.373 -2.247 0.00 0.00 C +HETATM 53 C PMP 2 -6.129 1.085 -2.732 0.00 0.00 C +HETATM 54 C PMP 2 -6.656 -0.080 -1.951 0.00 0.00 C +HETATM 55 O PMP 2 -7.407 0.108 -1.012 0.00 0.00 O +HETATM 56 C PMP 2 -5.273 0.952 -3.830 0.00 0.00 C +HETATM 57 C PMP 2 -4.744 2.085 -4.453 0.00 0.00 C +HETATM 58 C PMP 2 -3.158 4.582 -5.132 0.00 0.00 C +HETATM 59 C PMP 2 -2.624 5.668 -5.839 0.00 0.00 C +HETATM 60 C PMP 2 -1.240 5.624 -6.344 0.00 0.00 C +HETATM 61 C PMP 2 -0.176 5.154 -5.554 0.00 0.00 C +HETATM 62 C PMP 2 1.137 5.113 -6.044 0.00 0.00 C +HETATM 63 C PMP 2 1.419 5.521 -7.353 0.00 0.00 C +HETATM 64 C PMP 2 2.855 5.578 -7.862 0.00 0.00 C +HETATM 65 C PMP 2 3.097 4.663 -9.059 0.00 0.00 C +HETATM 66 N PMP 2 3.260 6.972 -8.051 0.00 0.00 N +HETATM 67 C PMP 2 0.349 5.938 -8.159 0.00 0.00 C +HETATM 68 C PMP 2 -0.949 6.016 -7.656 0.00 0.00 C +HETATM 69 C PMP 2 -3.465 6.767 -6.078 0.00 0.00 C +HETATM 70 H PMP 2 -6.922 7.927 -4.444 0.00 0.00 H +HETATM 71 H PMP 2 -7.238 8.961 -5.841 0.00 0.00 H +HETATM 72 H PMP 2 -7.448 7.214 -6.018 0.00 0.00 H +HETATM 73 H PMP 2 -6.335 5.657 -4.632 0.00 0.00 H +HETATM 74 H PMP 2 -6.071 4.481 -2.443 0.00 0.00 H +HETATM 75 H PMP 2 -7.019 2.502 -1.358 0.00 0.00 H +HETATM 76 H PMP 2 -4.966 -0.009 -4.221 0.00 0.00 H +HETATM 77 H PMP 2 -4.094 1.939 -5.315 0.00 0.00 H +HETATM 78 H PMP 2 -2.525 3.715 -4.950 0.00 0.00 H +HETATM 79 H PMP 2 -0.357 4.825 -4.532 0.00 0.00 H +HETATM 80 H PMP 2 1.929 4.760 -5.388 0.00 0.00 H +HETATM 81 H PMP 2 3.512 5.220 -7.059 0.00 0.00 H +HETATM 82 H PMP 2 2.808 3.634 -8.818 0.00 0.00 H +HETATM 83 H PMP 2 2.524 4.956 -9.943 0.00 0.00 H +HETATM 84 H PMP 2 4.158 4.663 -9.333 0.00 0.00 H +HETATM 85 H PMP 2 3.374 7.441 -7.170 0.00 0.00 H +HETATM 86 H PMP 2 0.515 6.240 -9.191 0.00 0.00 H +HETATM 87 H PMP 2 -1.737 6.378 -8.314 0.00 0.00 H +HETATM 88 H PMP 2 -3.089 7.633 -6.619 0.00 0.00 H +HETATM 89 C PMP 3 -1.093 15.639 -10.115 0.00 0.00 C +HETATM 90 O PMP 3 -1.769 15.557 -8.867 0.00 0.00 O +HETATM 91 C PMP 3 -1.632 14.395 -8.160 0.00 0.00 C +HETATM 92 C PMP 3 -0.821 13.316 -8.505 0.00 0.00 C +HETATM 93 C PMP 3 -0.744 12.176 -7.685 0.00 0.00 C +HETATM 94 C PMP 3 0.136 11.049 -8.027 0.00 0.00 C +HETATM 95 C PMP 3 0.190 10.537 -9.330 0.00 0.00 C +HETATM 96 C PMP 3 1.052 9.487 -9.653 0.00 0.00 C +HETATM 97 C PMP 3 1.879 8.912 -8.676 0.00 0.00 C +HETATM 98 C PMP 3 2.690 7.716 -9.073 0.00 0.00 C +HETATM 99 O PMP 3 2.721 7.367 -10.248 0.00 0.00 O +HETATM 100 C PMP 3 1.800 9.389 -7.364 0.00 0.00 C +HETATM 101 C PMP 3 0.947 10.449 -7.050 0.00 0.00 C +HETATM 102 C PMP 3 -1.505 12.151 -6.506 0.00 0.00 C +HETATM 103 C PMP 3 -2.320 13.222 -6.126 0.00 0.00 C +HETATM 104 C PMP 3 -3.036 13.191 -4.843 0.00 0.00 C +HETATM 105 C PMP 3 -3.736 12.056 -4.392 0.00 0.00 C +HETATM 106 C PMP 3 -4.410 12.049 -3.160 0.00 0.00 C +HETATM 107 C PMP 3 -4.387 13.179 -2.341 0.00 0.00 C +HETATM 108 C PMP 3 -5.188 13.273 -1.051 0.00 0.00 C +HETATM 109 C PMP 3 -4.298 13.370 0.189 0.00 0.00 C +HETATM 110 N PMP 3 -6.217 14.311 -1.180 0.00 0.00 N +HETATM 111 C PMP 3 -3.642 14.277 -2.776 0.00 0.00 C +HETATM 112 C PMP 3 -2.997 14.302 -4.004 0.00 0.00 C +HETATM 113 C PMP 3 -2.371 14.340 -6.975 0.00 0.00 C +HETATM 114 H PMP 3 -1.440 14.861 -10.804 0.00 0.00 H +HETATM 115 H PMP 3 -1.331 16.609 -10.562 0.00 0.00 H +HETATM 116 H PMP 3 -0.007 15.593 -9.982 0.00 0.00 H +HETATM 117 H PMP 3 -0.212 13.349 -9.403 0.00 0.00 H +HETATM 118 H PMP 3 -0.460 10.939 -10.106 0.00 0.00 H +HETATM 119 H PMP 3 1.047 9.095 -10.669 0.00 0.00 H +HETATM 120 H PMP 3 2.364 8.955 -6.548 0.00 0.00 H +HETATM 121 H PMP 3 0.921 10.802 -6.020 0.00 0.00 H +HETATM 122 H PMP 3 -1.442 11.281 -5.852 0.00 0.00 H +HETATM 123 H PMP 3 -3.776 11.160 -5.010 0.00 0.00 H +HETATM 124 H PMP 3 -4.956 11.156 -2.864 0.00 0.00 H +HETATM 125 H PMP 3 -5.763 12.343 -0.946 0.00 0.00 H +HETATM 126 H PMP 3 -3.607 12.521 0.235 0.00 0.00 H +HETATM 127 H PMP 3 -3.676 14.269 0.204 0.00 0.00 H +HETATM 128 H PMP 3 -4.904 13.367 1.102 0.00 0.00 H +HETATM 129 H PMP 3 -6.926 14.082 -1.864 0.00 0.00 H +HETATM 130 H PMP 3 -3.578 15.154 -2.157 0.00 0.00 H +HETATM 131 H PMP 3 -2.464 15.206 -4.291 0.00 0.00 H +HETATM 132 H PMP 3 -2.993 15.195 -6.716 0.00 0.00 H +TER 133 PMP 3 +HETATM 134 C CAP 4 6.902 -4.258 3.225 0.00 0.00 C +HETATM 135 O CAP 4 6.118 -3.069 3.248 0.00 0.00 O +HETATM 136 H CAP 4 6.531 -4.880 2.404 0.00 0.00 H +HETATM 137 H CAP 4 6.743 -4.795 4.164 0.00 0.00 H +HETATM 138 H CAP 4 7.972 -4.070 3.101 0.00 0.00 H +HETATM 139 C CAP 5 -3.634 17.524 0.890 0.00 0.00 C +HETATM 140 C CAP 5 -4.491 17.432 -0.382 0.00 0.00 C +HETATM 141 C CAP 5 -5.572 18.514 -0.332 0.00 0.00 C +HETATM 142 C CAP 5 -3.567 17.641 -1.588 0.00 0.00 C +HETATM 143 O CAP 5 -5.031 16.081 -0.367 0.00 0.00 O +HETATM 144 C CAP 5 -5.978 15.662 -1.236 0.00 0.00 C +HETATM 145 O CAP 5 -6.581 16.366 -2.034 0.00 0.00 O +HETATM 146 H CAP 5 -3.118 18.487 0.962 0.00 0.00 H +HETATM 147 H CAP 5 -4.249 17.389 1.787 0.00 0.00 H +HETATM 148 H CAP 5 -2.880 16.728 0.910 0.00 0.00 H +HETATM 149 H CAP 5 -6.269 18.335 0.492 0.00 0.00 H +HETATM 150 H CAP 5 -6.162 18.548 -1.252 0.00 0.00 H +HETATM 151 H CAP 5 -5.126 19.507 -0.208 0.00 0.00 H +HETATM 152 H CAP 5 -2.733 16.930 -1.567 0.00 0.00 H +HETATM 153 H CAP 5 -4.097 17.493 -2.533 0.00 0.00 H +HETATM 154 H CAP 5 -3.127 18.643 -1.591 0.00 0.00 H +END diff --git a/terphenyl_simulations/data/topology_manager/6d2a302ef6e8543c80ee71c753c807b6/molecule/pmp_trimer.sdf b/terphenyl_simulations/data/topology_manager/6d2a302ef6e8543c80ee71c753c807b6/molecule/pmp_trimer.sdf new file mode 100644 index 0000000..e673114 --- /dev/null +++ b/terphenyl_simulations/data/topology_manager/6d2a302ef6e8543c80ee71c753c807b6/molecule/pmp_trimer.sdf @@ -0,0 +1,323 @@ +pmp_trimer.pdb + -OEChem-10042408573D + +153161 0 1 0 0 0 0 0999 V2000 + 2.1550 4.8980 -0.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9620 4.1430 -0.9810 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0050 2.8230 -0.6220 C 0 0 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0 0 0 + 7.7390 -4.7950 1.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2760 -3.7140 0.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6070 -2.3450 1.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8170 -1.7030 1.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0140 -0.3600 1.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0770 0.3170 2.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3680 1.6250 2.4870 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2350 2.4730 2.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9740 -0.3730 2.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7490 -1.6920 2.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9630 -2.4690 0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9900 -3.0850 -0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0490 -3.9300 -1.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0960 -4.1640 -0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1050 -3.5430 1.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0360 -2.7000 1.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1660 -3.7970 2.1200 C 0 0 1 0 0 0 0 0 0 0 0 0 + 13.0780 -5.1500 2.6370 N 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5660 -3.4640 1.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4940 -3.9820 -0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1740 -5.3010 -0.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7480 -6.8810 1.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3570 -4.6120 2.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9310 0.1540 1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5980 3.5030 2.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7040 2.2500 3.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5580 2.4150 1.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2530 0.0870 3.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8840 -2.2130 2.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1660 -2.9480 -1.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0410 -4.4330 -2.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8890 -4.8510 -0.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9960 -2.2590 2.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9790 -3.1300 2.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5740 -5.9030 2.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.8700 -4.1090 0.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 + 15.3050 -3.5870 2.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.6140 -2.4240 1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1110 -3.1600 -0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5350 -5.4830 -1.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0660 -6.4960 1.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4300 -5.2240 1.2810 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1260 -6.3470 1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6070 -7.0150 2.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9540 -7.1230 0.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4190 -8.9810 4.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9930 -7.5210 4.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7760 -7.5060 3.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6550 -6.9170 5.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1010 -6.8600 3.6790 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0530 -5.5220 3.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2050 -4.7610 3.8990 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6210 -9.5710 5.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6770 -9.4480 3.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3100 -9.0430 5.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0230 -7.8840 2.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4270 -6.4810 3.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9460 -8.0960 3.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5570 -6.7860 6.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1800 -5.9340 5.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9480 -7.5500 6.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1134 1 0 0 0 0 2 1 2 0 0 0 0 @@ -213,8 +213,8 @@ mop_trimer.pdb 51 50 1 0 0 0 0 51 52 1 0 0 0 0 52 59 1 0 0 0 0 - 53 72 1 0 0 0 0 53 52 2 0 0 0 0 + 53 72 1 0 0 0 0 54 53 1 0 0 0 0 55 54 1 0 0 0 0 56 55 1 0 0 0 0 @@ -268,8 +268,8 @@ mop_trimer.pdb 100117 1 0 0 0 0 100118 1 0 0 0 0 101120 1 0 0 0 0 -102101 2 0 0 0 0 102121 1 0 0 0 0 +102101 2 0 0 0 0 103 96 1 0 0 0 0 103108 1 0 0 0 0 104103 2 0 0 0 0 diff --git a/terphenyl_simulations/data/topology_manager/97de215fce6657fc88f03c69f175c269/molecule/mop_trimer.pdb b/terphenyl_simulations/data/topology_manager/97de215fce6657fc88f03c69f175c269/molecule/mop_trimer.pdb index a3031a0..0495e6f 100644 --- a/terphenyl_simulations/data/topology_manager/97de215fce6657fc88f03c69f175c269/molecule/mop_trimer.pdb +++ b/terphenyl_simulations/data/topology_manager/97de215fce6657fc88f03c69f175c269/molecule/mop_trimer.pdb @@ -1,156 +1,156 @@ -CRYST1 25.254 24.098 14.129 90.00 90.00 90.00 P 1 -HETATM 1 C MOP 1 -3.363 -4.750 0.025 0.00 0.00 C -HETATM 2 O MOP 1 -3.844 -5.287 -0.966 0.00 0.00 O -HETATM 3 C MOP 1 -2.911 -3.346 0.046 0.00 0.00 C -HETATM 4 C MOP 1 -1.936 -2.874 0.929 0.00 0.00 C -HETATM 5 C MOP 1 -1.620 -1.511 0.946 0.00 0.00 C -HETATM 6 C MOP 1 -2.269 -0.607 0.083 0.00 0.00 C -HETATM 7 C MOP 1 -1.956 0.835 0.078 0.00 0.00 C -HETATM 8 C MOP 1 -0.676 1.333 -0.238 0.00 0.00 C -HETATM 9 C MOP 1 -0.426 2.717 -0.149 0.00 0.00 C -HETATM 10 C MOP 1 -1.427 3.618 0.189 0.00 0.00 C -HETATM 11 O MOP 1 -1.018 4.920 0.234 0.00 0.00 O -HETATM 12 C MOP 1 -2.018 5.891 0.502 0.00 0.00 C -HETATM 13 C MOP 1 -2.706 3.138 0.440 0.00 0.00 C -HETATM 14 C MOP 1 -2.964 1.762 0.393 0.00 0.00 C -HETATM 15 C MOP 1 0.429 0.458 -0.626 0.00 0.00 C -HETATM 16 C MOP 1 0.353 -0.406 -1.734 0.00 0.00 C -HETATM 17 C MOP 1 1.398 -1.276 -2.038 0.00 0.00 C -HETATM 18 C MOP 1 2.540 -1.259 -1.257 0.00 0.00 C -HETATM 19 C MOP 1 2.634 -0.374 -0.166 0.00 0.00 C -HETATM 20 C MOP 1 1.578 0.464 0.152 0.00 0.00 C -HETATM 21 C MOP 1 3.834 -0.375 0.733 0.00 0.00 C -HETATM 22 N MOP 1 3.851 -1.689 1.351 0.00 0.00 N -HETATM 23 C MOP 1 5.027 -0.029 -0.170 0.00 0.00 C -HETATM 24 C MOP 1 -3.219 -1.110 -0.818 0.00 0.00 C -HETATM 25 C MOP 1 -3.533 -2.467 -0.843 0.00 0.00 C -HETATM 26 H MOP 1 -1.419 -3.552 1.601 0.00 0.00 H -HETATM 27 H MOP 1 -0.852 -1.158 1.636 0.00 0.00 H -HETATM 28 H MOP 1 0.574 3.099 -0.349 0.00 0.00 H -HETATM 29 H MOP 1 -1.539 6.875 0.480 0.00 0.00 H -HETATM 30 H MOP 1 -2.448 5.749 1.498 0.00 0.00 H -HETATM 31 H MOP 1 -2.792 5.877 -0.272 0.00 0.00 H -HETATM 32 H MOP 1 -3.528 3.801 0.687 0.00 0.00 H -HETATM 33 H MOP 1 -3.968 1.408 0.618 0.00 0.00 H -HETATM 34 H MOP 1 -0.539 -0.430 -2.348 0.00 0.00 H -HETATM 35 H MOP 1 1.317 -1.971 -2.864 0.00 0.00 H -HETATM 36 H MOP 1 3.345 -1.950 -1.483 0.00 0.00 H -HETATM 37 H MOP 1 1.639 1.095 1.038 0.00 0.00 H -HETATM 38 H MOP 1 3.754 0.383 1.524 0.00 0.00 H -HETATM 39 H MOP 1 4.152 -2.407 0.725 0.00 0.00 H -HETATM 40 H MOP 1 5.297 -0.850 -0.841 0.00 0.00 H -HETATM 41 H MOP 1 5.919 0.240 0.382 0.00 0.00 H -HETATM 42 H MOP 1 4.801 0.849 -0.789 0.00 0.00 H -HETATM 43 H MOP 1 -3.715 -0.441 -1.517 0.00 0.00 H -HETATM 44 H MOP 1 -4.277 -2.833 -1.546 0.00 0.00 H -HETATM 45 C MOP 2 2.884 -2.030 2.308 0.00 0.00 C -HETATM 46 O MOP 2 2.399 -1.216 3.080 0.00 0.00 O -HETATM 47 C MOP 2 2.381 -3.454 2.276 0.00 0.00 C -HETATM 48 C MOP 2 2.924 -4.424 1.428 0.00 0.00 C -HETATM 49 C MOP 2 2.339 -5.688 1.301 0.00 0.00 C -HETATM 50 C MOP 2 1.210 -6.045 2.045 0.00 0.00 C -HETATM 51 C MOP 2 0.593 -7.378 1.863 0.00 0.00 C -HETATM 52 C MOP 2 1.255 -8.600 2.126 0.00 0.00 C -HETATM 53 C MOP 2 0.598 -9.827 1.862 0.00 0.00 C -HETATM 54 C MOP 2 -0.688 -9.872 1.339 0.00 0.00 C -HETATM 55 O MOP 2 -1.213 -11.118 1.134 0.00 0.00 O -HETATM 56 C MOP 2 -2.599 -11.171 0.808 0.00 0.00 C -HETATM 57 C MOP 2 -1.313 -8.675 1.037 0.00 0.00 C -HETATM 58 C MOP 2 -0.684 -7.451 1.298 0.00 0.00 C -HETATM 59 C MOP 2 2.646 -8.646 2.585 0.00 0.00 C -HETATM 60 C MOP 2 3.062 -8.026 3.769 0.00 0.00 C -HETATM 61 C MOP 2 4.407 -8.016 4.127 0.00 0.00 C -HETATM 62 C MOP 2 5.347 -8.648 3.315 0.00 0.00 C -HETATM 63 C MOP 2 4.953 -9.285 2.127 0.00 0.00 C -HETATM 64 C MOP 2 3.603 -9.270 1.775 0.00 0.00 C -HETATM 65 C MOP 2 5.942 -9.888 1.145 0.00 0.00 C -HETATM 66 N MOP 2 6.798 -8.824 0.645 0.00 0.00 N -HETATM 67 C MOP 2 6.732 -11.011 1.818 0.00 0.00 C -HETATM 68 C MOP 2 0.686 -5.084 2.932 0.00 0.00 C -HETATM 69 C MOP 2 1.264 -3.808 3.045 0.00 0.00 C -HETATM 70 H MOP 2 3.796 -4.241 0.817 0.00 0.00 H -HETATM 71 H MOP 2 2.776 -6.399 0.596 0.00 0.00 H -HETATM 72 H MOP 2 1.115 -10.767 2.052 0.00 0.00 H -HETATM 73 H MOP 2 -2.890 -12.223 0.729 0.00 0.00 H -HETATM 74 H MOP 2 -2.798 -10.702 -0.161 0.00 0.00 H -HETATM 75 H MOP 2 -3.206 -10.715 1.598 0.00 0.00 H -HETATM 76 H MOP 2 -2.288 -8.665 0.570 0.00 0.00 H -HETATM 77 H MOP 2 -1.182 -6.531 1.014 0.00 0.00 H -HETATM 78 H MOP 2 2.338 -7.513 4.399 0.00 0.00 H -HETATM 79 H MOP 2 4.719 -7.493 5.027 0.00 0.00 H -HETATM 80 H MOP 2 6.393 -8.609 3.604 0.00 0.00 H -HETATM 81 H MOP 2 3.295 -9.704 0.823 0.00 0.00 H -HETATM 82 H MOP 2 5.411 -10.315 0.286 0.00 0.00 H -HETATM 83 H MOP 2 7.535 -8.578 1.279 0.00 0.00 H -HETATM 84 H MOP 2 7.332 -10.647 2.661 0.00 0.00 H -HETATM 85 H MOP 2 7.415 -11.490 1.111 0.00 0.00 H -HETATM 86 H MOP 2 6.051 -11.778 2.208 0.00 0.00 H -HETATM 87 H MOP 2 -0.193 -5.324 3.530 0.00 0.00 H -HETATM 88 H MOP 2 0.808 -3.073 3.719 0.00 0.00 H -HETATM 89 C MOP 3 6.219 -7.821 -0.130 0.00 0.00 C -HETATM 90 O MOP 3 5.355 -8.048 -0.977 0.00 0.00 O -HETATM 91 C MOP 3 6.610 -6.400 0.170 0.00 0.00 C -HETATM 92 C MOP 3 7.457 -6.092 1.230 0.00 0.00 C -HETATM 93 C MOP 3 7.754 -4.778 1.590 0.00 0.00 C -HETATM 94 C MOP 3 7.209 -3.705 0.897 0.00 0.00 C -HETATM 95 C MOP 3 7.550 -2.334 1.326 0.00 0.00 C -HETATM 96 C MOP 3 8.784 -1.711 1.036 0.00 0.00 C -HETATM 97 C MOP 3 8.988 -0.366 1.430 0.00 0.00 C -HETATM 98 C MOP 3 8.021 0.353 2.131 0.00 0.00 C -HETATM 99 O MOP 3 8.313 1.664 2.378 0.00 0.00 O -HETATM 100 C MOP 3 7.201 2.526 2.608 0.00 0.00 C -HETATM 101 C MOP 3 6.887 -0.317 2.563 0.00 0.00 C -HETATM 102 C MOP 3 6.679 -1.651 2.184 0.00 0.00 C -HETATM 103 C MOP 3 9.932 -2.482 0.536 0.00 0.00 C -HETATM 104 C MOP 3 9.951 -3.127 -0.703 0.00 0.00 C -HETATM 105 C MOP 3 11.013 -3.967 -1.048 0.00 0.00 C -HETATM 106 C MOP 3 12.074 -4.167 -0.161 0.00 0.00 C -HETATM 107 C MOP 3 12.084 -3.527 1.082 0.00 0.00 C -HETATM 108 C MOP 3 11.014 -2.686 1.409 0.00 0.00 C -HETATM 109 C MOP 3 13.152 -3.772 2.130 0.00 0.00 C -HETATM 110 N MOP 3 13.093 -5.141 2.616 0.00 0.00 N -HETATM 111 C MOP 3 14.531 -3.365 1.618 0.00 0.00 C -HETATM 112 C MOP 3 6.351 -3.999 -0.181 0.00 0.00 C -HETATM 113 C MOP 3 6.048 -5.333 -0.538 0.00 0.00 C -HETATM 114 H MOP 3 7.889 -6.865 1.834 0.00 0.00 H -HETATM 115 H MOP 3 8.429 -4.589 2.424 0.00 0.00 H -HETATM 116 H MOP 3 9.937 0.120 1.207 0.00 0.00 H -HETATM 117 H MOP 3 7.589 3.540 2.750 0.00 0.00 H -HETATM 118 H MOP 3 6.659 2.256 3.519 0.00 0.00 H -HETATM 119 H MOP 3 6.529 2.545 1.742 0.00 0.00 H -HETATM 120 H MOP 3 6.115 0.168 3.153 0.00 0.00 H -HETATM 121 H MOP 3 5.803 -2.163 2.570 0.00 0.00 H -HETATM 122 H MOP 3 9.115 -3.017 -1.389 0.00 0.00 H -HETATM 123 H MOP 3 10.996 -4.491 -2.000 0.00 0.00 H -HETATM 124 H MOP 3 12.875 -4.847 -0.439 0.00 0.00 H -HETATM 125 H MOP 3 10.981 -2.233 2.401 0.00 0.00 H -HETATM 126 H MOP 3 12.948 -3.132 3.000 0.00 0.00 H -HETATM 127 H MOP 3 13.577 -5.880 2.130 0.00 0.00 H -HETATM 128 H MOP 3 14.854 -3.970 0.764 0.00 0.00 H -HETATM 129 H MOP 3 15.286 -3.466 2.404 0.00 0.00 H -HETATM 130 H MOP 3 14.521 -2.315 1.297 0.00 0.00 H -HETATM 131 H MOP 3 5.901 -3.194 -0.757 0.00 0.00 H -HETATM 132 H MOP 3 5.349 -5.533 -1.350 0.00 0.00 H +CRYST1 25.431 24.160 14.307 90.00 90.00 90.00 P 1 +HETATM 1 C MOP 1 -3.448 -4.720 0.023 0.00 0.00 C +HETATM 2 O MOP 1 -3.872 -5.276 -0.976 0.00 0.00 O +HETATM 3 C MOP 1 -3.004 -3.307 0.047 0.00 0.00 C +HETATM 4 C MOP 1 -2.044 -2.833 0.944 0.00 0.00 C +HETATM 5 C MOP 1 -1.710 -1.473 0.954 0.00 0.00 C +HETATM 6 C MOP 1 -2.334 -0.568 0.071 0.00 0.00 C +HETATM 7 C MOP 1 -2.005 0.869 0.068 0.00 0.00 C +HETATM 8 C MOP 1 -0.731 1.363 -0.287 0.00 0.00 C +HETATM 9 C MOP 1 -0.486 2.749 -0.218 0.00 0.00 C +HETATM 10 C MOP 1 -1.470 3.654 0.168 0.00 0.00 C +HETATM 11 O MOP 1 -1.059 4.956 0.199 0.00 0.00 O +HETATM 12 C MOP 1 -2.041 5.931 0.516 0.00 0.00 C +HETATM 13 C MOP 1 -2.735 3.174 0.485 0.00 0.00 C +HETATM 14 C MOP 1 -2.995 1.799 0.438 0.00 0.00 C +HETATM 15 C MOP 1 0.376 0.486 -0.687 0.00 0.00 C +HETATM 16 C MOP 1 0.302 -0.356 -1.813 0.00 0.00 C +HETATM 17 C MOP 1 1.352 -1.210 -2.132 0.00 0.00 C +HETATM 18 C MOP 1 2.497 -1.216 -1.349 0.00 0.00 C +HETATM 19 C MOP 1 2.598 -0.368 -0.236 0.00 0.00 C +HETATM 20 C MOP 1 1.534 0.468 0.092 0.00 0.00 C +HETATM 21 C MOP 1 3.804 -0.391 0.674 0.00 0.00 C +HETATM 22 N MOP 1 3.858 -1.716 1.271 0.00 0.00 N +HETATM 23 C MOP 1 5.032 -0.026 -0.162 0.00 0.00 C +HETATM 24 C MOP 1 -3.278 -1.072 -0.837 0.00 0.00 C +HETATM 25 C MOP 1 -3.606 -2.428 -0.857 0.00 0.00 C +HETATM 26 H MOP 1 -1.546 -3.509 1.635 0.00 0.00 H +HETATM 27 H MOP 1 -0.954 -1.120 1.653 0.00 0.00 H +HETATM 28 H MOP 1 0.504 3.134 -0.467 0.00 0.00 H +HETATM 29 H MOP 1 -1.553 6.910 0.497 0.00 0.00 H +HETATM 30 H MOP 1 -2.442 5.777 1.523 0.00 0.00 H +HETATM 31 H MOP 1 -2.838 5.938 -0.234 0.00 0.00 H +HETATM 32 H MOP 1 -3.540 3.836 0.785 0.00 0.00 H +HETATM 33 H MOP 1 -3.988 1.445 0.712 0.00 0.00 H +HETATM 34 H MOP 1 -0.591 -0.358 -2.429 0.00 0.00 H +HETATM 35 H MOP 1 1.269 -1.880 -2.983 0.00 0.00 H +HETATM 36 H MOP 1 3.303 -1.901 -1.599 0.00 0.00 H +HETATM 37 H MOP 1 1.593 1.086 0.987 0.00 0.00 H +HETATM 38 H MOP 1 3.698 0.346 1.480 0.00 0.00 H +HETATM 39 H MOP 1 4.170 -2.427 0.633 0.00 0.00 H +HETATM 40 H MOP 1 5.361 -0.852 -0.800 0.00 0.00 H +HETATM 41 H MOP 1 5.873 0.258 0.464 0.00 0.00 H +HETATM 42 H MOP 1 4.832 0.839 -0.806 0.00 0.00 H +HETATM 43 H MOP 1 -3.760 -0.402 -1.548 0.00 0.00 H +HETATM 44 H MOP 1 -4.342 -2.792 -1.570 0.00 0.00 H +HETATM 45 C MOP 2 2.913 -2.076 2.227 0.00 0.00 C +HETATM 46 O MOP 2 2.441 -1.267 3.026 0.00 0.00 O +HETATM 47 C MOP 2 2.413 -3.489 2.196 0.00 0.00 C +HETATM 48 C MOP 2 2.934 -4.461 1.331 0.00 0.00 C +HETATM 49 C MOP 2 2.337 -5.719 1.222 0.00 0.00 C +HETATM 50 C MOP 2 1.217 -6.062 1.988 0.00 0.00 C +HETATM 51 C MOP 2 0.582 -7.385 1.825 0.00 0.00 C +HETATM 52 C MOP 2 1.227 -8.604 2.143 0.00 0.00 C +HETATM 53 C MOP 2 0.551 -9.823 1.911 0.00 0.00 C +HETATM 54 C MOP 2 -0.721 -9.864 1.345 0.00 0.00 C +HETATM 55 O MOP 2 -1.236 -11.116 1.161 0.00 0.00 O +HETATM 56 C MOP 2 -2.609 -11.192 0.795 0.00 0.00 C +HETATM 57 C MOP 2 -1.329 -8.670 0.985 0.00 0.00 C +HETATM 58 C MOP 2 -0.691 -7.450 1.235 0.00 0.00 C +HETATM 59 C MOP 2 2.623 -8.663 2.604 0.00 0.00 C +HETATM 60 C MOP 2 3.047 -8.072 3.799 0.00 0.00 C +HETATM 61 C MOP 2 4.397 -8.079 4.152 0.00 0.00 C +HETATM 62 C MOP 2 5.336 -8.690 3.319 0.00 0.00 C +HETATM 63 C MOP 2 4.938 -9.298 2.119 0.00 0.00 C +HETATM 64 C MOP 2 3.581 -9.276 1.780 0.00 0.00 C +HETATM 65 C MOP 2 5.928 -9.872 1.117 0.00 0.00 C +HETATM 66 N MOP 2 6.778 -8.799 0.623 0.00 0.00 N +HETATM 67 C MOP 2 6.753 -10.993 1.750 0.00 0.00 C +HETATM 68 C MOP 2 0.717 -5.103 2.884 0.00 0.00 C +HETATM 69 C MOP 2 1.308 -3.832 2.986 0.00 0.00 C +HETATM 70 H MOP 2 3.792 -4.279 0.706 0.00 0.00 H +HETATM 71 H MOP 2 2.757 -6.437 0.518 0.00 0.00 H +HETATM 72 H MOP 2 1.042 -10.764 2.153 0.00 0.00 H +HETATM 73 H MOP 2 -2.889 -12.249 0.765 0.00 0.00 H +HETATM 74 H MOP 2 -2.776 -10.777 -0.205 0.00 0.00 H +HETATM 75 H MOP 2 -3.243 -10.698 1.539 0.00 0.00 H +HETATM 76 H MOP 2 -2.288 -8.656 0.482 0.00 0.00 H +HETATM 77 H MOP 2 -1.176 -6.530 0.917 0.00 0.00 H +HETATM 78 H MOP 2 2.330 -7.573 4.447 0.00 0.00 H +HETATM 79 H MOP 2 4.716 -7.584 5.066 0.00 0.00 H +HETATM 80 H MOP 2 6.384 -8.655 3.603 0.00 0.00 H +HETATM 81 H MOP 2 3.265 -9.694 0.823 0.00 0.00 H +HETATM 82 H MOP 2 5.389 -10.289 0.257 0.00 0.00 H +HETATM 83 H MOP 2 7.566 -8.588 1.209 0.00 0.00 H +HETATM 84 H MOP 2 7.377 -10.629 2.574 0.00 0.00 H +HETATM 85 H MOP 2 7.421 -11.448 1.012 0.00 0.00 H +HETATM 86 H MOP 2 6.101 -11.779 2.150 0.00 0.00 H +HETATM 87 H MOP 2 -0.148 -5.335 3.502 0.00 0.00 H +HETATM 88 H MOP 2 0.878 -3.100 3.669 0.00 0.00 H +HETATM 89 C MOP 3 6.199 -7.773 -0.116 0.00 0.00 C +HETATM 90 O MOP 3 5.305 -7.960 -0.934 0.00 0.00 O +HETATM 91 C MOP 3 6.642 -6.376 0.206 0.00 0.00 C +HETATM 92 C MOP 3 7.411 -6.099 1.334 0.00 0.00 C +HETATM 93 C MOP 3 7.739 -4.795 1.691 0.00 0.00 C +HETATM 94 C MOP 3 7.276 -3.714 0.948 0.00 0.00 C +HETATM 95 C MOP 3 7.607 -2.345 1.383 0.00 0.00 C +HETATM 96 C MOP 3 8.817 -1.703 1.036 0.00 0.00 C +HETATM 97 C MOP 3 9.014 -0.360 1.424 0.00 0.00 C +HETATM 98 C MOP 3 8.077 0.317 2.204 0.00 0.00 C +HETATM 99 O MOP 3 8.368 1.625 2.487 0.00 0.00 O +HETATM 100 C MOP 3 7.235 2.473 2.657 0.00 0.00 C +HETATM 101 C MOP 3 6.974 -0.373 2.688 0.00 0.00 C +HETATM 102 C MOP 3 6.749 -1.692 2.280 0.00 0.00 C +HETATM 103 C MOP 3 9.963 -2.469 0.514 0.00 0.00 C +HETATM 104 C MOP 3 9.990 -3.085 -0.739 0.00 0.00 C +HETATM 105 C MOP 3 11.049 -3.930 -1.086 0.00 0.00 C +HETATM 106 C MOP 3 12.096 -4.164 -0.188 0.00 0.00 C +HETATM 107 C MOP 3 12.105 -3.543 1.065 0.00 0.00 C +HETATM 108 C MOP 3 11.036 -2.700 1.392 0.00 0.00 C +HETATM 109 C MOP 3 13.166 -3.797 2.120 0.00 0.00 C +HETATM 110 N MOP 3 13.078 -5.150 2.637 0.00 0.00 N +HETATM 111 C MOP 3 14.566 -3.464 1.612 0.00 0.00 C +HETATM 112 C MOP 3 6.494 -3.982 -0.189 0.00 0.00 C +HETATM 113 C MOP 3 6.174 -5.301 -0.557 0.00 0.00 C +HETATM 114 H MOP 3 7.748 -6.881 1.990 0.00 0.00 H +HETATM 115 H MOP 3 8.357 -4.612 2.571 0.00 0.00 H +HETATM 116 H MOP 3 9.931 0.154 1.141 0.00 0.00 H +HETATM 117 H MOP 3 7.598 3.503 2.726 0.00 0.00 H +HETATM 118 H MOP 3 6.704 2.250 3.588 0.00 0.00 H +HETATM 119 H MOP 3 6.558 2.415 1.797 0.00 0.00 H +HETATM 120 H MOP 3 6.253 0.087 3.356 0.00 0.00 H +HETATM 121 H MOP 3 5.884 -2.213 2.676 0.00 0.00 H +HETATM 122 H MOP 3 9.166 -2.948 -1.436 0.00 0.00 H +HETATM 123 H MOP 3 11.041 -4.433 -2.049 0.00 0.00 H +HETATM 124 H MOP 3 12.889 -4.851 -0.469 0.00 0.00 H +HETATM 125 H MOP 3 10.996 -2.259 2.390 0.00 0.00 H +HETATM 126 H MOP 3 12.979 -3.130 2.973 0.00 0.00 H +HETATM 127 H MOP 3 13.574 -5.903 2.185 0.00 0.00 H +HETATM 128 H MOP 3 14.870 -4.109 0.781 0.00 0.00 H +HETATM 129 H MOP 3 15.305 -3.587 2.412 0.00 0.00 H +HETATM 130 H MOP 3 14.614 -2.424 1.268 0.00 0.00 H +HETATM 131 H MOP 3 6.111 -3.160 -0.793 0.00 0.00 H +HETATM 132 H MOP 3 5.535 -5.483 -1.419 0.00 0.00 H TER 133 MOP 3 -HETATM 134 C CAP 4 -3.907 -6.562 1.391 0.00 0.00 C -HETATM 135 O CAP 4 -3.293 -5.278 1.269 0.00 0.00 O -HETATM 136 H CAP 4 -4.969 -6.440 1.607 0.00 0.00 H -HETATM 137 H CAP 4 -3.438 -7.088 2.227 0.00 0.00 H -HETATM 138 H CAP 4 -3.784 -7.164 0.485 0.00 0.00 H -HETATM 139 C CAP 5 11.315 -8.976 4.513 0.00 0.00 C -HETATM 140 C CAP 5 10.933 -7.509 4.282 0.00 0.00 C -HETATM 141 C CAP 5 9.725 -7.487 3.358 0.00 0.00 C -HETATM 142 C CAP 5 10.583 -6.877 5.637 0.00 0.00 C -HETATM 143 O CAP 5 12.062 -6.875 3.613 0.00 0.00 O -HETATM 144 C CAP 5 12.040 -5.533 3.402 0.00 0.00 C -HETATM 145 O CAP 5 11.181 -4.769 3.822 0.00 0.00 O -HETATM 146 H CAP 5 10.491 -9.533 4.976 0.00 0.00 H -HETATM 147 H CAP 5 11.571 -9.470 3.569 0.00 0.00 H -HETATM 148 H CAP 5 12.192 -9.052 5.164 0.00 0.00 H -HETATM 149 H CAP 5 9.972 -7.882 2.366 0.00 0.00 H -HETATM 150 H CAP 5 9.397 -6.457 3.225 0.00 0.00 H -HETATM 151 H CAP 5 8.882 -8.058 3.762 0.00 0.00 H -HETATM 152 H CAP 5 11.474 -6.781 6.265 0.00 0.00 H -HETATM 153 H CAP 5 10.152 -5.876 5.535 0.00 0.00 H -HETATM 154 H CAP 5 9.833 -7.473 6.169 0.00 0.00 H +HETATM 134 C CAP 4 -4.066 -6.496 1.422 0.00 0.00 C +HETATM 135 O CAP 4 -3.430 -5.224 1.281 0.00 0.00 O +HETATM 136 H CAP 4 -5.126 -6.347 1.637 0.00 0.00 H +HETATM 137 H CAP 4 -3.607 -7.015 2.268 0.00 0.00 H +HETATM 138 H CAP 4 -3.954 -7.123 0.531 0.00 0.00 H +HETATM 139 C CAP 5 11.419 -8.981 4.548 0.00 0.00 C +HETATM 140 C CAP 5 10.993 -7.521 4.350 0.00 0.00 C +HETATM 141 C CAP 5 9.776 -7.506 3.434 0.00 0.00 C +HETATM 142 C CAP 5 10.655 -6.917 5.719 0.00 0.00 C +HETATM 143 O CAP 5 12.101 -6.860 3.679 0.00 0.00 O +HETATM 144 C CAP 5 12.053 -5.522 3.460 0.00 0.00 C +HETATM 145 O CAP 5 11.205 -4.761 3.899 0.00 0.00 O +HETATM 146 H CAP 5 10.621 -9.571 5.012 0.00 0.00 H +HETATM 147 H CAP 5 11.677 -9.448 3.591 0.00 0.00 H +HETATM 148 H CAP 5 12.310 -9.043 5.181 0.00 0.00 H +HETATM 149 H CAP 5 10.023 -7.884 2.435 0.00 0.00 H +HETATM 150 H CAP 5 9.427 -6.481 3.307 0.00 0.00 H +HETATM 151 H CAP 5 8.946 -8.096 3.837 0.00 0.00 H +HETATM 152 H CAP 5 11.557 -6.786 6.323 0.00 0.00 H +HETATM 153 H CAP 5 10.180 -5.934 5.633 0.00 0.00 H +HETATM 154 H CAP 5 9.948 -7.550 6.267 0.00 0.00 H END diff --git a/terphenyl_simulations/data/topology_manager/97de215fce6657fc88f03c69f175c269/molecule/mop_trimer.sdf b/terphenyl_simulations/data/topology_manager/97de215fce6657fc88f03c69f175c269/molecule/mop_trimer.sdf index 4ce7a90..892f638 100644 --- a/terphenyl_simulations/data/topology_manager/97de215fce6657fc88f03c69f175c269/molecule/mop_trimer.sdf +++ b/terphenyl_simulations/data/topology_manager/97de215fce6657fc88f03c69f175c269/molecule/mop_trimer.sdf @@ -1,160 +1,160 @@ mop_trimer.pdb - -OEChem-09262413183D + -OEChem-10052410443D 153161 0 1 0 0 0 0 0999 V2000 - -3.3630 -4.7500 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.8440 -5.2870 -0.9660 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.9110 -3.3460 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9360 -2.8740 0.