Clc1cc2O[B-]3(Oc2cc1Cl)c1ccc(cc1)[B-]1(Oc2c(O1)cc(c(c2)Cl)Cl)[n+]1ccc(-c2ncnc(-c4cc[n+](cc4)[B-]4(c5ccc([B-]6([n+]7ccc(-c8nc(-c9cc[n+]3cc9)ncn8)cc7)Oc3c(O6)cc(c(c3)Cl)Cl)cc5)Oc3c(O4)cc(c(c3)Cl)Cl)n2)cc1 203
C1COCCOc2ccccc2OCCOCCOCCOc2c(OCCO1)cc1Cc3cc4c(cc3Cc1c2)[C@H]1c2c([C@@H]4c3c1cc1c(c3)OCCOCCOCCOc3c(OCCOCCOCCO1)cccc3)cccc2 3277
C1COCCOc2ccccc2OCCOCCOCCOc2c(OCCO1)cc1Cc3cc4c(cc3Cc1c2)[C@H]1c2c([C@@H]4c3c1cc1c(c3)OCCOCCOCCOc3c(OCCOCCOCCO1)cccc3)cccc2 5959
CC1(C)c2ccc([nH]2)[C@]2(C)c3ccc(cc3)OCCOc3c4cccc3Cc3cccc(Cc5c(OCCOc6ccc([C@@](c7[nH]c1cc7)(C)c1ccc([nH]1)C(c1[nH]c2cc1)(C)C)cc6)c(ccc5)Cc1cc(C4)ccc1)c3 8671
CC1(C)c2ccc([nH]2)[C@]2(C)c3ccc(cc3)OCCOc3c4cccc3Cc3cccc(Cc5c(OCCOc6ccc([C@@](c7[nH]c1cc7)(C)c1ccc([nH]1)C(c1[nH]c2cc1)(C)C)cc6)c(ccc5)Cc1cc(C4)ccc1)c3 11319
c1cc2cc3cccc4c3cc2c(c1)/N=C/c1ccc(-c2nc3ccccc3nc2-c2ccc([nH]2)/C=N/c2cccc3c2cc2c(/N=C/c5[nH]c(-c6c(-c7[nH]c(/C=N/4)cc7)nc4ccccc4n6)cc5)cccc2c3)[nH]1 13964
O[C@H]1[C@@H]2OC[C@H]([C@@H]1O)O[C@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@H]1OC[C@@H](O[C@H]3OC[C@@H](O[C@H]4OC[C@@H](O[C@H]5OC[C@@H](O2)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]1O 16654
O[C@H]1[C@@H]2OC[C@H]([C@@H]1O)O[C@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@H]1OC[C@@H](O[C@H]3OC[C@@H](O[C@H]4OC[C@@H](O[C@H]5OC[C@@H](O2)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]1O 19216
O=C1C=C2Cc3cccc4c3OCCOc3ccc(cc3)OCCNC(=O)c3cccc(C(=O)NCCOc5ccc(OCCOc6c(CC(=C1)C2=O)cccc6CC1=CC(=O)C=C(C4)C1=O)cc5)c3 21637
Cc1cc2cc(c1NC(=O)c1cccc(c1)C(=O)Nc1c(C)cc(cc1C)C1(CCCCC1)c1cc(c(NC(=O)c3cc(C(=O)Nc4c(cc(C52CCCCC5)cc4C)C)ccc3)c(c1)C)C)C 23998
O=C1N2CN3[C@H]4[C@H]5N(C3=O)CN3C(=O)N6[C@@]7([C@]3(N(CN5C(=O)N4CN3[C@H]2[C@@H]2N1CN1C(=O)N4[C@]5([C@]1(C)N(CN2C3=O)C(=O)N5Cc1c(C4)cccc1)C)C(=O)N7Cc1c(C6)cccc1)C)C 26337
Oc1c2cccc1Cc1cccc(c1O)Cc1cccc(c1O)Cc1cccc(c1O)Cc1c(c(Cc3c(c(Cc4c(c(Cc5c(c(C2)ccc5)O)ccc4)O)ccc3)O)ccc1)O 28554
CC1(C)c2[nH]c(c3c2S/C(=C\2/SC=CS2)/S3)C(C)(C)c2[nH]c(c3c2S/C(=C\2/SC=CS2)/S3)C(c2[nH]c(C(c3[nH]c1c1S/C(=C\4/SC=CS4)/Sc31)(C)C)c1S/C(=C\3/SC=CS3)/Sc21)(C)C 30757
CC1(C)c2[nH]c(c3c2S/C(=C\2/SC=CS2)/S3)C(C)(C)c2[nH]c(c3c2S/C(=C\2/SC=CS2)/S3)C(c2[nH]c(C(c3[nH]c1c1S/C(=C\4/SC=CS4)/Sc31)(C)C)c1S/C(=C\3/SC=CS3)/Sc21)(C)C 32976
CC1(C)c2[nH]c(c3c2S/C(=C\2/SC=CS2)/S3)C(C)(C)c2[nH]c(c3c2S/C(=C\2/SC=CS2)/S3)C(c2[nH]c(C(c3[nH]c1c1S/C(=C\4/SC=CS4)/Sc31)(C)C)c1S/C(=C\3/SC=CS3)/Sc21)(C)C 35195
Brc1cc2Cc3cc(Br)cc(c3)Cc3cc(Br)cc(c3)Cc3cc(Br)cc(c3)Cc3cc(cc(Cc4cc(Cc5cc(Cc6cc(Cc(c1)c2)cc(Br)c6)cc(Br)c5)cc(Br)c4)c3)Br 37380
[O-][C@H]1[C@@H]2OC[C@H]([C@@H]1[O-])O[C@H]1OC[C@H]([C@@H]([C@H]1[O-])[O-])O[C@H]1OC[C@H]([C@@H]([C@H]1[O-])[O-])O[C@H]1OC[C@H]([C@@H]([C@H]1[O-])[O-])O[C@H]1OC[C@@H](O[C@H]3OC[C@@H](O[C@H]4OC[C@@H](O2)[C@H]([O-])[C@H]4[O-])[C@H]([O-])[C@H]3[O-])[C@H]([O-])[C@H]1[O-] 39704
[O-][C@H]1[C@@H]2OC[C@H]([C@@H]1[O-])O[C@H]1OC[C@H]([C@@H]([C@H]1[O-])[O-])O[C@H]1OC[C@H]([C@@H]([C@H]1[O-])[O-])O[C@H]1OC[C@H]([C@@H]([C@H]1[O-])[O-])O[C@H]1OC[C@@H](O[C@H]3OC[C@@H](O[C@H]4OC[C@@H](O2)[C@H]([O-])[C@H]4[O-])[C@H]([O-])[C@H]3[O-])[C@H]([O-])[C@H]1[O-] 41988
O[C@H]1[C@@H]2OC[C@H]([C@@H]1O)O[C@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@H]1OC[C@@H](O[C@H]3OC[C@@H](O[C@H]4OC[C@@H](O2)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]1O 44230
O[C@H]1[C@@H]2OC[C@H]([C@@H]1O)O[C@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@H]1OC[C@@H](O[C@H]3OC[C@@H](O[C@H]4OC[C@@H](O2)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]1O 46472
O[C@@H]1[C@H]2OC[C@@H]([C@H]1O)O[C@@H]1OC[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H](O[C@@H]3OC[C@H](O[C@@H]4OC[C@H](O2)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]1O 48726
O[C@@H]1[C@H]2OC[C@@H]([C@H]1O)O[C@@H]1OC[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H](O[C@@H]3OC[C@H](O[C@@H]4OC[C@H](O2)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]1O 50980
[c-]12c3c4c5c1[C@H]1c6c7[C@@H]2c2c8[C@@H]3c3c9[C@@H]4c4c%10[C@@H]5c5c1c1c6c6c%11c7c2c2c7c8c3c3c8c9c4c4c9c%10c5c5c1c1c6c6c%11c2c2c7c3c3c8c4c4c9c5c1c1c6c2c3c41 53154
[C@H]12c3c4c5c6c3c3c7c2c2c8c1c1c4c4c9c1c1c8c8c%10c2c2c7c7c3c3c6c6c%11c5[c-]4c4c%11c5c%11c6c3c3c7c6c2c%10c2c7c8c1c1c9c4c4c1c7c1c2c6c3c%11c1c54 55216
[C@H]12c3c4[c-]5c6c1c1c7c2c2c8c3c3c4c4c9c5c5c6c6c1c1c%10c7c7c2c2c8c8c3c3c4c4c9c9c5c5c6c1c1c6c%10c7c7c2c2c8c3c3c4c4c9c5c1c1c6c7c2c3c41 57270
N\1=C/c2cc3/C=N/CC/N=C/c4cc5/C=N/CC/N=C/c6cc(/C=N/CC1)cc(/C=N/CC/N=C/c1cc(/C=N/CC/N=C/c(c2)c3)cc(c1)/C=N/CC/N=C/c(c4)c5)c6 59313
N\1=C/c2cc3/C=N/CC/N=C/c4cc5/C=N/CC/N=C/c6cc(/C=N/CC1)cc(/C=N/CC/N=C/c1cc(/C=N/CC/N=C/c(c2)c3)cc(c1)/C=N/CC/N=C/c(c4)c5)c6 61356
c1ccc2c(c1)[C@@H]1c3c4[C@H]2c2c1cc(cc2)Oc1ccc2c(n1)nc(cc2)Oc1ccc2c(c1)Cc1cc(Oc5nc6nc(Oc(c3)cc4)ccc6cc5)ccc1C2 63386
O=C1OCCC[C@]2(C)c3ccc([nH]3)C(C)(C)c3ccc([nH]3)[C@](CCCOC(=O)c3[nH]c4c5[nH]c1cc5c1ccccc1c4c3)(c1[nH]c(C(c3[nH]c2cc3)(C)C)cc1)C 65369
C[C@H]1c2ccc3c(c2)[C@@H](C)c2ccc(c(c2)[C@H](c2cc4[C@H](c5cc1c(OCCOCCOCCOCCOc4cc2)cc5)C)C)OCCOCCOCCOCCO3 67329
O=C1NCc2c3ccccc3c(c3c2cccc3)CNC(=O)c2cccc(c2)C(=O)NCc2c3c(c(CNC(=O)c4cc1ccc4)c1ccccc21)cccc3 69278
IC#Cc1c2OCCOc3c4Cc2cc2c1OCCOc1c(C2)cc2Cc5cc6Cc(c4)c(c3C#CI)OCCOc6c(c5OCCOc2c1C#CI)C#CI 71157
c1cc2COc3ccc4c(c3)[C@@H]3c5c([C@H]4c4c3cccc4)ccc(c5)OCc3cccc(COc4cc5Cc6cc(OCc(c1)c2)ccc6Cc5cc4)c3 73051
O[C@H]1[C@@H]2OC[C@H]([C@@H]1O)O[C@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@H]1OC[C@@H](O[C@H]3OC[C@@H](O[C@H]4OC[C@@H](O2)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]1O 74973
O1CCOCCOc2ccc3cc2Cc2ccc(OCCOCC1)c(Cc1ccc4c(c1)Cc1cc(C3)c(OCCOCCOCCOCCO4)cc1)c2 76780
c1cc2COc3c4cccc3Cc3cccc(c3)Cc3cc(Cc5c(OCc(c1)c2)c(ccc5)Cc1cccc(c1)Cc1cc(C4)ccc1)ccc3 78593
O=C1C=C/C(=C/2\c3ccc([nH]3)/C(=C\3/C=CC(=O)C=C3)/c3ccc([nH]3)/C(=C\3/C=CC(=O)C=C3)/c3[nH]c(/C(=C/4\C=CC(=O)C=C4)/c4[nH]c2cc4)cc3)/C=C1 80392
Fc1c(F)c(C#C[C@]2(O)CC[C@@H]3[C@]2(C)CC[C@H]2[C@H]3CCc3c2cccc3)c(c(c1C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1cccc2)F)F 82183
Oc1c2/C=N/[C@@H]3CCCC[C@H]3/N=C/c3cccc(c3O)/C=N/[C@H]3[C@H](/N=C/c4c(c(/C=N/[C@H]5[C@H](/N=C/c1ccc2)CCCC5)ccc4)O)CCCC3 83966
[SiH3]C#Cc1cc2c3c(c1)c1nc4c(ccc(c4nc1c1c3c(c3c2nc2c(ccc(c2n3)C#C[SiH3])C#C[SiH3])cc(c1)C#C[SiH3])C#C[SiH3])C#C[SiH3] 85715
O=C1NCCC(=O)NCC(=O)N2CCC[C@H]2C(=O)NCCC(=O)NCC(=O)NCCC(=O)NCC(=O)N2[C@H](C(=O)NCCC(=O)NC1)CCC2 87416
C1C[C@H]2CO[C@@H]1O[C@H]1CC[C@H](OC1)O[C@H]1CC[C@H](OC1)O[C@H]1CC[C@H](OC1)O[C@H]1CC[C@@H](O[C@H]3CC[C@@H](O[C@H]4CC[C@@H](O2)OC4)OC3)OC1 89154
[NH2+]1Cc2cc3C[NH2+]Cc4cccc(n4)C[NH2+]Cc4cc(C[NH2+]Cc5nc(C1)ccc5)cc(C[NH2+]Cc1nc(C[NH2+]Cc(c2)c3)ccc1)c4 90827
Oc1c2cccc1Sc1cccc(c1O)Sc1cccc(c1O)Sc1c(c(Sc3c(c(Sc4c(c(S2)ccc4)O)ccc3)O)ccc1)O 92442
Oc1c2cccc1Cc1cccc(c1O)Cc1cccc(c1O)Cc1c(c(Cc3c(c(Cc4c(c(C2)ccc4)O)ccc3)O)ccc1)O 94063
Oc1c2Cc3cc(Cc4cc(Cc5cc(Cc(c2)c2c1CNCO2)c(O)c1c5OCNC1)c(c1c4OCNC1)O)c(c1c3OCNC1)O 95680
O=P1Oc2c3Cc4c(O1)c(C)c1c(c4)Cc4cc5Cc6cc7Cc(c3)c(c2C)OP(=O)Oc7c(c6OP(=O)Oc5c(c4OP(=O)O1)C)C 97307
c1sc2c(c1)c1c(s2)sc2c1c1c(c3c2c2sc4c(c2c2c3sc3c2c2c(s3)scc2)c2c(s4)scc2)sc2c1c1ccsc1s2 98934
O=C1c2cc3O[B-]4(Oc3cc2C(=O)c2c1cc1O[B-]3(Oc1c2)Oc1c(O3)cc2c(c1)cccc2)Oc1c(O4)cc2c(c1)cccc2 100509
O=C1c2cc3O[B-]4(Oc3cc2C(=O)c2c1cc1O[B-]3(Oc1c2)Oc1c(O3)cc2c(c1)cccc2)Oc1c(O4)cc2c(c1)cccc2 102072
O1CCOCCOc2cccc3c2cccc3OCCOCCOCCOCCOc2c3c(c(OCCOCC1)ccc3)ccc2 103605
C1=CC2=CC=C3C4=C(C=CC(=C1)[C+]24)N[Si-2]12(O3)(NC3=C4C(=CC=C5[C+]4C(=CC=C5)C=C3)O2)NC2=C3C(=CC=C4[C+]3C(=CC=C4)C=C2)O1 105196
CN1c2cccc(n2)Nc2ncnc(c2)N(C)c2cccc(n2)Nc2cc(N(c3nc(Nc4cc1ncn4)ccc3)C)ncn2 106743
c1cc2c(s1)c1c3c4c2c2ccccc2c2c4c4c5c3c(c3c1scc3)c1ccccc1c5c1c(c4c3c2ccs3)scc1 108260
O=C1Nc2cccc(c2)C[N@@]2CCOCCOCC[N@](Cc3cc(NC(=O)c4cc1ccc4)ccc3)CCOCCOCC2 109744
O=C1NC(=O)c2cccc(c2)C(=O)NC(=O)c2cccc(c2)C(=O)NC(=O)c2cc(C(=O)NC(=O)c3cc1ccc3)ccc2 111235
O=C1CCOC(=O)CN(C)C(=O)[C@@H]2CSSC[C@H](N(C(=O)[C@@H](N1)C)C)C(=O)N(C)CC(=O)OCCC(=O)N[C@H](C(=O)N2C)C 112744
C[C@@H]1C/C=C/O[C@@]2(C)Oc3c(C2=O)c2c(O)cc(c(c2c(c3C)O)O)NC(=O)/C(=C\C=C\[C@@H]([C@@H]([C@H]([C@H]([C@H](C1)C)O)C)O)C)/C 114275
C[C@@H]1C/C=C/O[C@@]2(C)Oc3c(C2=O)c2C(=O)C=C(C(=O)c2c(c3C)O)NC(=O)/C(=C\C=C\[C@@H]([C@@H]([C@H]([C@H]([C@H](C1)C)O)C)O)C)/C 115807
Brc1c2OCOc3c4Cc2cc2c1OCOc1c(C2)cc2c(c1Br)OCOc1c(C2)cc2Cc(c4)c(c3Br)OCOc2c1Br 117292
Oc1ccc2cc1Cc1ccc(c(c1)Cc1ccc3c(Cc4cc(C2)c(OCCOCCOCCOCCO3)cc4)c1)O 118770
O=C1NCCOc2ccc(cc2)OCCOCCOCCOCCOc2ccc(OCCNC(=O)c3cc1ccc3)cc2 120206
Fc1c(F)c(F)c2c(c1F)c1nc3n4[BH-]5n1c2nc1-c2c(-c([n+]51)nc4c1c3c(F)c(F)c(c1F)F)c(F)c(c(c2F)F)F 121675
c1cc2nc(c1)Nc1ncnc(c1)Nc1cccc(n1)Nc1cc(Nc3nc(Nc4cc(N2)ncn4)ccc3)ncn1 123120
c1cc2ccc1Nc1ccc(cc1)Oc1nnc(nn1)Oc1ccc(Nc3ccc(Oc4nnc(O2)nn4)cc3)cc1 124531
c1cc2ccc1Cc1ccc(cc1)Cc1ccc(cc1)Cc1ccc(Cc3ccc(Cc4ccc(C2)cc4)cc3)cc1 125942
c1cc2c3cccc4c3c3c5c2c(c1)c1cccc2c1c5c1c5c3c3c4cccc3c3c5c(c4c1c2ccc4)ccc3 127359
c1cc2c3cccc4c3c3c5c2c(c1)c1cccc2c1c5c1c5c3c3c4cccc3c3c5c(c4c1c2ccc4)ccc3 128776
c1cc2Cc3cccc(c3)Cc3cccc(c3)Cc3cccc(Cc4cc(Cc5cc(Cc(c1)c2)ccc5)ccc4)c3 130189
O=C1CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H]2N(C(=O)[C@H]3N(C(=O)CN1)CCC3)CCC2 131619
CC1(C)c2ccc([nH]2)Cc2ccc([nH]2)C(C)(C)c2ccc([nH]2)Cc2[nH]c(C(c3[nH]c(Cc4[nH]c1cc4)cc3)(C)C)cc2 133058
C1C[C@H]2CO[C@@H]1O[C@H]1CC[C@H](OC1)O[C@H]1CC[C@H](OC1)O[C@H]1CC[C@@H](O[C@H]3CC[C@@H](O[C@H]4CC[C@@H](O2)OC4)OC3)OC1 134521
c1ccc2c(c1)c1[N-]c3n4[SiH2-2]56n1c2[N-]c1n5c(c2c1cccc2)[N-]c1n6c([N-]c4c2c3cccc2)c2c1cccc2 135956
O=C1NCC(=O)NCC(=O)N[C@@H]2CCCCNC(=O)[C@H](NC(=O)[C@H](CC1)NC(=O)[C@@H]1CCCN1C(=O)CNC2=O)C 137359
Oc1c2cccc1Cc1cccc(c1O)Cc1cccc(c1O)Cc1c(c(Cc3c(c(C2)ccc3)O)ccc1)O 138736
Oc1c2Cc3cc(Cc4cc(Cc5cc(Cc(c2)c(c1C)O)c(O)c(c5O)C)c(c(c4O)C)O)c(c(c3O)C)O 140089
Oc1c2Cc3cc(Cc4cc(Cc5cc(Cc(c2)c(c1Br)O)c(O)c(c5O)Br)c(c(c4O)Br)O)c(c(c3O)Br)O 141446
Oc1c(O)c2Cc3cc(Cc4cc(Cc5cc(Cc(c1O)c2)c(O)c(c5O)O)c(c(c4O)O)O)c(c(c3O)O)O 142803
O=C1O[C@]2(c3c1cccc3)c1cc3c(cc1Oc1c2cccc1)Oc1c([C@]23OC(=O)c3c2cccc3)cccc1 144158
O=C1C[NH2+]Cc2ccc(cc2)C[NH2+]CC(=O)NCCNC(=O)C[NH2+]Cc2ccc(C[NH2+]CC(=O)NCCN1)cc2 145519
O=C1CCCCCCCCC(=O)Nc2ccc(cc2)CNC(=O)c2cc(C(=O)NCc3ccc(N1)cc3)ccc2 146864
O1CCOCCSC2=C(SCCOCCOCCSC3=C(SCC1)S/C(=C\1/SC=CS1)/S3)S/C(=C/1\SC=CS1)/S2 148217
Cc1c2Cc3c(C)cc(c(c3C)Cc3c(C)cc(c(Cc4c(c(Cc1c(cc2C)C)c(C)cc4C)C)c3C)C)C 149580
C1Oc2cc3OCOc4c5Cc3cc2Cc2c(O1)cc1OCOc3c(Cc1c2)cc1Cc(c5)c(c4)OCOc1c3 150927
c1ccc2c(c1)N1CN(C2)c2c(C1)c1N3CN(Cc1c1c2CN2CN1Cc1c2cccc1)c1c(C3)cccc1 152277
c1ccc2c(c1)c1cc3cc4cc5c(cc4cc3cc1c1c2cccc1)c1ccccc1c1c5cccc1 153586
c1ccc2-c3ccccc3C34C(c2c1)(c1ccccc1-c1c4cccc1)c1ccccc1-c1c3cccc1 154866
O=P12c3c(Oc4c2cccc4)c2Oc4ccccc4P4(=O)c2c(c3Oc2c1cccc2)Oc1c4cccc1 156147
O=C1NCC(=O)NCC(=O)O[C@H](C)CC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NC1 157437
O=C1N2CN3[C@H]4[C@H]5N(C3=O)Cc3c(CN5C(=O)N4CN4[C@H]2[C@@H]2N1Cc1ccccc1CN2C4=O)cccc3 158737
O1[CH-]COCCOc2cccc(c2)OCCOCCOCCOCCOc2cc(OCCOCC1)ccc2 160006
O1CCOCCOc2cccc(c2)OCCOCCOCCOCCOc2cc(OCCOCC1)ccc2 161271
C[C@H]1OC2=N[C@@H]1C(=O)NCc1scc(n1)C(=O)NCC1=N[C@H](C(=O)NCc3nc(C(=O)NC2)cs3)[C@H](O1)C 162575
CN1CCc2c3[C@@H]1Cc1cccc(c1)Oc1ccc(cc1)C[C@H]1c4cc(Oc3ccc2)ccc4CCN1C 163861
O=C1NCC(=O)N2CCC[C@H]2c2scc(n2)C(=O)NCC(=O)N2[C@H](C(=O)NCC3=N[C@H]1[C@@H](C)O3)CCC2 165162
c1cc2cc(c1)oc1cc3ccccc3cc1oc1cc(oc3c(o2)cc2ccccc2c3)ccc1 166404
c1cc2[n-]c1[CH+]c1ccc([n-]1)[CH+]c1ccc([nH]1)[CH+]c1ccc([CH+]c3[n-]c([CH+]c4[nH]c([CH+]2)cc4)cc3)[n-]1 167659
[SiH3]C#Cc1c2cc3c(cc2c(c2c1cc1c(c2)c(F)c(c(c1F)F)F)C#C[SiH3])c(F)c(c(c3F)F)F 168888
[Se]1Cc2cccc(c2)C[Se]Cc2cccc(c2)C[Se]Cc2cc(C[Se]Cc3cc(C1)ccc3)ccc2 170109
Oc1cc(O)c2cc1Cc1cc(Cc3cc(Cc4cc(C2)c(O)cc4O)c(cc3O)O)c(cc1O)O 171326
O=C1NCCCCNC(=O)c2cccc(n2)C(=O)NCCCCNC(=O)COc2cc(OC1)ccc2 172535
O1Cc2cccc(c2)COCc2cccc(c2)COCc2cc(COCc3cc(C1)ccc3)ccc2 173742
O1BO[B-]2(OB1)Oc1c(-c3c(O2)c2c(cc3)ccc3c2cccc3)ccc2c1c1ccccc1cc2 174959
N#Cc1c2[C@@H]3c4ccccc4[C@H](c2cc2c1[C@@H]1c4ccccc4[C@H]2c2c1cccc2)c1c3cccc1 176187
Cl[C@]12C[C@]([C@@H]3[C@H]1C[C@H]1[C@@H](C3)[C@@]3(C[C@@]1(Cl)c1c3nc3c(n1)cccc3)Cl)(c1c2nc2ccccc2n1)Cl 177442
C[Si]1(C)c2cccc(c2)[Si](C)(C)c2cccc(c2)[Si](c2cc([Si](c3cc1ccc3)(C)C)ccc2)(C)C 178677
C1=CC2=N/C/1=C\c1ccc([nH]1)/C=c\1/cc/c(=C/C3=N/C(=C\c4[nH]c(/C=c/5\[nH]/c(=C\2)/cc5)cc4)/C=C3)/[nH]1 179934
C1=C=[C-]c2cccc3c2cc2c(cccc2c3)[C-]=C=C=[C-]c2c3cc4c([C-]=1)cccc4cc3ccc2 181159
C1=C=[C-]c2cccc3c2cc2c(cccc2c3)[C-]=C=C=[C-]c2c3cc4c([C-]=1)cccc4cc3ccc2 182384
c1ccc2c(-c3nc4ccccc4nc3-c3c(C42c2ccccc2-c2c4cccc2)cccc3)c1 183595
c1cc2ccc1Cc1ccc(cc1)Cc1ccc(cc1)Cc1ccc(Cc3ccc(C2)cc3)cc1 184771
c1cc2c3cccc4c3c3c5c2c(c1)c1cccc2c1n5c1c3c3c4cccc3c3c1c2ccc3 185951
c1cc2Cc3cccc(c3)Cc3cccc(c3)Cc3cc(Cc4cc(Cc(c1)c2)ccc4)ccc3 187129
c1ccc2c(c1)c1cc3cc4c(cc3cc1c1c2cccc1)c1ccccc1c1c4cccc1 188304
c1ccc2c(c1)c1cc3cc4c(cc3cc1c1c2cccc1)c1ccccc1c1c4cccc1 189447
c1ccc2c(c1)[C@@H]1c3c([C@H]2c2c1cccc2)cc1c(c3)[C@@H]2c3c([C@H]1c1c2cccc1)cccc3 190614
O=C1N[C@@H]2[C@@H]3N1Cc1c(ccc(c1CN3C(=O)N2)C#Cc1ccncc1)C#Cc1ccncc1 191769
O=C1N[C@@H]2[C@@H]3N1Cc1c(ccc(c1CN3C(=O)N2)C#Cc1cccnc1)C#Cc1cccnc1 192924
O=C1NCCNCCNC(=O)c2cccc(n2)C(=O)NCCNCCNC(=O)c2nc1ccc2 194065
O=C1NC(=O)c2c3c1cc(Cl)c1c3c(c(c2)Cl)c2c3c1c(Cl)cc1c3c(cc2Cl)C(=O)NC1=O 195224
C1CNCc2cccc3c2SCCSc2c(CNCCN1)cccc2CNCCNCCNC3 196361
B1Oc2c3cccc2Cc2cccc4c2OBOc2c(Cc5c(O1)c(C3)ccc5)cccc2C4 197506
O=C1NC(=O)c2cccc(c2)C(=O)NC(=O)c2cc(C(=O)NC(=O)c3cc1ccc3)ccc2 198656
c1ccc2-c3ccc(-c4ccccc4-c4ccc(/C=C\c5ccc(-c2c1)cc5)cc4)cc3 199770
c1cc2cc(c1)Cc1cccc3c1OP1Oc4c(C2)cccc4Cc2c(O1)c(C3)ccc2 200849
[SiH3]C#Cc1c2cc3cc4ccccc4cc3cc2c(c2c1cc1ccccc1c2)C#C[SiH3] 201933
[OH2+]c1c2cccc1Cc1cccc(c1[OH2+])Cc1c(c(Cc3c(c(C2)ccc3)[OH2+])ccc1)[OH2+] 203032
[O-]c1c2cccc1Cc1cccc(c1[O-])Cc1c(c(Cc3c(c(C2)ccc3)[O-])ccc1)[O-] 204121
[O-]c1c2cccc1Cc1cccc(c1O)Cc1c(c(Cc3c(c(C2)ccc3)O)ccc1)O 205201
[O-][C@@H]1[C@H]2O[C@@]32Cc2cccc(c2)Cc2cccc(Cc4cc(C[C@]5([C@H]1O5)C3=O)ccc4)c2 206304
Oc1c2cccc1Sc1cccc(c1O)Sc1c(c(Sc3c(c(S2)ccc3)O)ccc1)O 207381
Oc1c2cccc1Cc1cccc(c1O)Cc1c(c(Cc3c(c(C2)ccc3)O)ccc1)O 208462
Oc1c2c[c-]cc1Cc1cccc(c1O)Cc1c(c(Cc3c(c(C2)ccc3)O)ccc1)O 209542
O=c1[nH]c(=O)c2c1c(C#Cc1ccccc1)c1c(=O)[nH]c(=O)c1c2C#Cc1ccccc1 210629
O=C1NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NC1 211710
O1Cc2cccc(c2)Cc2cccc(c2)COCc2cc(Cc3cc(C1)ccc3)ccc2 212785
Cc1cc2cc(c1)Cc1cccc(c1O)Cc1cc(Cc3c(c(C2)ccc3)O)cc(c1)C 213864
Cc1cc2Cc3cc(C)cc(c3)Cc3cc(cc(Cc4cc(Cc(c1)c2)cc(C)c4)c3)C 214945
C[C@@H]1c2cccc(c2)[C@H](C)c2cccc(c2)[C@@H](c2cc([C@@H](c3cc1ccc3)C)ccc2)C 216043
CN1CC[C@@]23[C@]41c1cccc5c1c([C@]4(O)[C@@H](C2)c1c(C3=O)cc2c(n1)cccc2)ccc5 217142
CC1(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(c2[nH]c(C(c3[nH]c1cc3)(C)C)cc2)(C)C 218241
C1COCCOc2ccccc2OCCOCCOCCOc2c(OCCO1)cccc2 219306
C1COCCOc2cccc(c2)OCCOCCOCCOc2cc(OCCO1)ccc2 220373
Brc1cc2Cc3cc(Br)cc(c3)Cc3cc(cc(Cc4cc(Cc(c1)c2)cc(Br)c4)c3)Br 221458
c1ccc2c(c1)c1nc3c4ccccc4c4n3[BH-]3n1c2nc1-c2ccccc2-c([n+]31)n4 222549
c1ccc2c(c1)c1nc3=[N+]4[BH-]5n1c2n[c+]1[N+]5=c(c2c1cccc2)nc4c1c3cccc1 223610
c1ccc2c(c1)c1[n-]c3n4[BH-]5n1c2[n-]c1n5c(c2c1cccc2)[n-]c4c1c3cccc1 224669
c1ccc2c(c1)c1N=c3n4[BH-]5n1c2[N-]c1n5c(c2c1cccc2)N=c4c1c3cccc1 225724
[SiH3]C#C[c-]1c2sc3c(c2c2c1cccc2)sc1c3sc2c1c1c([c-]2C#C[SiH3])cccc1 226784
Oc1c2cccc1Cc1cccc(c1O)Cc1c(c(Cc3cc(C2)ccc3)ccc1)O 227831
O=C1NC(=O)C2=C1S[C@]13C(=O)NC(=O)[C@]3(S2)[C@H]2c3c([C@]1(Br)c1ccccc21)cccc3 228900
IC#Cc1ccc(cc1)C#Cc1c(F)cc(c(c1F)C#Cc1ccc(cc1)C#CI)F 229947
IC#Cc1ccc(cc1)C#Cc1c(F)cc(c(c1F)C#Cc1ccc(cc1)C#CI)F 230993
C[C@@H]1CC[C@]2([C@@H](C1)C1=CC(=O)[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C 232087
C[C@@H]1CC[C@]2([C@@H](C1)C1=CC(=O)[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C 233179
C1=CC2=CC=C3C4=C(C=CC(=C1)[C+]24)O[B@@-]1(O3)OC2=CC=C3[C+]4C2=C(O1)C=CC4=CC=C3 234250
C1=CC2=CC=C3C4=C(C=CC(=C1)[C+]24)O[B@@-]1(N3)NC2=CC=C3[C+]4C2=C(O1)C=CC4=CC=C3 235321
C1=CC2=CC=C3C4=C(C=CC(=C1)[C+]24)O[B@@-]1(N3)NC2=C3C(=CC=C4[C+]3C(=CC=C4)C=C2)O1 236394
C1=CC2=CC=C3C4=C(C=CC(=C1)[C+]24)O[B@-]1(O3)OC2=CC=C3[C+]4C2=C(O1)C=CC4=CC=C3 237464
C1=CC2=CC=C3C4=C(C=CC(=C1)[C+]24)O[B@-]1(N3)NC2=C3C(=CC=C4[C+]3C(=CC=C4)C=C2)O1 238536
C1=CC2=CC=C3C4=C(C=CC(=C1)[C+]24)N[B@@-]1(O3)NC2=C3C(=CC=C4[C+]3C(=CC=C4)C=C2)O1 239609
C1=CC2=CC=C3C4=C(C=CC(=C1)[C+]24)N[B@-]1(O3)NC2=C3C(=CC=C4[C+]3C(=CC=C4)C=C2)O1 240681
c1ccc2c(c1)c1cc3c(cc1c1c2cccc1)c1ccccc1c1c3cccc1 241722
c1ccc2c(c1)c(C#Cc1ccccc1)c1c(c2C#Cc2ccccc2)cccc1 242731
c1ccc2c(c1)[C-]=C=C=[C-]c1ccccc1[C-]=C=C=[C-]c1c([C-]=C=C=[C-]2)cccc1 243761
c1cc2/N=N/c3cccc(c3)Cc3cccc(/N=N/c4cc(Cc(c1)c2)ccc4)c3 244776
[SiH3]C#Cc1c2ccc3c4c2c(c2c1cccc2)ccc4c(c1c3cccc1)C#C[SiH3] 245795
[O-]c1c2cccc1Cc1cccc(c1)Cc1c(c(Cc3cc(C2)ccc3)ccc1)[O-] 246812
Oc1c2cccc1Sc1cccc(c1)Sc1c(c(Sc3cc(S2)ccc3)ccc1)O 247821
Oc1c2cccc1Cc1cccc(c1O)Cc1cc(Cc3cc(C2)ccc3)ccc1 248832
Oc1c2cccc1Cc1cccc(c1)Cc1c(c(Cc3cc(C2)ccc3)ccc1)O 249841
O=C1c2cccc(c2)Cc2cccc(c2)C(=O)c2cc(Cc3cc1ccc3)ccc2 250852
O=C1NC(=O)c2c3c1ccc1c3c(cc2)c2c3c1ccc1c3c(cc2)C(=O)NC1=O 251869
O=C1N2CNCN1Cc1cccc(n1)CN1C(=O)N(Cc3nc(C2)ccc3)CNC1 252880
O=C1CNNC(=O)CNNC(=O)CNNC(=O)CNNC(=O)CNNC(=O)CNN1 253889
O1[Si@@H]2O[Si@H]3O[Si@H]4O[Si@H]5O[Si@@H](O2)O[Si@H]2O[Si@@H]1O[Si@@H]1O[Si@H](O[Si@H](O2)O5)O[Si@H](O4)O[Si@H](O3)O1 254968
Clc1nc2Nc3cccc(c3)Nc3nc(nc(Nc4cc(Nc(n1)n2)ccc4)n3)Cl 255993
Cc1ccc2c(c1)Cc1cc(C)ccc1OP1(O2)Oc2c(O1)c(Cl)c(c(c2Cl)Cl)Cl 257014
C[N@@H+]1Cc2ccc([nH]2)Cc2ccc([nH]2)C[N@H+](Cc2[nH]c(Cc3[nH]c(C1)cc3)cc2)C 258053
C[C@@H]1c2ccc([nH]2)C(C)(C)c2ccc([nH]2)[C@H](c2[nH]c(C(c3[nH]c1cc3)(C)C)cc2)C 259091
C[C@@H]1c2ccc([nH]2)C(C)(C)c2ccc([nH]2)[C@@H](c2[nH]c(C(c3[nH]c1cc3)(C)C)cc2)C 260130
C[C@@H]1CC[C@]2([C@@H](C1)C1=CC(=O)[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CCCC1(C)C)C 261182
C[C@@H]1CC[C@]2([C@@H](C1)C1=CC(=O)[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CCCC1(C)C)C 262234
Brc1cc2Cc3cccc(c3)Cc3cc(cc(Cc4cc(Cc(c1)c2)ccc4)c3)Br 263247
c1ccc2c(c1)c1Cc3c(-c1c1c2cccc1)c1ccccc1c1c3cccc1 264258
Oc1c2cccc1Cc1cccc(c1)Cc1cc(Cc3cc(C2)ccc3)ccc1 265232
O=C1c2c3OCCOCCOCCOCCOc4c1c(C(=N)c2ccc3)ccc4 266204
O=C1[C@@H]2CNC[C@H]1[C@H]1N[C@@H]2c2ccccc2OCCOCCOc2c1cccc2 267191
N/C(=C\1/C(=O)C[C@H]2[C@](C1=O)(O)C(=C1[C@H](C2)[C@](C)(O)c2c(C1=O)c(O)ccc2)O)/O 268200
CN1CC(=C)C(=O)[C@]2(C1)C[C@H]1[N@]([C@]32C(=O)c2c4c3cccc4ccc2)CCCC1 269196
CN1CC(=C)C(=O)[C@@]2(C1)C[C@@H]1[N@@]([C@@]32C(=O)c2c4c3cccc4ccc2)CCCC1 270196
C1=CS/C(=C/2\c3sc4c(-c5c(/C/4=C\4/SC=CS4)cccc5)c3-c3c2cccc3)/S1 271188
n1ncc2c(c1)cc1c(c2)cc2c(c1)c1cccc3c1c1c2cccc1cc3 272170
n1cc2nc(c1)oc1ccccc1oc1nc(oc3c(o2)cccc3)cnc1 273111
c1ccc2c(c1)[C@@H]1c3c([C@H]2[C@@H]2c4c([C@H]1c1c2cccc1)cccc4)cccc3 274074
c1ccc2c(-c3cc4c(cc3C2)ccc2c4cc3-c4ccccc4Cc3c2)c1 275019
c1ccc2c(-c3cc4c(cc3C2)ccc2c4cc3-c4ccccc4Cc3c2)c1 275964
c1ccc(cc1)C#Cc1cccc2c1[nH]c1c2ccc2c1[nH]c1c2cccc1 276910
c1ccc(cc1)C#Cc1c2ocnc2c(c2c1nco2)C#Cc1ccccc1 277851
c1ccc(cc1)C#Cc1c2ocnc2c(c2c1nco2)C#Cc1ccccc1 278792
c1cc2cc(c1)Oc1ncnc(n1)Oc1cc(Oc3nc(O2)ncn3)ccc1 279735
c1cc2cc(c1)Nc1ncnc(n1)Nc1cc(Nc3nc(N2)ncn3)ccc1 280678
c1cc2Sc3cccc(c3)Sc3cccc(Sc4cc(Sc(c1)c2)ccc4)c3 281621
c1cc2Nc3cccc(c3)Nc3cccc(Nc4cc(Nc(c1)c2)ccc4)c3 282568
c1cc2Cc3cccc(c3)Cc3cccc(Cc4cc(Cc(c1)c2)ccc4)c3 283511
c1cc2Cc3cccc(c3)Cc3ccc4-c5ccc(Cc(c1)c2)cc5Cc4c3 284455
[SiH3]C#Cc1c2nc3c(nc2c(c2c1cccc2)C#C[SiH3])c(Cl)c(c(c3Cl)Cl)Cl 285414
[SiH3]C#Cc1c2cc3sc(cc3cc2c(c2c1cc1cc(sc1c2)F)C#C[SiH3])F 286373
[SiH3]C#Cc1c2cc3ccccc3cc2c(c2c1cc1ccccc1c2)C#C[SiH3] 287326
[SiH3]C#C[c-]1c2sc3c(c2c2c1cccc2)sc1c3c2ccccc2[c-]1C#C[SiH3] 288285
O=[P@]12Oc3ccc4c(c3-c3c(O[P@](=O)(N1)N2)ccc1c3cccc1)cccc4 289243
O=C1c2cccc3c2Cc2c1cccc2OCCOCCOCCOCCO3 290179
O=C1NCCOc2ccccc2OCCNC(=O)COc2cc(OC1)ccc2 291116
O=C1NC(=O)c2c3c1c1ccccc1c1c3c(c3c2cccc3)C(=O)NC1=O 292063
O=C1C[C@@H]2[C@@]3(O1)[C@@H](O)[C@]14CC[C@]5([C@@H]([C@](O1)(C(=O)[C@@H]4CC[C@H]3C(O2)(C)C)O)C5)C 293057
Cc1cc2[nH]c1/C=c/1\[nH]/c(=C\c3[nH]c(/C=c/4\[nH]/c(=C\2)/cc4C)c(c3)C)/cc1C 294028
Cc1c(C)c2CC[n+]3c(-c2c2-c4[n+](CCc12)ccc1c4cccc1)cccc3 294979
C[C@H]1C[C@]2(C[C@H](C(=O)O2)O)C[C@@]2(O1)Oc1cc3COC(=O)c3c(c1C[C@@H]2C)O 295948
C[C@@H]1c2ccc([nH]2)[C@H](C)c2ccc([nH]2)[C@@H](c2[nH]c([C@@H](c3[nH]c1cc3)C)cc2)C 296926
CN1CC(=C)C(=O)[C@]2(C1)C[C@H]1[N@]([C@]32C(=O)c2c4c3cccc4ccc2)CSC1 297889
CC1=C/C/2=C/c3cc(c([nH]3)[CH+]c3[n-]c(/C=c/4\[nH]/c(=C\C1=N2)/c(C)c4)cc3C)C 298862
CC1(C)c2cccc3c2N2c4c1cccc4C(c1c2c(C3(C)C)ccc1)(C)C 299809
CC1(C)CCc2c(-c3c1cccc3)cc1c(-c3ccccc3C(CC1)(C)C)c2 300756
CC#Cc1c2cc3ccccc3cc2c(c2c1cc1ccccc1c2)C#CC 301695
c1ccc2c(c1)[nH]c1c2c2[nH]c3c(c2c2c1c1ccccc1[nH]2)cccc3 302646
c1ccc2c(c1)C=Cc1c(C32c2ccccc2-c2c3cccc2)cccc1 303556
c1ccc2-c3c(Cc2c1)c1-c2ccccc2Cc1c1-c2c(Cc31)cccc2 304469
O=C1OC2(c3c1cccc3)c1cc(Cl)c(cc1Oc1c2cc(Cl)c(c1)O)O 305384
O=C1Nc2cccc(c2)C(=O)Nc2cc(C(=O)Nc3cc1ccc3)ccc2 306297
O=C1NCc2scc(n2)C(=O)NCc2nc(C(=O)NCc3nc1cs3)cs2 307208
O=C1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]1[C@@H]2CCC1)C)C 308158
O1Cc2cccc(c2)COCc2cccc(COCc3cc(C1)ccc3)c2 309064
N#CC1=C2[C@H](CCc3c2cccc3)C[C@@]2(C1=N)C(=O)Nc1c2cc(C)cc1 309986
Clc1ccc2c(c1)cc1c(n2)C[C@H]2C[C@@H]1Cc1c2cc2c(n1)ccc(c2)Cl 310909
Br[C@@H]1[C@@H]2S[C@H](c3c1cc1ccccc1n3)[C@H](c1c2nc2ccccc2c1)Br 311839
Br[C@@H]1[C@@H]2C[C@H](c3c1cc1ccccc1n3)[C@H](c1c2nc2ccccc2c1)Br 312770
c1nc2ccc3c4c2c(n1)ccc4c1c2c3ccc3c2c(cc1)ncn3 313681
c1nc2-c3cc4CCc5cc([C@@]6(n2c1)N=CC=N6)c(CCc3cc4)cc5 314565
c1ccc2c(c1)ccc1c2c2c(cc1)ccc1c2c2cccnc2cc1 315440
c1ccc2c(c1)ccc1c2c2c(cc1)ccc1c2c2ccccc2cc1 316315
c1ccc2c(c1)c1c(s2)[cH-]c2c1cc1[cH-]c3c(c1c2)c1c(s3)cccc1 317204
c1ccc2c(c1)c1[cH-]c3c(c1s2)cc1c(c3)c2sc3c(c2[cH-]1)cccc3 318095
c1ccc2c(c1)/[C-]=[C-]\c1ccccc1[C-]=C=C=[C-]c1c(/[C-]=[C-]\2)cccc1 318995
c1ccc2c(-c3ccc4n3[SiH-]3(O2)Oc2ccccc2-c2n3c([CH+]4)cc2)c1 319885
c1cc2[nH]c(=c3[nH]c4cccc5c4c([nH]3)ccc5)[nH]c3c2c(c1)ccc3 320776
[nH+]1cc2ccc3c4c2c(c1)ccc4c1c2c3ccc3c2c(cc1)c[nH+]c3 321661
[SiH3]C#Cc1c2cc3sccc3cc2c(c2c1cc1ccsc1c2)C#C[SiH3] 322544
O=C1NC(=O)c2c3c1c1sccc1c1c3c(c3c2ccs3)C(=O)NC1=O 323429
O=C1N2Cc3ccccc3CN3[C@H]2[C@@H]2N1Cc1ccccc1CN2C3=O 324313
N1CCOc2ccccc2OCCNCCOc2c(OCC1)cccc2 325180
Fc1ccc2c(c1)c(=O)c1c([nH]2)cc2c(c1)[nH]c1c(c2=O)cc(cc1)F 326069
Clc1ccc2c(c1)[C@]1(C[C@@H]([C@]3(C1)C(=O)Nc1c3cc(Cl)cc1)O)C(=O)N2 326967
C\1=C\c2ccc(s2)[CH+]c2ccc(s2)/C=C\c2sc([CH+]c3sc1cc3)cc2 327858
C[C@]12[C@@]3(C)c4c([C@]2(C)c2c([C@]1(C)c1c3cccc1)cccc2)cccc4 328756
CC1(C)c2cccc3c2B2c4c1cccc4C(c1c2c(C3)ccc1)(C)C 329635
CC1(C)CCC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]1[C@@H]2CCC1)C)C 330546
c1ccc2c(c1)nc1c(c2)C[C@H]2C[C@@H]1Cc1c2nc2c(c1)cccc2 331431
c1ccc2c(c1)cc1c(c2)O[B-]2(O1)Oc1c(O2)cc2c(c1)cccc2 332282
c1ccc2c(c1)cc1c(c2)OC2(O1)Oc1c(O2)cc2c(c1)cccc2 333130
c1ccc2c(c1)CN1[SiH-]3(O2)Oc2ccccc2C=[N+]3c2c1cccc2 333981
c1ccc2-c3c([Si]4(c2c1)c1ccccc1-c1c4cccc1)cccc3 334829
c1ccc2-c3c(C4(c2c1)c1ccccc1-c1c4cccc1)cccc3 335674
c1cc2n3c1[CH+]c1ccc4n1[SiH2-2]13n3c([CH+]2)ccc3[CH+]c2n1c([CH+]4)cc2 336543
[SiH3]C#Cc1c2cc3ccccc3cc2cc2c1cc1ccccc1c2 337386
[SiH3]C#C[c-]1c2sc3c(c2c2c1cccc2)c1c([c-]3C#C[SiH3])cccc1 338245
S1Cc2cccc(c2)Cc2cccc(c2)CSCc2cc(C1)ccc2 339088
Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)ccc(c1)O 339935
Oc1ccc2c(c1)Oc1c(C32NC(=O)c2c3cccc2)ccc(c1)O 340780
Oc1cc2O[C@]3(C)CC[C@@H]4[C@@H](C(=C)CC[C@H]3Cc2c(c1)O)CC4(C)C 341642
O=[P@@H]1Oc2cccc(c2)[C@H](C)c2ccc([C@@H](c3cc(O1)ccc3)C)[nH]2 342504
O=[P@@H]1Oc2cccc(c2)[C@@H](C)c2ccc([C@H](c3cc(O1)ccc3)C)[nH]2 343367
O=C1c2ccccc2C[C@@]21CCN(C12C(=O)c2c(C1=O)cccc2)C 344217
O=C1NC(=O)c2c3c1ccc1c3c(cc2)c2c3c1cccc3ccc2 345061
O=C1C[C@@H]2OCC=C3[C@H]4[C@@H]2[C@@H]2N1c1ccccc1[C@]12CC[N@]([C@H]1C4)C3 345934
O=C1C[C@@H]2OCC=C3[C@H]4[C@@H]2[C@@H]2N1c1ccccc1[C@]12CC[N@H+]([C@H]1C4)C3 346809
O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]12CCC(=O)O1)C)C 347679
O1[Si@@H]2O[Si@@H]3O[Si@@H]4O[Si@H]1O[Si@@H]1O[Si@H](O2)O[Si@@H]2O[Si@H](O3)O[Si@H](O4)O[Si@H](O1)O2 348580
F[B-]1(F)n2cc3c(c2-c2c4n1c1ccccc1c4ccc2)cccc3 349436
Cc1ccc2c(c1)C1(NC(=O)c3c1cccc3)c1c(O2)ccc(c1)C 350283
Cc1ccc2c(c1)C(C)(C)CC1(O2)Oc2ccc(cc2C(C1)(C)C)C 351131
Cc1cc2ccccc2c2c1o[pH]oc1c2c2ccccc2cc1C 351970
CN1c2ccccc2C([C@@]21C=Nc1c(O2)ccc2c1cccc2)(C)C 352818
CN1Cc2c3OCOc3ccc2-c2c1c1cc3OCOc3cc1cc2 353657
CN1CC[C@@]2([C@@]31C(=O)Nc1c3cccc1)Cc1ccccc1OC2=O 354507
CC1=C2[C@@H](O)C(=O)[C@]3([C@H](C[C@](CC1)(C2(C)C)O)[C@@H]1CO[C@@H]1C[C@@H]3O)C 355387
c1ccc2c(c1)/[C-]=[C-]\c1ccccc1/[C-]=[C-]/c1c(/[C-]=[C-]\2)cccc1 356251
c1ccc2-c3ccccc3-c3c(-c4c(-c2c1)cccc4)cccc3 357062
c1cc2oc1/C=c\1/cc/c(=C/c3ccc(/C=c/4\o/c(=C\2)/cc4)o3)/o1 357887
c1cc2[nH]c1[CH+]c1ccc([nH]1)[CH+]c1ccc([CH+]c3[nH]c([CH+]2)cc3)[nH]1 358724
c1cc2[nH]c1Cc1ccc([nH]1)Cc1ccc(Cc3[nH]c(C2)cc3)[nH]1 359545
c1cc2[nH]c1/C=c\1/cc/c(=C/c3ccc(/C=c/4\[nH]/c(=C\2)/cc4)[nH]3)/[nH]1 360382
c1cc2[n-]c1[CH+]c1ccc([nH]1)[CH+]c1ccc([CH+]c3[nH]c([CH+]2)cc3)[n-]1 361219
c1cc2[n-]c1[CH+]c1ccc([nH]1)[CH+]c1ccc(/C=c/3\[nH]/c(=C\2)/cc3)[n-]1 362056
c1cc2[n-]c1[CH+]c1ccc([nH]1)/C=c\1/cc/c(=C/c3[nH]c([CH+]2)cc3)/[n-]1 362893
c1cc2[n-]c1[CH+]c1ccc([n-]1)[CH+]c1ccc([CH+]c3[n-]c([CH+]2)cc3)[n-]1 363730
c1cc2[n-]c1/C=c\1/cc/c(=C/c3ccc(/C=c/4\[nH]/c(=C\2)/cc4)[n-]3)/[nH]1 364567
c1cc2[n-]c1/C=c\1/cc/c(=C/C3=N/C(=C\C4=[NH+]/C(=C\2)/C=C4)/C=C3)/[nH]1 365406
c1c/c/2=C/c3ccc([nH]3)[CH+]c3[nH]c([CH+]c4[nH]c(/C=c/1\[nH]2)cc4)cc3 366243
c1c/c/2=C/c3ccc([nH]3)/C=c/3\[n-]/c(=C\c4[nH]c(/C=c/1\[n-]2)cc4)/cc3 367080
[SiH3]C#Cc1c2cc3ccccc3cc2c(c2c1cccc2)C#C[SiH3] 367895
[Se]=P1Oc2ccc3c(c2-c2c(O1)ccc1c2cccc1)cccc3 368709
P1Oc2ccc3c(c2Sc2c(O1)ccc1c2cccc1)cccc3 369518
O[C@H]1CCC([C@@H]2[C@]31CO[C@@]1([C@H]2OC(=O)[C@@]21[C@H]3CCC[C@H]2O)O)(C)C 370364
O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@@H](C([C@@H]3CC[C@]2([C@]2([C@H]1CCC2)C)C)(C)C)O 371211
O=c1c2cc3[nH]c4ccccc4c(=O)c3cc2[nH]c2c1cccc2 372024
O=P1Oc2ccc3c(c2-c2c(O1)ccc1c2cccc1)cccc3 372833
O=C1c2ccccc2C2=C1C=CCC12C(=O)c2c(C1=O)cccc2 373646
O=C1NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NC1 374457
O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@]2(F)[C@@H](O)C[C@]2([C@H]1C[C@H]([C@H]2O)C)C)C 375304
O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1C[C@@H]1[C@H]2OCO1)C)C 376152
N=c1c2cc3[nH]c4ccccc4c(=N)c3cc2[nH]c2c1cccc2 376965
N#CC1=C2NC(=O)c3c(N2C2=C(C1)C(=O)CC(C2)(C)C)cccc3 377783
N#CC(=c1c2ccccc2c(=C(C#N)C#N)c2c1cccc2)C#N 378594
F[B-]1(F)[NH+]=Cc2c(O1)c1C=[NH+][B-](Oc1c1c2O[B-](F)(F)[NH+]=C1)(F)F 379431
C[C@@H]1C[C@@H](C)C[C@@H](C)C(=O)OC[C@@]([C@@H]([C@H](C(=O)[C@@H](C1)C)C)O)(C)O 380279
CC1=C2CC(=O)[C@]3([C@H](C[C@](CC1)(C2(C)C)O)[C@@H]1CO[C@@H]1C[C@@H]3O)C 381119
C=c1c2cc3ccccc3cc2c(=C)c2c1cc1ccccc1c2 381926
C1CC2=N/C/1=C\c1ccc([nH]1)[CH+]C1=N/C(=C\c3[nH]c([CH+]2)cc3)/CC1 382759
C1=CC2=N/C/1=C\c1ccc([nH]1)[CH+]c1ccc(/C=c/3\[nH]/c(=C\2)/cc3)[n-]1 383595
c1ccc2c(c1)c1cccc3c1[n+]1c2c[cH-]c1c1c3cccc1 384408
c1ccc2c(-c3nc4ccccc4nc3-c3c(N2)cccc3)c1 385184
c1cc2[n-]c1[CH+]c1ccc(-c3ccc([CH+]c4[nH]c([CH+]2)cc4)[nH]3)[nH]1 385985
[pH]1oc2ccc3c(c2c2c(o1)ccc1c2cccc1)cccc3 386762
O[C@@H]1C[C@@H]2[C@@]3(C)CCCC([C@@H]3CC[C@]2([C@]2([C@H]1CCC2)C)C)(C)C 387570
O[C@@H]1CC[C@]2([C@H](C1(C)C)CC=C1[C@@H]2CC[C@@]2([C@]1(C)CCC2)C)C 388373
O=S1(=O)NS(=O)(=O)c2cc3CCc4cc1c(cc4)CCc2cc3 389153
O=C1OC2(c3c1cccc3)c1ccccc1Oc1c2cccc1 389928
O=C1NCC(=O)OC/C=C/COC(=O)N2[C@H](C(=O)NC1)CCC2 390711
O=C1NC2(c3c1cccc3)c1ccccc1Oc1c2cccc1 391484
O=C1CC[C@]23[C@H](C1(C)C)CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)CCC2)C 392288
O=C1CC[C@]2([C@H](C1(C)C)CC=C1[C@@H]2CC[C@@]2([C@]1(C)CCC2)C)C 393087
O=C1CC2=C(c3c(N1)ccc(c3)F)C(=O)c1c(C2=O)cccc1 393869
O=C1C=C2[C@@H]([C@@]3([C@H]1C[C@@H](O)[C@H](C3)O)C)CC[C@]1([C@@]2(O)CCC1)C 394680
N=C1c2ccccc2[N+]2=C1c1[nH]c3c(c1N[B-]2(F)F)cccc3 395465
N=C1SC2(c3c1cccc3)c1ccccc1Oc1c2cccc1 396238
FC1(F)C(F)(F)C2=C3C=CS[C@@]3([C@@]3(C(=C2C1(F)F)C=CS3)C)C 397033
Clc1ccc2c(c1)[C@]1(CCCc3c1[nH]c1c3cccc1)C(=O)N2 397819
Cc1ccc2c(-c3cccc4-c5c(O[BH-](O2)[n+]34)ccc(c5)C)c1 398607
Cc1cc2O[C@@]3(c4c2c(c1)ccc4O)NC(=O)c1c3cccc1 399388
C[Si]1(C)C(=CC=C1C#Cc1ccccc1)C#Cc1ccccc1 400165
C[C@H]1C[C@@H]2[C@](C1)(C)C[C@@H]([C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)Cl)O 400975
C[C@@H]1CCC[C@]2([C@H]1CC(=O)C1=C2C(=O)C[C@]2([C@@]1(C)CCC2)C)C 401776
CC1=C2CC(=O)[C@]3([C@H](C[C@](CC1)(C2(C)C)O)[C@@H]1CO[C@@H]1CC3)C 402578
C=C1CCC(=O)C(C)(C)/C=C/[C@H](C(=O)[C@@H]2[C@@H](C1)C[C@](C2)(C)O)C 403381
c1sc2c(c1)c1ccsc1c1c2c2sccc2c2c1scc2 404154
c1cnc2c(c1)c1nc3ccccc3nc1c1c2nccc1 404897
c1ccc2c(c1)nc1c(n2)c2ccccc2c2c1cccc2 405638
c1ccc2c(c1)nc1-c3c(OCc1c2)ccc1c3cccc1 406380
c1ccc2c(c1)ccc1c2c2c(cc1)ccc1c2cccc1 407121
c1ccc2c(c1)cc1c(c2)cc2c(c1)cc1c(c2)cccc1 407866
c1ccc2c(c1)cc1c(c2)cc2c(c1)cc1c(c2)cccc1 408611
c1ccc2c(c1)c1ccc3c(c1cc2)ccc1c3cccc1 409352
c1ccc2c(c1)[C@@H]1[C@@H]3[C@H]2c2ccccc2[C@@H]3c2c1cccc2 410112
c1ccc2c(c1)Nc1c(N2)c2ccccc2c2c1cccc2 410853
c1ccc(cc1)C#Cc1ccc(cc1)C#Cc1ccccc1 411592
c1ccc(cc1)C#Cc1ccc(cc1)C#Cc1ccccc1 412331
c1ccc(cc1)C#Cc1ccc(cc1)C#Cc1ccccc1 413070
c1ccc(cc1)C#Cc1c2ccccc2cc2c1cccc2 413808
c1ccc(c(c1)C#Cc1ccccc1)C#Cc1ccccc1 414547
c1cc2ccc3c4c2c(c1)[o+]c1c4c2c([o+]3)cccc2cc1 415296
c1cc2[o+]c3C=CC=c4[c+]3c3=c2c(c1)[o+]c1=CC=Cc([c+]31)[o+]4 416059
c1cc2[nH+]c3C=CC=c4[c+]3c3=c2c(c1)[nH+]c1=CC=Cc([c+]31)[nH+]4 416825
c1cc(C#Cc2ccccc2)nc(c1)C#Cc1ccccc1 417564
c1cc(C#Cc2ccccc2)cc(c1)C#Cc1ccccc1 418303
c1cc(C#Cc2ccccc2)cc(c1)C#Cc1ccccc1 419042
c1cc(C#Cc2ccccc2)[nH+]c(c1)C#Cc1ccccc1 419785
[OH2+][C@H]1CC[C@]2([C@H](C1(C)C)CCC1=C2CC[C@]2(C1=CCC2)C)C 420549
O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC(=C)C2=O)C)C1)C 421319
O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CCC2)C)O)C 422102
O=P1c2ccc3c(c2-c2c1ccc1c2cccc1)cccc3 422843
O=C1c2ccccc2[C@@H](/C/1=C\1/[C@H](O)c2c(C1=O)cccc2)O 423601
O=C1c2ccccc2O[C@@H]2[C@H]1[C@@H]1[C@H]2Oc2c(C1=O)cccc2 424360
O=C1[C@H](O)[C@@H]2[C@@]34N1CCC[C@@H]3CCC(=O)N4c1c2cccc1 425121
O=C1C[C@@]2([C@@]34N1CCC[C@@H]3CCC(=O)N4c1c2cccc1)O 425877
O=C1CC[C@]2([C@@H](C1)CC(=O)[C@@H]1[C@@H]2CC(=O)[C@]2([C@H]1CCC2)C)C 426650
O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC(=C)C2=O)C)C 427417
O=C1CC[C@H]2CCCN3[C@]2(C(=CC3=O)c2c(N1)cccc2)O 428168
O=C1CC[C@@H]2[C@]34N1CC[C@]14c4ccccc4N([C@H]1[C@H](O3)C2)C 428931
O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1CC[C@H]2O)C)C 429706
Fc1c(F)c(F)c(c2c1cc1cc3ccccc3cc1c2)F 430447
Fc1c(F)c(F)c(c2c1cc1c(c2)c(F)c(c(c1F)F)F)F 431194
F[B-]1(F)n2cc3c(c2[CH+]c2n1cc1c2CCCC1)CCCC3 431942
Cc1ccc2c(c1)Cc1cc(C)ccc1OP1(O2)NN=CO1 432684
Cc1c2Cc3c(C)c4c(n3Bn2c2c1cccc2)cccc4 433426
C\1=C\Nc2ccccc2/N=C/C=C\Nc2c(/N=C1)cccc2 434171
CN1Cc2ccccc2-c2c1c1cc3OCOc3cc1cc2 434909
CN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1c3c([C@H]2c2c1cccc2)cccc3 435672
CN1C(=O)[C@@H]2[C@H](C1=O)C[C@@H]1C(=CC[C@H]3[C@@H]1C(=O)N(C3=O)C)C2 436445
CC1(C)[C@H]2OBO[C@H]2c2c1cc1[C@@H]3OBO[C@@H]3C(c1c2)(C)C 437206
CC1(C)[C@@H]2OBO[C@@H]2c2c1cc1[C@H]3OBO[C@H]3C(c1c2)(C)C 437967
CC1(C)CCC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CCC2)C)C 438734
C1OCCOc2ccccc2OCCOCCOCCOC1 439465
C1COc2ccccc2OCCCOc2c(OC1)cccc2 440200
C1CNc2ccc(cc2)NCCCNc2ccc(NC1)cc2 440937
C1/N=C/c2ccccc2NCC/N=C/c2c(NC1)cccc2 441678
Brc1cccc2c1C(C)(C)[C@]1(N2C)C=Cc2c(O1)cccc2 442426
Brc1cccc2c1C(C)(C)[C@@]1(N2C)C=Cc2c(O1)cccc2 443176
c1ccc2c(c1)Cc1ccccc1Cc1c(C2)cccc1 443915
c1ccc2-c3cccc4-c5c(O[BH-](Oc2c1)[n+]34)cccc5 444632
c1ccc(cc1)C#Cc1ccc(s1)C#Cc1ccccc1 445338
c1ccc(cc1)C#Cc1ccc(s1)C#Cc1ccccc1 446045
c1cc2n(c1)[SiH2-2]13[N+](=C2)c2c([N+]3=Cc3n1ccc3)cccc2 446773
c1cc2[nH]c3ccccc3[c+]3c2c(c1)[nH]c1c3cccc1 447489
O[P@@]1(=O)Oc2cc3ccccc3cc2-c2c(O1)cccc2 448201
O[C@H]1C[C@H]2CCN3[C@H]2[C@]2([C@@H]1N(C)c1c2cccc1)CC3=O 448931
O[C@H]1CC[C@]2(C(=C[C@H]([C@@H]3[C@@H]2CC[C@]2([C@H]3CCC2)C)O)C1)C 449670
O[C@@H]1C[C@@H]2C=CC[N@@]3[C@@H]2[C@@]2([C@H]1N(C)c1c2cccc1)CC3 450406
O[C@@H]1CC[C@]2([C@@H](C1)C[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2)C)O)C 451151
O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CCC2)C)C 451895
O=c1[nH]c(=O)c2c1c1c(=O)[nH]c(=O)c1c1c2c(=O)[nH]c1=O 452620
O=C1[C@H]2C[C@H]3C([C@@H]1C(=O)[C@]1(C2=O)CCC([C@H]1C3)(C)C)(C)C 453357
O=C1OC(=O)[C@H]2[C@@H]1[C@@H]1c3c([C@H]2c2c1cccc2)cccc3 454085
O=C1NC(=O)c2c1cc1-c3cccc4c3c(-c1c2)ccc4 454797
O=C1NC(=O)[C@H]2[C@@H]1[C@@H]1c3c([C@H]2c2c1cccc2)cccc3 455525
O=C1NC(=O)[C@@]2([C@@H](C1)[C@@H]1CCc3c([C@H]1CC2)cccc3)C 456255
O=C1N2Cc3ccccc3CN3[C@H]2[C@@H]2N1COCN2C3=O 456970
O=C1C[C@@H]2C[C@H](N1)c1c(C32SCCS3)[nH]c2c1cccc2 457691
O=C1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C 458427
O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@@H]1[C@H]2O1)C)C 459168
O=C1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2[NH2+]CC3)ccc1O)O 459898
O=C1CC(C)(C)CC2=C1Cc1c(O2)ccc2c1cccc2 460608
O=C1CC(C)(C)CC2=C1CC1=C(N2)c2c(C1=O)cccc2 461322
NN1C2=C(CC3=C1CC(C)(C)CC3=O)C(=O)CC(C2)(C)C 462038
N#C[C+]1c2ccnc[n+]2[B-]([n+]2c1sc1c2cccc1)(F)F 462757
FC1=C(F)C(=C(C2=c3c(=[BH-][C+]12)c(F)c(c(c3F)F)F)F)F 463483
C[C@@H]1CCC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CCC2)C)C 464220
C[C@@H]1C2=C(NC3=C1C(=O)CC(C3)(C)C)CC(CC2=O)(C)C 464941
CN1c2ccccc2C([C@@]21C=Cc1c(O2)cccc1)(C)C 465654
CC1(C)CC2(c3c1cccc3)CC(c1c2cccc1)(C)C 466364
C=C1C[C@@H]2[C@]([C@H]1O)(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCCC2 467097
C1Oc2c(O1)cc1-c3cc4ccccc4c[n+]3CCc1c2 467807
C1C=C2CCC[N@@]3[C@@H]2[C@H](C1)c1[nH]c2c(c1CC3)cccc2 468532
C/C=C\1/C(=O)C=C2[C@](C1=O)(C)c1c(O2)cc(c(c1O)C)O 469254
Brc1ccc2c(c1)[C@H]1CN3[C@@H]([C@H]1CO2)Sc1c3cccc1 469976
c1ccc2c(c1)oc1c2cc2c(c1)c1c([nH]2)cccc1 470690
c1ccc2c(c1)oc1c2cc2c(c1)[nH]c1c2cccc1 471368
c1ccc2c(c1)c1cc3[nH]c4c(c3cc1[nH]2)cccc4 472049
c1ccc2c(c1)[C@@H]1c3c([C@H]2c2c1cnnc2)cccc3 472733
c1ccc2c(c1)[C@@H]1c3c([C@H]2c2c1cccc2)cccc3 473417
c1ccc2c(c1)[C@@H]1OO[C@H]2c2c1cc1c(c2)cccc1 474101
c1ccc2c(c1)[C-]=C=C=[C-]c1c([C-]=C=C=[C-]2)cccc1 474790
c1ccc2c(c1)O[B-]1(O2)n2cccc2[CH+]c2n1ccc2 475472
c1ccc2c(-c3cc4Cc5c(-c4cc3C2)cccc5)c1 476149
c1ccc(cc1)C#CC#CC#CC#Cc1ccccc1 476820
c1cc2cccc3c2c(c1)c1cccc2c1c3ccc2 477493
c1cc2c(s1)c1cc3ccc4c(c3cc1cc2)scc4 478168
[SiH3]C#Cc1c2ccccc2c(c2c1cccc2)C#C[SiH3] 478851
Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C 479548
O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2)C)C 480251
O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CCC2)C)C1)C 480951
O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2)C)C 481656
O=C1c2ccccc2[C@](c2c1ccc1c2nc[nH]1)(C)O 482336
O=C1c2ccccc2N/C/1=C\1/Nc2c(C1=O)cccc2 483014
O=C1c2ccccc2C/C/1=C\1/Cc2c(C1=O)cccc2 483692
O=C1c2ccccc2C(=O)c2c1c1[nH]c(=O)[nH]c1cc2 484374
O=C1c2cccc3c2c([C@]21CC[C@H]1[N@@]2CCC1)ccc3 485059
O=C1[C@@H]2[C@@H]3C(=O)c4c([C@@H]3[C@@H]2c2c1cccc2)cccc4 485756
O=C1O[C@H]2[C@@H](C1)[C@](C)(O)[C@H]1[C@@]3(CC2)C[C@@H](CC1)[C@H](C3)C 486467
O=C1OCCOC(=O)c2c(-c3c1cccc3)cccc2 487141
O=C1OCC2=C[C@@H]3[C@@H]4[C@](C2=C1)(C)CCC[C@]4(C)C(=O)O3 487838
O=C1Nc2c(/C/1=C/1\C(=O)Nc3c1cccc3)cccc2 488518
O=C1NCCSSCCC(=O)N2[C@H](C(=O)NC1)CCC2 489196
O=C1NC(=O)c2c3c1ccc1c3c(cc2)C(=O)NC1=O 489877
O=C1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2)C)C 490577
O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2)C)C 491274
O=C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCCC2 491968
O=C1CC(C)(C)CC2=C1CC1=C(O2)CC(CC1=O)(C)C 492649
O=C1CC(C)(C)CC2=C1CC1=C(N2)CC(CC1=O)(C)C 493330
O=C1CC(C)(C)CC(=O)C21CNc1c(C2)c(=O)[nH]cn1 494013
O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2)C)C 494711
O=C1C=C[C@H]2[C@]3(C1)CCN([C@H]2Cc1c3c(O)ccc1)C 495399
O=C1C(=O)c2ccccc2-c2c1cc1c(C)n[nH]c1n2 496078
O1[Si@@H]2O[Si@@H]3O[Si@@H]4O[Si@H]1O[Si@@H]1O[Si@H](O2)O[Si@H](O3)O[Si@@H](O1)O4 496800
O1[C@@H]2[C@@H]3[C@H]([C@H]1c1c2cccc1)[C@@H]1O[C@H]3c2c1cccc2 497510
N=C1C[C@@H]2[C@@H]([C@@]3([C@@H]1CCCC3)C)CC[C@]1([C@H]2CCC1)C 498212
N1=[PH2]N=P2(N=[PH2]1)Oc1ccccc1-c1c(O2)cccc1 498897
N#CC1=C2Cc3ccccc3C=C2C(C1=O)(C#N)C#N 499577
F[B-]1(F)n2c(cc3c2ccs3)[N-]c2n1c1ccsc1c2 500258
F[B-]1(F)n2c(cc3c2cco3)[CH+]c2n1c1ccoc1c2 500942
Clc1ccc2c(c1)C[C@H]1[C@@H](O2)[C@@H](O)c2c(C1)cccc2 501634
Cl[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CCC2)C)C1)C 502336
Cc1ccc2c(c1)Cc1cc(C)ccc1OP(=O)(O2)[O-] 503016
Cc1ccc2c(c1)CN1CCN2Cc2c1ccc(c2)C 503690
Cc1ccc(c2-c3c4c(-c12)c(C)ccc4ccc3C)C 504367
Cc1cc(=O)c2c(o1)cc1c(c2O)[C@@H](O)[C@@H]2[C@H](C1=O)O2 505062
Cc1c(I)c(c2n1[B-](F)(F)n1c([CH+]2)c(c(c1C)I)C)C 505750
C[Si]1(C)[Si@@H]2[Si](C)(C)[Si]([Si@H]([Si]1(C)C)[Si]([Si]2(C)C)(C)C)(C)C 506466
C[N@H+]1CC[C@@]23[C@@H]4[C@H]1Cc1c3c(O[C@H]2[C@H](C=C4)O)ccc1 507176
C[C@]12CCCC[C@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CCC2)C 507872
C[C@H]1CC[C@]2(C)[C@H](C)CC[C@]3([C@H]([C@@H]1O)C)[C@H]2C(=O)CC3 508577
C[C@H]1CCC[C@@]2([C@@H]1CC[C@]13[C@H]2CC[C@@](C3)(C(=O)C1)C)C 509279
C[C@H]1CCC[C@@]2([C@@H]1CC[C@]13[C@H]2CC[C@@](C3)(C(=N)C1)C)C 509981
C[C@H]1CCCC(=O)N(C)/C=C\CC[C@@H](C(=O)OCC1)C 510666
CN1CC[C@@]23[C@@H]4[C@H]1Cc1c3c(O[C@H]2[C@H](C=C4)O)ccc1 511363
CN1CC(=O)N2[C@@H](C1=O)Cc1c(C2)[nH]c2c1cccc2 512048
CC1(C)c2ccccc2N[C@]21C=Cc1c(O2)cccc1 512725
C=C1C(=O)O[C@H]2[C@H]1C[C@]1(O)O[C@@H](C[C@H]1C)C[C@](C2)(C)O 513427
Brc1ccc2c(c1)c1ccccc1c1c2ccc(c1)Br 514102
Brc1c(Br)c(c2n1[B-](F)(F)n1c([CH+]2)c(c(c1Br)Br)Br)Br 514798
c1ccc2c(c1)[nH]c1c2CC[N@@]2[C@@H]3[C@H]1C[C@H](C2)CC3 515498
c1ccc2c(c1)[C@@H]1[NH+]=C3[C@@]2(SC=C3)c2c1cccc2 516155
c1cc2n3c1[CH+]c1ccc4n1[BH-]3n1c([CH+]2)ccc1[CH+]4 516814
c1cc2ccc3c4c2c(c1)c1O[BH2-]Oc1c4ccc3 517459
c1cc2c(s1)c1sc3c(c1cc2)ccc1c3scc1 518101
c1cc2Cc3c4c2c(c1)c1ccccc1c4ccc3 518744
c1cc2-c3ccccc3C3c2c(-c2ccccc32)c1 519386
Oc1ccc2c(c1)c1c([nH]2)ccc2c1C(=O)NC2=O 520033
Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2)C 520690
Oc1cc2OC(C)(C)C=Cc2c2c1C=CC(O2)(C)C 521334
O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1cccc2 521992
O[C@@H]1[C@@H]2O[C@H](C)[C@H](O[C@H]2C[C@@H]2[C@@H]1O[C@@H](C)[C@@H](O2)C)C 522676
O=c1c2ccccc2cc2n1ccc1c2cccc1 523313
O=c1c2=CCCNn2c2=NCc3c(Cn12)cccc3 523954
O=S1(=O)N[C@@]2(c3c1cccc3)CCc1c2cccc1 524600
O=C1c2ccccc2[C@]2(N1CCc1c2cccc1)O 525243
O=C1c2ccccc2[C@@]2(N1CCc1c2cccc1)O 525886
O=C1c2ccccc2C(=O)c2c1ccc1c2[nH]cn1 526529
O=C1OP2(c3c1cccc3)OC(=O)c1c2cccc1 527171
O=C1OC(C)(C)OC(=O)C21CCC1(CC2)OCCO1 527816
O=C1Nc2c(/C/1=C/C#Cc1ccccc1)cccc2 528458
O=C1NC(=O)c2c1cc1SC(=C3SC=CS3)Sc1c2 529102
O=C1C[C@H]2[C@H](O1)[C@H]1O[C@]1(C)CC[C@@H]1[C@]([C@@H](C2)O)(C)O1 529781
O=C1CC[N@]2N1CC1(C2)C(=O)c2c(C1=O)cccc2 530429
O=C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1cccc2 531084
O=C1C=C[C@H]2[C@]3(C1)CCN([C@H]2Cc1c3cccc1)C 531737
O=C1C=C2OC(C)(C)CC[C@@]32C(=O)[C@H]1C(C)(C)CC3 532392
O1CCOCCOc2c(OCCOCC1)cccc2 533026
O1CCOCCO[P@@H]2=N[PH2]=N[P@@H](=N2)OCCOCC1 533677
NC1=NC2(CO1)c1ccccc1Oc1c2cccc1 534319
N1C[C@@H]2[C@H](C1)[C@@H]1c3c([C@H]2c2c1cccc2)cccc3 534979
N#Cc1cnc2-c3[nH]c4c(c3CCc2c1)cccc4 535622
N#Cc1c(N)c(C#N)cc2c1-c1ccccc1CC2 536263
N#CC1(C#N)[C@@H]2C[C@H](C1(C#N)C#N)c1c2cccc1 536916
Fc1c(C#Cc2ccncc2)c(F)c(c(c1F)F)F 537557
F[B-]1(F)Nc2ccccc2-c2[n+]1c1ccccc1o2 538202
ClP1(=NP2(=NP(=N1)(Cl)Cl)NCc1c(O2)cccc1)Cl 538853
Cc1nc2sc3c(c2c2c1c(=O)[nH]cn2)CCCC3 539504
Cc1ccc2c(c1)Cc1cc(C)ccc1OP(=O)O2 540146
Cc1ccc2c(c1)CN1CN2Cc2c1ccc(c2)C 540787
Cc1cc(c2n1[B-](F)(F)n1c([C+]2C)c(cc1C)C)C 541437
Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1 542083
Cc1c(C)ccc2c1c1c(ccc(c1C)C)o[pH]o2 542726
C[C@]12CCC[C@H]2[C@H]2[C@H](CC1)[C@@]1(C)CC[C@H]3[C@]1(CC2)C3 543397
C[C@]12CCC[C@H]2[C@H]2[C@H](CC1)[C@@]1(C)CCCCC1=CC2 544057
C[C@]12CCCC[C@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2)C 544719
C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2)C 545382
C[C@]12C=CC[C@H]2[C@H]2[C@H](CC1)[C@@]1(C)CCCCC1=CC2 546043
C[C@H]1CCC[C@@]2([C@@H]1CC[C@@]13[C@H]2CC[C@H](C3)C(=C)C1)C 546711
C[C@@]12CCC[C@@H]2[C@@H]2[C@@H](CC1)[C@]1(C)CCCCC1=CC2 547374
C[C@@H]1CC[C@@H]2[C@@]34[C@H]1CC[C@@](OO3)(O[C@H]4OC[C@@H]2C)C 548045
CN1CC[C@@]23[C@@H]4[C@H]1Cc1c3c(O[C@H]2CC=C4)ccc1 548703
CN1CCOCc2c(-c3c(C1)cccc3)cccc2 549342
CC1=CCC[C@H]2[C@@H]1[C@H]1[C@@H]2C(=O)[C@@]2(O1)[C@H](C)COC2=O 550013
C=C1CC[C@H]2[C@@](C1)(C)CC[C@@H]1[C@@]2(C)COC(O1)(C)C 550675
C1C[C@@H]2CCn3c4[C@@H]2[N@@](C1)CCc4c1c3cccc1 551329
c1cnc2c(n1)c1nccnc1c1c2nccn1 551966
c1ccc2c(c1)nc1c(n2)ccc2c1cccc2 552573
c1ccc2c(c1)ccc1c2c2ccccc2cc1 553178
c1ccc2c(c1)cc1c(c2)ccc2c1cccc2 553785
c1ccc2c(c1)cc1c(c2)cc2c(c1)cccc2 554394
c1ccc2c(c1)c1ccccc1c1c2cccc1 554999
c1ccc2c(c1)c1ccc3c(c1cc2)cccc3 555606
c1ccc2c(c1)[C@@H]1CNc3c([C@H]1CN2)cccc3 556222
c1ccc2c(c1)Oc1ccccc1[C@H]1N2CC=C1 556832
c1ccc2c(c1)O[C@@]1(CC2)Cc2c(O1)cccc2 557445
c1ccc2c(c1)O[BH-]1[BH-](O2)Oc2c(O1)cccc2 558062
c1ccc2-c3nc4ccccc4cc3CCc2c1 558666
c1ccc2-c3[nH]c4c(c3CC=Nc2c1)cccc4 559276
c1ccc(cc1)C#Cc1ccc2c(c1)cccc2 559882
[SiH2]1O[Si@@H]2O[SiH2]O[Si@H](O1)O[Si@@H]1O[SiH2]O[Si@H](O2)O[SiH2]O1 560529
[NH2+]1CCOCCOCC[NH2+]CCOCCOCC1 561144
Oc1cccc2c1C(=O)c1c(C2=O)cccc1O 561751
Oc1cc2OC(C)(C)C=Cc2c2c1c(=O)cco2 562360
O[C@@H]1c2ccccc2N2[C@@]3([C@H]1C=CO3)CCC2=O 562980
OCC#CC(=C(C#CCO)C#CCO)C#CCO 563584
O=c1ccc2c(o1)c1CCCN3c1c(c2)CCC3 564192
O=c1ccc2c(o1)c1C=CC(Oc1cc2O)(C)C 564801
O=[N+]1C(C)(C)C=C(C1(C)C)C#Cc1ccccc1 565414
O=C1c2ccccc2[C@@H]2C1=Cc1ccccc1O2 566024
O=C1c2ccccc2C(=O)C21CC[C@H]1[N@@]2CCC1 566639
O=C1c2ccccc2-c2c1c1ccccc1cc2 567244
O=C1OC[C@@]23C(=C1)C[C@@]1(C=C2)C(=CC(=O)OC1)C3 567868
O=C1OCC[C@H]2C1=CC[C@@H]1[C@]2(C)CCCC1(C)C 568487
O=C1NCC21c1ccccc1Oc1c2cccc1 569091
O=C1NC(=O)[C@H]2[C@@H]1[C@@]1(Cl)C(=C([C@@]2(C1(Cl)Cl)Cl)Cl)Cl 569730
O=C1N(C)c2c([C@]31CC[C@H]1[N@@]3CCC1)cccc2 570355
O=C1C[C@H]2[C@H](O1)[C@H]1O[C@]1(C)CC/C=C(/[C@@H](C2)O)\C 570989
O=C1C[C@@H]2[C@@H](O1)[C@@H]1O[C@@]1(C)CC/C=C(/[C@H](C2)O)\C 571626
O=C1CO[C@]2(CN1)OC[C@@H]1[C@H](C2=O)OC(O1)(C)C 572249
O=C1CCC[C@]2([C@H]1[C@@]1(C)CCOC(=O)[C@@H]1CC2)C 572874
O=C1CCC[C@H]2N1CCc1c2[nH]c2c1cccc2 573485
O=C1CCC[C@H]2N1CC[C@@]12CNc2c1cccc2 574097
O=C1CCC[C@@H]2N1CCc1c2[nH]c2c1cccc2 574709
O=C1CC(C)(C)CC(=O)C21CNc1c(C2)cn[nH]1 575323
O=C1C=C[C@]2([C@@H](C1)C)Oc1c(C2=O)cccc1Cl 575942
O1CCOCCOCCOCCOCCOCC1 576540
N=C1C(=N)[C@@H]2c3c([C@H]1c1c2cccc1)cccc3 577158
N1CCOCCOCCOCCOCCOCC1 577755
N#Cc1c(C#N)ccc2c1[n-]c1[n+]2cccc1C 578366
N#CC1=C(N)Oc2c(C1)c(=O)oc1c2cccc1 578976
N#CC(=C1c2ccccc2-c2c1cccc2)C#N 579583
Ic1c[n+]2c3ccccc3[nH]c2c2c1cccc2 580192
Fc1cc(F)c(c(c1F)[I-2][H][n+]1ccccc1)F 580807
Fc1c(F)cc(c(c1C#Cc1ccccc1)F)F 581414
F[B-]1(F)n2cccc2[CH+]c2n1c1ccccc1c2 582026
F[B-]1(F)n2cc(c(c2[CH-]c2n1cc(c2C)C)C)C 582642
F[B-]1(F)n2c(Cl)c(cc2[CH+]c2n1c(Cl)c(c2)Cl)Cl 583264
F[B-]1(F)n2c(Br)c(cc2[CH+]c2n1c(Br)c(c2)Br)Br 583890
FC1(F)c2ccc3c(c2C(C1(F)F)(F)F)ccs3 584505
Cn1c2nc3ccccc3cc2c(=O)n(c1=O)C 585113
Cn1c2Oc3ccccc3Cc2c(=O)n(c1=O)C 585720
Cl[SiH-2]12(Oc3[n+](O2)cccc3)Oc2[n+](O1)cccc2 586342
Cc1nc2cc[n-][n+]2c2-c3c(CCc12)cccc3 586956
Cc1n[nH]c2c1cc1CCc3c(-c1n2)cccc3 587565
Cc1n[nH]c2c1cc1-c3ccccc3CCc1n2 588172
Cc1ccc2c3c1-c1cnncc1-c3c(cc2)C 588779
Cc1ccc2c(c1)cc1c(n2)[nH]c2c1cccc2 589389
Cc1ccc2c(c1)CN1CN2Cc2c1cccc2 589994
Cc1cc2nc3-c([nH]c2cc1C)nc(=O)[nH]c3=O 590608
Cc1cc(c2n1[BH-](F)n1c(C)cc(c1[C+]2C)C)C 591224
Cc1cc(c2n1[B-](F)(F)n1c([CH-]2)c(cc1C)C)C 591842
Cc1cc(c2n1[B-](F)(F)n1c([CH+]2)c(cc1C)C)C 592460
Cc1c2CCc3c(-c2nc2[n+]1[n-]cc2)cccc3 593072
C[Si](C#Cc1ccc(cc1)C#C[Si](C)(C)C)(C)C 593687
C[Si](C#Cc1ccc(cc1)C#C[Si](C)(C)C)(C)C 594304
C[C@]12c3ccc4[C@@]2(C)c(ccc1ccc3)ccc4 594920
C[C@]12CCC[C@H]2[C@H]2[C@H](CC1)c1ccccc1CC2 595540
C[C@H]1CC[C@]23[C@H](C1)C(C)(C)CCC[C@]2(C3(Cl)Cl)C 596167
C[C@H]1CCC[C@]2([C@H]1CC[C@]13[C@@H]2C[C@H](CC1)C=C3)C 596800
C[C@@H]1Oc2ccccc2-c2c(O[C@H]1C)cccc2 597413
C[C@@H]1CCC[N@@H+]2[C@@H]1c1oc3c(c1CC2)cccc3 598034
CN1c2ccccc2N2[PH2]1N(C)c1c2cccc1 598643
CN1CC[C@@H]2[C@H]1c1c(OC2)ccc2c1cccc2 599258
CN1CCOCc2c(-c3c(C1)cccc3)csc2 599864
CN1CCC[C@]21C(=O)c1c3c2cccc3ccc1 600474
CC1c2cc(C)ccc2N(c2c1cc(C)cc2)C 601081
CC1=[N+]2C(=Cc3n([B-]2(F)F)c(C)cc3C)C(=C1)C 601701
CC1=Cc2cc(C)c3c([n+]2[B-](O1)(F)F)nccc3 602317
CC1(C)COC2=[N+]1[BH-]1CC[BH-]2C2=[N+]1C(C)(C)CO2 602942
CC(C#Cc1cccc(c1)C#CC(O)(C)C)(O)C 603551
C1[C@@H]2C[C@@H]3[C@@H]4[C@H]1[C@@H]1[C@]5(C2)[C@H]3[C@@H]2[C@H](C4)[C@H]1C[C@H](C5)C2 604214
C1NCCOCCOCCNCCOCCOC1 604811
C1CSC2=C(S1)S/C(=C/1\SC3=C(S1)SCCS3)/S2 605427
C1=C[C-]=C=C[C-]=C=C[C-]=C=C[C-]=C=C[C-]=C=C[C-]=1 606062
C1=CSC(=C2c3cccnc3-c3c2cccn3)S1 606670
C1=CSC(=C2Sc3c(S2)cc2c(c3)nccn2)S1 607283
C1=CS/C(=C\2/SC3=C(S2)S/C(=C/2\SC=CS2)/S3)/S1 607909
C/C/1=C\CC[C@@]2(C)O[C@@H]2[C@@H]2[C@@H](CC1)C(=C)C(=O)O2 608551
Brc1c2cccc3c2c2c(c1Br)cccc2cc3 609158
c1ccc2c(n1)c1ncccc1c1c2[nH]cn1 609767
c1ccc2c(c1)nc1c(n2)[nH]c2c1cccc2 610344
c1ccc2c(c1)ccc1c2[cH-]c2[n+]1cccc2 610923
c1ccc2c(c1)cc1c(c2)sc2c1cccc2 611497
c1ccc2c(c1)cc1c(c2)[nH]c2c1cccc2 612075
c1ccc2c(c1)c1ccccc1c1c2c[nH]c1 612650
c1ccc2c(c1)c1ccccc1c1c2[nH]cn1 613225
c1ccc2c(c1)c1[nH]c3c(c1cc2)cccc3 613802
c1ccc2c(c1)P1(OC2)OCc2c1cccc2 614376
c1ccc2c(c1)O[B-]1(O2)Oc2c(O1)cccc2 614956
c1ccc2c(c1)N1CN(C2)c2c(C1)cccc2 615532
c1ccc2c(c1)C=[N+]1[BH-](O2)Oc2c1cccc2 616114
c1ccc2c(-c3cc4cccc[n+]4cc3C2)c1 616690
c1ccc2[n+](c1)O[SiH2-2]1(O2)Oc2[n+](O1)cccc2 617279
c1ccc2-c3sc4c([n+]3[BH2-]Oc2c1)cccc4 617861
c1ccc2-c3oc4c([n+]3[BH2-]Oc2c1)cccc4 618443
c1ccc2-c3nc4c(n3CNc2c1)cccc4 619016
c1ccc2-c3cc4c(n3CCc2c1)cccc4 619589
c1ccc(cc1)[I+]c1ccc2c(c1)cccc2 620164
c1ccc(cc1)C#Cc1cccc2c1nsn2 620736
c1ccc(cc1)C#C[SiH2]C#Cc1ccccc1 621312
c1cc2c(s1)c1c([nH]2)c2c(s1)c1c([nH]2)ccs1 621899
[BH2-]1Oc2c(O1)c1ccccc1c1c2cccc1 622479
Oc1cccc2c1C(=O)c1ccccc1C2=O 623051
Oc1ccc2c3c1ccc1c3c(cc2)ccc1 623623
Oc1ccc2c(c1)C(=O)c1c(C2=O)cccc1 624199
O[C@H]1CN2[C@@H](C1)C(=O)Nc1c(C2=O)cccc1 624784
OC1=C[C@H]2[C@@H]([C@H](C1)C)C(=O)C=CC12OCCO1 625374
OC1=CC(=O)[C@@]2(C(=C1)Oc1c2c(O)ccc1)C 625957
O=c1[nH]c(=O)c2c(c3c1cccc3)cccc2 626534
O=CC#CC1c2ccccc2-c2c1cccc2 627105
O=C1c2ccccc2-c2c3c1cccc3n[nH]2 627680
O=C1c2ccccc2-c2c3c1cccc3[nH]n2 628255
O=C1OC[C@H]2[C@H]1Cc1cc3OCOc3cc1C2 628834
O=C1OC[C@@H]2[C@@H]1Cc1cc3OCOc3cc1C2 629415
O=C1Nc2c([C@]31CC[C@H]1[N@@]3CCC1)cccc2 629999
O=C1Nc2c([C@@]31CC[C@@H]1[N@]3CCC1)cccc2 630584
O=C1Nc2c(Nc3c1cccn3)nccc2C 631155
O=C1NC(=O)[C@]23[C@@]1([C@H]1C=C[C@@H]3O1)[C@@H]1C=C[C@H]2O1 631760
O=C1C[C@H]2[C@H](O1)[C@H]1O[C@]1(C)CC/C=C(/CC2)\C 632354
O=C1C[C@@H]2[C@@](N1)(C)OC1=C2C(=O)CC(C1)(C)C 632944
O=C1CC[N@]2[C@H]3N1CC[N@@]1[C@H]3[N@@](CC2)CCC1 633536
O=C1CC[C@H]2N1CCc1c2[nH]c2c1cccc2 634114
O=C1CCCC2=C1C[C@H]1C(=O)CCC[C@@]1(O2)O 634697
O=C1CCCC2=C1C(=O)c1ccccc1C2=O 635271
O=C1CC(C)(C)Cc2c1cc1c(C)n[nH]c1n2 635849
O=C1CC(C)(C)CC2=C1Cc1c(N2)n[nH]c1C 636428
Nc1cccc2c1Oc1ccccc1C2(C)C 636998
N#Cc1cc2CCc3c(-c2[nH]c1=O)cccc3 637574
N#C[C@@H]1CCN([C@]21C(=O)Nc1c2cccc1)C 638156
N#CC1=C(N)Oc2c(C1)ccc1c2cccc1 638730
N#CC1=C(N)Oc2c(C1)c1ccccc1cc2 639304
N#CC1=C(N)OC2=C(C1)c1ccccc1CC2 639879
Cc1sc2c(c1C)c1nc[nH]c(=O)c1c(n2)C 640457
Cc1csc2c1c1c(cc2)sc2c1cccc2 641030
Cc1ccc[n+](c1)[H][O-]c1c(Cl)cccc1Cl 641612
Cc1cc(c2n1[BH2-]n1c(C)cc(c1[C+]2C)C)C 642196
Cc1c[n+]([O-])c2c(c1)CC[C@H]1[C@@H]2OC(O1)(C)C 642787
Cc1[nH]nc2-c3ccccc3S(=O)(=O)N(c12)C 643367
C[SiH]1[Si](C)(C)[Si](C)(C)[Si]([Si]([Si]1(C)C)(C)C)(C)C 643969
C[SiH-]12Sc3c(N1Cc1[n+]2cccc1)cccc3 644555
C[N@@H+]1CCc2c(C1)[nH]c1c2C(=O)CC(C1)(C)C 645143
C[N@@H+]1CCC=C2[C@H]1Cc1c[nH]c3c1c2ccc3 645727
C[C@]12C=C[C@H](c3c1cccc3)c1c2cccc1 646307
C[C@H]1CC[C@@]2([C@@H]3[C@@]1(O)OOC([C@@H]3CC2)(C)C)C 646905
CN1CCC=C2[C@H]1Cc1c[nH]c3c1c2ccc3 647483
CC1(C)Oc2ccccc2-c2c(O1)cccc2 648056
CC1(C)CCc2c(O1)ccc1c2oc(=O)cc1 648631
CC1(C)CCC[C@]2([C@H]1CCc1c2cccc1)C 649210
CC1(C)CCC[C@@]2([C@@H]1CCc1c2cccc1)C 649791
CC#Cc1ccccc1C#Cc1ccncc1 650359
C1C[C@H]2[C@@H](O1)c1c(NC2)ccc2c1cccc2 650942
C1C[C@@H]2CCC[C@H](C1)[B@@-]12C=Cc2[n+]1cccc2 651532
C1CC[C@@H]2[N@@](C1)CCc1c2[nH]c2c1cccc2 652116
Brc1cc2C[C@H]3CCN(c2c2c1cccc2)O3 652693
Brc1cc2CCc3ccc(CCc1cc2)cc3 653265
n1ncc2-c3c4c(-c2c1)cccc4ccc3 653839
n1cc2ccc3c4c2c(c1)ccc4c[nH+]c3 654382
c1nc2ccc3c4c2c(n1)ccc4ncn3 654921
c1ccc2c(c1)c1sc3c(c1s2)cccc3 655462
c1ccc2c(c1)c1cc[nH]c1c1c2cc[nH]1 656009
c1ccc2c(c1)c1[se]c3c(c1[se]2)cccc3 656556
c1ccc2c(c1)c1N3CC[C@@H](O3)Cc1cc2 657104
c1ccc2c(c1)[nH]c1-c3cccn3CCc21 657647
c1ccc2c(c1)[C@H]1Cc3c([C@H]1C2)cccc3 658196
c1ccc2c(c1)[C@@H]1[C@H]3[C@@H]1[C@@H]2c1c3cccc1 658756
c1ccc2c(c1)C[C@@H]1N2Cc2c1cccc2 659300
c1ccc2c(c1)C1=Cc3c(C1=C2)cccc3 659843
c1ccc2[n+](c1)[BH2-]Cc1[n+]([BH2-]C2)cccc1 660398
c1ccc2-c3c4c(-c2c1)cccc4ccc3 660939
c1ccc2-c3c([SiH2]c2c1)c1c([nH]3)cccc1 661489
