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CP4.csv
We can make this file beautiful and searchable if this error is corrected: It looks like row 2 should actually have 1 column, instead of 7 in line 1.
50 lines (50 loc) · 1.68 KB
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CP4.csv
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9.5
Atom,Type,Charge,Atom,Type,Charge,
C ,ca,-0.077,C ,ca,-0.074,-0.003
C1 ,ca,-0.1362,C1 ,ca,-0.1292,-0.007
C2 ,ca,0.4202,C2 ,ca,0.4212,-0.001
N ,nb,-0.655,N ,nb,-0.661,0.006
C3 ,ca,0.3668,C3 ,ca,0.3558,0.011
C4 ,ca,-0.1903,C4 ,ca,-0.1843,-0.006
Br ,br,-0.0581,Br ,br,-0.0371,-0.021
H ,ha,0.158,H ,ha,0.165,-0.007
H1 ,ha,0.178,H1 ,ha,0.176,0.002
H2 ,h4,0.0401,H2 ,h4,0.0441,-0.004
C5 ,c ,0.5696,C5 ,c ,0.5736,-0.004
N1 ,n ,-0.5439,N1 ,n ,-0.5529,0.009
C6 ,c3,0.0947,C6 ,c3,0.1137,-0.019
C7 ,c3,-0.0954,C7 ,c3,-0.1104,0.015
C8 ,c3,-0.0347,C8 ,c3,-0.0457,0.011
H3 ,hc,0.0537,H3 ,hc,0.0612,-0.0075
H4 ,hc,0.0537,H4 ,hc,0.0612,-0.0075
C9 ,c3,-0.0764,C9 ,c3,-0.0794,0.003
C10,c3,-0.0774,C10,c3,-0.0764,-0.001
H5 ,hc,0.0517,H5 ,hc,0.0357,0.016
H6 ,hc,0.0517,H6 ,hc,0.0357,0.016
C11,c3,-0.0864,C11,c3,-0.0924,0.006
H7 ,h1,0.0867,H7 ,h1,0.0767,0.01
H8 ,hc,0.0417,H8 ,hc,0.0557,-0.014
H9 ,hc,0.0417,H9 ,hc,0.0557,-0.014
H10,hc,0.0462,H10,hc,0.0587,-0.0125
H11,hc,0.0462,H11,hc,0.0587,-0.0125
H12,hn,0.3275,H12,hn,0.3345,-0.007
O ,o ,-0.6131,O ,o ,-0.6131,0
C12,c3,0.1262,C12,c3,0.1162,0.01
H13,hc,0.0477,H13,hc,0.0837,-0.036
C13,c3,-0.0891,C13,c3,-0.0971,0.008
H14,hc,0.0447,H14,hc,0.0697,-0.025
H15,hc,0.0447,H15,hc,0.0697,-0.025
H16,hc,0.0447,H16,hc,0.0697,-0.025
C14,c3,0.0934,C14,c3,0.0844,0.009
C15,c3,0.0471,C15,c3,0.0631,-0.016
C16,c2,0.5522,C16,c2,0.4112,0.141
N2 ,n2,-0.6499,N2 ,n2,-0.5019,-0.148
N3 ,nh,-0.8848,N3 ,n4,-0.8036,-0.0812
H17,hn,0.3938,H17,hn,0.4698,-0.076
H18,hn,0.3938,H18,hn,0.4698,-0.076
O1 ,os,-0.4076,O1 ,os,-0.3686,-0.039
H19,h1,0.0612,H19,h1,0.0932,-0.032
H20,h1,0.0612,H20,h1,0.0932,-0.032
H21,h1,0.0682,H21,h1,0.0902,-0.022
H22,h1,0.0682,H22,h1,0.0902,-0.022
H23,hn,0,H23,hn,0.4698,-0.4698