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6200 -1.5110 0.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.2690 -0.6070 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9560 0.8350 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6760 1.3330 -0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4260 2.7170 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4270 3.6180 0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0180 4.9200 0.2340 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.0180 5.8910 0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7060 3.1380 0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.9640 1.7620 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25.678 33.338 26.476 90.00 90.00 90.00 P 1 +HETATM 1 C PMP 1 2.142 4.904 -0.772 0.00 0.00 C +HETATM 2 O PMP 1 0.963 4.134 -0.968 0.00 0.00 O +HETATM 3 C PMP 1 1.007 2.816 -0.604 0.00 0.00 C +HETATM 4 C PMP 1 2.100 2.154 -0.044 0.00 0.00 C +HETATM 5 C PMP 1 2.028 0.790 0.291 0.00 0.00 C +HETATM 6 C PMP 1 3.179 0.083 0.882 0.00 0.00 C +HETATM 7 C PMP 1 4.477 0.267 0.379 0.00 0.00 C +HETATM 8 C PMP 1 5.570 -0.408 0.931 0.00 0.00 C +HETATM 9 C PMP 1 5.384 -1.293 1.995 0.00 0.00 C +HETATM 10 C PMP 1 6.554 -2.081 2.460 0.00 0.00 C +HETATM 11 O PMP 1 7.679 -1.955 2.005 0.00 0.00 O +HETATM 12 C PMP 1 4.097 -1.493 2.507 0.00 0.00 C +HETATM 13 C PMP 1 3.011 -0.809 1.956 0.00 0.00 C +HETATM 14 C PMP 1 0.820 0.112 0.051 0.00 0.00 C +HETATM 15 C PMP 1 -0.300 0.752 -0.500 0.00 0.00 C +HETATM 16 C PMP 1 -1.568 0.023 -0.683 0.00 0.00 C +HETATM 17 C PMP 1 -1.612 -1.278 -1.216 0.00 0.00 C +HETATM 18 C PMP 1 -2.825 -1.963 -1.377 0.00 0.00 C +HETATM 19 C PMP 1 -4.030 -1.372 -0.982 0.00 0.00 C +HETATM 20 C PMP 1 -5.365 -2.065 -1.231 0.00 0.00 C +HETATM 21 C PMP 1 -6.127 -2.353 0.061 0.00 0.00 C +HETATM 22 N PMP 1 -6.122 -1.334 -2.249 0.00 0.00 N +HETATM 23 C PMP 1 -3.979 -0.094 -0.406 0.00 0.00 C +HETATM 24 C PMP 1 -2.778 0.601 -0.287 0.00 0.00 C +HETATM 25 C PMP 1 -0.178 2.111 -0.826 0.00 0.00 C +HETATM 26 H PMP 1 2.975 4.506 -1.361 0.00 0.00 H +HETATM 27 H PMP 1 1.939 5.919 -1.129 0.00 0.00 H +HETATM 28 H PMP 1 2.402 4.970 0.289 0.00 0.00 H +HETATM 29 H PMP 1 3.022 2.689 0.160 0.00 0.00 H +HETATM 30 H PMP 1 4.649 0.919 -0.475 0.00 0.00 H +HETATM 31 H PMP 1 6.560 -0.262 0.503 0.00 0.00 H +HETATM 32 H PMP 1 3.917 -2.194 3.320 0.00 0.00 H +HETATM 33 H PMP 1 2.022 -0.990 2.376 0.00 0.00 H +HETATM 34 H PMP 1 0.743 -0.942 0.314 0.00 0.00 H +HETATM 35 H PMP 1 -0.693 -1.772 -1.527 0.00 0.00 H +HETATM 36 H PMP 1 -2.811 -2.960 -1.812 0.00 0.00 H +HETATM 37 H PMP 1 -5.162 -3.037 -1.699 0.00 0.00 H +HETATM 38 H PMP 1 -5.512 -2.953 0.740 0.00 0.00 H +HETATM 39 H PMP 1 -6.404 -1.444 0.601 0.00 0.00 H +HETATM 40 H PMP 1 -7.045 -2.910 -0.152 0.00 0.00 H +HETATM 41 H PMP 1 -5.703 -1.436 -3.157 0.00 0.00 H +HETATM 42 H PMP 1 -4.887 0.397 -0.061 0.00 0.00 H +HETATM 43 H PMP 1 -2.802 1.603 0.138 0.00 0.00 H +HETATM 44 H PMP 1 -1.023 2.646 -1.259 0.00 0.00 H +HETATM 45 C PMP 2 -6.843 7.974 -5.553 0.00 0.00 C +HETATM 46 O PMP 2 -5.483 7.912 -5.965 0.00 0.00 O +HETATM 47 C PMP 2 -4.790 6.774 -5.654 0.00 0.00 C +HETATM 48 C PMP 2 -5.296 5.667 -4.974 0.00 0.00 C +HETATM 49 C PMP 2 -4.487 4.548 -4.708 0.00 0.00 C +HETATM 50 C PMP 2 -5.026 3.367 -4.013 0.00 0.00 C +HETATM 51 C PMP 2 -5.838 3.494 -2.877 0.00 0.00 C +HETATM 52 C PMP 2 -6.378 2.368 -2.248 0.00 0.00 C +HETATM 53 C PMP 2 -6.112 1.080 -2.734 0.00 0.00 C +HETATM 54 C PMP 2 -6.640 -0.083 -1.948 0.00 0.00 C +HETATM 55 O PMP 2 -7.400 0.115 -1.006 0.00 0.00 O +HETATM 56 C PMP 2 -5.263 0.941 -3.836 0.00 0.00 C +HETATM 57 C PMP 2 -4.738 2.071 -4.469 0.00 0.00 C +HETATM 58 C PMP 2 -3.154 4.572 -5.150 0.00 0.00 C +HETATM 59 C PMP 2 -2.619 5.666 -5.845 0.00 0.00 C +HETATM 60 C PMP 2 -1.233 5.630 -6.341 0.00 0.00 C +HETATM 61 C PMP 2 -0.169 5.160 -5.549 0.00 0.00 C +HETATM 62 C PMP 2 1.144 5.122 -6.036 0.00 0.00 C +HETATM 63 C PMP 2 1.426 5.533 -7.345 0.00 0.00 C +HETATM 64 C PMP 2 2.860 5.588 -7.862 0.00 0.00 C +HETATM 65 C PMP 2 3.088 4.669 -9.059 0.00 0.00 C +HETATM 66 N PMP 2 3.263 6.982 -8.063 0.00 0.00 N +HETATM 67 C PMP 2 0.358 5.953 -8.148 0.00 0.00 C +HETATM 68 C PMP 2 -0.941 6.029 -7.649 0.00 0.00 C +HETATM 69 C PMP 2 -3.461 6.763 -6.084 0.00 0.00 C +HETATM 70 H PMP 2 -6.926 7.923 -4.462 0.00 0.00 H +HETATM 71 H PMP 2 -7.245 8.940 -5.871 0.00 0.00 H +HETATM 72 H PMP 2 -7.439 7.190 -6.033 0.00 0.00 H +HETATM 73 H PMP 2 -6.334 5.640 -4.657 0.00 0.00 H +HETATM 74 H PMP 2 -6.045 4.476 -2.456 0.00 0.00 H +HETATM 75 H PMP 2 -6.982 2.503 -1.352 0.00 0.00 H +HETATM 76 H PMP 2 -4.963 -0.023 -4.226 0.00 0.00 H +HETATM 77 H PMP 2 -4.096 1.921 -5.336 0.00 0.00 H +HETATM 78 H PMP 2 -2.518 3.708 -4.964 0.00 0.00 H +HETATM 79 H PMP 2 -0.354 4.827 -4.528 0.00 0.00 H +HETATM 80 H PMP 2 1.936 4.766 -5.380 0.00 0.00 H +HETATM 81 H PMP 2 3.523 5.232 -7.061 0.00 0.00 H +HETATM 82 H PMP 2 2.825 3.640 -8.803 0.00 0.00 H +HETATM 83 H PMP 2 2.482 4.951 -9.925 0.00 0.00 H +HETATM 84 H PMP 2 4.139 4.692 -9.364 0.00 0.00 H +HETATM 85 H PMP 2 3.372 7.445 -7.182 0.00 0.00 H +HETATM 86 H PMP 2 0.524 6.257 -9.180 0.00 0.00 H +HETATM 87 H PMP 2 -1.726 6.394 -8.308 0.00 0.00 H +HETATM 88 H PMP 2 -3.084 7.633 -6.619 0.00 0.00 H +HETATM 89 C PMP 3 -1.068 15.646 -10.117 0.00 0.00 C +HETATM 90 O PMP 3 -1.770 15.560 -8.883 0.00 0.00 O +HETATM 91 C PMP 3 -1.623 14.409 -8.158 0.00 0.00 C +HETATM 92 C PMP 3 -0.826 13.319 -8.504 0.00 0.00 C +HETATM 93 C PMP 3 -0.752 12.184 -7.676 0.00 0.00 C +HETATM 94 C PMP 3 0.113 11.045 -8.021 0.00 0.00 C +HETATM 95 C PMP 3 0.165 10.534 -9.325 0.00 0.00 C +HETATM 96 C PMP 3 1.029 9.486 -9.653 0.00 0.00 C +HETATM 97 C PMP 3 1.864 8.909 -8.684 0.00 0.00 C +HETATM 98 C PMP 3 2.684 7.720 -9.092 0.00 0.00 C +HETATM 99 O PMP 3 2.722 7.385 -10.262 0.00 0.00 O +HETATM 100 C PMP 3 1.773 9.376 -7.364 0.00 0.00 C +HETATM 101 C PMP 3 0.919 10.435 -7.046 0.00 0.00 C +HETATM 102 C PMP 3 -1.500 12.179 -6.488 0.00 0.00 C +HETATM 103 C PMP 3 -2.301 13.263 -6.106 0.00 0.00 C +HETATM 104 C PMP 3 -3.025 13.239 -4.824 0.00 0.00 C +HETATM 105 C PMP 3 -3.723 12.100 -4.384 0.00 0.00 C +HETATM 106 C PMP 3 -4.402 12.086 -3.159 0.00 0.00 C +HETATM 107 C PMP 3 -4.378 13.209 -2.324 0.00 0.00 C +HETATM 108 C PMP 3 -5.185 13.246 -1.032 0.00 0.00 C +HETATM 109 C PMP 3 -4.304 13.427 0.201 0.00 0.00 C +HETATM 110 N PMP 3 -6.284 14.205 -1.161 0.00 0.00 N +HETATM 111 C PMP 3 -3.637 14.326 -2.740 0.00 0.00 C +HETATM 112 C PMP 3 -2.999 14.352 -3.978 0.00 0.00 C +HETATM 113 C PMP 3 -2.350 14.373 -6.965 0.00 0.00 C +HETATM 114 H PMP 3 -1.384 14.857 -10.808 0.00 0.00 H +HETATM 115 H PMP 3 -1.318 16.608 -10.576 0.00 0.00 H +HETATM 116 H PMP 3 0.015 15.624 -9.960 0.00 0.00 H +HETATM 117 H PMP 3 -0.227 13.337 -9.410 0.00 0.00 H +HETATM 118 H PMP 3 -0.483 10.938 -10.100 0.00 0.00 H +HETATM 119 H PMP 3 1.027 9.098 -10.670 0.00 0.00 H +HETATM 120 H PMP 3 2.332 8.936 -6.548 0.00 0.00 H +HETATM 121 H PMP 3 0.894 10.782 -6.014 0.00 0.00 H +HETATM 122 H PMP 3 -1.441 11.314 -5.828 0.00 0.00 H +HETATM 123 H PMP 3 -3.755 11.204 -5.003 0.00 0.00 H +HETATM 124 H PMP 3 -4.945 11.189 -2.870 0.00 0.00 H +HETATM 125 H PMP 3 -5.690 12.277 -0.918 0.00 0.00 H +HETATM 126 H PMP 3 -3.544 12.638 0.246 0.00 0.00 H +HETATM 127 H PMP 3 -3.772 14.382 0.206 0.00 0.00 H +HETATM 128 H PMP 3 -4.906 13.374 1.115 0.00 0.00 H +HETATM 129 H PMP 3 -6.987 13.867 -1.795 0.00 0.00 H +HETATM 130 H PMP 3 -3.567 15.212 -2.113 0.00 0.00 H +HETATM 131 H PMP 3 -2.466 15.257 -4.264 0.00 0.00 H +HETATM 132 H PMP 3 -2.962 15.235 -6.707 0.00 0.00 H +HETATM 133 C PMP 4 -8.241 22.479 -6.259 0.00 0.00 C +HETATM 134 O PMP 4 -8.190 21.712 -7.456 0.00 0.00 O +HETATM 135 C PMP 4 -7.785 20.410 -7.345 0.00 0.00 C +HETATM 136 C PMP 4 -7.494 19.742 -6.157 0.00 0.00 C +HETATM 137 C PMP 4 -7.099 18.393 -6.165 0.00 0.00 C +HETATM 138 C PMP 4 -6.829 17.671 -4.912 0.00 0.00 C +HETATM 139 C PMP 4 -6.055 18.241 -3.892 0.00 0.00 C +HETATM 140 C PMP 4 -5.832 17.555 -2.694 0.00 0.00 C +HETATM 141 C PMP 4 -6.373 16.278 -2.488 0.00 0.00 C +HETATM 142 C PMP 4 -6.003 15.561 -1.224 0.00 0.00 C +HETATM 143 O PMP 4 -5.367 16.151 -0.356 0.00 0.00 O +HETATM 144 C PMP 4 -7.110 15.687 -3.518 0.00 0.00 C +HETATM 145 C PMP 4 -7.341 16.381 -4.707 0.00 0.00 C +HETATM 146 C PMP 4 -7.002 17.731 -7.400 0.00 0.00 C +HETATM 147 C PMP 4 -7.295 18.371 -8.609 0.00 0.00 C +HETATM 148 C PMP 4 -7.251 17.625 -9.877 0.00 0.00 C +HETATM 149 C PMP 4 -6.215 16.727 -10.201 0.00 0.00 C +HETATM 150 C PMP 4 -6.199 16.025 -11.419 0.00 0.00 C +HETATM 151 C PMP 4 -7.237 16.192 -12.338 0.00 0.00 C +HETATM 152 C PMP 4 -7.230 15.545 -13.715 0.00 0.00 C +HETATM 153 C PMP 4 -8.350 14.518 -13.891 0.00 0.00 C +HETATM 154 N PMP 4 -7.160 16.585 -14.749 0.00 0.00 N +HETATM 155 C PMP 4 -8.283 17.042 -11.981 0.00 0.00 C +HETATM 156 C PMP 4 -8.290 17.764 -10.795 0.00 0.00 C +HETATM 157 C PMP 4 -7.685 19.720 -8.556 0.00 0.00 C +HETATM 158 H PMP 4 -7.260 22.527 -5.776 0.00 0.00 H +HETATM 159 H PMP 4 -8.530 23.500 -6.528 0.00 0.00 H +HETATM 160 H PMP 4 -9.001 22.089 -5.573 0.00 0.00 H +HETATM 161 H PMP 4 -7.593 20.247 -5.201 0.00 0.00 H +HETATM 162 H PMP 4 -5.597 19.219 -4.029 0.00 0.00 H +HETATM 163 H PMP 4 -5.200 18.014 -1.935 0.00 0.00 H +HETATM 164 H PMP 4 -7.505 14.681 -3.454 0.00 0.00 H +HETATM 165 H PMP 4 -7.931 15.894 -5.482 0.00 0.00 H +HETATM 166 H PMP 4 -6.715 16.681 -7.419 0.00 0.00 H +HETATM 167 H PMP 4 -5.389 16.577 -9.508 0.00 0.00 H +HETATM 168 H PMP 4 -5.364 15.362 -11.634 0.00 0.00 H +HETATM 169 H PMP 4 -6.286 14.997 -13.823 0.00 0.00 H +HETATM 170 H PMP 4 -8.293 13.747 -13.113 0.00 0.00 H +HETATM 171 H PMP 4 -9.349 14.951 -13.814 0.00 0.00 H +HETATM 172 H PMP 4 -8.272 14.024 -14.866 0.00 0.00 H +HETATM 173 H PMP 4 -6.289 17.100 -14.731 0.00 0.00 H +HETATM 174 H PMP 4 -9.110 17.175 -12.653 0.00 0.00 H +HETATM 175 H PMP 4 -9.126 18.431 -10.603 0.00 0.00 H +HETATM 176 H PMP 4 -7.922 20.257 -9.474 0.00 0.00 H +TER 177 PMP 4 +HETATM 178 C CAP 5 6.879 -4.259 3.218 0.00 0.00 C +HETATM 179 O CAP 5 6.129 -3.051 3.304 0.00 0.00 O +HETATM 180 H CAP 5 6.487 -4.827 2.369 0.00 0.00 H +HETATM 181 H CAP 5 6.708 -4.838 4.128 0.00 0.00 H +HETATM 182 H CAP 5 7.953 -4.093 3.097 0.00 0.00 H +HETATM 183 C CAP 6 -11.732 16.598 -15.427 0.00 0.00 C +HETATM 184 C CAP 6 -10.629 17.649 -15.228 0.00 0.00 C +HETATM 185 C CAP 6 -10.630 18.600 -16.428 0.00 0.00 C +HETATM 186 C CAP 6 -10.935 18.408 -13.931 0.00 0.00 C +HETATM 187 O CAP 6 -9.400 16.878 -15.104 0.00 0.00 O +HETATM 188 C CAP 6 -8.172 17.452 -15.069 0.00 0.00 C +HETATM 189 O CAP 6 -7.936 18.636 -15.270 0.00 0.00 O +HETATM 190 H CAP 6 -12.725 17.058 -15.497 0.00 0.00 H +HETATM 191 H CAP 6 -11.556 16.009 -16.333 0.00 0.00 H +HETATM 192 H CAP 6 -11.745 15.886 -14.593 0.00 0.00 H +HETATM 193 H CAP 6 -10.363 18.071 -17.347 0.00 0.00 H +HETATM 194 H CAP 6 -9.913 19.416 -16.306 0.00 0.00 H +HETATM 195 H CAP 6 -11.614 19.062 -16.562 0.00 0.00 H +HETATM 196 H CAP 6 -11.024 17.717 -13.086 0.00 0.00 H +HETATM 197 H CAP 6 -10.145 19.124 -13.688 0.00 0.00 H +HETATM 198 H CAP 6 -11.885 18.950 -13.994 0.00 0.00 H +END diff --git a/terphenyl_simulations/data/topology_manager/a1f000fff96e5f53be3cf50e48803f9a/molecule/pmp_tetramer_bespoke_openff-2.0.0.gro b/terphenyl_simulations/data/topology_manager/a1f000fff96e5f53be3cf50e48803f9a/molecule/pmp_tetramer_bespoke_openff-2.0.0.gro new file mode 100644 index 0000000..83fd635 --- /dev/null +++ b/terphenyl_simulations/data/topology_manager/a1f000fff96e5f53be3cf50e48803f9a/molecule/pmp_tetramer_bespoke_openff-2.0.0.gro @@ -0,0 +1,200 @@ +Generated by Interchange +197 + 1PMP C1 1 0.214 0.490 -0.077 + 1PMP O2 2 0.096 0.413 -0.097 + 1PMP C3 3 0.101 0.282 -0.060 + 1PMP C4 4 0.210 0.215 -0.004 + 1PMP C5 5 0.203 0.079 0.029 + 1PMP C6 6 0.318 0.008 0.088 + 1PMP C7 7 0.448 0.027 0.038 + 1PMP C8 8 0.557 -0.041 0.093 + 1PMP C9 9 0.538 -0.129 0.200 + 1PMP C10 10 0.655 -0.208 0.246 + 1PMP O11 11 0.768 -0.196 0.200 + 1PMP C12 12 0.410 -0.149 0.251 + 1PMP C13 13 0.301 -0.081 0.196 + 1PMP C14 14 0.082 0.011 0.005 + 1PMP C15 15 -0.030 0.075 -0.050 + 1PMP C16 16 -0.157 0.002 -0.068 + 1PMP C17 17 -0.161 -0.128 -0.122 + 1PMP C18 18 -0.283 -0.196 -0.138 + 1PMP C19 19 -0.403 -0.137 -0.098 + 1PMP C20 20 -0.537 -0.207 -0.123 + 1PMP C21 21 -0.613 -0.235 0.006 + 1PMP N22 22 -0.612 -0.133 -0.225 + 1PMP C23 23 -0.398 -0.009 -0.041 + 1PMP C24 24 -0.278 0.060 -0.029 + 1PMP C25 25 -0.018 0.211 -0.083 + 1PMP H26 26 0.298 0.451 -0.136 + 1PMP H27 27 0.194 0.592 -0.113 + 1PMP H28 28 0.240 0.497 0.029 + 1PMP H29 29 0.302 0.269 0.016 + 1PMP H30 30 0.465 0.092 -0.048 + 1PMP H31 31 0.656 -0.026 0.050 + 1PMP H32 32 0.392 -0.219 0.332 + 1PMP H33 33 0.202 -0.099 0.238 + 1PMP H34 34 0.074 -0.094 0.031 + 1PMP H35 35 -0.069 -0.177 -0.153 + 1PMP H36 36 -0.281 -0.296 -0.181 + 1PMP H37 37 -0.516 -0.304 -0.170 + 1PMP H38 38 -0.551 -0.295 0.074 + 1PMP H39 39 -0.640 -0.144 0.060 + 1PMP H40 40 -0.704 -0.291 -0.015 + 1PMP H41 41 -0.570 -0.144 -0.316 + 1PMP H42 42 -0.489 0.040 -0.006 + 1PMP H43 43 -0.280 0.160 0.014 + 1PMP H44 44 -0.102 0.265 -0.126 + 2PMP C45 45 -0.684 0.797 -0.555 + 2PMP O46 46 -0.548 0.791 -0.596 + 2PMP C47 47 -0.479 0.677 -0.565 + 2PMP C48 48 -0.530 0.567 -0.497 + 2PMP C49 49 -0.449 0.455 -0.471 + 2PMP C50 50 -0.503 0.337 -0.401 + 2PMP C51 51 -0.584 0.349 -0.288 + 2PMP C52 52 -0.638 0.237 -0.225 + 2PMP C53 53 -0.611 0.108 -0.273 + 2PMP C54 54 -0.664 -0.008 -0.195 + 2PMP O55 55 -0.740 0.012 -0.101 + 2PMP C56 56 -0.526 0.094 -0.384 + 2PMP C57 57 -0.474 0.207 -0.447 + 2PMP C58 58 -0.315 0.457 -0.515 + 2PMP C59 59 -0.262 0.567 -0.584 + 2PMP C60 60 -0.123 0.563 -0.634 + 2PMP C61 61 -0.017 0.516 -0.555 + 2PMP C62 62 0.114 0.512 -0.604 + 2PMP C63 63 0.143 0.553 -0.734 + 2PMP C64 64 0.286 0.559 -0.786 + 2PMP C65 65 0.309 0.467 -0.906 + 2PMP N66 66 0.326 0.698 -0.806 + 2PMP C67 67 0.036 0.595 -0.815 + 2PMP C68 68 -0.094 0.603 -0.765 + 2PMP C69 69 -0.346 0.676 -0.608 + 2PMP H70 70 -0.693 0.792 -0.446 + 2PMP H71 71 -0.724 0.894 -0.587 + 2PMP H72 72 -0.744 0.719 -0.603 + 2PMP H73 73 -0.633 0.564 -0.466 + 2PMP H74 74 -0.604 0.448 -0.246 + 2PMP H75 75 -0.698 0.250 -0.135 + 2PMP H76 76 -0.496 -0.002 -0.423 + 2PMP H77 77 -0.410 0.192 -0.534 + 2PMP H78 78 -0.252 0.371 -0.496 + 2PMP H79 79 -0.035 0.483 -0.453 + 2PMP H80 80 0.194 0.477 -0.538 + 2PMP H81 81 0.352 0.523 -0.706 + 2PMP H82 82 0.283 0.364 -0.880 + 2PMP H83 83 0.248 0.495 -0.993 + 2PMP H84 84 0.414 0.469 -0.936 + 2PMP H85 85 0.337 0.744 -0.718 + 2PMP H86 86 0.052 0.626 -0.918 + 2PMP H87 87 -0.173 0.639 -0.831 + 2PMP H88 88 -0.308 0.763 -0.662 + 3PMP C89 89 -0.107 1.565 -1.012 + 3PMP O90 90 -0.177 1.556 -0.888 + 3PMP C91 91 -0.162 1.441 -0.816 + 3PMP C92 92 -0.083 1.332 -0.850 + 3PMP C93 93 -0.075 1.218 -0.768 + 3PMP C94 94 0.011 1.104 -0.802 + 3PMP C95 95 0.016 1.053 -0.932 + 3PMP C96 96 0.103 0.949 -0.965 + 3PMP C97 97 0.186 0.891 -0.868 + 3PMP C98 98 0.268 0.772 -0.909 + 3PMP O99 99 0.272 0.738 -1.026 + 3PMP C100 100 0.177 0.938 -0.736 + 3PMP C101 101 0.092 1.044 -0.705 + 3PMP C102 102 -0.150 1.218 -0.649 + 3PMP C103 103 -0.230 1.326 -0.611 + 3PMP C104 104 -0.302 1.324 -0.482 + 3PMP C105 105 -0.372 1.210 -0.438 + 3PMP C106 106 -0.440 1.209 -0.316 + 3PMP C107 107 -0.438 1.321 -0.232 + 3PMP C108 108 -0.518 1.325 -0.103 + 3PMP C109 109 -0.430 1.343 0.020 + 3PMP N110 110 -0.628 1.420 -0.116 + 3PMP C111 111 -0.364 1.433 -0.274 + 3PMP C112 112 -0.300 1.435 -0.398 + 3PMP C113 113 -0.235 1.437 -0.696 + 3PMP H114 114 -0.138 1.486 -1.081 + 3PMP H115 115 -0.132 1.661 -1.058 + 3PMP H116 116 0.002 1.562 -0.996 + 3PMP H117 117 -0.023 1.334 -0.941 + 3PMP H118 118 -0.048 1.094 -1.010 + 3PMP H119 119 0.103 0.910 -1.067 + 3PMP H120 120 0.233 0.894 -0.655 + 3PMP H121 121 0.089 1.078 -0.601 + 3PMP H122 122 -0.144 1.131 -0.583 + 3PMP H123 123 -0.376 1.120 -0.500 + 3PMP H124 124 -0.495 1.119 -0.287 + 3PMP H125 125 -0.569 1.228 -0.092 + 3PMP H126 126 -0.354 1.264 0.025 + 3PMP H127 127 -0.377 1.438 0.021 + 3PMP H128 128 -0.491 1.337 0.112 + 3PMP H129 129 -0.699 1.387 -0.180 + 3PMP H130 130 -0.357 1.521 -0.211 + 3PMP H131 131 -0.247 1.526 -0.426 + 3PMP H132 132 -0.296 1.524 -0.671 + 4PMP C133 133 -0.824 2.248 -0.626 + 4PMP O134 134 -0.819 2.171 -0.746 + 4PMP C135 135 -0.779 2.041 -0.734 + 4PMP C136 136 -0.749 1.974 -0.616 + 4PMP C137 137 -0.710 1.839 -0.616 + 4PMP C138 138 -0.683 1.767 -0.491 + 4PMP C139 139 -0.606 1.824 -0.389 + 4PMP C140 140 -0.583 1.756 -0.269 + 4PMP C141 141 -0.637 1.628 -0.249 + 4PMP C142 142 -0.600 1.556 -0.122 + 4PMP O143 143 -0.537 1.615 -0.036 + 4PMP C144 144 -0.711 1.569 -0.352 + 4PMP C145 145 -0.734 1.638 -0.471 + 4PMP C146 146 -0.700 1.773 -0.740 + 4PMP C147 147 -0.730 1.837 -0.861 + 4PMP C148 148 -0.725 1.763 -0.988 + 4PMP C149 149 -0.622 1.673 -1.020 + 4PMP C150 150 -0.620 1.602 -1.142 + 4PMP C151 151 -0.724 1.619 -1.234 + 4PMP C152 152 -0.723 1.554 -1.372 + 4PMP C153 153 -0.835 1.452 -1.389 + 4PMP N154 154 -0.716 1.658 -1.475 + 4PMP C155 155 -0.828 1.704 -1.198 + 4PMP C156 156 -0.829 1.776 -1.080 + 4PMP C157 157 -0.768 1.972 -0.856 + 4PMP H158 158 -0.726 2.253 -0.578 + 4PMP H159 159 -0.853 2.350 -0.653 + 4PMP H160 160 -0.900 2.209 -0.557 + 4PMP H161 161 -0.759 2.025 -0.520 + 4PMP H162 162 -0.560 1.922 -0.403 + 4PMP H163 163 -0.520 1.801 -0.194 + 4PMP H164 164 -0.750 1.468 -0.345 + 4PMP H165 165 -0.793 1.589 -0.548 + 4PMP H166 166 -0.672 1.668 -0.742 + 4PMP H167 167 -0.539 1.658 -0.951 + 4PMP H168 168 -0.536 1.536 -1.163 + 4PMP H169 169 -0.629 1.500 -1.382 + 4PMP H170 170 -0.829 1.375 -1.311 + 4PMP H171 171 -0.935 1.495 -1.381 + 4PMP H172 172 -0.827 1.402 -1.487 + 4PMP H173 173 -0.629 1.710 -1.473 + 4PMP H174 174 -0.911 1.718 -1.265 + 4PMP H175 175 -0.913 1.843 -1.060 + 4PMP H176 176 -0.792 2.026 -0.947 + 5CAP C177 177 0.688 -0.426 0.322 + 5CAP O178 178 0.613 -0.305 0.330 + 5CAP H179 179 0.649 -0.483 0.237 + 5CAP H180 180 0.671 -0.484 0.413 + 5CAP H181 181 0.795 -0.409 0.310 + 6CAP C182 182 -1.173 1.660 -1.543 + 6CAP C183 183 -1.063 1.765 -1.523 + 6CAP C184 184 -1.063 1.860 -1.643 + 6CAP C185 185 -1.094 1.841 -1.393 + 6CAP O186 186 -0.940 1.688 -1.510 + 6CAP C187 187 -0.817 1.745 -1.507 + 6CAP O188 188 -0.794 1.864 -1.527 + 6CAP H189 189 -1.272 1.706 -1.550 + 6CAP H190 190 -1.156 1.601 -1.633 + 6CAP H191 191 -1.174 1.589 -1.459 + 6CAP H192 192 -1.036 1.807 -1.735 + 6CAP H193 193 -0.991 1.942 -1.631 + 6CAP H194 194 -1.161 1.906 -1.656 + 6CAP H195 195 -1.102 1.772 -1.309 + 6CAP H196 196 -1.014 1.912 -1.369 + 6CAP H197 197 -1.188 1.895 -1.399 + 5.0000000 5.0000000 5.0000000 diff --git a/terphenyl_simulations/data/topology_manager/a1f000fff96e5f53be3cf50e48803f9a/molecule/pmp_tetramer_bespoke_openff-2.0.0.top b/terphenyl_simulations/data/topology_manager/a1f000fff96e5f53be3cf50e48803f9a/molecule/pmp_tetramer_bespoke_openff-2.0.0.top new file mode 100644 index 0000000..b10999e --- /dev/null +++ b/terphenyl_simulations/data/topology_manager/a1f000fff96e5f53be3cf50e48803f9a/molecule/pmp_tetramer_bespoke_openff-2.0.0.top @@ -0,0 +1,2529 @@ +[ defaults ] +; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ + 1 2 yes 0.500000 0.833333 + +[ atomtypes ] +;type, bondingtype, atomic_number, mass, charge, ptype, sigma, epsilon +pmp_tetramer.pdb_0 6 12.01078 0.0000000000000000 A 0.337953176162662 0.4553891161106184 +pmp_tetramer.pdb_1 8 15.99943 0.0000000000000000 A 0.3025106490435313 0.7048581468486769 +pmp_tetramer.pdb_2 6 12.01078 0.0000000000000000 A 0.3480646886945065 0.3635030558377792 +pmp_tetramer.pdb_3 6 12.01078 0.0000000000000000 A 0.3480646886945065 0.3635030558377792 +pmp_tetramer.pdb_4 6 12.01078 0.0000000000000000 A 0.3480646886945065 0.3635030558377792 +pmp_tetramer.pdb_5 6 12.01078 0.0000000000000000 A 0.3480646886945065 0.3635030558377792 +pmp_tetramer.pdb_6 6 12.01078 0.0000000000000000 A 0.3480646886945065 0.3635030558377792 +pmp_tetramer.pdb_7 6 12.01078 0.0000000000000000 A 0.3480646886945065 0.3635030558377792 +pmp_tetramer.pdb_8 6 12.01078 0.0000000000000000 A 0.3480646886945065 0.3635030558377792 +pmp_tetramer.pdb_9 6 12.01078 0.0000000000000000 A 0.3480646886945065 0.3635030558377792 +pmp_tetramer.pdb_10 8 15.99943 0.0000000000000000 A 0.3039812205065809 0.8795023257036865 +pmp_tetramer.pdb_11 6 12.01078 0.0000000000000000 A 0.3480646886945065 0.3635030558377792 +pmp_tetramer.pdb_12 6 12.01078 0.0000000000000000 A 0.3480646886945065 0.3635030558377792 +pmp_tetramer.pdb_13 6 12.01078 0.0000000000000000 A 0.3480646886945065 0.3635030558377792 +pmp_tetramer.pdb_14 6 12.01078 0.0000000000000000 A 0.3480646886945065 0.3635030558377792 +pmp_tetramer.pdb_15 6 12.01078 0.0000000000000000 A 0.3480646886945065 0.3635030558377792 +pmp_tetramer.pdb_16 6 12.01078 0.0000000000000000 A 0.3480646886945065 0.3635030558377792 +pmp_tetramer.pdb_17 6 12.01078 0.0000000000000000 A 0.3480646886945065 0.3635030558377792 +pmp_tetramer.pdb_18 6 12.01078 0.0000000000000000 A 0.3480646886945065 0.3635030558377792 +pmp_tetramer.pdb_19 6 12.01078 0.0000000000000000 A 0.337953176162662 0.4553891161106184 +pmp_tetramer.pdb_20 6 12.01078 0.0000000000000000 A 0.337953176162662 0.4553891161106184 +pmp_tetramer.pdb_21 7 14.00672 0.0000000000000000 A 0.3206876023663901 0.7016212989374017 +pmp_tetramer.pdb_22 6 12.01078 0.0000000000000000 A 0.3480646886945065 0.3635030558377792 +pmp_tetramer.pdb_23 6 12.01078 0.0000000000000000 A 0.3480646886945065 0.3635030558377792 +pmp_tetramer.pdb_24 6 12.01078 0.0000000000000000 A 0.3480646886945065 0.3635030558377792 +pmp_tetramer.pdb_25 1 1.007947 0.0000000000000000 A 0.2583225710839196 0.068656285380106 +pmp_tetramer.pdb_26 1 1.007947 0.0000000000000000 A 0.2583225710839196 0.068656285380106 +pmp_tetramer.pdb_27 1 1.007947 0.0000000000000000 A 0.2583225710839196 0.068656285380106 +pmp_tetramer.pdb_28 1 1.007947 0.0000000000000000 A 0.2572581535063279 0.06531785996356952 +pmp_tetramer.pdb_29 1 1.007947 0.0000000000000000 A 0.2572581535063279 0.06531785996356952 +pmp_tetramer.pdb_30 1 1.007947 0.0000000000000000 A 0.2572581535063279 0.06531785996356952 +pmp_tetramer.pdb_31 1 1.007947 0.0000000000000000 A 0.2572581535063279 0.06531785996356952 +pmp_tetramer.pdb_32 1 1.007947 0.0000000000000000 A 0.2572581535063279 0.06531785996356952 +pmp_tetramer.pdb_33 1 1.007947 0.0000000000000000 A 0.2572581535063279 0.06531785996356952 +pmp_tetramer.pdb_34 1 1.007947 0.0000000000000000 A 0.2572581535063279 0.06531785996356952 +pmp_tetramer.pdb_35 1 1.007947 0.0000000000000000 A 0.2572581535063279 0.06531785996356952 +pmp_tetramer.pdb_36 1 1.007947 0.0000000000000000 A 0.2583225710839196 0.068656285380106 +pmp_tetramer.pdb_37 1 1.007947 0.0000000000000000 A 0.2644543413268124 0.06602135607582665 +pmp_tetramer.pdb_38 1 1.007947 0.0000000000000000 A 0.2644543413268124 0.06602135607582665 +pmp_tetramer.pdb_39 1 1.007947 0.0000000000000000 A 0.2644543413268124 0.06602135607582665 +pmp_tetramer.pdb_40 1 1.007947 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pmp_tetramer.pdb_35 1 PMP H36 1 0.136529997220 1.007947000000 + 37 pmp_tetramer.pdb_36 1 PMP H37 1 0.090029999843 1.007947000000 + 38 pmp_tetramer.pdb_37 1 PMP H38 1 0.046489998928 1.007947000000 + 39 pmp_tetramer.pdb_38 1 PMP H39 1 0.046489998928 1.007947000000 + 40 pmp_tetramer.pdb_39 1 PMP H40 1 0.046489998928 1.007947000000 + 41 pmp_tetramer.pdb_40 1 PMP H41 1 0.304300010434 1.007947000000 + 42 pmp_tetramer.pdb_41 1 PMP H42 1 0.136529997220 1.007947000000 + 43 pmp_tetramer.pdb_42 1 PMP H43 1 0.136360004774 1.007947000000 + 44 pmp_tetramer.pdb_43 1 PMP H44 1 0.144360006085 1.007947000000 + 45 pmp_tetramer.pdb_44 2 PMP C45 1 0.113569997480 12.010780000000 + 46 pmp_tetramer.pdb_45 2 PMP O46 1 -0.326380014190 15.999430000000 + 47 pmp_tetramer.pdb_46 2 PMP C47 1 0.126800000897 12.010780000000 + 48 pmp_tetramer.pdb_47 2 PMP C48 1 -0.136950000891 12.010780000000 + 49 pmp_tetramer.pdb_48 2 PMP C49 1 -0.013059999564 12.010780000000 + 50 pmp_tetramer.pdb_49 2 PMP C50 1 -0.012809999989 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pmp_tetramer.pdb_64 2 PMP C65 1 -0.112319998214 12.010780000000 + 66 pmp_tetramer.pdb_65 2 PMP N66 1 -0.570720016727 14.006720000000 + 67 pmp_tetramer.pdb_66 2 PMP C67 1 -0.120849996576 12.010780000000 + 68 pmp_tetramer.pdb_67 2 PMP C68 1 -0.117279998729 12.010780000000 + 69 pmp_tetramer.pdb_68 2 PMP C69 1 -0.190300002465 12.010780000000 + 70 pmp_tetramer.pdb_69 2 PMP H70 1 0.045770000896 1.007947000000 + 71 pmp_tetramer.pdb_70 2 PMP H71 1 0.045770000896 1.007947000000 + 72 pmp_tetramer.pdb_71 2 PMP H72 1 0.045770000896 1.007947000000 + 73 pmp_tetramer.pdb_72 2 PMP H73 1 0.155670002332 1.007947000000 + 74 pmp_tetramer.pdb_73 2 PMP H74 1 0.140819996825 1.007947000000 + 75 pmp_tetramer.pdb_74 2 PMP H75 1 0.149470001688 1.007947000000 + 76 pmp_tetramer.pdb_75 2 PMP H76 1 0.149470001688 1.007947000000 + 77 pmp_tetramer.pdb_76 2 PMP H77 1 0.140819996825 1.007947000000 + 78 pmp_tetramer.pdb_77 2 PMP H78 1 0.138479992977 1.007947000000 + 79 pmp_tetramer.pdb_78 2 PMP H79 1 0.136490002504 1.007947000000 + 80 pmp_tetramer.pdb_79 2 PMP H80 1 0.136749997964 1.007947000000 + 81 pmp_tetramer.pdb_80 2 PMP H81 1 0.087729998162 1.007947000000 + 82 pmp_tetramer.pdb_81 2 PMP H82 1 0.045910001030 1.007947000000 + 83 pmp_tetramer.pdb_82 2 PMP H83 1 0.045910001030 1.007947000000 + 84 pmp_tetramer.pdb_83 2 PMP H84 1 0.045910001030 1.007947000000 + 85 pmp_tetramer.pdb_84 2 PMP H85 1 0.310589999190 1.007947000000 + 86 pmp_tetramer.pdb_85 2 PMP H86 1 0.136749997964 1.007947000000 + 87 pmp_tetramer.pdb_86 2 PMP H87 1 0.136490002504 1.007947000000 + 88 pmp_tetramer.pdb_87 2 PMP H88 1 0.142429992786 1.007947000000 + 89 pmp_tetramer.pdb_88 3 PMP C89 1 0.111830003789 12.010780000000 + 90 pmp_tetramer.pdb_89 3 PMP O90 1 -0.325780004034 15.999430000000 + 91 pmp_tetramer.pdb_90 3 PMP C91 1 0.123479999831 12.010780000000 + 92 pmp_tetramer.pdb_91 3 PMP C92 1 -0.190280005107 12.010780000000 + 93 pmp_tetramer.pdb_92 3 PMP C93 1 -0.010329999732 12.010780000000 + 94 pmp_tetramer.pdb_93 3 PMP C94 1 -0.013020000191 12.010780000000 + 95 pmp_tetramer.pdb_94 3 PMP C95 1 -0.130239993105 12.010780000000 + 96 pmp_tetramer.pdb_95 3 PMP C96 1 -0.090649999449 12.010780000000 + 97 pmp_tetramer.pdb_96 3 PMP C97 1 -0.141629993686 12.010780000000 + 98 pmp_tetramer.pdb_97 3 PMP C98 1 0.675809979668 12.010780000000 + 99 pmp_tetramer.pdb_98 3 PMP O99 1 -0.606400012741 15.999430000000 + 100 pmp_tetramer.pdb_99 3 PMP C100 1 -0.090649999449 12.010780000000 + 101 pmp_tetramer.pdb_100 3 PMP C101 1 -0.130239993105 12.010780000000 + 102 pmp_tetramer.pdb_101 3 PMP C102 1 -0.140750005612 12.010780000000 + 103 pmp_tetramer.pdb_102 3 PMP C103 1 -0.004739999542 12.010780000000 + 104 pmp_tetramer.pdb_103 3 PMP C104 1 -0.035069998124 12.010780000000 + 105 pmp_tetramer.pdb_104 3 PMP C105 1 -0.116209998498 12.010780000000 + 106 pmp_tetramer.pdb_105 3 PMP C106 1 -0.121979996333 12.010780000000 + 107 pmp_tetramer.pdb_106 3 PMP C107 1 -0.093999996552 12.010780000000 + 108 pmp_tetramer.pdb_107 3 PMP C108 1 0.152070000997 12.010780000000 + 109 pmp_tetramer.pdb_108 3 PMP C109 1 -0.112070001432 12.010780000000 + 110 pmp_tetramer.pdb_109 3 PMP N110 1 -0.568899988899 14.006720000000 + 111 pmp_tetramer.pdb_110 3 PMP C111 1 -0.121979996333 12.010780000000 + 112 pmp_tetramer.pdb_111 3 PMP C112 1 -0.116209998498 12.010780000000 + 113 pmp_tetramer.pdb_112 3 PMP C113 1 -0.138989999661 12.010780000000 + 114 pmp_tetramer.pdb_113 3 PMP H114 1 0.046080000928 1.007947000000 + 115 pmp_tetramer.pdb_114 3 PMP H115 1 0.046080000928 1.007947000000 + 116 pmp_tetramer.pdb_115 3 PMP H116 1 0.046080000928 1.007947000000 + 117 pmp_tetramer.pdb_116 3 PMP H117 1 0.143710002532 1.007947000000 + 118 pmp_tetramer.pdb_117 3 PMP H118 1 0.140760004750 1.007947000000 + 119 pmp_tetramer.pdb_118 3 PMP H119 1 0.148359999290 1.007947000000 + 120 pmp_tetramer.pdb_119 3 PMP H120 1 0.148359999290 1.007947000000 + 121 pmp_tetramer.pdb_120 3 PMP H121 1 0.140760004750 1.007947000000 + 122 pmp_tetramer.pdb_121 3 PMP H122 1 0.139579996696 1.007947000000 + 123 pmp_tetramer.pdb_122 3 PMP H123 1 0.138490006557 1.007947000000 + 124 pmp_tetramer.pdb_123 3 PMP H124 1 0.136340007415 1.007947000000 + 125 pmp_tetramer.pdb_124 3 PMP H125 1 0.085610002509 1.007947000000 + 126 pmp_tetramer.pdb_125 3 PMP H126 1 0.046689998588 1.007947000000 + 127 pmp_tetramer.pdb_126 3 PMP H127 1 0.046689998588 1.007947000000 + 128 pmp_tetramer.pdb_127 3 PMP H128 1 0.046689998588 1.007947000000 + 129 pmp_tetramer.pdb_128 3 PMP H129 1 0.311540007821 1.007947000000 + 130 pmp_tetramer.pdb_129 3 PMP H130 1 0.136340007415 1.007947000000 + 131 pmp_tetramer.pdb_130 3 PMP H131 1 0.138490006557 1.007947000000 + 132 pmp_tetramer.pdb_131 3 PMP H132 1 0.153699994317 1.007947000000 + 133 pmp_tetramer.pdb_132 4 PMP C133 1 0.112750001481 12.010780000000 + 134 pmp_tetramer.pdb_133 4 PMP O134 1 -0.324809998045 15.999430000000 + 135 pmp_tetramer.pdb_134 4 PMP C135 1 0.126259997716 12.010780000000 + 136 pmp_tetramer.pdb_135 4 PMP C136 1 -0.135920002827 12.010780000000 + 137 pmp_tetramer.pdb_136 4 PMP C137 1 -0.012140000010 12.010780000000 + 138 pmp_tetramer.pdb_137 4 PMP C138 1 -0.014319999846 12.010780000000 + 139 pmp_tetramer.pdb_138 4 PMP C139 1 -0.129460006723 12.010780000000 + 140 pmp_tetramer.pdb_139 4 PMP C140 1 -0.092440001437 12.010780000000 + 141 pmp_tetramer.pdb_140 4 PMP C141 1 -0.142739996085 12.010780000000 + 142 pmp_tetramer.pdb_141 4 PMP C142 1 0.675589978924 12.010780000000 + 143 pmp_tetramer.pdb_142 4 PMP O143 1 -0.612659990558 15.999430000000 + 144 pmp_tetramer.pdb_143 4 PMP C144 1 -0.092440001437 12.010780000000 + 145 pmp_tetramer.pdb_144 4 PMP C145 1 -0.129460006723 12.010780000000 + 146 pmp_tetramer.pdb_145 4 PMP C146 1 -0.141819998393 12.010780000000 + 147 pmp_tetramer.pdb_146 4 PMP C147 1 -0.004039999800 12.010780000000 + 148 pmp_tetramer.pdb_147 4 PMP C148 1 -0.030939999739 12.010780000000 + 149 pmp_tetramer.pdb_148 4 PMP C149 1 -0.117190003166 12.010780000000 + 150 pmp_tetramer.pdb_149 4 PMP C150 1 -0.117669999370 12.010780000000 + 151 pmp_tetramer.pdb_150 4 PMP C151 1 -0.099150001773 12.010780000000 + 152 pmp_tetramer.pdb_151 4 PMP C152 1 0.163220003477 12.010780000000 + 153 pmp_tetramer.pdb_152 4 PMP C153 1 -0.112460002074 12.010780000000 + 154 pmp_tetramer.pdb_153 4 PMP N154 1 -0.563180029163 14.006720000000 + 155 pmp_tetramer.pdb_154 4 PMP C155 1 -0.117669999370 12.010780000000 + 156 pmp_tetramer.pdb_155 4 PMP C156 1 -0.117190003166 12.010780000000 + 157 pmp_tetramer.pdb_156 4 PMP C157 1 -0.189390003452 12.010780000000 + 158 pmp_tetramer.pdb_157 4 PMP H158 1 0.045729998728 1.007947000000 + 159 pmp_tetramer.pdb_158 4 PMP H159 1 0.045729998728 1.007947000000 + 160 pmp_tetramer.pdb_159 4 PMP H160 1 0.045729998728 1.007947000000 + 161 pmp_tetramer.pdb_160 4 PMP H161 1 0.155640006295 1.007947000000 + 162 pmp_tetramer.pdb_161 4 PMP H162 1 0.143329993120 1.007947000000 + 163 pmp_tetramer.pdb_162 4 PMP H163 1 0.149619996777 1.007947000000 + 164 pmp_tetramer.pdb_163 4 PMP H164 1 0.149619996777 1.007947000000 + 165 pmp_tetramer.pdb_164 4 PMP H165 1 0.143329993120 1.007947000000 + 166 pmp_tetramer.pdb_165 4 PMP H166 1 0.137400001517 1.007947000000 + 167 pmp_tetramer.pdb_166 4 PMP H167 1 0.137820005646 1.007947000000 + 168 pmp_tetramer.pdb_167 4 PMP H168 1 0.137429997554 1.007947000000 + 169 pmp_tetramer.pdb_168 4 PMP H169 1 0.084670000008 1.007947000000 + 170 pmp_tetramer.pdb_169 4 PMP H170 1 0.046360001197 1.007947000000 + 171 pmp_tetramer.pdb_170 4 PMP H171 1 0.046360001197 1.007947000000 + 172 pmp_tetramer.pdb_171 4 PMP H172 1 0.046360001197 1.007947000000 + 173 pmp_tetramer.pdb_172 4 PMP H173 1 0.334500015011 1.007947000000 + 174 pmp_tetramer.pdb_173 4 PMP H174 1 0.137429997554 1.007947000000 + 175 pmp_tetramer.pdb_174 4 PMP H175 1 0.137820005646 1.007947000000 + 176 pmp_tetramer.pdb_175 4 PMP H176 1 0.142489999762 1.007947000000 + 177 pmp_tetramer.pdb_176 5 CAP C177 1 0.126729995242 12.010780000000 + 178 pmp_tetramer.pdb_177 5 CAP O178 1 -0.428860008487 15.999430000000 + 179 pmp_tetramer.pdb_178 5 CAP H179 1 0.053500000617 1.007947000000 + 180 pmp_tetramer.pdb_179 5 CAP H180 1 0.053500000617 1.007947000000 + 181 pmp_tetramer.pdb_180 5 CAP H181 1 0.053500000617 1.007947000000 + 182 pmp_tetramer.pdb_181 6 CAP C182 1 -0.114260002741 12.010780000000 + 183 pmp_tetramer.pdb_182 6 CAP C183 1 0.186979994407 12.010780000000 + 184 pmp_tetramer.pdb_183 6 CAP C184 1 -0.114260002741 12.010780000000 + 185 pmp_tetramer.pdb_184 6 CAP C185 1 -0.114260002741 12.010780000000 + 186 pmp_tetramer.pdb_185 6 CAP O186 1 -0.451499998340 15.999430000000 + 187 pmp_tetramer.pdb_186 6 CAP C187 1 0.750270009270 12.010780000000 + 188 pmp_tetramer.pdb_187 6 CAP O188 1 -0.604179978141 15.999430000000 + 189 pmp_tetramer.pdb_188 6 CAP H189 1 0.051890000930 1.007947000000 + 190 pmp_tetramer.pdb_189 6 CAP H190 1 0.051890000930 1.007947000000 + 191 pmp_tetramer.pdb_190 6 CAP H191 1 0.051890000930 1.007947000000 + 192 pmp_tetramer.pdb_191 6 CAP H192 1 0.051890000930 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a/terphenyl_simulations/data/topology_manager/a1f000fff96e5f53be3cf50e48803f9a/molecule/pmp_tetramer_charges.sdf b/terphenyl_simulations/data/topology_manager/a1f000fff96e5f53be3cf50e48803f9a/molecule/pmp_tetramer_charges.sdf new file mode 100644 index 0000000..c349ed9 --- /dev/null +++ b/terphenyl_simulations/data/topology_manager/a1f000fff96e5f53be3cf50e48803f9a/molecule/pmp_tetramer_charges.sdf @@ -0,0 +1,414 @@ +pmp_tetramer.pdb + -OEChem-10042412423D + +197208 0 1 0 0 0 0 0999 V2000 + 2.1420 4.9040 -0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9630 4.1340 -0.9680 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0070 2.8160 -0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1000 2.1540 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0280 0.7900 0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1790 0.0830 0.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4770 0.2670 0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5700 -0.4080 0.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3840 -1.2930 1.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5540 -2.0810 2.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6790 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b/terphenyl_simulations/data/topology_manager/a1f000fff96e5f53be3cf50e48803f9a/system/pmp_tetramer_system.gro @@ -0,0 +1,3370 @@ +Generated by Interchange +3367 + 1pmp_t C 1 1.133 0.439 0.795 + 1pmp_t O 2 1.128 0.547 0.703 + 1pmp_t C 3 1.016 0.557 0.624 + 1pmp_t C 4 0.907 0.471 0.626 + 1pmp_t C 5 0.798 0.490 0.540 + 1pmp_t C 6 0.681 0.400 0.541 + 1pmp_t C 7 0.698 0.260 0.547 + 1pmp_t C 8 0.588 0.174 0.548 + 1pmp_t C 9 0.459 0.225 0.541 + 1pmp_t C 10 0.346 0.129 0.528 + 1pmp_t O 11 0.360 0.008 0.530 + 1pmp_t C 12 0.440 0.364 0.534 + 1pmp_t C 13 0.550 0.450 0.534 + 1pmp_t C 14 0.802 0.600 0.452 + 1pmp_t C 15 0.910 0.689 0.448 + 1pmp_t C 16 0.908 0.806 0.358 + 1pmp_t C 17 0.866 0.797 0.225 + 1pmp_t C 18 0.864 0.909 0.141 + 1pmp_t C 19 0.902 1.035 0.189 + 1pmp_t C 20 0.909 1.156 0.097 + 1pmp_t C 21 0.814 1.268 0.141 + 1pmp_t N 22 1.048 1.197 0.079 + 1pmp_t C 23 0.939 1.045 0.324 + 1pmp_t C 24 0.945 0.932 0.406 + 1pmp_t C 25 1.017 0.665 0.535 + 1pmp_t H 26 1.131 0.343 0.743 + 1pmp_t H 27 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2MOL1 Cl 1840 2.404 4.049 1.262 + 2MOL1 Cl 1841 2.415 3.765 1.326 + 2MOL1 H 1842 2.387 3.946 1.474 + 2MOL1 Cl 1843 0.927 5.074 4.801 + 2MOL1 C 1844 1.014 4.920 4.795 + 2MOL1 Cl 1845 0.927 4.803 4.695 + 2MOL1 Cl 1846 1.179 4.944 4.733 + 2MOL1 H 1847 1.021 4.881 4.897 + 2MOL1 Cl 1848 3.511 3.074 3.734 + 2MOL1 C 1849 3.660 3.168 3.739 + 2MOL1 Cl 1850 3.635 3.322 3.822 + 2MOL1 Cl 1851 3.789 3.076 3.818 + 2MOL1 H 1852 3.691 3.189 3.636 + 2MOL1 Cl 1853 3.842 4.047 1.244 + 2MOL1 C 1854 3.779 3.884 1.218 + 2MOL1 Cl 1855 3.646 3.885 1.101 + 2MOL1 Cl 1856 3.908 3.775 1.164 + 2MOL1 H 1857 3.740 3.846 1.313 + 2MOL1 Cl 1858 2.518 1.214 3.749 + 2MOL1 C 1859 2.486 1.256 3.917 + 2MOL1 Cl 1860 2.626 1.217 4.019 + 2MOL1 Cl 1861 2.445 1.428 3.932 + 2MOL1 H 1862 2.401 1.197 3.952 + 2MOL1 Cl 1863 2.108 3.490 4.822 + 2MOL1 C 1864 2.158 3.654 4.863 + 2MOL1 Cl 1865 2.036 3.733 4.965 + 2MOL1 Cl 1866 2.315 3.653 4.944 + 2MOL1 H 1867 2.168 3.712 4.770 + 2MOL1 Cl 1868 4.259 3.716 3.241 + 2MOL1 C 1869 4.338 3.874 3.246 + 2MOL1 Cl 1870 4.452 3.891 3.112 + 2MOL1 Cl 1871 4.218 4.004 3.243 + 2MOL1 H 1872 4.394 3.881 3.340 + 2MOL1 Cl 1873 3.058 1.531 5.158 + 2MOL1 C 1874 3.089 1.574 4.989 + 2MOL1 Cl 1875 2.937 1.615 4.907 + 2MOL1 Cl 1876 3.204 1.708 4.979 + 2MOL1 H 1877 3.133 1.487 4.939 + 2MOL1 Cl 1878 2.466 4.150 5.240 + 2MOL1 C 1879 2.542 3.991 5.234 + 2MOL1 Cl 1880 2.445 3.878 5.137 + 2MOL1 Cl 1881 2.707 4.003 5.170 + 2MOL1 H 1882 2.548 3.952 5.336 + 2MOL1 Cl 1883 0.541 0.718 4.173 + 2MOL1 C 1884 0.674 0.609 4.131 + 2MOL1 Cl 1885 0.796 0.606 4.260 + 2MOL1 Cl 1886 0.613 0.446 4.099 + 2MOL1 H 1887 0.721 0.647 4.040 + 2MOL1 Cl 1888 3.725 1.033 2.042 + 2MOL1 C 1889 3.574 0.940 2.044 + 2MOL1 Cl 1890 3.465 0.997 1.917 + 2MOL1 Cl 1891 3.608 0.767 2.026 + 2MOL1 H 1892 3.526 0.956 2.141 + 2MOL1 Cl 1893 2.794 0.276 2.514 + 2MOL1 C 1894 2.836 0.115 2.574 + 2MOL1 Cl 1895 2.691 0.016 2.593 + 2MOL1 Cl 1896 2.952 0.037 2.465 + 2MOL1 H 1897 2.883 0.126 2.672 + 2MOL1 Cl 1898 2.634 4.447 2.619 + 2MOL1 C 1899 2.718 4.556 2.507 + 2MOL1 Cl 1900 2.738 4.479 2.349 + 2MOL1 Cl 1901 2.630 4.709 2.492 + 2MOL1 H 1902 2.817 4.577 2.548 + 2MOL1 Cl 1903 0.725 1.107 2.254 + 2MOL1 C 1904 0.866 1.004 2.229 + 2MOL1 Cl 1905 0.825 0.868 2.122 + 2MOL1 Cl 1906 1.001 1.097 2.162 + 2MOL1 H 1907 0.897 0.963 2.325 + 2MOL1 Cl 1908 2.393 4.206 3.303 + 2MOL1 C 1909 2.397 4.351 3.200 + 2MOL1 Cl 1910 2.367 4.308 3.031 + 2MOL1 Cl 1911 2.279 4.470 3.256 + 2MOL1 H 1912 2.497 4.395 3.208 + 2MOL1 Cl 1913 4.110 1.764 4.862 + 2MOL1 C 1914 4.233 1.860 4.779 + 2MOL1 Cl 1915 4.368 1.896 4.888 + 2MOL1 Cl 1916 4.291 1.776 4.634 + 2MOL1 H 1917 4.188 1.955 4.748 + 2MOL1 Cl 1918 0.496 0.658 0.294 + 2MOL1 C 1919 0.389 0.534 0.226 + 2MOL1 Cl 1920 0.453 0.372 0.258 + 2MOL1 Cl 1921 0.225 0.550 0.293 + 2MOL1 H 1922 0.384 0.548 0.118 + 2MOL1 Cl 1923 3.820 3.947 5.168 + 2MOL1 C 1924 3.991 3.956 5.214 + 2MOL1 Cl 1925 4.091 3.990 5.072 + 2MOL1 Cl 1926 4.015 4.080 5.338 + 2MOL1 H 1927 4.020 3.860 5.255 + 2MOL1 Cl 1928 2.034 2.566 2.702 + 2MOL1 C 1929 2.011 2.395 2.742 + 2MOL1 Cl 1930 2.163 2.306 2.727 + 2MOL1 Cl 1931 1.945 2.378 2.905 + 2MOL1 H 1932 1.939 2.352 2.671 + 2MOL1 Cl 1933 1.975 4.199 1.483 + 2MOL1 C 1934 2.104 4.164 1.599 + 2MOL1 Cl 1935 2.156 4.312 1.681 + 2MOL1 Cl 1936 2.052 4.042 1.716 + 2MOL1 H 1937 2.190 4.124 1.543 + 2MOL1 Cl 1938 4.233 3.663 1.728 + 2MOL1 C 1939 4.114 3.611 1.847 + 2MOL1 Cl 1940 4.193 3.530 1.984 + 2MOL1 Cl 1941 4.017 3.748 1.904 + 2MOL1 H 1942 4.046 3.539 1.799 + 2MOL1 Cl 1943 2.429 4.624 0.694 + 2MOL1 C 1944 2.591 4.657 0.631 + 2MOL1 Cl 1945 2.593 4.646 0.454 + 2MOL1 Cl 1946 2.648 4.816 0.685 + 2MOL1 H 1947 2.659 4.581 0.671 + 2MOL1 Cl 1948 2.995 2.490 4.711 + 2MOL1 C 1949 2.854 2.384 4.721 + 2MOL1 Cl 1950 2.890 2.241 4.818 + 2MOL1 Cl 1951 2.715 2.472 4.788 + 2MOL1 H 1952 2.828 2.352 4.620 + 2MOL1 Cl 1953 1.382 3.304 2.704 + 2MOL1 C 1954 1.551 3.354 2.693 + 2MOL1 Cl 1955 1.659 3.213 2.693 + 2MOL1 Cl 1956 1.577 3.452 2.547 + 2MOL1 H 1957 1.575 3.416 2.780 + 2MOL1 Cl 1958 0.804 4.092 4.954 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0.495 3.532 + 2MOL1 C 1989 1.675 0.611 3.413 + 2MOL1 Cl 1990 1.689 0.536 3.253 + 2MOL1 Cl 1991 1.569 0.753 3.405 + 2MOL1 H 1992 1.774 0.645 3.444 + 2MOL1 Cl 1993 2.266 4.208 1.340 + 2MOL1 C 1994 2.181 4.229 1.186 + 2MOL1 Cl 1995 2.133 4.398 1.164 + 2MOL1 Cl 1996 2.284 4.175 1.051 + 2MOL1 H 1997 2.091 4.167 1.187 + 2MOL1 Cl 1998 3.498 1.828 4.204 + 2MOL1 C 1999 3.513 1.785 4.376 + 2MOL1 Cl 2000 3.617 1.901 4.460 + 2MOL1 Cl 2001 3.353 1.778 4.452 + 2MOL1 H 2002 3.558 1.686 4.382 + 2MOL1 Cl 2003 2.004 3.806 4.152 + 2MOL1 C 2004 2.167 3.738 4.150 + 2MOL1 Cl 2005 2.233 3.730 4.314 + 2MOL1 Cl 2006 2.166 3.577 4.076 + 2MOL1 H 2007 2.231 3.803 4.090 + 2MOL1 Cl 2008 3.316 0.894 4.949 + 2MOL1 C 2009 3.164 0.985 4.964 + 2MOL1 Cl 2010 3.171 1.133 4.867 + 2MOL1 Cl 2011 3.026 0.885 4.915 + 2MOL1 H 2012 3.151 1.013 5.068 + 2MOL1 Cl 2013 2.968 2.663 2.391 + 2MOL1 C 2014 3.090 2.791 2.407 + 2MOL1 Cl 2015 3.039 2.936 2.319 + 2MOL1 Cl 2016 3.119 2.828 2.578 + 2MOL1 H 2017 3.183 2.755 2.363 + 2MOL1 Cl 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4.500 5.150 + 2MOL1 C 3029 2.830 4.325 5.124 + 2MOL1 Cl 3030 2.685 4.290 5.029 + 2MOL1 Cl 3031 2.974 4.261 5.042 + 2MOL1 H 3032 2.821 4.276 5.221 + 2MOL1 Cl 3033 2.190 4.566 1.592 + 2MOL1 C 3034 2.358 4.518 1.565 + 2MOL1 Cl 3035 2.367 4.376 1.459 + 2MOL1 Cl 3036 2.452 4.652 1.497 + 2MOL1 H 3037 2.402 4.491 1.662 + 2MOL1 Cl 3038 0.949 2.639 5.010 + 2MOL1 C 3039 0.959 2.532 5.151 + 2MOL1 Cl 3040 0.933 2.363 5.102 + 2MOL1 Cl 3041 1.115 2.549 5.232 + 2MOL1 H 3042 0.880 2.560 5.221 + 2MOL1 Cl 3043 1.782 1.116 1.714 + 2MOL1 C 3044 1.688 1.177 1.852 + 2MOL1 Cl 3045 1.518 1.195 1.807 + 2MOL1 Cl 3046 1.705 1.069 1.991 + 2MOL1 H 3047 1.727 1.275 1.880 + 2MOL1 Cl 3048 0.566 3.725 3.683 + 2MOL1 C 3049 0.481 3.573 3.652 + 2MOL1 Cl 3050 0.446 3.555 3.479 + 2MOL1 Cl 3051 0.576 3.435 3.711 + 2MOL1 H 3052 0.386 3.574 3.706 + 2MOL1 Cl 3053 0.291 0.074 3.906 + 2MOL1 C 3054 0.192 0.149 3.779 + 2MOL1 Cl 3055 0.293 0.242 3.667 + 2MOL1 Cl 3056 0.100 0.025 3.692 + 2MOL1 H 3057 0.121 0.217 3.827 + 2MOL1 Cl 3058 4.153 5.126 3.407 + 2MOL1 C 3059 4.275 5.209 3.309 + 2MOL1 Cl 3060 4.395 5.095 3.249 + 2MOL1 Cl 3061 4.199 5.296 3.175 + 2MOL1 H 3062 4.325 5.282 3.373 + 2MOL1 Cl 3063 3.173 4.040 1.685 + 2MOL1 C 3064 3.290 4.017 1.554 + 2MOL1 Cl 3065 3.438 3.942 1.615 + 2MOL1 Cl 3066 3.220 3.919 1.424 + 2MOL1 H 3067 3.315 4.115 1.513 + 2MOL1 Cl 3068 4.533 4.183 3.877 + 2MOL1 C 3069 4.685 4.273 3.865 + 2MOL1 Cl 3070 4.699 4.390 3.997 + 2MOL1 Cl 3071 4.824 4.163 3.865 + 2MOL1 H 3072 4.685 4.328 3.770 + 2MOL1 Cl 3073 0.911 3.792 0.444 + 2MOL1 C 3074 0.952 3.893 0.305 + 2MOL1 Cl 3075 0.848 4.036 0.299 + 2MOL1 Cl 3076 1.123 3.940 0.310 + 2MOL1 H 3077 0.936 3.835 0.213 + 2MOL1 Cl 3078 5.139 2.202 5.005 + 2MOL1 C 3079 5.095 2.342 5.105 + 2MOL1 Cl 3080 5.228 2.384 5.215 + 2MOL1 Cl 3081 5.053 2.481 5.003 + 2MOL1 H 3082 5.008 2.315 5.164 + 2MOL1 Cl 3083 1.136 5.340 2.459 + 2MOL1 C 3084 1.076 5.182 2.512 + 2MOL1 Cl 3085 1.171 5.051 2.440 + 2MOL1 Cl 3086 1.078 5.170 2.688 + 2MOL1 H 3087 0.972 5.172 2.478 + 2MOL1 Cl 3088 1.160 1.309 4.177 + 2MOL1 C 3089 0.983 1.298 4.185 + 2MOL1 Cl 3090 0.908 1.426 4.088 + 2MOL1 Cl 3091 0.928 1.139 4.131 + 2MOL1 H 3092 0.953 1.312 4.289 + 2MOL1 Cl 3093 4.072 2.791 4.149 + 2MOL1 C 3094 3.930 2.697 4.195 + 2MOL1 Cl 3095 3.978 2.535 4.251 + 2MOL1 Cl 3096 3.838 2.781 4.321 + 2MOL1 H 3097 3.866 2.685 4.107 + 2MOL1 Cl 3098 2.319 3.446 5.340 + 2MOL1 C 3099 2.306 3.524 5.181 + 2MOL1 Cl 3100 2.265 3.405 5.057 + 2MOL1 Cl 3101 2.186 3.654 5.185 + 2MOL1 H 3102 2.403 3.568 5.157 + 2MOL1 Cl 3103 1.159 0.577 1.010 + 2MOL1 C 3104 1.317 0.652 0.983 + 2MOL1 Cl 3105 1.306 0.828 0.995 + 2MOL1 Cl 3106 1.436 0.589 1.099 + 2MOL1 H 3107 1.351 0.625 0.883 + 2MOL1 Cl 3108 0.539 3.721 0.640 + 2MOL1 C 3109 0.406 3.658 0.542 + 2MOL1 Cl 3110 0.420 3.482 0.525 + 2MOL1 Cl 3111 0.250 3.702 0.614 + 2MOL1 H 3112 0.412 3.703 0.443 + 2MOL1 Cl 3113 3.270 1.800 3.527 + 2MOL1 C 3114 3.198 1.721 3.386 + 2MOL1 Cl 3115 3.306 1.596 3.322 + 2MOL1 Cl 3116 3.040 1.653 3.427 + 2MOL1 H 3117 3.184 1.797 3.308 + 2MOL1 Cl 3118 2.914 4.657 0.476 + 2MOL1 C 3119 2.864 4.740 0.327 + 2MOL1 Cl 3120 2.748 4.641 0.237 + 2MOL1 Cl 3121 2.795 4.898 0.365 + 2MOL1 H 3122 2.953 4.755 0.265 + 2MOL1 Cl 3123 3.543 3.576 3.414 + 2MOL1 C 3124 3.718 3.599 3.436 + 2MOL1 Cl 3125 3.805 3.554 3.288 + 2MOL1 Cl 3126 3.753 3.767 3.480 + 2MOL1 H 3127 3.752 3.535 3.517 + 2MOL1 Cl 3128 2.904 3.817 0.844 + 2MOL1 C 3129 2.898 3.969 0.933 + 2MOL1 Cl 3130 2.732 4.010 0.977 + 2MOL1 Cl 3131 3.000 3.960 1.078 + 2MOL1 H 3132 2.937 4.049 0.869 + 2MOL1 Cl 3133 4.577 4.451 1.251 + 2MOL1 C 3134 4.462 4.335 1.184 + 2MOL1 Cl 3135 4.547 4.200 1.107 + 2MOL1 Cl 3136 4.353 4.275 1.311 + 2MOL1 H 3137 4.401 4.385 1.109 + 2MOL1 Cl 3138 4.641 2.949 0.353 + 2MOL1 C 3139 4.559 3.071 0.254 + 2MOL1 Cl 3140 4.662 3.214 0.233 + 2MOL1 Cl 3141 4.514 3.004 0.097 + 2MOL1 H 3142 4.468 3.102 0.306 + 2MOL1 Cl 3143 2.937 1.174 2.268 + 2MOL1 C 3144 2.852 1.021 2.242 + 2MOL1 Cl 3145 2.714 1.043 2.133 + 2MOL1 Cl 3146 2.963 0.898 2.178 + 2MOL1 H 3147 2.814 0.986 2.338 + 2MOL1 Cl 3148 3.413 4.455 2.943 + 2MOL1 C 3149 3.447 4.622 2.991 + 2MOL1 Cl 3150 3.307 4.694 3.071 + 2MOL1 Cl 3151 3.589 4.628 3.097 + 2MOL1 H 3152 3.469 4.680 2.901 + 2MOL1 Cl 3153 3.568 3.491 3.969 + 2MOL1 C 3154 3.741 3.505 3.935 + 2MOL1 Cl 3155 3.828 3.363 3.995 + 2MOL1 Cl 3156 3.768 3.527 3.761 + 2MOL1 H 3157 3.779 3.594 3.987 + 2MOL1 Cl 3158 4.074 0.193 0.261 + 2MOL1 C 3159 4.182 0.326 0.214 + 2MOL1 Cl 3160 4.308 0.267 0.104 + 2MOL1 Cl 3161 4.089 0.457 0.139 + 2MOL1 H 3162 4.230 0.365 0.304 + 2MOL1 Cl 3163 3.297 2.994 3.456 + 2MOL1 C 3164 3.240 3.161 3.473 + 2MOL1 Cl 3165 3.357 3.274 3.403 + 2MOL1 Cl 3166 3.081 3.181 3.396 + 2MOL1 H 3167 3.230 3.184 3.579 + 2MOL1 Cl 3168 0.807 2.676 1.920 + 2MOL1 C 3169 0.640 2.623 1.895 + 2MOL1 Cl 3170 0.548 2.745 1.806 + 2MOL1 Cl 3171 0.636 2.467 1.810 + 2MOL1 H 3172 0.593 2.609 1.993 + 2MOL1 Cl 3173 5.032 4.275 3.053 + 2MOL1 C 3174 5.201 4.307 3.011 + 2MOL1 Cl 3175 5.275 4.416 3.130 + 2MOL1 Cl 3176 5.292 4.155 3.001 + 2MOL1 H 3177 5.203 4.355 2.913 + 2MOL1 Cl 3178 2.141 3.507 1.639 + 2MOL1 C 3179 2.310 3.472 1.599 + 2MOL1 Cl 3180 2.419 3.581 1.687 + 2MOL1 Cl 3181 2.350 3.303 1.634 + 2MOL1 H 3182 2.324 3.489 1.492 + 2MOL1 Cl 3183 5.089 1.432 2.600 + 2MOL1 C 3184 5.068 1.374 2.434 + 2MOL1 Cl 3185 5.147 1.216 2.413 + 2MOL1 Cl 3186 4.897 1.364 2.392 + 2MOL1 H 3187 5.116 1.445 2.366 + 2MOL1 Cl 3188 4.180 3.109 3.839 + 2MOL1 C 3189 4.179 3.121 4.016 + 2MOL1 Cl 3190 4.211 2.963 4.089 + 2MOL1 Cl 3191 4.299 3.240 4.071 + 2MOL1 H 3192 4.080 3.155 4.048 + 2MOL1 Cl 3193 1.816 3.613 3.489 + 2MOL1 C 3194 1.644 3.571 3.476 + 2MOL1 Cl 3195 1.622 3.439 3.360 + 2MOL1 Cl 3196 1.579 3.526 