c1ccc(cc1)C#CC#Cc1ccccc1 662027
c1ccc(cc1)C#CC#Cc1ccccc1 662564
c1cc2ccc3c4c2c(c1)ccc4ccc3 663103
c1cc2c(s1)ccc1c2ccc2c1ccs2 663642
c1cc2c(s1)c1ccc3c(c1cc2)scc3 664185
[nH]1cc2c(c1)SC(=C1Sc3c(S1)c[nH]c3)S2 664737
[O-]N1/C(=C\2/C=N[NH+]=C2)/[N+](=O)C(C1(C)C)(C)C 665302
[O-]/C=c/1\[n+]2ccccc2n2c1cccc2=O 665848
S=c1[nH]c2-c3[nH]c(=S)[nH]c3SSSSc2[nH]1 666400
S=C1N2CNCN3[C@H]2[C@@H]2N1CNCN2C3=S 666954
Oc1cccc2c1nc1c(O)cccc1c2 667493
O[C@@H]1c2ccccc2[C@H](c2c1cccc2)O 668039
O[C@@H]1c2ccccc2C=Cc2c1cccc2 668580
O[C@@H]1NC(=O)c2c1cc1C(=O)N[C@@H](c1c2)O 669133
O=c1oc2ccccc2c2c1N=CCC=C2 669671
O=c1oc2ccccc2c2c1CCCCC2 670207
O=c1c2ccccc2ccc2c1cccn2 670743
O=c1[nH]c(=O)c2c1sc1c(=O)[nH]c(=O)c1s2 671294
O=c1[nH]c(=O)c2c1cc1c(=O)[nH]c(=O)c1c2 671847
O=S1(=O)c2ccccc2Nc2c1cccc2 672386
O=P1c2ccccc2SSc2c1cccc2 672923
O=P1Oc2ccccc2-c2c(O1)cccc2 673465
O=C1c2ccccc2OCc2c1cccc2 674002
O=C1c2ccccc2CCc2c1cccc2 674538
O=C1c2ccccc2CCC[C@]21NN=CC2 675078
O=C1c2ccccc2CCC[C@@]21NN=CC2 675619
O=C1c2ccccc2C(=O)c2c1cccc2 676158
O=C1c2ccccc2C(=C)c2c1cccc2 676697
O=C1NC[C@H]2[C@@H](c3c1[nH]c1c3cccc1)N2 677249
O=C1NCC(=O)NCC(=O)NCC(=O)NC1 677790
O=C1NC2(CCCCC2)Oc2c1cccc2 678328
O=C1NC(=O)[C@H]2[C@@H]1[C@@H]1O[C@H]2c2c1cccc2 678887
O=C1N2c3ccccc3[C@@H]([C@@H]2NC1(C)C)O 679437
O=C1N2COCN3[C@H]2[C@@H]2N1COCN2C3=O 679985
O=C1N2CNCN3[C@H]2[C@@H]2N1CNCN2C3=O 680533
O=C1CSc2c(CN1)c1c(n2C)cccc1 681073
O=C1CC[C@H]2C(=CC[C@@H]3[C@H]2C(=O)NC3=O)N1 681630
O=C1CCCC2=C1CC1=C(O2)CCCC1=O 682171
O=C1CCCC2=C1CC1=C(N2)CCCC1=O 682712
O=C1CC(C)(C)Cc2c1cc1cn[nH]c1n2 683255
O=C1CC(C)(C)CC2=C1CC=C1N2CCS1 683797
O=C1C=C[C@]2(C=C1)CCOc1c2cccc1 684341
O=C1C(=O)C2=C(c3c1cccc3)OCCC2 684883
Nc1ncc2c(n1)Nc1ccccc1C=N2 685421
Nc1cc2cccc3c2c(c1)C(=O)NC3=O 685962
NC1=CCc2c(O1)c1ccccc1oc2=O 686501
N1=C/C(=c\2/o[n-]/c(=C\3/[N-]ON=C3)/o[n-]2)/[N-]O1 687064
N#Cc1ccccc1C#Cc1ccccc1 687599
N#C[C@]12CON([C@@H]2c2c(OC1)cccc2)C 688147
N#CC1=C(N)OC2=C(C1)C(=O)CC(C2)(C)C 688694
N#CC(=c1ccc(=C(C#N)C#N)cc1)C#N 689237
N#CC(=C1c2ccsc2-c2c1ccs2)C#N 689778
N#CC(=C1c2ccccc2C(=O)C1=C)C#N 690322
Fc1cc2OC[C@@H](n3c2c(c1)c(=O)cc3)C 690869
Fc1c(F)c(F)c2c(c1F)ccc(c2F)F 691410
F[B-]1(F)[NH+]=Cc2c(O1)ccc1c2cccc1 691957
F[B-]1(F)OC=Cc2[n+]1c1ccccc1nc2 692501
F[B-]1(F)OC=Cc2[n+]1c1ccccc1cc2 693045
Clc1cn2c(c1)[CH+]c1n([B-]2(F)F)cc(c1)Cl 693597
Clc1ccc2c(c1)Nc1ccccc1CC2 694137
Clc1ccc2c(c1)N=Cc1c(O2)nccc1 694679
Clc1ccc2c(c1)N=Cc1c(N2)cccc1 695221
Clc1ccc2c(c1)C=Nc1c(O2)cccc1 695763
Cc1nc(C)cc(c1)C#Cc1ccccc1 696302
Cc1cn2c(c1)[CH-]c1n([B-]2(F)F)cc(c1)C 696852
Cc1ccn2c1[CH+]c1c(C)ccn1[B-]2(F)F 697398
Cc1ccc2n1[B-](F)(F)n1c([CH+]2)ccc1C 697946
Cc1ccc2c(n1)oc1c(c2=O)cccc1 698486
Cc1ccc2c(c1)cc1c([o+]2)ccc(c1)C 699030
Cc1ccc2c(c1)[PH-]=c1c(=[O+]2)ccc(c1)C 699580
Cc1ccc2c(c1)C(C)(C)[C@@H](CC2(C)C)C 700129
Cc1cc[n+]2c(-c3cccc[n+]3CCC2)c1 700673
Cc1cc(c2n1[BH2-]n1c(C)cc(c1[CH+]2)C)C 701223
Cc1cc(c2n1[B-](F)(F)n1c([CH-]2)ccc1)C 701773
Cc1cc(C#Cc2cccnc2)nc(n1)N 702311
C[Si@@H]1[Si](C)(C)[Si](C)(C)[Si@H]([Si]([Si]1(C)C)(C)C)C 702881
C[N+]1(C)Cc2c([B-]31OBOBO3)cccc2 703432
C[C@]12CCC[C@@]2(C)[C@H]2[C@]3(CC1)C[C@@H]3CCC2 703992
C[C@H]1N=C2C[C@@H]3[C@H](C[C@@]2(OC1=O)C)C3(C)C 704552
C[C@H]1CCCc2c1cc(O)c1c2cccc1 705093
C[C@H]1CCC[C@]2([C@H]1CCc1c2cccc1)C 705641
C[C@H]1CCC[C@]2([C@H]1CCC1=C2CCCC1)C 706190
C[C@@H]1C[C@H](O)[C@@]23[C@H]([C@H]1C)CCC=C3COC2 706751
C[C@@H]1CCC[C@@]2([C@@H]1CCc1c2cccc1)C 707302
C[C@@H]1CCC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CCC1)C 707863
C[C@@H]1CCC[C@@]2(C1)N(C)C(=O)[C@H]1[N@@]2OCC1 708422
CC1N(C)c2cccc3c2c(N1C)ccc3 708961
CC1(C)c2ccccc2Oc2c1cccc2 709498
CC1(C)Sc2c(S1)cc1c(c2)SC(S1)(C)C 710043
CC1(C)O[C@H]2[C@@H](O1)CO[C@H]1[C@@H]2OC(O1)(C)C 710608
CC1(C)O[C@@H]2[C@H](O1)CO[C@@H]1[C@H]2OC(O1)(C)C 711169
CC1(C)OC[C@H]2[C@@H](O1)[C@@H]1OC(O[C@@H]1O2)(C)C 711731
C=C1c2ccccc2C=Cc2c1cccc2 712268
C1Cc2ccc(cc2)CCc2ccc1cc2 712805
C1C[C@H]2[C@@H](N1)c1ccccc1N1[C@@H]2CCC1 713358
C1C[C@H]2C[C@@H]1c1c2cc2c(c1)[C@@H]1CC[C@H]2C1 713917
C1C[C@@H]2c3c([C@H]1c1c2cccc1)cccc3 714465
C1CN[P@@]2(=N[PH2]=N[P@]3(=N2)NCCCO3)OC1 715018
C1CNCC[N@]2CNC[C@@H]2CNCCNC1 715562
C1CC[C@]2(OC1)OCCC1(C2)SCCCS1 716104
C1=C[C@@H]2c3c([C@H]1c1c2cccc1)cccc3 716655
c1ccc2c(c1)nc1c(n2)[C@@H]2C[C@H]1cc2 717204
c1ccc2c(c1)c1ccccc1o[pH]o2 717711
c1ccc2c(c1)Sc1ccccc1C=N2 718217
c1ccc2c(c1)Oc1ccccc1C=N2 718723
c1ccc2c(c1)Nc1ccccc1CC2 719227
c1ccc2c(c1)CCc1c(C2)cccc1 719733
c1ccc2c(c1)C=Cc1c(N2)cccc1 720240
c1ccc2c(c1)C=Cc1c(C2)cccc1 720747
c1ccc2c(-c3ccccc3COC2)c1 721252
c1ccc2c(-c3ccccc3CNC2)c1 721757
c1ccc2c(-c3ccccc3C32CC3)c1 722264
c1ccc2-c3[n+]4c(-c2c1)cccc4c[cH-]3 722779
c1cc2c(s1)c1ccsc1c1c2scc1 723285
[SiH2]1[C@@H]2c3c([C@H]1c1c2cccc1)cccc3 723808
[O-][n+]1c2ccccc2cc2c1cccc2 724317
[NH2+]=C1c2cccn2[B-](n2c1ccc2)(F)F 724832
[CH-]=C=C1NC(C[C@@]21CCC[C@H](C2)C)(C)C 725352
[C-3]c1c2nc[c-]cc2[c-]c2c1nc[c-]c2 725867
Oc1cccc2c1c1ccccc1cc2 726369
Oc1ccc2c(c1)n(C)c1c2cccc1 726875
Oc1cc2ccccc2c2c1cccc2 727377
OC1c2ccccc2Oc2c1cccc2 727879
OC1c2ccccc2Cc2c1cccc2 728381
OC1(CCCCC1)C#Cc1ccccc1 728884
O=c1occc2c1n(C)c1c2cccc1 729389
O=c1occ2c(-c3ccccc3C2=O)c1 729896
O=c1oc2ccccc2c2c1CCCO2 730399
O=c1oc2ccccc2c2c1CC=CO2 730903
O=c1ccc2c(o1)ccc1c2cccc1 731408
O=c1ccc2c(o1)c1ccccc1cc2 731913
O=c1c2ccccc2sc2c1cccc2 732416
O=c1c2ccccc2oc2c1cccc2 732920
O=c1c2ccccc2nc2n1cccc2 733423
O=c1c2ccccc2[nH]c2c1cccc2 733929
O=c1[nH]ccc2-c3c(OCc12)cccc3 734438
O=c1[nH]c2ccccc2c2c1cccc2 734944
O=c1[nH]c(=O)c2c(c3c1ccs3)scc2 735455
O=[P@H]1OC[C@@H]2[C@H](O1)[C@H]1OC(O[C@H]1O2)(C)C 735987
O=[P@@H]1OC[C@@H]2[C@H](O1)[C@H]1OC(O[C@H]1O2)(C)C 736519
O=[P@@H]1NCc2c(O1)ccc1c2cccc1 737030
O=S1c2ccccc2Nc2c1cccc2 737534
O=S1(=O)c2ccccc2-c2c1cccc2 738042
O=C1c2ccccc2OC[C@@]21ON=CC2 738551
O=C1c2ccccc2Cc2c1cccc2 739054
O=C1c2ccccc2C(=O)c2c1[nH]cc2 739563
O=C1c2ccccc2C(=O)C21NCCN2 740069
O=C1[C@@H]2C[C@@H]3C([C@H]1C(=O)[C@H](C2=O)C3)(C)C 740600
O=C1O[C@@H]2[C@H](C1)[C@H]1C(=O)CC[C@]1(CC2)C 741126
O=C1OCOc2c1ccc1c2cccc1 741629
O=C1OCOc2c1cc1ccccc1c2 742132
O=C1OC2(c3c1cccc3)CCNCC2 742637
O=C1OC(=O)c2c3c1cccc3ccc2 743143
O=C1NCCCc2c1[nH]c1c2cccc1 743649
O=C1NC(=O)c2c3c1cccc3ccc2 744155
O=C1NC(=O)c2c1c1ccccc1nc2 744661
O=C1NC(=O)c2c1c(F)c(c(c2F)F)F 745171
O=C1NC(=O)c2c1c(Cl)c(c(c2Cl)Cl)Cl 745685
O=C1NC(=O)[C@H]2[C@@H]1[C@@]1(C)cc[C@@]2(C1=O)C 746217
O=C1C[N@]2C[N@@](CN1C)CC(=O)N(C2)C 746732
O=C1C[C@]2(C)C=C[C@H]1[C@@H]1[C@H]2CC(C1)(C)C 747258
O=C1CN=C2[C@H](O1)[C@H]1CC[C@@]2(C1(C)C)C 747780
O=C1CN=C2[C@@](O1)(C)[C@@H]1C[C@H](C2)C1(C)C 748305
O=C1CN=C2[C@@H](O1)[C@]1(C)CC[C@H]2C1(C)C 748827
O=C1CC[C@@H]2[C@]1(C)CCC1(C2)OCCO1 749342
O=C1CCC[C@H]2N1CCc1c2cccc1 749849
O=C1CCC[C@@H]2N1CCc1c2cccc1 750357
O=C1CCC2(CC1)C(=O)OC(=CC2=O)C 750867
O=C1C2(OCCO2)[C@@H]2C([C@@]1(C)CC2)(C)C 751387
Nc1ccccc1C#Cc1ccccc1 751888
Nc1c2ccccc2[nH+]c2c1cccc2 752394
Nc1[nH]c2cc3nc[nH]c3cc2c(=O)[nH+]1 752909
NC1=N[C@@H]2[C@H](O1)CNc1n2cnc1C#N 753424
NC1=CCc2c(O1)ccc1c2cccc1 753929
NC1=CCc2c(O1)c1ccccc1cc2 754434
N=c1ccc2-c(c1)[nH]c1c(n2)cccc1 754945
N=C1c2ccccc2N(S(=O)(=O)[C@H]1Cl)C 755459
N1C[C@]23C=C[C@H](O2)[C@H]2[C@@H]3[C@]3(C1)C=C[C@H]2O3 755996
N1CCOCCOCCOCCOCC1 756494
N1CC#CCNCC#CCNCC#CC1 756995
N#Cc1cc2CCCCCCc2[nH]c1=N 757500
N#Cc1c2CCCCc2cc(c1N)C#N 758004
N#CC(=C1OC(C(=C)[C+]1C#N)(C)C)C#N 758518
N#CC(=C1CCSc2c1cccc2)C#N 759023
N#CC(=C1CCCc2c1cccc2)C#N 759529
F[B-]1(F)OC=Cc2[n+]1c1ccccc1s2 760040
Clc1ccc2c(n1)c1ccccc1cc2 760546
Clc1ccc2c(c1)c1cc(Cl)ccc1[nH]2 761058
Clc1ccc2c(c1)NC(=O)[C@@]12CC=CC1 761573
Clc1ccc2-c3c(Cc2c1)cc(cc3)Cl 762083
Clc1c2ccccc2cc2c1cccc2 762588
Cl[P@@H]1=N[P@]2(=NP(=N1)(Cl)Cl)NCCCN2C 763109
ClP1(=NP23(P([N-]1)([N-]3)(Cl)OCCCO2)Cl)Cl 763638
Cc1nnc2n1-c1ccccc1C=NC2 764149
Cc1cnc2c(n1)n(C)c(=O)n(c2=O)C 764659
Cc1cccc2c1Nc1ccccc1S2 765161
Cc1ccc2c(c1)c1ccccc1cn2 765666
Cc1ccc2c(c1)c1ccccc1cc2 766170
Cc1ccc2c(c1)c1cc(C)ccc1[nH]2 766679
Cc1cc2c(s1)Nc1c([NH+]=C2)cccc1 767190
Cc1cc2c(s1)Nc1c(N=C2)cccc1 767698
Cc1cc2C=C(O)C(=O)C(=C)c2c(c1)O 768210
Cc1cc(C)c2c(n1)n1ccnc1cc2 768716
Cc1c2ncccc2cc2c1nccc2 769218
C[n+]1c2ccccc2cc2c1cccc2 769723
C[n+]1c2ccccc2[s+]c2c1cccc2 770231
C[N+]1=c2ccccc2=[BH-]c2c1cccc2 770743
C[C@H]1CCc2c(O1)c(C)c(c(c2C)O)C 771255
C[C@@]12C[C@]3(C)O[C@]([P@H]2=O)(C[C@](O1)(O3)C)C 771785
C[C@@]1(O)CC[C@@H]2[C@](C1)(C)CCCC2(C)C 772306
C[C@@H]1C[C@H]2CC(=O)C[C@@]3(C1)[C@@H]2CCCN3 772831
CN1c2ccccc2Sc2c1cccc2 773333
CN1c2ccccc2Cc2c1cccc2 773836
CN1CN(C)c2c3c1cccc3ccc2 774340
CN1CCC[C@]21C(=O)Nc1c2cccc1 774848
CN1CCC[C@@]21C(=O)Nc1c2cccc1 775357
CN1C(=O)CC(=O)N(c2c1cccc2)C 775865
CC1=C(C)c2c(C1)c(C)c(c(c2C)C)C 776376
CC1(C)c2ccccc2-c2c1cccc2 776881
CC1(C)[C@@H]2CCCC=C2c2c1cccc2 777391
CC1(C)O[C@@H]2[C@H](O1)c1ncccc1CC2 777906
CC1(C)C=[NH+]c2c1c1ccccc1cc2 778415
C=C=C1c2ccccc2-c2c1cccc2 778920
C=C1c2cccn2[B-](n2c1ccc2)(F)F 779430
C=C1c2ccccc2Oc2c1cccc2 779933
C1COCCOCC[NH2+]CCOCCO1 780436
C1COC2(O1)c1ccsc1-c1c2ccs1 780943
C1CCC2(CC1)OCc1c(O2)cccc1 781451
C1=Cc2cc3ccccc3cc2C=CS1 781955
C1=CCc2c(NC1)cc1c(c2)cccc1 782463
Brc1cn2c(c1)[CH+]c1n([B-]2(F)F)ccc1 782979
Brc1ccc2c(c1)ccc1c2cc(o1)C 783487
Brc1ccc2c(c1)c1cc(Br)ccc1[nH]2 783999
Brc1ccc2c(c1)[C@]1(CNCC1)C(=O)N2 784514
Brc1ccc2c(c1)C(=N)CS(=O)(=O)N2C 785027
Brc1ccc2-c3c(Cc2c1)cc(cc3)Br 785538
Brc1cc2n(c1Br)cc1n(c2=O)CCC1 786049
Brc1c2ccccc2cc2c1cccc2 786554
c1n[nH+]c2c(n1)cc1c(c2)[nH+]ncn1 787068
c1cnc2c(n1)cc1c(c2)nccn1 787541
c1cnc2c(c1)ccc1c2[nH+]ccc1 788016
c1cnc2c(c1)cc1c(c2)nccc1 788489
c1ccc2c(n1)c1ncccc1cc2 788960
c1ccc2c(c1)nc1c(n2)cccc1 789433
c1ccc2c(c1)nc1c(c2)cncc1 789906
c1ccc2c(c1)nc1c(c2)cccc1 790379
c1ccc2c(c1)cnc1c2cccc1 790850
c1ccc2c(c1)ccc1c2nccc1 791321
c1ccc2c(c1)ccc1c2cccn1 791792
c1ccc2c(c1)cc1c(c2)cccc1 792265
c1ccc2c(c1)c[nH+]c1c2cccc1 792740
c1ccc2c(c1)c1ccccc1cc2 793211
c1ccc2c(c1)[s+]c1c(n2)cccc1 793687
c1ccc2c(c1)[o+]c1c(c2)cccc1 794164
c1ccc2c(c1)[nH+]c1c(n2)cccc1 794641
c1ccc2c(c1)[nH+]c1c(c2)cccc1 795118
c1ccc2c(c1)[nH+]c1c([s+]2)cccc1 795598
c1ccc2c(c1)[nH+]c1c([o+]2)cccc1 796079
c1ccc2c(c1)[nH+]c1c([nH+]2)cccc1 796560
c1ccc2c(c1)[SH+]c1c(S2)cccc1 797037
c1ccc2c(c1)[SH+]c1c(O2)cccc1 797516
c1ccc2c(c1)[BH-]=c1c(=[BH-]2)cccc1 798000
c1ccc2c(c1)Sc1c(N2)cccc1 798473
c1ccc2c(c1)Oc1c(N2)cccc1 798947
c1ccc2c(c1)Oc1c(C2)cccc1 799420
c1ccc2c(c1)Nc1c(C2)cccc1 799893
c1ccc2c(c1)Cc1c(C2)cccc1 800366
c1ccc2c(-c3ccccc3CC2)c1 800838
c1ccc2-c3ccccc3OCc2c1 801308
c1ccc2-c3ccccc3NCc2c1 801778
c1ccc(cn1)C#Cc1ccncc1 802248
c1ccc(cc1)C#Cc1ccncc1 802718
c1ccc(cc1)C#Cc1cccnc1 803188
c1ccc(cc1)C#Cc1ccccn1 803658
c1ccc(cc1)C#Cc1ccccc1 804128
c1cc2csc3c2c2c1scc2cc3 804599
[O-]C1=CN(C)S(=O)(=O)c2c1cccc2 805080
[H+]1[BH+3]234[BH+3]561[BH+3]173[BH+3]34([H+]2)[BH+3]247[BH+3]761[BH+3]165[H+][BH+3]586[BH+3]32([BH+3]4715)[H+]8 805642
[H+]1[BH+2]23[H+][BH+3]452[BH+3]263[BH+2]31[BH+3]178[BH+3]923[BH+3]246[BH+3]345[BH+3]7([H+]1)([BH+3]8923)[H+]4 806201
[BH3-][P@@H]1=c2ccccc2=C2[C+]1C=CC=C2 806687
[BH-]1=[NH+]c2c(C=C1)cc1c(c2)cccc1 807171
S=C1NC(=S)S/C/1=C\1/SC(=S)NC1=S 807651
P=C1c2ccccc2-c2c1cccc2 808128
Oc1cccc2c1c1ccccc1[nH]2 808601
Oc1cccc2c1[nH]c1c2cccc1 809073
Oc1ccc2c3c1CCCN3CCC2 809542
Oc1ccc2c(c1)[nH]c1c2cccc1 810016
Oc1cc2occc(=O)c2c(c1O)O 810488
Oc1cc(O)c2c(c1Br)occc2=O 810961
Oc1cc(O)c2c(c1)occ(c2=O)O 811436
Oc1cc(O)c2c(c1)[o+]cc(c2[O-])O 811915
O[I-]N1C(=O)c2c(S1(=O)=O)cccc2 812394
O[C@@]12CCCCC[C@@H]1c1c2cccc1 812874
O[C@@H]1[C@@H]2CC[C@@]1(O)c1c(O2)cccc1 813361
O[C@@H]1Cc2c1c(C)c1c(c2C)[C@H](C1)O 813845
O[C@@H]1CC[C@H]2[C@]1(O)c1ccccc1O2 814328
OC1c2ccccc2-c2c1cccc2 814798
OC1=CN(C)S(=O)(=O)c2c1cccc2 815274
OC1=CCC[C@H]2[C@@H]1Oc1c2cccc1 815754
OC1=CC=C[C+](/C/1=C/1\C(=CC1=O)[O-])O 816240
OB1OBO[B-]2(O1)OB(O)OB(O2)O 816716
O=c1oc2ccccc2c2c1cco2 817186
O=c1oc2ccccc2c2c1CCO2 817656
O=c1oc2ccccc2c2c1CCC2 818126
O=c1ccoc2c1cc1OCOc1c2 818596
O=c1ccc2c(o1)cc1c(c2)cco1 819070
O=c1[nH]ncn2c1nc1c2cccc1 819543
O=c1[nH]cnc2c1sc1c2cccc1 820016
O=c1[nH]cnc2c1oc1c2cccc1 820490
O=c1[nH]cnc2c1cc1[nH]cnc1c2 820966
O=c1[nH]cnc2c1c1CCSCc1s2 821439
O=c1[nH]cnc2c1c1CCNCc1s2 821914
O=c1[nH]cnc2c1c1CCCCc1s2 822388
O=c1[nH]c2ncnn2c2c1cccc2 822862
O=S1(=O)N[C@H]2[C@]3(C1)CC[C@H](C2)C3(C)C 823352
O=S1(=O)N[C@@H]2[C@@]3(C1)CC[C@@H](C2)C3(C)C 823846
O=P1c2ccccc2-c2c1cccc2 824318
O=C1c2ccccc2[C@H]2N1CCCC2 824793
O=C1c2ccccc2-c2c1ccnn2 825264
O=C1c2ccccc2-c2c1cccn2 825735
O=C1c2ccccc2-c2c1cccc2 826206
O=C1[C@]2(Cl)CC[C@]([C@@]31CCCO3)(C2)Cl 826694
O=C1[C@H](O)c2ccccc2C(=O)N1C 827173
O=C1[C@@H]2CCCN2C(=O)[C@@H]2N1CCC2 827656
O=C1Oc2ccccc2[C@H]2[C@@H]1COC2 828135
O=C1OCc2c1cc1ccccc1c2 828605
O=C1OC[C@H]2[C@@H]1[C@H]1C(=C([C@@H]2[P@H]1=S)C)C 829103
O=C1OC[C@H]2[C@@H](C1)C1=CC(=O)C[C@@H]1C2 829595
O=C1OC2(CCCCC2)OC(=O)C1=C 830069
O=C1Nc2c([C@]31C[NH2+]CC3)cccc2 830549
O=C1Nc2c([C@]31CNCC3)cccc2 831024
O=C1Nc2c([C@]31CCCN3)cccc2 831499
O=C1Nc2c([C@]31C=CCC3)cccc2 831975
O=C1Nc2c([C@@]31NN=CC3)cccc2 832452
O=C1Nc2c([C@@]31CNCC3)cccc2 832928
O=C1Nc2c([C@@]31CCCN3)cccc2 833404
O=C1Nc2c([C@@]31CCC=N3)cccc2 833881
O=C1Nc2c([C@@]31C=NCC3)cccc2 834358
O=C1N[C@]2(C)C[C@@H]3[C@H]1CC[C@@H]3C(=O)N2 834850
O=C1NC=NS(=O)(=O)c2c1cccc2 835325
O=C1NC(=O)c2c1cc1[nH+]c[nH]c1c2 835806
O=C1C[C@H]2OC[C@H]3[C@H]4[C@]1(CCC4)O[C@@H]23 836300
O=C1CCc2c(O1)cc1c(c2)OCO1 836774
O=C1CCc2c(O1)[nH]c1c2cccc1 837249
O=C1CC[C@@H]2C1=Cc1ccccc1O2 837725
O=C1CCNc2c1cc1OCOc1c2 838195
O=C1CCNc2c(N1C)cccc2C 838665
O=C1CCCc2n1c1ccccc1c2 839135
O=C1CCCc2c1c1ccccc1[nH]2 839608
O=C1CCCc2c1[nH]c1c2cccc1 840081
O=C1CCC[C@@]21C[C@@]1(C2)CCCC1=O 840562
O=C1CCC2=C(O1)CC(CC2=O)(C)C 841038
O/C=C/1\C(=O)OC(=O)c2c1cccc2 841515
Nc1nn2c(n1)c1ccccc1nc2 841986
Nc1nc2ccccc2c2c1nc[nH]2 842458
NC1=CCc2c(O1)c1ccccc1s2 842930
NC1=CCC2=C(O1)CC(CC2=O)(C)C 843407
NC1=C(Cc2c(O1)ccc(c2)Br)C#N 843883
N=C1c2cccnc2-c2c1cccn2 844355
N=C1c2ccccc2-c2c1cccc2 844826
N=C1c2cccc3c2C(=CCC3)C1=N 845300
N=C1CS(=O)(=O)N(c2c1cccc2)C 845776
N=C1C(=O)c2c3c1cccc3ccc2 846250
N=C1C(=N)c2c3c1cccc3ccc2 846723
N1COc2c(C1)c1ccccc1cc2 847194
N1CCc2c(C=C1)[nH]c1c2cccc1 847669
N#Cc1cnc2c(c1)CCCCCC2 848139
N#C[C@H]1O[N@]2[C@@]3([C@H]1CCC3)CCCC2 848626
N#CC=c1ccc(=C(C#N)C#N)cc1 849100
N#CC1=CC(OC1=C(C#N)C#N)(C)C 849576
N#CC1=C(N)Oc2c([C@@H]1C)c(C)[nH]n2 850059
N#CC1=C(N)OC2=C(C1)C(=O)CCC2 850536
N#CC1(C#N)C=CC2=CC=CC=C[C@H]12 851015
Fc1cc(F)c2c(c1N)c(=O)cc[nH]2 851492
Fc1c(F)c(F)c(c2c1cccc2)F 851965
F[B-]1(F)n2cccc2[N-]c2n1ccc2 852442
F[B-]1(F)n2cccc2[CH+]c2n1ccc2 852920
FC1(F)c2cscc2C(C1(F)F)(F)F 853395
Cn1cnc2c1c(=O)n(C)c(=O)n2C 853871
Cn1ccc2c1c1ccccc1cc2 854340
Cn1cc[n+]2c1[BH2-][n+]1ccn(c1[BH2-]2)C 854827
Cn1c2nccnc2c2c1cccc2 855296
Cn1c2ncccc2c(=O)n(c1=O)C 855769
Cn1c2ccccc2c2c1cccc2 856238
Cn1c2ccccc2c2c1CNCC2 856707
Cn1c2ccccc2c2c1CCCC2 857176
Clc1ccc2c(c1C)N1CC[C@@H](C2)O1 857655
Clc1ccc2c(c1)c1ccccc1[nH]2 858131
Clc1cc(Cl)c2c(c1)C(=O)C(=C)CO2 858611
ClC1=C(Cl)[C@@]2(Cl)CC[C@]1(Cl)C(=O)C2=O 859102
Cc1oc2c(c1)c1ccccc1cc2 859577
Cc1n[nH]c2c1cc1c(C)n[nH]c1n2 860054
Cc1cccc2c1c1ccccc1[nH]2 860526
Cc1ccc2c(c1)c1ccccc1[nH]2 861000
Cc1cc2c(o1)c1ccccc1cc2 861471
Cc1cc(O)c2c(c1)cc(c(c2)O)O 861946
Cc1[nH]cc2-c3c(CCc12)cccc3 862421
C[n+]1ccn2c1ccc1c2nccc1 862893
C[c-]1c2cccc[n+]2c2c1cccc2 863368
C[Si]1(C)[SiH2][Si](C)(C)[Si]([SiH2][Si]1(C)C)(C)C 863867
C[O+]1[BH2-]c2c([BH2-]1)c(F)c(c(c2F)F)F 864361
C[N+]1(C)Cc2c3c1cccc3ccc2 864835
C[C@]12O[C@@]3(C)C[C@@](O2)(P[C@@](C1)(O3)C)C 865329
C[C@H]1O[C@@]2(C)C[C@]3(O[C@@H]1[C@](O2)(C)O3)C 865826
C[C@H]1OCC2=C(C1)C(=O)[C@H]1[C@@H]([C@H]2O)O1 866320
C[C@H]1Nc2ccccc2SC(C1)(C)C 866795
C[C@H]1CC[C@]2([C@H]([C@H]1C)CCC=C2C)C 867283
C[C@@]12O[C@]3(C)C[C@](O2)(P[C@](C1)(O3)C)C 867775
C[C@@H]1Nc2ccccc2NC(C1)(C)C 868252
C[C@@H]1C[C@]2(C)C[C@@](C1)(C)C(=O)NC2=O 868741
C[C@@H]1CC[C@@]2([C@@H]([C@@H]1C)CCCC2=C)C 869232
CN1c2ccccc2[C@]2([C@@H]1NCC2)C 869711
CN1C[C@H]2C(=N1)c1ccccc1OC2 870187
CN1CCc2c(C1)cc1c(c2)OCO1 870660
CN1CC[C@H]2[C@@H]1N(C)c1c2cccc1 871140
CN1CC[C@@H]2[C@H]1c1ccccc1OC2 871618
CN1C=C([O-])c2c(S1(=O)=O)cc(s2)Cl 872100
CC1c2ccccc2-c2c1cccc2 872573
CC1=CCC2=C(N1)CCC(C2=O)(C)C 873049
CC1=CCC2=C(N1)CC(CC2=O)(C)C 873525
CC1=CC(=[N+]2[Si-](O1)(C)(C)OC(=O)C2)C 874012
CC1(C)[N+](=O)C(c2c1cccc2)(C)C 874492
CC1(C)CCC(c2c1nncn2)(C)C 874965
CC1(C)CCC(c2c1cccc2)(C)C 875438
CC#Cc1cc(F)c(cc1F)C#CC 875909
C=c1sc2n(c1=O)c1c(n2)cccc1 876384
C=C1c2ccccc2-c2c1cccc2 876856
C=C1CCc2c(O1)[nH]c1c2cccc1 877331
C=C1CC[C@@H]2[C@](C1)(C)CCCC2(C)C 877813
C1[C@@H]2C[C@@H]3[C@@H]4[C@H]1[C@@H]1[C@H](C2)[C@H]3C[C@@H](C1)C4 878327
C1NC[C@H]2C(=Cc3c2cccc3)C=C1 878804
C1Cc2nc[nH]c2[C@H]2[C@@H]1C(=O)NC2=O 879289
C1Cc2nc[nH]c2[C@@H]2[C@H]1C(=O)NC2=O 879774
C1Cc2c([C@@H]3[C@H]1C(=O)NC3=O)nc[nH]2 880261
C1C[NH2+]CC[NH2+]CCC[NH2+]CC[NH2+]C1 880746
C1CSC2=C(S1)S/C(=C/1\SC=CS1)/S2 881226
C1COC2=C(O1)S/C(=C/1\SC=CS1)/S2 881712
C1CNCC[NH2+]CCCNCC[NH2+]C1 882191
C1CNCCNCCCNCCNC1 882656
C1CCc2c(C1)nc1c(c2)cccc1 883129
C1CCc2c(C1)cc1c(c2)cccc1 883602
C1CCc2c(C1)[nH+]c1c(c2)cccc1 884079
C1CC[C@H]2[C@@H](O1)c1ccccc1NC2 884559
C1CCC2=C(C1)S/C(=C/1\SC=CS1)/S2 885039
C1=Cc2c(OC1)ccc1c2cccc1 885515
C1=COc2c(C1)c1ccccc1cc2 885987
C1=CO[B-]2(O[CH+]1)Oc1c(O2)cccc1 886468
C1=CCc2c(C1)cc1c(c2)CC=CC1 886943
C/C=C/1\C(=O)Oc2c(C1=O)cccc2 887420
Brc1ccc2c(c1)ccc1c2cco1 887892
Brc1ccc2c(c1)c1ccccc1[nH]2 888368
Brc1ccc2c(c1)c1CCOc1cc2 888841
Brc1ccc2-c3c(Cc2c1)cccc3 889315
c1cnc2-c3c(Cc2c1)cccn3 889787
c1cn[n+]2c(c1)[n-]c1c2cccc1 890231
c1ccc2c(c1)sc1c2cccc1 890669
c1ccc2c(c1)oc1c2cccc1 891108
c1ccc2c(c1)nc1c(c2)cco1 891548
c1ccc2c(c1)ccc1c2cco1 891986
c1ccc2c(c1)cc[n+]1c2cc[n-]1 892430
c1ccc2c(c1)cc[n+]1c2cc[cH-]1 892875
c1ccc2c(c1)cc1c(c2)cco1 893315
c1ccc2c(c1)c1n[n-]c[n+]1nc2 893759
c1ccc2c(c1)c1n[n-]c[n+]1cc2 894203
c1ccc2c(c1)c1c[cH-]c[n+]1cc2 894648
c1ccc2c(c1)c1[nH]cnc1cn2 895089
c1ccc2c(c1)c1[nH]ccc1cc2 895530
c1ccc2c(c1)[pH]c1c2cccc1 895971
c1ccc2c(c1)[nH]c1c2nccc1 896413
c1ccc2c(c1)[nH]c1c2ccnc1 896854
c1ccc2c(c1)[nH]c1c2cccn1 897295
c1ccc2c(c1)[nH]c1c2cccc1 897736
c1ccc2c(c1)[n+]1[cH-]ccc1cn2 898181
c1ccc2c(c1)[n+]1[cH-]ccc1cc2 898626
c1ccc2c(c1)[cH-]c1c2cccc1 899068
c1ccc2c(c1)[C@@H]1ON=C[C@H](C2)O1 899518
c1ccc2c(-c3sccc3CC2)c1 899957
c1ccc2=C3[C+]([BH-]=c2c1)C=CC=C3 900407
c1ccc2-c3cccn3CCc2c1 900844
c1ccc2-c3c([SiH2]c2c1)cccc3 901288
c1ccc2-c3c([BH2-]c2c1)cccc3 901733
c1ccc2-c3c(Cc2c1)cccc3 902172
c1ccc2-c3c(Bc2c1)cccc3 902611
c1ccc2-c3[n+]([SiH4-2][n+]2c1)cccc3 903063
c1ccc2-c3[n+]([BH2-]c2c1)cccc3 903511
c1ccc(cc1)C#Cc1n[nH]cn1 903951
c1ccc(cc1)C#Cc1cccs1 904388
c1ccc(cc1)C#Cc1c[nH]nn1 904829
c1cc[n+]2c(c1)[cH-]c1c2cccc1 905274
[NH2+]1CCc2c(C1)[nH]c1c2cccc1 905720
[H+]1[BH+3]234[BH+2]51[BH+3]162[BH+3]274[BH+3]483[H+][BH+3]394[BH+3]478[BH+3]762[BH2+3]51[BH+3]347[H+]9 906240
P=C1NC(CC21CCCCC2)(C)C 906679
P1Sc2cccc3c2c(S1)ccc3 907118
Oc1ccc2c(c1O)c(=O)cco2 907560
Oc1ccc2c(c1)occ(c2=O)O 907999
Oc1ccc2c(c1)oc(=O)cc2C 908438
Oc1cc2OCCC(=O)c2c(c1)O 908877
Oc1cc2CCOC(=O)c2c(c1)O 909316
Oc1cc(O)c2c(c1)occc2=O 909755
Oc1cc(=O)n(c2c1cccc2)C 910194
O[C@H]1CNc2c(NC1=O)cccc2 910635
O[C@H]1CCNc2c(C1)cc(F)cc2 911077
O[C@@]12CCN[C@@H]1Nc1c2cccc1 911522
O[C@@H]1[C@@H]2[C@@H]3[C@@H]([C@@H]4[C@H]1[C@@H]1[C@H]2C[C@H]3[C@H]41)O 912010
O[C@@H]1OOC2([C@](C1)(C)O)CCCC2 912458
OC1=CNS(=O)(=O)c2c1cccc2 912899
OC1=CC(=O)C(C(=O)C1(C)C)(C)C 913345
O=c1c2-c(ssn2)cc2c1n[s+]s2 913788
O=[P@H]1C=CC(c2c1cccc2)(C)C 914236
O=C1[O-][H+][O-]C(=O)c2c1cccc2 914684
O=C1O[H][O-]C(=O)c2c1cccc2 915127
O=C1O[C@H]2[C@]3(N1)CC[C@H](C2)C3(C)C 915581
O=C1OC[C@H]2[C@@H]1Cc1c2cccc1 916027
O=C1Nc2ccccc2N=CC1=C 916464
O=C1N[N-]C(=NN1)C#C[Si](C)(C)C 916911
O=C1N[C@@H]2[C@@H]3N1CNCN3C(=O)N2 917362
O=C1NN[C@H]2[C@]31CC[C@@H](C3(C)C)C2 917815
O=C1NC(C)(C)Nc2c1cccc2 918254
O=C1NC(=O)c2c1cc(Cl)c(c2)Cl 918698
O=C1NC(=O)[C@H]2[C@@H]1[C@H]1cc[C@@H]2C1=O 919159
O=C1NC(=O)[C@H]2[C@@H]1[C@@H]1CCC[N@@]1C2 919617
O=C1C[C@H]2C(=C1)c1c(O2)cccc1 920063
O=C1CNC(=O)c2c(N1)cccc2 920503
O=C1CCC[C@@]2([C@@H]1O)CCCC2=C 920950
O=C1CCCCCCCCCCC1 921383
O=C1CC(C)(C)Oc2c1cccc2 921822
O=C1CC(C)(C)Cc2c1cccn2 922261
O=C1CC(C)(C)Cc2c1cc([nH]2)C 922705
O=C1CC(C)(C)Cc2c1c(C)c[nH]2 923149
O=C1CC(C)(C)CC2=C1CC=CO2 923590
O=C1CC(=O)Nc2c(N1)cccc2 924030
O=C1C=C[C@]2(C=C1)N=CC(=O)N2C 924476
O=C1C=C[C@]2(C=C1)C=CC(=O)N2C 924922
O=C1C=CC(=O)c2c1c(O)ccc2 925363
O=C1C=C(O)C(=O)c2c1cccc2 925804
O=C1C=C(Cl)C(=O)c2c1cccc2 926246
O=C1C=C(C)C(=O)c2c1cccc2 926688
O=C1C=C(Br)C(=O)c2c1cccc2 927130
O1C[C@@H]2[C@H](N1)c1ccccc1OC2 927578
Nc1nc[nH]c2-c1c(=O)[nH]c(=O)n2 928025
NC1=N[C@H]2[C@@H](S1)CNc1n2cnc1 928473
N=C1Cc2c3c1cccc3ccc2 928911
N=C1CNS(=O)(=O)c2c1cccc2 929352
N1C[C@H]2[C@H](C1)Nc1c(C2)cccc1 929801
N1CCc2c3c(C1)cccc3[nH]c2 930242
N1CCc2c(C1)[nH]c1c2cccc1 930683
N1=Cc2c(CC1)c1c([nH]2)cccc1 931127
N#Cc1cnc2c(c1)CCCCC2 931564
N#Cc1cnc(c2c1nccc2)N 932001
N#Cc1cc2ccccc2oc1=O 932437
N#CC1=C(N)Oc2c(C1)cccc2 932877
N#CC1=C(N)Oc2c(C1)c(C)[nH]n2 933322
N#CC1=C(N)N2C(=CCC=C2C)C1 933764
N#CC1=C(C)C(=N)C(=O)N(C1=O)C 934209
N#CC(=C1OC(=O)C(=C)C1=C)C#N 934653
N#CC(=C1C=CCC(C1)(C)C)C#N 935095
Fc1ccc2c(c1)C[C@H]1ON2CC1 935537
Fc1ccc2c(c1)C[C@@H]1ON2CC1 935980
Fc1c2ss[n-]c2[nH+]c2c1ss[n-]2 936426
Fc1c2[BH2-]C[PH2+]c2c(c(c1F)F)F 936878
Fc1c(F)c(F)c2c(c1F)n[nH]c2 937322
Fc1c(F)c(F)c2c(c1F)[nH]nc2 937765
Fc1c(F)c(F)c2c(c1F)[nH]cn2 938208
F[B-]1(F)OCC(=[N+]2CCOCC2)O1 938653
FC1(F)C=CC(C(C=C1)(F)F)(F)F 939097
Cn1cnc2c1c1cc[nH]c1nc2 939536
Cn1cnc2c1c(=O)[nH]c(=O)n2C 939979
Cn1c2ccccc2c2c1scc2 940415
Cn1c2-c(ssn2)c(c(=S)c1=N)F 940859
Cn1c2-c(s[se]n2)c(c(=S)c1=N)F 941308
Cn1c(=O)n(C)c2c(c1=O)[nH]cn2 941756
Cn1c(=O)[nH]c2c(c1=O)cccn2 942199
Clc1nc[n+]2c(c1)C=CO[B-]2(F)F 942645
Clc1ccc2c(c1)S(=O)(=O)N=CN2 943090
Clc1ccc2c(c1)NCNS2(=O)=O 943533
Clc1ccc2c(c1)NC=NS2(=O)=O 943977
Clc1ccc2c(c1)C[C@H]1ON2CC1 944422
Clc1ccc2c(c1)C(C)(C)CCO2 944864
Clc1cc2[nH]ccc(=O)c2cc1F 945306
Clc1c2s[se+]nc2[nH+]c2c1[s+][se]n2 945758
Clc1c2[se][se+]nc2[nH+]c2c1[se][se+]n2 946218
Clc1c(Cl)c(Cl)c2c(c1Cl)CCC2 946667
ClC1=C(Cl)[C@@]2(C([C@@]1(Cl)CC2)(Cl)Cl)Cl 947130
Cc1oc2c(c1)c(C)cc(c2C)C 947576
Cc1oc2c(c1)c(C)c(c(c2)C)Cl 948019
Cc1oc2c(c1)c(C)c(c(c2)C)C 948462
Cc1oc2c(c1)c(C)c(c(c2)C)Br 948905
Cc1nc2cc[n-][n+]2c2c1CCC2 949348
Cc1ccc2c(c1)c(N)nc([nH+]2)N 949792
Cc1ccc2c(c1)C[C@H]1ON2CC1 950234
Cc1ccc2c(c1)COC(O2)(C)C 950674
Cc1cc(C)c2c(c1)oc(=O)cc2 951115
Cc1cc(=O)n(c2c1cccc2)C 951554
Cc1c2CCCn2c2c1cccc2 951990
C[n+]1c2[N-][SeH+]Sc2cc2c1n[se][s+]2 952443
C[Si]1(C)c2cscc2-c2c1scc2 952889
C[Si]1(C)[Si@@H]2CCCC[Si@H]1CCCC2 953342
C[Si]1(C)O[Si](c2c1cccc2)(C)C 953791
C[Si]1(C)C[Si](c2c1cccc2)(C)C 954239
C[N+]1(C)N=CO[SiH2-2]21OC=N[N+]2(C)C 954694
C[C@]12CCCC[C@H]2[C@](CCC1)(C)O 955143
C[C@H]1CC(C)(C)Sc2c1cccc2 955585
C[C@H]1CC(C)(C)Oc2c1cccc2 956028
C[C@@H]1OC[C@@H]2[C@@H](O1)[C@H](O)[C@H](CO2)O 956491
C[C@@H]1C[C@@]2(C)CNC(=O)[C@@](C1)(C2)C 956947
C[C@@H]1CC[C@@H]2[C@@H](C1)OCNC2(C)C 957400
C[C@@H]1CC(C)(C)Oc2c1cccc2 957843
CN1c2ccccc2C2(C1=O)CC2 958282
CN1c2ccccc2C(C1=C)(C)C 958721
CN1C[C@]2(C)CN([P@@]1(=N)N(C2)C)C 959171
CN1CCCNc2c1cccc2C 959606
CN1C=Cc2c(S1(=O)=O)cccc2 960047
CN1C=C([O-])c2c(S1(=O)=O)ccs2 960494
CCC#Cc1c(N)nc([nH+]c1C)N 960937
CC=C1C(=O)N(C)C(=O)N(C1=O)C 961381
CC1=CS/C(=C/2\SC(=C(S2)C)C)/S1 961828
CC1=CC[C@H]2[C@@H](C1)C(=O)N(C2=O)C 962284
CC1=C(C)CP[P-](=c2[nH]cc[nH]2)C1 962733
CC1(C)c2ccsc2-c2c1ccs2 963174
CC1(C)[C@H]2C[C@@H]1c1c(C2)nccc1 963625
CC1(C)[C@H]2C[C@@H]1c1c(C2)ccnc1 964074
CC1(C)[C@@H]2C[C@H]1c1c(C2)nccc1 964523
CC1(C)[C@@H]2C[C@H]1c1c(C2)ccnc1 964972
CC1(C)[C@@H]2CC[C@@]1(C)c1c2c[nH]n1 965424
CC1(C)O[C@@H]2[C@H](O1)[C@@H]1[C@H](O2)CCO1 965884
CC1(C)NC(c2c1cccc2)(C)C 966324
CC1(C)N=Cc2c(C1)cc(cc2)Cl 966766
CC1(C)CCc2c(O1)cc(cc2)O 967207
CC1(C)C=Cc2c(O1)cccc2O 967646
C=C1[C@@H]2CO[C@@H](O2)c2c1cccc2 968095
C=C1Cn2c(C1)cc1c2cccc1 968534
C=C1CSc2c(NC1=O)cccc2 968972
C=C1CC[C@@H]2[C@](C1)(C)CCC[C@H]2C 969424
C=C1CC(=O)Nc2c(N1)cccc2 969864
C=C1C=Cc2c(C1=O)c(O)ccc2 970305
C=C1C(=O)Oc2c(C1=O)cccc2 970746
C1Oc2c(C1)c1ccccc1cc2 971184
C1OCc2c(C1)oc1c2cccc1 971622
C1Nc2cccc3c2c(N1)ccc3 972060
C1Cc2c(N1)c1ccccc1cc2 972498
C1C[C@@H]2[C@H](O1)c1ccccc1NC2 972945
C1CN2CCCc3c2c(C1)ccc3 973383
C1CCc2c(C1)sc1c2cncn1 973821
C1CCc2c(C1)[nH]c1c2cccc1 974263
C1CC[C@]2(OC1)OC[C@H]1O[C@@H]2OC1 974713
C1CC2=Nc3c(CN2C1)cccc3 975152
C1CC2(C1)CCc1c(O2)cccc1 975592
C1=NO[Si-2]23(O1)(ON=CO3)ON=CO2 976040
C1=NN2[C@H](C1)c1ccccc1NC2 976484
C1=NC2=NC=NC3=NC=NC(=N1)[C+]23 976931
C1=NC2=NC=NC3=NC=NC(=N1)N23 977375
C1=Cc2c(C1)cc1c(c2)cccc1 977816
C1=Cc2[n+]([BH2-]O1)c1c(s2)cccc1 978265
C1=C[C@@H]2[C@H](C1)CNc1c2cccc1 978714
C1=CSC(=C2Sc3c(S2)c[nH]c3)S1 979159
C1=CC2=[NH+][C-]=[NH+]C3=CC=CC(=C1)[C+]23 979621
C1=CC2=[NH+][BH-]=[NH+]C3=CC=CC(=C1)[C+]23 980080
C1=CC2=CC=CC3=[NH+]C=[NH+]C(=C1)[C+]23 980535
C1=CC2=CC=CC3=CC=CC(=C1)[C+]23 980982
Brc1ccc2c3c1cccc3CC2 981419
Brc1c2[se][se+]nc2[nH+]c2c1[se][se+]n2 981875
c1sc2c(c1)cc1c(n2)scn1 982319
c1nc2c(s1)cc1c(c2)scn1 982728
c1nc2c([nH]1)c1cc[nH]c1nc2 983141
c1cn2c(c1)[CH+]c1n([BH2-]2)ccc1 983557
c1ccc2c(c1)n1ccsc1n2 983962
c1ccc2c(c1)n1CSCc1n2 984368
c1ccc2c(c1)n1CCCc1c2 984774
c1ccc2c(c1)[n+]1ccsc1[n-]2 985185
c1ccc2c(c1)N1CC[C@H](C2)O1 985597
c1ccc2c(c1)N1CC[C@@H](C2)O1 986009
c1ccc2-c3c(-c2c1)cccc3 986416
c1cc2cccc3c2c(c1)[BH2-][PH2+]3 986831
c1cc2cccc3c2c(c1)CC3 987237
c1cc2cccc3c2c(c1)C=C3 987643
c1cc2ccc[n+]3c2c(c1)O[BH2-]3 988056
c1cc2c(s1)cc1c(c2)scc1 988463
c1cc2c(o1)cc1c(c2)occ1 988872
c1c[n+]2n(c1)[BH2-]n1[n+]([BH2-]2)ccc1 989295
c1c[n+]2n(c1)[BH2-][n+]1n([BH2-]2)ccc1 989718
c1[nH]c2c([nH+]1)cc1c(c2)[nH+]c[nH]1 990139
[bH]1oc2c(o1)cc1c(c2)o[bH]o1 990552
[O-][n+]1cc[n+](c2c1cccc2)[O-] 990967
[O-]C1=CC(=O)/C/1=C\1/[CH-]C=CC=C1 991386
[O-]C1=CC(=O)/C/1=C/1\[CH-]C=CC=C1 991805
[H+]1[BH+2]23[BH2+2]4[BH+3]563[BH+3]372[BH+2]21[BH2+2]1[BH+3]832[BH+3]267[BH+3]345[BH+3]182[H+]3 992286
[BH+3]1234[BH+3]567[BH+3]891[BH+3]1%102[BH+3]2%113[BH+3]345[BH+3]456[BH+3]678[BH+3]791[BH+3]1%102[BH+3]%1134[BH+3]5671 992789
S=c1cc2-c(n(c1=N)C)n[se]s2 993200
S=c1c(=N)[nH]c2-c(c1F)ssn2 993614
S=c1[nH]c2ccccc2c(=O)[nH]1 994028
S=[P@]12C[C@@H]3[C@](C1)([C@@](C2)(C)OC3)C 994456
S1[N-]c2c([N-]1)cc1c(c2)nsn1 994871
S1[N-]c2c(=N1)cc1c(=NS[N-]1)c2 995288
Oc1cccc2c1c(O)ccc2 995693
Oc1cccc2c1c(=O)cco2 996097
Oc1ccc2c(c1)occc2=O 996501
Oc1ccc2c(c1)oc(=O)cc2 996907
Oc1ccc2c(c1)ccc(c2)O 997312
Oc1ccc2c(c1)ccc(c2)Br 997718
Oc1ccc2c(c1)cc(cc2)O 998124
Oc1ccc2c(c1)c(=O)cco2 998530
Oc1ccc(c2c1cccc2)O 998933
Oc1cc2ccccc2cc1Br 999335
Oc1cc2C[NH2+]CCc2cc1O 999742
O[C@]12CCCC[C@@]2(O)CCCC1 1000152
O[C@H]1CO[C@H]2[C@H]1O[P@](=O)([O-])OC2 1000576
O[C@H]1COC[C@H]2[C@@H]1OC(O2)(C)C 1000995
O[C@H]1CN[C@H]2[C@H]1OC(C)(C)OC2 1001412
O[C@H]1CCc2c(C1=O)cccc2 1001820
O[C@H]1CCC=C[C@@]21CCOC2=O 1002231
O[C@H]1CC(C)(C)[C@@H]([C@@H]([C@@H]1O)C)O 1002657
O[C@@H]1[C@@H]2O[C@@H]3O[C@H]1[C@@H]([C@H](C2)O3)O 1003092
O[C@@H]1Cn2cc[nH+]c2[C@@H]([C@H]1O)O 1003513
O[C@@H]1C[N@@H+]2[C@@H]([C@@H]1O)[C@H](O)CCC2 1003943
O[C@@H]1COC[C@@H]2[C@H]1OC(O2)(C)C 1004362
O[C@@H]1CCNc2c(C1)cccc2 1004770
O[C@@H]1CC=C[C@@H]2[C@H]1OC(O2)(C)C 1005190
O[C+]1C=Cc2c(C1=N)cccc2 1005598
O[C+]1C=Cc2c(C1=C)cccc2 1006006
O[BH-]1[NH+]=Cc2c(O1)c(O)ccc2 1006420
OC1CC(C)(C)N(C(C1)(C)C)[O-] 1006832
OC1C(=O)c2c(C1=O)cccc2 1007239
O=c1occ(c2c1cccc2)I 1007643
O=c1n(C)c2c(n1C)cccc2 1008050
O=c1cc[nH]c2n1ncc2C#N 1008456
O=c1cc(O)c2c(o1)cccc2 1008862
O=c1cc(O)c2c([nH]1)cccc2 1009271
O=c1cc(Cl)c2c(o1)cccc2 1009678
O=c1cc(C)c2c(o1)cccc2 1010085
O=c1cc(C)c2c([nH]1)cccc2 1010494
O=c1c(O)coc2c1cccc2 1010898
O=c1c(C)coc2c1cccc2 1011302
O=c1c(=N)c(=O)c2c1cccc2 1011710
O=c1[nH]nc(c2c1cccc2)O 1012117
O=c1[nH]cnc2c1[nH]cc2C#N 1012526
O=c1[nH]c2cnccc2cc1C 1012931
O=c1[nH]c2ccccc2nc1C 1013336
O=c1[nH]c2ccccc2cc1C 1013741
O=c1[nH]c2ccccc2c(=O)[nH]1 1014152
O=c1[nH]c2ccccc2[nH]c1=O 1014561
O=[S@H]1=Nc2c(CC1)cccc2C 1014970
O=S1(=O)[N-]Cc2c(O1)cccc2 1015381
O=S1(=O)NCc2c(O1)cccc2 1015789
O=S1(=O)NCNc2c1cccc2 1016195
O=S1(=O)NCCc2c1cccc2 1016601
O=S1(=O)N=CNc2c1cncc2 1017008
O=P1c2ccsc2-c2c1ccs2 1017414
O=P1OCc2c(CO1)cccc2 1017821
O=C1c2ccccc2[C@@H](N1C)O 1018231
O=C1c2ccccc2C(=C)N1C 1018636
O=C1[C@]2(C)CCC[C@@]1(C)CNC2 1019049
O=C1[C@H](O)c2c(N1C)cccc2 1019459
O=C1[C@H](F)c2c(N1C)cccc2 1019869
O=C1[C@@H]2CCC[C@H]1OC(O2)(C)C 1020284
O=C1[C@@H](O)c2c(N1C)cccc2 1020695
O=C1SC=C/C/1=C\1/C=CSC1=O 1021105
O=C1Oc2ccccc2C[C@H]1C 1021513
O=C1OC[C@H](c2c1cccc2)O 1021921
O=C1OC[C@@H](c2c1cccc2)O 1022330
O=C1OCC[C@@]21CCC[C@]2(C)O 1022741
O=C1OCCOc2c1cccc2 1023143
O=C1Nc2ccccc2SC1=C 1023546
O=C1Nc2ccccc2CN1C 1023949
O=C1Nc2c([C@H]1O)cc(cc2)F 1024359
O=C1Nc2c([C@@H]1O)cc(cc2)Br 1024771
O=C1Nc2c(C31CC3)cccc2 1025178
O=C1NS(=O)(=O)c2c1cccc2 1025586
O=C1NCc2c(N1)ccc(c2)Cl 1025994
O=C1NC[C@@H]2[C@H]1C[N@@H+]1[C@H]2CCC1 1026418
O=C1NCCC[C@]21CCNC2=O 1026824
O=C1NCCCC21CCCCC2 1027226
O=C1NC2(CC2)NC(=O)C1(C)C 1027635
O=C1NC2(C=C2)NC(=O)C1(C)C 1028045
O=C1NC(=O)c2c(C1)cccc2 1028452
O=C1NC(=O)[C@@H]2[C@H]1[C@H]1CC[C@@H]2O1 1028877
O=C1NC(=O)[C@@H]2[C@H]1[C@H]1C=C[C@@H]2O1 1029303
O=C1NC(=O)[C@@H]2[C@H]1[C@H]1C=C[C@@H]2C1 1029729
O=C1NC(=O)[C@@H]2[C@H]1[C@H](C)C=CC2 1030150
O=C1NC(=O)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1 1030576
O=C1NC(=O)NC21CCCCC2 1030981
O=C1N(C)c2c([C@H]1C)cccc2 1031391
O=C1N(C)c2c([C@@H]1C)cccc2 1031802
O=C1COc2c(N1)ccc(c2)F 1032208
O=C1COc2c(N1)ccc(c2)Cl 1032615
O=C1CNC(=O)[C@H]2N1CCCC2 1033025
O=C1CCc2c(O1)ccc(c2)Cl 1033432
O=C1CCc2c(O1)ccc(c2)Br 1033840
O=C1CCc2c(N1C)cccc2 1034245
O=C1CC[C@]2([C@]1(C)CCCC2)O 1034657
O=C1CC[C@H]2C(=O)[C@]1(C)CCC2 1035071
O=C1CC[C@@]2([C@@]1(C)CCCC2)O 1035485
O=C1CCSc2c(N1)cccc2 1035889
O=C1CCOc2c1c(O)ccc2 1036294
O=C1CCNc2c(N1)cccc2 1036698
O=C1CC=Nc2c(N1)cccc2 1037103
O=C1CC(N2N1CCC2=O)(C)C 1037510
O=C1CC(C)(C)Cc2c1cc[nH]2 1037919
O=C1CC(C)(C)CC2=C1CCO2 1038326
O=C1CC(=O)c2c(O1)cccc2 1038733
O=C1CC(=Nn2c(N1)nnc2)C 1039140
O=C1C=Cc2c(CN1)cccc2 1039545
O=C1C=Cc2c(C1=O)cccc2 1039951
O=C1C=Cc2c(C1=N)cccc2 1040357
O=C1C=Cc2c(C1=C)cccc2 1040763
O=C1C=C[C@]2(C=C1)C=CC(=O)O2 1041176
O=C1C=CSc2c(N1)cccc2 1041581
O=C1C=CC(=O)c2c1cccc2 1041988
O=C1C=CC(=N)c2c1cccc2 1042394
O1Cc2c(C1)ccc1c2COC1 1042799
O1BO[C@H]2[C@@H](C1)O[C@H]1[C@@H]2OBO1 1043222
O/C=C\1/Cc2c(C1=O)cccc2 1043630
Nn1cnc2c(c1=O)cccc2 1044034
Nc1nc2nccnc2c(=O)[nH]1 1044441
Nc1nc2NCCNc2c(=O)[nH]1 1044848
Nc1nc(N)[nH+]c2c1cccn2 1045255
Nc1nc(N)[nH+]c2c1cccc2 1045662
Nc1nc(=O)c2c([nH]1)nccn2 1046071
Nc1cccc2c1cc[nH]c2=O 1046476
N=C1c2ccccc2N(C1=O)C 1046881
N=C1NCCC2(S1)CCCCC2 1047285
N1[C@@H]2N[C@@H]3[C@H]1N[C@@H]1N[C@H]2N[C@@H]1N3 1047719
N1Cc2c(C1)c1c([nH]2)cccc1 1048129
N1CCNCC[NH2+]CCNCC1 1048533
N1CCNCCNCCNCC1 1048932
N#Cc1cnc2c(c1)cccc2 1049336
N#Cc1cccc2c1cccc2 1049738
N#Cc1ccc2c(c1)cccc2 1050142
N#Cc1ccc2c(c1)CCCN2 1050546
N#Cc1ccc(c(c1)C#N)C#N 1050952
N#Cc1cc(C)cc(c1N)C#N 1051357
N#Cc1cc(C#N)c(=O)[nH]c1N 1051766
N#Cc1c(F)c(F)cc(c1F)F 1052172
N#Cc1c(C)[nH]c2c1cccc2 1052579
N#C[C@H]1NCCc2c1cccc2 1052985
N#C[C@H]1CCCc2c1cccc2 1053391
N#CC1=C(C)NC(=C(C1)C#N)C 1053800
N#CC1=C(C)C(=N)C(=O)NC1=O 1054210
N#CC1=C(C#N)C(=O)C=CC1=O 1054619
N#CC(=c1ccc(=C)cc1)C#N 1055026
N#C/C=C\C#Cc1ccccc1 1055430
N#C/C=C\1/OC(C=C1C#N)(C)C 1055840
Ic1ccc2c(c1O)nccc2 1056243
Ic1ccc2c(c1)c(=O)cc[nH]2 1056653
Ic1cc2C=[NH+][BH2-]Oc2c(c1)I 1057067
Ic1cc(C)c2c(c1)cc(o2)C 1057476
I/C=C\1/OC(=N)c2c1cccc2 1057885
I/C=C/1\OC=Nc2c1cccc2 1058292
Fc1ccc2c(c1)sccc2=O 1058697
Fc1ccc2c(c1)ccc(=O)o2 1059104
Fc1ccc2c(c1)c([O-])cc[nH+]2 1059516
Fc1ccc2c(c1)c(=O)cco2 1059922
Fc1ccc2c(c1)c(=O)cc[nH]2 1060331
Fc1ccc2c(c1)C(=O)C(=O)N2 1060740
Fc1ccc2c(c1)C(=N)C(=O)N2 1061149
Fc1cc2nccnc2cc1F 1061550
Fc1cc2ccccc2cc1F 1061951
F[B-]1(F)[NH+]=Cc2c(O1)cccc2 1062364
F[B-]1(F)OC=Cc2[n+]1cncc2 1062774
F[B-]1(F)OC=Cc2[n+]1cccc2 1063184
F/C=C/1\CNCC2=CCCC[C@H]12 1063594
Cn1ccc2c(c1=O)cccc2 1063998
Cn1c(=O)ccc2c1ncnc2 1064402
Cn1c(=O)ccc2c1cccc2 1064806
Clc1cnc2c(c1)ccc(c2)Cl 1065213
Clc1ccc2c(n1)c(C)ccc2 1065621
Clc1ccc2c(c1)oc(=O)cc2 1066029
Clc1ccc2c(c1)ccc(n2)C 1066436
Clc1ccc2c(c1)ccc(=O)o2 1066844
Clc1ccc2c(c1)ccc(=O)[nH]2 1067255
Clc1ccc2c(c1)c(=O)cco2 1067663
Clc1ccc2c(c1)C(=O)C(=O)N2 1068074
Clc1ccc2c(c1)C(=N)C(=O)N2 1068485
Clc1ccc2c(c1)C(=C)C(=O)N2 1068896
Clc1cc2nccnc2cc1Cl 1069300
Clc1cc2ccccc2cc1Cl 1069705
Clc1cc(C)c2c(c1)cc(o2)C 1070115
Cl[Si-]1(Cl)(Cl)NCc2[n+]1cccc2 1070531
Cc1nc2ccccc2nc1C 1070936
Cc1nc2ccccc2c(=O)o1 1071340
Cc1nc2ccccc2c(=O)[nH]1 1071747
Cc1n[nH]c2c1cc(cn2)C#N 1072154
Cc1cccc2c1c(=O)[nH]cn2 1072561
Cc1ccc2c(n1)[nH]ccc2=O 1072968
Cc1ccc2c(c1)oc(=O)cc2 1073374
Cc1ccc2c(c1)cccc2C 1073777
Cc1ccc2c(c1)ccc(n2)Cl 1074183
Cc1ccc2c(c1)ccc(c2)O 1074589
Cc1ccc2c(c1)ccc(=O)o2 1074995
Cc1ccc2c(c1)c(C)ccn2 1075400
Cc1ccc2c(c1)c(=O)cco2 1075806
Cc1ccc2c(c1)C(=O)C(=O)N2 1076215
Cc1ccc(c2c1cccc2)C 1076618
Cc1cc2ccccc2c(=O)o1 1077022
Cc1cc(C)nc2c1c(=O)[nH]s2 1077431
Cc1cc(C)c2c(n1)nccc2 1077837
Cc1cc(C)c2c(n1)cccc2 1078242
Cc1cc(C)c2c(c1)oc(c2)C 1078649
Cc1cc(C)c2c(c1)cc(o2)C 1079056
Cc1cc(=O)n2c(n1)cccc2 1079462
Cc1cc(=O)n2c(n1)CCCC2 1079868
Cc1cc(=O)c2c(o1)cccc2 1080274
C[Si]1(C)NC=C2C1=CN[Si]2(C)C 1080687
C[Si](C#Cc1cccnc1)(C)C 1081096
C[Si](C#Cc1ccccn1)(C)C 1081504
C[Si](C#Cc1ccccc1)(C)C 1081912
C[N+]1=CC(c2c1cccc2)(C)C 1082322
C[C@]12C[C@@H]3C[C@H](C1)C[C@](C2)(C3)C 1082746
C[C@H]1c2ccccc2[BH2-][N+]1(C)C 1083161
C[C@H]1O[C@@H]2[C@H](C1)[C@@H](O)[C@@H](CO2)O 1083591
C[C@H]1NC(=O)c2c(N1)cccc2 1084001
C[C@H]1N=NC=Cc2c1cccc2 1084408
C[C@@H]1CCc2c(C1=O)cccc2 1084817
C[C@@H]1CC[C@H]2[C@H](C1)C=C[C@@H](C2)C 1085241
C[C@@H]1CC[C@H]2C(=C1)C=C[C@@H](C2)C 1085662
C[C@@H]1CC(c2c1cccc2)(C)C 1086072
CN1[C@@H]2CCCC[C@H]2N([P@H+]1[BH3-])C 1086494
CN1C[C@@H]2CN(C[C@H](C1)C2=O)C 1086910
CN1CCc2c(C1=O)cccc2 1087314
CN1CC(=O)N2[C@H](C1=O)CCC2 1087725
CN1C(=O)c2c(C1=O)cccc2 1088132
CN1C(=O)[C@@H]2[C@H](C1=O)CC=CC2 1088549
CN1C(=O)N(C)C(=O)C(=C)C1=O 1088960
CC=C1C(=O)OC(OC1=O)(C)C 1089368
CC1C(=O)c2c(C1=O)cccc2 1089775
CC1=Cc2c(C1)c(C)ccc2C 1090181
CC1=CCn2c(=N1)sc(=C)c2=O 1090590
CC1=CCC[C@]2([C@H]1CCCC2)C 1091002
CC1=CCC[C@@]2([C@@H]1CCCC2)C 1091415
CC1=CCC2=C(N1)CCCC2=O 1091821
CC1=C2C(=O)OC[C@@]2(CCC1)C 1092232
CC1=C(C)S/C(=C/2\SC=CS2)/S1 1092644
CC1(C)[NH+]=CC2(C1)CCCCC2 1093058
CC1(C)COC2(OC1)C=CC=C2 1093465
CC1(C)CCc2c(O1)cccc2 1093870
CC1(C)CCCc2c1cccc2 1094273
CC1(C)C=Cc2c(O1)cccc2 1094679
CC(C#Cc1ccccc1)(O)C 1095083
CC#[N+][BH-]1[C@@H]2CCC[C@H]1CCC2 1095501
CC#Cc1ccc(cc1)C#CC 1095904
C=C1c2ccsc2-c2c1ccs2 1096309
C=C1c2ccccc2N(C1=O)C 1096716
C=C1Nc2c(C1(C)C)cccc2 1097122
C=C1NC(=O)c2c(N1)cccc2 1097529
C=C1C[C@H]2O[C@@H]1c1c2cccc1 1097942
C=C1COc2c(C1=O)cccc2 1098347
C=C1CCc2c(C1=O)cccc2 1098752
C=C1C(=O)c2c(C1=O)cccc2 1099160
C=C1C(=O)C(=C)C(=O)C(=C)C1=O 1099573
C1Oc2c(O1)cc1c(c2)occ1 1099980
C1O[C@H]2[C@@H](C1)c1c(N2)cccc1 1100396
C1O[C@@H]2[C@H](N1)c1c(C2)cccc1 1100812
C1O[C@@H]2[C@H](C1)c1c(N2)cccc1 1101228
C1N[C@H]2[C@@H](C1)c1c(N2)cccc1 1101644
C1N[C@@H]2[C@H](C1)c1c(N2)cccc1 1102060
C1NCC[NH2+]CC[NH2+]CC[NH2+]C1 1102474
C1NCCSCCSCCSC1 1102873
C1NCCC[NH2+]CCC[NH2+]CC1 1103285
C1Cc2c(C1)cc1c(c2)CCC1 1103692
C1Cc2c(C1)c1c([nH]2)cccc1 1104102
C1C[C@H]2NCCn3c2c(C1)cc3 1104511
C1C[C@@H]2CC[C@H](C1)[N+]12CCCC1 1104928
C1CNCC[NH2+]CCNCC[NH2+]1 1105337
C1CNCCOCCNCCO1 1105736
C1CC[C@]23[C@@H](C1)C[C@@H](O3)OC=C2 1106157
C1CCCc2c(CC1)nccc2 1106560
C1CCCCCCCCCCC1 1106959
C1=Cc2c3c([CH-]1)[cH-]cc3ccc2 1107373
C1=Cc2[cH-]cc3c2c([CH-]1)ccc3 1107787
C1=C[C@H]2O[C@@H]1[C@@H]1[C@H]2[C@@H]2O[C@H]1C=C2 1108221
C1=CC2=CC=CC3=C[CH-]C(=C1)[C+]23 1108638
C/C=C\1/C(=O)OC(=O)C1=C(C)C 1109050
C/C=C/1\C(=O)OC(=O)C1=C(C)C 1109462
Brc1ccc2c(c1)cccc2Br 1109867
Brc1ccc2c(c1)ccc(c2)Br 1110276
Brc1ccc2c(c1)ccc(=O)o2 1110685
Brc1ccc2c(c1)cc(cc2)Br 1111093
Brc1ccc2c(c1)c(=O)cco2 1111502
Brc1ccc2c(c1)NC(=O)C2=C 1111911
Brc1ccc2c(c1)CC(=O)N2C 1112319
Brc1ccc2c(c1)C(=O)NC2=O 1112728
Brc1ccc2c(c1)C(=O)C(=O)N2 1113139
Brc1ccc2c(c1)C(=N)C(=O)N2 1113550
Brc1cc2CNCNc2c(c1)Br 1113956
Brc1cc(C)c2c(c1)cc(o2)C 1114366
Brc1cc(Br)c2c(c1)nccc2 1114774
Brc1c(Br)cc2n1CCNC2=O 1115182
Br/C=C/1\CCCc2c1cccc2 1115590
c1sc2c(n1)[nH]c1c2scn1 1115998
c1ccc2c(c1)[C@H]1C[C@H]1C=C2 1116381
c1cc2c[nH+]p3[n+]2c(c1)c[nH+]3 1116764
c1cc2c(s1)sc1c2ccs1 1117137
c1cc2c(s1)c1c(s2)ccs1 1117514
c1cc2c(s1)c1c([nH]2)ccs1 1117894
c1cc2c(s1)[C@@H]1CC[C@H]2CC1 1118277
c1cc2c(-c3c([SiH2]2)ccs3)s1 1118658
c1cc2C=[NH+][Se+]3[n+]2c(c1)C=[NH+]3 1119050
[SiH2]1O[Si@@H]2O[SiH2]O[Si@H](O1)O[SiH2]O2 1119447
[OH2+]c1ccc2c(c1)cccc2 1119827
[O-]c1cccc2c1nccc2 1120198
[O-]c1ccc2c(c1)cccc2 1120571
[O-]c1ccc2c([nH+]1)cccc2 1120948
[O-]c1cc(C)c(c(=O)[nH]1)C#N 1121328
[O-]c1cc(=O)n(c(=O)n1C)C 1121705
[O-][n+]1cn(c2c1cccc2)[O-] 1122084
[O-][n+]1ccnc2c1cccc2 1122458
[O-][n+]1cccc2c1cccc2 1122832
[O-][n+]1ccc2c(c1)cccc2 1123208
[O-][N+]1=C[N+](=O)C(C1(C)C)(C)C 1123593
[O-][N+]1=C[C@H]2[C@@H](C1)OC(O2)(C)C 1123983
[O-]N1C=[N+](C(C1(C)C)(C)C)[O-] 1124367
[O-]N1C(C)(C)CCCC1(C)C 1124742
[O-]C1=CC(=O)/C/1=C/1\[CH-]C=CN1 1125127
[NH3+]c1cccc2c1cccc2 1125500
[NH2+]=[P@@H]1[N-]P(=NP(=N1)(Cl)Cl)(Cl)Cl 1125894
[N-]=C=C1S[N-]C2=C1SC=CS2 1126279
[2H]c1cc([2H])c(c(c1[2H])[2H])[2H] 1126669
[2H]c1c([2H])[nH+]c(c(c1[2H])[2H])[2H] 1127060
S=c1occc2c1cccc2 1127429
S=c1[nH]c2c(s1)c(=O)[nH]cn2 1127810
Oc1cccc2c1nccc2 1128180
Oc1cccc2c1cccc2 1128548
Oc1cccc2c1[nH+]ccc2 1128920
Oc1cccc2c1CC=CC2 1129289
Oc1ccc2c(c1)nccc2 1129659
Oc1ccc2c(c1)cccc2 1130029
Oc1ccc2c(c1)C(=O)CC2 1130402
Oc1cc[o+]c2c1cccc2 1130773
O[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3 1131164
O[C@H]1c2ccccc2C1(C)C 1131538
O[C@H]1OC[C@H]2[C@@H]1OC(O2)(C)C 1131923
O[C@H]1CO[C@H]2[C@@H]1OC(O2)(C)C 1132308
O[C@H]1CC=Cc2c1cccc2 1132681
O[C@H]1CC(C)(C)C=C(C1=O)C 1133059
O[C@@H]1c2ccccc2C1(C)C 1133434
O[C@@H]1[C@@H]2C[C@@H]3C[C@H]1O[C@H](O2)O3 1133829
O[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3 1134224
O[C@@H]1Cn2cc[nH+]c2C[C@H]1O 1134605
O[C@@H]1C[N@@]2[C@H]([C@@H]1O)[C@H](CC2)O 1134999
O[C@@H]1C[C@H]2C([C@]1(C)cc2)(C)C 1135385
O[C@@H]1C[C@@H]2C([C@@]1(C)CC2)(C)C 1135773
O[C@@H]1CO[C@H]2[C@@H]1OC(O2)(C)C 1136159
O[C@@H]1CO[C@@H]2[C@H]1OC(O2)(C)C 1136545
O[C@@H]1CCc2c(N1)cccc2 1136920
O[C@@H]1CCOc2c1cccc2 1137293
O[C@@H]1CCO[C@H]2[C@H]1OCOC2 1137674
O[C@@H]1CC=Cc2c1cccc2 1138048
O[C@@H]1CC(C)(C)C=C(C1=O)C 1138427
OC1CCC(CC1)(C#N)C#N 1138799
O=c1ocnc2c1cccc2 1139168
O=c1occc2c1cccc2 1139537
O=c1nc[n-]c2c1ccnc2 1139909
O=c1cnc2c(o1)cccc2 1140280
O=c1cnc2c([nH]1)cccc2 1140654
O=c1ccsc2c1cccc2 1141023
O=c1ccoc2c1cccc2 1141393
O=c1ccnc2n1cccc2 1141762
O=c1cccc2n1cccc2 1142131
O=c1ccc2c(o1)cccc2 1142502
O=c1ccc2c([nH]1)ncnc2 1142876
O=c1ccc2c([nH]1)cccc2 1143250
O=c1cc[nH]c2c1cncn2 1143622
O=c1cc[nH]c2c1cccn2 1143994
O=c1cc[nH]c2c1cccc2 1144366
O=c1[nH]ncc2c1cccc2 1144738
O=c1[nH]cnc2c1nccn2 1145110
O=c1[nH]cnc2c1cccc2 1145482
O=c1[nH]ccc2c1ccn2C 1145854
O=c1[nH]ccc2c1cccn2 1146226
O=c1[nH]ccc2c1cccc2 1146598
O=c1[nH]c(=O)n2n1CC=CC2 1146974
O=c1[nH]c(=O)c2c([nH]1)nc[nH]2 1147357
O=[S@H]1=Nc2c(CC1)cccc2 1147733
O=[P@]12C[N@]3C[N@@](C2)C[N@@](C1)C3 1148123
O=[N+]1C(C)(C)CCCC1(C)C 1148500
O=S1(=O)NCc2c1cccc2 1148872
O=S1(=O)N=Cc2c1cccc2 1149246
O=S1(=O)C=Cc2c1cccc2 1149620
O=C1[C@@H]2C[N@@]3C[C@H]1C[N@](C2)C3 1150010
O=C1[C@@H](C)Nc2c1cccc2 1150386
O=C1Oc2c(C1)cc(cc2)Cl 1150760
O=C1O[C@H]2C([C@]1(C)CC2)(C)C 1151143
O=C1O[C@@H]2C([C@@]1(C)CC2)(C)C 1151527
O=C1O[C@@H]([C@]2(N1CCO2)C)C 1151908
O=C1O[BH-]2[N+](C1)(C)CC(=O)O2 1152291
O=C1OC[C@H]2[C@@H]1OC(O2)(C)C 1152673
O=C1OC[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1 1153063
O=C1OC[C@@H]2[C@H]1OC(O2)(C)C 1153445
O=C1OCCc2c1cccc2 1153814
O=C1OC(C)(C)OC(=O)C1C 1154188
O=C1OC(C)(C)OC(=O)C1=C 1154563
O=C1OC(=O)c2c1cccc2 1154935
O=C1OC(=O)[C@@H]2[C@H]1CC=CC2 1155317
O=C1OC(=C)c2c1cccc2 1155689
O=C1Nc2c([C@H]1O)cccc2 1156064
O=C1Nc2c([C@H]1C)cccc2 1156439
O=C1Nc2c([C@@H]1O)cccc2 1156815
O=C1Nc2c([C@@H]1C)cccc2 1157191
O=C1Nc2c(C1)cc(cc2)F 1157564
O=C1Nc2c(C1)cc(cc2)Cl 1157938
O=C1Nc2c(C1)cc(cc2)C 1158312
O=C1Nc2c(C1)cc(cc2)Br 1158686
O=C1N[C@H](c2c1cccc2)O 1159062
O=C1N[C@@]2(C)CC[C@@H]1C(=O)N2 1159445
O=C1N[C@@H](c2c1cccc2)O 1159821
O=C1N[C@@H](c2c1cccc2)C 1160197
O=C1NNC(=O)C21CCCC2 1160569
O=C1NCc2c1cccc2N 1160938
O=C1NCc2c(O1)cccc2 1161309
O=C1NCc2c(N1)cccc2 1161680
O=C1NCc2c(C1)cccc2 1162051
O=C1NCSc2c1cccc2 1162420
O=C1NCNc2c1cccc2 1162790
O=C1NCCn2c1ccc2Br 1163160
O=C1NCCc2c1cccc2 1163530
O=C1NCC2(C1)CCCCC2 1163901
O=C1NC(=O)c2c1nccc2 1164273
O=C1NC(=O)c2c1cccc2 1164645
O=C1NC(=O)[C@@H]2[C@H]1CCCC2 1165026
O=C1NC(=O)[C@@H]2[C@H]1CC=CC2 1165408
O=C1NC(=O)[C@@H]2C[C@H]1CCC2 1165789
O=C1NC(=O)N[C@@]21CC=CC2 1166166
O=C1NC(=O)NC21CCCC2 1166538
O=C1NC(=O)CC21CCCC2 1166910
O=C1NC(=O)C2=C1CCCC2 1167283
O=C1NC(=N)c2c1cccc2 1167655
O=C1NC(=C)c2c1cccc2 1168027
O=C1N(C)Cc2c1cccc2 1168398
O=C1Cc2c(N1C)cccc2 1168769
O=C1Cc2c(N1)cc(cc2)Br 1169143
O=C1Cc2c(N1)c(Cl)ccc2 1169518
O=C1Cc2c(N1)c(Br)ccc2 1169893
O=C1C[C@@H]2N1CC([S@@]2=O)(C)C 1170277
O=C1C[C@@H]2C([C@@]1(C)CC2)(C)C 1170662
O=C1C[C@@H](c2c1cccc2)O 1171038
O=C1C[C@@H](c2c1cccc2)C 1171414
O=C1CSc2c(N1)cccc2 1171785
O=C1CSC2(N1)CCCCC2 1172157
O=C1COc2c(N1)cccc2 1172529
O=C1CO[B-]2(O1)OCC(=O)O2 1172906
O=C1CNc2c(N1)cccc2 1173277
O=C1CNP2(O1)NCC(=O)O2 1173651
O=C1CNC(=O)[C@H]2N1CCC2 1174028
O=C1CN=Cc2c(N1)scc2 1174400
O=C1CCc2c1cccc2Br 1174771
O=C1CCc2c(O1)cccc2 1175143
O=C1CCc2c(N1)cccc2 1175514
O=C1CC[C@]2([C@H](C1)CCC2)C 1175894
O=C1CC[C@@H]2[C@@H](C1)CCCC2 1176275
O=C1CC[C@@H]2C(=C1)CCCC2 1176652
O=C1CCOc2c1cccc2 1177021
O=C1CCNc2c1cccc2 1177390
O=C1CCCc2c1cccc2 1177759
O=C1CCC2(CC1)OCCO2 1178130
O=C1CC=Cc2c1cccc2 1178500
O=C1CC(C)(C)CC(=O)C1=N 1178875
O=C1CC(C)(C)CC(=O)C1=C 1179250
O=C1CC(=O)c2c1cccc2 1179622
O=C1C=C[C@]2(C=C1)CC=CC2 1179999
O=C1C=C[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1 1180389
O=C1C=C[C@@H]2[C@H]1[C@H]1CC[C@@H]2C1 1180779
O=C1C=CC2(O1)CCCCC2 1181151
O=C1C=C(c2c1cccc2)[O-] 1181526
O=C1C=C(Cl)C(=O)C(=C1Cl)Cl 1181905
O=C1C=C(C)C(=O)C(=C1C)C 1182284
O=C1C(=O)Nc2c1cccc2 1182656
O=C1C(=C)Sc2c1cccc2 1183028
O=C1C(=C)Oc2c1cccc2 1183401
O=C1C(=C)Nc2c1cccc2 1183773
O=C1C(=C)Cc2c1cccc2 1184145
O1COCC2(C1)COCOC2 1184515
O1CC[N+]23[SiH-]1(OCC3)OCC2 1184895
O1BOCC2(C1)COBOC2 1185266
O1BOBO[B-]21OBOBO2 1185637
Nc1ncnc2c1cccc2 1186005
Nc1nc2occc2c([nH+]1)N 1186379
Nc1nc2[nH]ccc2c([nH+]1)N 1186756
Nc1nc(N)c2c(n1)[nH]cn2 1187131
Nc1nc(Cl)c2c(n1)[nH]cn2 1187507
Nc1cnnc2c1cccc2 1187876
Nc1cccc2c1cccc2 1188244
Nc1ccc2c(n1)cccc2 1188614
Nc1ccc2c(c1)cncn2 1188984
Nc1ccc2c(c1)cccc2 1189354
Nc1ccc2c([nH+]1)cccc2 1189728
Nc1cc(=O)n(c(=O)n1C)C 1190102
Nc1[nH]c(=O)c2c(n1)[nH]cn2 1190481
Nc1[nH]c(=O)c2c(n1)[nH]cc2 1190860
Nc1[nH]c(=O)c2c(n1)[nH]c[nH+]2 1191243
Nc1[nH+]ccc2c1cccc2 1191615
N=c1occc2c1cccc2 1191984
N=c1ccc2c(o1)cccc2 1192355
N=c1[nH]ncc2c1cccc2 1192727
N=c1[nH]cnc2c1cccc2 1193099
N=C1OCCc2c1cccc2 1193468
N=C1OC(=C)c2c1cccc2 1193840
N=C1NC(=N)c2c1cccc2 1194212
N=C1N=C(c2c1cccc2)N 1194584
N=C1C[C@@H]2C([C@@]1(C)CC2)(C)C 1194968
N=C1CCCc2c1cccc2 1195337
N=C1C(=O)Nc2c1cccc2 1195709
N1C[C@H]2[C@@H](C1)[N@]1[C@@H](C2)CSC1 1196100
N1C[C@@H]2[C@H](C1)[N@@]1[C@H](C2)CSC1 1196492
N1CCc2c(CC1)cccc2 1196863
N#Cc1csc2c1CCCC2 1197232
N#Cc1cnn2c1nccc2 1197602
N#Cc1cnc(c(c1)C#N)N 1197974
N#Cc1cccc(c1N)C#N 1198344
N#Cc1ccc2c(c1)cc[nH]2 1198718
N#Cc1ccc2c(c1)[nH]cn2 1199092
N#Cc1cc2c([nH]1)cccc2 1199466
N#Cc1cc(Cl)ccc1C#N 1199837
N#Cc1c[nH]c2c1cccc2 1200210
N#C[C@H]1CNc2c1cccc2 1200583
N#C[C@H]1CCC[C@]([C@@H]1C)(C)O 1200966
N#C[C@@H]1CCC[C@@]([C@H]1C)(C)O 1201350
N#CC(=C1C=COC=C1)C#N 1201723
N#C/C=C\1/OC(=O)C(=C1Cl)Cl 1202102
N#C/C=C\1/C=CCC(C1)(C)C 1202480
N#C/C=C/1\C=CCC(C1)(C)C 1202856
Ic1cnc2c(c1)cccc2 1203226
Ic1cccc2c1cccc2 1203595
Ic1ccc2c(c1)cccn2 1203966
Ic1ccc2c(c1)cc(o2)C 1204339
Ic1cc(C)c2c(c1)cco2 1204712
Ic1c[nH]c2c1c(N)ncn2 1205086
Fc1cncc2c1cccc2 1205455
Fc1cccc2c1nccc2 1205823
Fc1cccc2c1cccc2 1206191
Fc1ccc2c(c1)cccc2 1206561
Fc1ccc2c(c1)cc(o2)C 1206933
Fc1ccc2c(c1)CCCO2 1207303
Fc1cc2[nH]cnc2cc1F 1207674
Fc1cc(F)c(c(c1I)F)I 1208046
Fc1cc(F)c(c(c1F)[NH3+])F 1208425
Fc1cc(F)c(c(c1F)N)F 1208797
Fc1cc(F)c(c(c1F)I)F 1209169
Fc1cc(F)c(c(c1F)F)F 1209542
Fc1cc(F)c(c(c1F)Br)F 1209915
Fc1cc(C)c2c(c1)cco2 1210288
Fc1c[nH]c2c1c(N)ncn2 1210661
Fc1c(F)cc(c(c1F)F)I 1211033
F[C@@H]1C[C@H](F)[C@@H]([C@H]([C@@H]1F)C)F 1211429
F[C@@H]1C[C@H](F)[C@@H]([C@@H]([C@@H]1F)C)F 1211825
F[B-]1(F)OC=Nc2[n+]1ccs2 1212202
FP1=NP(=NP(=N1)(F)F)(F)F 1212580
FC1(F)C(F)(F)C=CC1(F)F 1212958
Cn1nnc2n(c1=O)cnc2 1213329
Cn1ncc2c1c(=O)[nH]cn2 1213703
Cn1nc(c2c1cccc2)Cl 1214074
Cn1cnc2c(c1=O)cn[nH]2 1214449
Cn1cnc2c(c1=O)cc[nH]2 1214823
Cn1cc(c2c1cccc2)C 1215193
Cn1c(C)cc2c1cccc2 1215563
Cn1c(Br)cc2c1cccc2 1215934
Cn1c(=O)[nH]c2c1cccc2 1216309
Cn1c(=N)sc2c1cccc2 1216680
Cn1c(=N)[nH]c2c1cccc2 1217055
Clc1nc[n+]2c(c1)C=CO[BH2-]2 1217435
Clc1nc(Cl)c2c(n1)[nH]cn2 1217813
Clc1cnc2c(n1)cccc2 1218186
Clc1ccnc2c1cccc2 1218556
Clc1cccc2c1nccc2 1218926
Clc1cccc2c1cccc2 1219296
Clc1ccc2c(n1)nccc2 1219668
Clc1ccc2c(n1)cccc2 1220040
Clc1ccc2c(n1)[nH]nc2C 1220415
Clc1ccc2c(c1)nccn2 1220787
Clc1ccc2c(c1)nccc2 1221159
Clc1ccc2c(c1)cccn2 1221531
Clc1ccc2c(c1)cccc2 1221903
Clc1ccc2c(c1)cc(o2)C 1222277
Clc1ccc2c(c1)[nH]c(=O)[nH]2 1222658
Clc1ccc2c(c1)[nH+]ccc2 1223034
Clc1ccc2c(c1)CCC2=O 1223407
Clc1cc2O[BH2-]Oc2cc1Cl 1223783
Clc1cc(Cl)c(c(c1Cl)Cl)Cl 1224162
Clc1cc(C)c2c(c1)cco2 1224540
Clc1c(O)cc(c(c1Cl)Cl)Cl 1224917
Cl[PH+]1N=P(Cl)(Cl)[N-]P(=N1)(Cl)Cl 1225309
ClP1=NP(=NP(=N1)(Cl)Cl)(Cl)Cl 1225699
ClC1=CCOc2c1cccc2 1226077
Cl/C=C/[I+]c1ccc(cc1)C 1226453
Cc1nccc2c1cccc2 1226823
Cc1n[nH]c2c1N=CCCN2 1227195
Cc1n[nH]c2c1CCC(=O)N2 1227569
Cc1cnc2c(n1)cccc2 1227939
Cc1cnc2c(c1)cccc2 1228309
Cc1ccnc2c1cccn2 1228677
Cc1ccnc2c1cccc2 1229045
Cc1cccc2c1nccc2 1229413
Cc1cccc2c1cccc2 1229781
Cc1ccc2c(n1)scc2N 1230151
Cc1ccc2c(n1)nccc2 1230522
Cc1ccc2c(n1)cccc2 1230892
Cc1ccc2c(c1)cccn2 1231262
Cc1ccc2c(c1)cccc2 1231632
Cc1ccc2c(c1)cc(o2)C 1232004
Cc1ccc2c(c1)[nH]c(=O)o2 1232380
Cc1ccc2c(c1)CNCO2 1232750
Cc1ccc2c(c1)CCCN2 1233120
Cc1ccc2c(c1)CCC=C2 1233491
Cc1ccc2c([nH+]1)nccc2 1233865
Cc1ccc(c2c1CNC2)C 1234235
Cc1ccc(c2c1CCC2)C 1234605
Cc1cc2occc2cc1C 1234973
Cc1cc2[nH]cnc2cc1C 1235344
Cc1cc2[nH+]c[nH]c2cc1C 1235719
Cc1cc(C)c2n(n1)cnc2 1236091
Cc1cc(C)c2c(c1)cco2 1236463
Cc1cc(C)c(c(c1C)C)C 1236835
Cc1cc(C)c(c(c1C)Br)C 1237208
Cc1cc(C)[nH]c(=O)c1C#N 1237584
Cc1cc(C)[n+]2c(n1)nc[n-]2 1237962
Cc1cc(=O)n2c([nH]1)ncn2 1238338
Cc1[nH]c2c(c1C)cccc2 1238711
C[n+]1cn(c2c1cccc2)C 1239084
C[n+]1ccnc2c1cccc2 1239455
C[n+]1cccc2c1cccc2 1239826
C[n+]1ccc2c(c1)cccc2 1240199
C[Si]1(C)C=Cc2c1cccc2 1240573
C[Si](C#Cc1scnc1)(C)C 1240948
C[Si](C#Cc1cccs1)(C)C 1241324
C[N+]1=CC(=C)c2c1cccc2 1241701
C[C@]12O[C@H]3C[C@@H](O2)C[C@@H](O1)C3 1242092
C[C@H]1NC[C@H]2[C@@H]1C(=O)NC2=O 1242477
C[C@H]1CCc2c(N1)cccc2 1242851
C[C@H]1C=Cc2c(N1)cccc2 1243226
C[C@H]1C=C[C@@H]2[C@@H](C1)CCCC2 1243611
C[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3 1244006
C[C@@H]1NCCc2c1cccc2 1244379
C[C@@H]1CCCc2c1cccc2 1244752
C[C@@H]1C=Cc2c(N1)cccc2 1245128
CN1C[C@@H]2CNC[C@H](C1)C2=O 1245508
CN1CCc2c(C1)cccc2 1245878
CN1CCCc2c1cccc2 1246246
CN1CC=Nc2c1cccc2 1246615
CN1CC(=O)N([C@H](C1=O)O)C 1246993
CN1C(C)(C)CCCC1(C)C 1247365
CN1C(=O)[C@@H]2[C@H](C1=O)CNC2 1247748
CN1C(=O)CC(=O)N(C1=O)C 1248123
CC=[P-]1(=O)OCC(CO1)(C)C 1248500
CC1=[NH+]CNc2c1cccc2 1248874
CC1=CCC[C@@]2(O1)CCCO2 1249249
CC1(C)[C@H]2[NH+]=CN[C@]1(C)CC2 1249633
CC1(C)Oc2c(O1)cccc2 1250005
CC1(C)O[C@H]2[C@H](O1)CC=CC2 1250386
CC1(C)O[C@H]2[C@@H](O1)CCC=C2 1250768
CC1(C)O[C@@H]2[C@H](O1)CCCC2 1251149
CC1(C)Cc2c(O1)cccc2 1251521
CC1(C)CCc2c1cccc2 1251891
CC1(C)C=[NH+]c2c1cccc2 1252266
CC1(C)C=Nc2c1cccc2 1252637
CC1(C)C=Cc2c1cccc2 1253008
CC(C#Cc1cccs1)(C)C 1253379
CC(=C1C(=O)OC(=O)C1=C)C 1253756
CC#Cc1ccc(c(c1)I)[O-] 1254130
CC#Cc1c[nH+]c(nc1N)N 1254504
CC#CC#Cc1ccccc1 1254872
C=[N+]1C(C)(C)CCCC1(C)C 1255248
C=CC#Cc1ccc(cc1)C 1255618
C=C1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3 1256009
C=C1OC=Nc2c1cccc2 1256379
C=C1CNc2c(N1)cccc2 1256750
C=C1CCC[C@]2([C@H]1CCC2)C 1257128
C=C1C=Cc2c(O1)cccc2 1257500
C=C1C(=O)Oc2c1cccc2 1257872
C=C1C(=O)Nc2c1cccc2 1258244
C=C1C(=O)Nc2[n+]1cccc2 1258619
C1NP23[N+](C1)(CCN3)CCN2 1258996
C1Cn2c(O1)c1[n+](c2)CCO1 1259374
C1C[N@@]2CCO[Si@@H](O1)OCC2 1259754
C1C[C@H]2O[C@@H]1c1c2cccc1 1260134
C1C[C@H]2C[C@@H]1c1c2cccc1 1260513
C1C[C@H]2CC[C@@H]1c1c2csc1 1260892
C1CSc2c(NC1)cccc2 1261263
C1COc2c(CN1)cccc2 1261634
C1CNP2(=N[PH2]=N[PH2]=N2)NC1 1262015
C1CCCc2c(CC1)[nH]nn2 1262391
C1CCC2(CC1)CCN=CS2 1262762
C1C=Nc2c(SC1)cccc2 1263134
C1C=Nc2c(NC1)cccc2 1263506
C1C=Nc2c(N=C1)cccc2 1263878
C1C=Nc2c(CS1)cccc2 1264249
C1=C[C@H]2O[C@@H]1c1c2cccc1 1264630
C1=CNc2c(CS1)cccc2 1265001
C/C=C/1\C(=O)OC(=CC1=O)C 1265379
Brc1cnc2c(c1)ncn2C 1265750
Brc1cccc2c1cccn2 1266120
Brc1cccc2c1cccc2 1266490
Brc1ccc2c(c1)ccn2C 1266862
Brc1ccc2c(c1)cccn2 1267234
Brc1ccc2c(c1)cccc2 1267606
Brc1ccc2c(c1)cc(o2)C 1267980
Brc1ccc2c(c1)cc([nH]2)C 1268357
Brc1ccc2c(c1)CNCO2 1268729
Brc1ccc2c(c1)CCCO2 1269101
Brc1ccc2c(c1)CCCC2 1269473
Brc1ccc2c(c1)CCC2=O 1269846
Brc1cc2[nH]c(=O)[nH]c2nc1 1270225
Brc1cc(C)c2c(c1)cco2 1270599
Brc1cc(Br)c(c(c1Br)Br)Br 1270977
c1cnc2c(c1)nccc2 1271351
c1cnc2c(c1)cccn2 1271688
c1cnc2c(c1)c[nH+]cc2 1272029
c1ccc2c(n1)nccn2 1272366
c1ccc2c(c1)ncnc2 1272703
c1ccc2c(c1)nccn2 1273040
c1ccc2c(c1)nccc2 1273377
c1ccc2c(c1)cnnc2 1273714
c1ccc2c(c1)cncc2 1274051
c1ccc2c(c1)cccc2 1274388
c1ccc2c(c1)c[nH+]nc2 1274729
c1ccc2c(c1)c[nH+]cc2 1275070
c1ccc2c(c1)[nH+]ncn2 1275411
c1ccc2c(c1)[nH+]cnc2 1275752
c1ccc2c(c1)[nH+]ccn2 1276093
c1ccc2c(c1)[nH+]ccc2 1276434
c1ccc2c(c1)SN=CN2 1276772
c1ccc2c(c1)C=[NH+][BH2-]O2 1277120
c1ccc2c(c1)C=[NH+]CN2 1277462
c1ccc2c(c1)C=[NH+]CC2 1277804
c1ccc2c(c1)C=NNC2 1278142
c1ccc2c(c1)C=NCC2 1278480
c1ccc2[n+](c1)cccc2 1278820
c1ccc2-c(cc1)ccc2 1279158
c1cc[cH+]c2c(c1)cc[cH-]2 1279503
c1cc[cH+]c2c(c1)[cH-]cc2 1279848
c1c[c-]c2c(c1)cccc2 1280188
c1[c-][c-]c2c(n1)nc[c-]c2 1280534
[n-]1cnc2c1[nH+]cc(c2)Br 1280879
[n-]1cnc2[n+]1ccc(n2)C 1281223
[c-]1[c-]cc2c([c-]1)c[c-]cn2 1281572
[Se]=c1[nH]c2c([nH]1)cccc2 1281919
[O-]n1n[nH+]c2c1cccc2 1282262
[O-]c1[nH]c2c([nH+]1)cccc2 1282609
[O-]c1[nH]c2[n+](c1)cccc2 1282955
[O-][n+]1n[nH]c2c1cccc2 1283299
[O-]C1=CC(=O)OC(O1)(C)C 1283643
[O-]C1=CC(=O)CC(C1)(C)C 1283987
[NH2+]=c1[nH]cnc2c1nc[nH]2 1284334
[NH2+]=[B-]1[C@@H]2CCC[C@H]1CCC2 1284687
[NH2+]=[B-]1OC(C(O1)(C)C)(C)C 1285037
[NH2+]=[B-]1NCc2c1cccc2 1285381
[NH2+]1CCc2c(C1)cccc2 1285723
[BH2-]=C1NC(CC1(C)C)(C)C 1286068
[BH-]1=[NH+]c2c(C=C1)cccc2 1286415
[BH+2]123[BH+3]456[BH+3]781[BH+3]192[BH+3]234[BH+3]345[BH+3]567[BH+3]681[BH+3]923[BH+2]456 1286826
[2H]C([N+]([2H])([2H])[2H])C([2H])([2H])[2H] 1287191
[2H]C(C(=N)C([2H])([2H])[2H])([2H])[2H] 1287551
S=c1sc2c([nH]1)cccc2 1287892
S=c1[nH]cc2n1cccc2 1288233
S=c1[nH]c2c([nH]1)cccc2 1288578
S=[P@@H]1C=C2C(=C1)CCCC2 1288924
S1[C@@H]2S[C@@H]3S[C@H]1S[C@H](S2)S3 1289283
S1SSc2c(SS1)csc2 1289626
Oc1csc2c1cccc2 1289967
Oc1ccc2c(c1)scn2 1290305
Oc1ccc2c(c1)scc2 1290643
Oc1ccc2c(c1)occ2 1290981
Oc1ccc2c(c1)cc[nH]2 1291321
Oc1ccc2c(c1)[nH]nc2 1291661
Oc1ccc2c(c1)OCO2 1291998
Oc1cc(C)c(c(c1)C)Cl 1292338
Oc1cc(Br)c(cc1Br)O 1292678
O[C@H]1C[C@H](O)C(=C)C(=C)C1 1293029
O[C@H]1CO[C@H]([C@@H]([C@H]1O)O)C 1293383
O[C@H]1CCc2c1cccc2 1293722
O[C@@H]1C[NH2+][C@H]([C@H]([C@H]1O)O)C 1294081
O[C@@H]1C[C@H]2[C@@H](C1)C[C@H](C2)O 1294438
O[C@@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2C 1294795
O[C@@H]1C[C@@H]2C([C@H]1CC2)(C)C 1295148
O[C@@H]1C[C@@H](O)[C@@H](C(=O)C1)O 1295503
O[C@@H]1CO[C@H]2[C@@H](C1)OCC2 1295854
O[C@@H]1CO[C@H]([C@H]([C@H]1O)O)O 1296208
O[C@@H]1CO[C@H]([C@H]([C@H]1O)O)C 1296562
O[C@@H]1CO[C@H]([C@H]([C@@H]1O)O)O 1296917
O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)O 1297272
O[C@@H]1CO[C@@H]([C@H]([C@H]1O)O)O 1297627
O[C@@H]1CO[C@@H]([C@@H]([C@H]1O)[NH3+])O 1297988
O[C@@H]1CO[C@@H]([C@@H]([C@H]1O)O)O 1298344
O[C@@H]1CN[C@]2([C@@H]1CCC2)C 1298694
O[C@@H]1CCc2c1cccc2 1299034
O[C@@H]1CC[C@H]2C[C@@H]1C2(C)C 1299385
O[C@@H]1C=Nc2c1cccc2 1299726
OCC#Cc1ccccc1 1300060
OC1Cc2c(C1)cccc2 1300397
OC1C(=O)NC(=O)NC1=O 1300737
OC1=C[C@H]2[C@@H](C1)C=C(C2)O 1301087
OC1=C[C+](O)CC(C1)(C)C 1301430
OC1=CC(=O)CC(C1)(C)C 1301771
OB1OCc2c1cccc2 1302106
O=c1sc2c(s1)sc(=S)[nH]2 1302450
O=c1sc2c([nH]1)cccc2 1302795
O=c1oc2c([nH]1)cccc2 1303137
O=c1ccnc2n1ncs2 1303473
O=c1cccc2n1CCS2 1303810
O=c1ccc2c([nH]1)[nH]nc2 1304155
O=c1[nH]sc2c1cccc2 1304494
O=c1[nH]nnc2n1cnc2 1304834
O=c1[nH]cnc2c1nn[nH]2 1305176
O=c1[nH]cnc2c1nc[nH]2 1305518
O=c1[nH]cnc2c1cn[nH]2 1305860
O=c1[nH]cnc2c1ccs2 1306199
O=c1[nH]cnc2c1cc[nH]2 1306542
O=c1[nH]cnc2c1[nH]cn2 1306884
O=c1[nH]cnc2c1[nH]cc2 1307226
O=c1[nH]cc2c(n1)occ2 1307567
O=c1[nH]c2c([nH]1)cccc2 1307911
O=c1[nH][se]c2c1cccc2 1308253
O=c1[nH][nH]c2c1cccn2 1308596
O=c1[nH][nH]c2c1cccc2 1308938
O=[P@H]1C=Cc2c1cccc2 1309279
O=[P@@H]1N[C@H]2[C@H](N1)CCCC2 1309631
O=[P@@H]1C=Cc2c1cccc2 1309974
O=S1(=O)OCCC=C2N1C2 1310315
O=S1(=O)NC[C@H]2[N@@]1CCC2 1310663
O=S1(=O)N=C[C@@H]2[C@H]1C=NO2 1311014
O=S1(=O)C=Cc2c1ccs2 1311355
O=C[O-][H][n+]1ccccc1 1311699
O=C[O-][H+][N]1=CC=CC=C1 1312044
O=CO[H][N]1=CC=CC=C1 1312385
O=CC#Cc1ccccc1 1312720
O=C1[C@@H]2CNC[C@H]1CNC2 1313065
O=C1[C@@H]2CCS[C@@H]2C1(Cl)Cl 1313415
O=C1[C@@H]2CCC[C@H]1CNC2 1313763
O=C1O[C@@H]2[C@@H]3[C@H]1C[C@H](C2)C3 1314121
O=C1O[BH-]2[NH+](C1)CC(=O)O2 1314470
O=C1OCc2c1cccc2 1314806
O=C1OC[C@H]2[C@H]1CCC=C2 1315151
O=C1OC[C@@H]2[C@@H]1CCC=C2 1315498
O=C1OCC2=C1CCCC2 1315835
O=C1N[C@H]2CC[C@@H]1C(=O)N2 1316183
O=C1N[C@@H]2[C@H](N1)NC(=O)N2 1316533
O=C1N[C@@H]2[C@@](C1)(C)OC2=O 1316883
O=C1NCc2c1cccc2 1317219
O=C1NC[C@@H]2[C@H]1CCCC2 1317564
O=C1NCNC(=O)C1(C)C 1317903
O=C1NCCn2c1ccc2 1318239
O=C1NCCc2c1[nH]nc2 1318578
O=C1NCC(=O)N(CN1)C 1318917
O=C1NC=[NH+]C(=O)C1(C)C 1319261
O=C1NC=NC21CCCC2 1319598
O=C1NC=C2C1=CNC2=O 1319937
O=C1NC(=O)c2c1scc2 1320276
O=C1NC(=O)c2c1csc2 1320616
O=C1NC(=O)[C@@H]2[C@H]1CNC2 1320965
O=C1NC(=O)C(=N)C(=O)N1 1321308
O=C1NC(=O)C(=C)C(=O)N1 1321651
O=C1Cc2c(O1)cccc2 1321989
O=C1Cc2c(N1)cccc2 1322327
O=C1C[C@H]2C([C@@H]1CC2)(C)C 1322676
O=C1C[C@@H]2N1CC(S2)(C)C 1323021
O=C1C[C@@H]2CCC[C@H](C1)N2 1323369
O=C1C[C@@H]2C([C@H]1CC2)(C)C 1323718
O=C1COc2c1cccc2 1324054
O=C1CNc2c1cccc2 1324390
O=C1CN2[PH2](O1)OC(=O)C2 1324735
O=C1CCc2c1cccc2 1325072
O=C1CC[N@@]2N1C=CCC2 1325413
O=C1CC[C@@]2(C[C@H]1CC2)O 1325759
O=C1CC[C@@H]2[C@@H](C1)CCN2 1326107
O=C1CCCc2c1cc[nH]2 1326446
O=C1CCC[C@H]2N1CCO2 1326786
O=C1CCC[C@H]2N1CCC2 1327126
O=C1CCC[C@@H]2N1CCO2 1327467
O=C1CCC[C@@H]2N1CCC2 1327808
O=C1CCCCCCCN1 1328142
O=C1CCCCCCC1=C 1328477
O=C1CCCC2=C1CCO2 1328814
O=C1CCC2=C1OCCC2 1329151
O=C1CC2(N1)CCCCC2 1329489
O=C1CC(=O)OC(O1)(C)C 1329830
O=C1CC(=O)N(C(=O)N1)C 1330172
O=C1C=Cc2c1cccc2 1330509
O=C1C=CN2[C@@H](C1)CCC2 1330853
O=C1C=CCc2c1cno2 1331190
O=C1C=CC2(O1)CCCC2 1331529
O=C1C2CCN(C1=C)CC2 1331868
O1[SiH-]2(O[SiH-]31NC=[NH+]3)NC=[NH+]2 1332227
O1CCc2c(C1)cccc2 1332566
O1CCc2[n+]([BH2-]1)cccc2 1332911
Nc1noc2c1cccc2 1333246
Nc1ncnc2c1nc[nH]2 1333584
Nc1ncnc2c1cn[nH]2 1333922
Nc1ncnc2c1cc[nH]2 1334260
Nc1ncnc2c1[nH]cc2 1334598
Nc1ncnc2c1[nH+]c[nH]2 1334940
Nc1nc2c(s1)cccc2 1335277
Nc1nc2c([nH]1)cccc2 1335618
Nc1nc2[nH]ncc2cn1 1335956
Nc1nc2[nH]cnc2cn1 1336294
Nc1n[nH]c2c1cccc2 1336632
Nc1csc2c1cccn2 1336967
Nc1coc2c1cccc2 1337303
Nc1ccc2c(c1)OCO2 1337640
Nc1cc2c(s1)CCCC2 1337977
Nc1cc(=O)n(c(=O)[nH]1)C 1338322
Nc1[nH+]cnc2c1nc[nH]2 1338664
Nc1[nH+]cc2c(n1)[nH]cc2 1339008
N=c1[nH]cnc2c1nn[nH]2 1339350
N=CC#Cc1ccccc1 1339685
N=C1[C@@H]2CCC[C@H]1CNC2 1340030
N=C1NCc2c1cccc2 1340366
N=C1CCc2c1cccc2 1340702
N=C1C=Nc2c1cccc2 1341039
N=C1C=Cc2c1cccc2 1341376
N1C[C@H]2[C@]3(C1)C=C[C@H](C2)O3 1341729
N1CCc2c(C1)cccc2 1342066
N1CCC2(CC1)OCCO2 1342403
N1C=Cc2[n+]([BH2-]1)cccc2 1342749
N#Cc1nccnc1C#N 1343084
N#Cc1ncc(nc1)C#N 1343421
N#Cc1cncc(c1)C#N 1343758
N#Cc1ccccc1C#N 1344093
N#Cc1cccc(c1)C#N 1344430
N#Cc1cc(F)cc(c1)F 1344768
N#Cc1cc(C)cc(c1)C 1345106
N#CC1=CNC=C(C1)C#N 1345445
N#CC1(C#N)CCC=CC1 1345783
N#CC(=C1NCCN1)C#N 1346121
N#CC(=C1C=C[CH+]S1)C#N 1346464
N#C/C=C/1\C=CC(=O)C=C1 1346808
Ic1scc2c1OCCO2 1347143
Ic1cccc2c1nn[nH]2 1347483
Ic1ccc2c(c1)cco2 1347821
Ic1ccc2c(c1)cc[nH]2 1348162
Ic1cc(I)c(c(c1)I)N 1348502
I[C@H]1CC(=O)N2[C@H]1CCC2 1348851
Fc1nc(F)c(cc1F)F 1349189
Fc1cccn2c1nnc2 1349524
Fc1ccc2c(c1)scn2 1349861
Fc1ccc2c(c1)onc2 1350199
Fc1ccc2c(c1)nc[nH]2 1350539
Fc1ccc2c(c1)cco2 1350876
Fc1ccc2c(c1)cc[nH]2 1351216
Fc1ccc2c(c1)[nH]cc2 1351556
Fc1cc(F)c(cc1F)F 1351893
Fc1cc(F)c(c(c1)F)F 1352232
Fc1cc(F)c(c(c1)Br)F 1352572
Fc1c(F)ccc(c1F)F 1352910
Cn1ncc2c1cccc2 1353245
Cn1cnc2c1ncnc2 1353580
Cn1cnc2c1cccc2 1353915
Cn1ccc2c1cccc2 1354250
Cn1ccc(=O)n(c1=O)C 1354589
Cn1cc2c(n1)cccc2 1354926
Cn1c[nH+]c2c1cccc2 1355265
Cn1c(=O)n(C)cnc1=O 1355604
Cn1c(=O)c(C)c[nH]c1=O 1355946
Clc1ncnc2c1nc[nH]2 1356285
Clc1nc2c([nH]1)cccc2 1356627
Clc1nc2[nH]cnc2cn1 1356967
Clc1nc(Cl)c(cc1Cl)Cl 1357309
Clc1n[nH]c2c1cccc2 1357652
Clc1cccc2c1ncs2 1357989
Clc1cccc2c1OCO2 1358327
Clc1ccc2c(c1)scn2 1358666
Clc1ccc2c(c1)nsn2 1359006
Clc1ccc2c(c1)ncs2 1359346
Clc1ccc2c(c1)nc[nH]2 1359689
Clc1ccc2c(c1)cco2 1360028
Clc1ccc2c(c1)cc[nH]2 1360370
Clc1ccc2c(c1)[nH]cn2 1360712
Clc1ccc2c(c1)[nH]cc2 1361054
Clc1ccc2c(c1)OCO2 1361393
Clc1cc(Cl)c(cc1O)Cl 1361734
Clc1cc(Cl)c(cc1Cl)Cl 1362078
Clc1c[nH]c2c1cncn2 1362421
Clc1c(Cl)ccc(c1Cl)Cl 1362763
Cl[SiH]1Nc2c(N1)cccc2 1363109
Cl[BH-]1Oc2c(O1)cccc2 1363453
ClP1(=N[PH2]=NP(=N1)(Cl)Cl)Cl 1363804
ClC1C(C)(C)C(=O)C1(C)C 1364154
ClC1=CC(=C)C(=O)C(=C1)Cl 1364500
Cc1nn(c2c1csn2)C 1364839
Cc1ncnc2c1nc[nH]2 1365178
Cc1nc2c(s1)cccc2 1365515
Cc1nc2c([nH]1)ccnc2 1365856
Cc1nc2c([nH]1)cccc2 1366196
Cc1n[nH]c2c1cccn2 1366534
Cc1n[nH]c2c1cccc2 1366872
Cc1csc2c1c(C)cs2 1367209
Cc1coc2c1cccc2 1367546
Cc1coc(=O)c(c1O)C 1367884
Cc1cncc2c1CCC2 1368219
Cc1ccnc2c1CCC2 1368554
Cc1ccn2c(n1)ncn2 1368891
Cc1cccc2c1ncs2 1369226
Cc1cccc2c1nco2 1369562
Cc1cccc2c1nc[nH]2 1369900
Cc1cccc2c1[nH]cc2 1370238
Cc1cccc2c1COC2 1370573
Cc1ccc[n+]2c1[n-]cc2 1370914
Cc1ccc2n(n1)cnc2 1371251
Cc1ccc2c(n1)scc2 1371588
Cc1ccc2c(c1)scn2 1371926
Cc1ccc2c(c1)cco2 1372264
Cc1ccc2c(c1)cc[nH]2 1372604
Cc1ccc2c(c1)[nH]cn2 1372944
Cc1ccc2c(c1)CCN2 1373281
Cc1ccc(c(=O)[nH]1)C#N 1373623
Cc1cc2c(s1)cccc2 1373960
Cc1cc2c(o1)cccc2 1374298
Cc1cc2c([nH]1)cccc2 1374638
Cc1cc(N)c(cn1)C#N 1374976
Cc1cc(C)ncc1C#N 1375312
Cc1cc(C)c(cc1C)C 1375649
Cc1c[nH]c2c1cccc2 1375987
Cc1c(C)ccc(c1C)C 1376324
Cc1[nH]c2c([nH+]1)cccc2 1376668
Cc1[n-]c2[n+](c1)cccc2 1377011
Cc1[n-][n+]2c(c1)nccc2 1377354
C[n+]1csc2c1cccc2 1377692
C[n+]1cc2n(c1)cccc2 1378033
C[n+]1c[nH]c2c1cccc2 1378374
C[Si]1(C)CNC[Si](O1)(C)C 1378719
C[N@@H+]1[C@H]2CCC[C@@H]1[C@@H]1[C@H]2O1 1379082
C[N+]1=Cc2c([BH2-]1)cccc2 1379428
C[C@H]1CC[C@@H]2C[C@H]1C2(C)C 1379778
C[C@H]1CC(=O)N(C(=N1)N)C 1380123
C[C@@]12CC[C@@H](C1)C(C2)(C)C 1380473
C[C@@H]1O[C@H]2[C@@H](O1)CCCO2 1380824
C[C@@H]1COC(=O)[C@@H]([C@@H]1O)C 1381177
C[C@@H]1CC[C@H]2C[C@@H]1C2(C)C 1381528
C[C@@H]1CCCc2c1c[nH]n2 1381871
C[C@@H]1CC(C)(C)C=CC1=O 1382215
C[C@@H]1C=Cc2c1cccc2 1382556
C[C@@H]1C(=C(C(=C1C)C)C)C 1382902
CN1[C@@H]2CCC[C@H]1CCC2 1383246
CN1CCc2c1cccc2 1383581
CN1CC(=O)N(CC1=O)C 1383920
CN1CC(=C)C(=O)C(=C)C1 1384262
CC1Cc2c(C1)cccc2 1384599
CC1CN(C)CCN(C1)C 1384936
CC1=Cc2c(C1)cccc2 1385274
CC1=C[C@@H]2CC[C@](C1)(N2)C 1385622
CC1=CN2[C@H](SC1)CC2=O 1385965
CC1=CCn2c(N1)nnn2 1386304
CC1=CCC(=C(O1)N)C#N 1386644
CC1=CC([NH+]=C(N1)[S-])(C)C 1386992
CC1=CC(C)(C)CCC1=O 1387332
CC1=C(CCC(=O)N1)C#N 1387672
CC1(C)[N+](=O)C=NC1(C)C 1388016
CC1(C)[C@@H]2CC[C@@]1(C)CC2 1388364
CC1(C)O[C@H]2[C@@H](O1)CCO2 1388712
CC1(C)O[C@H]2C[C@@H]1CCC2 1389058
CC1(C)O[C@@H]2[C@H](O1)COC2 1389406
CC1(C)O[C@@H]2[C@H](O1)CNC2 1389754
CC1(C)O[C@@H]2[C@H](O1)CCO2 1390102
CC1(C)O[C@@H]2[C@H](O1)CCC2 1390450
CC1(C)OCC(CO1)(C)C 1390789
CC1(C)COP(=O)(OC1)[O-] 1391132
CC1(C)CCCC([NH2+]1)(C)C 1391477
CC1(C)CCCC(N1)(C)C 1391816
CC1(C)CCC([N+]1=O)(C)C 1392159
CC1(C)C=CC([N+]1=O)(C)C 1392503
CC(=C1[C@@H]2[C@H]3[C@@H]2[C@H]2[C@@H]1[C@@H]32)C 1392873
CC(=C1[C@@H]2C=C[C@H]1C=C2)C 1393222
C=c1sc2n(c1=O)ncn2 1393561
C=[P-]1(=O)OCC(CO1)(C)C 1393906
C=CC#Cc1ccccc1 1394242
C=C1OCc2c1cccc2 1394578
C=C1N=Cc2c1cccc2 1394915
C=C1N2CC[C@@H]([C@H]1O)CC2 1395262
C=C1N2CC[C@@H]([C@@H]1O)CC2 1395610
C=C1C[C@@H](O)C(=C)[C@@H](C1)O 1395961
C=C1CNc2c1cccc2 1396297
C=C1CCc2c1cccc2 1396633
C=C1CC[N@]2N1C(=O)CC2 1396975
C=C1C=Cc2c1cccc2 1397312
C=C1C=C[C@@H]2[C@H]1CC=CN2 1397659
C=C1C=C(Cl)C(=O)C(=C1)Cl 1398004
C=C1C=C(C)C(=O)C(=C1)C 1398349
C1[N@@]2C[N@@]3C[N@]1C[N@H+](C2)C3 1398704
C1[N@@]2C[N@@]3C[N@]1CP(C2)C3 1399054
C1[C@@H]2C[N@@]3C[N@]1C[N@](C2)C3 1399409
C1[C@@H]2C[C@@H]3C[C@H]1O[C@H](O2)O3 1399766
C1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3 1400123
C1[BH-]2C[C@@H]3C[C@H]1C[C@H](C2)C3 1400479
C1OC(=O)O[C@H]2[C@@H]1OCC2 1400826
C1NCc2c(O1)cccc2 1401163
C1NCc2c(N1)cccc2 1401500
C1C[C@@H]2[O+]3[C@H]1CC[C@@H]3CC2 1401854
C1C[C@@H]2C=C3[C@@H]2C[C@@H]1CN3 1402207
C1COc2c(O1)cccc2 1402544
C1CO[N@]2[C@@H](C1)CCCO2 1402889
C1CO[C@H]2[C@H](C1)OCOC2 1403234
C1CNc2c(O1)cccc2 1403571
C1CNc2c(N1)cccc2 1403908
C1CNC2=NCCCN2C1 1404244
C1CCc2c(O1)cccc2 1404581
C1CCc2c(N1)cccc2 1404918
C1CCc2c(C1)nccc2 1405255
C1CCc2c(C1)cccc2 1405592
C1CC[N+]2=C(N1)NCCC2 1405933
C1CC[C@H]2[C@H](C1)NCCC2 1406278
C1CC[C@@H]2[C@@H](C1)CCCC2 1406625
C1CCN2C(=[NH+]CCC2)N1 1406967
C1CCC2(NC1)CCCC2 1407304
C1CCC2(CC1)OCCO2 1407641
C1CCC2(CC1)CCCN2 1407978
C1CC(=O)Oc2c1scn2 1408316
C1=Nc2c(NC1)cccc2 1408655
C1=Nc2c(CO1)cccc2 1408993
C1=Nc2c(CN1)cccc2 1409331
C1=Cc2c(SC1)cccc2 1409669
C1=Cc2c(OC1)cccc2 1410008
C1=Cc2c(NC1)cccc2 1410346
C1=Cc2c(CO1)cccc2 1410684
C1=Cc2c(CN1)cccc2 1411022
C1=Cc2c(CC1)cccc2 1411360
C1=CS/C(=C\2/SC=CS2)/S1 1411704
C1=CS/C(=C\2/NC=CN2)/[CH-]1 1412056
C1=CCc2c(O1)cccc2 1412395
C1=CCc2c(C1)cccc2 1412733
C1=CC=[B-]2[N+](=C1)C=CC=C2 1413081
C#Cc1cccc(c1)C#C 1413418
C#Cc1ccc(cc1)C#C 1413755
C#Cc1c[nH]c(=O)[nH]c1=O 1414099
C#CC#Cc1ccccc1 1414434
Brc1scc2c1OCCO2 1414770
Brc1n[nH]c2c1cccc2 1415111
Brc1cncc2c1nsn2 1415448
Brc1cccc2c1ccs2 1415786
Brc1cccc2c1cc[nH]2 1416127
Brc1cccc2c1OCO2 1416464
Brc1ccc2c(c1)scn2 1416803
Brc1ccc2c(c1)cco2 1417143
Brc1ccc2c(c1)cc[nH]2 1417485
Brc1ccc2c(c1)[nH]cc2 1417827
Brc1ccc2c(c1)OCO2 1418166
Brc1ccc2c(c1)CCO2 1418505
Brc1ccc2c(c1)CCN2 1418844
Brc1cc2nc[nH]c2nc1 1419184
Brc1cc(F)c(c(c1)F)F 1419525
Brc1cc(Br)c(cc1Br)Br 1419867
Brc1cc(Br)c(c(c1)Br)O 1420213
Brc1c[nH]c2c1cccc2 1420555
Brc1c(Br)ccc(c1Br)Br 1420897
Br[B-]1=[NH+]c2c(N1)cccc2 1421247
BrC1=CC(=O)C(=CC1=O)Br 1421591
BrC1=CC(=C)C(=O)C(=C1)Br 1421938
n1cnn2c(n1)nnc2 1422276
n1cnn2c(c1)ccc2 1422580
n1ccn2c(c1)ncc2 1422884
c1ncc2c(n1)scc2 1423188
c1ncc2c(n1)occ2 1423493
c1ncc2c(n1)nc[nH]2 1423800
c1ncc2c(n1)n[nH]c2 1424107
c1ncc2c(n1)ccs2 1424411
c1ncc2c(n1)cc[nH]2 1424719
c1ncc2c(n1)[nH]nc2 1425026
c1ncc2c(n1)[nH]cn2 1425333
c1ncc2c(n1)[nH]cc2 1425640
c1ncc2c(n1)[nH]c[nH+]2 1425951
c1ncc2c(c1)nsn2 1426255
c1ncc2c(c1)nc[nH]2 1426563
c1ncc2c(c1)cco2 1426867
c1ncc2c(c1)[nH]cn2 1427174
c1ncc2c(c1)[nH]cc2 1427481
c1ncc2c(c1)CCC2 1427785
c1nc[n+]2c(n1)cc[n-]2 1428095
c1nc2c([nH]1)[nH+]cnc2 1428406
c1cnn2c(c1)nnc2 1428710
c1cnn2c(c1)ncc2 1429014
c1cnc2n(n1)cnn2 1429318
c1cnc2c(n1)csc2 1429622
c1cnc2c(n1)[nH]cc2 1429930
c1cnc2c(c1)scn2 1430234
c1cnc2c(c1)ncs2 1430539
c1cnc2c(c1)nc[nH]2 1430847
c1cnc2c(c1)cn[nH]2 1431154
c1cnc2c(c1)ccs2 1431458
c1cnc2c(c1)cc[nH]2 1431766
c1cnc2c(c1)[nH]cc2 1432073
c1ccn2c(n1)ncn2 1432377
c1ccn2c(n1)ncc2 1432681
c1ccn2c(n1)ccn2 1432985
c1ccc2n(c1)ncn2 1433289
c1ccc2n(c1)cnn2 1433593
c1ccc2n(c1)cnc2 1433897
c1ccc2n(c1)ccn2 1434201
c1ccc2n(c1)ccc2 1434505
c1ccc2n(c1)cc[nH+]2 1434813
c1ccc2n(c1)c[nH+]c2 1435121
c1ccc2c(c1)snn2 1435425
c1ccc2c(c1)scn2 1435730
c1ccc2c(c1)scc2 1436035
c1ccc2c(c1)pco2 1436340
c1ccc2c(c1)onc2 1436645
c1ccc2c(c1)ocn2 1436949
c1ccc2c(c1)occ2 1437253
c1ccc2c(c1)o[bH]o2 1437560
c1ccc2c(c1)nsn2 1437864
c1ccc2c(c1)n[se]n2 1438172
c1ccc2c(c1)n[nH]n2 1438480
c1ccc2c(c1)n[nH]c2 1438787
c1ccc2c(c1)coc2 1439091
c1ccc2c(c1)cc[n-]2 1439398
c1ccc2c(c1)cc[cH-]2 1439706
c1ccc2c(c1)c[nH]c2 1440013
c1ccc2c(c1)[nH]nn2 1440320
c1ccc2c(c1)[nH]nc2 1440627
c1ccc2c(c1)[nH]cp2 1440934
c1ccc2c(c1)[nH]cn2 1441242
c1ccc2c(c1)[nH]cc2 1441549
c1ccc2c(c1)[nH+]cs2 1441857
c1ccc2c(c1)[nH+]c[se]2 1442169
c1ccc2c(c1)[nH+]c[nH]2 1442481
c1ccc2c(c1)[nH+][c-][nH]2 1442795
c1ccc2c(c1)[cH+]o[n-]2 1443106
c1ccc2c(c1)[SiH2]OC2 1443415
c1ccc2c(c1)[SiH2]CC2 1443725
c1ccc2c(c1)[PH2+]O[BH2-]2 1444040
c1ccc2c(c1)[NH+]=[BH-]N2 1444354
c1ccc2c(c1)[CH-]O[BH2-]2 1444667
c1ccc2c(c1)SCN2 1444971
c1ccc2c(c1)OCN2 1445276
c1ccc2c(c1)OCC2 1445580
c1ccc2c(c1)NCC2 1445884
c1ccc2c(c1)C[NH+]=[BH-]2 1446197
c1ccc2c(c1)C=[NH+][BH2-]2 1446511
c1ccc2c(c1)C=CC2 1446816
c1ccc2[n+](c1)snc2 1447123
c1ccc2[n+](c1)n[n-]c2 1447434
c1ccc2[n+](c1)cc[nH]2 1447744
c1ccc2[n+](c1)cc[n-]2 1448054
c1ccc2[n+](c1)cc[cH-]2 1448365
c1ccc2[n+](c1)c[n-]c2 1448675
c1ccc2[n+](c1)c[cH-]c2 1448986
c1ccc2[n+](c1)[n-]nc2 1449296
c1ccc2[n+](c1)[n-]cc2 1449606
c1ccc2[n+](c1)[cH-]cc2 1449917
c1ccc2=C[CH-][PH2]=c2c1 1450229
c1cc[n+]2c(n1)nc[n-]2 1450540
c1cc[n+]2c(n1)cc[n-]2 1450850
c1cc[n+]2c(n1)[n-]cc2 1451160
c1cc2c([nH]1)[nH+]ccc2 1451471
c1c[nH+]c2c(c1)O[BH2-]O2 1451784
c1[nH]c2c(n1)[nH+]cnc2 1452095
c1[nH+]cc2c(c1)O[BH2-]O2 1452408
[cH-]1cc2c(c1)cccc2 1452716
[c-]1[c-][c-]c2c([c-]1)[nH][c-][c-]2 1453041
[SiH3]C#Cc1ccccc1 1453347
[SiH2]1Nc2c(N1)cccc2 1453657
[O-]c1ccc[n+](c1C)C 1453966
[O-]c1cc[nH+]c(c1O)C 1454275
[O-]c1cc(C)cc(c1)C 1454582
[O-]c1cc(=O)[nH]c(=S)[nH]1 1454897
[O-]c1cc(=O)[nH]c(=O)[nH]1 1455213
[O-][C@@]12CCCC[C@H]2CC1 1455526
[O-]N=[N+]1CCC(=O)CC1 1455836
[O-]C1=CC(=O)C(=[NH2+])C=C1 1456152
[NH2+]1CCNCCNCC1 1456457
[BH3-][N@+]12CC[C@H](CC1)CC2 1456774
[BH3-]C#Cc1ccccc1 1457080
[BH2-]1Oc2c(O1)cccc2 1457389
S=c1sc2c(s1)c[nH]c2 1457697
S=C1NC(=O)C(N1)(C)C 1458008
P1Sc2c(S1)cccc2 1458313
Oc1cccccc1=O 1458617
Oc1ccc(c(c1)O)Cl 1458922
Oc1ccc(c(c1)O)C 1459227
Oc1ccc(c(c1)O)Br 1459532
Oc1ccc(c(c1)C)C 1459837
Oc1ccc(c(c1)C)Br 1460142
Oc1cc[nH+]c(c1O)C 1460449
Oc1cc(O)cc(c1)O 1460753
Oc1cc(C)oc(=O)c1 1461058
Oc1c(O)cccc1O 1461360
O[C@]12CCC[C@@H]2CCC1 1461670
O[C@H]1OC[C@H]([C@@H](C1)O)O 1461987
O[C@H]1C[C@H](O)CC(=C)C1 1462300
O[C@H]1CCC(=C)C(=C)C1 1462610
O[C@H]1C=C[C@H]([C@@H](C1)O)O 1462928
O[C@@H]1[C@H](O)COC[C@H]1O 1463243
O[C@@H]1[C@H](O)COC[C@@H]1O 1463559
O[C@@H]1[C@@H]([OH2+])COC[C@H]1[OH2+] 1463885
O[C@@H]1[C@@H](O)C[NH2+]C[C@H]1O 1464206
O[C@@H]1[C@@H](O)COC[C@H]1O 1464522
O[C@@H]1[C@@H](O)COC[C@@H]1O 1464839
O[C@@H]1[C@@H](O)CNC[C@H]1O 1465155
O[C@@H]1[C@@H](O)CCO[C@H]1O 1465471
O[C@@H]1[C@@H](O)CCO[C@@H]1O 1465788
O[C@@H]1[C@@H](O)CCC[C@H]1O 1466104
O[C@@H]1[C@@H](O)CC=C[C@H]1O 1466421
O[C@@H]1[C@@H](C)CCO[C@H]1C 1466737
O[C@@H]1OC[C@H]([C@@H](C1)O)O 1467055
O[C@@H]1C[C@H]([NH3+])C[C@@H](C1)[NH3+] 1467383
O[C@@H]1CO[C@H]2[C@@H]1OCC2 1467699
O[C@@H]1CO[C@H]([C@@H](C1)O)O 1468017
O[C@@H]1CO[C@H]([C@@H](C1)O)C 1468335
O[C@@H]1COC[C@@H]([C@H]1[NH3+])O 1468656
O[C@@H]1COC[C@@H]([C@H]1O)[NH3+] 1468977
O[C@@H]1COC[C@@H]([C@H]1F)O 1469293
O[C@@H]1COCOC[C@H]1O 1469602
OC1CCS(=O)(=O)CC1 1469908
OC1CCCCCCC1 1470209
OC1=C[C+](C(=C)C=C1)O 1470519
OC1=CC(=O)C(=C)C=C1 1470827
O=c1occcc1C#N 1471129
O=c1cc[nH]c(c1O)C 1471435
O=c1cc[nH]c(=O)n1C 1471742
O=c1c(ccc[nH]1)C#N 1472049
O=c1[nH]c(=O)[nH]c(=O)[nH]1 1472365
O=[P@]12OC[C@H](CO1)CO2 1472677
O=S1(=O)NCCCCO1 1472982
O=C1O[C@H]2[C@@H](C1)OCC2 1473297
O=C1O[C@@H]2[C@H](C1)OCC2 1473611
O=C1O[C@@H]2C[C@H]1CCC2 1473923
O=C1O[C@@H]([C@](N1)(C)O)C 1474238
O=C1OC[C@H]2[C@@H]1COC2 1474550
O=C1OC[C@@H]2[C@H]1OCO2 1474862
O=C1OC[C@@H]2[C@H]1COC2 1475174
O=C1OC(N[C@H]1C)(C)C 1475483
O=C1OC(=O)C(=C)C1=C 1475791
O=C1N[C@@H]2[C@H](O1)C=CC2 1476106
O=C1N[C@@H]2[C@H](N1)CSC2 1476420
O=C1NC[N@@]2[C@H]1CCC2 1476732
O=C1NC[C@]21CCCN2 1477038
O=C1NCCC(O1)(C)C 1477343
O=C1NCC(CO1)(C)C 1477648
O=C1NC(NC1=O)(Cl)Cl 1477956
O=C1C[C@H]2[C@@H](O1)OCC2 1478272
O=C1C[C@@H]2CC[C@H](C1)N2 1478586
O=C1CO[C@H]([C@@H](O1)C)C 1478900
O=C1CO[C@@H]([C@H](O1)C)C 1479214
O=C1COC(=O)[C@H](O1)C 1479524
O=C1COC(=O)[C@@H](O1)C 1479835
O=C1CNC(=O)[C@@H](N1)C 1480146
O=C1CNC(=O)C(=O)N1 1480453
O=C1CNC(=O)C(=C)N1 1480760
O=C1CC[C@H]2N1CCO2 1481067
O=C1CC[C@H]2N1CCC2 1481374
O=C1CC[C@@H]2N1COC2 1481682
O=C1CC[C@@H]2N1CCC2 1481990
O=C1CCNC[C@]1(C)Cl 1482297
O=C1CCNCC1(C)C 1482601
O=C1CCC[C@](C1)(C)O 1482909
O=C1CCCC(C1)(C)C 1483214
O=C1CCCC(=O)C1C 1483518
O=C1CCC(C=C1)(C)C 1483824
O=C1CC(C[C@@H]1C)(C)C 1484134
O=C1CC(=O)NC(=O)N1 1484441
O=C1C=C[C@](C=C1)(C)O 1484751
O=C1C=COC(O1)(C)C 1485057
O=C1C=COC(C1)(C)C 1485363
O=C1C=CCC(C1)(C)C 1485669
O=C1C=CC(=[NH2+])C(=C1)[O-] 1485985
O=C1C=CC(=O)C(=C1)C 1486293
O=C1C=C2C(=CCC2)C1 1486600
O=C1C(=CC=CC1=C)O 1486906
O1[N-]c2c([N-]1)cccc2 1487216
O1Cc2c(C1)cccc2 1487520
O1CCn2c(C1)n[nH+]c2 1487828
O1CCn2c(C1)cnn2 1488132
O/C=C\1/C(=O)CNC1=O 1488440
O/C=C\1/C(=NNC1=O)C 1488748
Nn1c(=O)cn[nH]c1=S 1489055
Nc1ncn(c(=O)c1)C 1489361
Nc1nc(=O)[nH]cc1F 1489667
Nc1ccc(c(c1)C)C 1489971
Nc1cc(=O)[nH]c(=O)[nH]1 1490283
N[Si@H]1NC(=CC(=C)N1)C 1490594
NC#Cc1ccccc1 1490896
N=c1cccc[cH-]c1=N 1491202
N=C1CC[C@@H]2O[C@H]1OC2 1491514
N=C1C=CC(=O)C(=C1)N 1491822
N1Cc2c(C1)cccc2 1492126
N1C[C@@H]2CNC[C@H](C1)C2 1492439
N1CCNCCNCC1 1492739
N#Cc1cnccc1C 1493040
N#Cc1cccnc1N 1493341
N#Cc1ccccc1N 1493642
N#Cc1ccccc1F 1493943
N#Cc1ccccc1Cl 1494245
N#Cc1ccccc1C 1494547
N#Cc1ccccc1Br 1494849
N#Cc1cccc(c1)F 1495153
N#Cc1cccc(c1)Cl 1495457
N#Cc1ccc(nc1)C 1495761
N#Cc1ccc(cc1)O 1496064
N#Cc1[nH]cnc1C#N 1496369
N#CC=C1CCNCC1 1496671
N#CC1=C(N)OC=CC1 1496976
N#CC1=C(N)NC=CC1 1497281
N#CC1(OCOC1)C#N 1497585
N#CC1(OCNC1)C#N 1497889
N#CC1(OCC=C1)C#N 1498194
N#CC1(CCCC1)C#N 1498498
N#CC1(CCC=C1)C#N 1498803
N#CC1(C#N)CNCC1 1499107
Ic1ccc(c(c1)I)O 1499411
Ic1cc(I)cc(c1)I 1499717
IC#Cc1ccccc1 1500021
Fc1cccc(c1O)F 1500324
Fc1cccc(c1Br)F 1500627
Fc1ccc(c(c1)F)O 1500932
Fc1ccc(c(c1)F)F 1501236
Fc1cc(F)cc(c1)F 1501540
Fc1cc(F)cc(c1)Br 1501845
Fc1c[nH]c(=O)[nH]c1=O 1502156
Fc1c(F)cccc1F 1502458
Fc1[c-]cc(c(c1)F)F 1502765
F[B-]1(F)OC=CC(=C)O1 1503074
FC1(F)CNCC1(F)F 1503378
FC1(F)C=CC([C-2]1)(F)F 1503689
Cn1cccc(c1=O)O 1503992
Cn1ccc(=O)[nH]c1=O 1504299
Cn1c[n+](c(c1C)C)C 1504606
Cn1c(ccc1C)C#N 1504909
Cn1[nH]c(=O)c(c1C)[NH3+] 1505222
Clc1cccc(c1O)Cl 1505526
Clc1cccc(c1N)Cl 1505832
Clc1ccc(c(c1)[NH3+])Cl 1506145
Clc1ccc(c(c1)N)Cl 1506453
Clc1ccc(c(c1)Cl)O 1506761
Clc1ccc(c(c1)Cl)F 1507069
Clc1ccc(c(c1)Cl)Cl 1507378
Clc1ccc(c(c1)Cl)C 1507687
Clc1ccc(c(c1)Br)O 1507995
Clc1cc(Cl)cc(c1)Cl 1508304
Clc1c[nH]c(=O)[nH]c1=O 1508618
Clc1c(Cl)cccc1Cl 1508924
Cl[Si@H]1NC(=CC(=C)N1)C 1509239
ClC1=CC(=C)[C+](C=C1)O 1509552
ClC1=CC(=C)C(=O)C=C1 1509862
Cc1occ(c(=O)c1)O 1510168
Cc1cn2c(n1)scc2 1510472
Cc1cccc(c1O)C 1510775
Cc1cccc(c1N)C 1511077
Cc1cccc(c1Cl)C 1511380
Cc1cccc(c1Br)C 1511684
Cc1ccc(c(c1)O)O 1511989
Cc1ccc(c(c1)O)C 1512293
Cc1ccc(c(c1)C)[O-] 1512600
Cc1ccc(c(c1)C)O 1512904
Cc1ccc(c(c1)C)Cl 1513209
Cc1ccc(c(c1)C)C 1513514
Cc1ccc(c(c1)Br)O 1513819
Cc1cc(O)cc(c1)O 1514124
Cc1cc(C)cc(c1)[OH2+] 1514433
Cc1cc(C)cc(c1)O 1514737
Cc1cc(C)cc(c1)N 1515041
Cc1cc(C)cc(c1)I 1515345
Cc1cc(C)cc(c1)Cl 1515651
Cc1cc(C)cc(c1)C 1515956
Cc1cc(C)cc(c1)Br 1516261
Cc1cc(C)c[n+](c1)C 1516569
Cc1cc(C)[nH]c(=O)n1 1516877
Cc1cc(C)[nH]c(=N)n1 1517185
Cc1cc(C)[nH+]c(=O)[nH]1 1517497
Cc1cc(Br)cc(c1)Br 1517803
Cc1c[nH]c(=O)[nH]c1=O 1518115
Cc1c(N)cccc1Cl 1518418
Cc1[nH]c(c(c1C)C)C 1518726
Cc1[cH-]c(c(c1C)C)C 1519034
C[c-]1cc(c(c1C)C)C 1519341
C[N@@H+]1[C@H]2CCC[C@@H]1CC2 1519658
C[N+]1=CO[Si-](C1)(C)(C)F 1519972
C[C@]12CO[C@H](OC1)OC2 1520284
C[C@H]1COC[C@@H]([C@H]1O)C 1520599
C[C@H]1CCCC(C1)(C)C 1520907
C[C@H]1CC(=O)NC(=S)N1 1521217
C[C@H]1C=CN2[C@H]1CC2=O 1521530
C[C@H]1C=C(C(=C1C)C)C 1521840
C[C@@H]1[C@@H]2[C@H]1CC(C2)(C)C 1522160
C[C@@H]1C[C@H](C)C[C@@H](C1)C 1522478
C[C@@H]1COC[C@@H](C1=O)C 1522791
C[C@@H]1CNC[C@@H](C1=O)C 1523104
C[C@@H]1CCCC(C1)(C)C 1523413
C[C@@H]1CCC(N1[O-])(C)C 1523725
CN1[N-]C=NN(C1=O)C 1524032
CN1[C@@H]2CCC[C@H]1CC2 1524343
CN1NCN[N+](=C1[S-])C 1524652
CN1NCNN(C1=O)C 1524956
CN1NC(=O)OC[C@@H]1C 1525264
CN1CN(C)CN(C1)C 1525568
CN1CCC(=N)[C@@H](C1)C 1525878
CN1CC(=O)N(C1=O)C 1526184
CN1C(=O)C[NH2+]C1(C)C 1526494
CC1OCC(CO1)(C)C 1526798
CC1COC(OC1)(C)C 1527102
CC1=NC(=C)C(=O)N1C 1527409
CC1=CCCC(C1)(C)C 1527714
CC1=CC(CCC1)(C)C 1528019
CC1=CC(=C)C(=O)C=C1 1528327
CC1=C(C)C(=C(C1)C)C 1528635
CC1(C)[NH+]=CC(C1)(C)C 1528946
CC1(C)[C@H]2CC=C[C@@H]1C2 1529260
CC1(C)[C@@H]2CC[C@H]1CC2 1529573
CC1(C)[C@@H]2CCC[C@H]1C2 1529886
CC1(C)O[BH2-]OC1(C)C 1530195
CC1(C)OCC(N1)(C)C 1530501
CC1(C)OBOC1(C)C 1530805
CC1(C)NCNC1(C)C 1531109
CC1(C)NCC(C1)(C)C 1531415
CC1(C)CO[C@@H]2[C@H]1OO2 1531728
CC1(C)COP(=[Se])OC1 1532036
CC1(C)COP(=S)OC1 1532343
CC1(C)COP(=O)OC1 1532650
CC1(C)CN[C@@H]2[C@H]1OO2 1532964
CC1(C)CNP(=O)NC1 1533269
CC#Cc1ccccc1 1533571
CC#CN1CCOC1=O 1533873
C=C1[C@@H]2CC[C@H](C1=C)C2 1534188
C=C1C[NH2+]CC(=C)C1=O 1534498
C=C1C[C@H]2N[C@@H]1CCC2 1534810
C=C1C[C@@]2(N[C@H]1CC2)C 1535123
C=C1CNCC(=C)C1=O 1535428
C=C1CCCC(=C)C1=O 1535733
C1[NH2+]Cc2c(C1)scc2 1536042
C1[C@H]2SCC=CN2C1=O 1536351
C1[C@@H]2C[C@@H]3C[C@H]1C[C@@H]3C2 1536675
C1Oc2c(O1)cccc2 1536979
C1OCc2c(N1)[nH]nc2 1537286
C1Nc2c(N1)cccc2 1537590
C1NCc2c(C1)scc2 1537894
C1NCc2c(C1)[nH]nc2 1538202
C1NCC[NH2+]CC[NH2+]C1 1538512
C1Cc2c(N1)nccc2 1538816
C1Cc2c(C1)cccc2 1539120
C1C[NH2+][C@H]2[C@@H](C1)CNC2 1539438
C1C[C@H]2C[C@@H]1[C@H]1[C@@H]2C=C1 1539761
C1C[C@@H]2[C@@H](C1)CC=CC2 1540076
C1C[C@@H]2CNC[C@H](C1)C2 1540389
C1C[C@@H]2CCC[C@H](C1)[BH2-]2 1540707
C1C[C@@H]2CCC[C@H](C1)P2 1541020
C1C[C@@H]2CCC[C@H](C1)C2 1541334
C1C[C@@H]2CCC[C@H](C1)B2 1541647
C1C[C@@H]2C3([C@H]1C=C2)CC3 1541963
C1CSc2c(S1)csc2 1542267
C1CSc2c(S1)[se+]c[se]2 1542581
C1COc2c(O1)csc2 1542889
C1CO[C@H]2[C@@H](C1)C=CC2 1543204
C1COC2(C1)CCCO2 1543508
C1CNc2n1c(=S)sn2 1543813
C1CN2C(=[NH+]CCC2)C1 1544124
C1CCn2c(N1)ccn2 1544428
C1CCc2n(C1)cnc2 1544732
C1CCc2c(C1)scc2 1545036
C1CCc2c(C1)occ2 1545341
C1CCc2c(C1)coc2 1545645
C1CCc2c(C1)c[pH]c2 1545952
C1CCc2c(C1)[se]nn2 1546260
C1CCc2c(C1)[nH]nc2 1546568
C1CCc2c(C1)[nH]cc2 1546875
C1CC[C@H]2[N@](C1)CCC2 1547186
C1CC[C@H]2[N@H+](C1)CCC2 1547499
C1CC[C@H]2[C@H](C1)[NH+]=CN2 1547816
C1CC[C@H]2[C@H](C1)NCN2 1548128
C1CC[C@@H]2[N@@](C1)CCC2 1548441
C1CC[C@@H]2[C@H](C1)NCC2 1548754
C1CC[C@@H]2[C@@H](C1)[NH+]=CN2 1549073
C1CC[C@@H]2[C@@H](C1)NCN2 1549387
C1CCC2(C1)OCCO2 1549691
C1CCC2(C1)CCCN2 1549995
C1CCC2(C1)CCCC2 1550299
C1CC=C2N(C1)CCN2 1550604
C1C=Nn2c(S1)nnc2 1550909
C1=CSc2c(S1)nsc2 1551215
C1=CCn2c(N1)nnn2 1551523
C1=CCn2c(N1)ncn2 1551828
C1=CC=[B-]2[N+](=C1)C=CN2 1552142
C/C=C/1\C(=NNC1=O)C 1552450
Brc1cccccc1=O 1552752
Brc1cccc(c1[O-])Br 1553060
Brc1cccc(c1O)Br 1553366
Brc1cccc(c1N)Br 1553672
Brc1ccc(c(c1)Br)[O-] 1553983
Brc1ccc(c(c1)Br)O 1554291
Brc1ccc(c(c1)Br)N 1554599
Brc1cc(Br)cc(c1)Br 1554908
Brc1c[nH]c(=O)[nH]c1=O 1555222
BrC1CCCCCCC1 1555524
BrC1=CC(=C)C(=O)C=C1 1555834
s1[n-]cns[n-]s[n-]1 1556143
n1cc2c([nH]1)cn[nH]2 1556423
c1sc2c(c1)[nH]nc2 1556697
c1nn2c(s1)nnc2 1556969
c1nc2n(c1)ccs2 1557241
c1nc2c(s1)ncs2 1557513
c1cn2c(n1)scn2 1557786
c1cn2c(c1)C=[NH+][BH2-]2 1558068
c1ccc2c(c1)CC2 1558339
c1cc2c(s1)ccs2 1558610
c1cc2c(s1)cc[nH]2 1558886
c1cc2c(o1)ccs2 1559158
c1cc2c([nH]1)cc[nH]2 1559436
c1c[n+]2c([n-]1)scn2 1559713
c1[n-][n+]2c(n1)scc2 1559991
[n-]1c[n+]2c(n1)scn2 1560269
[SiH3]C#C/C=C/C#C[SiH3] 1560550
[SiH2]=C1C=CC(=[SiH2])C=C1 1560835
[SiH2]1O[SiH2]O[SiH2]O[SiH2]O1 1561124
[S-]C1=[NH+]CC[C@@H](N1)O 1561410
[O-]c1ccccc1[O-] 1561684
[O-]c1ccccc1O 1561954
[O-]c1cccc(c1)O 1562226
[O-]c1ccc(cc1)C 1562498
[O-]c1cc[nH+]cc1O 1562772
[O-]c1[nH]c[nH+]c(=O)c1 1563052
[O-][n+]1cccc(c1)C 1563327
[O-][N+]1=CC(CC1)(C)C 1563605
[O-]P1(=O)OCCCO1 1563878
[O-]/C=C\1/C(=O)ON=[NH+]1 1564161
[N-]1SN=C[N-]SN=C1 1564436
[C@@H]12[C@@H]3[C@@H]4[C@H]2[C@@H]2[C@H]1[C@H]3[C@H]42 1564749
[C-]#[N+]c1ccccc1 1565023
[C-3]c1[c-]c[c-]c(c1)[C-3] 1565306
[C-3]c1[c-][c-][c-]c(c1)[C-3] 1565592
S=c1nc[nH]c(c1)C 1565865
S=c1n(C)ccn1C 1566136
S=c1ccocc1O 1566405
S=C1NCC=C(N1)C 1566677
S=C1NC(=O)[C@H](N1)C 1566955
S=C1NC(=O)C(=C)S1 1567230
S=C1NC(=O)C(=C)N1 1567506
Oc1nc[nH]c(=O)c1 1567780
Oc1cccnc1C 1568047
Oc1ccccc1[NH3+] 1568319
Oc1ccccc1O 1568586
Oc1ccccc1I 1568853
Oc1ccccc1F 1569121
Oc1ccccc1Cl 1569389
Oc1ccccc1Br 1569658
Oc1cccc(c1)O 1569928
Oc1cccc(c1)F 1570197
Oc1cccc(c1)Cl 1570467
Oc1cccc(c1)Br 1570738
Oc1ccc[nH+]c1C 1571010
Oc1ccc(cc1)[NH3+] 1571284
Oc1ccc(cc1)O 1571553
Oc1ccc(cc1)I 1571822
Oc1ccc(cc1)F 1572092
Oc1ccc(cc1)Cl 1572362
Oc1ccc(cc1)Br 1572633
Oc1cc[nH]c(=O)c1 1572907
O[C@H]1[C@H](O)CO[C@H]1O 1573188
O[C@H]1C[C@H]2C[C@@H]1CC2 1573470
O[C@H]1COCC[C@H]1O 1573745
O[C@H]1COCC[C@@H]1O 1574021
O[C@H]1CCNC(=O)N1 1574295
O[C@H]1CCCO[C@H]1C 1574570
O[C@H]1CCCC[C@@H]1F 1574846
O[C@H]1CCCC(=O)C1 1575120
O[C@H]1C=COC[C@@H]1O 1575397
O[C@H]1C(=O)NC1(C)C 1575673
O[C@@H]1[C@H](O)CO[C@@H]1O 1575956
O[C@@H]1[C@H](O)COC1=O 1576235
O[C@@H]1[C@@H]2CO[C@H]1CO2 1576518
O[C@@H]1C[NH2+]CC[C@H]1O 1576799
O[C@@H]1COC[C@H](C1)O 1577077
O[C@@H]1COC[C@@H](C1)O 1577356
O[C@@H]1COCC[C@H]1O 1577632
O[C@@H]1COCC[C@@H]1O 1577909
O[C@@H]1COCC1(F)F 1578183
O[C@@H]1CC[C@H](CC1)O 1578461
O[C@@H]1CC[C@@H](C=C1)O 1578741
O[C@@H]1CCO[C@H](C1)O 1579019
O[C@@H]1CCOC(=O)C1 1579294
O[C@@H]1CCNC(=O)N1 1579569
O[C@@H]1CCNC(=O)C1 1579844
O[C@@H]1CCC[C@@H](C1)O 1580123
O[C@@H]1CCCO[C@H]1C 1580399
O[C@@H]1CCCC[C@H]1O 1580675
O[C@@H]1CCCC[C@H]1F 1580951
O[C@@H]1CCCC[C@@H]1O 1581228
O[C@@H]1CCCCC1=O 1581501
O[C@@H]1C=CC=C[C@@H]1O 1581780
ON=C1CCNCC1 1582048
OCC#C[Si](C)(C)C 1582321
OCC#CC#CCO 1582589
OC1CCCCCC1 1582856
OC1=C[CH-]C(=C)C=C1 1583132
OC1=C[C+](CCC1)O 1583405
OC1=CC=CC(=[CH2-]1)O 1583682
OC1=CC(=O)NCC1 1583953
OC1=CC(=O)CCC1 1584224
OC1=C(O)C(=O)OC1 1584497
O=c1nc[nH]c(c1)C 1584770
O=c1nc[nH]c(=O)[nH]1 1585047
O=c1cnncn1N 1585315
O=c1cn[nH]c(=O)[nH]1 1585592
O=c1ccocc1O 1585860
O=c1ccccn1C 1586128
O=c1cccccc1 1586396
O=c1cc[nH]cc1O 1586667
O=c1cc[nH]c(=[Se])[nH]1 1586947
O=c1cc[nH]c(=[NH2+])[nH]1 1587230
O=c1cc[nH]c(=S)[nH]1 1587507
O=c1cc[nH]c(=O)[nH]1 1587785
O=c1[nH]n(c(c1)C)C 1588060
O=c1[nH]cnc(=[NH2+])[nH]1 1588342
O=c1[nH]cccc1Cl 1588614
O=c1[nH]ccc(=[NH2+])[nH]1 1588897
O=c1[nH]c[nH+]c(c1)[O-] 1589177
O=c1[nH][nH]c(=O)n1C 1589454
O=S1(=O)NCCCO1 1589725
O=S1(=O)CCNCC1 1589997
O=S1(=O)CCCCC1 1590269
O=S1(=O)C=CNC=C1 1590543
O=C1[C@@H]2COC[C@H]1C2 1590823
O=C1[C@@H]2CC[C@H]1C=C2 1591103
O=C1[C@@H](O)CCN1C 1591378
O=C1SC(=C)C(=O)N1 1591652
O=C1O[C@H]2[C@@H]1CCC2 1591932
O=C1O[C@@H]2[C@H]1CCC2 1592211
O=C1ON=C(C1=N)C 1592483
O=C1ON=C(C1=C)C 1592755
O=C1OCCC[C@@H]1C 1593028
O=C1OCC(N1)(C)C 1593300
O=C1OCC(C1)(C)C 1593572
O=C1OCC(=O)OC1 1593843
O=C1N[C@H](C(=O)N1)C 1594120
O=C1N[C@@H](C(=O)N1)C 1594398
O=C1NNC(C1)(C)C 1594670
O=C1NN=C(C1=N)C 1594942
O=C1NN=C(C1=C)C 1595214
O=C1NCNC(=O)N1 1595485
O=C1NCCNCC1 1595753
O=C1NCCNC1=O 1596022
O=C1NCCC[C@H]1C 1596294
O=C1NCCC[C@@H]1F 1596567
O=C1NCCC1(C)C 1596837
O=C1NCC=C(N1)C 1597108
O=C1NCC(O1)(C)C 1597380
O=C1NCC(=O)NC1 1597651
O=C1NC=NC(=O)C1 1597923
O=C1NC(=O)C(=O)N1 1598197
O=C1NC(=O)C(=C)N1 1598471
O=C1NC(=O)C(=C)C1 1598745
O=C1NC(=N)N(C1)C 1599018
O=C1N=CSC1(C)C 1599289
O=C1N=C(N(C1)C)N 1599563
O=C1C[NH+]=C(N1C)N 1599838
O=C1C[C@H](C(=O)N1)C 1600115
O=C1C[C@@H](C(=O)N1)C 1600393
O=C1CNCC(=O)N1 1600664
O=C1CNC(O1)(C)C 1600936
O=C1CC[NH+]=C(N1)[S-] 1601214
O=C1CCOC1(C)C 1601485
O=C1CCNC[C@H]1C 1601757
O=C1CCNC[C@@H]1C 1602030
O=C1CCNC(=O)N1 1602301
O=C1CCC[C@H]2[C@@H]1C2 1602580
O=C1CCCCCO1 1602848
O=C1CCCCCN1 1603116
O=C1CCCCCC1 1603384
O=C1CCCC=C1C 1603653
O=C1CCCC(=O)N1 1603924
O=C1CCC=C(O1)C 1604195
O=C1CCC=C(N1)C 1604466
O=C1CCC(O1)(C)C 1604738
O=C1C=CC=CC1=O 1605009
O=C1C=CC(O1)(C)C 1605282
O=C1C=CC(=O)C=C1 1605555
O=C1C=C([C@@H](S1)C)O 1605833
O=C1C(=O)C=CC1=O 1606107
O=C1C(=C)CCC1=C 1606379
O1NCC=CC=CB1 1606648
O1C[C@@H]2[C@H](C1)OCO2 1606928
O1C[C@@H]2[C@H](C1)COC2 1607208
O1COC[C@@H]2[C@H](C1)N2 1607488
O1CC[NH+]2[BH-]1OCC2 1607765
O/N=C/1\CCCC=C1 1608037
Nc1ocnc1C#N 1608305
Nc1ncnc(n1)N 1608574
Nc1ncnc(c1)N 1608843
Nc1nccc(=O)[nH]1 1609116
Nc1nc[nH]c(=O)c1 1609389
Nc1cscc1C#N 1609657
Nc1cnnc(n1)N 1609927
Nc1cn[nH+]c(n1)N 1610200
Nc1ccncc1Br 1610468
Nc1ccnc(n1)N 1610738
Nc1ccnc(n1)C 1611007
Nc1ccccc1[NH3+] 1611279
Nc1ccccc1O 1611546
Nc1ccccc1N 1611813
Nc1ccccc1I 1612080
Nc1ccccc1F 1612348
Nc1ccccc1Cl 1612616
Nc1ccccc1Br 1612885
Nc1cccc(n1)F 1613155
Nc1cccc(c1)O 1613424
Nc1cccc(c1)N 1613693
Nc1cccc(c1)F 1613962
Nc1cccc(c1)Cl 1614232
Nc1cccc(=[NH2+])[nH]1 1614511
Nc1cccc(=N)[nH]1 1614784
Nc1ccc(cc1)O 1615053
Nc1ccc(cc1)I 1615322
Nc1ccc(cc1)Cl 1615593
Nc1ccc(cc1)Br 1615864
Nc1cc[nH]c(=[NH2+])n1 1616143
Nc1cc[nH]c(=O)n1 1616416
Nc1cc[nH+]c(n1)[O-] 1616692
Nc1cc[nH+]c(n1)N 1616965
Nc1cc[nH+]c(n1)C 1617238
Nc1cc(n[nH]1)C#N 1617511
Nc1c(cn[nH]1)C#N 1617784
NC1=NC(=O)C(=C)S1 1618058
NC1=C(CCS1)C#N 1618330
N=c1cccccc1 1618599
N=c1[cH-]cc(cc1)N 1618873
N=C1NCCCCN1 1619141
N=C1NC(=O)C(=O)N1 1619415
N=C1NC(=O)C(=C)S1 1619689
N=C1C=CC(O1)(C)C 1619963
N=C1C=CC(=O)C=C1 1620236
N=C1C=CC(=N)C=C1 1620509
N1[BH-]=[NH+]C2=C1[NH+]=[BH-]N2 1620797
N1C[C@H]2[C@@H](C1)CCN2 1621077
N1C[C@@H]2[C@H](C1)CON2 1621357
N1C[C@@H]2[C@H](C1)CCN2 1621637
N1CNCNCNC1 1621904
N1CC=C2[C@H](C1)CC2 1622180
N#[N+]c1ccccc1 1622451
N#Cc1csc(c1)C 1622721
N#Cc1cncnc1 1622990
N#Cc1ccncc1 1623258
N#Cc1cccnc1 1623526
N#Cc1ccccn1 1623794
N#Cc1ccccc1 1624062
N#Cc1cccc[nH+]1 1624334
N#Cc1cc[nH+]cc1 1624606
N#C[C@@H]1CNC(=O)C1 1624882
N#C[C@@H]1CCCC1=O 1625156
N#CC=C1NCCN1 1625425
N#CC=C(C#N)C#N 1625696
N#CC1CCNCC1 1625964
N#CC1CCCCC1 1626232
N#CC1=CO[H][O]=C1 1626506
N#C/N=C\1/NCCS1 1626778
Ic1cccc(c1)I 1627048
Ic1ccc(cc1)I 1627319
Ic1ccc(=N)[nH]c1 1627594
I[I-][n+]1ccccc1 1627868
Fc1ccccc1F 1628137
Fc1ccccc1Cl 1628405
Fc1ccccc1Br 1628674
Fc1cccc(c1)F 1628944
Fc1cccc(c1)Cl 1629214
Fc1cccc(c1)Br 1629485
Fc1ccc(cc1)F 1629755
Fc1ccc(cc1)Cl 1630025
Fc1ccc(cc1)Br 1630296
F[B-]1(F)OC=C[CH+]O1 1630574
F[B-]1(F)OC=CC=[NH+]1 1630852
F[B-]1(F)NN=CN=[NH+]1 1631130
F[B-]1(F)NC=CC=[NH+]1 1631408
FC1(F)C=CC1(F)F 1631680
Cn1cncnc1=S 1631948
Cn1cnccc1=O 1632217
Cn1ccncc1=O 1632485
Cn1c(C)n[nH]c1=S 1632758
Clc1ncnc(n1)Cl 1633030
Clc1ncnc(c1)Cl 1633303
Clc1ncccc1Cl 1633574
Clc1cncnc1C 1633844
Clc1cncc(c1)Cl 1634116
Clc1ccnc(n1)N 1634388
Clc1ccnc(n1)Cl 1634660
Clc1ccn[nH]c1=O 1634934
Clc1ccccc1[NH3+] 1635208
Clc1ccccc1I 1635477
Clc1ccccc1Cl 1635748
Clc1cccc(c1)I 1636020
Clc1cccc(c1)Cl 1636293
Clc1cccc(c1)Br 1636566
Clc1ccc(cn1)Cl 1636839
Clc1ccc(cn1)C 1637111
Clc1ccc(cn1)Br 1637383
Clc1ccc(cc1)Cl 1637656
Clc1ccc(cc1)Br 1637929
Cl[Si]1(Cl)N[Si](N1)(Cl)Cl 1638214
Cc1nncnc1C 1638487
Cc1ncnc(c1)C 1638756
Cc1nccnc1C 1639023
Cc1nccc(=O)[nH]1 1639296
Cc1ncc(nc1)C 1639565
Cc1ncc([nH]1)C#N 1639838
Cc1nc[nH]c(=O)c1 1640111
Cc1nc[nH+]c(c1)C 1640384
Cc1cncnc1Cl 1640652
Cc1cnccc1C 1640920
Cc1cncc(c1)N 1641189
Cc1cncc(c1)C 1641458
Cc1cncc(c1)Br 1641728
Cc1cnc(=O)[nH]c1 1642002
Cc1ccnc(n1)N 1642271
Cc1ccnc(c1)C 1642540
Cc1ccnc([nH+]1)N 1642813
Cc1ccccc1[NH3+] 1643085
Cc1ccccc1O 1643352
Cc1ccccc1N 1643619
Cc1ccccc1F 1643886
Cc1ccccc1Cl 1644154
Cc1ccccc1C 1644422
Cc1ccccc1Br 1644690
Cc1cccc[n+]1[O-] 1644964
Cc1cccc(n1)C 1645233
Cc1cccc(c1)[NH3+] 1645507
Cc1cccc(c1)O 1645776
Cc1cccc(c1)N 1646045
Cc1cccc(c1)I 1646314
Cc1cccc(c1)F 1646584
Cc1cccc(c1)Cl 1646854
Cc1cccc(c1)C 1647124
Cc1cccc(c1)Br 1647394
Cc1cccc([o+]1)C 1647667
Cc1cccc([nH+]1)C 1647940
Cc1cccc(=O)o1 1648210
Cc1cccc(=O)[nH]1 1648483
Cc1ccc(cn1)O 1648752
Cc1ccc(cc1)[NH3+] 1649026
Cc1ccc(cc1)O 1649295
Cc1ccc(cc1)N 1649564
Cc1ccc(cc1)F 1649833
Cc1ccc(cc1)Cl 1650103
Cc1ccc(cc1)C 1650373
Cc1ccc(cc1)Br 1650643
Cc1ccc(c[nH+]1)O 1650917
Cc1ccc(=O)[nH]n1 1651190
Cc1cc[nH]c(=N)c1 1651463
Cc1cc[nH+]c(c1)N 1651736
Cc1cc(n(n1)C)C 1652007
Cc1cc(C)c[nH+]c1 1652280
Cc1c[nH+]ccc1C 1652551
Cc1[nH]nc(c1C)C 1652823
Cc1[nH]nc(c1Br)C 1653096
Cc1[nH]c(c(n1)C)C 1653371
Cc1[nH][nH]c(=O)c1C 1653647
C[Si]1(C)N[Si](N1)(C)C 1653926
C[NH+]1CCCCCC1 1654199
C[N+]1=COCC1(C)C 1654472
C[N+]1(C)CCNCC1 1654744
C[N+]1(C)CCCCC1 1655016
C[C@H]1[C@H](O)COC1=O 1655294
C[C@H]1[C@@H](O)CNC1=O 1655573
C[C@H]1[C@@H](C)COC1=O 1655852
C[C@H]1OCCO[C@@H]1C 1656128
C[C@H]1COC(O1)(C)C 1656403
C[C@H]1COC(=O)NN1 1656677
C[C@H]1CC[C@@H](CO1)O 1656955
C[C@H]1CC[C@@H](C1=O)C 1657234
C[C@H]1CCO[C@H](O1)C 1657511
C[C@H]1CCCC[C@H]1O 1657786
C[C@H]1CCCC1(C)C 1658059
C[C@H]1CCCC(=O)O1 1658333
C[C@H]1CCCC(=O)C1 1658607
C[C@H]1CCC(=O)C=C1 1658882
C[C@H]1CC(=O)C=CC1 1659157
C[C@@H]1[C@H](O)COC1=O 1659436
C[C@@H]1[C@@H](C)COC1=O 1659716
C[C@@H]1N=CCOC1=O 1659990
C[C@@H]1C[C@@H]2C[C@H]1C=C2 1660274
C[C@@H]1COC(=O)C=C1 1660550
C[C@@H]1CNS(=O)(=O)O1 1660828
C[C@@H]1CNC[C@@H]([NH2+]1)C 1661113
C[C@@H]1CNC[C@@H](C1)C 1661392
C[C@@H]1CNC(=O)OC1 1661667
C[C@@H]1CC[C@H](CO1)O 1661945
C[C@@H]1CCC[C@H](C1)O 1662223
C[C@@H]1CCC[C@@H](N1)C 1662502
C[C@@H]1CCC[C@@H](C1)O 1662781
C[C@@H]1CCCCC1=O 1663054
C[C@@H]1CCCC1(C)C 1663328
C[C@@H]1CCCC(=O)C1 1663603
C[C@@H]1CC=C[C@@H](C1)C 1663883
C[C@@H]1CC(=O)NN=C1 1664159
C[C@@H]1CC(=O)C=CC1 1664435
C[C-]1OBOC1(C)C 1664707
CN1[C@H](C)CNC1=O 1664981
CN1[C@@H](C)CO[P@H]1=O 1665260
CN1[C@@H](C)CNC1=O 1665536
CN1CCOC1(C)C 1665805
CN1CCN(CC1)C 1666074
CN1CCN(C1=O)C 1666344
CN1CCN(C1=N)C 1666614
CN1CCC[N+](=C1)C 1666887
CN1CCCCC1=O 1667155
CN1CCC(=N)CC1 1667425
CN1CCC(=CC1)O 1667695
CN1C=NC(=C)C1=O 1667967
CN1C=CC(=C)C=C1 1668239
CN1C(=O)CSC1=O 1668510
CN1C(=O)C=CC1=O 1668783
CCC#C[Si](C)(C)C 1669056
CC=C1CCCCC1 1669325
CC1CCC(=O)CC1 1669595
CC1C(=O)CCC1=O 1669866
CC1=[NH+][BH-]=[NH+]C(=C1)C 1670150
CC1=[NH+]C(=C)C(=C1)C 1670428
CC1=NNC(C1)(C)C 1670700
CC1=NNC(=NN1)C 1670971
CC1=NC(=C)C(=O)O1 1671245
CC1=NC(=C)C(=O)N1 1671519
CC1=CS(=O)(=O)C=C1 1671794
CC1=CC[NH+]=C(N1)[S-] 1672073
CC1=CCCC[C@H]1O 1672346
CC1=CCCC[C@@H]1O 1672619
CC1=CCC=C(N1)C 1672890
CC1=CC(=[O][H]O1)C 1673165
CC1=CC(=O)[C@@H](N1)C 1673443
CC1=CC(=O)CCC1 1673714
CC1=CC(=C)N[SiH2]N1 1673990
CC1=C(C)C[P@H](=[NH2+])C1 1674273
CC1=C(C)CC=CC1 1674545
CC1(O)COCOC1 1674814
CC1(O)CCNCC1 1675083
CC1(O)CCCCC1 1675352
CC1(C)OCCCO1 1675621
CC1(C)N=C[C@H]2[N@@]1C2 1675901
CC1(C)COCOC1 1676170
CC1(C)COBOC1 1676439
CC1(C)CNCNC1 1676708
CC1(C)CCNC=[NH+]1 1676982
CC1(C)CCCNO1 1677251
CC1(C)CCCNC1 1677520
C=c1oc(=N)c(=C)o1 1677794
C=c1cccc[n+]1=[BH2-] 1678071
C=c1ccc(=C)cc1 1678342
C=CC#C[Si](C)(C)C 1678616
C=C1SC(=C(S1)C)C 1678890
C=C1OCC(N1)(C)C 1679164
C=C1OC(=O)C(=C1)C 1679438
C=C1CCCCC1=O 1679707
C=C1CCCCC1=C 1679976
C=C1CCCC=C1Cl 1680246
C=C1CCCC(=O)N1 1680518
C=C1CCC=C(C1)C 1680789
C=C1C=CC=C[C+]1O 1681062
C=C1C=CC=CC1=O 1681333
C=C1C=CC(=O)C=C1 1681606
C=C1C(=O)NNC1=O 1681878
C1[C@@H]2[C@H]3[C@@H]2[C@H]2[C@@H]1[C@H]2C3 1682178
C1[C@@H]2[C@@H]3C[C@@H]4[C@H]1[C@H]2[C@H]34 1682478
C1OCCC=CCC1 1682746
C1N[C@@H]2[C@H](N1)NCN2 1683026
C1Cn2c(C1)n[nH+]c2 1683301
C1Cn2c(C1)ccc2 1683572
C1Cc2c(C1)csc2 1683843
C1Cc2c(C1)c[se]c2 1684118
C1C[n+]2c(C1)n[nH]c2 1684396
C1C[N@@]2[C@H](C1)CCC2 1684675
C1C[N@@]2CC[C@H]1CC2 1684952
C1C[N@@H+]2CC[N@]1CC2 1685230
C1C[N@@H+]2CC[N@H+]1CC2 1685510
C1C[N@@H+]2CC[C@H]1CC2 1685789
C1C[C@H]2[C@@H](C1)CCN2 1686069
C1C[C@H]2OO[C@@H]1C=C2 1686348
C1C[C@H]2OC[C@@H](O1)C2 1686628
C1C[C@H]2OC[C@@H](C1)O2 1686908
C1C[C@H]2OC[C@@H](C1)C2 1687188
C1C[C@H]2CC[C@@H]1[NH+]=[NH+]2 1687475
C1C[C@H]2CC[C@@H]1NN2 1687753
C1C[C@H]2CC[C@@H]1C=C2 1688032
C1C[C@@H]2[C@H](O1)OCC2 1688312
C1C[C@@H]2[C@H](O1)CCO2 1688592
C1C[C@@H]2[C@H](C1)CON2 1688872
C1C[C@@H]2[C@H](C1)CNC2 1689152
C1C[C@@H]2[C@H](C1)CCC2 1689432
C1C[C@@H]2OC[C@H](C1)O2 1689712
C1C[C@@H]2CC[C@H]1CC2 1689990
C1C[C@@H]2CC[C@H](C1)O2 1690270
C1C[C@@H]2CC[C@H](C1)N2 1690550
C1CSc2n1ccn2 1690819
C1CN2C(=NCC2)N1 1691092
C1CCCCCCC1 1691359
C1CCCC=CCC1 1691627
C1CC(=O)N[C@H]1C#N 1691902
C1C=COC=C1C#N 1692172
C1C=CNC=C1C#N 1692442
C1=C[C@H]2[C@@H](C1)C=CC2 1692724
C1=C[C@H]2C[C@@H]1[C@@H]1[C@H]2C1 1693014
C1=C[C@H]2C[C@@H](C1)C=C2 1693296
C1=CC=CC=CC=C1 1693567
C/C=C/1\CNC[C@@H]1C 1693843
C#Cc1ccccc1 1694111
C#Cc1cccc[nH+]1 1694383
Brc1cncc(c1)Br 1694654
Brc1ccccc1Br 1694925
Brc1cccc(n1)Br 1695198
Brc1cccc(c1)Br 1695471
Brc1ccc(cn1)O 1695743
Brc1ccc(cc1)I 1696014
Brc1ccc(cc1)Br 1696287
Brc1c[nH]nc1C#N 1696561
Brc1c[nH]c(c1Cl)Cl 1696837
Brc1[nH]nc(c1Br)Br 1697115
Brc1[nH]cc(c1Br)Br 1697393
Brc1[nH+]c(c([nH]1)Br)Br 1697677
Br[C@@H]1CNC(=O)OC1 1697956
B1O[SiH2]OBO[SiH2]O1 1698234
c1nonc1C#N 1698503
c1nc[nH]c1C#N 1698741
c1cccc[cH+]c1 1698979
c1c[nH]nc1C#N 1699217
c1c(nn[nH]1)C#N 1699457
[SiH2]=c1[cH-]cccc1 1699701
[Se-]C=[N+]1CCCC1 1699944
[S-]c1n(N)cn[nH+]1 1700188
[S-]c1ccccc1 1700426
[S-]c1c[n+](cs1)C 1700669
[S-]C1=[NH+]CNCN1 1700913
[OH2+]c1ccccc1 1701153
[O-]c1cccnc1 1701390
[O-]c1ccccc1 1701627
[O-]c1cccc[nH+]1 1701868
[O-]c1cc[nH+]cc1 1702109
[O-][n+]1ccncc1 1702349
[O-][n+]1ccccc1 1702589
[O-]C1=CC(=O)C1=O 1702831
[O-]C1=CC(=O)C1=C 1703073
[NH3+]c1ccccc1 1703312
[NH3+][C@H]1CCCNC1 1703555
[NH3+][C@@H]1CCC=CC1 1703800
[NH3+]C1CCNCC1 1704039
[NH3+]C1CCCCC1 1704278
[NH2+]=c1nccc[nH]1 1704521
[NH2+]=c1cccc[nH]1 1704764
[N-]1O[N+](=O)C(=C1)C 1705010
[N-2]c1ccccc1 1705248
[CH-2]c1ccccc1 1705487
[C-3]c1ccccc1 1705725
[C-3]c1[c-][c-]c[c-][c-]1 1705975
[BrH+]c1ccccc1 1706214
[BH3-]c1ccccc1 1706454
[BH3-][N+]#C[N-]C#[N+][BH3-] 1706707
[BH3-]C#[N+]C(C)(C)C 1706952
[2H]C([N+]([2H])([2H])[2H])[2H] 1707208
Sc1ccccc1 1707442
S=c1cccc[nH]1 1707681
S=C1CCCCN1 1707917
P=c1[cH-]cccc1 1708157
Oc1ccncc1 1708392
Oc1cccnc1 1708626
Oc1ccccc1 1708860
Oc1cccc[nH+]1 1709098
Oc1ccc[nH+]c1 1709336
Oc1cc[nH+]cc1 1709574
O[n+]1ccccc1 1709811
O[C@H]1COC[C@@H]1O 1710054
O[C@H]1COCC=C1 1710293
O[C@H]1CNC[C@H]1C 1710535
O[C@H]1CNC=[NH+]C1 1710778
O[C@H]1CCCOC1 1711016
O[C@H]1CCCNC1 1711254
O[C@H]1CCCC=C1 1711493
O[C@H]1CCC=CC1 1711732
O[C@H]1CC(=O)OC1 1711973
O[C@H]1CC(=O)NC1 1712214
O[C@H]1C=CC(=O)O1 1712456
O[C@@H]1C[SH+]C[C@H]1O 1712703
O[C@@H]1C[NH2+]C[C@H]1O 1712952
O[C@@H]1C[NH2+]C[C@@H]1O 1713201
O[C@@H]1COC[C@H]1O 1713444
O[C@@H]1COC[C@@H]1O 1713688
O[C@@H]1COCC=C1 1713928
O[C@@H]1CNC[C@H]1O 1714171
O[C@@H]1CNC[C@@H]1O 1714415
O[C@@H]1CNC=[NH+]C1 1714659
O[C@@H]1CCOC=C1 1714899
O[C@@H]1CCC[C@@H]1O 1715143
O[C@@H]1CCC[C@@H]1C 1715387
O[C@@H]1CCCOC1 1715626
O[C@@H]1CCCNC1 1715865
O[C@@H]1CCCCO1 1716104
O[C@@H]1CCCC=C1 1716344
O[C@@H]1CC(=O)OC1 1716586
O[C@@H]1CC(=O)NC1 1716828
O[C@@H]1C=CC(=O)O1 1717071
OC1COCOC1 1717305
OC1CC[NH2+]CC1 1717544
OC1CCOCC1 1717778
OC1CCNCC1 1718012
OC1CCCCC1 1718246
OC1=CCNCC1 1718481
OC1=CCCCC1 1718716
OC1=CC(=O)OC1 1718954
OC1=CC(=O)NC1 1719192
OC1=CC(=O)CC1 1719430
OC1=CC(=O)C1=O 1719669
O=c1ncnc[nH]1 1719907
O=c1nccc[nH]1 1720145
O=c1cncc[nH]1 1720383
O=c1ccocc1 1720618
O=c1ccnco1 1720853
O=c1ccnc[nH]1 1721091
O=c1cccn[nH]1 1721329
O=c1cccco1 1721564
O=c1cccc[nH]1 1721802
O=c1cc[nH]cc1 1722040
O=c1[nH]ncn[nH+]1 1722282
O=c1[nH][nH]c(=O)[nH]1 1722529
O=c1[n-]cncn1 1722767
O=[P@@H]1CNCCO1 1723007
O=S1(=O)NCCO1 1723246
O=S1(=O)NCCN1 1723485
O=S1(=O)CCCC1 1723724
O=S1(=O)C=CC=C1 1723965
O=P1OCCCO1 1724201
O=C[O-][H]OC=O 1724441
O=C[O-][H+][O]=CN 1724683
O=C[O-][H+][O-]C=O 1724926
O=C1[N-][N-]=CN=N1 1725169
O=C1SCC(=O)N1 1725407
O=C1ON=CC1=C 1725645
O=C1OC[C@H]2[C@@H]1C2 1725891
O=C1OC[C@@H]2[C@H]1C2 1726137
O=C1OCOC=C1 1726373
O=C1OCC[C@H]1O 1726612
O=C1OCC[C@H]1C 1726851
O=C1OCC[C@@H]1C 1727091
O=C1OCCN1C 1727326
O=C1OCCCO1 1727561
O=C1OCCC=C1 1727797
O=C1OCC=C1O 1728033
O=C1OCC=C1Cl 1728270
O=C1OCC=C1C 1728507
O=C1OCC=C1Br 1728744
O=C1OCC(=O)N1 1728983
O=C1OC=NC1=C 1729220
O=C1N[N-]C=NN1 1729459
O=C1NNC=NN1 1729695
O=C1NN=C(C1)C 1729933
O=C1NCNC1=O 1730169
O=C1NCC[C@H]1C 1730408
O=C1NCCCO1 1730643
O=C1NCCCN1 1730878
O=C1NCCC=C1 1731114
O=C1NCC=CN1 1731350
O=C1NCC=C1O 1731586
O=C1NCC=C1C 1731822
O=C1NCC1(Cl)Cl 1732061
O=C1NCC1(C)C 1732300
O=C1NCC(=O)O1 1732538
O=C1NCC(=O)N1 1732776
O=C1NC=NC1=C 1733013
O=C1CSC(=S)N1 1733251
O=C1CSC(=N)N1 1733491
O=C1COCCN1 1733727
O=C1CNCCO1 1733962
O=C1CNCCN1 1734197
O=C1CNC=CN1 1734433
O=C1CNC(=S)N1 1734671
O=C1CC[C@H]2[C@@H]1C2 1734918
O=C1CCSCC1 1735153
O=C1CCO[C@H]1C 1735393
O=C1CCOCC1 1735628
O=C1CCOC=C1 1735864
O=C1CCNCC1 1736099
O=C1CCNC=C1 1736335
O=C1CCC[C@H]1C 1736574
O=C1CCC[C@@H]1C 1736814
O=C1CCCN1C 1737049
O=C1CCCCO1 1737284
O=C1CCCCN1 1737519
O=C1CCCCC1 1737754
O=C1CCCC=C1 1737990
O=C1CCCC1=C 1738226
O=C1CCC=NN1 1738462
O=C1CCC=CO1 1738698
O=C1CCC=CN1 1738934
O=C1CCC(=O)O1 1739172
O=C1CCC(=O)N1 1739410
O=C1CC=C(N1)C 1739648
O=C1C=CC[C@H]1C 1739888
O=C1C=CC[C@@H]1C 1740129
O=C1C=CCC=C1 1740366
O=C1C=CC(=O)O1 1740605
O=C1C=CC(=O)N1 1740844
O1CCC=COC1 1741079
O/N=C/1\OCC=C1 1741318
Nn1cn[nH]c1=[NH2+] 1741561
Nn1cn[nH]c1=S 1741799
Nn1cn[nH]c1=O 1742038
Nn1cn[nH+]c1N 1742276
Nc1ncncn1 1742510
Nc1ncccn1 1742744
Nc1nccc[nH+]1 1742982
Nc1cnccn1 1743216
Nc1cncc[nH+]1 1743454
Nc1ccncn1 1743688
Nc1ccncc1 1743922
Nc1cccnc1 1744156
Nc1ccccn1 1744390
Nc1ccccc1 1744624
Nc1cccc[nH+]1 1744862
Nc1ccc[nH+]c1 1745100
Nc1cc[nH+]cc1 1745338
NC1CCCCC1 1745572
NC1=CCC=CN1 1745808
N=c1ssnc1Cl 1746044
N=c1cccc[nH]1 1746285
N=c1cc[nH]cc1 1746523
N=c1[n-]cccn1 1746761
N=c1[cH-]cccc1 1747000
N=C1CCNCC1 1747235
N=C1CCCCC1 1747470
N=C1C=CC=C[CH+]1 1747711
N#Cc1cscc1 1747946
N#Cc1cocc1 1748182
N#Cc1cccs1 1748417
N#Cc1ccco1 1748653
N#Cc1ccc[nH]1 1748891
N#Cc1c[nH]nc1 1749129
N#Cc1c[nH]cc1 1749367
N#C[C@@H]1CNCC1 1749607
N#C[C@@H]1CCCN1 1749847
N#C[BH-](C#N)C#N 1750088
N#CC=S(=O)(C)C 1750327
N#CC1(CC1)C#N 1750566
N#C/C=C(\C#N)/N 1750806
Ic1ccncc1 1751040
Ic1cccnc1 1751275
Ic1ccccn1 1751510
Ic1ccccc1 1751745
Ic1ccc[nH+]c1 1751984
IC1CCCCC1 1752219
Fc1cscc1F 1752454
Fc1cncnc1 1752689
Fc1cccnc1 1752923
Fc1ccccn1 1753157
Fc1ccccc1 1753391
Fc1c[nH]cc1F 1753628
Fc1c[c-]ccc1 1753865
F[C@H]1COC[C@@H]1O 1754108
F[C@@H]1COC[C@H]1O 1754351
F[BH-]1NC=CC=[NH+]1 1754595
FC1CCCCC1 1754829
FC1(F)CSCC1 1755065
Cn1nccc1N 1755300
Cn1nccc1C 1755534
Cn1nc[nH]c1=S 1755772
Cn1cncc1C 1756007
Cn1cn[nH]c1=S 1756245
Cn1ccsc1=S 1756481
Cn1ccnc1C 1756717
Cn1cc[nH]c1=[Se] 1756958
Cn1cc[nH]c1=S 1757197
Cn1cc[nH+]c1C 1757436
Cn1cc[n+](c1)C 1757675
Cn1cc(cn1)Cl 1757912
Cn1cc([nH+]n1)I 1758153
Clc1nscc1Cl 1758390
Clc1ncncn1 1758628
Clc1ncccn1 1758864
Clc1cncnc1 1759100
Clc1cnccn1 1759336
Clc1ccncn1 1759572
Clc1ccncc1 1759808
Clc1cccnn1 1760044
Clc1cccnc1 1760280
Clc1ccccn1 1760516
Clc1ccccc1 1760752
Clc1cccc[nH+]1 1760992
Clc1ccc(s1)Cl 1761231
Clc1cc[nH+]cc1 1761473
Clc1c[nH]nc1C 1761712
Clc1c[nH]cc1Cl 1761952
Clc1c[n-]cc1Cl 1762193
Clc1[nH]ccc1Cl 1762434
Clc1[nH+]cc([nH]1)Cl 1762681
Clc1[nH+]c[nH]c1Cl 1762926
Clc1[c-][c-]c[c-][c-]1 1763175
Cl[Si@H]1NCC=CN1 1763417
Cl[Si-]1(Cl)(Cl)NC=[NH+]1 1763669
Cl[C@H]1CCCOC1 1763912
Cl[C@@H]1CCCOC1 1764153
Cl[B-]1(Cl)NC(=[NH2+])N1 1764403
ClC1CCNCC1 1764640
Cc1scnc1C 1764875
Cc1sccc1C 1765110
Cc1scc(n1)C 1765347
Cc1scc(c1)C 1765584
Cc1onc(c1)C 1765821
Cc1nocc1C 1766055
Cc1nncnn1 1766289
Cc1ncncn1 1766523
Cc1ncccn1 1766757
Cc1n[nH]c(c1)[O-] 1766999
Cc1n[nH]c(c1)O 1767238
Cc1n[nH]c(c1)N 1767477
Cc1n[nH]c(c1)Cl 1767717
Cc1n[nH]c(=S)s1 1767958
Cc1n[nH]c(=S)[nH]1 1768203
Cc1n[nH]c(=O)[nH]1 1768447
Cc1n[nH]c(=N)s1 1768687
Cc1n[nH+]c(s1)[S-] 1768931
Cc1cscc1C 1769167
Cc1csc(n1)N 1769404
Cc1csc(c1)Br 1769642
Cc1csc([nH+]1)[S-] 1769887
Cc1csc(=S)[nH]1 1770129
Cc1csc(=N)[nH]1 1770371
Cc1cnn(c1)C 1770608
Cc1cncnc1 1770842
Cc1cnccn1 1771076
Cc1ccncn1 1771310
Cc1ccncc1 1771544
Cc1ccn(n1)C 1771780
Cc1cccnc1 1772014
Cc1ccccn1 1772248
Cc1ccccc1 1772482
Cc1cccc[nH+]1 1772720
Cc1ccc[nH+]c1 1772958
Cc1ccc(s1)Cl 1773195
Cc1ccc(s1)C 1773433
Cc1ccc(o1)C 1773670
Cc1ccc([nH]1)C 1773909
Cc1cc[nH+]cc1 1774147
Cc1c[pH]cc1C 1774384
Cc1c[nH]cc1C 1774622
Cc1c[nH]c(=[NH2+])s1 1774867
Cc1c[nH+]ccn1 1775106
Cc1c[nH+]c(s1)N 1775346
Cc1c[c-]ccc1 1775584
Cc1[nH]nc(c1)C 1775823
Cc1[nH]cnc1C 1776060
Cc1[nH]ccc1C 1776297
Cc1[nH]cc(c1)C 1776536
Cc1[nH][nH]c(=O)c1 1776779
Cc1[nH+]csc1C 1777017
Cc1[nH+]c[nH]c1C 1777259
Cc1[nH+][nH]c(c1)C 1777502
C[n+]1ccccc1 1777739
C[n+]1cc[nH]c1[S-] 1777982
C[n+]1cc[nH]c1C 1778223
C[n+]1cc([nH]n1)I 1778465
C[Si]1(C)C=CC=C1 1778707
C[NH+]1CC[NH2+]CC1 1778951
C[NH+]1CCOCC1 1779189
C[NH+]1CCNCC1 1779427
C[NH+]1CCCCC1 1779665
C[N+]1=CNCOC1 1779903
C[N+]1=CNCCC1 1780141
C[C@H]1NN=CN=N1 1780381
C[C@H]1N=COC1=O 1780621
C[C@H]1N=CNC1=O 1780861
C[C@H]1COCCN1 1781099
C[C@H]1COC(=O)O1 1781340
C[C@H]1COC(=O)N1 1781581
C[C@H]1CNCCN1 1781819
C[C@H]1CNC(=O)O1 1782060
C[C@H]1CNC(=O)N1 1782301
C[C@H]1CCC[NH2+]C1 1782544