3.634 + 2MOL1 H 3197 1.590 3.658 3.440 + 2MOL1 Cl 3198 2.583 3.135 2.530 + 2MOL1 C 3199 2.529 3.251 2.653 + 2MOL1 Cl 3200 2.630 3.241 2.797 + 2MOL1 Cl 3201 2.530 3.415 2.587 + 2MOL1 H 3202 2.426 3.226 2.681 + 2MOL1 Cl 3203 1.792 3.004 0.179 + 2MOL1 C 3204 1.912 2.879 0.140 + 2MOL1 Cl 3205 1.842 2.757 0.032 + 2MOL1 Cl 3206 2.056 2.951 0.068 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1.886 0.570 + 2MOL1 H 3237 1.521 1.789 0.783 + 2MOL1 Cl 3238 0.331 2.858 4.513 + 2MOL1 C 3239 0.236 2.848 4.364 + 2MOL1 Cl 3240 0.326 2.764 4.237 + 2MOL1 Cl 3241 0.081 2.767 4.394 + 2MOL1 H 3242 0.214 2.950 4.330 + 2MOL1 Cl 3243 0.379 1.570 4.886 + 2MOL1 C 3244 0.486 1.599 4.748 + 2MOL1 Cl 3245 0.647 1.531 4.778 + 2MOL1 Cl 3246 0.416 1.532 4.600 + 2MOL1 H 3247 0.496 1.707 4.735 + 2MOL1 Cl 3248 4.874 2.817 0.784 + 2MOL1 C 3249 4.945 2.950 0.691 + 2MOL1 Cl 3250 5.083 3.020 0.777 + 2MOL1 Cl 3251 4.993 2.895 0.530 + 2MOL1 H 3252 4.869 3.028 0.679 + 2MOL1 Cl 3253 2.348 4.353 4.820 + 2MOL1 C 3254 2.226 4.229 4.856 + 2MOL1 Cl 3255 2.280 4.126 4.991 + 2MOL1 Cl 3256 2.070 4.304 4.894 + 2MOL1 H 3257 2.214 4.166 4.768 + 2MOL1 Cl 3258 3.214 3.478 3.368 + 2MOL1 C 3259 3.101 3.446 3.235 + 2MOL1 Cl 3260 3.075 3.593 3.139 + 2MOL1 Cl 3261 3.161 3.314 3.133 + 2MOL1 H 3262 3.005 3.415 3.278 + 2MOL1 Cl 3263 2.870 4.459 0.342 + 2MOL1 C 3264 3.037 4.410 0.375 + 2MOL1 Cl 3265 3.084 4.276 0.269 + 2MOL1 Cl 3266 3.147 4.546 0.355 + 2MOL1 H 3267 3.042 4.375 0.478 + 2MOL1 Cl 3268 3.473 4.608 0.448 + 2MOL1 C 3269 3.403 4.446 0.455 + 2MOL1 Cl 3270 3.513 4.333 0.537 + 2MOL1 Cl 3271 3.246 4.450 0.536 + 2MOL1 H 3272 3.388 4.410 0.352 + 2MOL1 Cl 3273 2.302 3.870 1.071 + 2MOL1 C 3274 2.384 3.728 1.005 + 2MOL1 Cl 3275 2.431 3.617 1.135 + 2MOL1 Cl 3276 2.280 3.645 0.888 + 2MOL1 H 3277 2.474 3.760 0.953 + 2MOL1 Cl 3278 4.011 4.061 3.715 + 2MOL1 C 3279 4.093 3.906 3.744 + 2MOL1 Cl 3280 4.224 3.926 3.860 + 2MOL1 Cl 3281 3.977 3.784 3.800 + 2MOL1 H 3282 4.135 3.871 3.649 + 2MOL1 Cl 3283 5.294 4.639 4.246 + 2MOL1 C 3284 5.215 4.790 4.196 + 2MOL1 Cl 3285 5.091 4.837 4.314 + 2MOL1 Cl 3286 5.335 4.919 4.177 + 2MOL1 H 3287 5.167 4.773 4.100 + 2MOL1 Cl 3288 4.268 0.386 3.677 + 2MOL1 C 3289 4.172 0.304 3.552 + 2MOL1 Cl 3290 4.019 0.246 3.619 + 2MOL1 Cl 3291 4.142 0.413 3.415 + 2MOL1 H 3292 4.229 0.218 3.516 + 2MOL1 Cl 3293 2.339 2.544 3.418 + 2MOL1 C 3294 2.448 2.681 3.445 + 2MOL1 Cl 3295 2.374 2.800 3.553 + 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0.854 + 2MOL1 Cl 3326 0.608 0.808 0.826 + 2MOL1 H 3327 0.808 0.685 0.807 + 2MOL1 Cl 3328 5.198 2.082 3.264 + 2MOL1 C 3329 5.043 2.158 3.225 + 2MOL1 Cl 3330 5.065 2.291 3.110 + 2MOL1 Cl 3331 4.930 2.038 3.160 + 2MOL1 H 3332 5.000 2.198 3.317 + 2MOL1 Cl 3333 2.472 1.170 3.469 + 2MOL1 C 3334 2.526 1.006 3.505 + 2MOL1 Cl 3335 2.690 1.008 3.573 + 2MOL1 Cl 3336 2.414 0.926 3.616 + 2MOL1 H 3337 2.529 0.949 3.412 + 2MOL1 Cl 3338 5.188 0.986 2.393 + 2MOL1 C 3339 5.107 1.009 2.237 + 2MOL1 Cl 3340 5.092 0.855 2.151 + 2MOL1 Cl 3341 4.947 1.082 2.261 + 2MOL1 H 3342 5.167 1.077 2.177 + 2MOL1 Cl 3343 4.082 0.420 4.595 + 2MOL1 C 3344 3.956 0.539 4.559 + 2MOL1 Cl 3345 3.833 0.540 4.686 + 2MOL1 Cl 3346 4.027 0.700 4.539 + 2MOL1 H 3347 3.909 0.510 4.465 + 2MOL1 Cl 3348 5.142 1.041 5.054 + 2MOL1 C 3349 5.104 0.868 5.060 + 2MOL1 Cl 3350 5.232 0.779 5.144 + 2MOL1 Cl 3351 4.947 0.841 5.138 + 2MOL1 H 3352 5.098 0.831 4.957 + 2MOL1 Cl 3353 2.790 0.569 1.621 + 2MOL1 C 3354 2.926 0.519 1.518 + 2MOL1 Cl 3355 3.049 0.646 1.512 + 2MOL1 Cl 3356 2.996 0.368 1.577 + 2MOL1 H 3357 2.888 0.503 1.417 + 2MOL1 Cl 3358 2.121 1.515 3.768 + 2MOL1 C 3359 2.134 1.357 3.848 + 2MOL1 Cl 3360 1.983 1.266 3.830 + 2MOL1 Cl 3361 2.270 1.265 3.782 + 2MOL1 H 3362 2.152 1.374 3.954 + 2MOL1 Cl 3363 3.552 1.476 2.159 + 2MOL1 C 3364 3.499 1.390 2.013 + 2MOL1 Cl 3365 3.630 1.386 1.893 + 2MOL1 Cl 3366 3.446 1.226 2.052 + 2MOL1 H 3367 3.414 1.445 1.970 + 5.5400000 5.5400000 5.5400000 diff --git a/terphenyl_simulations/data/topology_manager/a1f000fff96e5f53be3cf50e48803f9a/system/pmp_tetramer_system.top b/terphenyl_simulations/data/topology_manager/a1f000fff96e5f53be3cf50e48803f9a/system/pmp_tetramer_system.top new file mode 100644 index 0000000..9a7aa12 --- /dev/null +++ b/terphenyl_simulations/data/topology_manager/a1f000fff96e5f53be3cf50e48803f9a/system/pmp_tetramer_system.top @@ -0,0 +1,2575 @@ +[ defaults ] +; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ + 1 2 yes 0.500000 0.833333 + +[ atomtypes ] +;type, bondingtype, 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5 pmp_tetramer.pdb_4 1 pmp_tetramer.pdb C 1 -0.011319999583 12.010780000000 + 6 pmp_tetramer.pdb_5 1 pmp_tetramer.pdb C 1 -0.009859999642 12.010780000000 + 7 pmp_tetramer.pdb_6 1 pmp_tetramer.pdb C 1 -0.133970007300 12.010780000000 + 8 pmp_tetramer.pdb_7 1 pmp_tetramer.pdb C 1 -0.075779996812 12.010780000000 + 9 pmp_tetramer.pdb_8 1 pmp_tetramer.pdb C 1 -0.127039998770 12.010780000000 + 10 pmp_tetramer.pdb_9 1 pmp_tetramer.pdb C 1 0.644599974155 12.010780000000 + 11 pmp_tetramer.pdb_10 1 pmp_tetramer.pdb O 1 -0.540650010109 15.999430000000 + 12 pmp_tetramer.pdb_11 1 pmp_tetramer.pdb C 1 -0.075779996812 12.010780000000 + 13 pmp_tetramer.pdb_12 1 pmp_tetramer.pdb C 1 -0.133970007300 12.010780000000 + 14 pmp_tetramer.pdb_13 1 pmp_tetramer.pdb C 1 -0.140019997954 12.010780000000 + 15 pmp_tetramer.pdb_14 1 pmp_tetramer.pdb C 1 -0.005710000172 12.010780000000 + 16 pmp_tetramer.pdb_15 1 pmp_tetramer.pdb C 1 -0.033739998937 12.010780000000 + 17 pmp_tetramer.pdb_16 1 pmp_tetramer.pdb C 1 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pmp_tetramer.pdb_29 1 pmp_tetramer.pdb H 1 0.140970006585 1.007947000000 + 31 pmp_tetramer.pdb_30 1 pmp_tetramer.pdb H 1 0.155239999294 1.007947000000 + 32 pmp_tetramer.pdb_31 1 pmp_tetramer.pdb H 1 0.155239999294 1.007947000000 + 33 pmp_tetramer.pdb_32 1 pmp_tetramer.pdb H 1 0.140970006585 1.007947000000 + 34 pmp_tetramer.pdb_33 1 pmp_tetramer.pdb H 1 0.141509994864 1.007947000000 + 35 pmp_tetramer.pdb_34 1 pmp_tetramer.pdb H 1 0.136360004544 1.007947000000 + 36 pmp_tetramer.pdb_35 1 pmp_tetramer.pdb H 1 0.136529996991 1.007947000000 + 37 pmp_tetramer.pdb_36 1 pmp_tetramer.pdb H 1 0.090029999614 1.007947000000 + 38 pmp_tetramer.pdb_37 1 pmp_tetramer.pdb H 1 0.046489998698 1.007947000000 + 39 pmp_tetramer.pdb_38 1 pmp_tetramer.pdb H 1 0.046489998698 1.007947000000 + 40 pmp_tetramer.pdb_39 1 pmp_tetramer.pdb H 1 0.046489998698 1.007947000000 + 41 pmp_tetramer.pdb_40 1 pmp_tetramer.pdb H 1 0.304300010204 1.007947000000 + 42 pmp_tetramer.pdb_41 1 pmp_tetramer.pdb H 1 0.136529996991 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H 1 0.136749997735 1.007947000000 + 81 pmp_tetramer.pdb_80 1 pmp_tetramer.pdb H 1 0.087729997933 1.007947000000 + 82 pmp_tetramer.pdb_81 1 pmp_tetramer.pdb H 1 0.045910000801 1.007947000000 + 83 pmp_tetramer.pdb_82 1 pmp_tetramer.pdb H 1 0.045910000801 1.007947000000 + 84 pmp_tetramer.pdb_83 1 pmp_tetramer.pdb H 1 0.045910000801 1.007947000000 + 85 pmp_tetramer.pdb_84 1 pmp_tetramer.pdb H 1 0.310589998960 1.007947000000 + 86 pmp_tetramer.pdb_85 1 pmp_tetramer.pdb H 1 0.136749997735 1.007947000000 + 87 pmp_tetramer.pdb_86 1 pmp_tetramer.pdb H 1 0.136490002275 1.007947000000 + 88 pmp_tetramer.pdb_87 1 pmp_tetramer.pdb H 1 0.142429992557 1.007947000000 + 89 pmp_tetramer.pdb_88 1 pmp_tetramer.pdb C 1 0.111830003560 12.010780000000 + 90 pmp_tetramer.pdb_89 1 pmp_tetramer.pdb O 1 -0.325780004263 15.999430000000 + 91 pmp_tetramer.pdb_90 1 pmp_tetramer.pdb C 1 0.123479999602 12.010780000000 + 92 pmp_tetramer.pdb_91 1 pmp_tetramer.pdb C 1 -0.190280005336 12.010780000000 + 93 pmp_tetramer.pdb_92 1 pmp_tetramer.pdb C 1 -0.010329999961 12.010780000000 + 94 pmp_tetramer.pdb_93 1 pmp_tetramer.pdb C 1 -0.013020000421 12.010780000000 + 95 pmp_tetramer.pdb_94 1 pmp_tetramer.pdb C 1 -0.130239993334 12.010780000000 + 96 pmp_tetramer.pdb_95 1 pmp_tetramer.pdb C 1 -0.090649999678 12.010780000000 + 97 pmp_tetramer.pdb_96 1 pmp_tetramer.pdb C 1 -0.141629993916 12.010780000000 + 98 pmp_tetramer.pdb_97 1 pmp_tetramer.pdb C 1 0.675809979439 12.010780000000 + 99 pmp_tetramer.pdb_98 1 pmp_tetramer.pdb O 1 -0.606400012970 15.999430000000 + 100 pmp_tetramer.pdb_99 1 pmp_tetramer.pdb C 1 -0.090649999678 12.010780000000 + 101 pmp_tetramer.pdb_100 1 pmp_tetramer.pdb C 1 -0.130239993334 12.010780000000 + 102 pmp_tetramer.pdb_101 1 pmp_tetramer.pdb C 1 -0.140750005841 12.010780000000 + 103 pmp_tetramer.pdb_102 1 pmp_tetramer.pdb C 1 -0.004739999771 12.010780000000 + 104 pmp_tetramer.pdb_103 1 pmp_tetramer.pdb C 1 -0.035069998354 12.010780000000 + 105 pmp_tetramer.pdb_104 1 pmp_tetramer.pdb C 1 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1.007947000000 + 118 pmp_tetramer.pdb_117 1 pmp_tetramer.pdb H 1 0.140760004520 1.007947000000 + 119 pmp_tetramer.pdb_118 1 pmp_tetramer.pdb H 1 0.148359999061 1.007947000000 + 120 pmp_tetramer.pdb_119 1 pmp_tetramer.pdb H 1 0.148359999061 1.007947000000 + 121 pmp_tetramer.pdb_120 1 pmp_tetramer.pdb H 1 0.140760004520 1.007947000000 + 122 pmp_tetramer.pdb_121 1 pmp_tetramer.pdb H 1 0.139579996467 1.007947000000 + 123 pmp_tetramer.pdb_122 1 pmp_tetramer.pdb H 1 0.138490006328 1.007947000000 + 124 pmp_tetramer.pdb_123 1 pmp_tetramer.pdb H 1 0.136340007186 1.007947000000 + 125 pmp_tetramer.pdb_124 1 pmp_tetramer.pdb H 1 0.085610002279 1.007947000000 + 126 pmp_tetramer.pdb_125 1 pmp_tetramer.pdb H 1 0.046689998358 1.007947000000 + 127 pmp_tetramer.pdb_126 1 pmp_tetramer.pdb H 1 0.046689998358 1.007947000000 + 128 pmp_tetramer.pdb_127 1 pmp_tetramer.pdb H 1 0.046689998358 1.007947000000 + 129 pmp_tetramer.pdb_128 1 pmp_tetramer.pdb H 1 0.311540007591 1.007947000000 + 130 pmp_tetramer.pdb_129 1 pmp_tetramer.pdb H 1 0.136340007186 1.007947000000 + 131 pmp_tetramer.pdb_130 1 pmp_tetramer.pdb H 1 0.138490006328 1.007947000000 + 132 pmp_tetramer.pdb_131 1 pmp_tetramer.pdb H 1 0.153699994087 1.007947000000 + 133 pmp_tetramer.pdb_132 1 pmp_tetramer.pdb C 1 0.112750001252 12.010780000000 + 134 pmp_tetramer.pdb_133 1 pmp_tetramer.pdb O 1 -0.324809998274 15.999430000000 + 135 pmp_tetramer.pdb_134 1 pmp_tetramer.pdb C 1 0.126259997487 12.010780000000 + 136 pmp_tetramer.pdb_135 1 pmp_tetramer.pdb C 1 -0.135920003057 12.010780000000 + 137 pmp_tetramer.pdb_136 1 pmp_tetramer.pdb C 1 -0.012140000239 12.010780000000 + 138 pmp_tetramer.pdb_137 1 pmp_tetramer.pdb C 1 -0.014320000075 12.010780000000 + 139 pmp_tetramer.pdb_138 1 pmp_tetramer.pdb C 1 -0.129460006952 12.010780000000 + 140 pmp_tetramer.pdb_139 1 pmp_tetramer.pdb C 1 -0.092440001667 12.010780000000 + 141 pmp_tetramer.pdb_140 1 pmp_tetramer.pdb C 1 -0.142739996314 12.010780000000 + 142 pmp_tetramer.pdb_141 1 pmp_tetramer.pdb C 1 0.675589978695 12.010780000000 + 143 pmp_tetramer.pdb_142 1 pmp_tetramer.pdb O 1 -0.612659990788 15.999430000000 + 144 pmp_tetramer.pdb_143 1 pmp_tetramer.pdb C 1 -0.092440001667 12.010780000000 + 145 pmp_tetramer.pdb_144 1 pmp_tetramer.pdb C 1 -0.129460006952 12.010780000000 + 146 pmp_tetramer.pdb_145 1 pmp_tetramer.pdb C 1 -0.141819998622 12.010780000000 + 147 pmp_tetramer.pdb_146 1 pmp_tetramer.pdb C 1 -0.004040000029 12.010780000000 + 148 pmp_tetramer.pdb_147 1 pmp_tetramer.pdb C 1 -0.030939999968 12.010780000000 + 149 pmp_tetramer.pdb_148 1 pmp_tetramer.pdb C 1 -0.117190003395 12.010780000000 + 150 pmp_tetramer.pdb_149 1 pmp_tetramer.pdb C 1 -0.117669999599 12.010780000000 + 151 pmp_tetramer.pdb_150 1 pmp_tetramer.pdb C 1 -0.099150002003 12.010780000000 + 152 pmp_tetramer.pdb_151 1 pmp_tetramer.pdb C 1 0.163220003247 12.010780000000 + 153 pmp_tetramer.pdb_152 1 pmp_tetramer.pdb C 1 -0.112460002303 12.010780000000 + 154 pmp_tetramer.pdb_153 1 pmp_tetramer.pdb N 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2 + 135 136 157 134 4 180.000000000000 1.534133333333 2 + 62 61 63 80 4 180.000000000000 1.534133333333 2 + 106 105 107 124 4 180.000000000000 1.534133333333 2 + 140 139 141 163 4 180.000000000000 1.534133333333 2 + 25 15 44 3 4 180.000000000000 1.534133333333 2 + 56 53 57 76 4 180.000000000000 1.534133333333 2 + 58 49 59 78 4 180.000000000000 1.534133333333 2 + 103 104 113 102 4 180.000000000000 1.534133333333 2 + 98 97 99 66 4 180.000000000000 1.534133333333 2 + 94 95 101 93 4 180.000000000000 1.534133333333 2 + 141 140 142 144 4 180.000000000000 1.534133333333 2 + 112 104 111 131 4 180.000000000000 1.534133333333 2 + 111 130 107 112 4 180.000000000000 1.534133333333 2 + 148 156 147 149 4 180.000000000000 1.534133333333 2 + 62 63 80 61 4 180.000000000000 1.534133333333 2 + 22 20 41 54 4 180.000000000000 1.394666666667 2 + 145 165 138 144 4 180.000000000000 1.534133333333 2 + 5 6 14 4 4 180.000000000000 1.534133333333 2 + +[ settles ] +;i funct dOH dHH + + +[ exclusions ] +;ai aj + +[ moleculetype ] +MOL1 3 + +[ atoms ] +;index, atom type, resnum, resname, name, cgnr, charge, mass + 1 MOL1_0 2 MOL1 Cl 1 -0.113980001211 35.453200000000 + 2 MOL1_1 2 MOL1 C 1 0.223370002210 12.010780000000 + 3 MOL1_2 2 MOL1 Cl 1 -0.113980001211 35.453200000000 + 4 MOL1_3 2 MOL1 Cl 1 -0.113980001211 35.453200000000 + 5 MOL1_4 2 MOL1 H 1 0.118570001423 1.007947000000 + +[ pairs ] +;ai aj funct + +[ bonds ] +;ai aj funct r k + 1 2 1 0.179147538137 144269.526418976020 + 2 3 1 0.179147538137 144269.526418976020 + 2 4 1 0.179147538137 144269.526418976020 + 2 5 1 0.109389949263 309655.084322414012 + +[ angles ] +;ai aj ak funct theta k + 1 2 5 1 116.547586263400 445.222086509286 + 3 2 4 1 116.547586263400 445.222086509286 + 1 2 3 1 116.547586263400 445.222086509286 + 3 2 5 1 116.547586263400 445.222086509286 + 1 2 4 1 116.547586263400 445.222086509286 + 4 2 5 1 116.547586263400 445.222086509286 + +[ dihedrals ] +;ai aj ak al funct phi k + +[ settles ] +;i funct dOH dHH + + +[ exclusions ] +;ai aj + + +[ system ] +;name +FOO + +[ molecules ] +;name number +pmp_tetramer.pdb 1 +MOL1 634 + diff --git a/terphenyl_simulations/data/topology_manager/a1f000fff96e5f53be3cf50e48803f9a/system/pmp_tetramer_system_hmr.top b/terphenyl_simulations/data/topology_manager/a1f000fff96e5f53be3cf50e48803f9a/system/pmp_tetramer_system_hmr.top new file mode 100644 index 0000000..9f9ab4b --- /dev/null +++ b/terphenyl_simulations/data/topology_manager/a1f000fff96e5f53be3cf50e48803f9a/system/pmp_tetramer_system_hmr.top @@ -0,0 +1,2575 @@ +; +; File pmp_tetramer_system_hmr.top was generated +; By user: tfobe (1000) +; On host:GLaDOS +; At date:Fri. October 5 12:49:09 2024 +; +; This is a standalone topology file +; +; Created by: +; ParmEd: hmr_topology, VERSION4.2.2 +; Executable: hmr_topology +; Library dir: /home/tfobe/miniforge3/envs/terphenyl/share/gromacs/top +; Command line: +; hmr_topology -t pmp_tetramer_system.top -o pmp_tetramer_system_hmr.top --hmr_ratio 3 +; + +[ defaults ] +; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ +1 2 yes 0.5 0.833333 + +[ atomtypes ] +; name at.num mass charge ptype sigma epsilon +pmp_tetramer.pdb_0 6 12.010780 0.00000000 A 0.33795318 0.45538912 +pmp_tetramer.pdb_1 8 15.999430 0.00000000 A 0.30251065 0.70485815 +pmp_tetramer.pdb_2 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pmp_tetramer.pdb_3 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pmp_tetramer.pdb_4 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pmp_tetramer.pdb_5 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pmp_tetramer.pdb_6 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pmp_tetramer.pdb_7 6 12.010780 0.00000000 A 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+pmp_tetramer.pdb_81 1 1.007947 0.00000000 A 0.26445434 0.066021356 +pmp_tetramer.pdb_82 1 1.007947 0.00000000 A 0.26445434 0.066021356 +pmp_tetramer.pdb_83 1 1.007947 0.00000000 A 0.26445434 0.066021356 +pmp_tetramer.pdb_84 1 1.007947 0.00000000 A 0.11034277 0.058955969 +pmp_tetramer.pdb_85 1 1.007947 0.00000000 A 0.25725815 0.06531786 +pmp_tetramer.pdb_86 1 1.007947 0.00000000 A 0.25725815 0.06531786 +pmp_tetramer.pdb_87 1 1.007947 0.00000000 A 0.25725815 0.06531786 +pmp_tetramer.pdb_88 6 12.010780 0.00000000 A 0.33795318 0.45538912 +pmp_tetramer.pdb_89 8 15.999430 0.00000000 A 0.30251065 0.70485815 +pmp_tetramer.pdb_90 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pmp_tetramer.pdb_91 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pmp_tetramer.pdb_92 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pmp_tetramer.pdb_93 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pmp_tetramer.pdb_94 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pmp_tetramer.pdb_95 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pmp_tetramer.pdb_96 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pmp_tetramer.pdb_97 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pmp_tetramer.pdb_98 8 15.999430 0.00000000 A 0.30398122 0.87950233 +pmp_tetramer.pdb_99 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pmp_tetramer.pdb_100 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pmp_tetramer.pdb_101 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pmp_tetramer.pdb_102 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pmp_tetramer.pdb_103 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pmp_tetramer.pdb_104 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pmp_tetramer.pdb_105 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pmp_tetramer.pdb_106 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pmp_tetramer.pdb_107 6 12.010780 0.00000000 A 0.33795318 0.45538912 +pmp_tetramer.pdb_108 6 12.010780 0.00000000 A 0.33795318 0.45538912 +pmp_tetramer.pdb_109 7 14.006720 0.00000000 A 0.3206876 0.7016213 +pmp_tetramer.pdb_110 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pmp_tetramer.pdb_111 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pmp_tetramer.pdb_112 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pmp_tetramer.pdb_113 1 1.007947 0.00000000 A 0.25832257 0.068656285 +pmp_tetramer.pdb_114 1 1.007947 0.00000000 A 0.25832257 0.068656285 +pmp_tetramer.pdb_115 1 1.007947 0.00000000 A 0.25832257 0.068656285 +pmp_tetramer.pdb_116 1 1.007947 0.00000000 A 0.25725815 0.06531786 +pmp_tetramer.pdb_117 1 1.007947 0.00000000 A 0.25725815 0.06531786 +pmp_tetramer.pdb_118 1 1.007947 0.00000000 A 0.25725815 0.06531786 +pmp_tetramer.pdb_119 1 1.007947 0.00000000 A 0.25725815 0.06531786 +pmp_tetramer.pdb_120 1 1.007947 0.00000000 A 0.25725815 0.06531786 +pmp_tetramer.pdb_121 1 1.007947 0.00000000 A 0.25725815 0.06531786 +pmp_tetramer.pdb_122 1 1.007947 0.00000000 A 0.25725815 0.06531786 +pmp_tetramer.pdb_123 1 1.007947 0.00000000 A 0.25725815 0.06531786 +pmp_tetramer.pdb_124 1 1.007947 0.00000000 A 0.25832257 0.068656285 +pmp_tetramer.pdb_125 1 1.007947 0.00000000 A 0.26445434 0.066021356 +pmp_tetramer.pdb_126 1 1.007947 0.00000000 A 0.26445434 0.066021356 +pmp_tetramer.pdb_127 1 1.007947 0.00000000 A 0.26445434 0.066021356 +pmp_tetramer.pdb_128 1 1.007947 0.00000000 A 0.11034277 0.058955969 +pmp_tetramer.pdb_129 1 1.007947 0.00000000 A 0.25725815 0.06531786 +pmp_tetramer.pdb_130 1 1.007947 0.00000000 A 0.25725815 0.06531786 +pmp_tetramer.pdb_131 1 1.007947 0.00000000 A 0.25725815 0.06531786 +pmp_tetramer.pdb_132 6 12.010780 0.00000000 A 0.33795318 0.45538912 +pmp_tetramer.pdb_133 8 15.999430 0.00000000 A 0.30251065 0.70485815 +pmp_tetramer.pdb_134 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pmp_tetramer.pdb_135 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pmp_tetramer.pdb_136 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pmp_tetramer.pdb_137 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pmp_tetramer.pdb_138 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pmp_tetramer.pdb_139 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pmp_tetramer.pdb_140 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pmp_tetramer.pdb_141 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pmp_tetramer.pdb_142 8 15.999430 0.00000000 A 0.30398122 0.87950233 +pmp_tetramer.pdb_143 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pmp_tetramer.pdb_144 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pmp_tetramer.pdb_145 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pmp_tetramer.pdb_146 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pmp_tetramer.pdb_147 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pmp_tetramer.pdb_148 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pmp_tetramer.pdb_149 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pmp_tetramer.pdb_150 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pmp_tetramer.pdb_151 6 12.010780 0.00000000 A 0.33795318 0.45538912 +pmp_tetramer.pdb_152 6 12.010780 0.00000000 A 0.33795318 0.45538912 +pmp_tetramer.pdb_153 7 14.006720 0.00000000 A 0.3206876 0.7016213 +pmp_tetramer.pdb_154 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pmp_tetramer.pdb_155 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pmp_tetramer.pdb_156 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pmp_tetramer.pdb_157 1 1.007947 0.00000000 A 0.25832257 0.068656285 +pmp_tetramer.pdb_158 1 1.007947 0.00000000 A 0.25832257 0.068656285 +pmp_tetramer.pdb_159 1 1.007947 0.00000000 A 0.25832257 0.068656285 +pmp_tetramer.pdb_160 1 1.007947 0.00000000 A 0.25725815 0.06531786 +pmp_tetramer.pdb_161 1 1.007947 0.00000000 A 0.25725815 0.06531786 +pmp_tetramer.pdb_162 1 1.007947 0.00000000 A 0.25725815 0.06531786 +pmp_tetramer.pdb_163 1 1.007947 0.00000000 A 0.25725815 0.06531786 +pmp_tetramer.pdb_164 1 1.007947 0.00000000 A 0.25725815 0.06531786 +pmp_tetramer.pdb_165 1 1.007947 0.00000000 A 0.25725815 0.06531786 +pmp_tetramer.pdb_166 1 1.007947 0.00000000 A 0.25725815 0.06531786 +pmp_tetramer.pdb_167 1 1.007947 0.00000000 A 0.25725815 0.06531786 +pmp_tetramer.pdb_168 1 1.007947 0.00000000 A 0.25832257 0.068656285 +pmp_tetramer.pdb_169 1 1.007947 0.00000000 A 0.26445434 0.066021356 +pmp_tetramer.pdb_170 1 1.007947 0.00000000 A 0.26445434 0.066021356 +pmp_tetramer.pdb_171 1 1.007947 0.00000000 A 0.26445434 0.066021356 +pmp_tetramer.pdb_172 1 1.007947 0.00000000 A 0.11034277 0.058955969 +pmp_tetramer.pdb_173 1 1.007947 0.00000000 A 0.25725815 0.06531786 +pmp_tetramer.pdb_174 1 1.007947 0.00000000 A 0.25725815 0.06531786 +pmp_tetramer.pdb_175 1 1.007947 0.00000000 A 0.25725815 0.06531786 +pmp_tetramer.pdb_176 6 12.010780 0.00000000 A 0.33795318 0.45538912 +pmp_tetramer.pdb_177 8 15.999430 0.00000000 A 0.30251065 0.70485815 +pmp_tetramer.pdb_178 1 1.007947 0.00000000 A 0.25832257 0.068656285 +pmp_tetramer.pdb_179 1 1.007947 0.00000000 A 0.25832257 0.068656285 +pmp_tetramer.pdb_180 1 1.007947 0.00000000 A 0.25832257 0.068656285 +pmp_tetramer.pdb_181 6 12.010780 0.00000000 A 0.33795318 0.45538912 +pmp_tetramer.pdb_182 6 12.010780 0.00000000 A 0.33795318 0.45538912 +pmp_tetramer.pdb_183 6 12.010780 0.00000000 A 0.33795318 0.45538912 +pmp_tetramer.pdb_184 6 12.010780 0.00000000 A 0.33795318 0.45538912 +pmp_tetramer.pdb_185 8 15.999430 0.00000000 A 0.30251065 0.70485815 +pmp_tetramer.pdb_186 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pmp_tetramer.pdb_187 8 15.999430 0.00000000 A 0.30398122 0.87950233 +pmp_tetramer.pdb_188 1 1.007947 0.00000000 A 0.26445434 0.066021356 +pmp_tetramer.pdb_189 1 1.007947 0.00000000 A 0.26445434 0.066021356 +pmp_tetramer.pdb_190 1 1.007947 0.00000000 A 0.26445434 0.066021356 +pmp_tetramer.pdb_191 1 1.007947 0.00000000 A 0.26445434 0.066021356 +pmp_tetramer.pdb_192 1 1.007947 0.00000000 A 0.26445434 0.066021356 +pmp_tetramer.pdb_193 1 1.007947 0.00000000 A 0.26445434 0.066021356 +pmp_tetramer.pdb_194 1 1.007947 0.00000000 A 0.26445434 0.066021356 +pmp_tetramer.pdb_195 1 1.007947 0.00000000 A 0.26445434 0.066021356 +pmp_tetramer.pdb_196 1 1.007947 0.00000000 A 0.26445434 0.066021356 +MOL1_0 17 35.453200 0.00000000 A 0.33075278 1.1112708 +MOL1_1 6 12.010780 0.00000000 A 0.33795318 0.45538912 +MOL1_2 17 35.453200 0.00000000 A 0.33075278 1.1112708 +MOL1_3 17 35.453200 0.00000000 A 0.33075278 1.1112708 +MOL1_4 1 1.007947 0.00000000 A 0.21149936 0.0656888 + + +[ moleculetype ] +; Name nrexcl +pmp_tetramer.pdb 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 pmp_tetramer.pdb rtp pmp_tetramer.pdb q -0.0 + 1 pmp_tetramer.pdb_0 1 pmp_tetramer.pdb C 1 0.11006000 5.963098 ; qtot 0.110060 + 2 pmp_tetramer.pdb_1 1 pmp_tetramer.pdb O 2 -0.32183999 15.999430 ; qtot -0.211780 + 3 pmp_tetramer.pdb_2 1 pmp_tetramer.pdb C 3 0.12271000 12.010780 ; qtot -0.089070 + 4 pmp_tetramer.pdb_3 1 pmp_tetramer.pdb C 4 -0.13787000 9.994886 ; qtot -0.226940 + 5 pmp_tetramer.pdb_4 1 pmp_tetramer.pdb C 5 -0.01132000 12.010780 ; qtot -0.238260 + 6 pmp_tetramer.pdb_5 1 pmp_tetramer.pdb C 6 -0.00986000 12.010780 ; qtot -0.248120 + 7 pmp_tetramer.pdb_6 1 pmp_tetramer.pdb C 7 -0.13397001 9.994886 ; qtot -0.382090 + 8 pmp_tetramer.pdb_7 1 pmp_tetramer.pdb C 8 -0.07578000 9.994886 ; qtot -0.457870 + 9 pmp_tetramer.pdb_8 1 pmp_tetramer.pdb C 9 -0.12704000 12.010780 ; qtot -0.584910 + 10 pmp_tetramer.pdb_9 1 pmp_tetramer.pdb C 10 0.64459997 12.010780 ; qtot 0.059690 + 11 pmp_tetramer.pdb_10 1 pmp_tetramer.pdb O 11 -0.54065001 15.999430 ; qtot -0.480960 + 12 pmp_tetramer.pdb_11 1 pmp_tetramer.pdb C 12 -0.07578000 9.994886 ; qtot -0.556740 + 13 pmp_tetramer.pdb_12 1 pmp_tetramer.pdb C 13 -0.13397001 9.994886 ; qtot -0.690710 + 14 pmp_tetramer.pdb_13 1 pmp_tetramer.pdb C 14 -0.14002000 9.994886 ; qtot -0.830730 + 15 pmp_tetramer.pdb_14 1 pmp_tetramer.pdb C 15 -0.00571000 12.010780 ; qtot -0.836440 + 16 pmp_tetramer.pdb_15 1 pmp_tetramer.pdb C 16 -0.03374000 12.010780 ; qtot -0.870180 + 17 pmp_tetramer.pdb_16 1 pmp_tetramer.pdb C 17 -0.11961000 9.994886 ; qtot -0.989790 + 18 pmp_tetramer.pdb_17 1 pmp_tetramer.pdb C 18 -0.11704000 9.994886 ; qtot -1.106830 + 19 pmp_tetramer.pdb_18 1 pmp_tetramer.pdb C 19 -0.11147000 12.010780 ; qtot -1.218300 + 20 pmp_tetramer.pdb_19 1 pmp_tetramer.pdb C 20 0.14327000 9.994886 ; qtot -1.075030 + 21 pmp_tetramer.pdb_20 1 pmp_tetramer.pdb C 21 -0.10615000 5.963098 ; qtot -1.181180 + 22 pmp_tetramer.pdb_21 1 pmp_tetramer.pdb N 22 -0.56173003 11.990826 ; qtot -1.742910 + 23 pmp_tetramer.pdb_22 1 pmp_tetramer.pdb C 23 -0.11704000 9.994886 ; qtot -1.859950 + 24 pmp_tetramer.pdb_23 1 pmp_tetramer.pdb C 24 -0.11961000 9.994886 ; qtot -1.979560 + 25 pmp_tetramer.pdb_24 1 pmp_tetramer.pdb C 25 -0.19361000 9.994886 ; qtot -2.173170 + 26 pmp_tetramer.pdb_25 1 pmp_tetramer.pdb H 26 0.04528000 3.023841 ; qtot -2.127890 + 27 pmp_tetramer.pdb_26 1 pmp_tetramer.pdb H 27 0.04528000 3.023841 ; qtot -2.082610 + 28 pmp_tetramer.pdb_27 1 pmp_tetramer.pdb H 28 0.04528000 3.023841 ; qtot -2.037330 + 29 pmp_tetramer.pdb_28 1 pmp_tetramer.pdb H 29 0.15504999 3.023841 ; qtot -1.882280 + 30 pmp_tetramer.pdb_29 1 pmp_tetramer.pdb H 30 0.14097001 3.023841 ; qtot -1.741310 + 31 pmp_tetramer.pdb_30 1 pmp_tetramer.pdb H 31 0.15524000 3.023841 ; qtot -1.586070 + 32 pmp_tetramer.pdb_31 1 pmp_tetramer.pdb H 32 0.15524000 3.023841 ; qtot -1.430830 + 33 pmp_tetramer.pdb_32 1 pmp_tetramer.pdb H 33 0.14097001 3.023841 ; qtot -1.289860 + 34 pmp_tetramer.pdb_33 1 pmp_tetramer.pdb H 34 0.14150999 3.023841 ; qtot -1.148350 + 35 pmp_tetramer.pdb_34 1 pmp_tetramer.pdb H 35 0.13636000 3.023841 ; qtot -1.011990 + 36 pmp_tetramer.pdb_35 1 pmp_tetramer.pdb H 36 0.13653000 3.023841 ; qtot -0.875460 + 37 pmp_tetramer.pdb_36 1 pmp_tetramer.pdb H 37 0.09003000 3.023841 ; qtot -0.785430 + 38 pmp_tetramer.pdb_37 1 pmp_tetramer.pdb H 38 0.04649000 3.023841 ; qtot -0.738940 + 39 pmp_tetramer.pdb_38 1 pmp_tetramer.pdb H 39 0.04649000 3.023841 ; qtot -0.692450 + 40 pmp_tetramer.pdb_39 1 pmp_tetramer.pdb H 40 0.04649000 3.023841 ; qtot -0.645960 + 41 pmp_tetramer.pdb_40 1 pmp_tetramer.pdb H 41 0.30430001 3.023841 ; qtot -0.341660 + 42 pmp_tetramer.pdb_41 1 pmp_tetramer.pdb H 42 0.13653000 3.023841 ; qtot -0.205130 + 43 pmp_tetramer.pdb_42 1 pmp_tetramer.pdb H 43 0.13636000 3.023841 ; qtot -0.068770 + 44 pmp_tetramer.pdb_43 1 pmp_tetramer.pdb H 44 0.14436001 3.023841 ; qtot 0.075590 + 45 pmp_tetramer.pdb_44 1 pmp_tetramer.pdb C 45 0.11357000 5.963098 ; qtot 0.189160 + 46 pmp_tetramer.pdb_45 1 pmp_tetramer.pdb O 46 -0.32638001 15.999430 ; qtot -0.137220 + 47 pmp_tetramer.pdb_46 1 pmp_tetramer.pdb C 47 0.12680000 12.010780 ; qtot -0.010420 + 48 pmp_tetramer.pdb_47 1 pmp_tetramer.pdb C 48 -0.13695000 9.994886 ; qtot -0.147370 + 49 pmp_tetramer.pdb_48 1 pmp_tetramer.pdb C 49 -0.01306000 12.010780 ; qtot -0.160430 + 50 pmp_tetramer.pdb_49 1 pmp_tetramer.pdb C 50 -0.01281000 12.010780 ; qtot -0.173240 + 51 pmp_tetramer.pdb_50 1 pmp_tetramer.pdb C 51 -0.12967999 9.994886 ; qtot -0.302920 + 52 pmp_tetramer.pdb_51 1 pmp_tetramer.pdb C 52 -0.08960000 9.994886 ; qtot -0.392520 + 53 pmp_tetramer.pdb_52 1 pmp_tetramer.pdb C 53 -0.14410000 12.010780 ; qtot -0.536620 + 54 pmp_tetramer.pdb_53 1 pmp_tetramer.pdb C 54 0.67316002 12.010780 ; qtot 0.136540 + 55 pmp_tetramer.pdb_54 1 pmp_tetramer.pdb O 55 -0.59619999 15.999430 ; qtot -0.459660 + 56 pmp_tetramer.pdb_55 1 pmp_tetramer.pdb C 56 -0.08960000 9.994886 ; qtot -0.549260 + 57 pmp_tetramer.pdb_56 1 pmp_tetramer.pdb C 57 -0.12967999 9.994886 ; qtot -0.678940 + 58 pmp_tetramer.pdb_57 1 pmp_tetramer.pdb C 58 -0.14285000 9.994886 ; qtot -0.821790 + 59 pmp_tetramer.pdb_58 1 pmp_tetramer.pdb C 59 -0.00398000 12.010780 ; qtot -0.825770 + 60 pmp_tetramer.pdb_59 1 pmp_tetramer.pdb C 60 -0.03299000 12.010780 ; qtot -0.858760 + 61 pmp_tetramer.pdb_60 1 pmp_tetramer.pdb C 61 -0.11728000 9.994886 ; qtot -0.976040 + 62 pmp_tetramer.pdb_61 1 pmp_tetramer.pdb C 62 -0.12085000 9.994886 ; qtot -1.096890 + 63 pmp_tetramer.pdb_62 1 pmp_tetramer.pdb C 63 -0.09585000 12.010780 ; qtot -1.192740 + 64 pmp_tetramer.pdb_63 1 pmp_tetramer.pdb C 64 0.15152000 9.994886 ; qtot -1.041220 + 65 pmp_tetramer.pdb_64 1 pmp_tetramer.pdb C 65 -0.11232000 5.963098 ; qtot -1.153540 + 66 pmp_tetramer.pdb_65 1 pmp_tetramer.pdb N 66 -0.57072002 11.990826 ; qtot -1.724260 + 67 pmp_tetramer.pdb_66 1 pmp_tetramer.pdb C 67 -0.12085000 9.994886 ; qtot -1.845110 + 68 pmp_tetramer.pdb_67 1 pmp_tetramer.pdb C 68 -0.11728000 9.994886 ; qtot -1.962390 + 69 pmp_tetramer.pdb_68 1 pmp_tetramer.pdb C 69 -0.19030000 9.994886 ; qtot -2.152690 + 70 pmp_tetramer.pdb_69 1 pmp_tetramer.pdb H 70 0.04577000 3.023841 ; qtot -2.106920 + 71 pmp_tetramer.pdb_70 1 pmp_tetramer.pdb H 71 0.04577000 3.023841 ; qtot -2.061150 + 72 pmp_tetramer.pdb_71 1 pmp_tetramer.pdb H 72 0.04577000 3.023841 ; qtot -2.015380 + 73 pmp_tetramer.pdb_72 1 pmp_tetramer.pdb H 73 0.15567000 3.023841 ; qtot -1.859710 + 74 pmp_tetramer.pdb_73 1 pmp_tetramer.pdb H 74 0.14082000 3.023841 ; qtot -1.718890 + 75 pmp_tetramer.pdb_74 1 pmp_tetramer.pdb H 75 0.14947000 3.023841 ; qtot -1.569420 + 76 pmp_tetramer.pdb_75 1 pmp_tetramer.pdb H 76 0.14947000 3.023841 ; qtot -1.419950 + 77 pmp_tetramer.pdb_76 1 pmp_tetramer.pdb H 77 0.14082000 3.023841 ; qtot -1.279130 + 78 pmp_tetramer.pdb_77 1 pmp_tetramer.pdb H 78 0.13847999 3.023841 ; qtot -1.140650 + 79 pmp_tetramer.pdb_78 1 pmp_tetramer.pdb H 79 0.13649000 3.023841 ; qtot -1.004160 + 80 pmp_tetramer.pdb_79 1 pmp_tetramer.pdb H 80 0.13675000 3.023841 ; qtot -0.867410 + 81 pmp_tetramer.pdb_80 1 pmp_tetramer.pdb H 81 0.08773000 3.023841 ; qtot -0.779680 + 82 pmp_tetramer.pdb_81 1 pmp_tetramer.pdb H 82 0.04591000 3.023841 ; qtot -0.733770 + 83 pmp_tetramer.pdb_82 1 pmp_tetramer.pdb H 83 0.04591000 3.023841 ; qtot -0.687860 + 84 pmp_tetramer.pdb_83 1 pmp_tetramer.pdb H 84 0.04591000 3.023841 ; qtot -0.641950 + 85 pmp_tetramer.pdb_84 1 pmp_tetramer.pdb H 85 0.31059000 3.023841 ; qtot -0.331360 + 86 pmp_tetramer.pdb_85 1 pmp_tetramer.pdb H 86 0.13675000 3.023841 ; qtot -0.194610 + 87 pmp_tetramer.pdb_86 1 pmp_tetramer.pdb H 87 0.13649000 3.023841 ; qtot -0.058120 + 88 pmp_tetramer.pdb_87 1 pmp_tetramer.pdb H 88 0.14242999 3.023841 ; qtot 0.084310 + 89 pmp_tetramer.pdb_88 1 pmp_tetramer.pdb C 89 0.11183000 5.963098 ; qtot 0.196140 + 90 pmp_tetramer.pdb_89 1 pmp_tetramer.pdb O 90 -0.32578000 15.999430 ; qtot -0.129640 + 91 pmp_tetramer.pdb_90 1 pmp_tetramer.pdb C 91 0.12348000 12.010780 ; qtot -0.006160 + 92 pmp_tetramer.pdb_91 1 pmp_tetramer.pdb C 92 -0.19028001 9.994886 ; qtot -0.196440 + 93 pmp_tetramer.pdb_92 1 pmp_tetramer.pdb C 93 -0.01033000 12.010780 ; qtot -0.206770 + 94 pmp_tetramer.pdb_93 1 pmp_tetramer.pdb C 94 -0.01302000 12.010780 ; qtot -0.219790 + 95 pmp_tetramer.pdb_94 1 pmp_tetramer.pdb C 95 -0.13023999 9.994886 ; qtot -0.350030 + 96 pmp_tetramer.pdb_95 1 pmp_tetramer.pdb C 96 -0.09065000 9.994886 ; qtot -0.440680 + 97 pmp_tetramer.pdb_96 1 pmp_tetramer.pdb C 97 -0.14162999 12.010780 ; qtot -0.582310 + 98 pmp_tetramer.pdb_97 1 pmp_tetramer.pdb C 98 0.67580998 12.010780 ; qtot 0.093500 + 99 pmp_tetramer.pdb_98 1 pmp_tetramer.pdb O 99 -0.60640001 15.999430 ; qtot -0.512900 + 100 pmp_tetramer.pdb_99 1 pmp_tetramer.pdb C 100 -0.09065000 9.994886 ; qtot -0.603550 + 101 pmp_tetramer.pdb_100 1 pmp_tetramer.pdb C 101 -0.13023999 9.994886 ; qtot -0.733790 + 102 pmp_tetramer.pdb_101 1 pmp_tetramer.pdb C 102 -0.14075001 9.994886 ; qtot -0.874540 + 103 pmp_tetramer.pdb_102 1 pmp_tetramer.pdb C 103 -0.00474000 12.010780 ; qtot -0.879280 + 104 pmp_tetramer.pdb_103 1 pmp_tetramer.pdb C 104 -0.03507000 12.010780 ; qtot -0.914350 + 105 pmp_tetramer.pdb_104 1 pmp_tetramer.pdb C 105 -0.11621000 9.994886 ; qtot -1.030560 + 106 pmp_tetramer.pdb_105 1 pmp_tetramer.pdb C 106 -0.12198000 9.994886 ; qtot -1.152540 + 107 pmp_tetramer.pdb_106 1 pmp_tetramer.pdb C 107 -0.09400000 12.010780 ; qtot -1.246540 + 108 pmp_tetramer.pdb_107 1 pmp_tetramer.pdb C 108 0.15207000 9.994886 ; qtot -1.094470 + 109 pmp_tetramer.pdb_108 1 pmp_tetramer.pdb C 109 -0.11207000 5.963098 ; qtot -1.206540 + 110 pmp_tetramer.pdb_109 1 pmp_tetramer.pdb N 110 -0.56889999 11.990826 ; qtot -1.775440 + 111 pmp_tetramer.pdb_110 1 pmp_tetramer.pdb C 111 -0.12198000 9.994886 ; qtot -1.897420 + 112 pmp_tetramer.pdb_111 1 pmp_tetramer.pdb C 112 -0.11621000 9.994886 ; qtot -2.013630 + 113 pmp_tetramer.pdb_112 1 pmp_tetramer.pdb C 113 -0.13899000 9.994886 ; qtot -2.152620 + 114 pmp_tetramer.pdb_113 1 pmp_tetramer.pdb H 114 0.04608000 3.023841 ; qtot -2.106540 + 115 pmp_tetramer.pdb_114 1 pmp_tetramer.pdb H 115 0.04608000 3.023841 ; qtot -2.060460 + 116 pmp_tetramer.pdb_115 1 pmp_tetramer.pdb H 116 0.04608000 3.023841 ; qtot -2.014380 + 117 pmp_tetramer.pdb_116 1 pmp_tetramer.pdb H 117 0.14371000 3.023841 ; qtot -1.870670 + 118 pmp_tetramer.pdb_117 1 pmp_tetramer.pdb H 118 0.14076000 3.023841 ; qtot -1.729910 + 119 pmp_tetramer.pdb_118 1 pmp_tetramer.pdb H 119 0.14836000 3.023841 ; qtot -1.581550 + 120 pmp_tetramer.pdb_119 1 pmp_tetramer.pdb H 120 0.14836000 3.023841 ; qtot -1.433190 + 121 pmp_tetramer.pdb_120 1 pmp_tetramer.pdb H 121 0.14076000 3.023841 ; qtot -1.292430 + 122 pmp_tetramer.pdb_121 1 pmp_tetramer.pdb H 122 0.13958000 3.023841 ; qtot -1.152850 + 123 pmp_tetramer.pdb_122 1 pmp_tetramer.pdb H 123 0.13849001 3.023841 ; qtot -1.014360 + 124 pmp_tetramer.pdb_123 1 pmp_tetramer.pdb H 124 0.13634001 3.023841 ; qtot -0.878020 + 125 pmp_tetramer.pdb_124 1 pmp_tetramer.pdb H 125 0.08561000 3.023841 ; qtot -0.792410 + 126 pmp_tetramer.pdb_125 1 pmp_tetramer.pdb H 126 0.04669000 3.023841 ; qtot -0.745720 + 127 pmp_tetramer.pdb_126 1 pmp_tetramer.pdb H 127 0.04669000 3.023841 ; qtot -0.699030 + 128 pmp_tetramer.pdb_127 1 pmp_tetramer.pdb H 128 0.04669000 3.023841 ; qtot -0.652340 + 129 pmp_tetramer.pdb_128 1 pmp_tetramer.pdb H 129 0.31154001 3.023841 ; qtot -0.340800 + 130 pmp_tetramer.pdb_129 1 pmp_tetramer.pdb H 130 0.13634001 3.023841 ; qtot -0.204460 + 131 pmp_tetramer.pdb_130 1 pmp_tetramer.pdb H 131 0.13849001 3.023841 ; qtot -0.065970 + 132 pmp_tetramer.pdb_131 1 pmp_tetramer.pdb H 132 0.15369999 3.023841 ; qtot 0.087730 + 133 pmp_tetramer.pdb_132 1 pmp_tetramer.pdb C 133 0.11275000 5.963098 ; qtot 0.200480 + 134 pmp_tetramer.pdb_133 1 pmp_tetramer.pdb O 134 -0.32481000 15.999430 ; qtot -0.124330 + 135 pmp_tetramer.pdb_134 1 pmp_tetramer.pdb C 135 0.12626000 12.010780 ; qtot 0.001930 + 136 pmp_tetramer.pdb_135 1 pmp_tetramer.pdb C 136 -0.13592000 9.994886 ; qtot -0.133990 + 137 pmp_tetramer.pdb_136 1 pmp_tetramer.pdb C 137 -0.01214000 12.010780 ; qtot -0.146130 + 138 pmp_tetramer.pdb_137 1 pmp_tetramer.pdb C 138 -0.01432000 12.010780 ; qtot -0.160450 + 139 pmp_tetramer.pdb_138 1 pmp_tetramer.pdb C 139 -0.12946001 9.994886 ; qtot -0.289910 + 140 pmp_tetramer.pdb_139 1 pmp_tetramer.pdb C 140 -0.09244000 9.994886 ; qtot -0.382350 + 141 pmp_tetramer.pdb_140 1 pmp_tetramer.pdb C 141 -0.14274000 12.010780 ; qtot -0.525090 + 142 pmp_tetramer.pdb_141 1 pmp_tetramer.pdb C 142 0.67558998 12.010780 ; qtot 0.150500 + 143 pmp_tetramer.pdb_142 1 pmp_tetramer.pdb O 143 -0.61265999 15.999430 ; qtot -0.462160 + 144 pmp_tetramer.pdb_143 1 pmp_tetramer.pdb C 144 -0.09244000 9.994886 ; qtot -0.554600 + 145 pmp_tetramer.pdb_144 1 pmp_tetramer.pdb C 145 -0.12946001 9.994886 ; qtot -0.684060 + 146 pmp_tetramer.pdb_145 1 pmp_tetramer.pdb C 146 -0.14182000 9.994886 ; qtot -0.825880 + 147 pmp_tetramer.pdb_146 1 pmp_tetramer.pdb C 147 -0.00404000 12.010780 ; qtot -0.829920 + 148 pmp_tetramer.pdb_147 1 pmp_tetramer.pdb C 148 -0.03094000 12.010780 ; qtot -0.860860 + 149 pmp_tetramer.pdb_148 1 pmp_tetramer.pdb C 149 -0.11719000 9.994886 ; qtot -0.978050 + 150 pmp_tetramer.pdb_149 1 pmp_tetramer.pdb C 150 -0.11767000 9.994886 ; qtot -1.095720 + 151 pmp_tetramer.pdb_150 1 pmp_tetramer.pdb C 151 -0.09915000 12.010780 ; qtot -1.194870 + 152 pmp_tetramer.pdb_151 1 pmp_tetramer.pdb C 152 0.16322000 9.994886 ; qtot -1.031650 + 153 pmp_tetramer.pdb_152 1 pmp_tetramer.pdb C 153 -0.11246000 5.963098 ; qtot -1.144110 + 154 pmp_tetramer.pdb_153 1 pmp_tetramer.pdb N 154 -0.56318003 11.990826 ; qtot -1.707290 + 155 pmp_tetramer.pdb_154 1 pmp_tetramer.pdb C 155 -0.11767000 9.994886 ; qtot -1.824960 + 156 pmp_tetramer.pdb_155 1 pmp_tetramer.pdb C 156 -0.11719000 9.994886 ; qtot -1.942150 + 157 pmp_tetramer.pdb_156 1 pmp_tetramer.pdb C 157 -0.18939000 9.994886 ; qtot -2.131540 + 158 pmp_tetramer.pdb_157 1 pmp_tetramer.pdb H 158 0.04573000 3.023841 ; qtot -2.085810 + 159 pmp_tetramer.pdb_158 1 pmp_tetramer.pdb H 159 0.04573000 3.023841 ; qtot -2.040080 + 160 pmp_tetramer.pdb_159 1 pmp_tetramer.pdb H 160 0.04573000 3.023841 ; qtot -1.994350 + 161 pmp_tetramer.pdb_160 1 pmp_tetramer.pdb H 161 0.15564001 3.023841 ; qtot -1.838710 + 162 pmp_tetramer.pdb_161 1 pmp_tetramer.pdb H 162 0.14332999 3.023841 ; qtot -1.695380 + 163 pmp_tetramer.pdb_162 1 pmp_tetramer.pdb H 163 0.14962000 3.023841 ; qtot -1.545760 + 164 pmp_tetramer.pdb_163 1 pmp_tetramer.pdb H 164 0.14962000 3.023841 ; qtot -1.396140 + 165 pmp_tetramer.pdb_164 1 pmp_tetramer.pdb H 165 0.14332999 3.023841 ; qtot -1.252810 + 166 pmp_tetramer.pdb_165 1 pmp_tetramer.pdb H 166 0.13740000 3.023841 ; qtot -1.115410 + 167 pmp_tetramer.pdb_166 1 pmp_tetramer.pdb H 167 0.13782001 3.023841 ; qtot -0.977590 + 168 pmp_tetramer.pdb_167 1 pmp_tetramer.pdb H 168 0.13743000 3.023841 ; qtot -0.840160 + 169 pmp_tetramer.pdb_168 1 pmp_tetramer.pdb H 169 0.08467000 3.023841 ; qtot -0.755490 + 170 pmp_tetramer.pdb_169 1 pmp_tetramer.pdb H 170 0.04636000 3.023841 ; qtot -0.709130 + 171 pmp_tetramer.pdb_170 1 pmp_tetramer.pdb H 171 0.04636000 3.023841 ; qtot -0.662770 + 172 pmp_tetramer.pdb_171 1 pmp_tetramer.pdb H 172 0.04636000 3.023841 ; qtot -0.616410 + 173 pmp_tetramer.pdb_172 1 pmp_tetramer.pdb H 173 0.33450001 3.023841 ; qtot -0.281910 + 174 pmp_tetramer.pdb_173 1 pmp_tetramer.pdb H 174 0.13743000 3.023841 ; qtot -0.144480 + 175 pmp_tetramer.pdb_174 1 pmp_tetramer.pdb H 175 0.13782001 3.023841 ; qtot -0.006660 + 176 pmp_tetramer.pdb_175 1 pmp_tetramer.pdb H 176 0.14249000 3.023841 ; qtot 0.135830 + 177 pmp_tetramer.pdb_176 1 pmp_tetramer.pdb C 177 0.12673000 5.963098 ; qtot 0.262560 + 178 pmp_tetramer.pdb_177 1 pmp_tetramer.pdb O 178 -0.42886001 15.999430 ; qtot -0.166300 + 179 pmp_tetramer.pdb_178 1 pmp_tetramer.pdb H 179 0.05350000 3.023841 ; qtot -0.112800 + 180 pmp_tetramer.pdb_179 1 pmp_tetramer.pdb H 180 0.05350000 3.023841 ; qtot -0.059300 + 181 pmp_tetramer.pdb_180 1 pmp_tetramer.pdb H 181 0.05350000 3.023841 ; qtot -0.005800 + 182 pmp_tetramer.pdb_181 1 pmp_tetramer.pdb C 182 -0.11426000 5.963098 ; qtot -0.120060 + 183 pmp_tetramer.pdb_182 1 pmp_tetramer.pdb C 183 0.18697999 12.010780 ; qtot 0.066920 + 184 pmp_tetramer.pdb_183 1 pmp_tetramer.pdb C 184 -0.11426000 5.963098 ; qtot -0.047340 + 185 pmp_tetramer.pdb_184 1 pmp_tetramer.pdb C 185 -0.11426000 5.963098 ; qtot -0.161600 + 186 pmp_tetramer.pdb_185 1 pmp_tetramer.pdb O 186 -0.45150000 15.999430 ; qtot -0.613100 + 187 pmp_tetramer.pdb_186 1 pmp_tetramer.pdb C 187 0.75027001 12.010780 ; qtot 0.137170 + 188 pmp_tetramer.pdb_187 1 pmp_tetramer.pdb O 188 -0.60417998 15.999430 ; qtot -0.467010 + 189 pmp_tetramer.pdb_188 1 pmp_tetramer.pdb H 189 0.05189000 3.023841 ; qtot -0.415120 + 190 pmp_tetramer.pdb_189 1 pmp_tetramer.pdb H 190 0.05189000 3.023841 ; qtot -0.363230 + 191 pmp_tetramer.pdb_190 1 pmp_tetramer.pdb H 191 0.05189000 3.023841 ; qtot -0.311340 + 192 pmp_tetramer.pdb_191 1 pmp_tetramer.pdb H 192 0.05189000 3.023841 ; qtot -0.259450 + 193 pmp_tetramer.pdb_192 1 pmp_tetramer.pdb H 193 0.05189000 3.023841 ; qtot -0.207560 + 194 pmp_tetramer.pdb_193 1 pmp_tetramer.pdb H 194 0.05189000 3.023841 ; qtot -0.155670 + 195 pmp_tetramer.pdb_194 1 pmp_tetramer.pdb H 195 0.05189000 3.023841 ; qtot -0.103780 + 196 pmp_tetramer.pdb_195 1 pmp_tetramer.pdb H 196 0.05189000 3.023841 ; qtot -0.051890 + 197 pmp_tetramer.pdb_196 1 pmp_tetramer.pdb H 197 0.05189000 3.023841 ; qtot -0.000000 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 28 1 0.10939 309655.084322 + 1 2 1 0.14259 306888.771877 + 2 3 1 0.13629 356218.264001 + 3 4 1 0.13872 301905.092579 + 4 29 1 0.10854 332422.631675 + 4 5 1 0.13872 301905.092579 + 5 6 1 0.14546 233580.248618 + 6 13 1 0.13872 301905.092579 + 6 7 1 0.13872 301905.092579 + 7 8 1 0.13872 301905.092579 + 8 9 1 0.13872 301905.092579 + 9 10 1 0.14546 233580.248618 + 9 12 1 0.13872 301905.092579 + 10 178 1 0.13457 252005.673257 + 10 11 1 0.12252 487602.327766 + 12 32 1 0.10854 332422.631675 + 13 33 1 0.10854 332422.631675 + 12 13 1 0.13872 301905.092579 + 5 14 1 0.13872 301905.092579 + 14 34 1 0.10854 332422.631675 + 14 15 1 0.13872 301905.092579 + 15 16 1 0.14546 233580.248618 + 16 24 1 0.13872 301905.092579 + 16 17 1 0.13872 301905.092579 + 17 18 1 0.13872 301905.092579 + 18 19 1 0.13872 301905.092579 + 19 23 1 0.13872 301905.092579 + 20 37 1 0.10939 309655.084322 + 19 20 1 0.14986 242452.869388 + 20 21 1 0.15219 221435.259290 + 21 39 1 0.10939 309655.084322 + 21 38 1 0.10939 309655.084322 + 22 54 1 0.13819 412347.817359 + 20 22 1 0.14501 294600.927776 + 23 24 1 0.13872 301905.092579 + 23 42 1 0.10854 332422.631675 + 24 43 1 0.10854 332422.631675 + 3 25 1 0.13872 301905.092579 + 15 25 1 0.13872 301905.092579 + 1 26 1 0.10939 309655.084322 + 1 27 1 0.10939 309655.084322 + 7 30 1 0.10854 332422.631675 + 8 31 1 0.10854 332422.631675 + 17 35 1 0.10854 332422.631675 + 18 36 1 0.10854 332422.631675 + 21 40 1 0.10939 309655.084322 + 22 41 1 0.10195 422704.914414 + 25 44 1 0.10854 332422.631675 + 45 70 1 0.10939 309655.084322 + 46 47 1 0.13629 356218.264001 + 45 46 1 0.14259 306888.771877 + 47 48 1 0.13872 301905.092579 + 48 49 1 0.13872 301905.092579 + 48 73 1 0.10854 332422.631675 + 49 50 1 0.14546 233580.248618 + 50 51 1 0.13872 301905.092579 + 51 74 1 0.10854 332422.631675 + 51 52 1 0.13872 301905.092579 + 52 75 1 0.10854 332422.631675 + 52 53 1 0.13872 301905.092579 + 53 54 1 0.14546 233580.248618 + 54 55 1 0.12252 487602.327766 + 53 56 1 0.13872 301905.092579 + 50 57 1 0.13872 301905.092579 + 56 57 1 0.13872 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2 MOL1_1 1 MOL1 C 2 0.22337000 9.994886 ; qtot 0.109390 + 3 MOL1_2 1 MOL1 Cl 3 -0.11398000 35.453200 ; qtot -0.004590 + 4 MOL1_3 1 MOL1 Cl 4 -0.11398000 35.453200 ; qtot -0.118570 + 5 MOL1_4 1 MOL1 H 5 0.11857000 3.023841 ; qtot -0.000000 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 2 1 0.17915 144269.526419 + 2 3 1 0.17915 144269.526419 + 2 4 1 0.17915 144269.526419 + 2 5 1 0.10939 309655.084322 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 2 5 1 116.5475863 445.222087 + 3 2 4 1 116.5475863 445.222087 + 1 2 3 1 116.5475863 445.222087 + 3 2 5 1 116.5475863 445.222087 + 1 2 4 1 116.5475863 445.222087 + 4 2 5 1 116.5475863 445.222087 + +[ system ] +; Name +FOO + +[ molecules ] +; Compound #mols +pmp_tetramer.pdb 1 +MOL1 634 diff --git a/terphenyl_simulations/data/topology_manager/b048377773655d82860b095894e8b9a6/molecule/pom_trimer_bespoke_openff-2.0.0.offxml b/terphenyl_simulations/data/topology_manager/b048377773655d82860b095894e8b9a6/molecule/pom_trimer_bespoke_openff-2.0.0.offxml new file mode 100644 index 0000000..50ac6b3 --- /dev/null +++ b/terphenyl_simulations/data/topology_manager/b048377773655d82860b095894e8b9a6/molecule/pom_trimer_bespoke_openff-2.0.0.offxml @@ -0,0 +1,407 @@ + + + The Open Force Field Initiative + 2021-08-16 + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + 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-2.696 -1.241 1.632 0.00 0.00 C +HETATM 6 C POP 1 -2.143 -0.631 0.492 0.00 0.00 C +HETATM 7 C POP 1 -1.957 0.836 0.424 0.00 0.00 C +HETATM 8 C POP 1 -0.698 1.449 0.176 0.00 0.00 C +HETATM 9 C POP 1 -0.646 2.857 0.071 0.00 0.00 C +HETATM 10 C POP 1 -1.781 3.659 0.219 0.00 0.00 C +HETATM 11 O POP 1 -1.558 5.001 0.078 0.00 0.00 O +HETATM 12 C POP 1 -2.680 5.864 0.216 0.00 0.00 C +HETATM 13 C POP 1 -3.003 3.057 0.491 0.00 0.00 C +HETATM 14 C POP 1 -3.087 1.664 0.590 0.00 0.00 C +HETATM 15 C POP 1 0.561 0.679 0.044 0.00 0.00 C +HETATM 16 C POP 1 1.357 0.774 -1.108 0.00 0.00 C +HETATM 17 C POP 1 2.532 0.021 -1.243 0.00 0.00 C +HETATM 18 C POP 1 2.944 -0.855 -0.227 0.00 0.00 C +HETATM 19 C POP 1 2.157 -0.943 0.928 0.00 0.00 C +HETATM 20 C POP 1 0.994 -0.179 1.066 0.00 0.00 C +HETATM 21 C POP 1 4.233 -1.650 -0.305 0.00 0.00 C +HETATM 22 N POP 1 4.295 -2.487 -1.493 0.00 0.00 N +HETATM 23 C POP 1 5.445 -0.705 -0.290 0.00 0.00 C +HETATM 24 C POP 1 -1.760 -1.458 -0.577 0.00 0.00 C +HETATM 25 C POP 1 -1.881 -2.847 -0.495 0.00 0.00 C +HETATM 26 H POP 1 -3.243 -3.068 2.622 0.00 0.00 H +HETATM 27 H POP 1 -2.998 -0.633 2.483 0.00 0.00 H +HETATM 28 H POP 1 0.309 3.347 -0.119 0.00 0.00 H +HETATM 29 H POP 1 -2.334 6.890 0.057 0.00 0.00 H +HETATM 30 H POP 1 -3.100 5.806 1.225 0.00 0.00 H +HETATM 31 H POP 1 -3.442 5.651 -0.542 0.00 0.00 H +HETATM 32 H POP 1 -3.912 3.633 0.624 0.00 0.00 H +HETATM 33 H POP 1 -4.061 1.217 0.783 0.00 0.00 H +HETATM 34 H POP 1 1.061 1.435 -1.921 0.00 0.00 H +HETATM 35 H POP 1 3.123 0.138 -2.148 0.00 0.00 H +HETATM 36 H POP 1 2.447 -1.606 1.741 0.00 0.00 H +HETATM 37 H POP 1 0.417 -0.271 1.984 0.00 0.00 H +HETATM 38 H POP 1 4.309 -2.308 0.570 0.00 0.00 H +HETATM 39 H POP 1 4.067 -2.016 -2.350 0.00 0.00 H +HETATM 40 H POP 1 6.384 -1.271 -0.275 0.00 0.00 H +HETATM 41 H POP 1 5.432 -0.053 0.589 0.00 0.00 H +HETATM 42 H POP 1 5.471 -0.073 -1.185 0.00 0.00 H +HETATM 43 H POP 1 -1.327 -1.025 -1.477 0.00 0.00 H +HETATM 44 H POP 1 -1.532 -3.461 -1.322 0.00 0.00 H +HETATM 45 C POP 2 5.277 -3.465 -1.511 0.00 0.00 C +HETATM 46 O POP 2 5.463 -4.222 -0.562 0.00 0.00 O +HETATM 47 C POP 2 6.219 -3.471 -2.673 0.00 0.00 C +HETATM 48 C POP 2 6.150 -2.542 -3.718 0.00 0.00 C +HETATM 49 C POP 2 7.142 -2.511 -4.704 0.00 0.00 C +HETATM 50 C POP 2 8.227 -3.400 -4.676 0.00 0.00 C +HETATM 51 C POP 2 9.265 -3.345 -5.728 0.00 0.00 C +HETATM 52 C POP 2 10.647 -3.165 -5.457 0.00 0.00 C +HETATM 53 C POP 2 11.550 -3.173 -6.543 0.00 0.00 C +HETATM 54 C POP 2 11.123 -3.331 -7.867 0.00 0.00 C +HETATM 55 O POP 2 12.122 -3.321 -8.801 0.00 0.00 O +HETATM 56 C POP 2 11.740 -3.507 -10.159 0.00 0.00 C +HETATM 57 C POP 2 9.767 -3.475 -8.127 0.00 0.00 C +HETATM 58 C POP 2 8.854 -3.485 -7.070 0.00 0.00 C +HETATM 59 C POP 2 11.172 -2.940 -4.091 0.00 0.00 C +HETATM 60 C POP 2 12.145 -3.785 -3.534 0.00 0.00 C +HETATM 61 C POP 2 12.617 -3.586 -2.228 0.00 0.00 C +HETATM 62 C POP 2 12.123 -2.536 -1.439 0.00 0.00 C +HETATM 63 C POP 2 11.161 -1.686 -1.997 0.00 0.00 C +HETATM 64 C POP 2 10.704 -1.877 -3.304 0.00 0.00 C +HETATM 65 C POP 2 12.640 -2.244 -0.044 0.00 0.00 C +HETATM 66 N POP 2 12.513 -3.388 0.845 0.00 0.00 N +HETATM 67 C POP 2 14.112 -1.809 -0.102 0.00 0.00 C +HETATM 68 C POP 2 8.287 -4.329 -3.626 0.00 0.00 C +HETATM 69 C POP 2 7.301 -4.360 -2.633 0.00 0.00 C +HETATM 70 H POP 2 5.363 -1.802 -3.786 0.00 0.00 H +HETATM 71 H POP 2 7.074 -1.759 -5.489 0.00 0.00 H +HETATM 72 H POP 2 12.615 -3.036 -6.360 0.00 0.00 H +HETATM 73 H POP 2 12.650 -3.509 -10.765 0.00 0.00 H +HETATM 74 H POP 2 11.110 -2.681 -10.506 0.00 0.00 H +HETATM 75 H POP 2 11.242 -4.471 -10.305 0.00 0.00 H +HETATM 76 H POP 2 9.381 -3.586 -9.134 0.00 0.00 H +HETATM 77 H POP 2 7.798 -3.619 -7.300 0.00 0.00 H +HETATM 78 H POP 2 12.542 -4.614 -4.115 0.00 0.00 H +HETATM 79 H POP 2 13.381 -4.257 -1.844 0.00 0.00 H +HETATM 80 H POP 2 10.757 -0.857 -1.418 0.00 0.00 H +HETATM 81 H POP 2 9.965 -1.186 -3.703 0.00 0.00 H +HETATM 82 H POP 2 12.063 -1.420 0.393 0.00 0.00 H +HETATM 83 H POP 2 12.841 -4.258 0.465 0.00 0.00 H +HETATM 84 H POP 2 14.480 -1.530 0.892 0.00 0.00 H +HETATM 85 H POP 2 14.247 -0.949 -0.765 0.00 0.00 H +HETATM 86 H POP 2 14.756 -2.621 -0.461 0.00 0.00 H +HETATM 87 H POP 2 9.121 -5.024 -3.555 0.00 0.00 H +HETATM 88 H POP 2 7.406 -5.061 -1.807 0.00 0.00 H +HETATM 89 C POP 3 12.680 -3.141 2.199 0.00 0.00 C +HETATM 90 O POP 3 12.132 -2.200 2.765 0.00 0.00 O +HETATM 91 C POP 3 13.689 -3.971 2.927 0.00 0.00 C +HETATM 92 C POP 3 14.472 -4.945 2.297 0.00 0.00 C +HETATM 93 C POP 3 15.503 -5.583 2.993 0.00 0.00 C +HETATM 94 C POP 3 15.780 -5.269 4.332 0.00 0.00 C +HETATM 95 C POP 3 16.887 -5.943 5.043 0.00 0.00 C +HETATM 96 C POP 3 17.959 -5.245 5.658 0.00 0.00 C +HETATM 97 C POP 3 18.933 -5.994 6.354 0.00 0.00 C +HETATM 98 C POP 3 18.887 -7.390 6.430 0.00 0.00 C +HETATM 99 O POP 3 19.902 -7.961 7.148 0.00 0.00 O +HETATM 100 C POP 3 19.906 -9.380 7.250 0.00 0.00 C +HETATM 101 C POP 3 17.855 -8.069 5.795 0.00 0.00 C +HETATM 102 C POP 3 16.868 -7.352 5.116 0.00 0.00 C +HETATM 103 C POP 3 18.112 -3.774 5.574 0.00 0.00 C +HETATM 104 C POP 3 18.183 -2.982 6.731 0.00 0.00 C +HETATM 105 C POP 3 18.303 -1.588 6.649 0.00 0.00 C +HETATM 106 C POP 3 18.350 -0.944 5.404 0.00 0.00 C +HETATM 107 C POP 3 18.281 -1.732 4.248 0.00 0.00 C +HETATM 108 C POP 3 18.179 -3.123 4.333 0.00 0.00 C +HETATM 109 C POP 3 18.550 0.553 5.262 0.00 0.00 C +HETATM 110 N POP 3 17.536 1.320 5.967 0.00 0.00 N +HETATM 111 C POP 3 19.940 0.954 5.780 0.00 0.00 C +HETATM 112 C POP 3 14.984 -4.298 4.959 0.00 0.00 C +HETATM 113 C POP 3 13.959 -3.649 4.263 0.00 0.00 C +HETATM 114 H POP 3 14.342 -5.212 1.256 0.00 0.00 H +HETATM 115 H POP 3 16.116 -6.313 2.467 0.00 0.00 H +HETATM 116 H POP 3 19.762 -5.480 6.838 0.00 0.00 H +HETATM 117 H POP 3 20.758 -9.666 7.875 0.00 0.00 H +HETATM 118 H POP 3 20.042 -9.844 6.268 0.00 0.00 H +HETATM 119 H POP 3 18.998 -9.748 7.739 0.00 0.00 H +HETATM 120 H POP 3 17.779 -9.151 5.812 0.00 0.00 H +HETATM 121 H POP 3 16.058 -7.907 4.643 0.00 0.00 H +HETATM 122 H POP 3 18.138 -3.450 7.713 0.00 0.00 H +HETATM 123 H POP 3 18.370 -1.018 7.572 0.00 0.00 H +HETATM 124 H POP 3 18.316 -1.269 3.263 0.00 0.00 H +HETATM 125 H POP 3 18.142 -3.699 3.410 0.00 0.00 H +HETATM 126 H POP 3 18.496 0.829 4.202 0.00 0.00 H +HETATM 127 H POP 3 17.344 1.017 6.906 0.00 0.00 H +HETATM 128 H POP 3 20.123 2.024 5.631 0.00 0.00 H +HETATM 129 H POP 3 20.732 0.403 5.264 0.00 0.00 H +HETATM 130 H POP 3 20.037 0.763 6.856 0.00 0.00 H +HETATM 131 H POP 3 15.177 -4.011 5.991 0.00 0.00 H +HETATM 132 H POP 3 13.397 -2.861 4.763 0.00 0.00 H +HETATM 133 C POP 4 17.463 2.672 5.668 0.00 0.00 C +HETATM 134 O POP 4 17.488 3.088 4.514 0.00 0.00 O +HETATM 135 C POP 4 17.519 3.632 6.812 0.00 0.00 C +HETATM 136 C POP 4 17.703 3.226 8.139 0.00 0.00 C +HETATM 137 C POP 4 17.902 4.173 9.148 0.00 0.00 C +HETATM 138 C POP 4 17.928 5.547 8.862 0.00 0.00 C +HETATM 139 C POP 4 18.164 6.532 9.939 0.00 0.00 C +HETATM 140 C POP 4 19.217 7.484 9.905 0.00 0.00 C +HETATM 141 C POP 4 19.312 8.410 10.971 0.00 0.00 C +HETATM 142 C POP 4 18.420 8.401 12.051 0.00 0.00 C +HETATM 143 O POP 4 18.645 9.372 12.985 0.00 0.00 O +HETATM 144 C POP 4 17.758 9.411 14.102 0.00 0.00 C +HETATM 145 C POP 4 17.412 7.445 12.091 0.00 0.00 C +HETATM 146 C POP 4 17.287 6.527 11.046 0.00 0.00 C +HETATM 147 C POP 4 20.229 7.533 8.821 0.00 0.00 C +HETATM 148 C POP 4 20.433 8.694 8.058 0.00 0.00 C +HETATM 149 C POP 4 21.384 8.734 7.025 0.00 0.00 C +HETATM 150 C POP 4 22.165 7.610 6.725 0.00 0.00 C +HETATM 151 C POP 4 21.957 6.444 7.478 0.00 0.00 C +HETATM 152 C POP 4 21.017 6.412 8.516 0.00 0.00 C +HETATM 153 C POP 4 23.285 7.642 5.698 0.00 0.00 C +HETATM 154 N POP 4 22.834 7.956 4.353 0.00 0.00 N +HETATM 155 C POP 4 24.391 8.608 6.141 0.00 0.00 C +HETATM 156 C POP 4 17.733 5.945 7.531 0.00 0.00 C +HETATM 157 C POP 4 17.542 5.001 6.517 0.00 0.00 C +HETATM 158 H POP 4 17.741 2.182 8.427 0.00 0.00 H +HETATM 159 H POP 4 18.071 3.826 10.166 0.00 0.00 H +HETATM 160 H POP 4 20.110 9.149 10.969 0.00 0.00 H +HETATM 161 H POP 4 18.066 10.249 14.738 0.00 0.00 H +HETATM 162 H POP 4 17.841 8.497 14.701 0.00 0.00 H +HETATM 163 H POP 4 16.732 9.589 13.787 0.00 0.00 H +HETATM 164 H POP 4 16.701 7.390 12.909 0.00 0.00 H +HETATM 165 H POP 4 16.475 5.801 11.087 0.00 0.00 H +HETATM 166 H POP 4 19.845 9.587 8.263 0.00 0.00 H +HETATM 167 H POP 4 21.521 9.663 6.476 0.00 0.00 H +HETATM 168 H POP 4 22.541 5.548 7.280 0.00 0.00 H +HETATM 169 H POP 4 20.904 5.494 9.088 0.00 0.00 H +HETATM 170 H POP 4 23.723 6.636 5.647 0.00 0.00 H +HETATM 171 H POP 4 22.029 8.550 4.209 0.00 0.00 H +HETATM 172 H POP 4 25.222 8.628 5.428 0.00 0.00 H +HETATM 173 H POP 4 24.799 8.312 7.112 0.00 0.00 H +HETATM 174 H POP 4 24.021 9.635 6.220 0.00 0.00 H +HETATM 175 H POP 4 17.762 7.000 7.263 0.00 0.00 H +HETATM 176 H POP 4 17.450 5.343 5.487 0.00 0.00 H +TER 177 POP 4 +HETATM 178 C CAP 5 -2.366 -6.694 2.245 0.00 0.00 C +HETATM 179 O CAP 5 -2.740 -5.344 1.970 0.00 0.00 O +HETATM 180 H CAP 5 -2.600 -7.373 1.418 0.00 0.00 H +HETATM 181 H CAP 5 -2.909 -7.029 3.132 0.00 0.00 H +HETATM 182 H CAP 5 -1.295 -6.717 2.464 0.00 0.00 H +HETATM 183 C CAP 6 26.974 6.315 3.434 0.00 0.00 C +HETATM 184 C CAP 6 25.820 6.884 2.591 0.00 0.00 C +HETATM 185 C CAP 6 26.296 8.192 1.951 0.00 0.00 C +HETATM 186 C CAP 6 25.399 5.847 1.551 0.00 0.00 C +HETATM 187 O CAP 6 24.756 7.104 3.545 0.00 0.00 O +HETATM 188 C CAP 6 23.601 7.743 3.237 0.00 0.00 C +HETATM 189 O CAP 6 23.270 8.135 2.133 0.00 0.00 O +HETATM 190 H CAP 6 27.844 6.062 2.819 0.00 0.00 H +HETATM 191 H CAP 6 27.290 7.039 4.196 0.00 0.00 H +HETATM 192 H CAP 6 26.658 5.418 3.979 0.00 0.00 H +HETATM 193 H CAP 6 26.525 8.939 2.720 0.00 0.00 H +HETATM 194 H CAP 6 25.536 8.632 1.300 0.00 0.00 H +HETATM 195 H CAP 6 27.195 8.032 1.345 0.00 0.00 H +HETATM 196 H CAP 6 25.027 4.939 2.039 0.00 0.00 H +HETATM 197 H CAP 6 24.587 6.219 0.919 0.00 0.00 H +HETATM 198 H CAP 6 26.236 5.572 0.901 0.00 0.00 H +END diff --git a/terphenyl_simulations/data/topology_manager/e2f887c527b65c5b8fc3b5ba7495f04b/molecule/pop_tetramer_bespoke_openff-2.0.0.gro b/terphenyl_simulations/data/topology_manager/e2f887c527b65c5b8fc3b5ba7495f04b/molecule/pop_tetramer_bespoke_openff-2.0.0.gro new file mode 100644 index 0000000..3c16e8d --- /dev/null +++ b/terphenyl_simulations/data/topology_manager/e2f887c527b65c5b8fc3b5ba7495f04b/molecule/pop_tetramer_bespoke_openff-2.0.0.gro @@ -0,0 +1,200 @@ +Generated by Interchange +197 + 1POP C1 1 -0.241 -0.493 0.072 + 1POP O2 2 -0.205 -0.564 -0.020 + 1POP C3 3 -0.241 -0.344 0.066 + 1POP C4 4 -0.283 -0.263 0.172 + 1POP C5 5 -0.270 -0.124 0.163 + 1POP C6 6 -0.214 -0.063 0.049 + 1POP C7 7 -0.196 0.084 0.042 + 1POP C8 8 -0.070 0.145 0.018 + 1POP C9 9 -0.065 0.286 0.007 + 1POP C10 10 -0.178 0.366 0.022 + 1POP O11 11 -0.156 0.500 0.008 + 1POP C12 12 -0.268 0.586 0.022 + 1POP C13 13 -0.300 0.306 0.049 + 1POP C14 14 -0.309 0.166 0.059 + 1POP C15 15 0.056 0.068 0.004 + 1POP C16 16 0.136 0.077 -0.111 + 1POP C17 17 0.253 0.002 -0.124 + 1POP C18 18 0.294 -0.086 -0.023 + 1POP C19 19 0.216 -0.094 0.093 + 1POP C20 20 0.099 -0.018 0.107 + 1POP C21 21 0.423 -0.165 -0.030 + 1POP N22 22 0.430 -0.249 -0.149 + 1POP C23 23 0.545 -0.070 -0.029 + 1POP C24 24 -0.176 -0.146 -0.058 + 1POP C25 25 -0.188 -0.285 -0.050 + 1POP H26 26 -0.324 -0.307 0.262 + 1POP H27 27 -0.300 -0.063 0.248 + 1POP H28 28 0.031 0.335 -0.012 + 1POP H29 29 -0.233 0.689 0.006 + 1POP H30 30 -0.310 0.581 0.123 + 1POP H31 31 -0.344 0.565 -0.054 + 1POP H32 32 -0.391 0.363 0.062 + 1POP H33 33 -0.406 0.122 0.078 + 1POP H34 34 0.106 0.144 -0.192 + 1POP H35 35 0.312 0.014 -0.215 + 1POP H36 36 0.245 -0.161 0.174 + 1POP H37 37 0.042 -0.027 0.198 + 1POP H38 38 0.431 -0.231 0.057 + 1POP H39 39 0.407 -0.202 -0.235 + 1POP H40 40 0.638 -0.127 -0.028 + 1POP H41 41 0.543 -0.005 0.059 + 1POP H42 42 0.547 -0.007 -0.119 + 1POP H43 43 -0.133 -0.102 -0.148 + 1POP H44 44 -0.153 -0.346 -0.132 + 2POP C45 45 0.528 -0.347 -0.151 + 2POP O46 46 0.546 -0.422 -0.056 + 2POP C47 47 0.622 -0.347 -0.267 + 2POP C48 48 0.615 -0.254 -0.372 + 2POP C49 49 0.714 -0.251 -0.470 + 2POP C50 50 0.823 -0.340 -0.468 + 2POP C51 51 0.927 -0.334 -0.573 + 2POP C52 52 1.065 -0.316 -0.546 + 2POP C53 53 1.155 -0.317 -0.654 + 2POP C54 54 1.112 -0.333 -0.787 + 2POP O55 55 1.212 -0.332 -0.880 + 2POP C56 56 1.174 -0.351 -1.016 + 2POP C57 57 0.977 -0.348 -0.813 + 2POP C58 58 0.885 -0.349 -0.707 + 2POP C59 59 1.117 -0.294 -0.409 + 2POP C60 60 1.215 -0.379 -0.353 + 2POP C61 61 1.262 -0.359 -0.223 + 2POP C62 62 1.212 -0.254 -0.144 + 2POP C63 63 1.116 -0.169 -0.200 + 2POP C64 64 1.070 -0.188 -0.330 + 2POP C65 65 1.264 -0.224 -0.004 + 2POP N66 66 1.251 -0.339 0.084 + 2POP C67 67 1.411 -0.181 -0.010 + 2POP C68 68 0.829 -0.433 -0.363 + 2POP C69 69 0.730 -0.436 -0.263 + 2POP H70 70 0.536 -0.180 -0.379 + 2POP H71 71 0.707 -0.176 -0.549 + 2POP H72 72 1.262 -0.304 -0.636 + 2POP H73 73 1.265 -0.351 -1.076 + 2POP H74 74 1.111 -0.268 -1.051 + 2POP H75 75 1.124 -0.447 -1.030 + 2POP H76 76 0.938 -0.359 -0.913 + 2POP H77 77 0.780 -0.362 -0.730 + 2POP H78 78 1.254 -0.461 -0.412 + 2POP H79 79 1.338 -0.426 -0.184 + 2POP H80 80 1.076 -0.086 -0.142 + 2POP H81 81 0.996 -0.119 -0.370 + 2POP H82 82 1.206 -0.142 0.039 + 2POP H83 83 1.284 -0.426 0.047 + 2POP H84 84 1.448 -0.153 0.089 + 2POP H85 85 1.425 -0.095 -0.077 + 2POP H86 86 1.476 -0.262 -0.046 + 2POP H87 87 0.912 -0.502 -0.356 + 2POP H88 88 0.741 -0.506 -0.181 + 3POP C89 89 1.268 -0.314 0.220 + 3POP O90 90 1.213 -0.220 0.276 + 3POP C91 91 1.369 -0.397 0.293 + 3POP C92 92 1.447 -0.495 0.230 + 3POP C93 93 1.550 -0.558 0.299 + 3POP C94 94 1.578 -0.527 0.433 + 3POP C95 95 1.689 -0.594 0.504 + 3POP C96 96 1.796 -0.525 0.566 + 3POP C97 97 1.893 -0.599 0.635 + 3POP C98 98 1.889 -0.739 0.643 + 3POP O99 99 1.990 -0.796 0.715 + 3POP C100 100 1.991 -0.938 0.725 + 3POP C101 101 1.786 -0.807 0.580 + 3POP C102 102 1.687 -0.735 0.512 + 3POP C103 103 1.811 -0.377 0.557 + 3POP C104 104 1.818 -0.298 0.673 + 3POP C105 105 1.830 -0.159 0.665 + 3POP C106 106 1.835 -0.094 0.540 + 3POP C107 107 1.828 -0.173 0.425 + 3POP C108 108 1.818 -0.312 0.433 + 3POP C109 109 1.855 0.055 0.526 + 3POP N110 110 1.754 0.132 0.597 + 3POP C111 111 1.994 0.095 0.578 + 3POP C112 112 1.498 -0.430 0.496 + 3POP C113 113 1.396 -0.365 0.426 + 3POP H114 114 1.434 -0.521 0.126 + 3POP H115 115 1.612 -0.631 0.247 + 3POP H116 116 1.976 -0.548 0.684 + 3POP H117 117 2.076 -0.967 0.788 + 3POP H118 118 2.004 -0.984 0.627 + 3POP H119 119 1.900 -0.975 0.774 + 3POP H120 120 1.778 -0.915 0.581 + 3POP H121 121 1.606 -0.791 0.464 + 3POP H122 122 1.814 -0.345 0.771 + 3POP H123 123 1.837 -0.102 0.757 + 3POP H124 124 1.832 -0.127 0.326 + 3POP H125 125 1.814 -0.370 0.341 + 3POP H126 126 1.850 0.083 0.420 + 3POP H127 127 1.734 0.102 0.691 + 3POP H128 128 2.012 0.202 0.563 + 3POP H129 129 2.073 0.040 0.526 + 3POP H130 130 2.004 0.076 0.686 + 3POP H131 131 1.518 -0.401 0.599 + 3POP H132 132 1.340 -0.286 0.476 + 4POP C133 133 1.746 0.267 0.567 + 4POP O134 134 1.749 0.309 0.451 + 4POP C135 135 1.752 0.363 0.681 + 4POP C136 136 1.770 0.323 0.814 + 4POP C137 137 1.790 0.417 0.915 + 4POP C138 138 1.793 0.555 0.886 + 4POP C139 139 1.816 0.653 0.994 + 4POP C140 140 1.922 0.748 0.990 + 4POP C141 141 1.931 0.841 1.097 + 4POP C142 142 1.842 0.840 1.205 + 4POP O143 143 1.864 0.937 1.298 + 4POP C144 144 1.776 0.941 1.410 + 4POP C145 145 1.741 0.744 1.209 + 4POP C146 146 1.729 0.653 1.105 + 4POP C147 147 2.023 0.753 0.882 + 4POP C148 148 2.043 0.869 0.806 + 4POP C149 149 2.138 0.873 0.703 + 4POP C150 150 2.216 0.761 0.672 + 4POP C151 151 2.196 0.644 0.748 + 4POP C152 152 2.102 0.641 0.852 + 4POP C153 153 2.328 0.764 0.570 + 4POP N154 154 2.283 0.796 0.435 + 4POP C155 155 2.439 0.861 0.614 + 4POP C156 156 1.773 0.594 0.753 + 4POP C157 157 1.754 0.500 0.652 + 4POP H158 158 1.774 0.218 0.843 + 4POP H159 159 1.807 0.383 1.017 + 4POP H160 160 2.011 0.915 1.097 + 4POP H161 161 1.807 1.025 1.474 + 4POP H162 162 1.784 0.850 1.470 + 4POP H163 163 1.673 0.959 1.379 + 4POP H164 164 1.670 0.739 1.291 + 4POP H165 165 1.648 0.580 1.109 + 4POP H166 166 1.984 0.959 0.826 + 4POP H167 167 2.152 0.966 0.648 + 4POP H168 168 2.254 0.555 0.728 + 4POP H169 169 2.090 0.549 0.909 + 4POP H170 170 2.372 0.664 0.565 + 4POP H171 171 2.203 0.855 0.421 + 4POP H172 172 2.522 0.863 0.543 + 4POP H173 173 2.480 0.831 0.711 + 4POP H174 174 2.402 0.964 0.622 + 4POP H175 175 1.776 0.700 0.726 + 4POP H176 176 1.745 0.534 0.549 + 5CAP C177 177 -0.237 -0.669 0.225 + 5CAP O178 178 -0.274 -0.534 0.197 + 5CAP H179 179 -0.260 -0.737 0.142 + 5CAP H180 180 -0.291 -0.703 0.313 + 5CAP H181 181 -0.130 -0.672 0.246 + 6CAP C182 182 2.697 0.632 0.343 + 6CAP C183 183 2.582 0.688 0.259 + 6CAP C184 184 2.630 0.819 0.195 + 6CAP C185 185 2.540 0.585 0.155 + 6CAP O186 186 2.476 0.710 0.355 + 6CAP C187 187 2.360 0.774 0.324 + 6CAP O188 188 2.327 0.814 0.213 + 6CAP H189 189 2.784 0.606 0.282 + 6CAP H190 190 2.729 0.704 0.420 + 6CAP H191 191 2.666 0.542 0.398 + 6CAP H192 192 2.652 0.894 0.272 + 6CAP H193 193 2.554 0.863 0.130 + 6CAP H194 194 2.720 0.803 0.134 + 6CAP H195 195 2.503 0.494 0.204 + 6CAP H196 196 2.459 0.622 0.092 + 6CAP H197 197 2.624 0.557 0.090 + 5.0000000 5.0000000 5.0000000 diff --git a/terphenyl_simulations/data/topology_manager/e2f887c527b65c5b8fc3b5ba7495f04b/molecule/pop_tetramer_bespoke_openff-2.0.0.top b/terphenyl_simulations/data/topology_manager/e2f887c527b65c5b8fc3b5ba7495f04b/molecule/pop_tetramer_bespoke_openff-2.0.0.top new file mode 100644 index 0000000..e1ae775 --- /dev/null +++ b/terphenyl_simulations/data/topology_manager/e2f887c527b65c5b8fc3b5ba7495f04b/molecule/pop_tetramer_bespoke_openff-2.0.0.top @@ -0,0 +1,2529 @@ +[ defaults ] +; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ + 1 2 yes 0.500000 0.833333 + +[ atomtypes ] +;type, bondingtype, atomic_number, mass, charge, ptype, sigma, epsilon +pop_tetramer.pdb_0 6 12.01078 0.0000000000000000 A 0.3480646886945065 0.3635030558377792 +pop_tetramer.pdb_1 8 15.99943 0.0000000000000000 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0.2644543413268124 0.06602135607582665 + +[ moleculetype ] +pop_tetramer.pdb 3 + +[ atoms ] +;index, atom type, resnum, resname, name, cgnr, charge, mass + 1 pop_tetramer.pdb_0 1 POP C1 1 0.642570019145 12.010780000000 + 2 pop_tetramer.pdb_1 1 POP O2 1 -0.546259998898 15.999430000000 + 3 pop_tetramer.pdb_2 1 POP C3 1 -0.142000004272 12.010780000000 + 4 pop_tetramer.pdb_3 1 POP C4 1 -0.077840000014 12.010780000000 + 5 pop_tetramer.pdb_4 1 POP C5 1 -0.127709999303 12.010780000000 + 6 pop_tetramer.pdb_5 1 POP C6 1 -0.001919999574 12.010780000000 + 7 pop_tetramer.pdb_6 1 POP C7 1 -0.078290000181 12.010780000000 + 8 pop_tetramer.pdb_7 1 POP C8 1 0.010339999948 12.010780000000 + 9 pop_tetramer.pdb_8 1 POP C9 1 -0.148029997568 12.010780000000 + 10 pop_tetramer.pdb_9 1 POP C10 1 0.131540000816 12.010780000000 + 11 pop_tetramer.pdb_10 1 POP O11 1 -0.325769990306 15.999430000000 + 12 pop_tetramer.pdb_11 1 POP C12 1 0.115510002156 12.010780000000 + 13 pop_tetramer.pdb_12 1 POP C13 1 -0.207560002427 12.010780000000 + 14 pop_tetramer.pdb_13 1 POP C14 1 -0.081629998605 12.010780000000 + 15 pop_tetramer.pdb_14 1 POP C15 1 -0.039019997786 12.010780000000 + 16 pop_tetramer.pdb_15 1 POP C16 1 -0.108350000899 12.010780000000 + 17 pop_tetramer.pdb_16 1 POP C17 1 -0.122230000417 12.010780000000 + 18 pop_tetramer.pdb_17 1 POP C18 1 -0.097180001061 12.010780000000 + 19 pop_tetramer.pdb_18 1 POP C19 1 -0.122230000417 12.010780000000 + 20 pop_tetramer.pdb_19 1 POP C20 1 -0.108350000899 12.010780000000 + 21 pop_tetramer.pdb_20 1 POP C21 1 0.149309993167 12.010780000000 + 22 pop_tetramer.pdb_21 1 POP N22 1 -0.578299998860 14.006720000000 + 23 pop_tetramer.pdb_22 1 POP C23 1 -0.110019996385 12.010780000000 + 24 pop_tetramer.pdb_23 1 POP C24 1 -0.127709999303 12.010780000000 + 25 pop_tetramer.pdb_24 1 POP C25 1 -0.077840000014 12.010780000000 + 26 pop_tetramer.pdb_25 1 POP H26 1 0.155289993067 1.007947000000 + 27 pop_tetramer.pdb_26 1 POP H27 1 0.143079996486 1.007947000000 + 28 pop_tetramer.pdb_27 1 POP H28 1 0.158059999724 1.007947000000 + 29 pop_tetramer.pdb_28 1 POP H29 1 0.046480000396 1.007947000000 + 30 pop_tetramer.pdb_29 1 POP H30 1 0.046480000396 1.007947000000 + 31 pop_tetramer.pdb_30 1 POP H31 1 0.046480000396 1.007947000000 + 32 pop_tetramer.pdb_31 1 POP H32 1 0.141210005064 1.007947000000 + 33 pop_tetramer.pdb_32 1 POP H33 1 0.140039995690 1.007947000000 + 34 pop_tetramer.pdb_33 1 POP H34 1 0.139200002332 1.007947000000 + 35 pop_tetramer.pdb_34 1 POP H35 1 0.134819999714 1.007947000000 + 36 pop_tetramer.pdb_35 1 POP H36 1 0.134819999714 1.007947000000 + 37 pop_tetramer.pdb_36 1 POP H37 1 0.139200002332 1.007947000000 + 38 pop_tetramer.pdb_37 1 POP H38 1 0.085869998117 1.007947000000 + 39 pop_tetramer.pdb_38 1 POP H39 1 0.311879992862 1.007947000000 + 40 pop_tetramer.pdb_39 1 POP H40 1 0.044500001152 1.007947000000 + 41 pop_tetramer.pdb_40 1 POP H41 1 0.044500001152 1.007947000000 + 42 pop_tetramer.pdb_41 1 POP H42 1 0.044500001152 1.007947000000 + 43 pop_tetramer.pdb_42 1 POP H43 1 0.143079996486 1.007947000000 + 44 pop_tetramer.pdb_43 1 POP H44 1 0.155289993067 1.007947000000 + 45 pop_tetramer.pdb_44 2 POP C45 1 0.683770001312 12.010780000000 + 46 pop_tetramer.pdb_45 2 POP O46 1 -0.603169977288 15.999430000000 + 47 pop_tetramer.pdb_46 2 POP C47 1 -0.139640003066 12.010780000000 + 48 pop_tetramer.pdb_47 2 POP C48 1 -0.098039999227 12.010780000000 + 49 pop_tetramer.pdb_48 2 POP C49 1 -0.120750002186 12.010780000000 + 50 pop_tetramer.pdb_49 2 POP C50 1 -0.009050000082 12.010780000000 + 51 pop_tetramer.pdb_50 2 POP C51 1 -0.075790002565 12.010780000000 + 52 pop_tetramer.pdb_51 2 POP C52 1 0.006640000180 12.010780000000 + 53 pop_tetramer.pdb_52 2 POP C53 1 -0.143230005722 12.010780000000 + 54 pop_tetramer.pdb_53 2 POP C54 1 0.126519993325 12.010780000000 + 55 pop_tetramer.pdb_54 2 POP O55 1 -0.322690009694 15.999430000000 + 56 pop_tetramer.pdb_55 2 POP C56 1 0.112109996755 12.010780000000 + 57 pop_tetramer.pdb_56 2 POP C57 1 -0.204419999938 12.010780000000 + 58 pop_tetramer.pdb_57 2 POP C58 1 -0.081940002362 12.010780000000 + 59 pop_tetramer.pdb_58 2 POP C59 1 -0.038369997959 12.010780000000 + 60 pop_tetramer.pdb_59 2 POP C60 1 -0.109590001027 12.010780000000 + 61 pop_tetramer.pdb_60 2 POP C61 1 -0.123039997737 12.010780000000 + 62 pop_tetramer.pdb_61 2 POP C62 1 -0.093780003111 12.010780000000 + 63 pop_tetramer.pdb_62 2 POP C63 1 -0.123039997737 12.010780000000 + 64 pop_tetramer.pdb_63 2 POP C64 1 -0.109590001027 12.010780000000 + 65 pop_tetramer.pdb_64 2 POP C65 1 0.150590002914 12.010780000000 + 66 pop_tetramer.pdb_65 2 POP N66 1 -0.570089995484 14.006720000000 + 67 pop_tetramer.pdb_66 2 POP C67 1 -0.108029998462 12.010780000000 + 68 pop_tetramer.pdb_67 2 POP C68 1 -0.120750002186 12.010780000000 + 69 pop_tetramer.pdb_68 2 POP C69 1 -0.098039999227 12.010780000000 + 70 pop_tetramer.pdb_69 2 POP H70 1 0.142869994421 1.007947000000 + 71 pop_tetramer.pdb_70 2 POP H71 1 0.143720001359 1.007947000000 + 72 pop_tetramer.pdb_71 2 POP H72 1 0.157920003314 1.007947000000 + 73 pop_tetramer.pdb_72 2 POP H73 1 0.044930000235 1.007947000000 + 74 pop_tetramer.pdb_73 2 POP H74 1 0.044930000235 1.007947000000 + 75 pop_tetramer.pdb_74 2 POP H75 1 0.044930000235 1.007947000000 + 76 pop_tetramer.pdb_75 2 POP H76 1 0.142619997640 1.007947000000 + 77 pop_tetramer.pdb_76 2 POP H77 1 0.139919996639 1.007947000000 + 78 pop_tetramer.pdb_77 2 POP H78 1 0.139630005141 1.007947000000 + 79 pop_tetramer.pdb_78 2 POP H79 1 0.131809994955 1.007947000000 + 80 pop_tetramer.pdb_79 2 POP H80 1 0.131809994955 1.007947000000 + 81 pop_tetramer.pdb_80 2 POP H81 1 0.139630005141 1.007947000000 + 82 pop_tetramer.pdb_81 2 POP H82 1 0.082280002911 1.007947000000 + 83 pop_tetramer.pdb_82 2 POP H83 1 0.311509997030 1.007947000000 + 84 pop_tetramer.pdb_83 2 POP H84 1 0.045469999690 1.007947000000 + 85 pop_tetramer.pdb_84 2 POP H85 1 0.045469999690 1.007947000000 + 86 pop_tetramer.pdb_85 2 POP H86 1 0.045469999690 1.007947000000 + 87 pop_tetramer.pdb_86 2 POP H87 1 0.143720001359 1.007947000000 + 88 pop_tetramer.pdb_87 2 POP H88 1 0.142869994421 1.007947000000 + 89 pop_tetramer.pdb_88 3 POP C89 1 0.679570019622 12.010780000000 + 90 pop_tetramer.pdb_89 3 POP O90 1 -0.606819986920 15.999430000000 + 91 pop_tetramer.pdb_90 3 POP C91 1 -0.148010000209 12.010780000000 + 92 pop_tetramer.pdb_91 3 POP C92 1 -0.091399997096 12.010780000000 + 93 pop_tetramer.pdb_92 3 POP C93 1 -0.124049998443 12.010780000000 + 94 pop_tetramer.pdb_93 3 POP C94 1 -0.010369999889 12.010780000000 + 95 pop_tetramer.pdb_94 3 POP C95 1 -0.071269996087 12.010780000000 + 96 pop_tetramer.pdb_95 3 POP C96 1 0.009540000376 12.010780000000 + 97 pop_tetramer.pdb_96 3 POP C97 1 -0.142770006876 12.010780000000 + 98 pop_tetramer.pdb_97 3 POP C98 1 0.122570000966 12.010780000000 + 99 pop_tetramer.pdb_98 3 POP O99 1 -0.322569995742 15.999430000000 + 100 pop_tetramer.pdb_99 3 POP C100 1 0.110040001948 12.010780000000 + 101 pop_tetramer.pdb_100 3 POP C101 1 -0.204490005593 12.010780000000 + 102 pop_tetramer.pdb_101 3 POP C102 1 -0.085960000376 12.010780000000 + 103 pop_tetramer.pdb_102 3 POP C103 1 -0.049690000336 12.010780000000 + 104 pop_tetramer.pdb_103 3 POP C104 1 -0.114900000016 12.010780000000 + 105 pop_tetramer.pdb_104 3 POP C105 1 -0.118119999389 12.010780000000 + 106 pop_tetramer.pdb_105 3 POP C106 1 -0.086800001185 12.010780000000 + 107 pop_tetramer.pdb_106 3 POP C107 1 -0.118119999389 12.010780000000 + 108 pop_tetramer.pdb_107 3 POP C108 1 -0.114900000016 12.010780000000 + 109 pop_tetramer.pdb_108 3 POP C109 1 0.153280005236 12.010780000000 + 110 pop_tetramer.pdb_109 3 POP N110 1 -0.577729999642 14.006720000000 + 111 pop_tetramer.pdb_110 3 POP C111 1 -0.110030002515 12.010780000000 + 112 pop_tetramer.pdb_111 3 POP C112 1 -0.124049998443 12.010780000000 + 113 pop_tetramer.pdb_112 3 POP C113 1 -0.091399997096 12.010780000000 + 114 pop_tetramer.pdb_113 3 POP H114 1 0.148149997373 1.007947000000 + 115 pop_tetramer.pdb_114 3 POP H115 1 0.142189994831 1.007947000000 + 116 pop_tetramer.pdb_115 3 POP H116 1 0.162619993468 1.007947000000 + 117 pop_tetramer.pdb_116 3 POP H117 1 0.044480000068 1.007947000000 + 118 pop_tetramer.pdb_117 3 POP H118 1 0.044480000068 1.007947000000 + 119 pop_tetramer.pdb_118 3 POP H119 1 0.044480000068 1.007947000000 + 120 pop_tetramer.pdb_119 3 POP H120 1 0.138999998947 1.007947000000 + 121 pop_tetramer.pdb_120 3 POP H121 1 0.137769997497 1.007947000000 + 122 pop_tetramer.pdb_121 3 POP H122 1 0.132699996610 1.007947000000 + 123 pop_tetramer.pdb_122 3 POP H123 1 0.139330000062 1.007947000000 + 124 pop_tetramer.pdb_123 3 POP H124 1 0.139330000062 1.007947000000 + 125 pop_tetramer.pdb_124 3 POP H125 1 0.132699996610 1.007947000000 + 126 pop_tetramer.pdb_125 3 POP H126 1 0.087959997733 1.007947000000 + 127 pop_tetramer.pdb_126 3 POP H127 1 0.313199997325 1.007947000000 + 128 pop_tetramer.pdb_127 3 POP H128 1 0.042449999978 1.007947000000 + 129 pop_tetramer.pdb_128 3 POP H129 1 0.042449999978 1.007947000000 + 130 pop_tetramer.pdb_129 3 POP H130 1 0.042449999978 1.007947000000 + 131 pop_tetramer.pdb_130 3 POP H131 1 0.142189994831 1.007947000000 + 132 pop_tetramer.pdb_131 3 POP H132 1 0.148149997373 1.007947000000 + 133 pop_tetramer.pdb_132 4 POP C133 1 0.677339971443 12.010780000000 + 134 pop_tetramer.pdb_133 4 POP O134 1 -0.603540002923 15.999430000000 + 135 pop_tetramer.pdb_134 4 POP C135 1 -0.136910006027 12.010780000000 + 136 pop_tetramer.pdb_135 4 POP C136 1 -0.084700002889 12.010780000000 + 137 pop_tetramer.pdb_136 4 POP C137 1 -0.125880002598 12.010780000000 + 138 pop_tetramer.pdb_137 4 POP C138 1 -0.013279999229 12.010780000000 + 139 pop_tetramer.pdb_138 4 POP C139 1 -0.067290000240 12.010780000000 + 140 pop_tetramer.pdb_139 4 POP C140 1 0.007460000370 12.010780000000 + 141 pop_tetramer.pdb_140 4 POP C141 1 -0.147949993233 12.010780000000 + 142 pop_tetramer.pdb_141 4 POP C142 1 0.124250002582 12.010780000000 + 143 pop_tetramer.pdb_142 4 POP O143 1 -0.328550010543 15.999430000000 + 144 pop_tetramer.pdb_143 4 POP C144 1 0.112860002001 12.010780000000 + 145 pop_tetramer.pdb_144 4 POP C145 1 -0.202299996833 12.010780000000 + 146 pop_tetramer.pdb_145 4 POP C146 1 -0.083339996259 12.010780000000 + 147 pop_tetramer.pdb_146 4 POP C147 1 -0.043299998711 12.010780000000 + 148 pop_tetramer.pdb_147 4 POP C148 1 -0.109360001604 12.010780000000 + 149 pop_tetramer.pdb_148 4 POP C149 1 -0.119829997043 12.010780000000 + 150 pop_tetramer.pdb_149 4 POP C150 1 -0.101669996600 12.010780000000 + 151 pop_tetramer.pdb_150 4 POP C151 1 -0.119829997043 