C[C@H]1CCCOC1 1782782
C[C@H]1CCCNC1 1783020
C[C@H]1CCCC[NH2+]1 1783263
C[C@H]1CCCCO1 1783501
C[C@H]1CCCCN1 1783739
C[C@H]1CCCC=C1 1783978
C[C@H]1CCC(=O)O1 1784219
C[C@H]1CCC(=O)N1 1784460
C[C@H]1CC(=O)OC1 1784701
C[C@H]1C=CC(=O)O1 1784943
C[C@@]12CNC[C@H]2C1 1785187
C[C@@H]1NCOC1=O 1785427
C[C@@H]1COC[C@@H]1C 1785671
C[C@@H]1COC(=O)N1 1785913
C[C@@H]1CNCC[NH2+]1 1786157
C[C@@H]1CNCCO1 1786396
C[C@@H]1CNC(=O)O1 1786638
C[C@@H]1CC[C@H](N1)C 1786883
C[C@@H]1CCCNC1 1787122
C[C@@H]1CCCC[NH2+]1 1787366
C[C@@H]1CCCCO1 1787605
C[C@@H]1CCCCN1 1787844
C[C@@H]1CCC(=O)O1 1788086
C[C@@H]1CC(=O)OC1 1788328
C[C@@H]1C=CCC=C1 1788569
C[C@@H]1C=CC(=O)O1 1788812
C[C+]1[NH+]=C[NH+]=C1C 1789059
CN1[PH2]=N[PH2+]N=[PH2]1 1789308
CN1COC[C@@H]1C 1789550
CN1CC[N+](=C1)C 1789790
CN1CCNCC1 1790024
CN1CCC[NH+]=C1 1790263
CN1CCCCC1 1790497
CN1C=CCC=C1 1790733
CC=[O][H+][O]=CC 1790974
CC=C1CCCC1 1791209
CC=C(C#N)C#N 1791446
CC1OCCCO1 1791680
CC1NCCCN1 1791914
CC1C[PH2+][BH2-][PH2+]C1 1792163
CC1COCOC1 1792399
CC1CCNCC1 1792633
CC1CCCCC1 1792867
CC1=NN[C@H](C1)O 1793108
CC1=NN[C@@H](C1)O 1793350
CC1=CC[BH2-][PH2+]C1 1793595
CC1=CCCCC1 1793831
CC1=CCC=CO1 1794067
CC1=CCC=CN1 1794303
CC1=CC(=O)OC1 1794541
CC1=CC(=O)NC1 1794779
CC1=CC(=O)CC1 1795017
CC1(O)CCCC1 1795253
CC1(C)SCNC1 1795489
CC1(C)OCCO1 1795726
CC1(C)NCCO1 1795962
CC1(C)CON=C1 1796199
CC1(C)COCC1 1796435
CC1(C)COC=N1 1796672
CC1(C)CNN=C1 1796909
CC1(C)CNCC1 1797145
CC1(C)CCCO1 1797381
CC1(C)CCCC1 1797617
CC1(C)CCC=[NH+]1 1797858
CC1(C)C=CC=C1 1798096
CC#C[Si](C)(C)C 1798336
C=c1ccc(=C)[nH]1 1798578
C=[N+]1CCCCC1 1798816
C=C1[CH-]C=CC=C1 1799057
C=C1SC=NC1=O 1799294
C=C1COC(=O)O1 1799533
C=C1CNCC=C1 1799769
C=C1CNC(=O)O1 1800007
C=C1CCOC1=O 1800243
C=C1CCNC1=O 1800479
C=C1CCCOC1 1800714
C=C1CCCNC1 1800949
C=C1CCCN=C1 1801185
C=C1CCCCC1 1801420
C=C1CCCC=C1 1801656
C=C1CCCC1=C 1801892
C=C1CCC(=O)N1 1802130
C=C1CCC(=C)O1 1802368
C=C1CC=CC1=O 1802605
C=C1C=COC=C1 1802842
C=C1C=CCC=C1 1803079
C=C1C=CC(=[NH2+])S1 1803323
C=C1C=CC(=O)O1 1803563
C=C1C=CC(=O)N1 1803802
C1SCCSCN1 1804036
C1SC(=N)NN=C1 1804276
C1NC(=[NH2+])OC=C1 1804520
C1C[C@@H]2O[C@H]1CC2 1804765
C1C[C@@H]2O[C@H]1C=C2 1805011
C1C[C@@H]2N[C@H]1CC2 1805256
C1C[C@@H]2C[C@H]1CC2 1805501
C1C[C@@H]2C[C@H]1C=C2 1805747
C1CO[C@H]2[C@@H](C1)C2 1805994
C1COC=C1C#N 1806230
C1CNCCNC1 1806464
C1CC[Si]2(C1)CN2 1806705
C1CC[C@H]2[C@@H](C1)N2 1806953
C1CCNC=[NH+]C1 1807192
C1CCCNOC1 1807426
C1CCCCOC1 1807660
C1CCCCNC1 1807894
C1CCCCCC1 1808128
C1CCC=CCC1 1808363
C1=[NH+][P@@]23=[P@@](N1)(N2)N3 1808619
C1=C[C@@H]2[BH+2]34[C@H]1[C@@H]3[C@H]24 1808885
C1=C[C@@H]2C[C@H]1C=C2 1809132
C1=CC=CC=CC1 1809369
Brc1scc(c1)Br 1809607
Brc1cncnc1 1809845
Brc1cnc([nH]1)C 1810086
Brc1ccsc1C 1810322
Brc1ccncc1 1810559
Brc1cccnc1 1810795
Brc1ccccn1 1811031
Brc1ccccc1 1811267
Brc1ccc[nH+]c1 1811507
Brc1ccc(s1)Br 1811746
Brc1[nH]ccc1Br 1811988
Brc1[nH]c[c-]c1Br 1812232
Brc1[c-]cccc1 1812472
Brc1[c-][c-]c[c-][c-]1 1812720
BrC1CCCCC1 1812956
BrC1=[NH+]CCCN1 1813197
BrC1=CCCCC1 1813434
B=C1C=CC=C[CH+]1 1813676
o1[bH]o[bH]o[bH]1 1813918
n1ncnnc1 1814119
n1cncnc1 1814320
n1cn[s+]nc1 1814524
n1ccnnc1 1814726
n1ccncc1 1814927
c1n[nH]c(=[NH2+])s1 1815139
c1cncc[nH+]1 1815345
c1ccnnc1 1815546
c1ccncn1 1815747
c1ccn[nH+]c1 1815952
c1cccnc1 1816153
c1ccccc1 1816354
c1ccc[o+]c1 1816558
c1ccc[nH+]c1 1816763
c1cc[nH+]cn1 1816968
c1[c-]cccc1 1817172
c1[c-]c[o+]c[c-]1 1817382
c1[c-][c-]c[c-][c-]1 1817595
[nH+]1cc[nH+]cc1 1817804
[n-]1oncc1=N 1818009
[n-]1oc(=O)c[nH+]1 1818220
[cH-]1c(=N)[nH]c[nH+]1 1818435
[c-]1ccncc1 1818639
[c-]1c[c-]ccc1 1818846
[c-]1[c-]cnc[c-]1 1819056
[c-]1[c-]ccc[c-]1 1819266
[c-]1[c-]c[c-][c-]n1 1819479
[c-]1[c-][c-]cc[c-]1 1819692
[c-]1[c-][c-][c-]c[c-]1 1819908
[SiH2]=[Si]1CCCC1 1820118
[SiH2]1O[SiH2]O[SiH2]O1 1820336
[SiH2]1C[C@@H]2[C@H](C1)N2 1820558
[SiH-]1(F)(Cl)NC=[NH+]1 1820775
[Se]=c1[nH]cc[nH]1 1820988
[Se]=[P@@H]1N[P@H](=[Se])N1 1821209
[Se]=C1NCCN1 1821418
[S-]c1scn[nH+]1 1821627
[S-]c1scc[nH+]1 1821837
[S-]c1[nH]nc[nH+]1 1822050
[S-]c1[nH]cn[nH+]1 1822262
[S-]c1[nH]cc[nH+]1 1822474
[PH3]=[N+]1CCCC1 1822684
[PH2]1=N[PH2]=[NH+][PH2]=[NH+]1 1822909
[PH2]1=N[PH2]=N[PH2]=N1 1823128
[PH2]1=N[PH2+]N=[PH2][N-]1 1823350
[PH2+]1C[BH2-][PH2+]C[BH2-]1 1823574
[O-]n1cnnn1 1823780
[O-]n1cncn1 1823984
[O-]n1cccn1 1824188
[O-]c1nnc[nH]1 1824395
[O-]c1cc[nH][nH+]1 1824606
[O-]c1c[nH+]c[nH]1 1824817
[O-]c1[nH]cn[nH+]1 1825028
[O-][NH+]1CCCC1 1825236
[O-][N+]1=CCCC1 1825444
[O-]1[H+][O]=CC=C1 1825655
[NH3+][C@H]1CNCC1 1825865
[NH3+]C1CCCC1 1826071
[NH2+]=c1scc[nH]1 1826281
[NH2+]=c1[nH]nc[nH]1 1826495
[NH2+]=C1NCCS1 1826702
[NH2+]=C1NCCN1 1826910
[NH2+]1CC[NH2+]CC1 1827121
[NH2+]1CCC=CC1 1827328
[NH+]1=[BH-][NH+]=[BH-][NH+]=[BH-]1 1827556
[N-]1ON=CC1=C 1827762
[CH-]1[CH-][CH-][CH-][CH-][CH-]1 1827987
[C-]1=C[C-]=C=C=N1 1828198
[C-2]=C=C=C=C=[CH-] 1828410
[BH3-]c1[nH]cc[nH+]1 1828623
[BH3-][PH+]1CCCC1 1828833
[BH3-][NH+]1CCCC1 1829044
[BH2-]1OBOBO1 1829250
[BH2-]1NC=NC=[NH+]1 1829462
[BH2-]1C[C@@H]([PH2]=[NH+]1)C 1829684
[BH2-]1CC[PH2+]CC1 1829896
[BH2-]1C=C[SH+]C=C1 1830109
[BH2-]1C=CCC=C1 1830318
[BH2-]1C(=N)NC=[NH+]1 1830532
[2H]C[N+]([2H])([2H])[2H] 1830750
S=c1scn[nH]1 1830955
S=c1sccs1 1831159
S=c1scc[nH]1 1831367
S=c1ocn[nH]1 1831574
S=c1ccss1 1831777
S=c1[nH]nc[nH]1 1831988
S=c1[nH]cc[nH]1 1832197
S=[P@@H]1SC=CS1 1832406
S=[P@@H]1N[P@H](=S)N1 1832624
S=[P@@H]1N[P@@H](=S)N1 1832843
S=P1SCCS1 1833049
S=C1OCCO1 1833255
S=C1NCCS1 1833458
S=C1NCCO1 1833662
S=C1NCCN1 1833865
S=C1N=[NH+][NH+]=N1 1834078
S=C1C=CC1=S 1834283
P=c1[nH]cc[nH]1 1834493
On1cnnn1 1834695
Oc1ccn[nH]1 1834899
Oc1cc[nH]n1 1835103
Oc1c[nH]nc1 1835307
O[C@H]1C[NH2+]CC1 1835517
O[C@H]1COCC1 1835722
O[C@H]1CNCC1 1835927
O[C@H]1CC[C@H]1C 1836136
O[C@H]1CCC=C1 1836342
O[C@H]1CC=NN1 1836548
O[C@@H]1CSCC1 1836754
O[C@@H]1COCC1 1836961
O[C@@H]1CNCC1 1837167
O[C@@H]1CC[C@@H]1C 1837378
O[C@@H]1CCC=C1 1837585
O[C@@H]1CC=NN1 1837792
OC1CCCC1 1837993
O=c1scn[nH]1 1838198
O=c1sccs1 1838401
O=c1scc[nH]1 1838608
O=c1ocn[nH]1 1838814
O=c1occ[nH]1 1839019
O=c1cnss1 1839221
O=c1cc[nH]o1 1839428
O=c1cc[nH][nH]1 1839636
O=c1[nH]nn[nH]1 1839844
O=c1[nH]nc[nH]1 1840052
O=c1[nH]cc[nH]1 1840260
O=[S@]1CSCC1 1840465
O=[P@H]1NCCO1 1840673
O=[P@@H]1N[P@H](=O)N1 1840888
O=[P@@H]1NCCO1 1841097
O=[P@@H]1C=CC=C1 1841307
O=[N+]1ON=C[CH+]1 1841518
O=S1OCCO1 1841720
O=S1CCCC1 1841923
O=P1NCCN1 1842126
O=C1OCCO1 1842329
O=C1NCCS1 1842531
O=C1NCCO1 1842734
O=C1NCCN1 1842936
O=C1CNCC1 1843138
O=C1CCCS1 1843340
O=C1CCCO1 1843543
O=C1CCCN1 1843745
O=C1CCCC1 1843947
O=C1CC=CN1 1844150
O=C1C=CC=C1 1844354
O=C1C=CC1=O 1844558
O=C1C=CC1=C 1844762
O1[BH2-]O[CH+]C=C1 1844973
O1NCC=CC1 1845175
O1C[C@@H]2[C@H](C1)O2 1845389
O1COCOC1 1845590
O1CCOCC1 1845791
O1CCC=CC1 1845993
O1C=CC=[O][H]1 1846200
Nn1cnnn1 1846401
Nn1cnnc1 1846602
Nn1c[nH+]nc1 1846807
Nc1scc[nH+]1 1847012
Nc1nnn[nH]1 1847217
Nc1nncs1 1847418
Nc1nnco1 1847620
Nc1ncno1 1847821
Nc1ncn[nH]1 1848025
Nc1nccs1 1848226
Nc1ncco1 1848428
Nc1cscn1 1848629
Nc1cnon1 1848831
Nc1cnc[nH]1 1849035
Nc1ccno1 1849236
Nc1ccn[nH]1 1849440
Nc1cccs1 1849641
Nc1cc[nH]n1 1849846
Nc1c[nH]nc1 1850050
Nc1c[nH+]c[nH]1 1850258
NC1=CCCC1 1850460
N=c1sccs1 1850662
N=c1scc[nH]1 1850869
N=c1ccss1 1851072
N=c1[nH]cc[nH]1 1851282
N=[Si]1CCCC1 1851487
N=C1SCCS1 1851690
N=C1NCCS1 1851894
N=C1NCCO1 1852097
N=C1NCCN1 1852299
N=C1CCCN1 1852501
N=C1CCCC1 1852703
N=C1C=CC=[NH+]1 1852911
N=C1C=CC=N1 1853115
N1[CH-]C=CC=C1 1853322
N1[C-]=[C-]N[C-]=[C-]1 1853537
N1NC=NN=C1 1853740
N1C[N@]2[C@@H](C1)C2 1853953
N1C[C@@H]2[C@H](C1)O2 1854167
N1C[C@@H]2[C@H](C1)C2 1854381
N1CNCNC1 1854582
N1CCNCC1 1854783
N1CCC=CC1 1854985
N1CC=CC=C1 1855188
N1=CON=CO1 1855391
N1=CNN=CN1 1855594
N1=CN=[PH2]N=C1 1855802
N1=CN=SN=C1 1856007
N1=CCN=CC1 1856211
N1=CC=NCC1 1856414
N#CC(=[CH-])C#N 1856622
N#CC(=C)C#N 1856826
N#C/C=C\C#N 1857030
N#C/C=C/C#N 1857234
Ic1cocc1 1857435
Ic1cnn[nH]1 1857640
Ic1cn[nH]n1 1857845
Ic1ccn[nH]1 1858050
Ic1cccs1 1858252
Ic1ccc[nH]1 1858458
Ic1c[nH]cc1 1858663
Ic1[nH]cc[nH+]1 1858872
F[PH-](F)(F)(F)F 1859082
F[C@H]1CNCC1 1859288
F[C@@H]1CNCC1 1859494
FS(F)(F)(F)F 1859699
Cn1nncn1 1859901
Cn1nccn1 1860102
Cn1cnnn1 1860303
Cn1cnnc1 1860504
Cn1cncn1 1860705
Cn1cncc1 1860906
Cn1ccnn1 1861107
Cn1cccn1 1861308
Cn1cccc1 1861509
Cn1cc[nH+]n1 1861714
Cn1c[nH+]nc1 1861919
Cn1c[nH+]cc1 1862124
Clc1nccs1 1862326
Clc1cscc1 1862530
Clc1cs[s+]n1 1862737
Clc1cccs1 1862942
Clc1ccco1 1863146
Clc1c[s+]sn1 1863352
Clc1c[nH]nc1 1863560
Clc1c[nH]cn1 1863766
Clc1c[nH]cc1 1863972
Clc1[nH]cc[nH+]1 1864182
Cl[SiH]1NCCN1 1864389
Cl[SiH-]1(Cl)NC=[NH+]1 1864606
Cl[Si@@H]1NC=CN1 1864818
Cl[P@@H+]1P2P3P1P23 1865032
Cl[P-]1=[NH+][P-](=[NH+]1)Cl 1865259
Cl[B-]1(Cl)NC=[NH+]1 1865476
ClP1NP(N1)Cl 1865683
ClP1NCCN1 1865889
Cc1nscn1 1866092
Cc1nocn1 1866294
Cc1nnn[nH]1 1866498
Cc1nncs1 1866699
Cc1nnco1 1866901
Cc1nnc[nH]1 1867105
Cc1nn[nH]p1 1867309
Cc1ncno1 1867511
Cc1ncn[nH]1 1867715
Cc1nccs1 1867916
Cc1ncco1 1868118
Cc1ncc[nH]1 1868322
Cc1nc[nH+][nH]1 1868530
Cc1n[nH]nn1 1868734
Cc1csnn1 1868935
Cc1cscn1 1869137
Cc1cscc1 1869339
Cc1csc[nH+]1 1869545
Cc1cocn1 1869747
Cc1cocc1 1869948
Cc1cnon1 1870149
Cc1cnn[nH]1 1870353
Cc1cncs1 1870554
Cc1cnco1 1870756
Cc1cnc[nH]1 1870960
Cc1ccon1 1871161
Cc1ccno1 1871362
Cc1ccn[nH]1 1871566
Cc1cccs1 1871767
Cc1ccco1 1871969
Cc1ccc[nH]1 1872173
Cc1cc[nH]n1 1872377
Cc1cc[nH+][nH]1 1872585
Cc1c[s+]cs1 1872789
Cc1c[nH]nn1 1872995
Cc1c[nH]nc1 1873199
Cc1c[nH]cn1 1873403
Cc1c[nH]cc1 1873607
Cc1c[nH]c[nH+]1 1873815
Cc1c[nH+]cs1 1874020
Cc1c[nH+]c[nH]1 1874229
Cc1[nH]cc[nH+]1 1874437
C[n+]1cscc1 1874641
C[n+]1cc[nH]n1 1874849
C[n+]1c[nH]cc1 1875056
C[Si]1(C)NPN1 1875262
C[SiH]1NCCN1 1875469
C[Si@@H]1C=CC=C1 1875679
C[NH+]1CCCC1 1875885
C[N+]1=CSCC1 1876090
C[C@H]1COCN1 1876296
C[C@H]1COCC1 1876501
C[C@H]1COC=N1 1876707
C[C@H]1CNN=C1 1876913
C[C@H]1CNCC1 1877118
C[C@H]1CNC1=O 1877324
C[C@H]1CCOO1 1877529
C[C@H]1CCCO1 1877734
C[C@H]1CCCN1 1877939
C[C@@]1(CN1)C#C 1878147
C[C@@H]1COCN1 1878353
C[C@@H]1COCC1 1878559
C[C@@H]1COC=N1 1878766
C[C@@H]1COC1=O 1878973
C[C@@H]1CNCN1 1879179
C[C@@H]1CNCC1 1879385
C[C@@H]1CCC[NH2+]1 1879596
C[C@@H]1CCCO1 1879802
C[C@@H]1CCCN1 1880008
C[C@@H]1CCC=C1 1880215
C[C@@H]1CC1(Cl)Cl 1880425
CN1CNN=C1 1880629
CN1CN=CO1 1880831
CN1CCCO1 1881032
CN1CCCC1 1881233
CC1SCCS1 1881434
CC1OCCO1 1881637
CC1CCCC1 1881838
CC1=NNCC1 1882040
CC1=CC[PH2+]C1 1882247
CC1=CCCO1 1882450
CC1=CCCC1 1882652
CC1(C)CCC1 1882855
CC(C#N)C#N 1883058
CC#CC#CN 1883259
CC#CC#CC 1883460
C=[N+]1CCCC1 1883665
C=C1SCCS1 1883867
C=C1SC=CS1 1884072
C=C1NCCS1 1884276
C=C1NCCO1 1884479
C=C1NCCN1 1884681
C=C1NC=CN1 1884884
C=C1C[C@H]1C#N 1885091
C=C1COCC1 1885293
C=C1CNN=C1 1885496
C=C1CNCC1 1885698
C=C1CC[NH+]=C1 1885905
C=C1CCCN1 1886107
C=C1CCCC1 1886309
C=C1CCC=C1 1886512
C=C1CCC1=C 1886715
C=C1CC(=O)N1 1886920
C=C1C=CC=[NH+]1 1887128
C=C1C=CC=N1 1887332
C=C1C=CC=C1 1887536
C1[CH-]CCCC1 1887741
C1[CH-]C=CC=C1 1887948
C1SCNC1=O 1888150
C1SC=NC1=O 1888354
C1SC=CC1=O 1888558
C1OCOC1=O 1888761
C1OCNC1=O 1888963
C1OC=NC1=O 1889166
C1OC=CC1=O 1889369
C1OC(=O)C=N1 1889574
C1OC(=O)C=C1 1889779
C1N[C@H]2C[C@@H]1C2 1889991
C1NN=CN=[NH+]1 1890198
C1NCOC1=O 1890400
C1NCNC1=O 1890602
C1NCC=CN1 1890804
C1NC=CC=N1 1891007
C1NC=CC1=O 1891210
C1NC(=O)C=C1 1891415
C1N=COC1=O 1891618
C1N=CNC1=O 1891821
C1C[C@@H]2[C@H](O1)C2 1892035
C1C[C@@H]2[C@H](C1)O2 1892249
C1C[C@@H]2[C@H](C1)C2 1892463
C1COCC[NH2+]1 1892669
C1COC=CC1 1892871
C1CN[C@@H]1C#N 1893078
C1CNOC1=O 1893280
C1CNNC1=O 1893482
C1CNN=CC1 1893684
C1CNCC[NH2+]1 1893890
C1CNCCS1 1894091
C1CNCCO1 1894293
C1CNC=CC1 1894495
C1CC[PH2+]P=[PH2]1 1894706
C1CC[NH+]=CS1 1894915
C1CC[NH+]=CN1 1895122
C1CCSCS1 1895323
C1CCOCO1 1895526
C1CCOCN1 1895727
C1CCNOC1 1895928
C1CCNNC1 1896129
C1CCNCN1 1896330
C1CCN=CS1 1896532
C1CCN=CO1 1896735
C1CCN=CN1 1896937
C1CCC[NH2+]C1 1897143
C1CCCSC1 1897344
C1CCCO[BH2-]1 1897551
C1CCCOC1 1897752
C1CCCNC1 1897953
C1CCCCC1 1898154
C1CCC=NC1 1898356
C1CCC=CC1 1898558
C1CC=CC=C1 1898761
C1CC=CC1=O 1898964
C1C=NNC1=O 1899167
C1C=COC=C1 1899370
C1C=CNC=C1 1899573
C1=[CH2-]C=CC=C1 1899782
C1=[BH-][NH+]=CC=C1 1899994
C1=[BH-]C=CC=C1 1900202
C1=C[P@@]23=[P@@]1(N2)N3 1900419
C1=C[CH-]C=C[CH-]1 1900632
C1=C[C@@H]2[C@H](O1)C2 1900847
C1=CCC=CC1 1901050
C1=CC=C[NH+]=[BH-]1 1901262
C1=CC=C[CH+]C1 1901469
C/C(=C\C#N)/O 1901675
Brc1cscn1 1901877
Brc1cscc1 1902081
Brc1cocc1 1902285
Brc1cncs1 1902488
Brc1cccs1 1902692
Brc1ccco1 1902896
Brc1ccc[nH]1 1903102
Brc1cc[nH]n1 1903308
Brc1c[nH]nc1 1903514
Brc1c[nH]cc1 1903720
Br[B-]1=[NH+]CC=[NH+]1 1903936
s1cnnc1 1904137
p1[nH]cc[nH+]1 1904313
o1cnnc1 1904482
n1ncp[nH]1 1904653
n1ncn[nH]1 1904825
n1cns[s+]1 1904996
n1cn[se][se+]1 1905173
n1cn[nH][nH+]1 1905350
n1[nH]cc[nH+]1 1905525
c1scc[s+]1 1905696
c1scc[nH+]1 1905870
c1pcn[nH]1 1906042
c1ns[s+][s+]1 1906217
c1nnn[nH]1 1906391
c1ncs[s+]1 1906562
c1ncns1 1906732
c1ncno1 1906901
c1ncn[nH]1 1907072
c1nccs1 1907240
c1ncco1 1907409
c1ncc[se]1 1907580
c1ncc[nH]1 1907752
c1nc[nH][nH+]1 1907927
c1nc[n-]n1 1908098
c1cnsn1 1908266
c1cnon1 1908435
c1cnns1 1908603
c1cnn[se]1 1908775
c1cnn[nH]1 1908947
c1cn[se][nH+]1 1909122
c1cn[nH]n1 1909294
c1ccns1 1909462
c1ccno1 1909631
c1ccn[nH]1 1909802
c1cccs1 1909970
c1ccco1 1910139
c1ccc[se]1 1910310
c1ccc[pH]1 1910482
c1ccc[nH]1 1910654
c1cc[nH][nH+]1 1910829
c1c[n-]cn1 1911000
c1[nH]nn[nH+]1 1911175
c1[nH]nc[nH+]1 1911350
c1[nH]cn[nH+]1 1911525
c1[nH]cc[nH+]1 1911700
[se]1cnnc1 1911871
[nH]1cnnc1 1912043
[nH+]1cc[nH+][pH]1 1912222
[n-]1nncn1 1912394
[n-]1cnnn1 1912565
[n-]1ccnn1 1912736
[n-]1cccn1 1912907
[n-]1cccc1 1913078
[cH-]1cccc1 1913250
[cH-]1ccc[nH+]1 1913426
[c-]1cccs1 1913597
[c-]1[nH]cn[nH+]1 1913776
[c-]1[nH]cc[nH+]1 1913954
[SiH3]C#CC=C 1914127
[SiH2]1NC=CN1 1914302
[SiH2]1C=CC=C1 1914478
[SiH2-]1(F)NC=[NH+]1 1914660
[SiH2-]1(Cl)NC=[NH+]1 1914843
[PH2+]1PP[PH2+]C1 1915023
[PH2+]1CC[PH2+]P1 1915205
[O-]/C=C\C#N 1915381
[O-]/C=C/C#N 1915554
[N-]=C=CC#N 1915726
[CH-]=C=C=C=[CH-] 1915904
[C-]1=[NH+]CCN1 1916080
[C-3]C(=[NH+][O-])[C-3] 1916264
[C-2]=C=C=C=[CH-] 1916442
[BH3-]P(=C)(C)C 1916618
[BH2-]1OCC[NH2+]1 1916797
[BH2-]1CC[PH2]=[NH+]1 1916979
[BH2-]1CCC[PH2+]1 1917158
[BH2-]1C=CC=C1 1917334
[BH-]1=[NH+]CCN1 1917511
[BH-]1=[NH+]C=CN1 1917689
[BH-]1=[NH+]C=CC1 1917867
[2H]OC([2H])[2H] 1918044
[2H]N(C=O)[2H] 1918219
P1NC=CN1 1918388
OC1CNC1 1918557
OC1CCC1 1918725
O=[SH2]=NC#N 1918898
O=P1NPN1 1919068
O=C1CCC1 1919239
O1CCO[BH2-]1 1919412
O1CCOB1 1919580
O1CCC=N1 1919749
O1CC=CC1 1919918
O/N=C\C#N 1920088
O/C=C/C#N 1920258
NC=[N+](C)C 1920430
NC(=[NH+]C)N 1920603
N=C1CCC1 1920772
N1CCC=N1 1920941
N1CC=CC1 1921110
N1C=[NH+][Si]1=[NH2+] 1921292
N1=CC=NC1 1921463
N/C=N\C#N 1921633
N#C[CH+]C#N 1921805
N#C[C@@H]1C=C1 1921980
N#C[BH2-]C#N 1922153
N#CCC#N 1922321
N#CC1CC1 1922490
IC#CC=O 1922658
F[SiH2-2](F)(F)F 1922836
F[PH2-](F)(F)F 1923012
FC=C(F)F 1923182
FC1CCC1 1923350
Cl[SiH2-2](Cl)(Cl)Cl 1923531
Cl[SiH-](Cl)(Cl)Cl 1923715
ClP(=N)(Cl)Cl 1923894
ClC=C(Cl)Cl 1924070
ClC1(Cl)CC1 1924245
C[SiH](C#C)C 1924420
C[C@H]1CC=C1 1924594
C[C@@H]1O[C@@H]1C 1924772
C[C@@H]1CN=C1 1924946
C[C@@H]1CC=C1 1925120
CS(=O)(=N)C 1925292
CP(=[PH3])(C)C 1925468
CP(=[NH2+])(C)C 1925646
CCC#CC 1925814
CC=[N+](C)C 1925986
CC=C(C)C 1926155
CC1CCC1 1926323
CC1(C)OC1 1926493
CC1(C)NC1 1926663
CC1(C)CC1 1926833
CC(C#N)C 1927002
CC#CCO 1927169
CC#CC=O 1927337
CC#CC=C 1927505
C=C=C(C)C 1927675
C=C1CCC1 1927844
C=C1CC=C1 1928014
C1SCCS1 1928182
C1O[C@H]1C#N 1928357
C1OCCS1 1928525
C1OCCO1 1928694
C1NOC=C1 1928863
C1NNC=N1 1929032
C1NNC=C1 1929201
C1NN=CS1 1929370
C1NN=CO1 1929540
C1NCCS1 1929708
C1NCCO1 1929877
C1NCCN1 1930045
C1C[PH2]=P[PH2+]1 1930223
C1C[C@H]2[C@@H]1C2 1930405
C1CSSC1 1930573
C1CSC=[NH+]1 1930748
C1CSC=N1 1930918
C1CPPP1 1931087
C1CPC1=O 1931259
C1COPO1 1931428
C1COC=N1 1931598
C1COC1=O 1931767
C1CNPN1 1931935
C1CNNC1 1932104
C1CNC=[NH+]1 1932277
C1CNC=N1 1932446
C1CNC1=O 1932615
C1CCNO1 1932783
C1CCC[SH+]1 1932955
C1CCC[OH+]1 1933128
C1CCC[NH2+]1 1933301
C1CCCS1 1933469
C1CCCO1 1933638
C1CCCN1 1933806
C1CCCC1 1933974
C1CCC=N1 1934143
C1CC=CS1 1934312
C1CC=CO1 1934482
C1CC=CN1 1934651
C1CC=CC1 1934820
C1CC21CC2 1934990
C1C=CS[CH+]1 1935163
C1C=CC=C1 1935334
C1=NCC=N1 1935504
C/C=C\C#N 1935674
C/C=C/C#N 1935844
Br[SiH2-2](Br)(Br)Br 1936025
BrC1(Br)CC1 1936202
B1CCC=[NH+]1 1936377
B1CC=CC1 1936546
B1C=CC=C1 1936716
Clc1cc2O[B-]3(Oc2cc1Cl)c1ccc(cc1)[B-]1(Oc2c(O1)cc(c(c2)Cl)Cl)[n+]1ccc(-c2ncnc(-c4cc[n+](cc4)[B-]4(c5ccc([B-]6([n+]7ccc(-c8nc(-c9cc[n+]3cc9)ncn8)cc7)Oc3c(O6)cc(c(c3)Cl)Cl)cc5)Oc3c(O4)cc(c(c3)Cl)Cl)n2)cc1
17    -5.995   -10.360     0.795
6    -5.630    -8.714     1.199
6    -6.184    -7.705     0.384
6    -5.869    -6.393     0.703
8    -6.230    -5.251     0.035
5    -5.407    -4.195     0.661
8    -4.933    -4.732     1.954
6    -5.073    -6.097     1.824
6    -4.553    -7.080     2.638
6    -4.824    -8.419     2.287
17    -4.109    -9.673     3.250
6    -5.996    -2.718     0.677
6    -5.629    -1.825     1.674
6    -5.969    -0.454     1.587
6    -6.683     0.047     0.499
6    -7.098    -0.855    -0.470
6    -6.758    -2.226    -0.383
5    -6.859     1.612     0.271
8    -7.008     2.463     1.470
6    -7.761     3.523     1.034
6    -8.274     3.286    -0.254
8    -7.911     2.028    -0.681
6    -9.034     4.219    -0.927
6    -9.260     5.453    -0.282
6    -8.779     5.680     0.998
6    -8.025     4.712     1.694
17    -9.094     7.183     1.803
17   -10.144     6.672    -1.146
7    -5.430     2.125    -0.475
6    -4.334     2.458     0.229
6    -3.143     2.785    -0.387
6    -3.078     2.774    -1.784
6    -1.818     3.111    -2.507
7    -1.865     3.100    -3.850
6    -0.694     3.348    -4.462
7     0.468     3.591    -3.831
6     0.400     3.578    -2.489
6     1.664     3.773    -1.723
6     2.873     4.052    -2.369
6     4.014     4.216    -1.608
7     3.995     4.109    -0.269
6     2.837     3.833     0.357
6     1.660     3.673    -0.351
5     5.407     4.195     0.661
6     5.996     2.717     0.677
6     6.758     2.226    -0.383
6     7.098     0.855    -0.470
6     6.683    -0.048     0.499
5     6.859    -1.612     0.271
7     5.430    -2.125    -0.475
6     4.334    -2.458     0.229
6     3.143    -2.785    -0.387
6     3.079    -2.774    -1.784
6     1.819    -3.110    -2.507
7     0.715    -3.342    -1.776
6    -0.400    -3.578    -2.489
6    -1.664    -3.773    -1.723
6    -2.873    -4.052    -2.369
6    -4.013    -4.215    -1.609
7    -3.995    -4.110    -0.269
6    -2.837    -3.833     0.357
6    -1.660    -3.673    -0.351
7    -0.467    -3.591    -3.831
6     0.695    -3.347    -4.462
7     1.865    -3.100    -3.850
6     4.209    -2.437    -2.491
6     5.371    -2.105    -1.819
8     7.007    -2.463     1.470
6     7.761    -3.523     1.034
6     8.274    -3.286    -0.254
8     7.911    -2.027    -0.681
6     9.034    -4.219    -0.927
6     9.260    -5.452    -0.282
6     8.779    -5.679     0.998
6     8.025    -4.713     1.694
17     9.094    -7.183     1.803
17    10.144    -6.671    -1.146
6     5.968     0.453     1.587
6     5.629     1.825     1.674
8     6.230     5.250     0.035
6     5.869     6.393     0.703
6     5.073     6.097     1.824
8     4.933     4.732     1.954
6     4.552     7.080     2.638
6     4.824     8.418     2.287
6     5.630     8.714     1.199
6     6.184     7.705     0.384
17     5.995    10.360     0.795
17     4.109     9.673     3.250
7    -0.715     3.342    -1.776
6    -4.209     2.437    -2.491
6    -5.371     2.105    -1.819
C1COCCOc2ccccc2OCCOCCOCCOc2c(OCCO1)cc1Cc3cc4c(cc3Cc1c2)[C@H]1c2c([C@@H]4c3c1cc1c(c3)OCCOCCOCCOc3c(OCCOCCOCCO1)cccc3)cccc2
6    10.082    -4.326     1.475
6    11.212    -3.505     1.970
8    11.138    -2.159     1.451
6    12.357    -1.500     1.617
6    12.319    -0.134     1.041
8    11.715     0.722     1.964
6    11.303     2.021     1.698
6    10.385     2.498     2.598
6     9.895     3.857     2.415
6    10.375     4.605     1.423
6    11.347     4.086     0.543
6    11.829     2.833     0.662
8    12.764     2.286    -0.174
6    12.954     2.895    -1.503
6    13.344     1.811    -2.455
8    12.343     0.735    -2.510
6    11.172     1.135    -3.022
6    10.373    -0.203    -3.070
8     9.771    -0.468    -1.822
6     9.148    -1.735    -1.638
6     7.704    -1.584    -2.158
8     7.031    -0.674    -1.506
6     5.876    -0.703    -0.766
6     5.710    -1.610     0.265
8     6.722    -2.508     0.422
6     6.526    -3.629     1.161
6     7.803    -4.469     1.125
8     8.859    -3.743     1.685
6     4.605    -1.516     1.156
6     3.689    -0.484     0.967
6     2.549    -0.122     1.904
6     1.279    -0.033     1.031
6     0.067    -0.729     1.255
6    -0.993    -0.487     0.388
6    -0.859     0.382    -0.696
6     0.354     1.078    -0.921
6     1.413     0.836    -0.054
6     2.788     1.516    -0.112
6     3.833     0.404    -0.113
6     4.913     0.284    -0.968
6    -2.129     0.470    -1.570
6    -2.456    -0.964    -1.990
6    -2.551    -1.843    -0.906
6    -2.368    -1.168     0.446
6    -3.412    -0.056     0.447
6    -3.268     0.832    -0.632
6    -4.184     1.864    -0.822
6    -5.289     1.958     0.070
6    -5.455     1.051     1.101
6    -4.493     0.064     1.302
8    -6.610     1.022     1.841
6    -7.283     1.932     2.492
6    -8.727     2.083     1.972
8    -9.350     0.815     2.156
6    -9.952     0.550     3.404
6   -10.751    -0.788     3.355
8   -11.922    -0.388     2.843
6   -12.923    -1.465     2.788
6   -12.532    -2.548     1.836
8   -12.343    -1.939     0.507
6   -11.407    -2.486    -0.329
6   -10.881    -1.675    -1.366
8   -11.293    -0.375    -1.631
6   -11.898     0.481    -0.708
6   -11.935     1.847    -1.284
8   -10.717     2.506    -1.117
6   -10.791     3.852    -1.636
6    -9.661     4.674    -1.142
8    -8.438     4.091    -1.351
6    -7.382     4.817    -0.791
6    -6.105     3.977    -0.827
8    -6.302     2.856    -0.087
6    -9.964    -2.152    -2.266
6    -9.474    -3.510    -2.082
6    -9.953    -4.259    -1.091
6   -10.925    -3.740    -0.211
6    -2.892    -3.180    -1.118
6    -3.118    -3.624    -2.429
6    -3.002    -2.758    -3.512
6    -2.677    -1.413    -3.278
C1COCCOc2ccccc2OCCOCCOCCOc2c(OCCO1)cc1Cc3cc4c(cc3Cc1c2)[C@H]1c2c([C@@H]4c3c1cc1c(c3)OCCOCCOCCOc3c(OCCOCCOCCO1)cccc3)cccc2
6     6.733     2.832    -1.149
6     7.709     1.719    -0.915
8     8.480     1.553    -2.094
6     9.554     0.604    -1.990
6     9.106    -0.819    -2.022
8     8.567    -1.137    -0.729
6     7.927    -2.334    -0.583
6     7.813    -3.304    -1.566
6     7.106    -4.467    -1.309
6     6.515    -4.661    -0.078
6     6.647    -3.695     0.935
6     7.324    -2.539     0.665
8     7.484    -1.505     1.572
6     7.001    -1.735     2.897
6     7.226    -0.538     3.724
8     6.416     0.541     3.316
6     6.557     1.664     4.178
6     6.301     2.935     3.472
8     4.938     3.111     3.131
6     4.653     4.428     2.699
6     3.216     4.558     2.345
8     3.002     3.758     1.171
6     1.830     3.975     0.461
6     1.872     3.625    -0.883
8     3.022     3.059    -1.414
6     3.961     4.016    -1.873
6     4.999     3.426    -2.702
8     5.748     2.384    -2.072
6     0.764     3.830    -1.699
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6    -1.679     4.717    -1.878
6    -2.806     3.998    -1.159
6    -3.772     3.198    -1.737
6    -4.839     2.724    -0.950
6    -4.900     3.050     0.411
6    -3.883     3.788     1.007
6    -2.852     4.298     0.217
6    -1.763     5.261     0.662
6    -0.433     4.686     0.213
6     0.678     4.501     1.023
6    -6.204     2.580     1.063
6    -7.301     3.196     0.192
6    -7.204     2.846    -1.150
6    -6.028     1.925    -1.445
6    -6.162     0.729    -0.507
6    -6.255     1.080     0.828
6    -6.338     0.104     1.822
6    -6.290    -1.233     1.460
6    -6.201    -1.593     0.104
6    -6.159    -0.618    -0.883
8    -6.113    -2.947    -0.149
6    -6.114    -3.362    -1.513
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CC1(C)c2ccc([nH]2)[C@]2(C)c3ccc(cc3)OCCOc3c4cccc3Cc3cccc(Cc5c(OCCOc6ccc([C@@](c7[nH]c1cc7)(C)c1ccc([nH]1)C(c1[nH]c2cc1)(C)C)cc6)c(ccc5)Cc1cc(C4)ccc1)c3
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CC1(C)c2ccc([nH]2)[C@]2(C)c3ccc(cc3)OCCOc3c4cccc3Cc3cccc(Cc5c(OCCOc6ccc([C@@](c7[nH]c1cc7)(C)c1ccc([nH]1)C(c1[nH]c2cc1)(C)C)cc6)c(ccc5)Cc1cc(C4)ccc1)c3
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c1cc2cc3cccc4c3cc2c(c1)/N=C/c1ccc(-c2nc3ccccc3nc2-c2ccc([nH]2)/C=N/c2cccc3c2cc2c(/N=C/c5[nH]c(-c6c(-c7[nH]c(/C=N/4)cc7)nc4ccccc4n6)cc5)cccc2c3)[nH]1
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O[C@H]1[C@@H]2OC[C@H]([C@@H]1O)O[C@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@H]1OC[C@@H](O[C@H]3OC[C@@H](O[C@H]4OC[C@@H](O[C@H]5OC[C@@H](O2)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]1O
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O[C@H]1[C@@H]2OC[C@H]([C@@H]1O)O[C@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@H]1OC[C@@H](O[C@H]3OC[C@@H](O[C@H]4OC[C@@H](O[C@H]5OC[C@@H](O2)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]1O
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8    -2.319    -5.089    -0.208
6    -0.209    -5.806    -1.081
8    -0.780    -6.251    -2.295
6     1.009    -6.667    -0.760
8     1.988    -6.635    -1.777
6     4.568    -5.064     0.574
8     4.639    -6.451     0.341
6     5.787    -4.570     1.333
8     6.963    -4.824     0.581
6     6.444    -0.554    -0.808
8     6.980    -1.461    -1.738
6     7.179     0.751    -0.959
8     6.892     1.326    -2.191
6     4.658     4.043    -1.290
8     5.468     3.721    -2.435
6     4.382     5.545    -1.327
8     3.587     5.910    -2.437
O=C1C=C2Cc3cccc4c3OCCOc3ccc(cc3)OCCNC(=O)c3cccc(C(=O)NCCOc5ccc(OCCOc6c(CC(=C1)C2=O)cccc6CC1=CC(=O)C=C(C4)C1=O)cc5)c3
8     0.031    -0.437     2.265
6     1.244    -0.559     2.423
6     1.921    -1.822     2.088
6     3.234    -1.995     2.275
6     3.949    -3.275     1.930
6     4.964    -3.082     0.819
6     6.335    -3.121     1.087
6     7.285    -2.853     0.111
6     6.817    -2.506    -1.161
6     5.462    -2.444    -1.468
6     4.544    -2.777    -0.470
8     3.176    -2.739    -0.738
6     2.680    -3.972    -1.279
6     1.203    -3.829    -1.513
8     0.547    -3.832    -0.245
6    -0.828    -3.696    -0.252
6    -1.438    -3.660     0.988
6    -2.821    -3.561     1.104
6    -3.605    -3.497    -0.042
6    -2.998    -3.525    -1.289
6    -1.609    -3.634    -1.399
8    -4.975    -3.427    -0.039
6    -5.624    -3.514     1.228
6    -7.111    -3.563     0.987
7    -7.595    -2.336     0.377
6    -8.866    -2.238    -0.055
8    -9.611    -3.213    -0.067
6    -9.341    -0.891    -0.510
6   -10.709    -0.713    -0.713
6   -11.202     0.510    -1.127
6   -10.335     1.567    -1.349
6    -8.962     1.410    -1.135
6    -8.085     2.604    -1.342
8    -8.570     3.697    -1.645
7    -6.752     2.435    -1.198
6    -5.835     3.557    -1.319
6    -5.655     4.313    -0.030
8    -4.983     3.527     0.963
6    -3.607     3.460     0.941
6    -3.034     2.726     1.974
6    -1.661     2.615     2.076
6    -0.834     3.239     1.142
8     0.522     3.069     1.342
6     1.392     3.853     0.533
6     2.780     3.765     1.094
8     3.311     2.449     0.871
6     4.690     2.421     1.080
6     5.190     2.065     2.331
6     4.269     1.607     3.447
6     3.388     0.444     3.060
6     2.062     0.559     2.908
6     4.043    -0.877     2.851
8     5.212    -1.062     3.160
6     6.565     2.168     2.543
6     7.442     2.605     1.547
6     6.909     2.849     0.282
6     5.541     2.755     0.030
6     5.002     2.994    -1.367
6     5.457     1.962    -2.362
6     6.135     2.257    -3.476
6     6.505     1.240    -4.465
8     7.082     1.555    -5.500
6     6.139    -0.158    -4.191
6     5.457    -0.516    -3.095
6     5.000    -1.921    -2.816
6     5.067     0.538    -2.101
8     4.416     0.250    -1.116
6    -1.395     3.965     0.111
6    -2.791     4.071     0.009
6    -8.480     0.182    -0.716
Cc1cc2cc(c1NC(=O)c1cccc(c1)C(=O)Nc1c(C)cc(cc1C)C1(CCCCC1)c1cc(c(NC(=O)c3cc(C(=O)Nc4c(cc(C52CCCCC5)cc4C)C)ccc3)c(c1)C)C)C
6    -3.392     4.702    -2.058
6    -3.746     3.813    -0.885
6    -4.882     3.013    -0.939
6    -5.233     2.145     0.083
6    -4.423     2.121     1.216
6    -3.270     2.908     1.322
6    -2.934     3.739     0.247
7    -1.684     4.433     0.298
6    -1.490     5.770     0.182
8    -2.418     6.565     0.130
6    -0.063     6.237     0.105
6     0.172     7.600     0.072
6     1.470     8.127     0.011
6     2.529     7.228    -0.005
6     2.323     5.861    -0.002
6     1.019     5.365     0.032
6     3.502     4.951    -0.132
8     4.574     5.356    -0.576
7     3.301     3.672     0.248
6     4.218     2.576     0.176
6     4.489     1.868     1.357
6     3.897     2.293     2.673
6     5.249     0.716     1.278
6     5.773     0.246     0.078
6     5.514     0.995    -1.067
6     4.729     2.138    -1.045
6     4.380     2.835    -2.329
6     6.427    -1.159     0.017
6     7.285    -1.441     1.258
6     8.527    -0.576     1.339
6     9.420    -0.785     0.128
6     8.616    -0.505    -1.146
6     7.357    -1.334    -1.212
6     5.233    -2.145    -0.083
6     4.882    -3.013     0.939
6     3.746    -3.813     0.885
6     2.934    -3.739    -0.247
7     1.683    -4.433    -0.298
6     1.490    -5.770    -0.182
8     2.418    -6.565    -0.130
6     0.063    -6.237    -0.105
6    -1.020    -5.365    -0.032
6    -2.323    -5.861     0.002
6    -3.502    -4.951     0.132
8    -4.574    -5.356     0.576
7    -3.301    -3.671    -0.248
6    -4.218    -2.576    -0.177
6    -4.489    -1.868    -1.357
6    -5.249    -0.716    -1.278
6    -5.774    -0.246    -0.078
6    -6.427     1.159    -0.017
6    -7.285     1.440    -1.258
6    -8.527     0.576    -1.339
6    -9.420     0.785    -0.128
6    -8.616     0.505     1.146
6    -7.357     1.334     1.212
6    -5.514    -0.995     1.067
6    -4.729    -2.138     1.045
6    -4.380    -2.835     2.329
6    -3.897    -2.293    -2.673
6    -2.529    -7.228     0.005
6    -1.470    -8.127    -0.011
6    -0.172    -7.600    -0.072
6     3.270    -2.908    -1.322
6     4.423    -2.121    -1.216
6     2.427    -2.816    -2.580
6     3.392    -4.702     2.058
6    -2.426     2.816     2.580
O=C1N2CN3[C@H]4[C@H]5N(C3=O)CN3C(=O)N6[C@@]7([C@]3(N(CN5C(=O)N4CN3[C@H]2[C@@H]2N1CN1C(=O)N4[C@]5([C@]1(C)N(CN2C3=O)C(=O)N5Cc1c(C4)cccc1)C)C(=O)N7Cc1c(C6)cccc1)C)C
8    -1.388    -1.992    -3.128
6    -1.785    -2.465    -2.071
7    -1.046    -3.274    -1.243
6     0.202    -3.891    -1.647
7     1.366    -3.331    -0.993
6     1.778    -3.745     0.336
6     3.198    -3.125     0.474
7     3.398    -2.481    -0.801
6     2.365    -2.696    -1.669
8     2.347    -2.363    -2.849
6     4.700    -1.999    -1.234
7     5.005    -0.670    -0.767
6     5.031     0.383    -1.640
8     4.618     0.358    -2.796
7     5.616     1.454    -1.030
6     5.871     1.201     0.372
6     5.646    -0.351     0.515
7     4.717    -0.421     1.651
6     4.219    -1.623     2.268
7     3.068    -2.211     1.595
6     1.817    -2.269     2.155
8     1.450    -1.654     3.150
7     1.043    -3.121     1.417
6    -0.231    -3.620     1.904
7    -1.372    -3.121     1.168
6    -1.801    -3.715    -0.085
6    -3.189    -3.087    -0.314
7    -3.012    -2.285    -1.509
6    -4.143    -1.709    -2.230
7    -4.637    -0.476    -1.688
6    -4.029     0.716    -1.969
8    -3.050     0.853    -2.700
7    -4.693     1.696    -1.323
6    -5.873     1.213    -0.612
6    -5.640    -0.335    -0.632
6    -6.879    -1.178    -0.879
7    -5.069    -0.550     0.715
6    -4.731    -1.835     1.275
7    -3.414    -2.312     0.895
6    -2.378    -2.408     1.764
8    -2.342    -1.931     2.899
6    -5.217     0.548     1.524
8    -4.876     0.612     2.692
7    -5.812     1.549     0.804
6    -5.699     2.939     1.263
6    -4.273     3.468     1.188
6    -3.589     3.496    -0.028
6    -4.275     3.089    -1.322
6    -2.251     3.876    -0.052
6    -1.601     4.234     1.102
6    -2.291     4.253     2.307
6    -3.617     3.898     2.354
6    -7.162     1.695    -1.266
6     4.161     0.798     1.936
8     3.261     1.004     2.749
7     4.792     1.747     1.205
6     4.435     3.146     1.197
6     3.612     3.599    -0.011
6     4.124     3.498    -1.327
6     5.506     2.803    -1.580
6     3.426     4.156    -2.355
6     2.284     4.873    -2.099
6     1.771     4.922    -0.827
6     2.414     4.273     0.207
6     6.902    -1.167     0.752
6     7.225     1.718     0.821
Oc1c2cccc1Cc1cccc(c1O)Cc1cccc(c1O)Cc1cccc(c1O)Cc1c(c(Cc3c(c(Cc4c(c(Cc5c(c(C2)ccc5)O)ccc4)O)ccc3)O)ccc1)O
8     5.173    -2.392    -1.705
6     5.276    -2.796    -0.407
6     4.249    -3.587     0.070
6     4.336    -4.000     1.431
6     5.438    -3.747     2.207
6     6.474    -2.941     1.675
6     6.432    -2.542     0.352
6     7.650    -1.755    -0.253
6     7.669    -0.254     0.100
6     8.448     0.131     1.174
6     8.436     1.521     1.524
6     7.748     2.424     0.749
6     7.013     2.009    -0.370
6     6.936     0.643    -0.629
8     6.137     0.166    -1.644
6     6.265     3.060    -1.172
6     4.929     3.411    -0.517
6     4.862     4.406     0.449
6     3.668     4.650     1.112
6     2.515     3.936     0.834
6     2.534     2.926    -0.147
6     3.755     2.666    -0.766
8     3.936     1.658    -1.723
6     1.386     2.019    -0.497
6     0.183     2.090     0.406
6     0.094     1.220     1.490
6    -1.019     1.231     2.311
6    -2.059     2.118     2.109
6    -2.017     3.004     1.043
6    -0.891     2.959     0.182
8    -0.901     3.847    -0.851
6    -3.124     4.008     0.800
6    -4.248     3.588    -0.070
6    -5.276     2.796     0.406
6    -6.432     2.542    -0.352
6    -7.650     1.755     0.254
6    -7.669     0.254    -0.100
6    -6.936    -0.643     0.630
6    -7.013    -2.009     0.370
6    -6.265    -3.060     1.173
6    -4.929    -3.410     0.518
6    -3.755    -2.666     0.766
6    -2.534    -2.926     0.148
6    -1.386    -2.018     0.497
6    -0.182    -2.090    -0.406
6     0.891    -2.959    -0.182
6     2.017    -3.004    -1.043
6     3.124    -4.008    -0.800
6     2.059    -2.118    -2.109
6     1.019    -1.232    -2.311
6    -0.094    -1.220    -1.490
8     0.901    -3.847     0.850
6    -2.515    -3.936    -0.834
6    -3.668    -4.650    -1.112
6    -4.862    -4.407    -0.450
8    -3.936    -1.658     1.723
6    -7.749    -2.424    -0.749
6    -8.436    -1.521    -1.525
6    -8.448    -0.131    -1.175
8    -6.137    -0.166     1.644
6    -6.474     2.941    -1.674
6    -5.438     3.747    -2.207
6    -4.336     4.000    -1.430
8    -5.173     2.392     1.705
CC1(C)c2[nH]c(c3c2S/C(=C\2/SC=CS2)/S3)C(C)(C)c2[nH]c(c3c2S/C(=C\2/SC=CS2)/S3)C(c2[nH]c(C(c3[nH]c1c1S/C(=C\4/SC=CS4)/Sc31)(C)C)c1S/C(=C\3/SC=CS3)/Sc21)(C)C
6     0.559     0.610    -4.466
6    -0.425     1.053    -3.392
6    -1.566     1.847    -4.047
6     0.293     1.930    -2.394
7    -0.381     2.422    -1.292
6     0.428     3.245    -0.520
6     1.624     3.297    -1.177
6     1.554     2.473    -2.339
16     3.028     2.329    -3.285
6     4.007     3.103    -2.034
6     5.342     2.910    -1.907
16     6.251     3.694    -0.628
6     7.805     3.011    -1.104
6     7.816     2.177    -2.162
16     6.269     1.867    -2.960
16     3.139     4.129    -0.898
6    -0.084     3.843     0.759
6    -1.292     4.742     0.463
6     1.028     4.704     1.389
6    -0.455     2.739     1.712
7     0.468     1.790     2.102
6    -0.085     0.858     2.955
6    -1.393     1.230     3.123
6    -1.620     2.406     2.338
16    -3.257     3.037     2.343
6    -3.926     1.638     3.190
6    -5.259     1.422     3.209
16    -6.009     0.195     4.213
6    -7.603     0.341     3.493
6    -7.780     1.353     2.621
16    -6.389     2.381     2.280
16    -2.760     0.625     4.041
6     0.735    -0.306     3.474
6     1.121    -1.216     2.325
7     0.159    -1.626     1.407
6     0.689    -2.506     0.484
6    -0.199    -3.131    -0.576
6    -0.899    -2.048    -1.380
7    -0.205    -0.970    -1.885
6    -1.003    -0.170    -2.685
6    -2.233    -0.776    -2.697
16    -3.728    -0.525    -3.593
6    -4.599    -1.791    -2.722
6    -5.933    -1.969    -2.818
16    -6.782    -3.231    -1.936
6    -8.369    -2.479    -2.146
6    -8.443    -1.500    -3.040
16    -6.973    -1.043    -3.880
16    -3.617    -2.906    -1.776
6    -2.165    -1.931    -1.878
6    -1.239    -4.021     0.119
6     0.649    -4.001    -1.518
6     2.011    -2.675     0.823
16     3.337    -3.643     0.221
6     4.523    -2.963     1.346
6     5.834    -3.299     1.304
16     6.961    -2.755     2.535
6     8.398    -3.416     1.772
6     8.194    -4.170     0.669
16     6.530    -4.403     0.136
16     3.908    -1.884     2.589
6     2.267    -1.860     1.974
6    -0.105    -1.114     4.479
6     1.992     0.218     4.182
CC1(C)c2[nH]c(c3c2S/C(=C\2/SC=CS2)/S3)C(C)(C)c2[nH]c(c3c2S/C(=C\2/SC=CS2)/S3)C(c2[nH]c(C(c3[nH]c1c1S/C(=C\4/SC=CS4)/Sc31)(C)C)c1S/C(=C\3/SC=CS3)/Sc21)(C)C
6     0.258     4.212     4.765
6     0.281     4.058     2.988
6     0.396     5.660     2.307
6    -1.215     3.332     2.523
7    -1.738     2.026     3.129
6    -3.204     1.663     2.580
6    -3.537     2.834     1.612
6    -2.338     3.862     1.529
16    -2.577     5.420     0.333
6    -4.283     4.707    -0.486
6    -4.841     5.266    -1.732
16    -6.543     4.653    -2.576
6    -6.540     6.003    -4.067
6    -5.377     6.958    -4.165
16    -3.939     6.753    -2.761
16    -5.160     3.239     0.503
6    -4.063     0.310     3.142
6    -4.149     0.336     4.870
6    -5.686     0.401     2.546
6    -3.384    -1.162     2.623
7    -2.016    -1.723     3.182
6    -1.657    -3.115     2.575
6    -2.828    -3.450     1.603
6    -3.877    -2.273     1.624
16    -5.497    -2.531     0.471
6    -4.767    -4.169    -0.454
6    -5.357    -4.737    -1.718
16    -4.617    -6.333    -2.636
6    -5.714    -6.172    -4.279
6    -6.807    -5.092    -4.253
16    -6.969    -3.962    -2.614
16    -3.212    -5.042     0.443
6    -0.247    -3.974     3.091
6     1.235    -3.260     2.577
7     1.802    -1.948     3.183
6     3.202    -1.614     2.605
6     4.100    -0.236     3.138
6     3.406     1.286     2.590
7     2.046     1.805     3.139
6     1.669     3.170     2.532
6     2.846     3.528     1.556
16     3.311     5.095     0.391
6     4.813     4.136    -0.524
6     5.474     4.642    -1.803
16     6.971     3.672    -2.687
6     7.146     4.993    -4.204
6     6.203     6.143    -4.195
16     4.960     6.342    -2.658
16     5.507     2.505     0.417
6     3.887     2.347     1.560
6     5.704    -0.364     2.537
6     4.167    -0.212     4.902
6     3.524    -2.755     1.637
16     5.140    -3.246     0.534
6     4.162    -4.709    -0.450
6     4.709    -5.343    -1.711
16     3.710    -6.827    -2.625
6     4.778    -6.643    -4.317
6     6.023    -5.844    -4.264
16     6.444    -4.921    -2.548
16     2.502    -5.368     0.413
6     2.312    -3.768     1.575
6    -0.274    -4.094     4.827
6    -0.345    -5.582     2.459
CC1(C)c2[nH]c(c3c2S/C(=C\2/SC=CS2)/S3)C(C)(C)c2[nH]c(c3c2S/C(=C\2/SC=CS2)/S3)C(c2[nH]c(C(c3[nH]c1c1S/C(=C\4/SC=CS4)/Sc31)(C)C)c1S/C(=C\3/SC=CS3)/Sc21)(C)C
6    -0.529    -2.111    -4.012
6     0.398    -1.093    -3.245
6     1.571    -0.727    -4.123
6     0.860    -1.777    -1.958
7     0.023    -2.025    -0.900
6     0.617    -2.711     0.094
6     1.930    -2.953    -0.368
6     2.068    -2.367    -1.604
16     3.599    -2.601    -2.419
6     4.342    -3.376    -0.983
6     5.671    -3.493    -0.877
16     6.544    -4.224     0.446
6     8.167    -3.855    -0.180
6     8.237    -3.347    -1.360
16     6.733    -2.947    -2.230
16     3.280    -3.901     0.279
6    -0.171    -3.179     1.342
6    -1.325    -4.134     0.871
6     0.741    -3.972     2.330
6    -0.763    -1.983     1.999
7     0.069    -0.894     2.312
6    -0.627     0.176     2.910
6    -1.911    -0.310     3.043
6    -2.003    -1.659     2.520
16    -3.521    -2.472     2.644
6    -4.356    -1.038     3.246
6    -5.707    -1.025     3.305
16    -6.651     0.347     3.879
6    -8.252    -0.355     3.583
6    -8.272    -1.620     3.116
16    -6.698    -2.428     2.844
16    -3.391     0.336     3.734
6     0.118     1.460     3.265
6     0.624     2.052     2.032
7    -0.211     2.421     0.989
6     0.431     3.074    -0.018
6    -0.272     3.478    -1.283
6    -0.705     2.217    -2.017
7     0.145     1.172    -2.201
6    -0.438     0.105    -2.902
6    -1.748     0.464    -3.090
16    -3.114    -0.263    -3.873
6    -4.229     0.975    -3.347
6    -5.535     0.826    -3.447
16    -6.718     2.054    -2.947
6    -8.132     1.033    -3.223
6    -7.937    -0.165    -3.715
16    -6.272    -0.674    -4.053
16    -3.513     2.508    -2.738
6    -1.948     1.771    -2.532
6    -1.498     4.364    -0.981
6     0.686     4.312    -2.205
6     1.727     3.173     0.412
16     3.205     3.966    -0.188
6     4.257     3.317     1.058
6     5.596     3.341     1.023
16     6.621     2.717     2.293
6     8.163     3.093     1.412
6     8.056     3.642     0.288
16     6.446     4.022    -0.367
16     3.426     2.622     2.499
6     1.851     2.569     1.663
6    -0.941     2.375     3.953
6     1.223     1.150     4.296
Brc1cc2Cc3cc(Br)cc(c3)Cc3cc(Br)cc(c3)Cc3cc(Br)cc(c3)Cc3cc(cc(Cc4cc(Cc5cc(Cc6cc(Cc(c1)c2)cc(Br)c6)cc(Br)c5)cc(Br)c4)c3)Br
35     4.124    -6.549    -1.234
6     3.462    -5.298     0.030
6     4.245    -4.216     0.383
6     3.799    -3.333     1.341
6     4.664    -2.182     1.846
6     5.806    -1.822     0.935
6     7.053    -2.386     1.128
6     8.095    -2.052     0.293
35     9.834    -2.734     0.623
6     7.905    -1.195    -0.772
6     6.667    -0.623    -1.003
6     5.631    -0.929    -0.122
6     6.456     0.302    -2.180
6     6.561     1.766    -1.839
6     7.587     2.249    -1.029
6     7.647     3.580    -0.683
35     9.038     4.221     0.434
6     6.678     4.476    -1.136
6     5.664     4.043    -1.945
6     5.624     2.692    -2.308
6     4.557     4.972    -2.383
6     3.267     4.742    -1.624
6     3.285     4.373    -0.293
6     2.106     4.180     0.391
35     2.190     3.677     2.216
6     0.877     4.355    -0.225
6     0.823     4.732    -1.555
6     2.026     4.910    -2.243
6    -0.475     4.948    -2.314
6    -1.751     4.636    -1.567
6    -2.234     5.513    -0.610
6    -3.462     5.298    -0.030
6    -4.245     4.216    -0.383
6    -3.799     3.333    -1.341
6    -4.664     2.182    -1.846
6    -5.806     1.822    -0.935
6    -5.631     0.929     0.123
6    -6.667     0.623     1.003
6    -6.456    -0.302     2.180
6    -6.562    -1.766     1.839
6    -5.625    -2.692     2.308
6    -5.664    -4.043     1.945
6    -4.557    -4.972     2.383
6    -3.267    -4.742     1.624
6    -2.026    -4.910     2.243
6    -0.823    -4.732     1.555
6     0.475    -4.948     2.314
6     1.751    -4.636     1.567
6     2.234    -5.513     0.610
6     2.545    -3.539     1.912
6    -0.877    -4.355     0.225
6    -2.106    -4.180    -0.391
35    -2.190    -3.677    -2.216
6    -3.284    -4.373     0.293
6    -6.678    -4.476     1.136
6    -7.647    -3.579     0.683
35    -9.038    -4.221    -0.435
6    -7.586    -2.249     1.029
6    -7.905     1.195     0.772
6    -8.095     2.052    -0.293
35    -9.834     2.734    -0.623
6    -7.053     2.386    -1.128
6    -2.545     3.539    -1.912
35    -4.124     6.549     1.234
[O-][C@H]1[C@@H]2OC[C@H]([C@@H]1[O-])O[C@H]1OC[C@H]([C@@H]([C@H]1[O-])[O-])O[C@H]1OC[C@H]([C@@H]([C@H]1[O-])[O-])O[C@H]1OC[C@H]([C@@H]([C@H]1[O-])[O-])O[C@H]1OC[C@@H](O[C@H]3OC[C@@H](O[C@H]4OC[C@@H](O2)[C@H]([O-])[C@H]4[O-])[C@H]([O-])[C@H]3[O-])[C@H]([O-])[C@H]1[O-]
8     3.680    -5.323     1.701
6     4.205    -4.759     0.525
6     3.318    -5.078    -0.690
8     3.877    -4.504    -1.853
6     4.060    -3.056    -1.781
6     4.981    -2.700    -0.647
6     4.444    -3.265     0.669
8     5.363    -3.021     1.735
8     5.029    -1.268    -0.479
6     6.225    -0.593    -0.759
8     6.165     0.251    -1.829
6     5.126     1.273    -1.804
6     5.294     2.123    -0.550
6     5.414     1.275     0.701
6     6.535     0.233     0.513
8     6.681    -0.547     1.678
8     5.696     2.154     1.814
8     4.137     2.949    -0.421
6     4.324     4.345    -0.644
8     3.580     4.756    -1.783
6     2.181     4.559    -1.740
6     1.560     5.243    -0.518
6     2.264     4.816     0.781
6     3.763     5.097     0.580
8     4.494     4.710     1.752
8     1.768     5.547     1.871
8     0.180     4.906    -0.416
6    -0.770     5.947    -0.610
8    -1.548     5.735    -1.765
6    -2.352     4.522    -1.781
6    -3.242     4.468    -0.577
6    -2.466     4.695     0.739
6    -1.675     5.970     0.619
8    -0.915     6.216     1.784
8    -3.345     4.748     1.821
8    -3.881     3.208    -0.474
6    -5.291     3.138    -0.753
8    -5.519     2.401    -1.906
6    -5.118     1.005    -1.868
6    -5.733     0.339    -0.637
8    -5.093    -0.947    -0.477
6    -5.868    -2.119    -0.609
8    -5.496    -2.856    -1.752
6    -4.151    -3.307    -1.729
6    -3.814    -4.105    -0.504
8    -2.394    -4.367    -0.463
6    -1.940    -5.704    -0.604
8    -1.146    -5.870    -1.750
6     0.101    -5.129    -1.767
6     0.925    -5.400    -0.507
8     2.034    -4.535    -0.430
6     0.084    -5.220     0.751
8     0.871    -5.586     1.883
6    -1.161    -6.064     0.616
8    -1.993    -6.016     1.783
6    -4.212    -3.368     0.763
8    -4.002    -4.182     1.910
6    -5.652    -2.971     0.637
8    -6.095    -2.258     1.813
6    -5.522     1.110     0.627
8    -6.217     0.493     1.731
6    -6.028     2.516     0.434
8    -5.766     3.332     1.623
[O-][C@H]1[C@@H]2OC[C@H]([C@@H]1[O-])O[C@H]1OC[C@H]([C@@H]([C@H]1[O-])[O-])O[C@H]1OC[C@H]([C@@H]([C@H]1[O-])[O-])O[C@H]1OC[C@H]([C@@H]([C@H]1[O-])[O-])O[C@H]1OC[C@@H](O[C@H]3OC[C@@H](O[C@H]4OC[C@@H](O2)[C@H]([O-])[C@H]4[O-])[C@H]([O-])[C@H]3[O-])[C@H]([O-])[C@H]1[O-]
8     6.526    -1.185     1.648
6     6.443    -0.388     0.486
6     6.030    -1.222    -0.706
8     5.993    -0.423    -1.863
6     5.033     0.667    -1.771
6     5.380     1.567    -0.625
6     5.456     0.750     0.676
8     5.897     1.582     1.767
8     4.368     2.553    -0.455
6     4.700     3.903    -0.640
8     4.125     4.445    -1.764
6     2.695     4.416    -1.756
6     2.166     5.162    -0.534
6     2.764     4.592     0.728
6     4.262     4.676     0.605
8     4.915     4.169     1.776
8     2.333     5.332     1.858
8     0.722     4.924    -0.463
6    -0.133     6.025    -0.622
8    -0.937     5.875    -1.798
6    -1.818     4.762    -1.750
6    -2.715     4.815    -0.551
6    -1.884     4.938     0.718
6    -1.024     6.151     0.585
8    -0.211     6.352     1.747
8    -2.790     5.080     1.833
8    -3.472     3.610    -0.447
6    -4.888     3.651    -0.686
8    -5.213     2.928    -1.843
6    -4.904     1.534    -1.768
6    -5.628     0.919    -0.555
6    -5.262     1.654     0.689
6    -5.596     3.124     0.542
8    -5.302     3.882     1.661
8    -6.004     1.104     1.787
8    -5.121    -0.451    -0.429
6    -6.066    -1.507    -0.635
8    -5.723    -2.257    -1.789
6    -4.442    -2.858    -1.768
6    -4.248    -3.727    -0.553
8    -2.853    -4.109    -0.433
6    -2.487    -5.423    -0.686
8    -1.692    -5.549    -1.852
6    -0.427    -4.851    -1.734
6     0.346    -5.446    -0.586
8     1.586    -4.691    -0.389
6     2.814    -5.388    -0.596
8     3.452    -4.981    -1.764
6     3.807    -3.570    -1.769
6     4.632    -3.239    -0.535
8     4.755    -1.788    -0.444
6     3.981    -3.695     0.720
8     4.882    -3.465     1.810
6     3.679    -5.187     0.591
8     3.045    -5.672     1.790
6    -0.451    -5.301     0.694
8     0.268    -5.880     1.789
6    -1.774    -5.989     0.510
8    -2.599    -5.945     1.653
6    -4.593    -2.962     0.706
8    -4.508    -3.862     1.842
6    -5.949    -2.409     0.587
8    -6.363    -1.686     1.775
O[C@H]1[C@@H]2OC[C@H]([C@@H]1O)O[C@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@H]1OC[C@@H](O[C@H]3OC[C@@H](O[C@H]4OC[C@@H](O2)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]1O
8    -1.871    -6.124    -1.653
6    -2.569    -5.771    -0.464
6    -1.596    -5.787     0.709
8    -2.256    -5.440     1.900
6    -2.857    -4.124     1.899
6    -3.872    -4.007     0.748
6    -3.224    -4.397    -0.582
8    -4.182    -4.381    -1.642
8    -4.286    -2.647     0.608
6    -5.589    -2.300     1.004
8    -5.551    -1.411     2.118
6    -4.844    -0.171     1.847
6    -5.549     0.551     0.708
6    -5.586    -0.341    -0.517
6    -6.295    -1.635    -0.170
8    -6.330    -2.527    -1.287
8    -6.294     0.273    -1.591
8    -4.804     1.724     0.340
6    -5.440     2.980     0.468
8    -4.936     3.675     1.602
6    -3.513     3.920     1.547
6    -3.144     4.696     0.282
6    -3.705     4.041    -0.969
6    -5.188     3.777    -0.794
8    -5.722     3.028    -1.893
8    -3.474     4.880    -2.101
8    -1.714     4.713     0.157
6    -1.051     5.951     0.224
8    -0.376     6.105     1.454
6     0.623     5.101     1.690
6     1.669     5.153     0.583
6     1.025     4.993    -0.784
6    -0.064     6.032    -0.950
8    -0.767     5.856    -2.186
8     1.996     5.126    -1.800
8     2.600     4.081     0.748
6     3.890     4.407     1.231
8     4.213     3.568     2.322
6     4.249     2.173     2.005
6     5.221     1.899     0.860
8     5.062     0.543     0.440
6     6.201    -0.308     0.486
8     6.163    -1.180     1.594
6     5.020    -2.061     1.609
6     4.934    -2.880     0.320
8     3.671    -3.548     0.264
6     3.621    -4.946     0.396
8     2.948    -5.348     1.584
6     1.572    -4.896     1.638
6     0.804    -5.422     0.440
8    -0.532    -4.887     0.437
6     1.466    -5.026    -0.847
8     0.797    -5.614    -1.954
6     2.905    -5.508    -0.828
8     3.601    -5.137    -2.011
6     5.022    -1.992    -0.907
8     5.086    -2.787    -2.078
6     6.253    -1.091    -0.809
8     6.359    -0.218    -1.917
6     4.905     2.778    -0.330
8     5.856     2.551    -1.375
6     4.898     4.225     0.103
8     4.600     5.120    -0.971
O[C@H]1[C@@H]2OC[C@H]([C@@H]1O)O[C@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@H]1OC[C@@H](O[C@H]3OC[C@@H](O[C@H]4OC[C@@H](O2)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]1O
8    -5.398     1.656    -2.235
6    -5.383     2.542    -1.109
6    -5.777     1.797     0.150
8    -5.636     2.625     1.297
6    -4.292     3.097     1.493
6    -3.895     3.948     0.295
6    -3.991     3.148    -0.982
8    -3.717     4.031    -2.070
8    -2.507     4.351     0.405
6    -2.235     5.631     0.908
8    -1.439     5.511     2.082
6    -0.229     4.770     1.863
6     0.619     5.477     0.820
6    -0.154     5.736    -0.467
6    -1.496     6.403    -0.187
8    -2.326     6.485    -1.333
8     0.599     6.576    -1.343
8     1.722     4.632     0.451
6     3.021     5.113     0.652
8     3.616     4.538     1.796
6     3.785     3.107     1.734
6     4.721     2.793     0.567
6     4.123     3.330    -0.716
6     3.861     4.819    -0.589
8     3.174     5.356    -1.724
8     5.027     3.161    -1.823
8     4.865     1.379     0.391
6     6.158     0.822     0.558
8     6.183    -0.043     1.657
6     5.238    -1.129     1.598
6     5.467    -1.963     0.317
6     5.548    -1.109    -0.934
6     6.521     0.041    -0.708
8     6.514     0.922    -1.826
8     6.069    -1.837    -2.041
8     4.365    -2.886     0.103
6     4.403    -4.104     0.813
8     3.545    -4.087     1.946
6     2.150    -3.861     1.655
6     1.676    -4.976     0.736
8     0.317    -4.732     0.342
6    -0.551    -5.830     0.477
8    -1.306    -5.719     1.672
6    -2.089    -4.505     1.708
6    -3.091    -4.561     0.565
8    -3.819    -3.331     0.522
6    -5.181    -3.362     0.929
8    -5.365    -2.513     2.043
6    -4.921    -1.162     1.838
6    -5.609    -0.567     0.617
8    -4.953     0.658     0.279
6    -5.524    -1.473    -0.600
8    -6.321    -0.941    -1.660
6    -6.012    -2.856    -0.252
8    -5.834    -3.717    -1.371
6    -2.383    -4.690    -0.766
8    -3.328    -4.857    -1.831
6    -1.471    -5.897    -0.741
8    -0.642    -5.989    -1.892
6     2.522    -5.019    -0.518
8     2.128    -6.114    -1.335
6     3.966    -5.231    -0.116
8     4.847    -5.321    -1.218
O[C@@H]1[C@H]2OC[C@@H]([C@H]1O)O[C@@H]1OC[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H](O[C@@H]3OC[C@H](O[C@@H]4OC[C@H](O2)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]1O
8    -5.517    -2.582    -2.226
6    -5.165    -3.436    -1.129
6    -5.612    -2.807     0.171
8    -5.275    -3.635     1.268
6    -3.863    -3.857     1.409
6    -3.297    -4.492     0.136
6    -3.675    -3.669    -1.086
8    -3.232    -4.381    -2.252
8    -1.884    -4.527     0.168
6    -1.245    -5.737     0.558
8    -0.527    -5.574     1.758
6     0.499    -4.611     1.658
6     1.553    -5.129     0.656
6     0.897    -5.299    -0.680
6    -0.340    -6.188    -0.577
8    -1.075    -6.205    -1.800
8     1.780    -5.819    -1.675
8     2.616    -4.195     0.480
6     3.851    -4.492     1.046
8     4.133    -3.668     2.157
6     4.093    -2.254     1.879
6     5.202    -1.966     0.848
6     5.044    -2.824    -0.381
6     4.940    -4.287    -0.005
8     4.649    -5.105    -1.137
8     6.158    -2.613    -1.234
8     5.122    -0.595     0.442
6     6.239     0.228     0.640
8     6.055     1.076     1.758
6     4.949     1.967     1.643
6     5.053     2.814     0.376
6     5.301     1.982    -0.873
6     6.469     1.039    -0.629
8     6.677     0.199    -1.729
8     5.543     2.807    -1.982
8     3.805     3.471     0.169
6     3.748     4.872     0.342
8     3.056     5.220     1.519
6     1.711     4.723     1.568
6     0.925     5.304     0.390
8    -0.401     4.773     0.364
6    -1.478     5.633     0.666
8    -2.092     5.240     1.883
6    -2.666     3.926     1.855
6    -3.749     3.899     0.798
8    -4.302     2.589     0.693
6    -5.639     2.385     1.121
8    -5.665     1.483     2.206
6    -5.081     0.196     1.908
6    -5.762    -0.430     0.722
8    -4.987    -1.560     0.289
6    -5.858     0.505    -0.451
8    -6.652    -0.045    -1.503
6    -6.437     1.838    -0.048
8    -6.416     2.750    -1.137
6    -3.130     4.222    -0.551
8    -4.111     4.236    -1.580
6    -2.473     5.585    -0.464
8    -1.861     5.974    -1.658
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6     0.420     4.934     1.490
6    -0.679     4.870     0.450
6    -1.792     3.867     0.768
6    -2.787     3.651    -0.416
6    -3.319     5.007    -0.926
6    -3.991     2.848     0.063
6    -5.329     3.025    -0.181
6    -6.036     2.029     0.560
6    -5.115     1.271     1.237
7    -3.872     1.775     0.922
6    -5.303     0.059     2.134
6    -4.244     0.043     3.264
6    -6.699     0.132     2.783
6    -5.207    -1.189     1.288
6    -6.154    -2.044     0.788
6    -5.496    -3.045     0.037
6    -4.154    -2.787     0.070
7    -3.982    -1.646     0.842
6    -2.969    -3.556    -0.476
6    -1.984    -3.782     0.716
6    -0.856    -4.790     0.475
6     0.127    -4.819     1.637
8     1.073    -3.717     1.498
6     2.366    -4.065     1.283
8     2.753    -5.214     1.304
6     3.212    -2.911     1.030
7     2.744    -1.609     1.144
6     3.765    -0.774     0.828
6     3.829     0.649     0.847
7     2.855     1.549     1.148
6     3.409     2.818     1.108
6     4.753     2.721     0.761
6     5.023     1.330     0.553
6     6.189     0.578     0.084
6     7.347     1.212    -0.411
6     8.389     0.480    -0.953
6     8.311    -0.905    -1.038
6     7.185    -1.548    -0.558
6     6.112    -0.846     0.022
6     4.899    -1.515     0.473
6     4.541    -2.897     0.620
6    -2.286    -2.798    -1.612
7    -1.499    -1.687    -1.406
6    -1.039    -1.191    -2.617
6    -0.106     0.008    -2.706
6    -0.876     1.314    -2.574
7    -1.439     1.726    -1.386
6    -2.079     2.939    -1.560
6    -1.908     3.307    -2.867
6    -1.154     2.274    -3.509
6     0.572    -0.012    -4.085
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6    -1.566    -1.998    -3.595
6    -2.338    -3.005    -2.965
6    -3.473    -4.905    -1.012
C[C@H]1c2ccc3c(c2)[C@@H](C)c2ccc(c(c2)[C@H](c2cc4[C@H](c5cc1c(OCCOCCOCCOCCOc4cc2)cc5)C)C)OCCOCCOCCOCCO3
6     2.622    -4.241     1.309
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6     1.481    -1.932    -1.527
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6     7.415     1.548    -1.923
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8     4.175     4.337    -1.349
6     3.388     3.288    -1.910
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8     2.079     2.707     0.004
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6    -1.472     2.092     0.772
6     5.426    -0.674     1.469
6     4.657     0.389     1.918
6     2.445     1.399     3.974
6    -2.411     0.446     4.114
8    -5.392     0.569     2.693
6    -6.584     1.115     2.117
6    -6.229     1.945     0.895
8    -7.459     2.377     0.317
6    -7.348     2.768    -1.038
6    -7.595     1.625    -1.997
8    -6.456     0.771    -2.026
6    -6.669    -0.351    -2.866
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8    -4.378    -0.531    -3.682
6    -3.503     0.277    -2.897
6    -2.105    -0.277    -2.935
8    -2.109    -1.508    -2.209
O=C1NCc2c3ccccc3c(c3c2cccc3)CNC(=O)c2cccc(c2)C(=O)NCc2c3c(c(CNC(=O)c4cc1ccc4)c1ccccc21)cccc3
8     5.565    -3.621     0.381
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6    -1.485    -3.519    -0.037
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6    -4.964     2.564    -0.133
8    -5.565     3.621    -0.381
7    -3.642     2.526     0.040
6    -2.852     3.763     0.023
6    -1.355     3.517     0.025
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6     0.778     3.424     1.247
6     1.485     3.519     0.037
6     2.986     3.733     0.053
7     3.736     2.475    -0.013
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8     5.679     3.493     0.431
6     5.757     1.142     0.047
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6     5.703    -1.266     0.015
6     7.041    -1.273    -0.336
6     7.766    -0.095    -0.516
6     7.102     1.104    -0.305
6     0.792     3.492    -1.183
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6    -0.625     3.445    -3.627
6    -1.319     3.464    -2.456
6    -0.650     3.489    -1.192
6     1.436     3.353     2.516
6     0.741     3.286     3.674
6    -0.672     3.277     3.670
6    -1.346     3.330     2.491
IC#Cc1c2OCCOc3c4Cc2cc2c1OCCOc1c(C2)cc2Cc5cc6Cc(c4)c(c3C#CI)OCCOc6c(c5OCCOc2c1C#CI)C#CI
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6    -2.599     0.372    -3.610
6    -2.971     1.654    -3.211
6    -4.026     1.780    -2.299
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6    -2.639     3.347    -0.312
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6    -0.787     3.592    -1.808
6    -0.879     2.993    -3.059
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6     2.837     2.159    -3.675
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6     2.601    -0.374    -3.610
6     2.973    -1.656    -3.210
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53     1.195     5.155     3.215
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53     8.168    -0.544     1.289
c1cc2COc3ccc4c(c3)[C@@H]3c5c([C@H]4c4c3cccc4)ccc(c5)OCc3cccc(COc4cc5Cc6cc(OCc(c1)c2)ccc6Cc5cc4)c3
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O[C@H]1[C@@H]2OC[C@H]([C@@H]1O)O[C@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@H]1OC[C@@H](O[C@H]3OC[C@@H](O[C@H]4OC[C@@H](O2)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]1O
8     4.259    -3.677     1.683
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6     0.167     5.104     0.744
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6    -4.311     1.309    -1.950
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6     0.920    -4.458     0.663
8     1.796    -5.035     1.633
6    -0.257    -5.403     0.438
8    -1.030    -5.491     1.641
6    -3.531    -2.824     0.909
8    -3.296    -3.633     2.068
6    -4.997    -2.411     0.874
8    -5.341    -1.541     1.954
6    -4.826     1.607     0.555
8    -5.810     1.242     1.536
6    -4.975     3.088     0.247
8    -4.654     3.821     1.424
O1CCOCCOc2ccc3cc2Cc2ccc(OCCOCC1)c(Cc1ccc4c(c1)Cc1cc(C3)c(OCCOCCOCCOCCO4)cc1)c2
8    -6.651    -0.489    -2.746
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6     1.045    -3.003     0.111
6     1.175    -2.670     1.463
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6    -2.515    -2.292     2.426
6    -3.185    -0.996     2.027
6    -4.509    -0.975     1.675
6    -5.133     0.210     1.390
6    -4.419     1.425     1.463
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6    -6.992     2.707    -0.126
8    -7.135     1.367    -0.578
6    -7.860     1.272    -1.771
6    -7.920    -0.071    -2.300
6    -3.083     1.448     1.779
6    -2.345     2.775     1.976
6    -0.969     2.829     1.335
6    -0.845     3.229     0.002
6     0.381     3.389    -0.617
6     1.524     3.129     0.095
6     1.459     2.695     1.427
6     0.204     2.558     2.004
6     2.753     2.471     2.153
6     3.384     1.128     1.817
6     2.715    -0.092     1.991
6     3.295    -1.337     1.800
6     2.541    -2.649     2.091
6     4.620    -1.341     1.390
8     5.193    -2.572     1.190
6     6.595    -2.688     1.362
6     7.308    -2.936     0.051
8     7.232    -1.861    -0.862
6     6.155    -1.977    -1.765
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8     6.257     0.326    -2.409
6     6.328     1.273    -3.457
6     6.075     2.649    -2.925
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6     2.916     3.941    -1.705
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6     5.312    -0.143     1.152
6     4.709     1.073     1.394
6    -2.496     0.224     2.045
c1cc2COc3c4cccc3Cc3cccc(c3)Cc3cc(Cc5c(OCc(c1)c2)c(ccc5)Cc1cccc(c1)Cc1cc(C4)ccc1)ccc3
6    -0.310    -0.801    -4.316
6     0.909    -1.248    -3.909
6     1.206    -1.290    -2.556
6     2.588    -1.783    -2.100
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6     6.683    -1.815     0.787
6     5.645    -2.783     0.833
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6     0.523    -1.631     2.064
6    -0.570    -2.434     1.713
6    -0.424    -3.595     1.002
6     0.852    -3.991     0.649
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6    -4.019     2.418    -0.524
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6    -6.119     2.225     0.643
6    -6.191     0.868     0.350
6    -2.863     3.264    -1.028
6    -1.851     3.706     0.002
6    -2.080     3.716     1.359
6    -1.121     4.196     2.253
6     0.137     4.563     1.734
6     0.416     4.529     0.416
6    -0.576     4.141    -0.454
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6     4.866     1.037    -1.013
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6     4.265     2.916     2.127
6     3.336     3.860     1.707
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O=C1C=C/C(=C/2\c3ccc([nH]3)/C(=C\3/C=CC(=O)C=C3)/c3ccc([nH]3)/C(=C\3/C=CC(=O)C=C3)/c3[nH]c(/C(=C/4\C=CC(=O)C=C4)/c4[nH]c2cc4)cc3)/C=C1
8     7.037    -5.607     0.086
6     6.041    -4.870     0.146
6     4.694    -5.472     0.237
6     3.632    -4.641     0.243
6     3.733    -3.211     0.197
6     2.612    -2.390     0.120
6     1.317    -2.906    -0.288
6     0.973    -3.863    -1.213
6    -0.419    -3.933    -1.280
6    -0.941    -3.032    -0.371
7     0.134    -2.367     0.187
6    -2.307    -2.688    -0.022
6    -3.338    -3.615    -0.041
6    -4.708    -3.170     0.030
6    -5.764    -4.011    -0.052
6    -5.496    -5.437    -0.206
8    -6.430    -6.216    -0.429
6    -4.114    -5.945    -0.123
6    -3.114    -5.030    -0.096
6    -2.564    -1.318     0.432
6    -3.070    -0.886     1.629
6    -3.152     0.511     1.595
6    -2.706     0.932     0.371
7    -2.308    -0.187    -0.336
6    -2.608     2.297    -0.172
6    -3.661     3.192    -0.058
6    -3.510     4.598    -0.354
6    -4.485     5.508    -0.175
6    -5.769     5.056     0.423
8    -6.662     5.875     0.686
6    -5.954     3.620     0.708
6    -4.950     2.776     0.424
6    -1.323     2.685    -0.729
7    -0.156     2.277    -0.105
6     0.928     2.810    -0.768
6     2.282     2.576    -0.290
6     3.239     3.583    -0.287
6     2.900     4.969    -0.481
6     3.796     5.980    -0.334
6     5.176     5.632     0.058
8     5.988     6.528     0.348
6     5.573     4.210     0.119
6     4.624     3.278    -0.048
6     2.584     1.269     0.283
7     2.245     0.069    -0.319
6     2.731    -0.972     0.460
6     3.321    -0.415     1.573
6     3.225     0.963     1.465
6     0.447     3.489    -1.861
6    -0.951     3.417    -1.841
6     5.076    -2.660     0.189
6     6.189    -3.413     0.137
Fc1c(F)c(C#C[C@]2(O)CC[C@@H]3[C@]2(C)CC[C@H]2[C@H]3CCc3c2cccc3)c(c(c1C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1cccc2)F)F
9    -1.533     4.924     0.090
6    -0.815     3.776     0.168
6     0.545     3.809     0.314
9     1.232     4.897     0.517
6     1.288     2.647     0.212
6     2.716     2.652     0.356
6     3.899     2.580     0.472
6     5.354     2.533     0.683
8     5.669     3.358     1.821
6     6.122     3.030    -0.574
6     6.506     1.769    -1.377
6     5.902     0.601    -0.581
6     5.869     1.086     0.879
6     7.273     1.181     1.508
6     4.992     0.138     1.684
6     5.497    -1.306     1.579
6     5.700    -1.771     0.131
6     6.543    -0.772    -0.695
6     6.666    -1.279    -2.126
6     7.484    -2.560    -2.143
6     7.071    -3.550    -1.077
6     6.266    -3.181     0.013
6     5.993    -4.148     0.968
6     6.466    -5.451     0.872
6     7.234    -5.803    -0.222
6     7.532    -4.854    -1.180
6     0.618     1.462    -0.017
6    -0.742     1.431    -0.170
6    -1.492     2.594    -0.080
6    -2.912     2.553    -0.272
6    -4.074     2.460    -0.508
6    -5.517     2.401    -0.859
8    -5.734     3.137    -2.064
6    -6.380     2.910     0.324
6    -6.731     1.660     1.173
6    -6.038     0.502     0.458
6    -5.979     0.932    -1.026
6    -7.358     0.952    -1.690
6    -5.048    -0.001    -1.789
6    -5.456    -1.467    -1.617
6    -5.611    -1.871    -0.147
6    -6.549    -0.919     0.614
6    -6.656    -1.354     2.070
6    -7.278    -2.736     2.182
6    -6.756    -3.724     1.173
6    -6.012    -3.327     0.047
6    -5.620    -4.308    -0.852
6    -5.938    -5.657    -0.676
6    -6.660    -6.026     0.443
6    -7.064    -5.065     1.352
9    -1.573     0.392    -0.069
9     1.390     0.418    -0.332
Oc1c2/C=N/[C@@H]3CCCC[C@H]3/N=C/c3cccc(c3O)/C=N/[C@H]3[C@H](/N=C/c4c(c(/C=N/[C@H]5[C@H](/N=C/c1ccc2)CCCC5)ccc4)O)CCCC3
8    -1.750    -2.619     0.842
6    -2.286    -2.726    -0.387
6    -3.340    -1.865    -0.763
6    -3.827    -0.869     0.210
7    -4.932    -0.260     0.048
6    -5.320     0.695     1.101
6    -6.711     0.314     1.594
6    -7.224     1.306     2.647
6    -7.265     2.702     2.023
6    -5.869     3.094     1.539
6    -5.326     2.108     0.509
7    -3.961     2.486     0.167
6    -3.679     2.797    -1.040
6    -2.325     3.231    -1.401
6    -2.061     3.591    -2.733
6    -0.782     4.000    -3.094
6     0.216     4.080    -2.139
6    -0.016     3.718    -0.813
6    -1.302     3.272    -0.445
8    -1.514     2.904     0.839
6     1.054     3.759     0.189
7     2.185     4.305    -0.026
6     3.163     4.265     1.069
6     4.438     3.570     0.554
7     4.135     2.181     0.227
6     4.480     1.714    -0.901
6     4.264     0.307    -1.266
6     3.629    -0.565    -0.351
6     3.445    -1.919    -0.711
6     2.800    -2.838     0.250
7     2.695    -4.077     0.036
6     2.072    -4.878     1.083
6     0.815    -5.561     0.543
7    -0.192    -4.562     0.190
6    -0.746    -4.605    -0.954
6    -1.816    -3.680    -1.313
6    -2.391    -3.763    -2.593
6    -3.415    -2.889    -2.967
6    -3.872    -1.947    -2.035
6     0.202    -6.467     1.613
6     1.209    -7.505     2.118
6     2.461    -6.843     2.631
6     3.079    -5.928     1.592
6     3.878    -2.356    -1.949
6     4.457    -1.490    -2.849
6     4.663    -0.145    -2.497
8     3.195    -0.143     0.849
6     5.524     3.598     1.619
6     5.841     5.031     2.074
6     4.574     5.715     2.595
6     3.486     5.697     1.532
[SiH3]C#Cc1cc2c3c(c1)c1nc4c(ccc(c4nc1c1c3c(c3c2nc2c(ccc(c2n3)C#C[SiH3])C#C[SiH3])cc(c1)C#C[SiH3])C#C[SiH3])C#C[SiH3]
14    -0.136     7.994    -0.654
6     0.010     6.167    -0.397
6     0.023     4.973    -0.240
6     0.019     3.536    -0.109
6    -1.192     2.842    -0.067
6    -1.215     1.450    -0.019
6     0.006     0.727    -0.008
6     1.227     1.434    -0.012
6     1.222     2.832    -0.056
6     2.495     0.701     0.030
7     3.628     1.388     0.081
6     4.787     0.687     0.110
6     6.029     1.391     0.200
6     7.203     0.667     0.210
6     7.207    -0.729     0.113
6     6.034    -1.445     0.032
6     4.782    -0.739     0.053
7     3.620    -1.429     0.018
6     2.486    -0.732     0.018
6     1.215    -1.450     0.019
6    -0.006    -0.727     0.007
6    -1.227    -1.434     0.011
6    -2.495    -0.701    -0.030
6    -2.486     0.732    -0.019
7    -3.620     1.429    -0.018
6    -4.782     0.739    -0.053
6    -6.034     1.445    -0.032
6    -7.207     0.729    -0.113
6    -7.203    -0.667    -0.210
6    -6.029    -1.391    -0.201
6    -4.787    -0.687    -0.110
7    -3.628    -1.388    -0.081
6    -6.069    -2.834    -0.280
6    -6.192    -4.006    -0.333
14    -6.322    -5.843    -0.218
6    -6.034     2.938     0.079
6    -6.187     4.031     0.257
14    -6.038     5.824     0.722
6    -1.222    -2.832     0.056
6    -0.020    -3.536     0.109
6     1.192    -2.842     0.067
6    -0.023    -4.973     0.240
6    -0.010    -6.167     0.397
14     0.136    -7.994     0.654
6     6.034    -2.938    -0.079
6     6.186    -4.031    -0.257
14     6.038    -5.824    -0.722
6     6.069     2.834     0.280
6     6.192     4.005     0.334
14     6.322     5.843     0.219
O=C1NCCC(=O)NCC(=O)N2CCC[C@H]2C(=O)NCCC(=O)NCC(=O)NCCC(=O)NCC(=O)N2[C@H](C(=O)NCCC(=O)NC1)CCC2
8     1.466    -0.940    -1.110
6     0.863    -2.002    -0.943
7     1.362    -3.187    -1.280
6     2.663    -3.414    -1.875
6     3.612    -4.144    -0.904
6     4.242    -3.142     0.045
8     4.927    -2.202    -0.368
7     4.082    -3.364     1.361
6     4.746    -2.520     2.319
6     4.379    -1.055     2.078
8     3.191    -0.734     1.979
7     5.361    -0.143     2.014
6     6.810    -0.399     2.164
6     7.426     0.991     2.026
6     6.309     1.929     2.474
6     5.075     1.280     1.853
6     4.936     1.707     0.376
8     4.843     2.913     0.104
7     4.962     0.751    -0.547
6     4.990     1.058    -1.980
6     3.574     1.020    -2.579
6     2.729     2.179    -2.148
8     3.004     3.336    -2.534
7     1.688     1.917    -1.353
6     0.873     2.977    -0.763
6    -0.606     2.685    -0.959
8    -1.055     1.561    -0.759
7    -1.378     3.728    -1.270
6    -2.827     3.659    -1.226
6    -3.396     4.016     0.150
6    -4.278     2.913     0.689
8    -4.921     2.149    -0.042
7    -4.352     2.829     2.034
6    -5.217     1.838     2.643
6    -4.808     0.449     2.190
8    -3.616     0.102     2.262
7    -5.746    -0.383     1.732
6    -5.411    -1.770     1.339
6    -4.963    -1.885    -0.101
8    -4.716    -3.013    -0.555
7    -4.901    -0.782    -0.854
6    -4.654    -0.771    -2.293
6    -3.184    -0.591    -2.616
6    -2.278    -1.633    -2.034
8    -2.355    -2.825    -2.365
7    -1.427    -1.186    -1.118
6    -0.529    -2.038    -0.347
6    -6.760    -2.453     1.524
6    -7.742    -1.430     1.018
6    -7.190    -0.124     1.554
C1C[C@H]2CO[C@@H]1O[C@H]1CC[C@H](OC1)O[C@H]1CC[C@H](OC1)O[C@H]1CC[C@H](OC1)O[C@H]1CC[C@@H](O[C@H]3CC[C@@H](O[C@H]4CC[C@@H](O2)OC4)OC3)OC1
6     3.302    -4.103    -1.964
6     1.901    -3.537    -1.919
6     1.056    -4.293    -0.895
6     1.760    -4.311     0.475
8     3.098    -4.860     0.317
6     3.930    -4.115    -0.564
8     4.058    -2.768    -0.144
6     5.103    -2.469     0.820
6     6.388    -2.091     0.072
6     7.303    -1.219     0.939
6     6.503    -0.049     1.494
8     5.527    -0.575     2.366
6     4.500    -1.326     1.685
8     5.910     0.597     0.399
6     5.722     2.006     0.387
6     5.418     2.259    -1.069
6     4.962     3.669    -1.374
6     3.872     4.097    -0.393
8     4.337     3.888     0.917
6     4.554     2.495     1.232
8     2.682     3.366    -0.585
6     1.555     4.082    -1.039
6     0.679     3.132    -1.845
6    -0.465     3.935    -2.429
6    -1.280     4.578    -1.309
8    -0.447     5.331    -0.430
6     0.695     4.631     0.122
8    -1.934     3.505    -0.644
6    -3.093     3.806     0.161
6    -4.360     3.938    -0.686
6    -5.591     3.946     0.233
6    -5.593     2.709     1.125
8    -5.616     1.577     0.282
6    -6.327     0.381     0.674
6    -6.456    -0.368    -0.658
6    -7.017    -1.770    -0.433
6    -6.088    -2.510     0.527
8    -4.805    -2.586    -0.063
6    -4.135    -3.837    -0.090
6    -3.750    -4.119    -1.558
6    -2.344    -3.654    -1.844
6    -1.367    -4.395    -0.931
8    -0.203    -3.610    -0.795
8    -1.927    -4.698     0.324
6    -2.899    -3.756     0.801
8    -6.050    -1.812     1.755
6    -5.528    -0.473     1.678
8    -4.402     2.742     1.907
6    -3.209     2.604     1.107
[NH2+]1Cc2cc3C[NH2+]Cc4cccc(n4)C[NH2+]Cc4cc(C[NH2+]Cc5nc(C1)ccc5)cc(C[NH2+]Cc1nc(C[NH2+]Cc(c2)c3)ccc1)c4
7    -2.107     3.026    -2.076
6    -1.674     2.416    -3.364
6    -0.777     1.190    -3.238
6    -1.326    -0.093    -3.238
6    -0.478    -1.208    -3.273
6    -1.071    -2.600    -3.457
7    -1.408    -3.316    -2.173
6    -1.867    -4.719    -2.470
6    -2.307    -5.396    -1.198
6    -3.258    -6.399    -1.206
6    -3.553    -7.020    -0.025
6    -2.971    -6.574     1.140
6    -2.061    -5.545     1.071
7    -1.718    -4.965    -0.091
6    -1.438    -4.929     2.298
7    -1.273    -3.447     2.100
6    -1.041    -2.741     3.395
6    -0.511    -1.318     3.267
6    -1.404    -0.226     3.265
6    -0.889     1.077     3.301
6    -1.855     2.254     3.442
7    -2.235     2.919     2.143
6    -3.066     4.139     2.428
6    -3.741     4.619     1.165
7    -3.079     4.355     0.030
6    -3.649     4.684    -1.127
6    -2.859     4.285    -2.339
6    -4.875     5.318    -1.209
6    -5.535     5.639    -0.002
6    -4.951     5.282     1.191
6     0.482     1.298     3.302
6     1.370     0.222     3.272
6     2.880     0.436     3.397
7     3.636     0.510     2.113
6     5.100     0.426     2.402
6     5.917     0.696     1.165
7     5.306     0.467    -0.001
6     5.967     0.723    -1.146
6     5.207     0.465    -2.398
7     3.728     0.454    -2.131
6     2.946     0.416    -3.416
6     1.458     0.247    -3.265
6     0.615     1.381    -3.224
6     0.923    -1.049    -3.281
6     7.286     1.161    -1.144
6     7.900     1.380     0.081
6     7.218     1.158     1.261
6     0.893    -1.097     3.277
Oc1c2cccc1Sc1cccc(c1O)Sc1cccc(c1O)Sc1c(c(Sc3c(c(Sc4c(c(S2)ccc4)O)ccc3)O)ccc1)O
8    -2.353    -2.651     1.792
6    -2.112    -2.639     0.465
6    -0.798    -2.329     0.051
6    -0.482    -2.297    -1.301
6    -1.457    -2.583    -2.240
6    -2.759    -2.886    -1.843
6    -3.091    -2.907    -0.495
16    -4.767    -3.242     0.016
6    -5.448    -1.619    -0.289
6    -6.168    -1.390    -1.463
6    -6.668    -0.105    -1.719
6    -6.412     0.938    -0.840
6    -5.678     0.707     0.315
6    -5.240    -0.592     0.633
8    -4.601    -0.893     1.767
16    -5.221     2.056     1.381
6    -3.947     2.804     0.393
6    -4.092     4.145     0.033
6    -3.111     4.782    -0.713
6    -1.983     4.107    -1.118
6    -1.811     2.767    -0.758
6    -2.789     2.122     0.006
8    -2.644     0.828     0.383
16    -0.382     1.869    -1.305
6     0.798     2.329    -0.051
6     2.112     2.639    -0.465
6     3.091     2.907     0.495
16     4.767     3.242    -0.016
6     5.448     1.619     0.289
6     5.240     0.592    -0.633
6     5.678    -0.707    -0.315
16     5.221    -2.056    -1.381
6     3.947    -2.804    -0.393
6     2.789    -2.122    -0.006
6     1.810    -2.767     0.758
16     0.382    -1.869     1.305
6     1.983    -4.107     1.118
6     3.111    -4.782     0.713
6     4.092    -4.145    -0.033
8     2.644    -0.828    -0.383
6     6.412    -0.938     0.839
6     6.668     0.105     1.719
6     6.168     1.390     1.462
8     4.601     0.893    -1.767
6     2.759     2.886     1.844
6     1.457     2.583     2.240
6     0.482     2.297     1.301
8     2.353     2.652    -1.793
Oc1c2cccc1Cc1cccc(c1O)Cc1cccc(c1O)Cc1c(c(Cc3c(c(Cc4c(c(C2)ccc4)O)ccc3)O)ccc1)O
8    -2.706     0.002     2.110
6    -3.932     0.026     1.466
6    -4.556     1.218     1.129
6    -5.785     1.163     0.476
6    -6.397    -0.036     0.132
6    -5.734    -1.216     0.490
6    -4.514    -1.216     1.149
6    -3.835    -2.527     1.535
6    -3.062    -3.235     0.422
6    -3.452    -4.485    -0.027
6    -2.754    -5.198    -1.019
6    -1.673    -4.553    -1.600
6    -1.245    -3.285    -1.191
6    -1.914    -2.670    -0.140
8    -1.382    -1.477     0.308
6    -0.081    -2.603    -1.894
6     1.301    -3.082    -1.476
6     2.016    -3.961    -2.276
6     3.297    -4.403    -1.961
6     3.865    -3.895    -0.803
6     3.197    -3.015     0.040
6     1.904    -2.631    -0.308
8     1.251    -1.787     0.580
6     3.872    -2.515     1.296
6     4.540    -1.156     1.150
6     3.881     0.038     1.424
6     4.501     1.276     1.280
6     3.759     2.581     1.554
6     3.059     3.159     0.334
6     1.853     2.648    -0.146
6     1.240     3.136    -1.291
6    -0.022     2.499    -1.836
6    -1.341     3.098    -1.348
6    -1.964     2.694    -0.171
6    -3.238     3.151     0.184
6    -3.935     2.586     1.399
6    -3.845     4.089    -0.642
6    -3.250     4.565    -1.809
6    -1.996     4.027    -2.135
8    -1.381     1.769     0.669
6     1.856     4.198    -1.961
6     3.054     4.754    -1.528
6     3.630     4.212    -0.371
8     1.195     1.630     0.510
6     5.842     1.300     0.904
6     6.563     0.134     0.661
6     5.876    -1.075     0.770
8     2.587     0.018     1.931
Oc1c2Cc3cc(Cc4cc(Cc5cc(Cc(c2)c2c1CNCO2)c(O)c1c5OCNC1)c(c1c4OCNC1)O)c(c1c3OCNC1)O
8     3.967    -3.067     0.370
6     3.679    -1.859    -0.224
6     2.729    -1.712    -1.232
6     2.014    -2.921    -1.828
6     0.638    -3.147    -1.210
6    -0.503    -2.531    -1.718
6    -1.795    -2.760    -1.227
6    -3.001    -2.071    -1.862
6    -3.215    -0.669    -1.283
6    -2.525     0.443    -1.748
6    -2.740     1.738    -1.269
6    -2.024     2.954    -1.885
6    -0.654     3.165    -1.254
6     0.501     2.577    -1.759
6     1.780     2.773    -1.236
6     2.998     2.095    -1.855
6     3.220     0.699    -1.268
6     2.513    -0.408    -1.704
6     4.212     0.478    -0.294
6     4.438    -0.784     0.250
6     5.459    -0.983     1.338
7     5.716     0.303     2.010
6     6.039     1.285     1.015
8     4.945     1.580     0.115
6     1.881     3.611    -0.115
8     3.055     3.924     0.513
6     0.741     4.188     0.474
6    -0.486     3.984    -0.121
8    -1.637     4.592     0.389
6    -1.325     5.696     1.305
7    -0.408     5.345     2.317
6     0.903     5.033     1.726
6    -3.656     1.892    -0.234
6    -4.378     0.812     0.262
6    -4.171    -0.452    -0.284
8    -4.888    -1.552     0.150
6    -5.987    -1.232     1.029
7    -5.636    -0.284     2.049
6    -5.350     1.028     1.418
8    -3.955     3.108     0.336
6    -1.911    -3.653    -0.153
6    -0.791    -4.239     0.438
6     0.459    -4.002    -0.122
8     1.598    -4.628     0.394
6     1.284    -5.758     1.285
7     0.332    -5.424     2.278
6    -0.967    -5.146     1.640
8    -3.096    -3.997     0.446
O=P1Oc2c3Cc4c(O1)c(C)c1c(c4)Cc4cc5Cc6cc7Cc(c3)c(c2C)OP(=O)Oc7c(c6OP(=O)Oc5c(c4OP(=O)O1)C)C
8    -1.386     2.954    -1.992
15    -1.862     4.091    -1.190
8    -3.057     3.740    -0.217
6    -3.098     2.452     0.375
6    -2.352     2.215     1.516
6    -1.458     3.288     2.122
6    -0.075     3.220     1.521
6     0.247     3.879     0.306
8    -0.718     4.705    -0.277
6     1.501     3.787    -0.302
6     1.754     4.464    -1.636
6     2.457     3.034     0.348
6     2.212     2.350     1.557
6     0.947     2.473     2.095
6     3.270     1.458     2.172
6     3.223     0.077     1.550
6     2.435    -0.918     2.099
6     2.338    -2.184     1.524
6     1.439    -3.240     2.116
6     0.061    -3.196     1.500
6    -0.940    -2.427     2.069
6    -2.209    -2.324     1.528
6    -3.263    -1.446     2.144
6    -3.232    -0.042     1.540
6    -2.450     0.952     2.086
6    -3.951     0.257     0.381
6    -3.921     1.494    -0.230
6    -4.725     1.803    -1.455
8    -4.788    -0.718    -0.184
15    -4.176    -1.816    -1.159
8    -3.080    -1.315    -1.992
8    -3.741    -3.017    -0.211
6    -2.442    -3.063     0.357
6    -1.515    -3.875    -0.243
6    -0.255    -3.904     0.345
8     0.726    -4.738    -0.245
15     1.851    -4.102    -1.189
8     1.352    -3.018    -2.028
8     3.039    -3.688    -0.217
6     3.075    -2.406     0.365
6     3.902    -1.484    -0.231
6     3.941    -0.234     0.399
8     4.805     0.733    -0.146
15     4.230     1.834    -1.134
8     3.177     1.333    -2.020
8     3.743     3.014    -0.198
6     4.715    -1.781    -1.460
6    -1.840    -4.678    -1.451
c1sc2c(c1)c1c(s2)sc2c1c1c(c3c2c2sc4c(c2c2c3sc3c2c2c(s3)scc2)c2c(s4)scc2)sc2c1c1ccsc1s2
6     6.537    -0.795     2.473
16     6.498    -2.501     2.768
6     5.135    -2.678     1.764
6     4.710    -1.491     1.218
6     5.547    -0.426     1.634
6     3.443    -1.634     0.550
6     2.985    -2.916     0.720
16     4.019    -4.005     1.532
16     1.295    -3.107     0.335
6     1.197    -1.390    -0.068
6     2.434    -0.764     0.004
6     2.470     0.595    -0.383
6     1.299     1.323    -0.419
6     0.034     0.702    -0.294
6    -0.027    -0.705    -0.265
6    -1.304    -1.323    -0.422
16    -1.552    -3.030    -0.748
6    -3.225    -2.750    -0.984
6    -3.627    -1.426    -0.782
6    -2.510    -0.595    -0.398
6    -2.432     0.753    -0.010
6    -1.213     1.384    -0.091
16    -1.290     3.100     0.309
6    -2.933     2.925     0.692
6    -3.433     1.665     0.529
6    -4.720     1.505     1.197
6    -5.122     2.727     1.741
16    -3.996     4.025     1.500
16    -6.508     2.580     2.715
6    -6.568     0.881     2.441
6    -5.566     0.474     1.633
6    -5.006    -1.248    -1.178
6    -5.560    -2.472    -1.546
16    -4.471    -3.822    -1.512
16    -7.187    -2.338    -2.050
6    -7.136    -0.612    -1.816
6    -5.922    -0.189    -1.373
16     1.558     3.020    -0.746
6     3.238     2.720    -0.984
6     3.622     1.395    -0.803
6     4.989     1.247    -1.209
6     5.900     0.176    -1.402
6     7.138     0.560    -1.857
16     7.176     2.272    -2.104
6     5.569     2.422    -1.583
16     4.481     3.790    -1.524
O=C1c2cc3O[B-]4(Oc3cc2C(=O)c2c1cc1O[B-]3(Oc1c2)Oc1c(O3)cc2c(c1)cccc2)Oc1c(O4)cc2c(c1)cccc2
8     0.048     2.737     0.427
6     0.006     1.424     0.362
6     1.327     0.716     0.300
6     2.551     1.425     0.333
6     3.702     0.673     0.228
8     5.005     1.136     0.191
5     5.868    -0.139     0.102
8     4.960    -1.325     0.118
6     3.668    -0.799     0.197
6     2.503    -1.516     0.183
6     1.245    -0.773     0.256
6    -0.031    -1.426     0.272
8    -0.088    -2.716     0.339
6    -1.338    -0.659     0.234
6    -1.329     0.806     0.303
6    -2.483     1.580     0.210
6    -3.576     0.940     0.098
8    -4.919     1.352    -0.019
5    -5.856     0.180    -0.005
8    -4.962    -1.117    -0.007
6    -3.675    -0.583     0.080
6    -2.511    -1.348     0.168
8    -6.873     0.093     1.124
6    -8.139     0.068     0.617
6    -8.088     0.096    -0.797
8    -6.774     0.151    -1.243
6    -9.185     0.005    -1.603
6   -10.468    -0.080    -0.926
6   -10.537    -0.075     0.542
6    -9.319    -0.012     1.297
6   -11.855    -0.132     1.151
6   -13.034    -0.194     0.404
6   -12.915    -0.203    -1.041
6   -11.724    -0.160    -1.690
8     6.886    -0.194     1.216
6     8.142    -0.112     0.622
6     8.031    -0.043    -0.812
8     6.709    -0.063    -1.186
6     9.160     0.072    -1.600
6    10.441     0.058    -0.970
6    10.599     0.005     0.467
6     9.373    -0.059     1.257
6    11.868    -0.099     1.021
6    13.005    -0.029     0.296
6    12.902     0.153    -1.123
6    11.685     0.172    -1.703
O=C1c2cc3O[B-]4(Oc3cc2C(=O)c2c1cc1O[B-]3(Oc1c2)Oc1c(O3)cc2c(c1)cccc2)Oc1c(O4)cc2c(c1)cccc2
8    -0.072    -2.708    -0.165
6    -0.006    -1.402    -0.201
6     1.223    -0.824    -0.162
6     2.500    -1.538    -0.110
6     3.688    -0.802    -0.079
8     4.959    -1.303     0.053
5     5.979    -0.085     0.042
8     4.978     1.129    -0.077
6     3.624     0.677    -0.128
6     2.447     1.348    -0.208
6     1.300     0.592    -0.207
6    -0.014     1.408    -0.273
8     0.103     2.720    -0.418
6    -1.272     0.763    -0.287
6    -1.320    -0.587    -0.237
6    -2.447    -1.517    -0.178
6    -3.573    -0.851    -0.135
8    -5.000    -1.187    -0.087
5    -5.823     0.129    -0.129
8    -4.902     1.313    -0.227
6    -3.678     0.516    -0.226
6    -2.574     1.403    -0.329
8    -6.690     0.228     1.147
6    -7.998     0.221     0.763
6    -8.139     0.094    -0.642
8    -6.918     0.062    -1.239
6    -9.362    -0.058    -1.287
6   -10.585    -0.063    -0.505
6   -10.518     0.090     0.948
6    -9.140     0.128     1.496
6   -11.766     0.078     1.731
6   -12.994    -0.051     1.146
6   -13.047    -0.151    -0.326
6   -11.860    -0.132    -1.042
8     6.816    -0.135    -1.135
6     8.084    -0.098    -0.586
6     8.060    -0.046     0.791
8     6.765    -0.070     1.279
6     9.285     0.112     1.501
6    10.571     0.111     0.846
6    10.557     0.020    -0.537
6     9.277    -0.078    -1.328
6    11.784     0.035    -1.205
6    12.960     0.093    -0.436
6    12.967     0.219     1.029
6    11.776     0.185     1.639
O1CCOCCOc2cccc3c2cccc3OCCOCCOCCOCCOc2c3c(c(OCCOCC1)ccc3)ccc2
8    -6.775     0.989    -0.421
6    -7.893     0.072    -0.734
6    -7.266    -1.206    -1.081
8    -6.448    -1.660    -0.049
6    -6.035    -2.999    -0.358
6    -4.978    -3.425     0.609
8    -3.737    -2.937     0.034
6    -2.586    -3.483     0.528
6    -2.512    -4.063     1.707
6    -1.281    -4.532     2.226
6    -0.126    -4.380     1.489
6    -0.180    -3.717     0.211
6    -1.452    -3.404    -0.336
6    -1.532    -3.048    -1.706
6    -0.405    -2.863    -2.409
6     0.890    -2.959    -1.845
6     0.941    -3.409    -0.568
8     2.175    -3.503     0.045
6     3.238    -4.032    -0.736
6     4.425    -4.323     0.111
8     5.270    -3.216     0.346
6     6.115    -2.913    -0.819
6     7.208    -2.091    -0.335
8     6.723    -0.857     0.016
6     7.793    -0.062     0.416
6     7.201     1.251     0.980
8     6.507     1.905    -0.057
6     6.040     3.203     0.316
6     4.925     3.586    -0.552
8     3.722     2.994    -0.031
6     2.601     3.502    -0.473
6     1.516     3.358     0.440
6     0.207     3.650    -0.117
6    -0.942     3.301     0.644
8    -2.148     3.400     0.041
6    -3.209     3.864     0.938
6    -4.352     4.222     0.074
8    -5.249     3.151    -0.136
6    -6.112     3.015     0.544
6    -7.340     2.228     0.083
6    -0.801     2.838     1.922
6     0.429     2.677     2.500
6     1.593     2.917     1.761
6     0.104     4.331    -1.368
6     1.251     4.493    -2.079
6     2.471     4.047    -1.698
C1=CC2=CC=C3C4=C(C=CC(=C1)[C+]24)N[Si-2]12(O3)(NC3=C4C(=CC=C5[C+]4C(=CC=C5)C=C3)O2)NC2=C3C(=CC=C4[C+]3C(=CC=C4)C=C2)O1
6     2.745     5.940     0.090
6     1.615     5.677     0.828
6     0.950     4.447     0.716
6    -0.261     4.169     1.396
6    -0.914     2.996     1.227
6    -0.387     1.981     0.383
6     0.820     2.201    -0.310
6     1.281     1.259    -1.310
6     2.407     1.674    -2.119
6     3.038     2.828    -1.907
6     2.613     3.777    -0.936
6     3.224     5.012    -0.796
6     1.468     3.458    -0.156
7     0.674     0.092    -1.484
14    -0.388    -0.714    -0.122
8    -1.078     0.880     0.262
7     0.231    -2.411    -0.440
6     1.573    -2.728    -0.460
6     2.520    -1.897     0.243
6     2.108    -0.784     1.006
6     3.027    -0.056     1.767
6     4.354    -0.404     1.786
6     4.829    -1.490     1.045
6     3.910    -2.248     0.270
6     4.372    -3.386    -0.463
6     5.748    -3.684    -0.458
6     6.633    -2.939     0.280
6     6.206    -1.866     1.051
6     3.422    -4.165    -1.136
6     2.089    -3.858    -1.126
8     0.827    -0.395     1.054
7    -1.571    -1.361     1.251
6    -2.886    -1.214     1.234
6    -3.587    -0.840     0.009
6    -2.925    -0.738    -1.217
6    -3.652    -0.480    -2.420
6    -4.983    -0.273    -2.389
6    -5.701    -0.363    -1.181
6    -5.004    -0.676     0.023
6    -5.738    -0.872     1.218
6    -7.124    -0.707     1.202
6    -7.780    -0.346     0.046
6    -7.095    -0.183    -1.131
6    -5.031    -1.258     2.397
6    -3.697    -1.439     2.410
8    -1.629    -0.907    -1.350
CN1c2cccc(n2)Nc2ncnc(c2)N(C)c2cccc(n2)Nc2cc(N(c3nc(Nc4cc1ncn4)ccc3)C)ncn2
6     5.902     0.754     0.900
7     4.651     1.161     0.245
6     3.877     0.151    -0.378
6     3.190     0.388    -1.565
6     2.490    -0.666    -2.118
6     2.482    -1.899    -1.502
6     3.215    -2.044    -0.328
7     3.900    -1.035     0.223
7     3.348    -3.283     0.341
6     2.318    -4.188     0.455
7     2.677    -5.444     0.850
6     1.654    -6.289     1.004
7     0.361    -6.090     0.803
6     0.017    -4.840     0.417
6     0.987    -3.852     0.243
7    -1.320    -4.606     0.245
6    -2.297    -5.485     0.899
6    -1.807    -3.432    -0.378
6    -1.259    -2.954    -1.565
6    -1.822    -1.820    -2.117
6    -2.887    -1.198    -1.501
6    -3.378    -1.761    -0.328
7    -2.847    -2.859     0.223
7    -4.518    -1.257     0.341
6    -4.787     0.087     0.455
6    -3.831     1.071     0.242
6    -4.202     2.405     0.417
7    -3.331     3.445     0.245
6    -2.069     3.280    -0.379
7    -1.053     3.893     0.222
6     0.164     3.804    -0.329
7     1.170     4.538     0.341
6     2.469     4.099     0.455
6     2.844     2.780     0.243
6     4.185     2.434     0.418
7     5.095     3.358     0.804
6     4.620     4.577     1.005
7     3.377     5.039     0.851
6     0.405     3.098    -1.502
6    -0.666     2.488    -2.118
6    -1.930     2.568    -1.565
6    -3.604     4.732     0.900
7    -5.457     2.733     0.803
6    -6.276     1.712     1.005
7    -6.055     0.404     0.851
c1cc2c(s1)c1c3c4c2c2ccccc2c2c4c4c5c3c(c3c1scc3)c1ccccc1c5c1c(c4c3c2ccs3)scc1
6    -4.953     3.219    -0.759
6    -3.702     3.584    -0.376
6    -2.823     2.460    -0.128
6    -3.482     1.246    -0.356
16    -5.134     1.501    -0.817
6    -2.829    -0.010    -0.239
6    -1.436     0.004    -0.008
6    -0.732     1.245     0.128
6    -1.433     2.460     0.224
6    -0.720     3.620     0.733
6    -1.376     4.708     1.363
6    -0.676     5.722     1.964
6     0.716     5.693     1.988
6     1.394     4.654     1.387
6     0.700     3.613     0.733
6     1.403     2.466     0.191
6     0.707     1.250     0.115
6     1.428     0.014    -0.008
6     0.725    -1.217     0.176
6    -0.718    -1.236     0.166
6    -1.403    -2.463     0.238
6    -2.776    -2.486    -0.177
6    -3.450    -1.277    -0.412
16    -5.055    -1.553    -1.001
6    -4.830    -3.276    -0.987
6    -3.613    -3.617    -0.524
6    -0.683    -3.623     0.735
6    -1.346    -4.758     1.267
6    -0.643    -5.782     1.856
6     0.739    -5.713     1.976
6     1.413    -4.628     1.467
6     0.729    -3.582     0.811
6     1.431    -2.422     0.311
6     2.812    -2.438    -0.063
6     3.471    -1.239    -0.347
6     2.823     0.020    -0.243
6     3.453     1.283    -0.430
6     2.779     2.491    -0.211
6     3.602     3.626    -0.552
6     4.849     3.281    -0.990
16     5.072     1.559    -0.979
16     5.087    -1.529    -0.903
6     4.883    -3.252    -0.802
6     3.652    -3.581    -0.340
O=C1Nc2cccc(c2)C[N@@]2CCOCCOCC[N@](Cc3cc(NC(=O)c4cc1ccc4)ccc3)CCOCCOCC2
8     5.720    -1.556    -0.536
6     4.722    -0.924    -0.205
7     3.478    -1.473    -0.070
6     3.077    -2.794    -0.370
6     3.939    -3.758    -0.891
6     3.452    -5.026    -1.167
6     2.132    -5.356    -0.928
6     1.255    -4.394    -0.418
6     1.732    -3.123    -0.143
6    -0.197    -4.788    -0.271
7    -1.029    -3.838     0.462
6    -0.771    -4.007     1.903
6    -0.885    -2.749     2.717
8    -2.211    -2.240     2.654
6    -2.382    -1.105     3.488
6    -3.729    -0.510     3.245
8    -3.718     0.123     1.975
6    -4.899     0.876     1.749
6    -4.926     1.283     0.301
7    -3.683     1.926    -0.176
6    -3.356     3.091     0.682
6    -2.122     3.830     0.230
6    -0.868     3.259     0.411
6     0.293     3.926    -0.003
7     1.517     3.260     0.191
6     2.777     3.747    -0.030
8     3.010     4.900    -0.380
6     3.879     2.760     0.192
6     3.725     1.405    -0.074
6     4.806     0.545     0.089
6     6.041     1.060     0.493
6     6.214     2.420     0.766
6     5.116     3.254     0.604
6     0.184     5.193    -0.584
6    -1.072     5.755    -0.749
6    -2.223     5.092    -0.348
6    -3.868     2.378    -1.572
6    -4.387     1.308    -2.505
8    -3.561     0.159    -2.424
6    -4.211    -0.983    -2.970
6    -3.355    -2.189    -2.826
8    -3.064    -2.448    -1.457
6    -2.874    -3.822    -1.241
6    -2.455    -4.093     0.173
O=C1NC(=O)c2cccc(c2)C(=O)NC(=O)c2cccc(c2)C(=O)NC(=O)c2cc(C(=O)NC(=O)c3cc1ccc3)ccc2
8    -0.561    -4.413     0.359
6     0.342    -3.639     0.569
7     0.354    -2.837     1.724
6    -0.793    -2.768     2.568
8    -0.658    -2.742     3.760
6    -2.114    -2.600     1.927
6    -3.226    -3.052     2.617
6    -4.490    -2.720     2.181
6    -4.661    -1.911     1.076
6    -3.552    -1.466     0.366
6    -2.278    -1.833     0.782
6    -3.728    -0.442    -0.694
8    -4.486     0.490    -0.566