12.010780000000 + 152 pop_tetramer.pdb_151 4 POP C152 1 -0.109360001604 12.010780000000 + 153 pop_tetramer.pdb_152 4 POP C153 1 0.146210000296 12.010780000000 + 154 pop_tetramer.pdb_153 4 POP N154 1 -0.539099990945 14.006720000000 + 155 pop_tetramer.pdb_154 4 POP C155 1 -0.096519998829 12.010780000000 + 156 pop_tetramer.pdb_155 4 POP C156 1 -0.125880002598 12.010780000000 + 157 pop_tetramer.pdb_156 4 POP C157 1 -0.084700002889 12.010780000000 + 158 pop_tetramer.pdb_157 4 POP H158 1 0.147960007568 1.007947000000 + 159 pop_tetramer.pdb_158 4 POP H159 1 0.136790007730 1.007947000000 + 160 pop_tetramer.pdb_159 4 POP H160 1 0.155389994760 1.007947000000 + 161 pop_tetramer.pdb_160 4 POP H161 1 0.044930000235 1.007947000000 + 162 pop_tetramer.pdb_161 4 POP H162 1 0.044930000235 1.007947000000 + 163 pop_tetramer.pdb_162 4 POP H163 1 0.044930000235 1.007947000000 + 164 pop_tetramer.pdb_163 4 POP H164 1 0.138280004640 1.007947000000 + 165 pop_tetramer.pdb_164 4 POP H165 1 0.141670003910 1.007947000000 + 166 pop_tetramer.pdb_165 4 POP H166 1 0.133310005446 1.007947000000 + 167 pop_tetramer.pdb_166 4 POP H167 1 0.135429993649 1.007947000000 + 168 pop_tetramer.pdb_167 4 POP H168 1 0.135429993649 1.007947000000 + 169 pop_tetramer.pdb_168 4 POP H169 1 0.133310005446 1.007947000000 + 170 pop_tetramer.pdb_169 4 POP H170 1 0.090889998157 1.007947000000 + 171 pop_tetramer.pdb_170 4 POP H171 1 0.319150001188 1.007947000000 + 172 pop_tetramer.pdb_171 4 POP H172 1 0.045460001011 1.007947000000 + 173 pop_tetramer.pdb_172 4 POP H173 1 0.045460001011 1.007947000000 + 174 pop_tetramer.pdb_173 4 POP H174 1 0.045460001011 1.007947000000 + 175 pop_tetramer.pdb_174 4 POP H175 1 0.136790007730 1.007947000000 + 176 pop_tetramer.pdb_175 4 POP H176 1 0.147960007568 1.007947000000 + 177 pop_tetramer.pdb_176 5 CAP C177 1 0.125619992991 12.010780000000 + 178 pop_tetramer.pdb_177 5 CAP O178 1 -0.427320003133 15.999430000000 + 179 pop_tetramer.pdb_178 5 CAP H179 1 0.052639998873 1.007947000000 + 180 pop_tetramer.pdb_179 5 CAP H180 1 0.052639998873 1.007947000000 + 181 pop_tetramer.pdb_180 5 CAP H181 1 0.052639998873 1.007947000000 + 182 pop_tetramer.pdb_181 6 CAP C182 1 -0.115400001030 12.010780000000 + 183 pop_tetramer.pdb_182 6 CAP C183 1 0.187950000544 12.010780000000 + 184 pop_tetramer.pdb_183 6 CAP C184 1 -0.115400001030 12.010780000000 + 185 pop_tetramer.pdb_184 6 CAP C185 1 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3.057 2.782 3.502 + 2MOL1 Cl 1806 2.929 2.983 3.335 + 2MOL1 H 1807 2.954 2.983 3.569 + 2MOL1 Cl 1808 4.965 2.022 1.567 + 2MOL1 C 1809 5.017 1.902 1.687 + 2MOL1 Cl 1810 5.015 1.972 1.850 + 2MOL1 Cl 1811 4.913 1.758 1.680 + 2MOL1 H 1812 5.119 1.872 1.663 + 2MOL1 Cl 1813 1.677 1.514 3.694 + 2MOL1 C 1814 1.641 1.361 3.613 + 2MOL1 Cl 1815 1.503 1.378 3.504 + 2MOL1 Cl 1816 1.783 1.303 3.525 + 2MOL1 H 1817 1.616 1.287 3.690 + 2MOL1 Cl 1818 3.277 4.236 2.180 + 2MOL1 C 1819 3.444 4.192 2.221 + 2MOL1 Cl 1820 3.498 4.281 2.364 + 2MOL1 Cl 1821 3.457 4.018 2.247 + 2MOL1 H 1822 3.508 4.219 2.137 + 2MOL1 Cl 1823 2.216 3.481 0.506 + 2MOL1 C 1824 2.069 3.578 0.485 + 2MOL1 Cl 1825 2.102 3.719 0.383 + 2MOL1 Cl 1826 1.939 3.480 0.416 + 2MOL1 H 1827 2.037 3.613 0.584 + 2MOL1 Cl 1828 4.640 2.041 3.108 + 2MOL1 C 1829 4.616 2.124 3.262 + 2MOL1 Cl 1830 4.735 2.070 3.382 + 2MOL1 Cl 1831 4.626 2.300 3.240 + 2MOL1 H 1832 4.517 2.100 3.299 + 2MOL1 Cl 1833 2.285 3.720 1.246 + 2MOL1 C 1834 2.274 3.864 1.350 + 2MOL1 Cl 1835 2.136 3.965 1.301 + 2MOL1 Cl 1836 2.260 3.817 1.520 + 2MOL1 H 1837 2.366 3.922 1.337 + 2MOL1 Cl 1838 1.099 4.773 4.740 + 2MOL1 C 1839 1.080 4.940 4.794 + 2MOL1 Cl 1840 1.124 5.053 4.664 + 2MOL1 Cl 1841 0.914 4.970 4.849 + 2MOL1 H 1842 1.148 4.957 4.878 + 2MOL1 Cl 1843 3.660 3.116 3.868 + 2MOL1 C 1844 3.668 3.205 3.716 + 2MOL1 Cl 1845 3.552 3.339 3.715 + 2MOL1 Cl 1846 3.832 3.266 3.688 + 2MOL1 H 1847 3.643 3.137 3.634 + 2MOL1 Cl 1848 3.580 3.915 1.212 + 2MOL1 C 1849 3.748 3.893 1.264 + 2MOL1 Cl 1850 3.796 3.724 1.248 + 2MOL1 Cl 1851 3.856 3.998 1.171 + 2MOL1 H 1852 3.755 3.921 1.370 + 2MOL1 Cl 1853 2.492 1.416 4.057 + 2MOL1 C 1854 2.530 1.271 3.962 + 2MOL1 Cl 1855 2.652 1.173 4.045 + 2MOL1 Cl 1856 2.384 1.177 3.932 + 2MOL1 H 1857 2.572 1.303 3.866 + 2MOL1 Cl 1858 2.071 3.530 5.016 + 2MOL1 C 1859 2.124 3.666 4.916 + 2MOL1 Cl 1860 2.116 3.625 4.744 + 2MOL1 Cl 1861 2.027 3.811 4.950 + 2MOL1 H 1862 2.229 3.688 4.941 + 2MOL1 Cl 1863 4.277 3.970 3.242 + 2MOL1 C 1864 4.401 3.849 3.208 + 2MOL1 Cl 1865 4.347 3.738 3.081 + 2MOL1 Cl 1866 4.554 3.926 3.162 + 2MOL1 H 1867 4.419 3.790 3.299 + 2MOL1 Cl 1868 3.070 1.446 5.119 + 2MOL1 C 1869 3.094 1.582 5.008 + 2MOL1 Cl 1870 3.098 1.525 4.840 + 2MOL1 Cl 1871 2.967 1.703 5.030 + 2MOL1 H 1872 3.190 1.628 5.031 + 2MOL1 Cl 1873 0.729 0.749 4.223 + 2MOL1 C 1874 0.659 0.621 4.123 + 2MOL1 Cl 1875 0.582 0.689 3.979 + 2MOL1 Cl 1876 0.783 0.503 4.077 + 2MOL1 H 1877 0.582 0.569 4.181 + 2MOL1 Cl 1878 3.372 0.982 2.087 + 2MOL1 C 1879 3.517 0.895 2.033 + 2MOL1 Cl 1880 3.473 0.764 1.922 + 2MOL1 Cl 1881 3.631 1.006 1.956 + 2MOL1 H 1882 3.566 0.851 2.121 + 2MOL1 Cl 1883 2.750 0.028 2.679 + 2MOL1 C 1884 2.836 0.114 2.550 + 2MOL1 Cl 1885 2.987 0.184 2.611 + 2MOL1 Cl 1886 2.868 0.005 2.414 + 2MOL1 H 1887 2.772 0.195 2.514 + 2MOL1 Cl 1888 2.871 4.583 2.597 + 2MOL1 C 1889 2.716 4.556 2.516 + 2MOL1 Cl 1890 2.678 4.383 2.510 + 2MOL1 Cl 1891 2.587 4.645 2.599 + 2MOL1 H 1892 2.723 4.594 2.414 + 2MOL1 Cl 1893 0.789 0.973 2.313 + 2MOL1 C 1894 0.909 1.012 2.189 + 2MOL1 Cl 1895 0.860 0.946 2.032 + 2MOL1 Cl 1896 0.932 1.187 2.178 + 2MOL1 H 1897 1.004 0.966 2.217 + 2MOL1 Cl 1898 2.193 4.352 3.204 + 2MOL1 C 1899 2.369 4.352 3.189 + 2MOL1 Cl 1900 2.435 4.511 3.233 + 2MOL1 Cl 1901 2.441 4.225 3.290 + 2MOL1 H 1902 2.395 4.332 3.085 + 2MOL1 Cl 1903 4.173 1.800 4.653 + 2MOL1 C 1904 4.262 1.834 4.803 + 2MOL1 Cl 1905 4.296 2.007 4.818 + 2MOL1 Cl 1906 4.171 1.776 4.944 + 2MOL1 H 1907 4.357 1.780 4.799 + 2MOL1 Cl 1908 0.424 0.436 0.356 + 2MOL1 C 1909 0.304 0.566 0.369 + 2MOL1 Cl 1910 0.151 0.504 0.431 + 2MOL1 Cl 1911 0.365 0.696 0.473 + 2MOL1 H 1912 0.287 0.607 0.269 + 2MOL1 Cl 1913 3.805 3.960 5.194 + 2MOL1 C 1914 3.942 3.848 5.186 + 2MOL1 Cl 1915 3.980 3.808 5.018 + 2MOL1 Cl 1916 4.083 3.918 5.267 + 2MOL1 H 1917 3.915 3.756 5.238 + 2MOL1 Cl 1918 2.120 2.482 2.772 + 2MOL1 C 1919 1.967 2.414 2.715 + 2MOL1 Cl 1920 1.963 2.239 2.743 + 2MOL1 Cl 1921 1.830 2.493 2.795 + 2MOL1 H 1922 1.959 2.431 2.607 + 2MOL1 Cl 1923 2.160 4.299 1.719 + 2MOL1 C 1924 2.043 4.186 1.651 + 2MOL1 Cl 1925 1.946 4.266 1.526 + 2MOL1 Cl 1926 2.125 4.044 1.585 + 2MOL1 H 1927 1.976 4.153 1.731 + 2MOL1 Cl 1928 4.212 3.590 2.003 + 2MOL1 C 1929 4.068 3.597 1.899 + 2MOL1 Cl 1930 4.011 3.764 1.884 + 2MOL1 Cl 1931 4.103 3.529 1.739 + 2MOL1 H 1932 3.989 3.537 1.945 + 2MOL1 Cl 1933 2.562 4.820 0.587 + 2MOL1 C 1934 2.581 4.646 0.614 + 2MOL1 Cl 1935 2.679 4.615 0.758 + 2MOL1 Cl 1936 2.422 4.568 0.629 + 2MOL1 H 1937 2.632 4.603 0.527 + 2MOL1 Cl 1938 2.944 2.442 4.731 + 2MOL1 C 1939 2.797 2.353 4.773 + 2MOL1 Cl 1940 2.837 2.209 4.868 + 2MOL1 Cl 1941 2.684 2.457 4.860 + 2MOL1 H 1942 2.749 2.320 4.680 + 2MOL1 Cl 1943 1.652 3.209 2.655 + 2MOL1 C 1944 1.551 3.347 2.699 + 2MOL1 Cl 1945 1.582 3.484 2.590 + 2MOL1 Cl 1946 1.379 3.303 2.696 + 2MOL1 H 1947 1.577 3.378 2.800 + 2MOL1 Cl 1948 0.546 4.130 4.912 + 2MOL1 C 1949 0.686 4.238 4.920 + 2MOL1 Cl 1950 0.650 4.380 5.019 + 2MOL1 Cl 1951 0.827 4.151 4.983 + 2MOL1 H 1952 0.709 4.271 4.818 + 2MOL1 Cl 1953 0.009 2.429 1.781 + 2MOL1 C 1954 0.186 2.436 1.789 + 2MOL1 Cl 1955 0.244 2.600 1.755 + 2MOL1 Cl 1956 0.243 2.382 1.948 + 2MOL1 H 1957 0.227 2.369 1.713 + 2MOL1 Cl 1958 4.534 0.984 4.411 + 2MOL1 C 1959 4.464 1.020 4.252 + 2MOL1 Cl 1960 4.572 0.965 4.123 + 2MOL1 Cl 1961 4.305 0.944 4.236 + 2MOL1 H 1962 4.452 1.128 4.243 + 2MOL1 Cl 1963 4.084 1.271 0.449 + 2MOL1 C 1964 4.003 1.113 0.447 + 2MOL1 Cl 1965 3.859 1.118 0.344 + 2MOL1 Cl 1966 4.114 0.987 0.392 + 2MOL1 H 1967 3.971 1.089 0.549 + 2MOL1 Cl 1968 2.141 1.717 3.978 + 2MOL1 C 1969 1.969 1.734 3.941 + 2MOL1 Cl 1970 1.881 1.802 4.079 + 2MOL1 Cl 1971 1.946 1.836 3.797 + 2MOL1 H 1972 1.928 1.635 3.920 + 2MOL1 Cl 1973 0.432 1.781 2.063 + 2MOL1 C 1974 0.258 1.806 2.042 + 2MOL1 Cl 1975 0.167 1.683 2.131 + 2MOL1 Cl 1976 0.212 1.968 2.095 + 2MOL1 H 1977 0.235 1.796 1.936 + 2MOL1 Cl 1978 1.847 0.582 3.395 + 2MOL1 C 1979 1.675 0.588 3.436 + 2MOL1 Cl 1980 1.599 0.732 3.366 + 2MOL1 Cl 1981 1.592 0.441 3.381 + 2MOL1 H 1982 1.666 0.594 3.545 + 2MOL1 Cl 1983 2.132 4.322 1.110 + 2MOL1 C 1984 2.286 4.239 1.141 + 2MOL1 Cl 1985 2.419 4.356 1.149 + 2MOL1 Cl 1986 2.277 4.144 1.290 + 2MOL1 H 1987 2.305 4.171 1.058 + 2MOL1 Cl 1988 3.368 1.904 4.424 + 2MOL1 C 1989 3.456 1.759 4.374 + 2MOL1 Cl 1990 3.625 1.767 4.428 + 2MOL1 Cl 1991 3.377 1.614 4.436 + 2MOL1 H 1992 3.455 1.755 4.265 + 2MOL1 Cl 1993 2.152 3.855 4.298 + 2MOL1 C 1994 2.256 3.746 4.204 + 2MOL1 Cl 1995 2.401 3.703 4.296 + 2MOL1 Cl 1996 2.166 3.600 4.157 + 2MOL1 H 1997 2.286 3.798 4.113 + 2MOL1 Cl 1998 3.011 0.982 4.883 + 2MOL1 C 1999 3.173 0.976 4.955 + 2MOL1 Cl 2000 3.194 1.107 5.072 + 2MOL1 Cl 2001 3.202 0.819 5.031 + 2MOL1 H 2002 3.246 0.990 4.875 + 2MOL1 Cl 2003 3.247 2.817 2.412 + 2MOL1 C 2004 3.087 2.762 2.464 + 2MOL1 Cl 2005 3.027 2.633 2.359 + 2MOL1 Cl 2006 3.092 2.709 2.633 + 2MOL1 H 2007 3.017 2.847 2.457 + 2MOL1 Cl 2008 4.646 4.336 0.794 + 2MOL1 C 2009 4.752 4.219 0.874 + 2MOL1 Cl 2010 4.657 4.088 0.947 + 2MOL1 Cl 2011 4.871 4.154 0.760 + 2MOL1 H 2012 4.806 4.271 0.954 + 2MOL1 Cl 2013 2.104 3.040 4.348 + 2MOL1 C 2014 2.131 2.891 4.440 + 2MOL1 Cl 2015 2.244 2.784 4.354 + 2MOL1 Cl 2016 2.191 2.928 4.602 + 2MOL1 H 2017 2.035 2.839 4.450 + 2MOL1 Cl 2018 2.874 4.088 4.408 + 2MOL1 C 2019 2.709 4.111 4.468 + 2MOL1 Cl 2020 2.670 4.284 4.476 + 2MOL1 Cl 2021 2.593 4.026 4.365 + 2MOL1 H 2022 2.703 4.070 4.569 + 2MOL1 Cl 2023 4.435 4.993 2.669 + 2MOL1 C 2024 4.398 5.164 2.695 + 2MOL1 Cl 2025 4.515 5.267 2.610 + 2MOL1 Cl 2026 4.233 5.201 2.640 + 2MOL1 H 2027 4.404 5.185 2.802 + 2MOL1 Cl 2028 1.735 3.701 2.169 + 2MOL1 C 2029 1.796 3.702 2.003 + 2MOL1 Cl 2030 1.911 3.569 1.979 + 2MOL1 Cl 2031 1.663 3.692 1.887 + 2MOL1 H 2032 1.849 3.797 1.987 + 2MOL1 Cl 2033 3.511 0.628 1.003 + 2MOL1 C 2034 3.492 0.803 1.006 + 2MOL1 Cl 2035 3.320 0.847 0.997 + 2MOL1 Cl 2036 3.565 0.872 1.153 + 2MOL1 H 2037 3.543 0.845 0.920 + 2MOL1 Cl 2038 0.180 3.916 3.049 + 2MOL1 C 2039 0.301 3.789 3.069 + 2MOL1 Cl 2040 0.228 3.642 3.137 + 2MOL1 Cl 2041 0.381 3.753 2.915 + 2MOL1 H 2042 0.377 3.825 3.139 + 2MOL1 Cl 2043 2.761 2.692 4.888 + 2MOL1 C 2044 2.924 2.710 4.820 + 2MOL1 Cl 2045 3.032 2.585 4.883 + 2MOL1 Cl 2046 2.918 2.704 4.643 + 2MOL1 H 2047 2.963 2.808 4.850 + 2MOL1 Cl 2048 2.218 0.695 0.527 + 2MOL1 C 2049 2.278 0.651 0.687 + 2MOL1 Cl 2050 2.369 0.784 0.759 + 2MOL1 Cl 2051 2.143 0.603 0.793 + 2MOL1 H 2052 2.345 0.565 0.677 + 2MOL1 Cl 2053 2.715 0.287 2.251 + 2MOL1 C 2054 2.885 0.333 2.262 + 2MOL1 Cl 2055 2.951 0.289 2.421 + 2MOL1 Cl 2056 2.979 0.256 2.133 + 2MOL1 H 2057 2.893 0.441 2.251 + 2MOL1 Cl 2058 1.866 3.687 4.610 + 2MOL1 C 2059 1.854 3.514 4.649 + 2MOL1 Cl 2060 1.780 3.492 4.808 + 2MOL1 Cl 2061 1.762 3.428 4.525 + 2MOL1 H 2062 1.955 3.473 4.652 + 2MOL1 Cl 2063 0.948 2.779 0.784 + 2MOL1 C 2064 0.843 2.835 0.652 + 2MOL1 Cl 2065 0.928 2.826 0.497 + 2MOL1 Cl 2066 0.693 2.741 0.648 + 2MOL1 H 2067 0.818 2.940 0.671 + 2MOL1 Cl 2068 3.032 0.220 3.538 + 2MOL1 C 2069 2.984 0.203 3.368 + 2MOL1 Cl 2070 3.036 0.344 3.274 + 2MOL1 Cl 2071 3.051 0.054 3.299 + 2MOL1 H 2072 2.875 0.197 3.363 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1.364 0.160 + 2MOL1 Cl 2103 4.803 2.936 2.029 + 2MOL1 C 2104 4.663 2.983 1.931 + 2MOL1 Cl 2105 4.514 2.916 1.999 + 2MOL1 Cl 2106 4.652 3.159 1.918 + 2MOL1 H 2107 4.677 2.942 1.831 + 2MOL1 Cl 2108 3.269 3.162 0.615 + 2MOL1 C 2109 3.115 3.248 0.604 + 2MOL1 Cl 2110 3.134 3.399 0.512 + 2MOL1 Cl 2111 2.992 3.145 0.530 + 2MOL1 H 2112 3.082 3.273 0.705 + 2MOL1 Cl 2113 2.501 4.867 1.732 + 2MOL1 C 2114 2.612 4.927 1.607 + 2MOL1 Cl 2115 2.595 4.833 1.458 + 2MOL1 Cl 2116 2.583 5.099 1.576 + 2MOL1 H 2117 2.714 4.916 1.644 + 2MOL1 Cl 2118 2.639 4.073 5.044 + 2MOL1 C 2119 2.603 4.077 4.871 + 2MOL1 Cl 2120 2.587 4.245 4.816 + 2MOL1 Cl 2121 2.728 3.993 4.779 + 2MOL1 H 2122 2.508 4.026 4.855 + 2MOL1 Cl 2123 4.173 3.965 2.813 + 2MOL1 C 2124 4.031 4.032 2.732 + 2MOL1 Cl 2125 3.884 3.997 2.825 + 2MOL1 Cl 2126 4.049 4.207 2.708 + 2MOL1 H 2127 4.022 3.985 2.634 + 2MOL1 Cl 2128 2.225 1.567 2.632 + 2MOL1 C 2129 2.331 1.552 2.491 + 2MOL1 Cl 2130 2.407 1.392 2.486 + 2MOL1 Cl 2131 2.240 1.582 2.342 + 2MOL1 H 2132 2.410 1.627 2.499 + 2MOL1 Cl 2133 4.862 2.514 0.556 + 2MOL1 C 2134 4.907 2.376 0.657 + 2MOL1 Cl 2135 4.768 2.319 0.751 + 2MOL1 Cl 2136 4.972 2.244 0.558 + 2MOL1 H 2137 4.985 2.408 0.727 + 2MOL1 Cl 2138 4.358 0.589 3.178 + 2MOL1 C 2139 4.192 0.616 3.234 + 2MOL1 Cl 2140 4.093 0.684 3.104 + 2MOL1 Cl 2141 4.122 0.464 3.293 + 2MOL1 H 2142 4.195 0.687 3.316 + 2MOL1 Cl 2143 4.919 2.395 0.294 + 2MOL1 C 2144 4.834 2.363 0.142 + 2MOL1 Cl 2145 4.949 2.345 0.009 + 2MOL1 Cl 2146 4.732 2.219 0.157 + 2MOL1 H 2147 4.769 2.449 0.121 + 2MOL1 Cl 2148 3.454 1.044 1.047 + 2MOL1 C 2149 3.383 1.199 1.094 + 2MOL1 Cl 2150 3.487 1.333 1.044 + 2MOL1 Cl 2151 3.221 1.217 1.025 + 2MOL1 H 2152 3.374 1.201 1.203 + 2MOL1 Cl 2153 2.750 4.417 4.895 + 2MOL1 C 2154 2.821 4.397 4.734 + 2MOL1 Cl 2155 2.863 4.227 4.705 + 2MOL1 Cl 2156 2.709 4.455 4.609 + 2MOL1 H 2157 2.912 4.456 4.728 + 2MOL1 Cl 2158 1.326 3.183 4.583 + 2MOL1 C 2159 1.418 3.318 4.514 + 2MOL1 Cl 2160 1.588 3.274 4.492 + 2MOL1 Cl 2161 1.346 3.369 4.360 + 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2.535 1.959 + 2MOL1 Cl 3143 5.031 4.273 3.059 + 2MOL1 C 3144 5.201 4.304 3.017 + 2MOL1 Cl 3145 5.275 4.413 3.135 + 2MOL1 Cl 3146 5.291 4.153 3.007 + 2MOL1 H 3147 5.203 4.353 2.919 + 2MOL1 Cl 3148 2.436 3.399 1.521 + 2MOL1 C 3149 2.264 3.430 1.551 + 2MOL1 Cl 3150 2.207 3.336 1.689 + 2MOL1 Cl 3151 2.236 3.603 1.578 + 2MOL1 H 3152 2.208 3.400 1.463 + 2MOL1 Cl 3153 5.061 1.433 2.597 + 2MOL1 C 3154 5.055 1.380 2.429 + 2MOL1 Cl 3155 5.186 1.266 2.394 + 2MOL1 Cl 3156 4.898 1.306 2.392 + 2MOL1 H 3157 5.067 1.467 2.364 + 2MOL1 Cl 3158 4.179 3.105 3.848 + 2MOL1 C 3159 4.179 3.117 4.024 + 2MOL1 Cl 3160 4.210 2.959 4.098 + 2MOL1 Cl 3161 4.299 3.236 4.079 + 2MOL1 H 3162 4.080 3.151 4.056 + 2MOL1 Cl 3163 1.726 3.558 3.590 + 2MOL1 C 3164 1.598 3.573 3.468 + 2MOL1 Cl 3165 1.606 3.439 3.352 + 2MOL1 Cl 3166 1.439 3.579 3.545 + 2MOL1 H 3167 1.613 3.666 3.413 + 2MOL1 Cl 3168 2.436 3.110 2.632 + 2MOL1 C 3169 2.486 3.278 2.654 + 2MOL1 Cl 3170 2.630 3.287 2.759 + 2MOL1 Cl 3171 2.519 3.355 2.498 + 2MOL1 H 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0.350 2.072 + 2MOL1 Cl 3351 1.279 0.391 2.021 + 2MOL1 H 3352 1.133 0.527 2.146 + 2MOL1 Cl 3353 3.059 0.423 4.088 + 2MOL1 C 3354 3.189 0.340 4.175 + 2MOL1 Cl 3355 3.344 0.420 4.146 + 2MOL1 Cl 3356 3.153 0.333 4.348 + 2MOL1 H 3357 3.195 0.237 4.137 + 2MOL1 Cl 3358 3.415 2.818 0.234 + 2MOL1 C 3359 3.543 2.925 0.293 + 2MOL1 Cl 3360 3.599 2.873 0.453 + 2MOL1 Cl 3361 3.678 2.931 0.178 + 2MOL1 H 3362 3.501 3.026 0.303 + 2MOL1 Cl 3363 4.093 3.285 0.111 + 2MOL1 C 3364 4.242 3.215 0.176 + 2MOL1 Cl 3365 4.284 3.067 0.089 + 2MOL1 Cl 3366 4.374 3.332 0.167 + 2MOL1 H 3367 4.225 3.190 0.281 + 5.5400000 5.5400000 5.5400000 diff --git a/terphenyl_simulations/data/topology_manager/e2f887c527b65c5b8fc3b5ba7495f04b/system/pop_tetramer_system.top b/terphenyl_simulations/data/topology_manager/e2f887c527b65c5b8fc3b5ba7495f04b/system/pop_tetramer_system.top new file mode 100644 index 0000000..32784e1 --- /dev/null +++ b/terphenyl_simulations/data/topology_manager/e2f887c527b65c5b8fc3b5ba7495f04b/system/pop_tetramer_system.top @@ -0,0 +1,2575 @@ +[ defaults ] +; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ + 1 2 yes 0.500000 0.833333 + +[ atomtypes ] +;type, bondingtype, atomic_number, mass, charge, ptype, sigma, epsilon +pop_tetramer.pdb_0 6 12.01078 0.0000000000000000 A 0.3480646886945065 0.3635030558377792 +pop_tetramer.pdb_1 8 15.99943 0.0000000000000000 A 0.3039812205065809 0.8795023257036865 +pop_tetramer.pdb_2 6 12.01078 0.0000000000000000 A 0.3480646886945065 0.3635030558377792 +pop_tetramer.pdb_3 6 12.01078 0.0000000000000000 A 0.3480646886945065 0.3635030558377792 +pop_tetramer.pdb_4 6 12.01078 0.0000000000000000 A 0.3480646886945065 0.3635030558377792 +pop_tetramer.pdb_5 6 12.01078 0.0000000000000000 A 0.3480646886945065 0.3635030558377792 +pop_tetramer.pdb_6 6 12.01078 0.0000000000000000 A 0.3480646886945065 0.3635030558377792 +pop_tetramer.pdb_7 6 12.01078 0.0000000000000000 A 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2 + 10 13 9 11 4 180.000000000000 1.534133333333 2 + 16 17 34 15 4 180.000000000000 1.534133333333 2 + 10 11 13 9 4 180.000000000000 1.534133333333 2 + 13 10 14 32 4 180.000000000000 1.534133333333 2 + 50 49 51 68 4 180.000000000000 1.534133333333 2 + +[ settles ] +;i funct dOH dHH + + +[ exclusions ] +;ai aj + +[ moleculetype ] +MOL1 3 + +[ atoms ] +;index, atom type, resnum, resname, name, cgnr, charge, mass + 1 MOL1_0 2 MOL1 Cl 1 -0.113980001211 35.453200000000 + 2 MOL1_1 2 MOL1 C 1 0.223370002210 12.010780000000 + 3 MOL1_2 2 MOL1 Cl 1 -0.113980001211 35.453200000000 + 4 MOL1_3 2 MOL1 Cl 1 -0.113980001211 35.453200000000 + 5 MOL1_4 2 MOL1 H 1 0.118570001423 1.007947000000 + +[ pairs ] +;ai aj funct + +[ bonds ] +;ai aj funct r k + 1 2 1 0.179147538137 144269.526418976020 + 2 3 1 0.179147538137 144269.526418976020 + 2 4 1 0.179147538137 144269.526418976020 + 2 5 1 0.109389949263 309655.084322414012 + +[ angles ] +;ai aj ak funct theta k + 3 2 5 1 116.547586263400 445.222086509286 + 1 2 5 1 116.547586263400 445.222086509286 + 3 2 4 1 116.547586263400 445.222086509286 + 1 2 4 1 116.547586263400 445.222086509286 + 1 2 3 1 116.547586263400 445.222086509286 + 4 2 5 1 116.547586263400 445.222086509286 + +[ dihedrals ] +;ai aj ak al funct phi k + +[ settles ] +;i funct dOH dHH + + +[ exclusions ] +;ai aj + + +[ system ] +;name +FOO + +[ molecules ] +;name number +pop_tetramer.pdb 1 +MOL1 634 + diff --git a/terphenyl_simulations/data/topology_manager/e2f887c527b65c5b8fc3b5ba7495f04b/system/pop_tetramer_system_hmr.top b/terphenyl_simulations/data/topology_manager/e2f887c527b65c5b8fc3b5ba7495f04b/system/pop_tetramer_system_hmr.top new file mode 100644 index 0000000..f9e341b --- /dev/null +++ b/terphenyl_simulations/data/topology_manager/e2f887c527b65c5b8fc3b5ba7495f04b/system/pop_tetramer_system_hmr.top @@ -0,0 +1,2575 @@ +; +; File pop_tetramer_system_hmr.top was generated +; By user: tfobe (1000) +; On host:GLaDOS +; At date:Sun. October 0 18:01:27 2024 +; +; This is a standalone topology file +; +; Created by: +; ParmEd: hmr_topology, VERSION4.2.2 +; Executable: hmr_topology +; Library dir: /home/tfobe/miniforge3/envs/terphenyl/share/gromacs/top +; Command line: +; hmr_topology -t pop_tetramer_system.top -o pop_tetramer_system_hmr.top --hmr_ratio 3 +; + +[ defaults ] +; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ +1 2 yes 0.5 0.833333 + +[ atomtypes ] +; name at.num mass charge ptype sigma epsilon +pop_tetramer.pdb_0 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pop_tetramer.pdb_1 8 15.999430 0.00000000 A 0.30398122 0.87950233 +pop_tetramer.pdb_2 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pop_tetramer.pdb_3 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pop_tetramer.pdb_4 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pop_tetramer.pdb_5 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pop_tetramer.pdb_6 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pop_tetramer.pdb_7 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pop_tetramer.pdb_8 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pop_tetramer.pdb_9 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pop_tetramer.pdb_10 8 15.999430 0.00000000 A 0.30251065 0.70485815 +pop_tetramer.pdb_11 6 12.010780 0.00000000 A 0.33795318 0.45538912 +pop_tetramer.pdb_12 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pop_tetramer.pdb_13 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pop_tetramer.pdb_14 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pop_tetramer.pdb_15 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pop_tetramer.pdb_16 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pop_tetramer.pdb_17 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pop_tetramer.pdb_18 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pop_tetramer.pdb_19 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pop_tetramer.pdb_20 6 12.010780 0.00000000 A 0.33795318 0.45538912 +pop_tetramer.pdb_21 7 14.006720 0.00000000 A 0.3206876 0.7016213 +pop_tetramer.pdb_22 6 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0.34806469 0.36350306 +pop_tetramer.pdb_96 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pop_tetramer.pdb_97 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pop_tetramer.pdb_98 8 15.999430 0.00000000 A 0.30251065 0.70485815 +pop_tetramer.pdb_99 6 12.010780 0.00000000 A 0.33795318 0.45538912 +pop_tetramer.pdb_100 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pop_tetramer.pdb_101 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pop_tetramer.pdb_102 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pop_tetramer.pdb_103 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pop_tetramer.pdb_104 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pop_tetramer.pdb_105 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pop_tetramer.pdb_106 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pop_tetramer.pdb_107 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pop_tetramer.pdb_108 6 12.010780 0.00000000 A 0.33795318 0.45538912 +pop_tetramer.pdb_109 7 14.006720 0.00000000 A 0.3206876 0.7016213 +pop_tetramer.pdb_110 6 12.010780 0.00000000 A 0.33795318 0.45538912 +pop_tetramer.pdb_111 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pop_tetramer.pdb_112 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pop_tetramer.pdb_113 1 1.007947 0.00000000 A 0.25725815 0.06531786 +pop_tetramer.pdb_114 1 1.007947 0.00000000 A 0.25725815 0.06531786 +pop_tetramer.pdb_115 1 1.007947 0.00000000 A 0.25725815 0.06531786 +pop_tetramer.pdb_116 1 1.007947 0.00000000 A 0.25832257 0.068656285 +pop_tetramer.pdb_117 1 1.007947 0.00000000 A 0.25832257 0.068656285 +pop_tetramer.pdb_118 1 1.007947 0.00000000 A 0.25832257 0.068656285 +pop_tetramer.pdb_119 1 1.007947 0.00000000 A 0.25725815 0.06531786 +pop_tetramer.pdb_120 1 1.007947 0.00000000 A 0.25725815 0.06531786 +pop_tetramer.pdb_121 1 1.007947 0.00000000 A 0.25725815 0.06531786 +pop_tetramer.pdb_122 1 1.007947 0.00000000 A 0.25725815 0.06531786 +pop_tetramer.pdb_123 1 1.007947 0.00000000 A 0.25725815 0.06531786 +pop_tetramer.pdb_124 1 1.007947 0.00000000 A 0.25725815 0.06531786 +pop_tetramer.pdb_125 1 1.007947 0.00000000 A 0.25832257 0.068656285 +pop_tetramer.pdb_126 1 1.007947 0.00000000 A 0.11034277 0.058955969 +pop_tetramer.pdb_127 1 1.007947 0.00000000 A 0.26445434 0.066021356 +pop_tetramer.pdb_128 1 1.007947 0.00000000 A 0.26445434 0.066021356 +pop_tetramer.pdb_129 1 1.007947 0.00000000 A 0.26445434 0.066021356 +pop_tetramer.pdb_130 1 1.007947 0.00000000 A 0.25725815 0.06531786 +pop_tetramer.pdb_131 1 1.007947 0.00000000 A 0.25725815 0.06531786 +pop_tetramer.pdb_132 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pop_tetramer.pdb_133 8 15.999430 0.00000000 A 0.30398122 0.87950233 +pop_tetramer.pdb_134 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pop_tetramer.pdb_135 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pop_tetramer.pdb_136 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pop_tetramer.pdb_137 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pop_tetramer.pdb_138 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pop_tetramer.pdb_139 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pop_tetramer.pdb_140 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pop_tetramer.pdb_141 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pop_tetramer.pdb_142 8 15.999430 0.00000000 A 0.30251065 0.70485815 +pop_tetramer.pdb_143 6 12.010780 0.00000000 A 0.33795318 0.45538912 +pop_tetramer.pdb_144 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pop_tetramer.pdb_145 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pop_tetramer.pdb_146 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pop_tetramer.pdb_147 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pop_tetramer.pdb_148 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pop_tetramer.pdb_149 