7    -2.908    -0.571    -1.827
6    -2.727     0.507    -2.727
8    -2.648     0.302    -3.906
6    -2.519     1.866    -2.169
6    -2.901     2.947    -2.957
6    -2.565     4.232    -2.590
6    -1.805     4.447    -1.460
6    -1.440     3.376    -0.645
6    -1.809     2.085    -0.996
6    -0.552     3.659     0.515
8     0.240     4.567     0.504
7    -0.630     2.798     1.625
6     0.441     2.877     2.571
8     0.206     3.032     3.737
6     1.810     2.683     2.034
6     2.051     1.836     0.961
6     3.356     1.556     0.584
6     3.676     0.506    -0.422
8     4.574    -0.290    -0.231
7     2.894     0.391    -1.570
6     3.179    -0.776    -2.392
8     3.626    -0.639    -3.489
6     2.827    -2.083    -1.809
6     1.841    -2.208    -0.843
6     1.464    -3.461    -0.401
6     2.102    -4.589    -0.891
6     3.105    -4.463    -1.825
6     3.462    -3.216    -2.300
6     4.408     2.160     1.243
6     4.170     3.052     2.273
6     2.875     3.286     2.687
O=C1CCOC(=O)CN(C)C(=O)[C@@H]2CSSC[C@H](N(C(=O)[C@@H](N1)C)C)C(=O)N(C)CC(=O)OCCC(=O)N[C@H](C(=O)N2C)C
8     3.882     2.356     0.100
6     4.088     2.276    -1.080
6     5.384     1.540    -1.586
6     5.792     0.482    -0.576
8     4.869    -0.598    -0.758
6     5.004    -1.651     0.037
8     5.812    -1.696     0.923
6     4.073    -2.777    -0.346
7     2.652    -2.296    -0.398
6     2.238    -1.505    -1.554
6     1.854    -2.668     0.609
8     2.186    -3.341     1.572
6     0.353    -2.171     0.523
6    -0.314    -2.316     1.863
16     0.437    -1.307     3.152
16    -0.641     0.410     3.207
6     0.337     1.610     2.255
6    -0.288     1.920     0.928
7     0.484     2.943     0.200
6     1.227     2.558    -0.877
8     1.090     1.426    -1.349
6     2.133     3.547    -1.574
7     3.342     2.833    -2.025
6     1.452     4.198    -2.767
6     0.689     4.253     0.844
6    -1.706     2.453     1.155
8    -2.028     2.930     2.243
7    -2.596     2.354     0.144
6    -2.241     1.947    -1.205
6    -3.977     2.862     0.305
6    -4.921     1.799    -0.214
8    -5.821     2.022    -1.008
8    -4.719     0.592     0.294
6    -5.727    -0.421     0.103
6    -5.500    -1.277    -1.117
6    -4.141    -2.053    -1.007
8    -3.801    -2.477     0.073
7    -3.486    -2.265    -2.135
6    -2.264    -3.070    -2.065
6    -1.236    -2.275    -1.272
8    -1.179    -1.053    -1.386
7    -0.359    -2.961    -0.492
6    -0.389    -4.400    -0.344
6    -1.804    -3.388    -3.464
C[C@@H]1C/C=C/O[C@@]2(C)Oc3c(C2=O)c2c(O)cc(c(c2c(c3C)O)O)NC(=O)/C(=C\C=C\[C@@H]([C@@H]([C@H]([C@H]([C@H](C1)C)O)C)O)C)/C
6     0.801    -1.384    -1.305
6     1.030    -2.737    -0.611
6     2.295    -3.450    -1.156
6     3.456    -3.031    -0.329
6     4.438    -2.229    -0.685
8     5.468    -1.889     0.189
6     5.354    -0.578     0.709
6     6.524    -0.291     1.601
8     5.318     0.371    -0.388
6     4.098     0.955    -0.387
6     3.280     0.589     0.691
6     4.006    -0.368     1.435
8     3.742    -1.000     2.466
6     1.924     1.075     0.755
6     1.022     0.728     1.788
8     1.383    -0.056     2.831
6    -0.310     1.137     1.752
6    -0.748     1.952     0.671
6     0.108     2.313    -0.351
6     1.473     1.910    -0.294
6     2.418     2.272    -1.356
6     3.716     1.804    -1.399
6     4.618     2.167    -2.553
8     2.032     3.083    -2.346
8    -0.313     2.984    -1.453
7    -2.133     2.318     0.674
6    -2.713     3.413     0.176
8    -2.103     4.319    -0.430
6    -4.169     3.584     0.423
6    -5.059     2.571     0.401
6    -4.848     1.166     0.125
6    -5.785     0.256     0.379
6    -5.653    -1.258     0.360
6    -4.329    -1.734    -0.196
6    -4.083    -3.249     0.040
6    -2.755    -3.745    -0.551
6    -1.512    -2.949    -0.117
6    -0.231    -3.620    -0.658
6    -1.440    -2.798     1.422
8    -2.788    -3.667    -1.984
6    -5.233    -4.116    -0.459
8    -4.286    -1.402    -1.593
6    -5.889    -1.713     1.831
6    -4.579     4.999     0.666
C[C@@H]1C/C=C/O[C@@]2(C)Oc3c(C2=O)c2C(=O)C=C(C(=O)c2c(c3C)O)NC(=O)/C(=C\C=C\[C@@H]([C@@H]([C@H]([C@H]([C@H](C1)C)O)C)O)C)/C
6    -2.444     2.563     2.204
6    -2.829     3.257     0.889
6    -4.271     2.921     0.544
6    -4.505     1.476     0.257
6    -5.422     0.792     0.921
8    -5.759    -0.538     0.804
6    -4.774    -1.478     0.538
6    -5.341    -2.846     0.837
8    -4.434    -1.450    -0.888
6    -3.065    -1.423    -0.995
6    -2.399    -1.254     0.236
6    -3.435    -1.250     1.252
8    -3.387    -1.167     2.463
6    -0.996    -1.217     0.231
6    -0.203    -0.976     1.464
8    -0.713    -0.500     2.470
6     1.218    -1.297     1.435
6     1.856    -1.552     0.280
6     1.110    -1.531    -1.009
8     1.759    -1.674    -2.066
6    -0.325    -1.384    -0.998
6    -1.073    -1.517    -2.197
6    -2.456    -1.537    -2.218
6    -3.263    -1.738    -3.469
8    -0.424    -1.658    -3.381
7     3.213    -1.805     0.133
6     4.111    -2.067     1.126
8     3.763    -2.252     2.292
6     5.551    -2.157     0.705
6     6.197    -1.113     0.220
6     5.684     0.219    -0.075
6     4.788     0.884     0.622
6     4.176     2.201     0.249
6     2.789     1.982    -0.346
6     2.080     3.244    -0.825
6     0.565     3.042    -1.096
6    -0.340     3.316     0.099
6    -1.794     2.934    -0.187
6    -0.216     4.792     0.516
8     0.393     1.702    -1.595
6     2.762     3.825    -2.069
8     2.954     1.041    -1.420
6     4.126     3.130     1.457
6     6.184    -3.481     1.005
Brc1c2OCOc3c4Cc2cc2c1OCOc1c(C2)cc2c(c1Br)OCOc1c(C2)cc2Cc(c4)c(c3Br)OCOc2c1Br
35    -3.606     2.987    -1.588
6    -3.001     2.528     0.137
6    -3.537     1.426     0.767
8    -4.639     0.798     0.204
6    -4.405    -0.360    -0.567
8    -4.483    -1.543     0.196
6    -3.292    -1.975     0.757
6    -2.828    -1.437     1.955
6    -3.575    -0.281     2.601
6    -3.027     1.000     1.996
6    -1.987     1.733     2.561
6    -1.469     2.876     1.970
6    -1.989     3.266     0.733
8    -1.570     4.434     0.122
6    -0.403     4.353    -0.660
8     0.767     4.625     0.093
6     1.386     3.547     0.703
6     0.972     3.094     1.950
6    -0.305     3.665     2.558
6     1.691     2.067     2.547
6     2.823     1.520     1.976
6     3.224     1.993     0.730
6     2.485     2.976     0.089
35     2.966     3.497    -1.653
8     4.414     1.588     0.154
6     4.407     0.384    -0.588
8     4.719    -0.727     0.218
6     3.641    -1.374     0.794
6     3.097    -0.925     1.994
6     3.607     0.383     2.616
6     2.043    -1.644     2.539
6     1.523    -2.786     1.934
6     0.329    -3.544     2.484
6    -0.931    -2.965     1.875
6    -1.650    -1.946     2.481
6    -1.395    -3.465     0.660
6    -2.587    -2.983     0.124
35    -3.263    -3.723    -1.473
8    -0.753    -4.506     0.013
6     0.439    -4.174    -0.697
8     1.603    -4.332     0.090
6     2.071    -3.196     0.726
6     3.119    -2.491     0.165
35     3.819    -3.018    -1.503
Oc1ccc2cc1Cc1ccc(c(c1)Cc1ccc3c(Cc4cc(C2)c(OCCOCCOCCOCCO3)cc4)c1)O
8     3.637     2.616     2.727
6     2.661     2.769     1.759
6     1.333     2.971     2.115
6     0.364     3.095     1.123
6     0.702     3.005    -0.223
6     2.045     2.824    -0.527
6     3.051     2.729     0.438
6     4.525     2.668     0.090
6     5.128     1.276     0.196
6     6.418     1.096     0.711
6     7.039    -0.137     0.668
6     6.376    -1.233     0.119
6     5.068    -1.106    -0.377
6     4.486     0.157    -0.322
6     4.381    -2.261    -1.089
6     2.890    -2.358    -0.761
6     2.477    -2.863     0.469
6     1.135    -3.073     0.751
6     0.173    -2.746    -0.187
6     0.516    -2.169    -1.412
6    -0.583    -1.794    -2.389
6    -1.310    -0.528    -1.966
6    -0.607     0.638    -1.667
6    -1.214     1.859    -1.407
6    -0.390     3.138    -1.278
6    -2.603     1.892    -1.395
8    -3.168     3.128    -1.175
6    -4.566     3.310    -1.095
6    -5.085     3.205     0.286
8    -5.201     1.880     0.786
6    -6.449     1.276     0.494
6    -6.633     0.041     1.360
8    -5.876    -1.033     0.837
6    -5.977    -2.168     1.671
6    -5.181    -3.299     1.099
8    -3.799    -3.054     1.284
6    -2.996    -4.173     0.922
6    -1.548    -3.831     1.084
8    -1.170    -2.969     0.012
6    -3.351     0.744    -1.644
6    -2.702    -0.448    -1.957
6     1.880    -2.000    -1.657
8     6.980    -2.451     0.028
O=C1NCCOc2ccc(cc2)OCCOCCOCCOCCOc2ccc(OCCNC(=O)c3cc1ccc3)cc2
8     6.686    -3.405     0.215
6     6.009    -2.392     0.315
7     4.748    -2.443     0.788
6     4.190    -3.708     1.215
6     2.708    -3.602     1.470
8     2.070    -3.424     0.191
6     0.684    -3.391     0.213
6     0.047    -3.596    -0.997
6    -1.338    -3.616    -1.069
6    -2.075    -3.427     0.078
6    -1.450    -3.201     1.292
6    -0.059    -3.185     1.352
8    -3.465    -3.412     0.118
6    -4.157    -3.772    -1.076
6    -5.625    -3.833    -0.769
8    -6.150    -2.538    -0.664
6    -7.546    -2.542    -0.369
6    -8.170    -1.265    -0.762
8    -7.742    -0.178     0.046
6    -8.264     1.033    -0.458
6    -7.887     2.171     0.394
8    -6.468     2.304     0.410
6    -6.064     3.572     0.893
6    -4.570     3.538     1.143
8    -3.923     3.367    -0.107
6    -2.532     3.358    -0.073
6    -1.899     3.137    -1.280
6    -0.520     3.108    -1.343
6     0.228     3.309    -0.180
8     1.598     3.306    -0.343
6     2.344     3.806     0.769
6     3.774     3.987     0.314
7     4.438     2.706     0.121
6     5.738     2.670    -0.221
8     6.353     3.713    -0.426
6     6.397     1.336    -0.373
6     5.831     0.134     0.032
6     6.540    -1.059    -0.121
6     7.808    -1.033    -0.706
6     8.380     0.152    -1.152
6     7.672     1.326    -0.945
6    -0.400     3.505     1.013
6    -1.799     3.530     1.083
Fc1c(F)c(F)c2c(c1F)c1nc3n4[BH-]5n1c2nc1-c2c(-c([n+]51)nc4c1c3c(F)c(F)c(c1F)F)c(F)c(c(c2F)F)F
9    -4.923     4.504     0.943
6    -3.728     3.976     0.601
6    -2.645     4.726     0.730
9    -2.721     5.974     1.267
6    -1.404     4.267     0.322
9    -0.312     5.054     0.479
6    -1.282     3.046    -0.263
6    -2.444     2.243    -0.361
6    -3.694     2.735     0.065
9    -4.797     2.021    -0.072
6    -2.052     0.950    -0.907
7    -2.653    -0.233    -0.858
6    -1.868    -1.301    -1.018
7    -0.563    -1.214    -1.371
5     0.046     0.042    -1.877
7    -0.749     1.124    -1.271
6    -0.193     2.250    -0.795
7     1.138     2.412    -0.641
6     1.899     1.320    -0.792
6     3.237     1.007    -0.343
6     3.300    -0.419    -0.261
6     2.074    -0.944    -0.748
7     1.353     0.122    -1.166
7     1.518    -2.172    -0.654
6     0.194    -2.268    -0.900
6    -0.752    -3.227    -0.433
6    -2.046    -2.653    -0.488
6    -3.133    -3.316     0.037
9    -4.357    -2.802    -0.045
6    -2.939    -4.537     0.619
9    -3.985    -5.199     1.118
6    -1.691    -5.125     0.663
6    -0.590    -4.479     0.160
9     0.607    -5.073     0.204
9    -1.570    -6.333     1.230
6     4.455    -1.007     0.261
9     4.533    -2.334     0.404
6     5.528    -0.221     0.603
6     5.466     1.144     0.471
6     4.307     1.755     0.008
9     4.281     3.086    -0.133
9     6.537     1.871     0.764
9     6.652    -0.773     1.055
c1cc2nc(c1)Nc1ncnc(c1)Nc1cccc(n1)Nc1cc(Nc3nc(Nc4cc(N2)ncn4)ccc3)ncn1
6    -2.221    -1.445     2.049
6    -1.893    -2.562     1.372
6    -2.541    -2.847     0.178
7    -3.507    -2.033    -0.304
6    -3.801    -0.957     0.327
6    -3.216    -0.528     1.508
7    -4.833    -0.153    -0.245
6    -4.716     1.167    -0.396
7    -5.899     1.869    -0.782
6    -5.739     3.125    -0.989
7    -4.615     3.882    -0.902
6    -3.541     3.244    -0.549
6    -3.520     1.877    -0.288
7    -2.359     4.048    -0.521
6    -1.195     3.624     0.178
6    -1.273     2.920     1.372
6    -0.142     2.645     2.049
6     1.150     3.049     1.508
6     1.072     3.770     0.327
7    -0.008     4.053    -0.304
7     2.284     4.262    -0.245
6     3.368     3.500    -0.396
6     3.386     2.110    -0.289
6     4.580     1.444    -0.549
7     4.685     0.019    -0.521
6     3.736    -0.777     0.178
7     3.515    -2.020    -0.304
6     2.729    -2.813     0.327
7     2.549    -4.108    -0.245
6     1.347    -4.667    -0.396
6     0.135    -3.987    -0.288
6    -1.039    -4.689    -0.549
7    -2.327    -4.066    -0.521
7    -1.055    -5.938    -0.902
6     0.163    -6.532    -0.989
7     1.331    -6.043    -0.782
6     2.066    -2.521     1.508
6     2.362    -1.200     2.049
6     3.166    -0.358     1.372
7     5.670     2.056    -0.902
6     5.576     3.407    -0.989
7     4.568     4.174    -0.782
c1cc2ccc1Nc1ccc(cc1)Oc1nnc(nn1)Oc1ccc(Nc3ccc(Oc4nnc(O2)nn4)cc3)cc1
6    -1.219     3.725     1.262
6    -2.394     3.027     1.075
6    -3.268     3.463     0.098
6    -3.002     4.560    -0.686
6    -1.807     5.238    -0.516
6    -0.924     4.826     0.466
7     0.335     5.499     0.662
6     1.504     4.733     0.357
6     1.469     3.873    -0.736
6     2.543     3.057    -1.029
6     3.650     3.102    -0.214
6     3.718     3.953     0.863
6     2.642     4.774     1.154
8     4.786     2.316    -0.495
6     4.667     0.986    -0.364
7     3.544     0.472     0.116
7     3.470    -0.850     0.156
6     4.531    -1.515    -0.286
7     5.716    -0.995    -0.609
7     5.786     0.320    -0.652
8     4.503    -2.852    -0.327
6     3.269    -3.476    -0.059
6     2.312    -3.537    -1.051
6     1.156    -4.245    -0.806
6     0.939    -4.845     0.427
7    -0.308    -5.510     0.660
6    -1.490    -4.716     0.446
6    -1.655    -3.549     1.170
6    -2.747    -2.728     0.941
6    -3.647    -3.095    -0.044
8    -4.795    -2.324    -0.291
6    -4.681    -0.992    -0.351
7    -3.520    -0.445    -0.699
7    -3.451     0.874    -0.653
6    -4.548     1.510    -0.256
8    -4.520     2.843    -0.074
7    -5.767     0.975    -0.148
7    -5.834    -0.337    -0.194
6    -3.504    -4.251    -0.767
6    -2.418    -5.074    -0.520
6     1.891    -4.727     1.428
6     3.081    -4.061     1.169
c1cc2ccc1Cc1ccc(cc1)Cc1ccc(cc1)Cc1ccc(Cc3ccc(Cc4ccc(C2)cc4)cc3)cc1
6     4.298    -2.733     1.044
6     4.914    -1.504     1.167
6     5.269    -0.757     0.061
6     4.957    -1.280    -1.198
6     4.330    -2.478    -1.322
6     3.986    -3.239    -0.225
6     3.361    -4.608    -0.356
6     1.879    -4.690    -0.139
6     1.052    -4.409    -1.227
6    -0.345    -4.573    -1.159
6    -0.951    -4.997    -0.004
6    -0.127    -5.206     1.158
6     1.324    -5.102     1.007
6    -2.421    -5.215     0.113
6    -3.284    -4.000     0.077
6    -3.350    -3.214     1.256
6    -4.192    -2.073     1.283
6    -4.935    -1.722     0.184
6    -4.801    -2.492    -0.972
6    -3.957    -3.569    -1.049
6    -5.889    -0.558     0.236
6    -5.198     0.795     0.065
6    -4.900     1.283    -1.145
6    -4.309     2.494    -1.270
6    -4.024     3.301    -0.182
6    -3.398     4.656    -0.389
6    -1.913     4.652    -0.244
6    -1.312     4.897     0.998
6     0.063     5.011     1.145
6     0.899     4.933     0.043
6     2.372     5.180     0.149
6     3.242     3.963     0.132
6     3.515     3.268     1.306
6     4.365     2.197     1.336
6     5.004     1.744     0.167
6     5.952     0.573     0.200
6     4.730     2.408    -0.993
6     3.852     3.486    -1.045
6     0.327     4.647    -1.191
6    -1.051     4.485    -1.320
6    -4.382     2.849     1.070
6    -4.948     1.599     1.234
c1cc2c3cccc4c3c3c5c2c(c1)c1cccc2c1c5c1c5c3c3c4cccc3c3c5c(c4c1c2ccc4)ccc3
6     3.713     4.305    -0.087
6     4.149     2.995    -0.007
6     3.259     1.914     0.041
6     3.748     0.532     0.088
6     5.110     0.238     0.132
6     5.600    -1.061     0.098
6     4.673    -2.090    -0.011
6     3.290    -1.860    -0.024
6     2.810    -0.535     0.049
6     1.390    -0.267     0.077
6     0.923     1.070     0.063
6     1.867     2.160     0.012
6     1.411     3.499    -0.068
6     2.342     4.534    -0.124
6    -0.029     3.776    -0.072
6    -0.518     5.076    -0.158
6    -1.878     5.373    -0.123
6    -2.756     4.312    -0.002
6    -2.329     2.980     0.048
6    -0.942     2.698     0.025
6    -0.468     1.332     0.082
6    -1.393     0.262     0.125
6    -0.927    -1.076     0.145
6     0.467    -1.340     0.112
6     0.944    -2.698     0.054
6     2.331    -2.970    -0.083
6     2.746    -4.287    -0.272
6     1.860    -5.364    -0.265
6     0.519    -5.085    -0.071
6     0.032    -3.778     0.062
6    -1.410    -3.511     0.105
6    -1.870    -2.169     0.133
6    -3.267    -1.921     0.064
6    -3.753    -0.528     0.062
6    -2.814     0.531     0.105
6    -3.287     1.869     0.065
6    -4.654     2.102    -0.045
6    -5.587     1.079    -0.112
6    -5.116    -0.229    -0.031
6    -4.142    -3.003    -0.067
6    -3.705    -4.324    -0.123
6    -2.337    -4.545    -0.004
c1cc2c3cccc4c3c3c5c2c(c1)c1cccc2c1c5c1c5c3c3c4cccc3c3c5c(c4c1c2ccc4)ccc3
6    -2.894     4.823    -0.011
6    -1.513     4.860    -0.008
6    -0.759     3.693     0.084
6     0.689     3.726     0.201
6     1.434     4.865     0.438
6     2.831     4.861     0.465
6     3.490     3.672     0.188
6     2.806     2.498    -0.000
6     1.385     2.488     0.068
6     0.696     1.243     0.038
6    -0.725     1.226     0.066
6    -1.453     2.471     0.045
6    -2.888     2.430     0.009
6    -3.585     3.636    -0.005
6    -3.575     1.151    -0.073
6    -4.946     1.125    -0.189
6    -5.639    -0.063    -0.303
6    -4.948    -1.223    -0.238
6    -3.544    -1.253    -0.104
6    -2.850    -0.029    -0.027
6    -1.410    -0.016     0.063
6    -0.657    -1.239     0.095
6     0.714    -1.224     0.077
6     1.413     0.020     0.047
6     2.852     0.003    -0.076
6     3.529     1.257    -0.226
6     4.847     1.274    -0.614
6     5.552     0.086    -0.810
6     4.935    -1.099    -0.560
6     3.581    -1.181    -0.164
6     2.895    -2.426     0.104
6     1.473    -2.449     0.152
6     0.774    -3.668     0.256
6    -0.688    -3.693     0.128
6    -1.409    -2.473     0.086
6    -2.801    -2.495    -0.055
6    -3.427    -3.757    -0.176
6    -2.725    -4.929    -0.157
6    -1.368    -4.875     0.016
6     1.493    -4.851     0.440
6     2.850    -4.821     0.438
6     3.566    -3.648     0.292
c1cc2Cc3cccc(c3)Cc3cccc(c3)Cc3cccc(Cc4cc(Cc5cc(Cc(c1)c2)ccc5)ccc4)c3
6    -3.946    -0.539     1.748
6    -4.146     0.632     1.049
6    -4.405     0.659    -0.320
6    -4.645     1.980    -1.047
6    -3.906     3.162    -0.455
6    -4.448     3.899     0.602
6    -3.793     4.996     1.159
6    -2.584     5.374     0.577
6    -2.009     4.669    -0.458
6    -2.667     3.542    -0.963
6    -0.668     5.071    -1.038
6     0.516     4.395    -0.351
6     0.479     4.151     1.023
6     1.506     3.480     1.681
6     2.590     3.074     0.925
6     2.685     3.318    -0.444
6     1.630     3.984    -1.062
6     3.901     2.877    -1.253
6     4.692     1.751    -0.630
6     5.692     2.008     0.292
6     6.440     1.003     0.904
6     6.152    -0.315     0.527
6     5.168    -0.624    -0.391
6     4.902    -2.065    -0.808
6     3.688    -2.704    -0.154
6     2.741    -3.402    -0.889
6     1.607    -3.962    -0.304
6     0.603    -4.724    -1.158
6    -0.812    -4.797    -0.600
6    -1.809    -3.944    -1.046
6    -3.133    -4.042    -0.577
6    -4.200    -3.101    -1.079
6    -4.210    -1.767    -0.333
6    -3.977    -1.727     1.027
6    -4.440    -0.563    -0.999
6    -3.402    -5.010     0.383
6    -2.421    -5.850     0.908
6    -1.136    -5.742     0.372
6     1.451    -3.809     1.063
6     2.390    -3.153     1.854
6     3.494    -2.599     1.219
6     4.428     0.414    -0.952
O=C1CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H]2N(C(=O)[C@H]3N(C(=O)CN1)CCC3)CCC2
8    -1.889     4.375     0.115
6    -2.079     3.177    -0.014
6    -3.070     2.609    -1.063
7    -3.870     1.523    -0.505
6    -4.575     1.670     0.633
8    -4.525     2.692     1.302
6    -5.479     0.496     1.037
7    -4.986    -0.766     0.528
6    -5.716    -1.546    -0.295
8    -6.861    -1.278    -0.639
6    -5.074    -2.840    -0.774
7    -3.628    -2.716    -0.949
6    -3.071    -1.738    -1.662
8    -3.738    -0.884    -2.264
6    -1.555    -1.676    -1.684
7    -0.956    -2.250    -0.485
6    -1.125    -1.716     0.728
8    -1.900    -0.782     0.934
6    -0.296    -2.379     1.827
7     1.115    -2.281     1.478
6     1.867    -3.387     1.342
8     1.431    -4.526     1.467
6     3.357    -3.203     1.079
7     3.750    -1.904     0.568
6     3.952    -1.731    -0.751
8     3.669    -2.579    -1.600
6     4.625    -0.446    -1.205
7     4.840     0.537    -0.131
6     4.016     1.557     0.214
8     4.339     2.407     1.028
6     2.696     1.608    -0.552
7     1.670     2.361     0.168
6     0.895     1.723     1.057
8     1.087     0.552     1.375
6    -0.324     2.493     1.599
7    -1.388     2.220     0.644
6     1.482     3.710    -0.384
6     2.638     3.862    -1.349
6     2.859     2.445    -1.836
6     6.248     0.524     0.336
6     6.873    -0.636    -0.405
6     6.055    -0.726    -1.698
CC1(C)c2ccc([nH]2)Cc2ccc([nH]2)C(C)(C)c2ccc([nH]2)Cc2[nH]c(C(c3[nH]c(Cc4[nH]c1cc4)cc3)(C)C)cc2
6    -1.576    -2.016     1.991
6    -2.393    -2.892     1.013
6    -2.839    -4.162     1.748
6    -3.631    -2.123     0.585
6    -4.942    -2.314     0.842
6    -5.646    -1.208     0.306
6    -4.777    -0.360    -0.267
7    -3.525    -0.923    -0.079
6    -4.982     0.930    -1.058
6    -4.241     2.097    -0.450
6    -4.597     3.388    -0.244
6    -3.484     4.110     0.224
6    -2.433     3.261     0.277
7    -2.901     2.052    -0.135
6    -1.005     3.432     0.757
6    -0.878     4.788     1.460
6    -0.671     2.309     1.766
6    -0.044     3.379    -0.401
6    -0.206     3.357    -1.744
6     1.075     3.353    -2.360
6     2.014     3.368    -1.371
7     1.320     3.391    -0.197
6     3.534     3.406    -1.365
6     4.059     2.433    -0.314
7     3.415     1.259    -0.045
6     4.086     0.520     0.892
6     3.566    -0.795     1.404
6     3.457    -1.780     0.264
7     2.448    -2.685     0.100
6     2.667    -3.483    -0.998
6     1.705    -4.620    -1.350
6     0.265    -4.100    -1.246
7    -0.307    -3.837    -0.030
6    -1.555    -3.258    -0.185
6    -1.745    -3.138    -1.524
6    -0.617    -3.659    -2.192
6     3.851    -3.089    -1.510
6     4.343    -2.019    -0.736
6     4.543    -1.353     2.462
6     2.197    -0.583     2.091
6     5.195     1.243     1.211
6     5.177     2.446     0.471
C1C[C@H]2CO[C@@H]1O[C@H]1CC[C@H](OC1)O[C@H]1CC[C@H](OC1)O[C@H]1CC[C@@H](O[C@H]3CC[C@@H](O[C@H]4CC[C@@H](O2)OC4)OC3)OC1
6     3.841     4.266    -0.792
6     4.071     2.778    -1.194
6     4.279     2.048     0.115
6     3.196     2.376     1.115
8     3.091     3.799     1.309
6     2.751     4.479     0.096
8     1.532     3.970    -0.440
6     0.291     4.753    -0.268
6    -0.501     4.599    -1.539
6    -1.857     5.166    -1.414
6    -2.553     4.567    -0.222
8    -1.784     4.777     0.961
6    -0.538     4.105     0.890
8    -2.817     3.187    -0.430
6    -4.070     2.624     0.095
6    -4.750     1.969    -1.185
6    -5.860     1.002    -0.728
6    -5.368     0.079     0.372
8    -4.908     0.804     1.469
6    -3.793     1.628     1.179
8    -4.348    -0.745    -0.201
6    -4.355    -2.157     0.128
6    -4.055    -2.835    -1.175
6    -3.798    -4.343    -0.945
6    -2.761    -4.456     0.123
8    -1.491    -3.961    -0.417
6    -0.281    -4.687    -0.253
6     0.497    -4.469    -1.533
6     1.861    -5.087    -1.396
6     2.593    -4.519    -0.196
8     2.800    -3.106    -0.432
6     4.088    -2.561     0.054
6     4.719    -1.893    -1.199
6     5.882    -1.054    -0.686
6     5.412    -0.150     0.335
8     4.373     0.701    -0.207
8     4.918    -0.782     1.485
6     3.749    -1.617     1.155
8     1.821    -4.778     0.915
6     0.519    -4.113     0.904
8    -3.162    -3.903     1.282
6    -3.243    -2.448     1.108
c1ccc2c(c1)c1[N-]c3n4[SiH2-2]56n1c2[N-]c1n5c(c2c1cccc2)[N-]c1n6c([N-]c4c2c3cccc2)c2c1cccc2
6     5.188    -3.942    -0.061
6     4.229    -4.986    -0.061
6     2.888    -4.682    -0.022
6     2.516    -3.357     0.002
6     3.457    -2.331     0.004
6     4.828    -2.633    -0.029
6     2.753    -1.089     0.012
7     3.359     0.093     0.027
6     2.692     1.211    -0.006
7     1.323     1.404    -0.048
14    -0.000     0.000    -0.000
7     1.386    -1.321     0.027
6     1.212    -2.698     0.042
7     0.079    -3.367     0.095
6    -1.076    -2.750     0.105
7    -1.323    -1.403     0.048
6    -2.692    -1.211     0.006
6    -3.354    -2.505     0.004
6    -2.342    -3.474     0.079
6    -2.638    -4.823     0.073
6    -3.955    -5.186    -0.006
6    -4.981    -4.220    -0.118
6    -4.690    -2.867    -0.105
7    -3.359    -0.093    -0.027
6    -2.753     1.089    -0.013
7    -1.386     1.322    -0.028
6    -1.212     2.698    -0.042
7    -0.079     3.367    -0.095
6     1.076     2.750    -0.105
6     2.342     3.474    -0.078
6     3.354     2.505    -0.004
6     4.690     2.867     0.105
6     4.981     4.220     0.118
6     3.955     5.186     0.007
6     2.638     4.823    -0.072
6    -2.516     3.357    -0.002
6    -3.457     2.331    -0.004
6    -4.828     2.633     0.029
6    -5.188     3.942     0.061
6    -4.229     4.986     0.061
6    -2.888     4.682     0.022
O=C1NCC(=O)NCC(=O)N[C@@H]2CCCCNC(=O)[C@H](NC(=O)[C@H](CC1)NC(=O)[C@@H]1CCCN1C(=O)CNC2=O)C
8     1.633    -0.405     0.953
6     1.838    -0.977     1.992
7     3.107    -1.442     2.331
6     4.241    -1.110     1.461
6     4.366     0.418     1.316
8     4.294     1.128     2.338
7     4.554     0.869     0.098
6     4.548     2.283    -0.191
6     3.191     2.832    -0.652
8     3.117     3.998    -1.042
7     2.138     2.038    -0.597
6     0.835     2.428    -1.134
6    -0.008     3.235    -0.174
6    -1.259     3.811    -0.894
6    -2.333     4.322     0.046
6    -2.819     3.313     1.093
7    -3.084     1.983     0.525
6    -4.271     1.382     0.555
8    -5.277     1.859     1.023
6    -4.278    -0.007    -0.054
7    -3.082    -0.792     0.254
6    -2.751    -0.999     1.528
8    -3.488    -0.663     2.487
6    -1.403    -1.672     1.808
6    -0.593    -0.689     2.659
6     0.816    -1.227     3.064
7    -0.690    -2.020     0.630
6    -0.794    -3.244     0.043
8    -1.467    -4.147     0.507
6     0.188    -3.471    -1.133
6     1.551    -3.889    -0.630
6     2.491    -3.429    -1.775
6     1.885    -2.103    -2.135
7     0.456    -2.257    -1.918
6    -0.567    -1.590    -2.496
8    -1.735    -1.910    -2.309
6    -0.182    -0.449    -3.474
7     0.509     0.628    -2.765
6     0.117     1.159    -1.616
8    -0.807     0.653    -0.919
6    -4.395     0.146    -1.570
Oc1c2cccc1Cc1cccc(c1O)Cc1cccc(c1O)Cc1c(c(Cc3c(c(C2)ccc3)O)ccc1)O
8     0.606    -2.370     1.760
6     1.092    -2.999     0.620
6     0.183    -3.749    -0.127
6     0.650    -4.322    -1.327
6     1.973    -4.187    -1.724
6     2.850    -3.468    -0.933
6     2.418    -2.827     0.265
6     3.422    -2.095     1.132
6     4.113    -0.890     0.489
6     5.225    -1.036    -0.282
6     5.838     0.014    -0.877
6     5.300     1.315    -0.664
6     4.137     1.521     0.114
6     3.557     0.390     0.664
8     2.426     0.525     1.403
6     3.566     2.895     0.283
6     2.232     3.042    -0.402
6     2.127     2.932    -1.808
6     0.934     3.088    -2.437
6    -0.189     3.351    -1.704
6    -0.124     3.457    -0.301
6     1.098     3.324     0.303
8     1.258     3.394     1.688
6    -1.325     3.727     0.565
6    -2.598     3.048     0.170
6    -2.895     1.786     0.614
6    -4.091     1.121     0.404
6    -4.431    -0.197     1.033
6    -3.914    -1.399     0.240
6    -2.748    -2.072     0.574
6    -2.320    -3.251    -0.095
6    -1.195    -4.091     0.372
6    -3.119    -3.655    -1.180
6    -4.243    -2.953    -1.591
6    -4.660    -1.841    -0.858
8    -1.982    -1.570     1.627
6    -5.071     1.774    -0.399
6    -4.826     3.027    -0.940
6    -3.554     3.638    -0.598
8    -1.870     1.209     1.332
Oc1c2Cc3cc(Cc4cc(Cc5cc(Cc(c2)c(c1C)O)c(O)c(c5O)C)c(c(c4O)C)O)c(c(c3O)C)O
8     3.813    -3.173    -0.535
6     3.644    -1.890    -0.082
6     2.750    -1.727     0.985
6     2.023    -2.927     1.597
6     0.661    -3.131     0.926
6    -0.485    -2.534     1.437
6    -1.758    -2.710     0.906
6    -2.979    -2.054     1.547
6    -3.220    -0.671     0.953
6    -2.496     0.433     1.392
6    -2.707     1.714     0.896
6    -1.996     2.922     1.503
6    -0.614     3.139     0.899
6     0.516     2.548     1.448
6     1.796     2.742     0.937
6     3.020     2.059     1.544
6     3.210     0.669     0.944
6     2.543    -0.434     1.457
6     4.065     0.461    -0.145
6     4.291    -0.809    -0.683
6     5.205    -0.978    -1.876
8     4.738     1.518    -0.717
6     1.928     3.565    -0.185
8     3.199     3.748    -0.689
6     0.823     4.172    -0.795
6    -0.438     3.930    -0.244
8    -1.575     4.499    -0.796
6     0.995     5.063    -1.996
6    -3.643     1.856    -0.131
6    -4.404     0.787    -0.609
6    -4.178    -0.469    -0.041
8    -4.859    -1.586    -0.495
6    -5.429     1.001    -1.693
8    -3.877     3.090    -0.720
6    -1.874    -3.499    -0.243
6    -0.753    -4.107    -0.821
6     0.503    -3.928    -0.224
8     1.542    -4.579    -0.827
6    -0.855    -4.912    -2.089
8    -3.087    -3.729    -0.860
Oc1c2Cc3cc(Cc4cc(Cc5cc(Cc(c2)c(c1Br)O)c(O)c(c5O)Br)c(c(c4O)Br)O)c(c(c3O)Br)O
8     1.847    -4.482    -0.102
6     2.304    -3.308    -0.634
6     1.609    -2.775    -1.733
6     0.408    -3.536    -2.304
6    -0.906    -3.047    -1.702
6    -1.623    -1.993    -2.262
6    -2.871    -1.582    -1.807
6    -3.616    -0.400    -2.436
6    -3.148     0.901    -1.801
6    -2.064     1.616    -2.311
6    -1.614     2.819    -1.781
6    -0.424     3.574    -2.384
6     0.890     3.099    -1.761
6     1.613     2.037    -2.314
6     2.847     1.602    -1.806
6     3.620     0.443    -2.398
6     3.153    -0.876    -1.773
6     2.046    -1.572    -2.262
6     3.819    -1.409    -0.668
6     3.375    -2.612    -0.109
35     4.272    -3.270     1.434
8     4.919    -0.830    -0.100
6     3.351     2.252    -0.679
8     4.527     1.799    -0.168
6     2.615     3.277    -0.084
6     1.404     3.713    -0.611
8     0.800     4.765     0.015
35     3.258     4.074     1.509
6    -2.277     3.335    -0.666
6    -3.321     2.612    -0.099
6    -3.771     1.419    -0.655
8    -4.830     0.822    -0.039
35    -4.092     3.210     1.517
8    -1.842     4.530    -0.180
6    -3.426    -2.251    -0.720
6    -2.696    -3.272    -0.097
6    -1.450    -3.669    -0.557
8    -0.829    -4.690     0.099
35    -3.404    -4.087     1.465
8    -4.649    -1.846    -0.282
Oc1c(O)c2Cc3cc(Cc4cc(Cc5cc(Cc(c1O)c2)c(O)c(c5O)O)c(c(c4O)O)O)c(c(c3O)O)O
8    -5.445     0.312    -1.484
6    -4.504     0.194    -0.493
6    -3.971     1.372     0.025
8    -4.357     2.585    -0.511
6    -3.030     1.346     1.036
6    -2.452     2.675     1.581
6    -1.103     2.966     0.941
6     0.094     2.589     1.517
6     1.343     2.852     0.965
6     2.662     2.419     1.629
6     3.143     1.087     1.038
6     2.585    -0.105     1.456
6     3.014    -1.364     0.991
6     2.401    -2.658     1.569
6     1.047    -2.957     0.936
6    -0.163    -2.579     1.518
6    -1.404    -2.877     0.976
6    -2.702    -2.436     1.622
6    -3.165    -1.092     1.073
6    -4.107    -1.003     0.041
8    -4.655    -2.186    -0.501
6    -2.659     0.113     1.523
6    -1.418    -3.573    -0.230
8    -2.588    -3.896    -0.893
6    -0.236    -3.952    -0.859
6     0.989    -3.647    -0.290
8     2.172    -4.012    -0.909
8    -0.291    -4.646    -2.039
6     3.999    -1.390     0.024
6     4.543    -0.201    -0.443
6     4.125     0.994     0.077
8     4.769     2.136    -0.428
8     5.475    -0.245    -1.453
8     4.486    -2.547    -0.537
6     1.370     3.545    -0.243
6     0.190     3.938    -0.854
6    -1.041     3.658    -0.281
8    -2.114     4.102    -0.984
8     0.310     4.613    -2.062
8     2.577     3.846    -0.844
O=C1O[C@]2(c3c1cccc3)c1cc3c(cc1Oc1c2cccc1)Oc1c([C@]23OC(=O)c3c2cccc3)cccc1
8     2.565    -2.390    -2.681
6     2.546    -1.767    -1.650
8     2.561    -0.411    -1.640
6     2.514     0.118    -0.229
6     2.532    -1.162     0.578
6     2.510    -2.250    -0.253
6     2.443    -3.551     0.227
6     2.422    -3.728     1.602
6     2.459    -2.622     2.450
6     2.499    -1.328     1.951
6     1.220     0.873    -0.077
6     0.000     0.217    -0.169
6    -1.220     0.873    -0.077
6    -1.193     2.253     0.139
6    -0.000     2.941     0.258
6     1.193     2.253     0.139
8     2.320     3.014     0.237
6     3.550     2.389     0.155
6     3.690     1.020    -0.032
6     4.997     0.538    -0.069
6     6.096     1.357     0.066
6     5.932     2.755     0.239
6     4.627     3.244     0.298
8    -2.321     3.014     0.237
6    -3.550     2.389     0.155
6    -3.690     1.020    -0.032
6    -2.514     0.118    -0.229
8    -2.561    -0.411    -1.640
6    -2.545    -1.767    -1.650
8    -2.564    -2.390    -2.681
6    -2.510    -2.251    -0.253
6    -2.532    -1.162     0.578
6    -2.499    -1.328     1.951
6    -2.459    -2.623     2.450
6    -2.423    -3.728     1.602
6    -2.443    -3.551     0.227
6    -4.997     0.538    -0.069
6    -6.096     1.357     0.065
6    -5.933     2.754     0.238
6    -4.627     3.244     0.298
O=C1C[NH2+]Cc2ccc(cc2)C[NH2+]CC(=O)NCCNC(=O)C[NH2+]Cc2ccc(C[NH2+]CC(=O)NCCN1)cc2
8     0.799    -2.526    -1.288
6     0.878    -2.769    -0.098
6    -0.155    -3.666     0.545
7    -1.464    -3.436    -0.085
6    -2.011    -2.052     0.180
6    -3.518    -1.935     0.081
6    -4.131    -1.748    -1.140
6    -5.518    -1.590    -1.201
6    -6.271    -1.555    -0.054
6    -5.633    -1.729     1.155
6    -4.269    -1.930     1.236
6    -7.755    -1.337    -0.118
7    -8.169     0.060     0.193
6    -7.547     1.107    -0.653
6    -6.287     1.618     0.068
8    -6.271     1.710     1.271
7    -5.289     1.999    -0.728
6    -4.080     2.616    -0.200
6    -3.024     1.646     0.154
7    -1.850     2.312     0.679
6    -0.878     2.769    -0.099
8    -0.799     2.527    -1.289
6     0.155     3.665     0.546
7     1.464     3.436    -0.084
6     2.012     2.051     0.179
6     3.518     1.935     0.081
6     4.269     1.929     1.236
6     5.634     1.728     1.156
6     6.271     1.556    -0.053
6     7.755     1.337    -0.118
7     8.169    -0.060     0.193
6     7.547    -1.106    -0.654
6     6.287    -1.618     0.067
8     6.271    -1.711     1.270
7     5.288    -1.999    -0.729
6     4.080    -2.616    -0.201
6     3.024    -1.646     0.155
7     1.850    -2.313     0.680
6     5.518     1.591    -1.201
6     4.131     1.749    -1.140
O=C1CCCCCCCCC(=O)Nc2ccc(cc2)CNC(=O)c2cc(C(=O)NCc3ccc(N1)cc3)ccc2
8     3.636    -3.805     1.697
6     3.976    -3.542     0.539
6     5.438    -3.204     0.220
6     6.271    -2.639     1.245
6     5.885    -1.309     1.593
6     5.847    -0.245     0.556
6     5.750     1.234     0.937
6     5.329     2.195    -0.069
6     5.238     3.640     0.190
6     4.581     4.533    -0.738
6     3.163     4.167    -1.071
8     2.830     3.450    -2.027
7     2.281     4.725    -0.205
6     0.887     4.476    -0.185
6     0.180     3.536    -0.893
6    -1.159     3.337    -0.759
6    -1.900     4.130     0.150
6    -1.213     5.072     0.863
6     0.161     5.306     0.722
6    -3.374     3.906     0.330
7    -3.683     2.487     0.506
6    -4.904     2.060     0.413
8    -5.876     2.794     0.180
6    -5.096     0.573     0.574
6    -4.178    -0.293     0.001
6    -4.394    -1.657     0.115
6    -3.504    -2.591    -0.677
8    -3.054    -2.257    -1.772
7    -3.280    -3.794    -0.139
6    -2.396    -4.742    -0.871
6    -0.929    -4.404    -0.719
6    -0.354    -4.080     0.471
6     0.991    -3.792     0.633
6     1.778    -3.845    -0.515
7     3.145    -3.561    -0.484
6     1.203    -4.148    -1.712
6    -0.131    -4.419    -1.852
6    -5.467    -2.161     0.802
6    -6.391    -1.269     1.408
6    -6.214     0.100     1.235
O1CCOCCSC2=C(SCCOCCOCCSC3=C(SCC1)S/C(=C\1/SC=CS1)/S3)S/C(=C/1\SC=CS1)/S2
8    -0.505     4.075    -1.545
6    -1.166     5.086    -0.783
6    -2.363     4.512    -0.083
8    -1.957     3.677     1.019
6    -2.966     3.615     2.038
6    -2.602     2.523     3.032
16    -2.801     0.848     2.336
6    -1.161     0.353     1.975
6    -0.809    -0.956     1.796
16    -2.014    -2.222     1.757
6    -1.344    -3.476     2.928
6    -0.626    -4.596     2.249
8     0.505    -4.075     1.545
6     1.166    -5.086     0.783
6     2.362    -4.512     0.083
8     1.957    -3.677    -1.019
6     2.966    -3.615    -2.038
6     2.602    -2.523    -3.032
16     2.800    -0.848    -2.336
6     1.161    -0.353    -1.975
6     0.809     0.956    -1.796
16     2.014     2.222    -1.757
6     1.344     3.476    -2.928
6     0.626     4.596    -2.249
16    -0.871     1.271    -1.405
6    -1.364    -0.370    -1.530
6    -2.696    -0.776    -1.473
16    -3.188    -2.395    -1.822
6    -4.911    -2.139    -1.601
6    -5.281    -0.896    -1.214
16    -3.997     0.279    -1.020
16    -0.098    -1.534    -1.721
16     0.871    -1.271     1.405
6     1.364     0.370     1.530
6     2.696     0.776     1.473
16     3.998    -0.279     1.020
6     5.281     0.896     1.214
6     4.912     2.139     1.601
16     3.188     2.395     1.822
16     0.098     1.534     1.721
Cc1c2Cc3c(C)cc(c(c3C)Cc3c(C)cc(c(Cc4c(c(Cc1c(cc2C)C)c(C)cc4C)C)c3C)C)C
6     0.661     2.146     1.422
6     0.784     2.459    -0.050
6    -0.320     2.979    -0.754
6    -1.636     3.193    -0.020
6    -2.261     2.006     0.702
6    -2.753     2.200     2.018
6    -2.643     3.542     2.704
6    -3.363     1.111     2.668
6    -3.494    -0.130     2.033
6    -3.001    -0.321     0.747
6    -2.429     0.770     0.062
6    -2.050     0.621    -1.396
6    -3.184    -1.656     0.053
6    -2.020    -2.298    -0.681
6    -2.178    -2.758    -1.998
6    -3.560    -2.786    -2.653
6    -1.067    -3.253    -2.700
6     0.183    -3.372    -2.071
6     0.326    -2.976    -0.732
6     1.651    -3.183    -0.021
6     2.281    -2.012     0.720
6     2.446    -0.770     0.081
6     3.005     0.323     0.756
6     3.201     1.654     0.033
6     2.017     2.274    -0.708
6     2.174     2.733    -2.043
6     1.056     3.237    -2.723
6    -0.188     3.384    -2.085
6    -1.361     4.016    -2.828
6     3.521     2.685    -2.726
6     3.453     0.167     2.083
6     4.169     1.297     2.798
6     3.306    -1.083     2.706
6     2.752    -2.177     2.028
6     2.719    -3.556     2.710
6     2.129    -0.646    -1.409
6    -0.782    -2.462    -0.037
6    -0.665    -2.159     1.445
6     1.333    -3.957    -2.886
6    -4.213    -1.240     2.753
C1Oc2cc3OCOc4c5Cc3cc2Cc2c(O1)cc1OCOc3c(Cc1c2)cc1Cc(c5)c(c4)OCOc1c3
6    -4.254    -1.282    -1.446
8    -4.015    -2.461    -0.727
6    -2.775    -2.638    -0.187
6    -1.882    -3.467    -0.867
6    -0.638    -3.717    -0.312
8     0.251    -4.531    -1.009
6     1.281    -3.897    -1.697
8     2.505    -3.831    -0.990
6     2.743    -2.667    -0.290
6     2.066    -2.415     0.895
6     1.101    -3.447     1.460
6    -0.270    -3.176     0.908
6    -1.185    -2.341     1.534
6    -2.431    -2.045     1.027
6    -3.376    -1.067     1.678
6    -3.204     0.297     1.031
6    -3.873     0.632    -0.115
8    -4.803    -0.253    -0.652
6    -3.693     1.850    -0.776
6    -2.773     2.724    -0.224
8    -2.517     3.910    -0.909
6    -1.358     3.859    -1.709
8    -0.243     4.451    -1.071
6     0.610     3.612    -0.372
6     0.258     3.120     0.872
6    -1.093     3.448     1.483
6    -2.095     2.464     0.960
6    -2.328     1.238     1.560
6     1.173     2.314     1.513
6     2.426     2.039     1.022
6     3.384     1.084     1.709
6     3.196    -0.274     1.055
6     2.303    -1.210     1.548
6     3.882    -0.598    -0.091
6     3.710    -1.795    -0.767
8     4.844     0.277    -0.587
6     4.370     1.316    -1.415
8     4.057     2.484    -0.702
6     2.764     2.601    -0.191
6     1.858     3.378    -0.940
c1ccc2c(c1)N1CN(C2)c2c(C1)c1N3CN(Cc1c1c2CN2CN1Cc1c2cccc1)c1c(C3)cccc1
6     4.501     2.178    -2.318
6     4.587     0.891    -2.834
6     4.232    -0.205    -2.047
6     3.813     0.003    -0.723
6     3.768     1.290    -0.198
6     4.090     2.379    -1.020
7     3.457     1.545     1.180
6     3.565     0.311     1.965
7     2.746    -0.767     1.393
6     3.361    -1.187     0.116
6     1.376    -0.345     1.270
6     1.036     1.017     1.257
6     2.107     2.088     1.358
6    -0.324     1.388     1.263
7    -0.633     2.794     1.294
6    -1.944     3.013     1.911
7    -3.008     2.258     1.250
6    -2.780     0.822     1.499
6    -1.327     0.422     1.311
6    -0.969    -0.938     1.300
6     0.371    -1.340     1.282
6     0.739    -2.815     1.406
7    -0.427    -3.717     1.249
6    -1.551    -3.142     1.996
7    -2.031    -1.894     1.416
6    -2.655    -2.201     0.118
6    -1.834    -3.174    -0.714
6    -0.785    -3.890    -0.134
6    -0.078    -4.809    -0.912
6    -0.392    -5.012    -2.247
6    -1.435    -4.280    -2.819
6    -2.161    -3.380    -2.061
6    -3.037     2.557    -0.148
6    -1.945     3.128    -0.809
6    -0.656     3.407    -0.053
6    -2.052     3.464    -2.156
6    -3.233     3.215    -2.858
6    -4.306     2.603    -2.211
6    -4.203     2.286    -0.868
c1ccc2c(c1)c1cc3cc4cc5c(cc4cc3cc1c1c2cccc1)c1ccccc1c1c5cccc1
6     6.126     3.332     1.069
6     7.287     2.735     0.626
6     7.255     1.432     0.207
6     6.080     0.684     0.219
6     4.882     1.290     0.667
6     4.938     2.621     1.088
6     3.608     0.549     0.504
6     2.420     0.808     1.156
6     1.198     0.224     0.644
6     0.012     0.064     1.401
6    -1.212    -0.128     0.723
6    -2.449    -0.632     1.289
6    -3.614    -0.464     0.563
6    -3.631     0.494    -0.526
6    -2.462     0.676    -1.250
6    -1.227     0.152    -0.698
6    -0.038    -0.061    -1.440
6     1.192    -0.173    -0.737
6     2.442    -0.694    -1.247
6     3.606    -0.474    -0.529
6     4.850    -1.274    -0.672
6     6.064    -0.706    -0.232
6     7.223    -1.514    -0.211
6     7.187    -2.830    -0.601
6     5.998    -3.379    -1.029
6     4.855    -2.614    -1.061
6    -4.880     1.259    -0.677
6    -4.908     2.606    -1.095
6    -6.061     3.344    -1.065
6    -7.244     2.774    -0.626
6    -7.250     1.465    -0.207
6    -6.081     0.687    -0.226
6    -6.070    -0.707     0.239
6    -4.859    -1.255     0.712
6    -4.851    -2.597     1.133
6    -5.998    -3.364     1.079
6    -7.183    -2.820     0.611
6    -7.208    -1.511     0.198
c1ccc2-c3ccccc3C34C(c2c1)(c1ccccc1-c1c4cccc1)c1ccccc1-c1c3cccc1
6    -2.862     0.310     3.248
6    -3.527    -0.860     2.893
6    -3.049    -1.666     1.878
6    -1.885    -1.353     1.177
6    -1.335    -2.237     0.127
6    -1.708    -3.580     0.006
6    -1.270    -4.365    -1.048
6    -0.414    -3.854    -2.022
6     0.012    -2.533    -1.850
6    -0.428    -1.722    -0.810
6    -0.052    -0.225    -0.741
6     0.072     0.208     0.753
6    -1.231    -0.149     1.485
6    -1.725     0.651     2.507
6     1.269    -0.504     1.402
6     1.241    -0.931     2.726
6     2.376    -1.403     3.396
6     3.559    -1.425     2.670
6     3.602    -1.038     1.348
6     2.468    -0.582     0.675
6     2.494    -0.206    -0.756
6     1.293    -0.002    -1.454
6     1.335     0.238    -2.828
6     2.524     0.241    -3.560
6     3.708     0.087    -2.837
6     3.692    -0.118    -1.474
6     0.305     1.728     0.813
6     1.174     2.306     1.735
6     1.304     3.689     1.887
6     0.521     4.496     1.062
6    -0.335     3.940     0.128
6    -0.461     2.554    -0.021
6    -1.337     1.949    -1.042
6    -1.167     0.606    -1.411
6    -1.939     0.072    -2.444
6    -2.868     0.833    -3.153
6    -3.047     2.152    -2.749
6    -2.312     2.693    -1.715
O=P12c3c(Oc4c2cccc4)c2Oc4ccccc4P4(=O)c2c(c3Oc2c1cccc2)Oc1c4cccc1
8    -3.192    -0.007     2.332
15    -3.038     0.003     0.856
6    -1.360     0.003     0.260
6    -0.682     1.206     0.117
8    -1.304     2.426     0.201
6    -2.659     2.542    -0.079
6    -3.604     1.527     0.107
6    -4.951     1.823    -0.156
6    -5.359     3.065    -0.624
6    -4.378     4.044    -0.786
6    -3.045     3.795    -0.511
6     0.691     1.206    -0.103
8     1.315     2.424    -0.167
6     2.671     2.534     0.088
6     3.072     3.787     0.516
6     4.410     4.031     0.777
6     5.384     3.043     0.602
6     4.959     1.798     0.144
6     3.609     1.513    -0.104
15     3.038    -0.004    -0.856
8     3.192     0.007    -2.332
6     1.361    -0.004    -0.260
6     0.682    -1.207    -0.117
6    -0.691    -1.206     0.103
8    -1.315    -2.424     0.167
6    -2.671    -2.534    -0.088
6    -3.609    -1.513     0.104
6    -4.959    -1.798    -0.143
6    -5.384    -3.043    -0.602
6    -4.410    -4.030    -0.777
6    -3.072    -3.787    -0.516
8     1.304    -2.426    -0.200
6     2.659    -2.542     0.079
6     3.604    -1.527    -0.107
6     4.951    -1.822     0.156
6     5.359    -3.065     0.624
6     4.378    -4.044     0.786
6     3.045    -3.795     0.511
O=C1NCC(=O)NCC(=O)O[C@H](C)CC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NC1
8    -5.318     2.114     1.185
6    -4.339     1.367     1.340
7    -3.080     1.816     1.415
6    -2.658     3.170     1.272
6    -1.563     3.175     0.236
8    -0.742     2.260     0.206
7    -1.476     4.207    -0.607
6    -0.386     4.229    -1.581
6     0.956     4.122    -0.884
8     1.213     4.612     0.187
8     1.814     3.474    -1.677
6     3.216     3.483    -1.292
6     3.991     4.047    -2.436
6     3.574     2.013    -1.025
6     2.740     1.383     0.097
8     1.789     0.627    -0.171
7     3.097     1.630     1.350
6     2.399     0.929     2.436
6     2.485    -0.585     2.243
8     1.491    -1.311     2.441
7     3.675    -1.085     1.905
6     3.895    -2.532     1.761
6     3.363    -3.115     0.467
8     3.381    -4.325     0.270
7     2.797    -2.261    -0.414
6     2.198    -2.756    -1.646
6     0.931    -3.558    -1.371
8     0.424    -4.230    -2.268
7     0.350    -3.423    -0.171
6    -0.867    -4.135     0.180
6    -2.125    -3.483    -0.403
8    -3.223    -4.017    -0.239
7    -1.971    -2.348    -1.086
6    -3.101    -1.716    -1.754
6    -4.088    -1.078    -0.782
8    -5.238    -0.842    -1.153
7    -3.639    -0.791     0.440
6    -4.462    -0.148     1.461
O=C1N2CN3[C@H]4[C@H]5N(C3=O)Cc3c(CN5C(=O)N4CN4[C@H]2[C@@H]2N1Cc1ccccc1CN2C4=O)cccc3
8    -2.419    -0.624    -2.607
6    -2.479    -1.142    -1.514
7    -1.553    -2.017    -0.959
6    -0.447    -2.545    -1.746
7     0.858    -2.004    -1.431
6     1.720    -2.433    -0.356
6     3.047    -1.640    -0.676
7     2.553    -0.580    -1.515
6     1.356    -0.893    -2.090
8     0.813    -0.317    -3.004
6     3.429     0.493    -1.973
6     3.740     1.539    -0.919
6     4.278     1.195     0.337
6     4.588    -0.233     0.740
7     3.496    -1.191     0.609
6     2.464    -1.205     1.521
8     2.489    -0.718     2.629
7     1.408    -1.889     0.953
6     0.308    -2.356     1.776
7    -0.972    -1.789     1.398
6    -1.859    -2.363     0.415
6    -3.196    -1.559     0.672
7    -3.496    -0.991    -0.610
6    -4.579    -0.024    -0.776
6    -4.206     1.380    -0.358
6    -4.376     2.415    -1.292
6    -4.028     3.714    -0.964
6    -3.489     3.970     0.266
6    -3.295     2.971     1.206
6    -3.686     1.662     0.911
6    -3.617     0.584     1.989
7    -2.815    -0.589     1.653
6    -1.540    -0.761     2.122
8    -1.001    -0.149     3.018
6     4.648     2.214     1.223
6     4.469     3.548     0.892
6     3.934     3.869    -0.328
6     3.581     2.894    -1.241
O1[CH-]COCCOc2cccc(c2)OCCOCCOCCOCCOc2cc(OCCOCC1)ccc2
8    -5.430    -0.291    -1.921
6    -5.111    -1.345    -2.811
6    -5.196    -2.643    -2.079
8    -4.170    -2.678    -1.076
6    -4.167    -3.926    -0.396
6    -3.263    -3.835     0.805
8    -1.948    -3.516     0.297
6    -0.879    -3.521     1.148
6    -0.957    -3.621     2.541
6     0.224    -3.608     3.276
6     1.461    -3.516     2.647
6     1.515    -3.417     1.265
6     0.338    -3.405     0.520
8     2.662    -3.371     0.522
6     3.908    -3.244     1.207
6     4.976    -3.235     0.152
8     4.745    -2.125    -0.703
6     5.726    -2.045    -1.729
6     5.320    -0.977    -2.686
8     5.360     0.282    -2.039
6     4.824     1.315    -2.863
6     5.017     2.625    -2.200
8     4.238     2.653    -1.014
6     4.268     3.903    -0.354
6     3.333     3.842     0.805
8     2.014     3.685     0.252
6     0.946     3.592     1.117
6    -0.274     3.446     0.495
6    -1.440     3.378     1.245
8    -2.590     3.270     0.518
6    -3.846     3.246     1.223
6    -4.931     3.266     0.187
8    -4.760     2.157    -0.679
6    -5.883     2.011    -1.554
6    -5.578     0.963    -2.580
6    -1.386     3.440     2.639
6    -0.143     3.574     3.253
6     1.035     3.648     2.510
O1CCOCCOc2cccc(c2)OCCOCCOCCOCCOc2cc(OCCOCC1)ccc2
8    -5.672     3.375    -0.146
6    -4.943     2.433    -0.871
6    -5.745     1.211    -1.166
8    -5.648     0.229    -0.187
6    -6.261    -0.997    -0.631
6    -5.675    -2.087     0.192
8    -4.329    -2.277    -0.236
6    -3.656    -3.395     0.179
6    -4.219    -4.441     0.889
6    -3.442    -5.572     1.164
6    -2.121    -5.624     0.771
6    -1.557    -4.544     0.079
6    -2.318    -3.430    -0.222
8    -0.244    -4.693    -0.282
6     0.374    -3.602    -0.984
6     1.706    -4.050    -1.498
8     2.659    -4.144    -0.462
6     3.890    -4.607    -1.001
6     4.958    -4.630     0.058
8     5.672    -3.375     0.146
6     4.943    -2.433     0.871
6     5.745    -1.211     1.166
8     5.648    -0.229     0.187
6     6.261     0.997     0.631
6     5.675     2.087    -0.192
8     4.329     2.277     0.236
6     3.656     3.395    -0.179
6     2.318     3.430     0.222
6     1.556     4.544    -0.079
8     0.244     4.693     0.282
6    -0.374     3.602     0.984
6    -1.706     4.050     1.498
8    -2.659     4.144     0.463
6    -3.890     4.607     1.001
6    -4.958     4.630    -0.058
6     2.121     5.624    -0.771
6     3.442     5.572    -1.164
6     4.219     4.441    -0.889
C[C@H]1OC2=N[C@@H]1C(=O)NCc1scc(n1)C(=O)NCC1=N[C@H](C(=O)NCc3nc(C(=O)NC2)cs3)[C@H](O1)C
6     4.926     4.445    -0.762
6     4.762     3.006    -0.167
8     3.898     3.106     1.001
6     2.680     2.565     0.626
7     2.589     2.098    -0.508
6     3.930     2.179    -1.134
6     4.502     0.797    -1.376
8     5.718     0.713    -1.636
7     3.662    -0.204    -1.380
6     4.046    -1.578    -1.713
6     3.431    -2.481    -0.690
16     4.325    -3.759     0.080
6     2.945    -4.219     0.974
6     1.907    -3.374     0.634
7     2.194    -2.418    -0.300
6     0.577    -3.518     1.267
8     0.336    -4.481     2.014
7    -0.301    -2.568     1.009
6    -1.598    -2.651     1.666
6    -2.680    -2.564     0.626
7    -2.589    -2.098    -0.508
6    -3.930    -2.179    -1.134
6    -4.502    -0.798    -1.376
8    -5.717    -0.713    -1.637
7    -3.662     0.204    -1.380
6    -4.046     1.578    -1.713
6    -3.431     2.481    -0.690
7    -2.194     2.418    -0.300
6    -1.907     3.374     0.634
6    -0.577     3.518     1.267
8    -0.336     4.481     2.014
7     0.301     2.568     1.009
6     1.598     2.651     1.666
6    -2.945     4.219     0.974
16    -4.325     3.759     0.080
6    -4.762    -3.006    -0.167
8    -3.898    -3.106     1.001
6    -4.925    -4.445    -0.762
CN1CCc2c3[C@@H]1Cc1cccc(c1)Oc1ccc(cc1)C[C@H]1c4cc(Oc3ccc2)ccc4CCN1C
6    -3.567     1.005     2.575
7    -3.978     0.484     1.271
6    -5.169     1.171     0.763
6    -4.960     2.663     0.487
6    -3.627     2.947    -0.176
6    -2.625     1.990    -0.192
6    -2.868     0.567     0.305
6    -3.102    -0.368    -0.903
6    -3.027    -1.841    -0.594
6    -4.135    -2.672    -0.557
6    -4.009    -4.042    -0.294
6    -2.761    -4.599    -0.084
6    -1.632    -3.764    -0.133
6    -1.766    -2.413    -0.384
8    -0.417    -4.392     0.051
6     0.703    -3.557     0.119
6     1.557    -3.491    -0.965
6     2.710    -2.723    -0.868
6     2.991    -1.994     0.290
6     2.091    -2.060     1.352
6     0.960    -2.852     1.279
6     4.249    -1.186     0.401
6     4.326     0.047    -0.538
6     3.246     1.053    -0.182
6     1.922     0.841    -0.597
6     0.901     1.693    -0.210
8    -0.374     1.377    -0.674
6    -1.379     2.343    -0.729
6    -1.162     3.571    -1.330
6    -2.185     4.533    -1.288
6    -3.402     4.221    -0.707
6     1.183     2.744     0.671
6     2.498     2.991     1.018
6     3.542     2.167     0.592
6     4.966     2.513     0.966
6     5.917     1.342     0.770
7     5.645     0.701    -0.522
6     6.725    -0.204    -0.903
O=C1NCC(=O)N2CCC[C@H]2c2scc(n2)C(=O)NCC(=O)N2[C@H](C(=O)NCC3=N[C@H]1[C@@H](C)O3)CCC2
8    -2.363     3.129    -0.035
6    -1.441     2.435    -0.395
7    -1.514     1.484    -1.338
6    -2.739     1.178    -2.032
6    -2.620    -0.292    -2.486
8    -1.871    -0.570    -3.403
7    -3.309    -1.217    -1.802
6    -3.076    -2.641    -2.067
6    -3.763    -3.353    -0.908
6    -4.881    -2.380    -0.506
6    -4.201    -0.993    -0.641
6    -3.387    -0.624     0.582
16    -4.027     0.409     1.828
6    -2.582     0.198     2.730
6    -1.720    -0.564     2.007
7    -2.191    -1.052     0.805
6    -0.312    -0.858     2.441
8     0.152    -0.377     3.478
7     0.376    -1.621     1.588
6     1.805    -1.857     1.759
6     2.327    -2.445     0.466
8     1.660    -3.280    -0.141
7     3.557    -2.056     0.017
6     4.443    -1.048     0.593
6     4.189     0.380     0.040
8     4.727     1.326     0.581
7     3.404     0.477    -1.026
6     3.034     1.769    -1.605
6     1.862     2.348    -0.842
7     0.946     1.667    -0.309
6    -0.035     2.631     0.191
6     0.517     4.042    -0.202
6     0.738     5.006     0.938
8     1.815     3.704    -0.805
6     5.834    -1.561     0.182
6     5.587    -2.168    -1.210
6     4.206    -2.833    -1.072
c1cc2cc(c1)oc1cc3ccccc3cc1oc1cc(oc3c(o2)cc2ccccc2c3)ccc1
6     4.181    -0.022    -1.564
6     3.524     1.187    -1.614
6     2.135     1.234    -1.670
6     1.424     0.039    -1.750
6     2.086    -1.181    -1.705
6     3.462    -1.198    -1.610
8     1.361    -2.353    -1.637
6     0.162    -2.256    -0.880
6    -1.043    -2.155    -1.495
6    -2.233    -2.062    -0.738
6    -3.510    -1.925    -1.353
6    -4.626    -1.809    -0.570
6    -4.527    -1.812     0.825
6    -3.322    -1.939     1.444
6    -2.142    -2.069     0.681
6    -0.860    -2.214     1.292
6     0.246    -2.289     0.533
8     1.525    -2.450     1.120
6     2.169    -1.317     1.478
6     1.571    -0.072     1.320
6     2.256     1.111     1.530
8     1.702     2.305     1.184
6     0.420     2.264     0.620
6     0.308     2.359    -0.789
8     1.487     2.434    -1.565
6    -0.915     2.380    -1.387
6    -2.092     2.239    -0.620
6    -3.373     2.160    -1.211
6    -4.477     1.949    -0.447
6    -4.356     1.810     0.962
6    -3.131     1.907     1.547
6    -1.979     2.117     0.806
6    -0.689     2.157     1.390
6     3.577     1.043     2.009
6     4.161    -0.185     2.215
6     3.502    -1.363     1.947
c1cc2[n-]c1[CH+]c1ccc([n-]1)[CH+]c1ccc([nH]1)[CH+]c1ccc([CH+]c3[n-]c([CH+]c4[nH]c([CH+]2)cc4)cc3)[n-]1
6    -0.732    -1.666     0.539
6     0.607    -1.676     0.703
6     1.071    -2.957     0.195
7     0.031    -3.688    -0.297
6    -1.078    -2.922    -0.128
6    -2.336    -3.391    -0.568
6    -3.554    -2.703    -0.534
6    -4.826    -3.349    -0.818
6    -5.778    -2.427    -0.658
6    -5.114    -1.200    -0.290
7    -3.759    -1.377    -0.217
6    -5.776     0.023    -0.077
6    -5.162     1.242     0.213
6    -5.781     2.492     0.517
6    -4.801     3.398     0.742
6    -3.539     2.753     0.558
7    -3.804     1.436     0.244
6    -2.284     3.387     0.623
6    -1.034     2.868     0.232
6    -0.688     1.582    -0.367
6     0.650     1.585    -0.551
6     1.104     2.908    -0.120
6     2.386     3.478    -0.261
6     3.575     2.765    -0.492
7     3.753     1.429    -0.256
6     5.090     1.207    -0.407
6     5.731     0.019    -0.052
6     5.113    -1.180     0.329
7     3.768    -1.456     0.208
6     3.551    -2.792     0.468
6     2.357    -3.513     0.254
6     4.804    -3.342     0.858
6     5.756    -2.377     0.783
6     5.773     2.418    -0.849
6     4.843     3.382    -0.900
7     0.074     3.646     0.367
[SiH3]C#Cc1c2cc3c(cc2c(c2c1cc1c(c2)c(F)c(c(c1F)F)F)C#C[SiH3])c(F)c(c(c3F)F)F
14     0.111     5.888     0.194
6     0.042     4.051     0.020
6     0.026     2.853    -0.048
6     0.007     1.416    -0.053
6     1.240     0.712    -0.051
6     2.471     1.383    -0.102
6     3.677     0.693    -0.070
6     3.676    -0.742     0.020
6     2.463    -1.416     0.050
6     1.225    -0.733     0.011
6    -0.007    -1.416     0.054
6    -1.239    -0.712     0.051
6    -1.225     0.732    -0.010
6    -2.463     1.416    -0.050
6    -3.676     0.742    -0.020
6    -3.677    -0.693     0.070
6    -2.471    -1.383     0.102
6    -4.942    -1.371     0.117
9    -4.813    -2.706     0.160
6    -6.099    -0.678     0.061
6    -6.091     0.734    -0.042
6    -4.934     1.404    -0.091
9    -4.801     2.762    -0.196
9    -7.151     1.356    -0.087
9    -7.155    -1.297     0.061
6    -0.026    -2.853     0.048
6    -0.042    -4.051    -0.019
14    -0.111    -5.888    -0.193
6     4.934    -1.404     0.091
9     4.801    -2.762     0.196
6     6.091    -0.734     0.042
6     6.099     0.678    -0.061
6     4.942     1.371    -0.117
9     4.813     2.706    -0.160
9     7.155     1.297    -0.061
9     7.151    -1.356     0.086
[Se]1Cc2cccc(c2)C[Se]Cc2cccc(c2)C[Se]Cc2cc(C[Se]Cc3cc(C1)ccc3)ccc2
34     0.270     2.978    -2.461
6    -0.299     4.254    -1.063
6    -1.655     3.811    -0.571
6    -2.762     3.933    -1.416
6    -4.033     3.533    -1.032
6    -4.169     2.998     0.250
6    -3.094     2.844     1.122
6    -1.825     3.269     0.698
6    -3.324     2.212     2.464
34    -2.978     0.269     2.461
6    -4.255    -0.299     1.063
6    -3.811    -1.655     0.571
6    -3.933    -2.762     1.416
6    -3.533    -4.033     1.032
6    -2.998    -4.168    -0.250
6    -2.844    -3.093    -1.122
6    -3.270    -1.824    -0.698
6    -2.213    -3.322    -2.464
34    -0.270    -2.976    -2.461
6     0.299    -4.253    -1.064
6     1.655    -3.810    -0.573
6     1.825    -3.270     0.697
6     3.094    -2.844     1.121
6     3.324    -2.214     2.464
34     2.978    -0.271     2.461
6     4.255     0.298     1.063
6     3.811     1.654     0.572
6     3.270     1.825    -0.697
6     2.844     3.094    -1.121
6     2.213     3.324    -2.464
6     2.998     4.169    -0.249
6     3.533     4.033     1.034
6     3.933     2.762     1.417
6     4.169    -2.998     0.249
6     4.033    -3.532    -1.034
6     2.762    -3.931    -1.417
Oc1cc(O)c2cc1Cc1cc(Cc3cc(Cc4cc(C2)c(O)cc4O)c(cc3O)O)c(cc1O)O
8    -2.630     3.675     1.391
6    -1.484     3.463     0.636
6    -0.279     3.935     1.166
6     0.940     3.698     0.480
8     2.162     4.111     0.963
6     0.985     3.019    -0.708
6    -0.245     2.616    -1.206
6    -1.495     2.839    -0.578
6    -2.826     2.466    -1.214
6    -3.280     1.080    -0.748
6    -2.661    -0.087    -1.221
6    -3.055    -1.368    -0.837
6    -2.346    -2.632    -1.382
6    -0.995    -2.943    -0.687
6     0.236    -2.519    -1.206
6     1.498    -2.816    -0.628
6     2.833    -2.369    -1.257
6     3.248    -1.017    -0.750
6     2.646     0.185    -1.214
6     3.033     1.440    -0.820
6     2.343     2.720    -1.399
6     4.046     1.482     0.137
8     4.495     2.675     0.608
6     4.660     0.305     0.667
6     4.260    -0.920     0.193
8     4.845    -2.108     0.699
6     1.505    -3.564     0.549
6     0.297    -4.037     1.102
6    -0.933    -3.708     0.482
8    -2.064    -4.206     1.100
8     2.683    -3.901     1.209
6    -4.114    -1.449     0.077
6    -4.760    -0.311     0.614
6    -4.318     0.946     0.182
8    -4.825     2.126     0.708
8    -4.470    -2.716     0.506
O=C1NCCCCNC(=O)c2cccc(n2)C(=O)NCCCCNC(=O)COc2cc(OC1)ccc2
8     4.569     4.648    -0.775
6     4.202     3.625    -0.180
7     3.191     3.571     0.681
6     2.348     4.716     1.002
6     1.166     4.840     0.050
6     0.154     3.702     0.198
6    -0.930     3.788    -0.872
7    -2.023     2.857    -0.642
6    -3.112     3.191     0.041
8    -3.292     4.309     0.555
6    -4.165     2.126     0.186
6    -5.376     2.427     0.791
6    -6.307     1.420     0.956
6    -5.994     0.146     0.507
6    -4.774    -0.065    -0.119
7    -3.859     0.902    -0.280
6    -4.452    -1.433    -0.675
8    -5.248    -2.357    -0.514
7    -3.296    -1.538    -1.340
6    -2.847    -2.823    -1.874
6    -1.748    -3.468    -1.029
6    -2.055    -3.447     0.461
6    -1.123    -4.315     1.312
7     0.288    -4.005     1.068
6     1.131    -4.831     0.475
8     0.830    -5.970     0.100
6     2.539    -4.346     0.238
8     2.710    -3.045     0.819
6     3.698    -2.251     0.305
6     3.572    -0.887     0.555
6     4.522    -0.005     0.029
8     4.286     1.309     0.326
6     4.926     2.317    -0.441
6     5.602    -0.467    -0.707
6     5.731    -1.834    -0.890
6     4.801    -2.734    -0.397
O1Cc2cccc(c2)COCc2cccc(c2)COCc2cc(COCc3cc(C1)ccc3)ccc2
8     3.921    -1.968    -0.764
6     4.384    -1.397     0.482
6     4.631     0.061     0.242
6     5.738     0.455    -0.510
6     5.980     1.779    -0.808
6     5.116     2.747    -0.320
6     4.021     2.409     0.472
6     3.787     1.063     0.731
6     3.149     3.485     1.049
8     1.870     3.450     0.410
6     1.018     4.495     0.884
6    -0.294     4.366     0.159
6    -0.321     4.545    -1.223
6    -1.488     4.428    -1.966
6    -2.667     4.131    -1.265
6    -2.681     3.919     0.113
6    -1.480     4.040     0.817
6    -3.963     3.523     0.810
8    -4.099     2.091     0.930
6    -4.664     1.499    -0.264
6    -4.604     0.008    -0.109
6    -3.539    -0.731    -0.630
6    -3.436    -2.113    -0.433
6    -2.256    -2.836    -1.022
8    -2.294    -4.220    -0.693
6    -1.101    -4.865    -1.138
6     0.106    -4.497    -0.294
6     1.301    -4.078    -0.863
6     2.421    -3.798    -0.069
6     3.742    -3.395    -0.688
6     2.303    -3.946     1.303
6     1.103    -4.332     1.925
6     0.022    -4.606     1.093
6    -4.427    -2.763     0.295
6    -5.512    -2.049     0.794
6    -5.589    -0.684     0.589
O1BO[B-]2(OB1)Oc1c(-c3c(O2)c2c(cc3)ccc3c2cccc3)ccc2c1c1ccccc1cc2
8    -0.947    -3.666     0.404
5     0.008    -3.164     1.248
8     0.496    -1.903     1.142
5    -0.080    -0.971     0.124
8    -0.827    -1.664    -0.896
5    -1.305    -2.911    -0.699
8     0.970    -0.226    -0.583
6     1.609     0.800     0.034
6     0.859     1.926     0.411
6    -0.564     2.042    -0.051
6    -1.445     0.995     0.242
8    -0.915    -0.056     0.928
6    -2.830     1.037    -0.103
6    -3.247     2.169    -0.831
6    -2.334     3.191    -1.169
6    -1.013     3.159    -0.805
6    -4.622     2.262    -1.275
6    -5.509     1.271    -1.042
6    -5.117     0.122    -0.304
6    -3.801    -0.016     0.202
6    -3.518    -1.175     0.988
6    -4.483    -2.135     1.192
6    -5.757    -2.008     0.668
6    -6.069    -0.881    -0.062
6     1.488     2.962     1.162
6     2.837     2.892     1.393
6     3.630     1.836     0.872
6     3.028     0.763     0.180
6     3.891    -0.297    -0.363
6     3.450    -1.419    -1.091
6     4.332    -2.354    -1.589
6     5.714    -2.224    -1.391
6     6.166    -1.172    -0.684
6     5.291    -0.200    -0.153
6     5.835     0.928     0.571
6     5.045     1.880     1.068
N#Cc1c2[C@@H]3c4ccccc4[C@H](c2cc2c1[C@@H]1c4ccccc4[C@H]2c2c1cccc2)c1c3cccc1
7     0.136     0.009    -3.757
6     0.047     0.043    -2.611
6     0.007     0.075    -1.178
6     1.199     0.048    -0.453
6     2.594    -0.014    -1.076
6     3.259    -1.235    -0.444
6     3.775    -2.329    -1.107
6     4.344    -3.363    -0.364
6     4.390    -3.295     1.013
6     3.871    -2.194     1.686
6     3.293    -1.172     0.951
6     2.635     0.082     1.507
6     1.205     0.051     0.941
6    -0.003     0.015     1.667
6    -1.197     0.051     0.916
6    -1.200     0.098    -0.470
6    -2.599     0.085    -1.083
6    -3.352     1.253    -0.447
6    -4.009     2.271    -1.106
6    -4.703     3.225    -0.362
6    -4.721     3.160     1.011
6    -4.036     2.147     1.682
6    -3.363     1.186     0.950
6    -2.613    -0.021     1.499
6    -3.256    -1.244     0.843
6    -3.264    -1.176    -0.544
6    -3.855    -2.172    -1.305
6    -4.431    -3.254    -0.652
6    -4.397    -3.341     0.723
6    -3.801    -2.336     1.493
6     3.352     1.256     0.855
6     3.342     1.202    -0.536
6     3.993     2.164    -1.280
6     4.660     3.193    -0.614
6     4.666     3.252     0.760
6     4.010     2.282     1.517
Cl[C@]12C[C@]([C@@H]3[C@H]1C[C@H]1[C@@H](C3)[C@@]3(C[C@@]1(Cl)c1c3nc3c(n1)cccc3)Cl)(c1c2nc2ccccc2n1)Cl
17     2.884     1.656     2.992
6     2.485     1.513     1.282
6     3.507     2.097     0.249
6     2.663     1.593    -0.969
6     1.290     2.260    -0.695
6     1.189     2.229     0.869
6    -0.103     1.605     1.380
6    -1.289     2.260     0.695
6    -1.188     2.230    -0.868
6     0.103     1.606    -1.380
6    -2.485     1.514    -1.282
6    -3.506     2.098    -0.248
6    -2.663     1.593     0.969
17    -3.256     1.925     2.594
6    -2.548     0.132     0.616
6    -2.401     0.091    -0.796
7    -2.159    -1.002    -1.468
6    -2.105    -2.136    -0.678
6    -2.313    -2.099     0.717
7    -2.530    -0.907     1.391
6    -2.291    -3.288     1.460
6    -2.046    -4.465     0.830
6    -1.808    -4.506    -0.533
6    -1.834    -3.373    -1.288
17    -2.884     1.657    -2.992
6     2.548     0.132    -0.616
6     2.401     0.091     0.796
7     2.159    -1.003     1.468
6     2.105    -2.137     0.677
6     1.833    -3.373     1.288
6     1.807    -4.506     0.532
6     2.045    -4.466    -0.831
6     2.291    -3.288    -1.460
6     2.312    -2.099    -0.717
7     2.530    -0.907    -1.391
17     3.256     1.925    -2.594
C[Si]1(C)c2cccc(c2)[Si](C)(C)c2cccc(c2)[Si](c2cc([Si](c3cc1ccc3)(C)C)ccc2)(C)C
6    -2.615    -4.806    -1.196
14    -2.497    -3.358     0.020
6    -3.847    -3.561     1.315
6    -2.792    -1.725    -0.918
6    -2.998    -1.775    -2.324
6    -3.267    -0.608    -3.047
6    -3.376     0.615    -2.377
6    -3.190     0.727    -0.986
6    -2.883    -0.466    -0.285
14    -3.461     2.416    -0.132
6    -3.982     3.681    -1.416
6    -4.863     2.252     1.113
6    -1.904     2.972     0.793
6    -1.921     3.191     2.186
6    -0.740     3.418     2.909
6     0.487     3.399     2.241
6     0.581     3.222     0.832
6    -0.642     3.043     0.140
14     2.327     3.391     0.073
6     3.045     1.776    -0.670
6     2.903     0.482    -0.111
6     3.499    -0.662    -0.661
14     3.306    -2.473    -0.072
6     1.638    -2.846     0.783
6     0.369    -3.008     0.163
6    -0.797    -3.361     0.883
6    -0.678    -3.629     2.276
6     0.562    -3.509     2.911
6     1.686    -3.097     2.174
6     4.712    -2.870     1.107
6     3.496    -3.610    -1.560
6     4.277    -0.499    -1.834
6     4.382     0.745    -2.462
6     3.788     1.856    -1.873
6     3.524     3.985     1.402
6     2.307     4.725    -1.249
C1=CC2=N/C/1=C\c1ccc([nH]1)/C=c\1/cc/c(=C/C3=N/C(=C\c4[nH]c(/C=c/5\[nH]/c(=C\2)/cc5)cc4)/C=C3)/[nH]1
6     4.921    -3.466    -0.003
6     5.894    -2.540    -0.015
6     5.232    -1.243    -0.033
7     3.899    -1.373    -0.021
6     3.662    -2.750    -0.008
6     2.422    -3.338    -0.004
6     1.135    -2.699     0.083
6     0.688    -1.520     0.662
6    -0.713    -1.536     0.633
6    -1.112    -2.725     0.030
7     0.025    -3.412    -0.297
6    -2.392    -3.365    -0.159
6    -3.625    -2.770    -0.084
6    -4.897    -3.453    -0.084
6    -5.877    -2.548     0.011
6    -5.281    -1.231     0.051
6    -5.913    -0.007     0.055
6    -5.232     1.243     0.033
7    -3.899     1.374     0.021
6    -3.662     2.750     0.008
6    -2.422     3.338     0.004
6    -1.135     2.699    -0.083
7    -0.024     3.412     0.297
6     1.113     2.725    -0.030
6     2.392     3.365     0.159
6     3.625     2.770     0.084
7     3.919     1.421    -0.018
6     5.281     1.231    -0.051
6     5.913     0.007    -0.055
6     5.877     2.548    -0.011
6     4.897     3.453     0.084
6     0.713     1.536    -0.633
6    -0.688     1.520    -0.662
6    -4.921     3.466     0.003
6    -5.894     2.540     0.016
7    -3.919    -1.421     0.018
C1=C=[C-]c2cccc3c2cc2c(cccc2c3)[C-]=C=C=[C-]c2c3cc4c([C-]=1)cccc4cc3ccc2
6     0.713    -2.773    -0.029
6    -0.647    -2.776    -0.101
6    -1.851    -2.657    -0.185
6    -3.268    -2.543    -0.210
6    -3.996    -3.710    -0.012
6    -5.378    -3.692     0.209
6    -6.038    -2.490     0.281
6    -5.343    -1.251     0.063
6    -3.953    -1.241    -0.259
6    -3.304    -0.008    -0.560
6    -3.986     1.216    -0.263
6    -3.331     2.525    -0.187
6    -4.088     3.682    -0.017
6    -5.483     3.637     0.126
6    -6.115     2.424     0.177
6    -5.379     1.195     0.027
6    -6.043    -0.033     0.141
6    -1.911     2.656    -0.100
6    -0.713     2.773     0.029
6     0.647     2.776     0.101
6     1.851     2.657     0.185
6     3.268     2.543     0.209
6     3.952     1.241     0.259
6     3.304     0.008     0.560
6     3.986    -1.216     0.263
6     3.331    -2.524     0.187
6     1.911    -2.656     0.100
6     4.088    -3.682     0.017
6     5.483    -3.637    -0.125
6     6.115    -2.424    -0.177
6     5.379    -1.195    -0.027
6     6.043     0.033    -0.141
6     5.343     1.250    -0.063
6     6.038     2.490    -0.281
6     5.378     3.692    -0.209
6     3.996     3.710     0.012
C1=C=[C-]c2cccc3c2cc2c(cccc2c3)[C-]=C=C=[C-]c2c3cc4c([C-]=1)cccc4cc3ccc2
6    -0.699     2.508    -0.054
6     0.673     2.498    -0.025
6     1.878     2.489     0.029
6     3.298     2.471     0.049
6     4.013     3.648     0.052
6     5.405     3.650     0.020
6     6.101     2.498    -0.032
6     5.421     1.238    -0.026
6     3.999     1.216     0.039
6     3.322    -0.003     0.056
6     4.020    -1.210     0.030
6     3.318    -2.481     0.050
6     4.047    -3.658     0.039
6     5.445    -3.628    -0.025
6     6.127    -2.460    -0.071
6     5.432    -1.211    -0.029
6     6.110     0.027    -0.068
6     1.903    -2.514     0.075
6     0.699    -2.508     0.054
6    -0.673    -2.498     0.025
6    -1.878    -2.489    -0.029
6    -3.298    -2.471    -0.049
6    -3.999    -1.216    -0.039
6    -3.323     0.003    -0.056
6    -4.020     1.210    -0.030
6    -3.318     2.481    -0.050
6    -1.903     2.514    -0.075
6    -4.047     3.658    -0.039
6    -5.445     3.628     0.025
6    -6.127     2.460     0.071
6    -5.432     1.211     0.029
6    -6.110    -0.027     0.068
6    -5.421    -1.238     0.026
6    -6.101    -2.498     0.032
6    -5.406    -3.650    -0.020
6    -4.013    -3.648    -0.052
c1ccc2c(-c3nc4ccccc4nc3-c3c(C42c2ccccc2-c2c4cccc2)cccc3)c1
6    -0.182    -2.787     2.977
6    -1.494    -2.483     2.783
6    -1.840    -1.457     1.909
6    -0.901    -0.727     1.200
6     0.438    -1.059     1.376
6     1.598    -0.474     0.671
7     2.611    -1.309     0.470
6     3.797    -0.831     0.005
6     4.905    -1.726    -0.212
6     6.122    -1.153    -0.468
6     6.294     0.237    -0.550
6     5.250     1.118    -0.438
6     3.966     0.563    -0.172
7     2.895     1.390    -0.046
6     1.726     0.908     0.334
6     0.635     1.925     0.342
6    -0.732     1.669     0.111
6    -1.387     0.270     0.100
6    -2.913     0.346     0.208
6    -3.675     0.996     1.186
6    -5.044     0.835     1.189
6    -5.651     0.038     0.242
6    -4.919    -0.604    -0.734
6    -3.534    -0.433    -0.750
6    -2.495    -0.965    -1.652
6    -1.265    -0.486    -1.256
6    -0.143    -0.733    -2.028
6    -0.274    -1.541    -3.163
6    -1.502    -2.078    -3.499
6    -2.627    -1.775    -2.780
6    -1.548     2.765    -0.188
6    -1.087     4.062    -0.155
6     0.222     4.318     0.195
6     1.065     3.255     0.423
6     0.775    -2.086     2.300
c1cc2ccc1Cc1ccc(cc1)Cc1ccc(cc1)Cc1ccc(Cc3ccc(C2)cc3)cc1
6     1.857    -3.575     1.164
6     3.015    -2.816     1.167
6     3.625    -2.422    -0.021
6     3.029    -2.815    -1.218
6     1.890    -3.602    -1.220
6     1.270    -4.002    -0.045
6     0.033    -4.866    -0.046
6    -1.246    -4.049    -0.012
6    -1.830    -3.595    -1.195
6    -2.968    -2.816    -1.168
6    -3.578    -2.468     0.032
6    -3.005    -2.930     1.221
6    -1.857    -3.712     1.191
6    -4.787    -1.562     0.052
6    -4.386    -0.100     0.009
6    -4.111     0.539    -1.200
6    -3.656     1.848    -1.206
6    -3.493     2.558    -0.025
6    -3.794     1.933     1.183
6    -4.236     0.610     1.191
6    -2.950     3.972    -0.068
6    -1.438     3.971    -0.051
6    -0.758     3.903     1.153
6     0.624     3.892     1.209
6     1.375     3.984     0.027
6     2.891     3.997     0.064
6     3.461     2.594     0.044
6     3.686     1.902     1.235
6     4.145     0.596     1.235
6     4.416    -0.062     0.032
6     4.839    -1.511    -0.001
6     4.208     0.637    -1.160
6     3.727     1.936    -1.160
6     0.695     4.030    -1.178
6    -0.691     4.001    -1.236
c1cc2c3cccc4c3c3c5c2c(c1)c1cccc2c1n5c1c3c3c4cccc3c3c1c2ccc3
6    -3.784     3.951     0.814
6    -4.248     2.504     0.524
6    -3.305     1.445    -0.097
6    -3.625    -0.179    -0.133
6    -4.897    -0.838     0.459
6    -4.973    -2.362     0.710
6    -3.722    -3.250     0.473
6    -2.415    -2.687    -0.127
6    -2.478    -1.167    -0.556
6    -1.186    -0.556    -1.149
6    -0.895     0.936    -1.097
6    -1.868     1.967    -0.490
6    -1.295     3.360    -0.061
6    -2.300     4.343     0.566
6     0.348     3.555    -0.061
6     1.075     4.761     0.567
6     2.599     4.747     0.816
6     3.448     3.495     0.509
6     2.799     2.233    -0.105
6     1.285     2.354    -0.468
7     0.615     1.134    -1.085
6     1.273    -0.239    -1.053
6     0.181    -1.290    -1.118
6     0.369    -2.692    -0.490
6    -0.948    -3.475    -0.084
6    -0.710    -4.854     0.563
6     0.703    -5.389     0.877
6     1.938    -4.500     0.633
6     1.813    -3.095    -0.027
6     3.014    -1.966    -0.067
6     2.669    -0.486    -0.477
6     3.550     0.752    -0.111
6     4.956     0.461     0.427
6     5.449    -0.990     0.642
6     4.463    -2.171     0.457
c1cc2Cc3cccc(c3)Cc3cccc(c3)Cc3cc(Cc4cc(Cc(c1)c2)ccc4)ccc3
6    -1.181     3.258    -1.870
6    -2.218     2.874    -1.020
6    -2.094     2.911     0.367
6    -3.241     2.508     1.284
6    -4.005     1.308     0.768
6    -5.088     1.476    -0.089
6    -5.741     0.405    -0.663
6    -5.309    -0.868    -0.352
6    -4.245    -1.092     0.530
6    -3.614     0.008     1.080
6    -3.778    -2.496     0.847
6    -2.503    -2.871     0.118
6    -2.430    -2.767    -1.260
6    -1.301    -3.092    -1.991
6    -0.182    -3.487    -1.252
6    -0.211    -3.633     0.128
6    -1.392    -3.358     0.811
6     1.042    -4.089     0.876
6     2.284    -3.319     0.482
6     2.663    -2.147     1.134
6     3.775    -1.427     0.711
6     4.199    -0.146     1.404
6     3.917     1.154     0.652
6     2.937     2.037     1.065
6     2.665     3.198     0.323
6     1.512     4.126     0.691
6     0.176     3.709     0.086
6     0.009     3.650    -1.284
6    -0.886     3.351     0.895
6     3.419     3.460    -0.788
6     4.438     2.620    -1.233
6     4.657     1.456    -0.466
6     4.503    -1.894    -0.362
6     4.165    -3.064    -1.040
6     3.057    -3.759    -0.583
c1ccc2c(c1)c1cc3cc4c(cc3cc1c1c2cccc1)c1ccccc1c1c4cccc1
6    -4.894     2.807    -2.076
6    -6.061     2.443    -1.423
6    -6.057     1.324    -0.624
6    -4.895     0.563    -0.438
6    -3.697     0.937    -1.093
6    -3.739     2.069    -1.919
6    -2.431     0.266    -0.700
6    -1.248     0.292    -1.441
6    -0.000     0.000    -0.786
6     1.248    -0.292    -1.441
6     2.431    -0.266    -0.700
6     2.413     0.339     0.605
6     1.217     0.341     1.321
6    -0.000    -0.000     0.644
6    -1.217    -0.341     1.321
6    -2.413    -0.339     0.605
6    -3.674    -1.000     1.042
6    -4.885    -0.597     0.454
6    -6.058    -1.310     0.721
6    -6.057    -2.383     1.580
6    -4.867    -2.780     2.166
6    -3.694    -2.112     1.895
6     3.674     1.000     1.042
6     3.694     2.112     1.895
6     4.867     2.780     2.166
6     6.058     2.383     1.580
6     6.058     1.310     0.721
6     4.885     0.597     0.454
6     4.895    -0.563    -0.438
6     3.697    -0.937    -1.093
6     3.739    -2.069    -1.919
6     4.894    -2.807    -2.076
6     6.061    -2.442    -1.424
6     6.057    -1.324    -0.624
c1ccc2c(c1)c1cc3cc4c(cc3cc1c1c2cccc1)c1ccccc1c1c4cccc1
6     4.985     3.069     1.675
6     6.158     2.336     1.542
6     6.130     1.134     0.876
6     4.930     0.624     0.338
6     3.735     1.360     0.474
6     3.802     2.594     1.148
6     2.445     0.739     0.082
6     1.244     1.435    -0.060
6     0.018     0.704    -0.080
6    -1.223     1.326    -0.351
6    -2.424     0.664    -0.244
6    -2.428    -0.678     0.259
6    -1.213    -1.318     0.451
6     0.023    -0.690     0.221
6     1.270    -1.401     0.271
6     2.437    -0.703    -0.034
6     3.684    -1.339    -0.493
6     4.910    -0.668    -0.360
6     6.069    -1.219    -0.921
6     6.036    -2.418    -1.592
6     4.821    -3.089    -1.736
6     3.667    -2.549    -1.220
6    -3.712    -1.319     0.566
6    -3.778    -2.631     1.066
6    -4.960    -3.213     1.401
6    -6.152    -2.522     1.247
6    -6.118    -1.232     0.754
6    -4.924    -0.615     0.390
6    -4.912     0.716    -0.237
6    -3.690     1.311    -0.604
6    -3.718     2.508    -1.342
6    -4.912     3.112    -1.679
6    -6.096     2.575    -1.261
6    -6.105     1.396    -0.547
c1ccc2c(c1)[C@@H]1c3c([C@H]2c2c1cccc2)cc1c(c3)[C@@H]2c3c([C@H]1c1c2cccc1)cccc3
6    -4.549    -3.249    -0.728
6    -4.580    -3.240     0.650
6    -3.966    -2.220     1.363
6    -3.339    -1.192     0.679
6    -3.333    -1.188    -0.700
6    -3.920    -2.229    -1.420
6    -2.610     0.021    -1.297
6    -1.204    -0.023    -0.713
6    -1.201    -0.025     0.681
6    -2.607    -0.009     1.283
6    -3.267     1.239     0.709
6    -3.250     1.261    -0.677
6    -3.751     2.353    -1.360
6    -4.262     3.420    -0.637
6    -4.291     3.391     0.730
6    -3.787     2.302     1.419
6    -0.013    -0.004     1.392
6     1.194    -0.008     0.683
6     1.190    -0.031    -0.720
6    -0.007    -0.028    -1.431
6     2.612    -0.029    -1.302
6     3.276    -1.255    -0.674
6     3.263    -1.242     0.720
6     2.584     0.005     1.290
6     3.302     1.203     0.684
6     3.306     1.184    -0.713
6     3.929     2.192    -1.419
6     4.542     3.234    -0.717
6     4.530     3.251     0.655
6     3.910     2.242     1.364
6     3.788    -2.287     1.435
6     4.331    -3.357     0.745
6     4.352    -3.367    -0.625
6     3.827    -2.315    -1.352
O=C1N[C@@H]2[C@@H]3N1Cc1c(ccc(c1CN3C(=O)N2)C#Cc1ccncc1)C#Cc1ccncc1
8     3.209     2.017    -0.521
6     2.152     2.511    -0.183
7     1.624     3.701    -0.588
6     0.255     3.839    -0.190
6     0.093     2.773     0.941
7     1.274     1.955     0.721
6     1.430     0.637     1.294
6     0.610    -0.439     0.604
6     1.254    -1.524    -0.007
6     0.496    -2.520    -0.624
6    -0.876    -2.454    -0.636
6    -1.528    -1.378    -0.032
6    -0.788    -0.350     0.574
6    -1.496     0.823     1.215
7    -1.149     2.115     0.628
6    -1.525     2.385    -0.683
8    -2.425     1.838    -1.271
7    -0.701     3.354    -1.164
6    -2.969    -1.358    -0.013
6    -4.153    -1.373     0.016
6    -5.588    -1.296     0.048
6    -6.395    -2.277    -0.511
6    -7.769    -2.125    -0.447
7    -8.372    -1.088     0.118
6    -7.592    -0.155     0.638
6    -6.223    -0.210     0.644
6     2.684    -1.610    -0.017
6     3.873    -1.627    -0.039
6     5.301    -1.555    -0.025
6     6.092    -2.479    -0.686
6     7.461    -2.344    -0.612
7     8.086    -1.407     0.065
6     7.323    -0.537     0.702
6     5.945    -0.557     0.674
O=C1N[C@@H]2[C@@H]3N1Cc1c(ccc(c1CN3C(=O)N2)C#Cc1cccnc1)C#Cc1cccnc1
8     3.385    -2.178     0.366
6     2.286    -2.646     0.091
7     1.788    -3.854     0.468
6     0.417    -4.032     0.075
6     0.205    -2.884    -0.977
7     1.327    -2.025    -0.666
6     1.468    -0.715    -1.260
6     0.595     0.329    -0.582
6     1.192     1.451    -0.001
6     0.393     2.442     0.602
6    -0.973     2.321     0.608
6    -1.587     1.201     0.039
6    -0.805     0.185    -0.545
6    -1.485    -1.023    -1.160
7    -1.067    -2.314    -0.613
6    -1.416    -2.680     0.677
8    -2.338    -2.197     1.308
7    -0.565    -3.661     1.086
6    -3.043     1.153     0.020
6    -4.210     1.211    -0.009
6    -5.652     1.291    -0.056
6    -6.388     0.630    -1.038
6    -7.762     0.745    -1.038
6    -8.369     1.505    -0.083
7    -7.693     2.165     0.880
6    -6.365     2.041     0.878
6     2.623     1.625    -0.022
6     3.797     1.769    -0.039
6     5.232     1.851    -0.021
6     5.923     3.058     0.118
6     7.306     3.029     0.171
6     7.954     1.827     0.093
7     7.314     0.654    -0.030
6     5.981     0.677    -0.085
O=C1NCCNCCNC(=O)c2cccc(n2)C(=O)NCCNCCNC(=O)c2nc1ccc2
8    -4.180    -0.823    -0.946
6    -3.033    -0.572    -1.310
7    -2.673     0.497    -1.998
6    -3.614     1.549    -2.365
6    -3.939     2.461    -1.191
7    -2.746     3.032    -0.580
6    -3.006     3.428     0.806
6    -3.061     2.234     1.746
7    -1.815     1.500     1.772
6    -1.774     0.220     2.114
8    -2.771    -0.423     2.443
6    -0.419    -0.432     2.108
6    -0.298    -1.773     2.449
6     0.943    -2.350     2.451
6     2.024    -1.583     2.132
6     1.840    -0.249     1.801
7     0.622     0.326     1.786
6     3.008     0.616     1.429
8     4.162     0.181     1.445
7     2.706     1.861     1.093
6     3.690     2.800     0.611
6     4.165     2.486    -0.796
7     3.055     2.407    -1.739
6     3.272     1.452    -2.833
6     3.214     0.023    -2.380
7     1.890    -0.383    -1.934
6     1.710    -1.622    -1.516
8     2.625    -2.438    -1.440
6     0.314    -2.035    -1.141
7    -0.673    -1.159    -1.341
6    -1.922    -1.550    -1.056
6    -2.212    -2.816    -0.582
6    -1.197    -3.715    -0.377
6     0.088    -3.327    -0.670
O=C1NC(=O)c2c3c1cc(Cl)c1c3c(c(c2)Cl)c2c3c1c(Cl)cc1c3c(cc2Cl)C(=O)NC1=O
8     5.634    -2.152    -0.803
6     4.998    -1.183    -0.453
7     5.646    -0.015    -0.035
6     5.013     1.130     0.447
8     5.661     2.067     0.877
6     3.539     1.147     0.393
6     2.830    -0.002    -0.030
6     3.518    -1.162    -0.445
6     2.811    -2.258    -0.873
6     1.420    -2.279    -0.748
17     0.605    -3.648    -1.428
6     0.707    -1.216    -0.192
6     1.420     0.006    -0.022
6     0.713     1.240     0.169
6     1.455     2.300     0.688
6     2.844     2.264     0.795
17     0.688     3.697     1.370
6    -0.713     1.240    -0.169
6    -1.420     0.006     0.022
6    -0.706    -1.216     0.192
6    -1.420    -2.279     0.748
17    -0.605    -3.648     1.428
6    -2.811    -2.258     0.874
6    -3.518    -1.162     0.445
6    -2.830    -0.002     0.030
6    -3.539     1.147    -0.393
6    -2.845     2.264    -0.795
6    -1.456     2.300    -0.688
17    -0.689     3.697    -1.370
6    -5.014     1.129    -0.447
8    -5.661     2.066    -0.877
7    -5.646    -0.015     0.036
6    -4.998    -1.184     0.453
8    -5.634    -2.152     0.804
C1CNCc2cccc3c2SCCSc2c(CNCCN1)cccc2CNCCNCCNC3
6     4.404     1.206     1.391
6     4.117     2.633     0.933
7     2.727     2.938     1.299
6     1.847     2.411     0.116
6     0.396     2.252     0.538
6     0.110     2.189     1.898
6    -1.185     2.069     2.365
6    -2.219     1.980     1.431
6    -1.993     2.036     0.067
6    -0.660     2.160    -0.388
16    -0.329     2.198    -2.141
6     0.493     0.572    -2.363
6    -0.493    -0.572    -2.363
16     0.330    -2.198    -2.141
6     0.660    -2.160    -0.388
6     1.994    -2.036     0.067
6     3.184    -1.990    -0.892
7     4.474    -1.896    -0.214
6     5.503    -1.163    -0.950
6     5.425     0.316    -0.637
7     5.596     0.585     0.807
6     2.219    -1.980     1.431
6     1.185    -2.069     2.365
6    -0.110    -2.189     1.898
6    -0.395    -2.252     0.538
6    -1.847    -2.411     0.116
7    -2.727    -2.937     1.299
6    -4.117    -2.633     0.933
6    -4.404    -1.206     1.391
7    -5.597    -0.585     0.807
6    -5.425    -0.316    -0.638
6    -5.503     1.163    -0.950
7    -4.474     1.896    -0.215
6    -3.184     1.989    -0.892
B1Oc2c3cccc2Cc2cccc4c2OBOc2c(Cc5c(O1)c(C3)ccc5)cccc2C4
5     1.525     0.537     2.347
8     1.794    -0.629     1.716
6     2.402    -1.058     0.542
6     3.379    -0.309    -0.108
6     4.006    -0.857    -1.219
6     3.726    -2.149    -1.676
6     2.750    -2.860    -0.990
6     2.060    -2.336     0.106
6     0.952    -3.141     0.749
6    -0.352    -2.967    -0.017
6    -0.508    -3.523    -1.288
6    -1.651    -3.352    -2.054
6    -2.680    -2.588    -1.500
6    -2.582    -2.022    -0.235
6    -1.415    -2.225     0.499
8    -1.351    -1.814     1.818
5    -1.724    -0.620     2.323
8    -1.772     0.572     1.667
6    -2.392     1.052     0.528
6    -2.057     2.344     0.109
6    -0.941     3.134     0.766
6     0.368     2.962     0.010
6     1.427     2.221     0.510
8     1.325     1.764     1.821
6     2.608     2.038    -0.205
6     3.693     1.119     0.312
6     2.717     2.638    -1.457
6     1.693     3.420    -1.999
6     0.532     3.560    -1.249
6    -2.753     2.872    -0.968
6    -3.730     2.163    -1.660
6    -4.016     0.880    -1.222
6    -3.373     0.316    -0.121
6    -3.680    -1.115     0.277
O=C1NC(=O)c2cccc(c2)C(=O)NC(=O)c2cc(C(=O)NC(=O)c3cc1ccc3)ccc2
8     3.139     0.402    -3.316
6     2.798     0.566    -2.129
7     2.178     1.700    -1.764
6     2.356     2.263    -0.443
8     3.449     2.258     0.046
6     1.147     2.681     0.303
6     1.325     3.398     1.460
6     0.241     3.758     2.244
6    -1.065     3.352     1.905
6    -1.225     2.593     0.708
6    -0.134     2.293    -0.091
6    -2.519     1.977     0.473
8    -3.256     1.606     1.352
7    -2.932     1.767    -0.897
6    -3.807     0.724    -1.174
8    -4.739     0.892    -1.928
6    -3.463    -0.631    -0.630
6    -2.233    -1.011    -0.212
6    -1.896    -2.282     0.056
6    -0.588    -2.649     0.423
8     0.134    -3.393    -0.175
7    -0.023    -1.926     1.560
6     1.381    -1.924     1.980
8     1.677    -2.079     3.054
6     2.332    -1.775     0.761
6     2.100    -0.753    -0.183
6     3.020    -0.433    -1.082
6     4.238    -1.167    -1.116
6     4.441    -2.153    -0.171
6     3.528    -2.382     0.760
6    -2.908    -3.277    -0.069
6    -4.200    -2.910    -0.468
6    -4.501    -1.639    -0.729
c1ccc2-c3ccc(-c4ccccc4-c4ccc(/C=C\c5ccc(-c2c1)cc5)cc4)cc3
6    -5.711     1.808    -0.035
6    -5.009     2.994     0.084
6    -3.620     2.967     0.098
6    -2.918     1.767     0.014
6    -1.422     1.780    -0.003
6    -0.695     2.286     1.067
6     0.693     2.280     1.059
6     1.391     1.777    -0.030
6     2.883     1.780    -0.053
6     3.566     3.001     0.033
6     4.952     3.046    -0.019
6     5.674     1.874    -0.156
6     5.011     0.655    -0.215
6     3.619     0.584    -0.160
6     2.925    -0.746    -0.095
6     2.666    -1.311     1.150
6     1.980    -2.506     1.268
6     1.491    -3.165     0.149
6     0.693    -4.431     0.300
6    -0.655    -4.424     0.185
6    -1.423    -3.138     0.082
6    -1.403    -2.224     1.129
6    -2.131    -1.049     1.063
6    -2.912    -0.748    -0.049
6    -3.636     0.558    -0.090
6    -5.032     0.604    -0.137
6    -2.962    -1.675    -1.084
6    -2.226    -2.852    -1.018
6     1.777    -2.628    -1.097
6     2.501    -1.442    -1.218
6     0.659     1.291    -1.118
6    -0.724     1.286    -1.102
c1cc2cc(c1)Cc1cccc3c1OP1Oc4c(C2)cccc4Cc2c(O1)c(C3)ccc2
6    -0.268    -3.544    -2.107
6    -1.462    -3.248    -1.436
6    -1.488    -2.932    -0.087
6    -0.293    -2.969     0.630
6     0.920    -3.143    -0.011
6     0.914    -3.424    -1.381
6     2.214    -2.905     0.731
6     2.865    -1.628     0.248
6     3.956    -1.697    -0.605
6     4.619    -0.563    -1.085
6     4.180     0.659    -0.595
6     3.092     0.785     0.273
6     2.380    -0.364     0.627
8     1.284    -0.334     1.506
15    -0.169     0.307     1.817
8    -0.978    -0.074     0.428
6    -2.370     0.084     0.219
6    -3.187    -1.065     0.179
6    -2.746    -2.459     0.596
6    -4.515    -0.922    -0.212
6    -5.077     0.302    -0.566
6    -4.259     1.412    -0.470
6    -2.915     1.343    -0.066
6    -2.222     2.683     0.116
6    -0.822     2.873    -0.422
6     0.266     2.491     0.347
8     0.031     1.913     1.601
6     1.572     2.703    -0.058
6     2.713     2.163     0.764
6     1.778     3.326    -1.290
6     0.722     3.744    -2.097
6    -0.577     3.500    -1.638
[SiH3]C#Cc1c2cc3cc4ccccc4cc3cc2c(c2c1cc1ccccc1c2)C#C[SiH3]
14    -1.045    -5.862    -0.226
6    -0.905    -4.052     0.070
6    -0.865    -2.843     0.072
6    -0.870    -1.413     0.086
6     0.365    -0.710     0.094
6     1.592    -1.372     0.099
6     2.810    -0.697     0.064
6     4.055    -1.376     0.057
6     5.257    -0.699     0.026
6     6.528    -1.372     0.022
6     7.687    -0.681    -0.015
6     7.683     0.742    -0.043
6     6.512     1.426    -0.039
6     5.260     0.754    -0.002
6     4.043     1.419    -0.007
6     2.807     0.750     0.033
6     1.579     1.420     0.027
6     0.348     0.746     0.063
6    -0.891     1.437     0.059
6    -2.120     0.719     0.078
6    -2.100    -0.727     0.062
6    -3.334    -1.416    -0.001
6    -4.541    -0.765    -0.004
6    -5.787    -1.468    -0.066
6    -6.968    -0.802    -0.033
6    -6.990     0.615     0.063
6    -5.843     1.330     0.095
6    -4.568     0.677     0.055
6    -3.371     1.370     0.083
6    -0.931     2.861     0.006
6    -1.018     4.064    -0.063
14    -1.274     5.888    -0.177
[OH2+]c1c2cccc1Cc1cccc(c1[OH2+])Cc1c(c(Cc3c(c(C2)ccc3)[OH2+])ccc1)[OH2+]
8    -1.600     1.070    -1.833
6    -2.204     1.455    -0.656
6    -1.816     2.652    -0.060
6    -2.440     3.026     1.129
6    -3.435     2.235     1.704
6    -3.805     1.058     1.079
6    -3.202     0.645    -0.104
6    -3.563    -0.706    -0.707
6    -2.730    -1.809    -0.093
6    -3.131    -2.432     1.070
6    -2.332    -3.369     1.727
6    -1.103    -3.703     1.155
6    -0.671    -3.118    -0.026
6    -1.492    -2.176    -0.647
8    -1.087    -1.573    -1.809
6     0.673    -3.509    -0.608
6     1.829    -2.667    -0.060
6     2.189    -1.462    -0.642
6     3.223    -0.656    -0.117
6     3.543     0.712    -0.678
6     2.694     1.808    -0.076
6     1.450     2.187    -0.623
6     0.644     3.154    -0.045
6    -0.710     3.520    -0.631
6     1.084     3.769     1.110
6     2.323     3.435     1.691
6     3.109     2.472     1.075
8     1.055     1.571    -1.801
6     3.910    -1.136     0.998
6     3.572    -2.330     1.596
6     2.519    -3.087     1.067
8     1.535    -1.041    -1.784
[O-]c1c2cccc1Cc1cccc(c1[O-])Cc1c(c(Cc3c(c(C2)ccc3)[O-])ccc1)[O-]
8    -1.714     0.394    -1.678
6    -2.564     0.471    -0.658
6    -2.813     1.732    -0.080
6    -3.722     1.804     0.959
6    -4.395     0.691     1.405
6    -4.160    -0.536     0.840
6    -3.247    -0.667    -0.168
6    -2.965    -2.045    -0.803
6    -1.762    -2.677    -0.118
6    -1.924    -3.422     1.023
6    -0.839    -3.992     1.667
6     0.428    -3.764     1.182
6     0.647    -3.033     0.036
6    -0.474    -2.471    -0.622
8    -0.293    -1.741    -1.721
6     2.028    -2.903    -0.540
6     2.810    -1.700    -0.093
6     2.552    -0.406    -0.608
6     3.290     0.717    -0.162
6     2.972     2.087    -0.691
6     1.725     2.641     0.038
6     0.453     2.633    -0.589
6    -0.658     3.019     0.101
6    -2.036     2.927    -0.547
6    -0.539     3.456     1.392
6     0.684     3.494     2.005
6     1.819     3.085     1.309
8     0.375     2.241    -1.899
6     4.309     0.529     0.740
6     4.583    -0.745     1.243
6     3.819    -1.830     0.860
8     1.617    -0.215    -1.550
[O-]c1c2cccc1Cc1cccc(c1O)Cc1c(c(Cc3c(c(C2)ccc3)O)ccc1)O
8     0.683    -1.577    -1.655
6     1.075    -2.299    -0.620
6     0.183    -3.229    -0.026
6     0.597    -3.966     1.080
6     1.894    -3.862     1.566
6     2.797    -2.983     0.948
6     2.401    -2.196    -0.129
6     3.362    -1.225    -0.733
6     3.280     0.187    -0.134
6     4.198     0.590     0.815
6     4.167     1.873     1.342
6     3.194     2.767     0.908
6     2.238     2.363    -0.012
6     2.298     1.100    -0.561
8     1.408     0.769    -1.537
6     1.181     3.394    -0.516
6    -0.209     3.175     0.082
6    -1.169     2.428    -0.640
6    -2.436     2.172    -0.096
6    -3.411     1.191    -0.764
6    -3.265    -0.177    -0.137
6    -2.384    -1.137    -0.644
6    -2.209    -2.375    -0.002
6    -1.227    -3.389    -0.578
6    -2.863    -2.653     1.125
6    -3.734    -1.707     1.669
6    -3.950    -0.494     1.062
8    -1.779    -0.866    -1.838
6    -2.786     2.784     1.111
6    -1.858     3.565     1.815
6    -0.583     3.717     1.291
8    -0.898     1.964    -1.893
[O-][C@@H]1[C@H]2O[C@@]32Cc2cccc(c2)Cc2cccc(Cc4cc(C[C@]5([C@H]1O5)C3=O)ccc4)c2
8    -3.389     0.075     2.401