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pop_tetramer.pdb_150 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pop_tetramer.pdb_151 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pop_tetramer.pdb_152 6 12.010780 0.00000000 A 0.33795318 0.45538912 +pop_tetramer.pdb_153 7 14.006720 0.00000000 A 0.3206876 0.7016213 +pop_tetramer.pdb_154 6 12.010780 0.00000000 A 0.33795318 0.45538912 +pop_tetramer.pdb_155 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pop_tetramer.pdb_156 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pop_tetramer.pdb_157 1 1.007947 0.00000000 A 0.25725815 0.06531786 +pop_tetramer.pdb_158 1 1.007947 0.00000000 A 0.25725815 0.06531786 +pop_tetramer.pdb_159 1 1.007947 0.00000000 A 0.25725815 0.06531786 +pop_tetramer.pdb_160 1 1.007947 0.00000000 A 0.25832257 0.068656285 +pop_tetramer.pdb_161 1 1.007947 0.00000000 A 0.25832257 0.068656285 +pop_tetramer.pdb_162 1 1.007947 0.00000000 A 0.25832257 0.068656285 +pop_tetramer.pdb_163 1 1.007947 0.00000000 A 0.25725815 0.06531786 +pop_tetramer.pdb_164 1 1.007947 0.00000000 A 0.25725815 0.06531786 +pop_tetramer.pdb_165 1 1.007947 0.00000000 A 0.25725815 0.06531786 +pop_tetramer.pdb_166 1 1.007947 0.00000000 A 0.25725815 0.06531786 +pop_tetramer.pdb_167 1 1.007947 0.00000000 A 0.25725815 0.06531786 +pop_tetramer.pdb_168 1 1.007947 0.00000000 A 0.25725815 0.06531786 +pop_tetramer.pdb_169 1 1.007947 0.00000000 A 0.25832257 0.068656285 +pop_tetramer.pdb_170 1 1.007947 0.00000000 A 0.11034277 0.058955969 +pop_tetramer.pdb_171 1 1.007947 0.00000000 A 0.26445434 0.066021356 +pop_tetramer.pdb_172 1 1.007947 0.00000000 A 0.26445434 0.066021356 +pop_tetramer.pdb_173 1 1.007947 0.00000000 A 0.26445434 0.066021356 +pop_tetramer.pdb_174 1 1.007947 0.00000000 A 0.25725815 0.06531786 +pop_tetramer.pdb_175 1 1.007947 0.00000000 A 0.25725815 0.06531786 +pop_tetramer.pdb_176 6 12.010780 0.00000000 A 0.33795318 0.45538912 +pop_tetramer.pdb_177 8 15.999430 0.00000000 A 0.30251065 0.70485815 +pop_tetramer.pdb_178 1 1.007947 0.00000000 A 0.25832257 0.068656285 +pop_tetramer.pdb_179 1 1.007947 0.00000000 A 0.25832257 0.068656285 +pop_tetramer.pdb_180 1 1.007947 0.00000000 A 0.25832257 0.068656285 +pop_tetramer.pdb_181 6 12.010780 0.00000000 A 0.33795318 0.45538912 +pop_tetramer.pdb_182 6 12.010780 0.00000000 A 0.33795318 0.45538912 +pop_tetramer.pdb_183 6 12.010780 0.00000000 A 0.33795318 0.45538912 +pop_tetramer.pdb_184 6 12.010780 0.00000000 A 0.33795318 0.45538912 +pop_tetramer.pdb_185 8 15.999430 0.00000000 A 0.30251065 0.70485815 +pop_tetramer.pdb_186 6 12.010780 0.00000000 A 0.34806469 0.36350306 +pop_tetramer.pdb_187 8 15.999430 0.00000000 A 0.30398122 0.87950233 +pop_tetramer.pdb_188 1 1.007947 0.00000000 A 0.26445434 0.066021356 +pop_tetramer.pdb_189 1 1.007947 0.00000000 A 0.26445434 0.066021356 +pop_tetramer.pdb_190 1 1.007947 0.00000000 A 0.26445434 0.066021356 +pop_tetramer.pdb_191 1 1.007947 0.00000000 A 0.26445434 0.066021356 +pop_tetramer.pdb_192 1 1.007947 0.00000000 A 0.26445434 0.066021356 +pop_tetramer.pdb_193 1 1.007947 0.00000000 A 0.26445434 0.066021356 +pop_tetramer.pdb_194 1 1.007947 0.00000000 A 0.26445434 0.066021356 +pop_tetramer.pdb_195 1 1.007947 0.00000000 A 0.26445434 0.066021356 +pop_tetramer.pdb_196 1 1.007947 0.00000000 A 0.26445434 0.066021356 +MOL1_0 17 35.453200 0.00000000 A 0.33075278 1.1112708 +MOL1_1 6 12.010780 0.00000000 A 0.33795318 0.45538912 +MOL1_2 17 35.453200 0.00000000 A 0.33075278 1.1112708 +MOL1_3 17 35.453200 0.00000000 A 0.33075278 1.1112708 +MOL1_4 1 1.007947 0.00000000 A 0.21149936 0.0656888 + + +[ moleculetype ] +; Name nrexcl +pop_tetramer.pdb 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 pop_tetramer.pdb rtp pop_tetramer.pdb q -0.0 + 1 pop_tetramer.pdb_0 1 pop_tetramer.pdb C 1 0.64257002 12.010780 ; qtot 0.642570 + 2 pop_tetramer.pdb_1 1 pop_tetramer.pdb O 2 -0.54626000 15.999430 ; qtot 0.096310 + 3 pop_tetramer.pdb_2 1 pop_tetramer.pdb C 3 -0.14200000 12.010780 ; qtot -0.045690 + 4 pop_tetramer.pdb_3 1 pop_tetramer.pdb C 4 -0.07784000 9.994886 ; qtot -0.123530 + 5 pop_tetramer.pdb_4 1 pop_tetramer.pdb C 5 -0.12771000 9.994886 ; qtot -0.251240 + 6 pop_tetramer.pdb_5 1 pop_tetramer.pdb C 6 -0.00192000 12.010780 ; qtot -0.253160 + 7 pop_tetramer.pdb_6 1 pop_tetramer.pdb C 7 -0.07829000 12.010780 ; qtot -0.331450 + 8 pop_tetramer.pdb_7 1 pop_tetramer.pdb C 8 0.01034000 12.010780 ; qtot -0.321110 + 9 pop_tetramer.pdb_8 1 pop_tetramer.pdb C 9 -0.14803000 9.994886 ; qtot -0.469140 + 10 pop_tetramer.pdb_9 1 pop_tetramer.pdb C 10 0.13154000 12.010780 ; qtot -0.337600 + 11 pop_tetramer.pdb_10 1 pop_tetramer.pdb O 11 -0.32576999 15.999430 ; qtot -0.663370 + 12 pop_tetramer.pdb_11 1 pop_tetramer.pdb C 12 0.11551000 5.963098 ; qtot -0.547860 + 13 pop_tetramer.pdb_12 1 pop_tetramer.pdb C 13 -0.20756000 9.994886 ; qtot -0.755420 + 14 pop_tetramer.pdb_13 1 pop_tetramer.pdb C 14 -0.08163000 9.994886 ; qtot -0.837050 + 15 pop_tetramer.pdb_14 1 pop_tetramer.pdb C 15 -0.03902000 12.010780 ; qtot -0.876070 + 16 pop_tetramer.pdb_15 1 pop_tetramer.pdb C 16 -0.10835000 9.994886 ; qtot -0.984420 + 17 pop_tetramer.pdb_16 1 pop_tetramer.pdb C 17 -0.12223000 9.994886 ; qtot -1.106650 + 18 pop_tetramer.pdb_17 1 pop_tetramer.pdb C 18 -0.09718000 12.010780 ; qtot -1.203830 + 19 pop_tetramer.pdb_18 1 pop_tetramer.pdb C 19 -0.12223000 9.994886 ; qtot -1.326060 + 20 pop_tetramer.pdb_19 1 pop_tetramer.pdb C 20 -0.10835000 9.994886 ; qtot -1.434410 + 21 pop_tetramer.pdb_20 1 pop_tetramer.pdb C 21 0.14930999 9.994886 ; qtot -1.285100 + 22 pop_tetramer.pdb_21 1 pop_tetramer.pdb N 22 -0.57830000 11.990826 ; qtot -1.863400 + 23 pop_tetramer.pdb_22 1 pop_tetramer.pdb C 23 -0.11002000 5.963098 ; qtot -1.973420 + 24 pop_tetramer.pdb_23 1 pop_tetramer.pdb C 24 -0.12771000 9.994886 ; qtot -2.101130 + 25 pop_tetramer.pdb_24 1 pop_tetramer.pdb C 25 -0.07784000 9.994886 ; qtot -2.178970 + 26 pop_tetramer.pdb_25 1 pop_tetramer.pdb H 26 0.15528999 3.023841 ; qtot -2.023680 + 27 pop_tetramer.pdb_26 1 pop_tetramer.pdb H 27 0.14308000 3.023841 ; qtot -1.880600 + 28 pop_tetramer.pdb_27 1 pop_tetramer.pdb H 28 0.15806000 3.023841 ; qtot -1.722540 + 29 pop_tetramer.pdb_28 1 pop_tetramer.pdb H 29 0.04648000 3.023841 ; qtot -1.676060 + 30 pop_tetramer.pdb_29 1 pop_tetramer.pdb H 30 0.04648000 3.023841 ; qtot -1.629580 + 31 pop_tetramer.pdb_30 1 pop_tetramer.pdb H 31 0.04648000 3.023841 ; qtot -1.583100 + 32 pop_tetramer.pdb_31 1 pop_tetramer.pdb H 32 0.14121000 3.023841 ; qtot -1.441890 + 33 pop_tetramer.pdb_32 1 pop_tetramer.pdb H 33 0.14004000 3.023841 ; qtot -1.301850 + 34 pop_tetramer.pdb_33 1 pop_tetramer.pdb H 34 0.13920000 3.023841 ; qtot -1.162650 + 35 pop_tetramer.pdb_34 1 pop_tetramer.pdb H 35 0.13482000 3.023841 ; qtot -1.027830 + 36 pop_tetramer.pdb_35 1 pop_tetramer.pdb H 36 0.13482000 3.023841 ; qtot -0.893010 + 37 pop_tetramer.pdb_36 1 pop_tetramer.pdb H 37 0.13920000 3.023841 ; qtot -0.753810 + 38 pop_tetramer.pdb_37 1 pop_tetramer.pdb H 38 0.08587000 3.023841 ; qtot -0.667940 + 39 pop_tetramer.pdb_38 1 pop_tetramer.pdb H 39 0.31187999 3.023841 ; qtot -0.356060 + 40 pop_tetramer.pdb_39 1 pop_tetramer.pdb H 40 0.04450000 3.023841 ; qtot -0.311560 + 41 pop_tetramer.pdb_40 1 pop_tetramer.pdb H 41 0.04450000 3.023841 ; qtot -0.267060 + 42 pop_tetramer.pdb_41 1 pop_tetramer.pdb H 42 0.04450000 3.023841 ; qtot -0.222560 + 43 pop_tetramer.pdb_42 1 pop_tetramer.pdb H 43 0.14308000 3.023841 ; qtot -0.079480 + 44 pop_tetramer.pdb_43 1 pop_tetramer.pdb H 44 0.15528999 3.023841 ; qtot 0.075810 + 45 pop_tetramer.pdb_44 1 pop_tetramer.pdb C 45 0.68377000 12.010780 ; qtot 0.759580 + 46 pop_tetramer.pdb_45 1 pop_tetramer.pdb O 46 -0.60316998 15.999430 ; qtot 0.156410 + 47 pop_tetramer.pdb_46 1 pop_tetramer.pdb C 47 -0.13964000 12.010780 ; qtot 0.016770 + 48 pop_tetramer.pdb_47 1 pop_tetramer.pdb C 48 -0.09804000 9.994886 ; qtot -0.081270 + 49 pop_tetramer.pdb_48 1 pop_tetramer.pdb C 49 -0.12075000 9.994886 ; qtot -0.202020 + 50 pop_tetramer.pdb_49 1 pop_tetramer.pdb C 50 -0.00905000 12.010780 ; qtot -0.211070 + 51 pop_tetramer.pdb_50 1 pop_tetramer.pdb C 51 -0.07579000 12.010780 ; qtot -0.286860 + 52 pop_tetramer.pdb_51 1 pop_tetramer.pdb C 52 0.00664000 12.010780 ; qtot -0.280220 + 53 pop_tetramer.pdb_52 1 pop_tetramer.pdb C 53 -0.14323001 9.994886 ; qtot -0.423450 + 54 pop_tetramer.pdb_53 1 pop_tetramer.pdb C 54 0.12651999 12.010780 ; qtot -0.296930 + 55 pop_tetramer.pdb_54 1 pop_tetramer.pdb O 55 -0.32269001 15.999430 ; qtot -0.619620 + 56 pop_tetramer.pdb_55 1 pop_tetramer.pdb C 56 0.11211000 5.963098 ; qtot -0.507510 + 57 pop_tetramer.pdb_56 1 pop_tetramer.pdb C 57 -0.20442000 9.994886 ; qtot -0.711930 + 58 pop_tetramer.pdb_57 1 pop_tetramer.pdb C 58 -0.08194000 9.994886 ; qtot -0.793870 + 59 pop_tetramer.pdb_58 1 pop_tetramer.pdb C 59 -0.03837000 12.010780 ; qtot -0.832240 + 60 pop_tetramer.pdb_59 1 pop_tetramer.pdb C 60 -0.10959000 9.994886 ; qtot -0.941830 + 61 pop_tetramer.pdb_60 1 pop_tetramer.pdb C 61 -0.12304000 9.994886 ; qtot -1.064870 + 62 pop_tetramer.pdb_61 1 pop_tetramer.pdb C 62 -0.09378000 12.010780 ; qtot -1.158650 + 63 pop_tetramer.pdb_62 1 pop_tetramer.pdb C 63 -0.12304000 9.994886 ; qtot -1.281690 + 64 pop_tetramer.pdb_63 1 pop_tetramer.pdb C 64 -0.10959000 9.994886 ; qtot -1.391280 + 65 pop_tetramer.pdb_64 1 pop_tetramer.pdb C 65 0.15059000 9.994886 ; qtot -1.240690 + 66 pop_tetramer.pdb_65 1 pop_tetramer.pdb N 66 -0.57009000 11.990826 ; qtot -1.810780 + 67 pop_tetramer.pdb_66 1 pop_tetramer.pdb C 67 -0.10803000 5.963098 ; qtot -1.918810 + 68 pop_tetramer.pdb_67 1 pop_tetramer.pdb C 68 -0.12075000 9.994886 ; qtot -2.039560 + 69 pop_tetramer.pdb_68 1 pop_tetramer.pdb C 69 -0.09804000 9.994886 ; qtot -2.137600 + 70 pop_tetramer.pdb_69 1 pop_tetramer.pdb H 70 0.14286999 3.023841 ; qtot -1.994730 + 71 pop_tetramer.pdb_70 1 pop_tetramer.pdb H 71 0.14372000 3.023841 ; qtot -1.851010 + 72 pop_tetramer.pdb_71 1 pop_tetramer.pdb H 72 0.15792000 3.023841 ; qtot -1.693090 + 73 pop_tetramer.pdb_72 1 pop_tetramer.pdb H 73 0.04493000 3.023841 ; qtot -1.648160 + 74 pop_tetramer.pdb_73 1 pop_tetramer.pdb H 74 0.04493000 3.023841 ; qtot -1.603230 + 75 pop_tetramer.pdb_74 1 pop_tetramer.pdb H 75 0.04493000 3.023841 ; qtot -1.558300 + 76 pop_tetramer.pdb_75 1 pop_tetramer.pdb H 76 0.14262000 3.023841 ; qtot -1.415680 + 77 pop_tetramer.pdb_76 1 pop_tetramer.pdb H 77 0.13992000 3.023841 ; qtot -1.275760 + 78 pop_tetramer.pdb_77 1 pop_tetramer.pdb H 78 0.13963000 3.023841 ; qtot -1.136130 + 79 pop_tetramer.pdb_78 1 pop_tetramer.pdb H 79 0.13180999 3.023841 ; qtot -1.004320 + 80 pop_tetramer.pdb_79 1 pop_tetramer.pdb H 80 0.13180999 3.023841 ; qtot -0.872510 + 81 pop_tetramer.pdb_80 1 pop_tetramer.pdb H 81 0.13963000 3.023841 ; qtot -0.732880 + 82 pop_tetramer.pdb_81 1 pop_tetramer.pdb H 82 0.08228000 3.023841 ; qtot -0.650600 + 83 pop_tetramer.pdb_82 1 pop_tetramer.pdb H 83 0.31151000 3.023841 ; qtot -0.339090 + 84 pop_tetramer.pdb_83 1 pop_tetramer.pdb H 84 0.04547000 3.023841 ; qtot -0.293620 + 85 pop_tetramer.pdb_84 1 pop_tetramer.pdb H 85 0.04547000 3.023841 ; qtot -0.248150 + 86 pop_tetramer.pdb_85 1 pop_tetramer.pdb H 86 0.04547000 3.023841 ; qtot -0.202680 + 87 pop_tetramer.pdb_86 1 pop_tetramer.pdb H 87 0.14372000 3.023841 ; qtot -0.058960 + 88 pop_tetramer.pdb_87 1 pop_tetramer.pdb H 88 0.14286999 3.023841 ; qtot 0.083910 + 89 pop_tetramer.pdb_88 1 pop_tetramer.pdb C 89 0.67957002 12.010780 ; qtot 0.763480 + 90 pop_tetramer.pdb_89 1 pop_tetramer.pdb O 90 -0.60681999 15.999430 ; qtot 0.156660 + 91 pop_tetramer.pdb_90 1 pop_tetramer.pdb C 91 -0.14801000 12.010780 ; qtot 0.008650 + 92 pop_tetramer.pdb_91 1 pop_tetramer.pdb C 92 -0.09140000 9.994886 ; qtot -0.082750 + 93 pop_tetramer.pdb_92 1 pop_tetramer.pdb C 93 -0.12405000 9.994886 ; qtot -0.206800 + 94 pop_tetramer.pdb_93 1 pop_tetramer.pdb C 94 -0.01037000 12.010780 ; qtot -0.217170 + 95 pop_tetramer.pdb_94 1 pop_tetramer.pdb C 95 -0.07127000 12.010780 ; qtot -0.288440 + 96 pop_tetramer.pdb_95 1 pop_tetramer.pdb C 96 0.00954000 12.010780 ; qtot -0.278900 + 97 pop_tetramer.pdb_96 1 pop_tetramer.pdb C 97 -0.14277001 9.994886 ; qtot -0.421670 + 98 pop_tetramer.pdb_97 1 pop_tetramer.pdb C 98 0.12257000 12.010780 ; qtot -0.299100 + 99 pop_tetramer.pdb_98 1 pop_tetramer.pdb O 99 -0.32257000 15.999430 ; qtot -0.621670 + 100 pop_tetramer.pdb_99 1 pop_tetramer.pdb C 100 0.11004000 5.963098 ; qtot -0.511630 + 101 pop_tetramer.pdb_100 1 pop_tetramer.pdb C 101 -0.20449001 9.994886 ; qtot -0.716120 + 102 pop_tetramer.pdb_101 1 pop_tetramer.pdb C 102 -0.08596000 9.994886 ; qtot -0.802080 + 103 pop_tetramer.pdb_102 1 pop_tetramer.pdb C 103 -0.04969000 12.010780 ; qtot -0.851770 + 104 pop_tetramer.pdb_103 1 pop_tetramer.pdb C 104 -0.11490000 9.994886 ; qtot -0.966670 + 105 pop_tetramer.pdb_104 1 pop_tetramer.pdb C 105 -0.11812000 9.994886 ; qtot -1.084790 + 106 pop_tetramer.pdb_105 1 pop_tetramer.pdb C 106 -0.08680000 12.010780 ; qtot -1.171590 + 107 pop_tetramer.pdb_106 1 pop_tetramer.pdb C 107 -0.11812000 9.994886 ; qtot -1.289710 + 108 pop_tetramer.pdb_107 1 pop_tetramer.pdb C 108 -0.11490000 9.994886 ; qtot -1.404610 + 109 pop_tetramer.pdb_108 1 pop_tetramer.pdb C 109 0.15328000 9.994886 ; qtot -1.251330 + 110 pop_tetramer.pdb_109 1 pop_tetramer.pdb N 110 -0.57773000 11.990826 ; qtot -1.829060 + 111 pop_tetramer.pdb_110 1 pop_tetramer.pdb C 111 -0.11003000 5.963098 ; qtot -1.939090 + 112 pop_tetramer.pdb_111 1 pop_tetramer.pdb C 112 -0.12405000 9.994886 ; qtot -2.063140 + 113 pop_tetramer.pdb_112 1 pop_tetramer.pdb C 113 -0.09140000 9.994886 ; qtot -2.154540 + 114 pop_tetramer.pdb_113 1 pop_tetramer.pdb H 114 0.14815000 3.023841 ; qtot -2.006390 + 115 pop_tetramer.pdb_114 1 pop_tetramer.pdb H 115 0.14218999 3.023841 ; qtot -1.864200 + 116 pop_tetramer.pdb_115 1 pop_tetramer.pdb H 116 0.16261999 3.023841 ; qtot -1.701580 + 117 pop_tetramer.pdb_116 1 pop_tetramer.pdb H 117 0.04448000 3.023841 ; qtot -1.657100 + 118 pop_tetramer.pdb_117 1 pop_tetramer.pdb H 118 0.04448000 3.023841 ; qtot -1.612620 + 119 pop_tetramer.pdb_118 1 pop_tetramer.pdb H 119 0.04448000 3.023841 ; qtot -1.568140 + 120 pop_tetramer.pdb_119 1 pop_tetramer.pdb H 120 0.13900000 3.023841 ; qtot -1.429140 + 121 pop_tetramer.pdb_120 1 pop_tetramer.pdb H 121 0.13777000 3.023841 ; qtot -1.291370 + 122 pop_tetramer.pdb_121 1 pop_tetramer.pdb H 122 0.13270000 3.023841 ; qtot -1.158670 + 123 pop_tetramer.pdb_122 1 pop_tetramer.pdb H 123 0.13933000 3.023841 ; qtot -1.019340 + 124 pop_tetramer.pdb_123 1 pop_tetramer.pdb H 124 0.13933000 3.023841 ; qtot -0.880010 + 125 pop_tetramer.pdb_124 1 pop_tetramer.pdb H 125 0.13270000 3.023841 ; qtot -0.747310 + 126 pop_tetramer.pdb_125 1 pop_tetramer.pdb H 126 0.08796000 3.023841 ; qtot -0.659350 + 127 pop_tetramer.pdb_126 1 pop_tetramer.pdb H 127 0.31320000 3.023841 ; qtot -0.346150 + 128 pop_tetramer.pdb_127 1 pop_tetramer.pdb H 128 0.04245000 3.023841 ; qtot -0.303700 + 129 pop_tetramer.pdb_128 1 pop_tetramer.pdb H 129 0.04245000 3.023841 ; qtot -0.261250 + 130 pop_tetramer.pdb_129 1 pop_tetramer.pdb H 130 0.04245000 3.023841 ; qtot -0.218800 + 131 pop_tetramer.pdb_130 1 pop_tetramer.pdb H 131 0.14218999 3.023841 ; qtot -0.076610 + 132 pop_tetramer.pdb_131 1 pop_tetramer.pdb H 132 0.14815000 3.023841 ; qtot 0.071540 + 133 pop_tetramer.pdb_132 1 pop_tetramer.pdb C 133 0.67733997 12.010780 ; qtot 0.748880 + 134 pop_tetramer.pdb_133 1 pop_tetramer.pdb O 134 -0.60354000 15.999430 ; qtot 0.145340 + 135 pop_tetramer.pdb_134 1 pop_tetramer.pdb C 135 -0.13691001 12.010780 ; qtot 0.008430 + 136 pop_tetramer.pdb_135 1 pop_tetramer.pdb C 136 -0.08470000 9.994886 ; qtot -0.076270 + 137 pop_tetramer.pdb_136 1 pop_tetramer.pdb C 137 -0.12588000 9.994886 ; qtot -0.202150 + 138 pop_tetramer.pdb_137 1 pop_tetramer.pdb C 138 -0.01328000 12.010780 ; qtot -0.215430 + 139 pop_tetramer.pdb_138 1 pop_tetramer.pdb C 139 -0.06729000 12.010780 ; qtot -0.282720 + 140 pop_tetramer.pdb_139 1 pop_tetramer.pdb C 140 0.00746000 12.010780 ; qtot -0.275260 + 141 pop_tetramer.pdb_140 1 pop_tetramer.pdb C 141 -0.14794999 9.994886 ; qtot -0.423210 + 142 pop_tetramer.pdb_141 1 pop_tetramer.pdb C 142 0.12425000 12.010780 ; qtot -0.298960 + 143 pop_tetramer.pdb_142 1 pop_tetramer.pdb O 143 -0.32855001 15.999430 ; qtot -0.627510 + 144 pop_tetramer.pdb_143 1 pop_tetramer.pdb C 144 0.11286000 5.963098 ; qtot -0.514650 + 145 pop_tetramer.pdb_144 1 pop_tetramer.pdb C 145 -0.20230000 9.994886 ; qtot -0.716950 + 146 pop_tetramer.pdb_145 1 pop_tetramer.pdb C 146 -0.08334000 9.994886 ; qtot -0.800290 + 147 pop_tetramer.pdb_146 1 pop_tetramer.pdb C 147 -0.04330000 12.010780 ; qtot -0.843590 + 148 pop_tetramer.pdb_147 1 pop_tetramer.pdb C 148 -0.10936000 9.994886 ; qtot -0.952950 + 149 pop_tetramer.pdb_148 1 pop_tetramer.pdb C 149 -0.11983000 9.994886 ; qtot -1.072780 + 150 pop_tetramer.pdb_149 1 pop_tetramer.pdb C 150 -0.10167000 12.010780 ; qtot -1.174450 + 151 pop_tetramer.pdb_150 1 pop_tetramer.pdb C 151 -0.11983000 9.994886 ; qtot -1.294280 + 152 pop_tetramer.pdb_151 1 pop_tetramer.pdb C 152 -0.10936000 9.994886 ; qtot -1.403640 + 153 pop_tetramer.pdb_152 1 pop_tetramer.pdb C 153 0.14621000 9.994886 ; qtot -1.257430 + 154 pop_tetramer.pdb_153 1 pop_tetramer.pdb N 154 -0.53909999 11.990826 ; qtot -1.796530 + 155 pop_tetramer.pdb_154 1 pop_tetramer.pdb C 155 -0.09652000 5.963098 ; qtot -1.893050 + 156 pop_tetramer.pdb_155 1 pop_tetramer.pdb C 156 -0.12588000 9.994886 ; qtot -2.018930 + 157 pop_tetramer.pdb_156 1 pop_tetramer.pdb C 157 -0.08470000 9.994886 ; qtot -2.103630 + 158 pop_tetramer.pdb_157 1 pop_tetramer.pdb H 158 0.14796001 3.023841 ; qtot -1.955670 + 159 pop_tetramer.pdb_158 1 pop_tetramer.pdb H 159 0.13679001 3.023841 ; qtot -1.818880 + 160 pop_tetramer.pdb_159 1 pop_tetramer.pdb H 160 0.15538999 3.023841 ; qtot -1.663490 + 161 pop_tetramer.pdb_160 1 pop_tetramer.pdb H 161 0.04493000 3.023841 ; qtot -1.618560 + 162 pop_tetramer.pdb_161 1 pop_tetramer.pdb H 162 0.04493000 3.023841 ; qtot -1.573630 + 163 pop_tetramer.pdb_162 1 pop_tetramer.pdb H 163 0.04493000 3.023841 ; qtot -1.528700 + 164 pop_tetramer.pdb_163 1 pop_tetramer.pdb H 164 0.13828000 3.023841 ; qtot -1.390420 + 165 pop_tetramer.pdb_164 1 pop_tetramer.pdb H 165 0.14167000 3.023841 ; qtot -1.248750 + 166 pop_tetramer.pdb_165 1 pop_tetramer.pdb H 166 0.13331001 3.023841 ; qtot -1.115440 + 167 pop_tetramer.pdb_166 1 pop_tetramer.pdb H 167 0.13542999 3.023841 ; qtot -0.980010 + 168 pop_tetramer.pdb_167 1 pop_tetramer.pdb H 168 0.13542999 3.023841 ; qtot -0.844580 + 169 pop_tetramer.pdb_168 1 pop_tetramer.pdb H 169 0.13331001 3.023841 ; qtot -0.711270 + 170 pop_tetramer.pdb_169 1 pop_tetramer.pdb H 170 0.09089000 3.023841 ; qtot -0.620380 + 171 pop_tetramer.pdb_170 1 pop_tetramer.pdb H 171 0.31915000 3.023841 ; qtot -0.301230 + 172 pop_tetramer.pdb_171 1 pop_tetramer.pdb H 172 0.04546000 3.023841 ; qtot -0.255770 + 173 pop_tetramer.pdb_172 1 pop_tetramer.pdb H 173 0.04546000 3.023841 ; qtot -0.210310 + 174 pop_tetramer.pdb_173 1 pop_tetramer.pdb H 174 0.04546000 3.023841 ; qtot -0.164850 + 175 pop_tetramer.pdb_174 1 pop_tetramer.pdb H 175 0.13679001 3.023841 ; qtot -0.028060 + 176 pop_tetramer.pdb_175 1 pop_tetramer.pdb H 176 0.14796001 3.023841 ; qtot 0.119900 + 177 pop_tetramer.pdb_176 1 pop_tetramer.pdb C 177 0.12561999 5.963098 ; qtot 0.245520 + 178 pop_tetramer.pdb_177 1 pop_tetramer.pdb O 178 -0.42732000 15.999430 ; qtot -0.181800 + 179 pop_tetramer.pdb_178 1 pop_tetramer.pdb H 179 0.05264000 3.023841 ; qtot -0.129160 + 180 pop_tetramer.pdb_179 1 pop_tetramer.pdb H 180 0.05264000 3.023841 ; qtot -0.076520 + 181 pop_tetramer.pdb_180 1 pop_tetramer.pdb H 181 0.05264000 3.023841 ; qtot -0.023880 + 182 pop_tetramer.pdb_181 1 pop_tetramer.pdb C 182 -0.11540000 5.963098 ; qtot -0.139280 + 183 pop_tetramer.pdb_182 1 pop_tetramer.pdb C 183 0.18795000 12.010780 ; qtot 0.048670 + 184 pop_tetramer.pdb_183 1 pop_tetramer.pdb C 184 -0.11540000 5.963098 ; qtot -0.066730 + 185 pop_tetramer.pdb_184 1 pop_tetramer.pdb C 185 -0.11540000 5.963098 ; qtot -0.182130 + 186 pop_tetramer.pdb_185 1 pop_tetramer.pdb O 186 -0.44646999 15.999430 ; qtot -0.628600 + 187 pop_tetramer.pdb_186 1 pop_tetramer.pdb C 187 0.74567997 12.010780 ; qtot 0.117080 + 188 pop_tetramer.pdb_187 1 pop_tetramer.pdb O 188 -0.58228999 15.999430 ; qtot -0.465210 + 189 pop_tetramer.pdb_188 1 pop_tetramer.pdb H 189 0.05169000 3.023841 ; qtot -0.413520 + 190 pop_tetramer.pdb_189 1 pop_tetramer.pdb H 190 0.05169000 3.023841 ; qtot -0.361830 + 191 pop_tetramer.pdb_190 1 pop_tetramer.pdb H 191 0.05169000 3.023841 ; qtot -0.310140 + 192 pop_tetramer.pdb_191 1 pop_tetramer.pdb H 192 0.05169000 3.023841 ; qtot -0.258450 + 193 pop_tetramer.pdb_192 1 pop_tetramer.pdb H 193 0.05169000 3.023841 ; qtot -0.206760 + 194 pop_tetramer.pdb_193 1 pop_tetramer.pdb H 194 0.05169000 3.023841 ; qtot -0.155070 + 195 pop_tetramer.pdb_194 1 pop_tetramer.pdb H 195 0.05169000 3.023841 ; qtot -0.103380 + 196 pop_tetramer.pdb_195 1 pop_tetramer.pdb H 196 0.05169000 3.023841 ; qtot -0.051690 + 197 pop_tetramer.pdb_196 1 pop_tetramer.pdb H 197 0.05169000 3.023841 ; qtot -0.000000 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 178 1 0.13457 252005.673257 + 1 2 1 0.12252 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180.0000000 1.5341333 2 + 61 60 62 79 4 180.0000000 1.5341333 2 + 9 8 10 28 4 180.0000000 1.5341333 2 + 51 50 52 58 4 180.0000000 1.5341333 2 + 95 102 94 96 4 180.0000000 1.5341333 2 + 101 98 102 120 4 180.0000000 1.5341333 2 + 63 62 64 80 4 180.0000000 1.5341333 2 + 60 78 59 61 4 180.0000000 1.5341333 2 + 63 64 80 62 4 180.0000000 1.5341333 2 + 154 187 153 171 4 180.0000000 1.3946667 2 + 57 76 54 58 4 180.0000000 1.5341333 2 + 47 48 69 45 4 180.0000000 1.5341333 2 + 10 13 9 11 4 180.0000000 1.5341333 2 + 16 17 34 15 4 180.0000000 1.5341333 2 + 10 11 13 9 4 180.0000000 1.5341333 2 + 13 10 14 32 4 180.0000000 1.5341333 2 + 50 49 51 68 4 180.0000000 1.5341333 2 + + +[ moleculetype ] +; Name nrexcl +MOL1 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 MOL1 rtp MOL1 q -0.0 + 1 MOL1_0 1 MOL1 Cl 1 -0.11398000 35.453200 ; qtot -0.113980 + 2 MOL1_1 1 MOL1 C 2 0.22337000 9.994886 ; qtot 0.109390 + 3 MOL1_2 1 MOL1 Cl 3 -0.11398000 35.453200 ; qtot -0.004590 + 4 MOL1_3 1 MOL1 Cl 4 -0.11398000 35.453200 ; qtot -0.118570 + 5 MOL1_4 1 MOL1 H 5 0.11857000 3.023841 ; qtot -0.000000 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 2 1 0.17915 144269.526419 + 2 3 1 0.17915 144269.526419 + 2 4 1 0.17915 144269.526419 + 2 5 1 0.10939 309655.084322 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 3 2 5 1 116.5475863 445.222087 + 1 2 5 1 116.5475863 445.222087 + 3 2 4 1 116.5475863 445.222087 + 1 2 4 1 116.5475863 445.222087 + 1 2 3 1 116.5475863 445.222087 + 4 2 5 1 116.5475863 445.222087 + +[ system ] +; Name +FOO + +[ molecules ] +; Compound #mols +pop_tetramer.pdb 1 +MOL1 634 diff --git a/terphenyl_simulations/data/topology_manager/top_manager.pkl b/terphenyl_simulations/data/topology_manager/top_manager.pkl index 825282f21e722b6d32aa63101cd3b695cfc57d95..884ddfc5a4bcb95ec5a2562d7138aa296322bae1 100644 GIT binary patch delta 402 zcmZXOu}Z^00ES6(p;km3EY?Lsp+X^)GnY&5aCPwsoTTKEI}v&$!~|S~?%w3Z-O)uv zy7&sk!6$L>4LlP?i~sWTf5XrBy7|&~=HTve{n_bSi&Oig(^CgBlhd-e&~NtcS|-Gm zoYnE--g&S_%4IMhC^A7I#wqbh2pOc9(0~(0%x1M38KhmX-#ag| zS`EI|hwa%dJ!^Un+WiD}n!N;p-mu>FF*wqDom9i_V5nT~3qqm<`wvt5T7}*K delta 142 zcmdlXdYX^5fn}-#`$krF#>v_2ZzuCJsZO5Ek)mE&+M{4;o|0;0XquLsYG!6?o|bH3 zk!E0=Y-X8eXl|NpWM(;~cFJS}Min)_-28(0lA_Gq)FQotl%y#=$O5_fIS_%#^2~}X gYCxrv=dh|y-oz%(SiG5w(VJ;=J@X1i=F(C<0HXOV!~g&Q diff --git a/terphenyl_simulations/topology_manager.py b/terphenyl_simulations/topology_manager.py index 820b458..1681327 100644 --- a/terphenyl_simulations/topology_manager.py +++ b/terphenyl_simulations/topology_manager.py @@ -201,8 +201,10 @@ def add_force_field(self, ff_file, build_file, label): shutil.copy(ff_file, stored_filename) # Add to internal dictionary - if not stored_filename.split("/")[-1] in self.topology_dictionary[build_file_id][label]["topology_files"]: - self.topology_dictionary[build_file_id][label]["topology_files"].append( + if not "force_field_files" in self.topology_dictionary[build_file_id][label].keys(): + self.topology_dictionary[build_file_id][label]["force_field_files"] = [] + if not stored_filename.split("/")[-1] in self.topology_dictionary[build_file_id][label]["force_field_files"]: + self.topology_dictionary[build_file_id][label]["force_field_files"].append( stored_filename.split("/")[-1] ) self.save()