6    -4.066     0.019     1.190
6    -3.759    -1.275     0.477
8    -4.154    -1.437    -0.886
6    -2.721    -1.344    -0.568
6    -1.963    -2.596    -0.808
6    -0.618    -2.615    -0.092
6    -0.562    -2.495     1.290
6     0.654    -2.436     1.966
6     1.807    -2.484     1.212
6     1.797    -2.625    -0.169
6     0.567    -2.718    -0.798
6     3.113    -2.550    -0.929
6     3.820    -1.254    -0.597
6     4.898    -1.256     0.294
6     5.470    -0.080     0.779
6     4.900     1.106     0.333
6     3.849     1.140    -0.562
6     3.172     2.453    -0.948
6     1.840     2.622    -0.219
6     0.629     2.624    -0.915
6    -0.589     2.631    -0.226
6    -1.910     2.504    -0.997
6    -2.705     1.265    -0.649
6    -3.716     1.267     0.434
8    -4.117     1.355    -0.944
6    -2.104    -0.061    -1.054
8    -1.124    -0.086    -1.746
6    -0.556     2.731     1.139
6     0.637     2.847     1.864
6     1.816     2.747     1.157
6     3.330    -0.044    -1.041
Oc1c2cccc1Sc1cccc(c1O)Sc1c(c(Sc3c(c(S2)ccc3)O)ccc1)O
8     0.001    -2.442     1.835
6     0.001    -2.717     0.510
6     1.232    -2.894    -0.162
6     1.258    -3.268    -1.503
6     0.064    -3.431    -2.213
6    -1.147    -3.234    -1.569
6    -1.191    -2.882    -0.227
16    -2.774    -2.799     0.588
6    -3.381    -1.230    -0.004
6    -4.444    -1.197    -0.899
6    -4.996     0.019    -1.314
6    -4.451     1.224    -0.863
6    -3.391     1.203     0.039
6    -2.848    -0.018     0.489
8    -1.801    -0.088     1.346
16    -2.778     2.728     0.723
6    -1.241     2.902    -0.179
6    -0.019     2.733     0.500
6     1.188     2.915    -0.214
16     2.761     2.809     0.623
6     3.386     1.254    -0.006
6     2.884     0.034     0.508
6     3.379    -1.179     0.016
16     2.791    -2.719     0.699
6     4.428    -1.182    -0.912
6     4.979     0.023    -1.348
6     4.445     1.236    -0.915
8     1.912     0.006     1.455
6     1.150     3.227    -1.571
6    -0.064     3.367    -2.235
6    -1.262     3.235    -1.533
8    -0.083     2.380     1.803
Oc1c2cccc1Cc1cccc(c1O)Cc1c(c(Cc3c(c(C2)ccc3)O)ccc1)O
8     0.300    -2.296    -1.958
6     0.175    -2.656    -0.644
6     1.378    -2.766     0.042
6     1.369    -3.129     1.397
6     0.166    -3.368     2.043
6    -1.028    -3.233     1.345
6    -1.060    -2.868    -0.004
6    -2.413    -2.666    -0.651
6    -3.067    -1.399    -0.138
6    -4.083    -1.423     0.793
6    -4.663    -0.237     1.245
6    -4.243     0.983     0.746
6    -3.212     1.052    -0.197
6    -2.638    -0.141    -0.635
8    -1.598    -0.194    -1.524
6    -2.706     2.407    -0.704
6    -1.399     2.782    -0.013
6    -0.154     2.647    -0.647
6     1.039     2.867     0.047
6     2.411     2.645    -0.599
6     3.087     1.360    -0.145
6     2.655     0.130    -0.638
6     3.216    -1.069    -0.176
6     2.713    -2.440    -0.630
6     4.230    -1.015     0.770
6     4.670     0.221     1.257
6     4.106     1.378     0.788
8     1.653     0.172    -1.570
6     0.966     3.284     1.386
6    -0.261     3.477     2.002
6    -1.429     3.213     1.316
8    -0.222     2.294    -1.972
Oc1c2c[c-]cc1Cc1cccc(c1O)Cc1c(c(Cc3c(c(C2)ccc3)O)ccc1)O
8     0.300     1.986     1.857
6     0.368     2.569     0.615
6     1.638     2.744     0.047
6     1.730     3.358    -1.188
6     0.589     3.780    -1.876
6    -0.665     3.590    -1.284
6    -0.798     2.996    -0.036
6    -2.189     2.836     0.570
6    -2.926     1.598     0.082
6    -3.862     1.681    -0.928
6    -4.513     0.535    -1.410
6    -4.190    -0.708    -0.862
6    -3.260    -0.830     0.165
6    -2.656     0.337     0.638
8    -1.793     0.289     1.701
6    -2.888    -2.206     0.696
6    -1.624    -2.739     0.035
6    -0.361    -2.564     0.613
6     0.810    -3.009    -0.011
6     2.194    -2.838     0.603
6     2.914    -1.602     0.091
6     2.650    -0.334     0.650
6     3.250     0.829     0.160
6     2.897     2.203     0.713
6     4.160     0.709    -0.876
6     4.468    -0.533    -1.445
6     3.819    -1.675    -0.953
8     1.800    -0.283     1.725
6     0.691    -3.621    -1.249
6    -0.551    -3.807    -1.857
6    -1.704    -3.366    -1.197
8    -0.301    -1.943     1.845
O=c1[nH]c(=O)c2c1c(C#Cc1ccccc1)c1c(=O)[nH]c(=O)c1c2C#Cc1ccccc1
8    -2.430     2.787     0.103
6    -1.283     2.405     0.053
7    -0.168     3.235     0.078
6     1.024     2.524    -0.023
8     2.124     3.009    -0.086
6     0.633     1.087    -0.052
6    -0.756     1.016    -0.029
6    -1.457    -0.186    -0.047
6    -2.887    -0.221    -0.036
6    -4.075    -0.153    -0.074
6    -5.504    -0.003    -0.054
6    -6.338    -1.101     0.101
6    -7.712    -0.917     0.193
6    -8.244     0.342     0.129
6    -7.429     1.435    -0.059
6    -6.062     1.269    -0.155
6    -0.641    -1.316    -0.057
6    -1.033    -2.750     0.019
8    -2.144    -3.225     0.109
7     0.158    -3.471    -0.010
6     1.272    -2.645    -0.109
8     2.415    -3.023    -0.192
6     0.750    -1.247    -0.092
6     1.453    -0.043    -0.077
6     2.882     0.030    -0.057
6     4.074     0.095    -0.007
6     5.507     0.163     0.049
6     6.169     1.372    -0.079
6     7.551     1.414    -0.058
6     8.276     0.258     0.093
6     7.634    -0.949     0.227
6     6.255    -1.002     0.211
O=C1NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NC1
8     5.505    -1.481     0.089
6     4.994    -0.450    -0.322
7     5.441     0.786     0.022
6     4.645     1.971    -0.231
6     3.465     2.058     0.748
8     3.227     1.134     1.518
7     2.723     3.189     0.708
6     1.445     3.167     1.389
6     0.449     2.359     0.549
8     0.843     1.696    -0.403
7    -0.844     2.385     0.929
6    -1.780     1.592     0.161
6    -2.423     2.422    -0.945
8    -2.187     3.622    -1.068
7    -3.246     1.737    -1.779
6    -3.739     0.418    -1.413
6    -4.858     0.524    -0.373
8    -5.254     1.621    -0.001
7    -5.416    -0.637     0.044
6    -4.744    -1.905    -0.148
6    -3.546    -2.035     0.793
8    -3.243    -1.115     1.543
7    -2.843    -3.190     0.735
6    -1.534    -3.183     1.361
6    -0.557    -2.386     0.494
8    -0.960    -1.732    -0.463
7     0.743    -2.422     0.852
6     1.699    -1.634     0.097
6     2.464    -2.493    -0.906
8     2.209    -3.684    -1.060
7     3.429    -1.858    -1.613
6     3.847    -0.493    -1.340
O1Cc2cccc(c2)Cc2cccc(c2)COCc2cc(Cc3cc(C1)ccc3)ccc2
8    -0.985     4.001    -0.028
6    -1.315     2.871    -0.852
6    -2.562     2.218    -0.328
6    -3.802     2.786    -0.584
6    -5.003     2.217    -0.171
6    -4.919     0.987     0.505
6    -3.700     0.374     0.777
6    -2.523     1.012     0.382
6    -3.623    -0.987     1.441
6    -3.043    -2.041     0.508
6    -3.432    -2.100    -0.828
6    -2.867    -2.985    -1.736
6    -1.858    -3.830    -1.262
6    -1.436    -3.803     0.067
6    -2.052    -2.911     0.948
6    -0.236    -4.627     0.460
8     0.985    -4.001     0.028
6     1.315    -2.871     0.852
6     2.562    -2.218     0.328
6     2.523    -1.012    -0.382
6     3.700    -0.374    -0.777
6     3.623     0.987    -1.441
6     3.043     2.041    -0.508
6     2.052     2.911    -0.947
6     1.436     3.803    -0.067
6     0.236     4.627    -0.460
6     1.858     3.830     1.262
6     2.867     2.985     1.736
6     3.432     2.099     0.828
6     4.919    -0.987    -0.505
6     5.003    -2.217     0.171
6     3.802    -2.786     0.584
Cc1cc2cc(c1)Cc1cccc(c1O)Cc1cc(Cc3c(c(C2)ccc3)O)cc(c1)C
6    -0.062     2.009     3.413
6     0.017     2.254     1.815
6     1.233     2.372     1.156
6     1.208     2.616    -0.218
6     0.053     2.796    -0.944
6    -1.185     2.557    -0.266
6    -1.209     2.347     1.041
6    -2.551     2.467    -0.989
6    -3.250     1.187    -0.691
6    -4.534     1.261    -0.073
6    -5.143     0.086     0.266
6    -4.513    -1.208     0.033
6    -3.241    -1.199    -0.580
6    -2.688    -0.033    -0.924
8    -1.447    -0.015    -1.613
6    -2.551    -2.577    -0.891
6    -1.208    -2.616    -0.218
6    -0.053    -2.796    -0.944
6     1.184    -2.557    -0.266
6     2.551    -2.467    -0.988
6     3.250    -1.187    -0.691
6     2.688     0.033    -0.924
6     3.241     1.199    -0.580
6     2.551     2.577    -0.891
6     4.513     1.208     0.033
6     5.143    -0.086     0.266
6     4.534    -1.261    -0.073
8     1.448     0.015    -1.613
6     1.209    -2.347     1.041
6    -0.017    -2.254     1.815
6    -1.233    -2.372     1.156
6     0.061    -2.009     3.413
Cc1cc2Cc3cc(C)cc(c3)Cc3cc(cc(Cc4cc(Cc(c1)c2)cc(C)c4)c3)C
6    -0.110     1.221    -3.819
6    -0.064     1.801    -2.429
6    -1.231     2.084    -1.737
6    -1.232     2.526    -0.424
6    -2.531     2.697     0.336
6    -3.227     1.415     0.695
6    -4.580     1.383     0.944
6    -5.283     0.207     1.219
6    -6.794     0.220     1.419
6    -4.556    -0.972     1.227
6    -3.204    -0.998     1.032
6    -2.536     0.204     0.769
6    -2.422    -2.327     1.096
6    -1.158    -2.410     0.270
6    -1.220    -2.639    -1.088
6    -0.099    -2.793    -1.883
6     1.141    -2.683    -1.225
6     1.254    -2.471     0.146
6     2.604    -2.405     0.815
6     3.299    -1.046     0.842
6     2.617     0.128     0.570
6     3.246     1.362     0.623
6     2.527     2.673     0.241
6     1.187     2.485    -0.455
6     1.152     2.004    -1.760
6    -0.014     2.715     0.180
6     4.585     1.421     0.971
6     5.312     0.275     1.221
6     6.795     0.344     1.499
6     4.650    -0.939     1.180
6     0.085    -2.335     0.853
6    -0.193    -3.151    -3.328
C[C@@H]1c2cccc(c2)[C@H](C)c2cccc(c2)[C@@H](c2cc([C@@H](c3cc1ccc3)C)ccc2)C
6     2.378    -2.926     1.946
6     2.520    -2.544     0.473
6     3.312    -1.247     0.362
6     4.676    -1.222     0.205
6     5.400    -0.042     0.113
6     4.702     1.148     0.185
6     3.333     1.206     0.342
6     2.656    -0.013     0.429
6     2.585     2.521     0.417
6     2.478     2.956     1.884
6     1.253     2.454    -0.315
6     1.231     2.310    -1.695
6     0.052     2.218    -2.409
6    -1.140     2.287    -1.710
6    -1.193     2.454    -0.338
6     0.019     2.528     0.328
6    -2.529     2.549     0.348
6    -3.307     1.242     0.289
6    -2.669     0.002     0.289
6    -3.350    -1.204     0.277
6    -2.607    -2.533     0.309
6    -1.259    -2.461    -0.366
6    -0.046    -2.507     0.336
6     1.200    -2.453    -0.270
6     1.214    -2.303    -1.656
6     0.056    -2.230    -2.403
6    -1.149    -2.340    -1.753
6    -2.532    -3.028     1.761
6    -4.737    -1.132     0.269
6    -5.421     0.064     0.262
6    -4.683     1.230     0.278
6    -2.443     3.017     1.811
CN1CC[C@@]23[C@]41c1cccc5c1c([C@]4(O)[C@@H](C2)c1c(C3=O)cc2c(n1)cccc2)ccc5
6    -4.241     0.658     0.117
7    -3.477    -0.562     0.374
6    -3.874    -1.664    -0.498
6    -2.816    -2.751    -0.285
6    -1.561    -1.941     0.172
6    -2.021    -0.437     0.224
6    -1.559     0.489    -0.896
6    -1.684     0.436    -2.263
6    -1.184     1.513    -3.031
6    -0.620     2.615    -2.466
6    -0.474     2.705    -1.068
6    -0.931     1.605    -0.320
6    -0.794     1.511     1.071
6    -1.338     0.175     1.514
8    -2.235     0.300     2.606
6    -0.274    -0.904     1.887
6    -1.038    -2.191     1.603
6     0.950    -0.859     1.012
6     0.871    -1.399    -0.304
6    -0.385    -2.058    -0.771
8    -0.432    -2.639    -1.838
6     1.969    -1.329    -1.117
6     3.166    -0.785    -0.619
6     3.175    -0.347     0.724
7     2.060    -0.368     1.518
6     4.394     0.102     1.281
6     5.532     0.103     0.526
6     5.514    -0.308    -0.808
6     4.357    -0.717    -1.382
6    -0.218     2.539     1.754
6     0.201     3.675     1.034
6     0.087     3.766    -0.321
CC1(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(c2[nH]c(C(c3[nH]c1cc3)(C)C)cc2)(C)C
6     4.234    -2.111     0.907
6     3.144    -1.800    -0.132
6     3.490    -2.556    -1.438
6     1.808    -2.343     0.336
6     1.514    -3.212     1.345
6     0.160    -3.622     1.190
6    -0.331    -2.989     0.092
7     0.673    -2.202    -0.427
6    -1.723    -3.018    -0.517
6    -1.665    -2.971    -2.054
6    -2.405    -4.333    -0.107
6    -2.523    -1.854     0.009
6    -3.535    -1.784     0.940
6    -3.877    -0.432     1.120
6    -3.087     0.332     0.299
7    -2.278    -0.554    -0.376
6    -3.166     1.783    -0.082
6    -1.808     2.404    -0.358
7    -0.710     2.175     0.437
6     0.339     2.994     0.034
6     1.720     2.969     0.654
6     2.535     1.848     0.055
7     2.280     0.509     0.343
6     3.130    -0.313    -0.342
6     3.944     0.541    -1.101
6     3.564     1.885    -0.839
6     1.644     2.805     2.190
6     2.424     4.298     0.369
6    -0.136     3.734    -1.006
6    -1.476     3.365    -1.255
6    -4.042     1.898    -1.339
6    -3.838     2.567     1.057
C1COCCOc2ccccc2OCCOCCOCCOc2c(OCCO1)cccc2
6    -0.762     4.262     0.300
6     0.602     4.274    -0.251
8     0.882     3.040    -0.867
6     2.091     3.045    -1.685
6     3.342     2.711    -0.909
8     3.331     1.280    -0.671
6     4.416     0.766    -0.058
6     5.489     1.512     0.450
6     6.574     0.898     1.042
6     6.589    -0.470     1.186
6     5.527    -1.257     0.677
6     4.475    -0.647     0.042
8     3.410    -1.317    -0.520
6     3.551    -2.773    -0.640
6     2.449    -3.265    -1.530
8     1.128    -3.204    -0.988
6     0.762    -4.262    -0.300
6    -0.602    -4.274     0.251
8    -0.882    -3.040     0.867
6    -2.091    -3.045     1.685
6    -3.342    -2.711     0.909
8    -3.331    -1.280     0.671
6    -4.416    -0.766     0.058
6    -4.475     0.647    -0.042
8    -3.410     1.317     0.520
6    -3.551     2.773     0.640
6    -2.449     3.265     1.530
8    -1.128     3.204     0.988
6    -5.527     1.257    -0.677
6    -6.589     0.470    -1.186
6    -6.574    -0.898    -1.042
6    -5.490    -1.512    -0.450
C1COCCOc2cccc(c2)OCCOCCOCCOc2cc(OCCO1)ccc2
6    -1.119     4.937     0.520
6    -0.184     4.989    -0.637
8     0.869     4.044    -0.428
6     1.739     3.944    -1.551
6     2.516     2.653    -1.450
8     3.455     2.779    -0.365
6     4.024     1.644     0.107
6     4.844     1.725     1.221
6     5.398     0.560     1.742
6     5.126    -0.692     1.206
6     4.320    -0.792     0.053
6     3.821     0.404    -0.510
8     4.062    -2.024    -0.418
6     3.146    -2.182    -1.512
6     2.677    -3.591    -1.475
8     1.782    -3.724    -0.388
6     1.152    -5.009    -0.367
6     0.180    -5.023     0.763
8    -0.827    -4.035     0.472
6    -1.848    -4.020     1.460
6    -2.596    -2.731     1.377
8    -3.426    -2.757     0.192
6    -3.992    -1.587    -0.216
6    -3.822    -0.381     0.474
6    -4.323     0.805    -0.066
8    -4.099     2.013     0.472
6    -3.231     2.149     1.614
6    -2.696     3.541     1.620
8    -1.787     3.670     0.530
6    -5.093     0.768    -1.230
6    -5.317    -0.436    -1.855
6    -4.760    -1.631    -1.380
Brc1cc2Cc3cc(Br)cc(c3)Cc3cc(cc(Cc4cc(Cc(c1)c2)cc(Br)c4)c3)Br
35    -6.077     3.294     0.407
6    -4.643     2.048     0.209
6    -4.301     1.261     1.288
6    -3.250     0.372     1.146
6    -2.831    -0.558     2.296
6    -1.305    -0.624     2.380
6    -0.606    -1.794     2.640
6     0.767    -1.754     2.695
35     1.704    -3.407     2.926
6     1.497    -0.604     2.512
6     0.794     0.585     2.266
6    -0.573     0.567     2.230
6     1.606     1.862     1.959
6     2.578     1.594     0.799
6     3.742     2.332     0.658
6     4.504     2.171    -0.481
6     4.178     1.279    -1.467
6     2.996     0.534    -1.352
6     2.681    -0.517    -2.403
6     1.173    -0.873    -2.442
6     0.238     0.169    -2.539
6    -1.120    -0.059    -2.514
6    -2.163     1.072    -2.476
6    -2.947     1.070    -1.154
6    -3.997     1.986    -0.998
6    -2.604     0.282    -0.073
6    -1.578    -1.383    -2.474
6    -0.663    -2.403    -2.433
35    -1.267    -4.207    -2.340
6     0.701    -2.174    -2.419
6     2.229     0.703    -0.210
35     6.076     3.246    -0.640
c1ccc2c(c1)c1nc3c4ccccc4c4n3[BH-]3n1c2nc1-c2ccccc2-c([n+]31)n4
6    -2.685    -4.709    -1.090
6    -3.803    -3.885    -1.035
6    -3.739    -2.617    -0.489
6    -2.530    -2.193     0.053
6    -1.391    -3.038    -0.002
6    -1.467    -4.296    -0.583
6    -0.267    -2.275     0.520
7     1.057    -2.441     0.346
6     1.844    -1.357     0.475
6     3.175    -1.073    -0.039
6     4.194    -1.897    -0.506
6     5.360    -1.294    -0.932
6     5.511     0.092    -0.957
6     4.489     0.926    -0.534
6     3.334     0.338    -0.040
6     2.102     0.907     0.487
7     1.356    -0.158     0.911
5     0.024    -0.019     1.568
7    -0.802    -1.099     0.978
6    -2.103    -0.920     0.588
7    -2.655     0.299     0.461
6    -1.833     1.359     0.587
6    -1.959     2.701     0.026
6    -3.049     3.374    -0.524
6    -2.817     4.624    -1.052
6    -1.553     5.198    -1.059
6    -0.450     4.521    -0.561
6    -0.662     3.269     0.000
6     0.257     2.266     0.534
7    -0.531     1.245     0.984
7     1.591     2.152     0.369
c1ccc2c(c1)c1nc3=[N+]4[BH-]5n1c2n[c+]1[N+]5=c(c2c1cccc2)nc4c1c3cccc1
6     5.425    -0.822    -0.985
6     5.059    -2.167    -0.949
6     3.801    -2.565    -0.508
6     2.939    -1.589    -0.028
6     3.335    -0.227    -0.019
6     4.568     0.168    -0.539
6     2.214     0.537     0.512
7     1.929     1.843     0.406
6     0.634     2.192     0.570
7    -0.318     1.319     1.021
5     0.009    -0.029     1.595
7     1.299    -0.387     0.929
6     1.583    -1.654     0.484
7     0.625    -2.586     0.326
6    -0.653    -2.186     0.501
7    -0.979    -0.946     0.981
6    -2.230    -0.552     0.597
6    -2.868    -1.725     0.027
6    -1.880    -2.745    -0.023
6    -2.175    -3.972    -0.605
6    -3.456    -4.176    -1.103
6    -4.411    -3.171    -1.048
6    -4.134    -1.933    -0.497
7    -2.568     0.756     0.493
6    -1.585     1.661     0.624
6    -1.475     3.005     0.073
6    -0.094     3.322     0.027
6     0.351     4.470    -0.616
6    -0.588     5.301    -1.176
6    -1.943     5.003    -1.106
6    -2.411     3.854    -0.495
c1ccc2c(c1)c1[n-]c3n4[BH-]5n1c2[n-]c1n5c(c2c1cccc2)[n-]c4c1c3cccc1
6     2.056    -4.953     1.161
6     3.278    -4.300     1.063
6     3.390    -3.064     0.453
6     2.236    -2.489    -0.073
6     0.991    -3.166     0.012
6     0.894    -4.396     0.662
6    -0.020    -2.278    -0.532
7    -1.355    -2.290    -0.355
6    -1.998    -1.119    -0.462
7    -1.370     0.016    -0.889
5    -0.044     0.013    -1.613
7     0.655    -1.188    -1.013
6     1.967    -1.180    -0.643
7     2.681    -0.038    -0.525
6     1.985     1.116    -0.613
7     0.686     1.161    -0.976
6     0.036     2.271    -0.516
6     1.080     3.146     0.003
6     2.284     2.421    -0.048
6     3.463     2.942     0.510
6     3.401     4.209     1.047
6     2.211     4.923     1.097
6     1.025     4.411     0.606
7    -1.293     2.321    -0.332
6    -1.969     1.153    -0.454
6    -3.258     0.753     0.071
6    -3.286    -0.672     0.041
6    -4.412    -1.355     0.475
6    -5.508    -0.617     0.883
6    -5.466     0.776     0.929
6    -4.343     1.476     0.549
c1ccc2c(c1)c1N=c3n4[BH-]5n1c2[N-]c1n5c(c2c1cccc2)N=c4c1c3cccc1
6    -5.476     0.371     0.946
6    -5.251     1.747     0.930
6    -4.033     2.265     0.488
6    -3.077     1.368     0.033
6    -3.348    -0.026     0.041
6    -4.553    -0.521     0.521
6    -2.175    -0.706    -0.472
7    -1.772    -1.982    -0.372
6    -0.466    -2.224    -0.531
7     0.409    -1.280    -0.975
5    -0.040     0.027    -1.504
7    -1.338     0.298    -0.880
6    -1.711     1.536    -0.471
7    -0.840     2.547    -0.340
6     0.468     2.247    -0.492
7     0.903     1.030    -0.959
6     2.177     0.710    -0.556
6     2.726     1.935    -0.024
6     1.663     2.891     0.028
6     1.871     4.159     0.573
6     3.125     4.471     1.021
6     4.174     3.555     0.964
6     3.992     2.265     0.467
7     2.604    -0.557    -0.427
6     1.701    -1.508    -0.556
6     1.693    -2.866    -0.005
6     0.366    -3.311    -0.018
6     0.036    -4.577     0.488
6     1.087    -5.345     0.988
6     2.384    -4.881     1.039
6     2.701    -3.644     0.557
[SiH3]C#C[c-]1c2sc3c(c2c2c1cccc2)sc1c3sc2c1c1c([c-]2C#C[SiH3])cccc1
14    -6.915     4.139    -0.197
6    -6.054     2.523    -0.069
6    -5.386     1.522     0.028
6    -4.536     0.395     0.090
6    -3.170     0.402     0.121
16    -1.938     1.646     0.179
6    -0.705     0.405     0.123
6    -1.262    -0.917     0.059
6    -2.633    -0.928     0.059
6    -3.772    -1.835    -0.013
6    -4.932    -1.023     0.026
6    -6.192    -1.602    -0.035
6    -6.276    -2.982    -0.161
6    -5.145    -3.766    -0.215
6    -3.869    -3.206    -0.131
16    -0.015    -2.144     0.009
6     1.225    -0.911     0.068
6     0.661     0.411     0.133
16     1.889     1.655     0.199
6     3.126     0.420     0.140
6     2.589    -0.917     0.076
6     3.729    -1.822     0.017
6     4.895    -1.013     0.047
6     4.494     0.407     0.112
6     5.368     1.519     0.056
6     6.091     2.475    -0.052
14     7.187     3.937    -0.280
6     6.146    -1.594    -0.012
6     6.226    -2.977    -0.132
6     5.093    -3.763    -0.162
6     3.827    -3.194    -0.090
Oc1c2cccc1Cc1cccc(c1O)Cc1c(c(Cc3cc(C2)ccc3)ccc1)O
8     1.830     0.915     1.997
6     2.414     1.124     0.782
6     2.216     2.367     0.185
6     2.823     2.639    -1.046
6     3.618     1.703    -1.710
6     3.792     0.463    -1.074
6     3.212     0.158     0.149
6     3.377    -1.245     0.722
6     2.366    -2.171     0.093
6     2.655    -2.853    -1.077
6     1.707    -3.630    -1.762
6     0.439    -3.709    -1.201
6     0.098    -3.073    -0.003
6     1.076    -2.296     0.619
8     0.819    -1.625     1.811
6    -1.282    -3.221     0.602
6    -2.283    -2.183     0.122
6    -2.447    -0.943     0.767
6    -3.345     0.004     0.279
6    -3.447     1.393     0.867
6    -2.411     2.312     0.253
6    -1.170     2.527     0.863
6    -0.143     3.220     0.217
6     1.259     3.360     0.819
6    -0.418     3.766    -1.030
6    -1.646     3.631    -1.658
6    -2.625     2.880    -0.998
6    -4.087    -0.317    -0.856
6    -3.969    -1.523    -1.529
6    -3.053    -2.446    -1.012
8    -1.690    -0.745     1.910
O=C1NC(=O)C2=C1S[C@]13C(=O)NC(=O)[C@]3(S2)[C@H]2c3c([C@]1(Br)c1ccccc21)cccc3
8    -3.548     2.347     0.915
6    -3.404     1.176     0.678
7    -4.325     0.354     0.007
6    -3.836    -0.944    -0.102
8    -4.363    -1.875    -0.649
6    -2.504    -0.933     0.617
6    -2.239     0.304     1.038
16    -0.807     0.844     1.834
6     0.480    -0.084     0.917
6     1.609    -0.273     1.956
8     2.131     0.621     2.565
7     1.922    -1.594     2.038
6     1.142    -2.428     1.247
8     1.209    -3.622     1.139
6     0.166    -1.535     0.449
16    -1.470    -2.317     0.763
6     0.501    -1.681    -1.089
6    -0.369    -0.645    -1.768
6    -0.122     0.659    -1.348
6     0.996     0.746    -0.331
35     1.423     2.589     0.114
6     2.231     0.005    -0.835
6     3.540     0.461    -0.798
6     4.560    -0.436    -1.171
6     4.264    -1.722    -1.583
6     2.951    -2.172    -1.611
6     1.936    -1.306    -1.238
6    -0.935     1.699    -1.818
6    -1.932     1.437    -2.688
6    -2.158     0.128    -3.163
6    -1.373    -0.936    -2.719
IC#Cc1ccc(cc1)C#Cc1c(F)cc(c(c1F)C#Cc1ccc(cc1)C#CI)F
53   -11.770    -1.910    -0.029
6    -9.863    -1.250    -0.090
6    -8.757    -0.845     0.000
6    -7.425    -0.306     0.094
6    -6.318    -1.107     0.226
6    -5.061    -0.561     0.251
6    -4.856     0.773     0.134
6    -5.965     1.619     0.014
6    -7.209     1.081    -0.019
6    -3.541     1.350     0.082
6    -2.468     1.873     0.041
6    -1.224     2.560     0.006
6    -1.170     3.938     0.002
9    -2.327     4.616     0.036
6     0.000     4.686    -0.000
6     1.170     3.938    -0.002
6     1.224     2.560    -0.006
6     0.000     1.908     0.000
9    -0.000     0.582    -0.000
6     2.469     1.873    -0.041
6     3.541     1.350    -0.082
6     4.856     0.774    -0.135
6     5.061    -0.561    -0.251
6     6.318    -1.107    -0.226
6     7.425    -0.306    -0.094
6     7.209     1.081     0.019
6     5.965     1.619    -0.014
6     8.757    -0.845    -0.000
6     9.863    -1.250     0.090
53    11.770    -1.910     0.029
9     2.327     4.616    -0.036
IC#Cc1ccc(cc1)C#Cc1c(F)cc(c(c1F)C#Cc1ccc(cc1)C#CI)F
53    11.770     1.911    -0.029
6     9.863     1.250    -0.090
6     8.758     0.845     0.000
6     7.425     0.306     0.094
6     6.319     1.107     0.226
6     5.061     0.561     0.251
6     4.856    -0.774     0.134
6     5.965    -1.619     0.014
6     7.209    -1.081    -0.019
6     3.541    -1.350     0.082
6     2.469    -1.873     0.041
6     1.224    -2.560     0.006
6     1.170    -3.939     0.002
9     2.327    -4.616     0.036
6     0.000    -4.687     0.000
6    -1.170    -3.939    -0.002
6    -1.224    -2.560    -0.006
6     0.000    -1.908    -0.000
9     0.000    -0.582    -0.000
6    -2.469    -1.873    -0.041
6    -3.541    -1.350    -0.082
6    -4.856    -0.774    -0.135
6    -5.061     0.561    -0.251
6    -6.319     1.107    -0.226
6    -7.425     0.306    -0.094
6    -7.209    -1.081     0.019
6    -5.965    -1.619    -0.013
6    -8.758     0.845    -0.000
6    -9.863     1.250     0.090
53   -11.771     1.910     0.029
9    -2.327    -4.616    -0.036
C[C@@H]1CC[C@]2([C@@H](C1)C1=CC(=O)[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C
6    -5.863    -1.700    -2.554
6    -5.516    -1.257    -1.124
6    -6.136     0.116    -0.860
6    -5.695     0.686     0.480
6    -4.169     0.805     0.667
6    -3.514    -0.558     0.354
6    -3.992    -1.155    -0.985
6    -2.000    -0.474     0.407
6    -1.304    -1.491     0.935
6     0.158    -1.578     0.977
8     0.685    -2.538     1.544
6     0.941    -0.491     0.255
6     0.171     0.864     0.420
6    -1.264     0.700    -0.241
6    -2.064     2.029    -0.115
6    -3.583     1.864    -0.265
6    -1.172     0.368    -1.751
6     0.055     1.215     1.920
6     0.927     2.011    -0.272
6     2.434     2.005    -0.037
6     3.046     0.651    -0.424
6     2.481    -0.471     0.505
6     2.830    -0.308     2.001
6     3.081    -1.812     0.015
6     4.598    -1.782    -0.064
6     5.073    -0.706    -1.015
6     4.586     0.706    -0.647
6     4.893     1.615    -1.854
6     5.334     1.263     0.561
8     6.505    -0.690    -1.109
6    -3.914     1.184     2.131
C[C@@H]1CC[C@]2([C@@H](C1)C1=CC(=O)[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C
6    -6.012    -2.082    -2.262
6    -5.629    -1.356    -0.936
6    -6.062     0.103    -0.936
6    -5.682     0.836     0.369
6    -4.151     0.942     0.579
6    -3.555    -0.461     0.456
6    -4.097    -1.351    -0.723
6    -1.991    -0.412     0.396
6    -1.302    -1.461     1.008
6     0.105    -1.519     1.028
8     0.674    -2.435     1.630
6     0.910    -0.446     0.255
6     0.182     0.912     0.315
6    -1.222     0.718    -0.360
6    -2.005     2.052    -0.292
6    -3.527     1.849    -0.484
6    -1.153     0.235    -1.813
6     0.079     1.349     1.806
6     0.958     2.008    -0.430
6     2.454     2.016    -0.052
6     3.081     0.658    -0.386
6     2.461    -0.444     0.542
6     2.785    -0.272     2.039
6     2.993    -1.803     0.112
6     4.556    -1.817    -0.058
6     5.051    -0.732    -1.042
6     4.652     0.670    -0.582
6     5.421     1.053     0.685
6     5.043     1.643    -1.732
8     6.485    -0.863    -1.246
6    -3.879     1.504     1.986
C1=CC2=CC=C3C4=C(C=CC(=C1)[C+]24)O[B@@-]1(O3)OC2=CC=C3[C+]4C2=C(O1)C=CC4=CC=C3
6     6.950    -0.534    -0.081
6     6.418     0.491     0.681
6     5.031     0.708     0.710
6     4.424     1.761     1.478
6     3.061     1.958     1.502
6     2.237     1.112     0.736
6     2.788     0.091    -0.054
6     1.949    -0.701    -0.866
6     2.478    -1.752    -1.640
6     3.839    -1.992    -1.604
6     4.740    -1.167    -0.831
6     6.127    -1.363    -0.825
6     4.187    -0.122    -0.062
8     0.652    -0.463    -0.912
5    -0.002     0.439     0.057
8     0.929     1.306     0.780
8    -0.900     1.322    -0.682
6    -2.196     1.083    -0.748
6    -2.975     1.856    -1.629
6    -4.338     1.626    -1.701
6    -4.981     0.631    -0.873
6    -4.178    -0.121     0.015
6    -2.781     0.098     0.067
6    -1.991    -0.622     0.983
8    -0.688    -0.416     1.042
6    -2.573    -1.558     1.861
6    -3.937    -1.780     1.806
6    -4.781    -1.070     0.872
6    -6.171    -1.253     0.824
6    -6.949    -0.523    -0.069
6    -6.366     0.417    -0.907
C1=CC2=CC=C3C4=C(C=CC(=C1)[C+]24)O[B@@-]1(N3)NC2=CC=C3[C+]4C2=C(O1)C=CC4=CC=C3
6     7.053    -0.531     0.044
6     6.273    -1.318    -0.786
6     4.876    -1.154    -0.835
6     4.038    -1.937    -1.668
6     2.677    -1.760    -1.714
6     2.040    -0.762    -0.940
6     2.859     0.062    -0.100
6     2.293     1.115     0.647
6     3.100     1.960     1.415
6     4.458     1.763     1.466
6     5.082     0.700     0.769
6     6.472     0.471     0.803
6     4.266    -0.135    -0.047
8     0.956     1.324     0.659
5     0.018     0.424     0.026
7     0.689    -0.551    -0.922
7    -0.749    -0.400     1.123
6    -2.067    -0.606     1.090
6    -2.745    -1.563     1.926
6    -4.078    -1.774     1.816
6    -4.897    -1.055     0.887
6    -4.271    -0.076     0.065
6    -2.869     0.141     0.154
6    -2.266     1.085    -0.692
8    -0.951     1.278    -0.704
6    -3.062     1.856    -1.568
6    -4.408     1.644    -1.655
6    -5.056     0.661    -0.862
6    -6.434     0.371    -0.972
6    -7.021    -0.596    -0.185
6    -6.263    -1.296     0.744
C1=CC2=CC=C3C4=C(C=CC(=C1)[C+]24)O[B@@-]1(N3)NC2=C3C(=CC=C4[C+]3C(=CC=C4)C=C2)O1
6     7.104    -0.013    -0.289
6     6.492     0.855     0.612
6     5.096     0.861     0.755
6     4.425     1.731     1.664
6     3.065     1.750     1.789
6     2.238     0.890     1.003
6     2.888    -0.003     0.085
6     2.129    -0.881    -0.708
6     2.764    -1.772    -1.605
6     4.128    -1.794    -1.712
6     4.939    -0.914    -0.940
6     6.346    -0.885    -1.052
6     4.306    -0.020    -0.033
8     0.804    -0.911    -0.638
5    -0.009     0.020     0.169
7     0.894     0.871     1.089
7    -0.793     0.930    -0.775
6    -2.145     0.959    -0.832
6    -2.885     0.075     0.023
6    -2.215    -0.805     0.894
6    -2.931    -1.718     1.689
6    -4.303    -1.755     1.627
6    -5.030    -0.872     0.786
6    -4.306     0.040    -0.030
6    -5.011     0.902    -0.912
6    -6.415     0.847    -0.956
6    -7.120    -0.028    -0.137
6    -6.439    -0.891     0.708
6    -4.250     1.772    -1.742
6    -2.880     1.815    -1.699
8    -0.879    -0.790     1.010
C1=CC2=CC=C3C4=C(C=CC(=C1)[C+]24)O[B@-]1(O3)OC2=CC=C3[C+]4C2=C(O1)C=CC4=CC=C3
6    -6.881    -0.568    -0.144
6    -6.174    -0.436    -1.330
6    -4.785    -0.244    -1.297
6    -4.007    -0.088    -2.484
6    -2.639     0.182    -2.428
6    -2.029     0.330    -1.196
6    -2.746     0.157     0.002
6    -2.137     0.384     1.240
6    -2.839     0.237     2.439
6    -4.173    -0.100     2.394
6    -4.869    -0.263     1.159
6    -6.263    -0.493     1.073
6    -4.134    -0.144    -0.049
8    -0.855     0.767     1.295
5    -0.011     0.573     0.116
8    -0.737     0.688    -1.142
8     0.551    -0.791     0.206
6     1.854    -1.023     0.140
6     2.313    -2.346     0.147
6     3.661    -2.592     0.069
6     4.631    -1.540    -0.017
6     4.148    -0.202    -0.020
6     2.754     0.055     0.056
6     2.291     1.378     0.063
8     0.986     1.636     0.133
6     3.179     2.459    -0.009
6     4.526     2.218    -0.093
6     5.063     0.890    -0.098
6     6.446     0.613    -0.167
6     6.886    -0.688    -0.154
6     6.009    -1.755    -0.057
C1=CC2=CC=C3C4=C(C=CC(=C1)[C+]24)O[B@-]1(N3)NC2=C3C(=CC=C4[C+]3C(=CC=C4)C=C2)O1
6    -6.998     0.610    -0.165
6    -6.254     1.266     0.779
6    -4.892     1.011     0.922
6    -4.085     1.676     1.879
6    -2.754     1.461     1.976
6    -2.073     0.560     1.111
6    -2.864    -0.149     0.147
6    -2.262    -1.055    -0.727
6    -3.050    -1.783    -1.629
6    -4.397    -1.566    -1.715
6    -5.040    -0.622    -0.894
6    -6.420    -0.325    -0.987
6    -4.266     0.075     0.061
8    -0.938    -1.256    -0.736
5     0.008    -0.427     0.021
7    -0.739     0.356     1.134
7     0.694     0.580    -0.902
6     2.036     0.792    -0.909
6     2.850    -0.053    -0.097
6     2.290    -1.119     0.617
6     3.098    -1.989     1.356
6     4.448    -1.792     1.417
6     5.072    -0.722     0.746
6     4.259     0.139    -0.041
6     4.866     1.176    -0.802
6     6.255     1.333    -0.750
6     7.036     0.525     0.046
6     6.462    -0.488     0.783
6     4.023     1.983    -1.602
6     2.673     1.813    -1.657
8     0.964    -1.342     0.621
C1=CC2=CC=C3C4=C(C=CC(=C1)[C+]24)N[B@@-]1(O3)NC2=C3C(=CC=C4[C+]3C(=CC=C4)C=C2)O1
6    -7.030     0.535    -0.092
6    -6.479    -0.579    -0.692
6    -5.086    -0.813    -0.641
6    -4.466    -1.918    -1.283
6    -3.107    -2.077    -1.273
6    -2.285    -1.168    -0.587
6    -2.860    -0.106     0.134
6    -2.031     0.761     0.926
6    -2.656     1.879     1.558
6    -3.991     2.114     1.423
6    -4.851     1.238     0.696
6    -6.232     1.444     0.592
6    -4.264     0.104     0.065
7    -0.712     0.482     1.012
5     0.000    -0.448    -0.000
8    -0.958    -1.332    -0.662
7     0.712     0.482    -1.013
6     2.031     0.761    -0.926
6     2.860    -0.106    -0.135
6     2.285    -1.167     0.587
6     3.107    -2.076     1.273
6     4.466    -1.917     1.283
6     5.086    -0.813     0.642
6     4.264     0.104    -0.065
6     4.851     1.238    -0.696
6     6.232     1.444    -0.592
6     7.030     0.535     0.092
6     6.479    -0.579     0.693
6     3.991     2.113    -1.423
6     2.656     1.879    -1.558
8     0.958    -1.332     0.662
C1=CC2=CC=C3C4=C(C=CC(=C1)[C+]24)N[B@-]1(O3)NC2=C3C(=CC=C4[C+]3C(=CC=C4)C=C2)O1
6     7.062     0.534    -0.045
6     6.480    -0.473    -0.804
6     5.086    -0.703    -0.769
6     4.463    -1.767    -1.470
6     3.100    -1.961    -1.418
6     2.293    -1.119    -0.647
6     2.860    -0.061     0.098
6     2.043     0.761     0.941
6     2.680     1.762     1.718
6     4.044     1.937     1.673
6     4.879     1.154     0.835
6     6.278     1.320     0.788
6     4.270     0.134     0.046
7     0.690     0.555     0.919
5     0.018    -0.422    -0.025
8     0.956    -1.324    -0.663
7    -0.752     0.400    -1.123
6    -2.071     0.609    -1.091
6    -2.871    -0.140    -0.151
6    -2.267    -1.083     0.696
6    -3.064    -1.857     1.571
6    -4.410    -1.650     1.657
6    -5.059    -0.660     0.863
6    -4.275     0.078    -0.064
6    -4.901     1.053    -0.887
6    -6.271     1.294    -0.750
6    -7.028     0.593     0.183
6    -6.438    -0.372     0.973
6    -4.085     1.778    -1.818
6    -2.744     1.567    -1.927
8    -0.951    -1.275     0.708
c1ccc2c(c1)c1cc3c(cc1c1c2cccc1)c1ccccc1c1c3cccc1
6     3.746     2.885     1.962
6     4.930     2.215     1.693
6     4.905     1.065     0.954
6     3.709     0.555     0.427
6     2.504     1.248     0.656
6     2.558     2.403     1.461
6     1.229     0.670     0.183
6     0.030     1.400     0.033
6    -1.192     0.698    -0.095
6    -1.206    -0.682     0.246
6    -0.007    -1.427     0.089
6     1.199    -0.717    -0.109
6     2.449    -1.302    -0.636
6     3.685    -0.665    -0.376
6     4.852    -1.196    -0.950
6     4.818    -2.280    -1.785
6     3.600    -2.862    -2.101
6     2.443    -2.374    -1.549
6    -2.494    -1.238     0.723
6    -2.582    -2.317     1.615
6    -3.791    -2.807     2.054
6    -4.971    -2.208     1.654
6    -4.917    -1.103     0.849
6    -3.701    -0.598     0.365
6    -3.662     0.613    -0.451
6    -2.442     1.303    -0.606
6    -2.457     2.460    -1.405
6    -3.609     2.923    -1.997
6    -4.805     2.241    -1.831
6    -4.822     1.098    -1.075
c1ccc2c(c1)c(C#Cc1ccccc1)c1c(c2C#Cc2ccccc2)cccc1
6     0.815    -3.623    -0.004
6    -0.601    -3.664     0.015
6    -1.313    -2.520     0.022
6    -0.678    -1.246     0.017
6     0.757    -1.204    -0.018
6     1.467    -2.430    -0.026
6     1.410     0.048    -0.027
6     2.842     0.093    -0.034
6     4.033     0.130    -0.026
6     5.467     0.084    -0.021
6     6.241     1.249    -0.004
6     7.633     1.162     0.028
6     8.254    -0.070     0.043
6     7.491    -1.237     0.007
6     6.103    -1.156    -0.023
6     0.678     1.246    -0.017
6    -0.757     1.204     0.018
6    -1.410    -0.048     0.027
6    -2.842    -0.093     0.035
6    -4.033    -0.130     0.026
6    -5.467    -0.084     0.022
6    -6.103     1.156     0.023
6    -7.491     1.237    -0.007
6    -8.254     0.070    -0.043
6    -7.632    -1.162    -0.028
6    -6.241    -1.249     0.004
6    -1.467     2.430     0.026
6    -0.816     3.623     0.004
6     0.600     3.664    -0.015
6     1.313     2.520    -0.022
c1ccc2c(c1)[C-]=C=C=[C-]c1ccccc1[C-]=C=C=[C-]c1c([C-]=C=C=[C-]2)cccc1
6    -6.638    -0.421     0.224
6    -6.624     0.992     0.164
6    -5.345     1.547    -0.043
6    -4.206     0.782    -0.119
6    -4.267    -0.621     0.019
6    -5.512    -1.189     0.179
6    -3.069    -1.421    -0.005
6    -2.044    -2.013    -0.010
6    -0.854    -2.720    -0.002
6     0.184    -3.301     0.003
6     1.397    -4.036    -0.019
6     1.384    -5.433    -0.104
6     2.568    -6.139    -0.127
6     3.746    -5.453    -0.086
6     3.826    -4.094     0.035
6     2.628    -3.366     0.059
6     2.682    -1.931     0.134
6     2.733    -0.737     0.154
6     2.791     0.636     0.124
6     2.843     1.832     0.083
6     2.831     3.264     0.051
6     1.590     3.917    -0.056
6     0.361     3.215    -0.148
6    -0.672     2.618    -0.212
6    -1.868     1.976    -0.230
6    -2.933     1.436    -0.232
6     1.626     5.303    -0.059
6     2.790     6.014     0.016
6     4.032     5.376     0.101
6     4.023     3.967     0.107
c1cc2/N=N/c3cccc(c3)Cc3cccc(/N=N/c4cc(Cc(c1)c2)ccc4)c3
6    -2.445     3.575    -1.309
6    -1.104     3.430    -0.978
6    -0.745     2.667     0.131
7     0.576     2.273     0.469
7     1.489     2.766    -0.259
6     2.749     2.118    -0.066
6     3.849     2.645    -0.733
6     5.070     1.968    -0.691
6     5.184     0.757    -0.009
6     4.064     0.189     0.640
6     2.876     0.908     0.617
6     4.085    -1.196     1.281
6     3.077    -2.102     0.588
6     3.465    -2.966    -0.452
6     2.511    -3.650    -1.219
6     1.154    -3.457    -0.978
6     0.753    -2.632     0.072
7    -0.573    -2.232     0.375
7    -1.482    -2.708    -0.367
6    -2.745    -2.085    -0.128
6    -2.862    -0.850     0.512
6    -4.071    -0.178     0.614
6    -4.112     1.224     1.221
6    -3.087     2.116     0.545
6    -3.432     2.909    -0.568
6    -1.744     2.057     0.900
6    -5.223    -0.817     0.094
6    -5.118    -2.056    -0.538
6    -3.881    -2.684    -0.666
6     1.720    -2.002     0.866
[SiH3]C#Cc1c2ccc3c4c2c(c2c1cccc2)ccc4c(c1c3cccc1)C#C[SiH3]
14    -6.664     2.700     0.143
6    -5.193     1.615    -0.103
6    -4.230     0.897    -0.120
6    -3.086     0.033    -0.104
6    -1.797     0.574    -0.088
6    -1.581     1.984    -0.134
6    -0.337     2.512    -0.104
6     0.832     1.687    -0.023
6     0.661     0.290     0.018
6    -0.661    -0.290    -0.018
6    -0.832    -1.688     0.023
6    -2.152    -2.245    -0.007
6    -3.279    -1.376    -0.074
6    -4.583    -1.939    -0.085
6    -4.770    -3.285    -0.024
6    -3.659    -4.147     0.046
6    -2.391    -3.640     0.050
6     0.337    -2.512     0.104
6     1.581    -1.984     0.134
6     1.797    -0.574     0.088
6     3.086    -0.033     0.104
6     3.279     1.376     0.074
6     2.152     2.245     0.007
6     2.391     3.640    -0.050
6     3.659     4.148    -0.047
6     4.770     3.286     0.023
6     4.583     1.939     0.085
6     4.230    -0.898     0.120
6     5.193    -1.615     0.103
14     6.664    -2.700    -0.143
[O-]c1c2cccc1Cc1cccc(c1)Cc1c(c(Cc3cc(C2)ccc3)ccc1)[O-]
8     1.659     0.065     1.778
6     2.663     0.068     0.864
6     3.180    -1.163     0.509
6     4.231    -1.214    -0.381
6     4.775    -0.076    -0.966
6     4.207     1.122    -0.602
6     3.174     1.232     0.299
6     2.563     2.567     0.598
6     1.191     2.701     0.008
6     1.063     2.887    -1.352
6    -0.180     2.952    -1.949
6    -1.293     2.797    -1.160
6    -1.218     2.606     0.204
6     0.038     2.595     0.767
6    -2.483     2.362     0.991
6    -3.171     1.119     0.502
6    -2.675    -0.114     0.857
6    -3.193    -1.264     0.288
6    -2.562    -2.602     0.559
6    -1.185    -2.697    -0.033
6    -0.034    -2.646     0.741
6     1.217    -2.624     0.162
6     2.480    -2.405     0.958
6     1.305    -2.689    -1.204
6     0.191    -2.747    -2.023
6    -1.039    -2.735    -1.406
6    -4.231    -1.163    -0.606
6    -4.772     0.046    -0.960
6    -4.227     1.160    -0.377
8    -1.669    -0.122     1.758
Oc1c2cccc1Sc1cccc(c1)Sc1c(c(Sc3cc(S2)ccc3)ccc1)O
8    -1.797    -0.173    -1.400
6    -2.909    -0.078    -0.633
6    -3.534    -1.267    -0.214
6    -4.690    -1.214     0.546
6    -5.239     0.017     0.924
6    -4.605     1.190     0.543
6    -3.445     1.157    -0.224
16    -2.724     2.681    -0.812
6    -1.150     2.739     0.049
6    -1.100     3.094     1.396
6     0.120     3.249     2.040
6     1.301     3.081     1.342
6     1.279     2.717    -0.011
6     0.048     2.527    -0.645
16     2.826     2.579    -0.916
6     3.502     1.056    -0.270
6     2.904    -0.167    -0.611
6     3.463    -1.372    -0.148
16     2.706    -2.936    -0.546
6     1.141    -2.668     0.272
6    -0.064    -2.931    -0.389
6    -1.281    -2.638     0.237
16    -2.816    -2.839    -0.654
6    -1.288    -2.143     1.542
6    -0.095    -1.900     2.202
6     1.110    -2.155     1.576
6     4.635    -1.336     0.608
6     5.256    -0.116     0.899
6     4.682     1.074     0.473
8     1.784    -0.233    -1.369
Oc1c2cccc1Cc1cccc(c1O)Cc1cc(Cc3cc(C2)ccc3)ccc1
8    -1.783     0.549    -1.889
6    -2.410     0.911    -0.720
6    -3.316    -0.009    -0.178
6    -4.024     0.345     0.947
6    -3.824     1.582     1.561
6    -2.903     2.464     1.032
6    -2.188     2.154    -0.125
6    -1.203     3.160    -0.703
6     0.200     3.053    -0.134
6     0.554     3.794     0.984
6     1.820     3.691     1.534
6     2.759     2.862     0.949
6     2.449     2.109    -0.179
6     1.162     2.207    -0.693
8     0.769     1.498    -1.826
6     3.490     1.195    -0.791
6     3.345    -0.235    -0.303
6     2.585    -1.182    -0.981
6     2.278    -2.438    -0.435
6     1.278    -3.379    -1.077
6    -0.074    -3.263    -0.387
6    -1.158    -2.597    -0.958
6    -2.337    -2.310    -0.261
6    -3.426    -1.399    -0.796
6    -2.456    -2.856     1.014
6    -1.437    -3.605     1.578
6    -0.255    -3.773     0.903
6     2.875    -2.755     0.791
6     3.674    -1.852     1.449
6     3.893    -0.600     0.931
Oc1c2cccc1Cc1cccc(c1)Cc1c(c(Cc3cc(C2)ccc3)ccc1)O
8     1.823    -0.470    -2.023
6     2.560    -0.568    -0.856
6     2.713    -1.780    -0.181
6     3.479    -1.811     0.975
6     4.120    -0.684     1.478
6     3.971     0.493     0.762
6     3.188     0.587    -0.394
6     2.971     1.942    -1.052
6     1.826     2.655    -0.348
6     2.023     3.178     0.925
6     0.977     3.643     1.719
6    -0.313     3.583     1.194
6    -0.556     3.107    -0.097
6     0.531     2.685    -0.862
6    -1.988     3.003    -0.600
6    -2.722     1.738    -0.170
6    -2.516     0.514    -0.814
6    -3.235    -0.622    -0.434
6    -2.940    -1.973    -1.044
6    -1.776    -2.602    -0.306
6    -0.500    -2.698    -0.849
6     0.588    -3.126    -0.085
6     2.011    -3.051    -0.624
6     0.360    -3.518     1.228
6    -0.912    -3.474     1.811
6    -1.955    -3.013     1.016
6    -4.164    -0.514     0.594
6    -4.377     0.673     1.283
6    -3.636     1.787     0.880
8    -1.620     0.355    -1.843
O=C1c2cccc(c2)Cc2cccc(c2)C(=O)c2cc(Cc3cc1ccc3)ccc2
8     5.026     0.256     0.029
6     3.809     0.199     0.032
6     2.993     1.455     0.030
6     3.339     2.465    -0.871
6     2.570     3.619    -0.998
6     1.451     3.730    -0.175
6     1.097     2.757     0.755
6     1.888     1.615     0.867
6    -0.164     2.922     1.592
6    -1.403     2.641     0.760
6    -1.950     3.638    -0.049
6    -3.062     3.417    -0.852
6    -3.648     2.149    -0.802
6    -3.120     1.131    -0.019
6    -1.981     1.377     0.759
6    -3.810    -0.199    -0.032
8    -5.026    -0.256    -0.029
6    -2.993    -1.455    -0.030
6    -1.888    -1.615    -0.867
6    -1.097    -2.757    -0.755
6     0.164    -2.922    -1.592
6     1.403    -2.641    -0.760
6     1.981    -1.377    -0.759
6     3.120    -1.131     0.019
6     3.648    -2.148     0.802
6     3.062    -3.417     0.852
6     1.950    -3.638     0.049
6    -1.451    -3.730     0.175
6    -2.570    -3.618     0.998
6    -3.339    -2.465     0.871
O=C1NC(=O)c2c3c1ccc1c3c(cc2)c2c3c1ccc1c3c(cc2)C(=O)NC1=O
8     5.668     2.278    -0.027
6     5.052     1.221    -0.023
7     5.709    -0.019    -0.082
6     5.046    -1.214     0.029
8     5.661    -2.295     0.084
6     3.554    -1.241    -0.017
6     2.862    -0.004    -0.030
6     3.562     1.237     0.017
6     2.910     2.465     0.076
6     1.488     2.400     0.045
6     0.740     1.259     0.004
6     1.403     0.013    -0.030
6     0.745    -1.237    -0.028
6     1.475    -2.417    -0.044
6     2.906    -2.450    -0.022
6    -0.762    -1.237    -0.014
6    -1.413     0.000    -0.002
6    -0.724     1.254     0.022
6    -1.462     2.415     0.044
6    -2.915     2.421     0.031
6    -3.535     1.215     0.018
6    -2.876    -0.028    -0.012
6    -3.567    -1.229    -0.010
6    -2.914    -2.427     0.016
6    -1.492    -2.408    -0.000
6    -5.049    -1.190     0.018
8    -5.662    -2.273     0.070
7    -5.710    -0.010    -0.073
6    -5.049     1.214    -0.043
8    -5.654     2.291    -0.025
O=C1N2CNCN1Cc1cccc(n1)CN1C(=O)N(Cc3nc(C2)ccc3)CNC1
8     0.440     2.680    -1.432
6     0.151     2.527    -0.238
7     1.113     2.516     0.727
6     0.783     2.233     2.124
7    -0.508     2.751     2.500
6    -1.474     2.213     1.598
7    -1.130     2.415     0.187
6    -2.206     2.358    -0.777
6    -2.934     1.034    -0.819
6    -4.312     1.008    -0.953
6    -4.946    -0.205    -1.025
6    -4.197    -1.358    -0.949
6    -2.822    -1.252    -0.814
7    -2.191    -0.078    -0.753
6    -1.974    -2.500    -0.752
7    -0.923    -2.445     0.245
6     0.372    -2.554    -0.136
8     0.702    -2.801    -1.303
7     1.302    -2.438     0.853
6     2.699    -2.341     0.459
6     3.037    -1.080    -0.296
7     2.638     0.068     0.266
6     2.929     1.203    -0.376
6     2.506     2.486     0.298
6     3.618     1.235    -1.583
6     4.014     0.052    -2.151
6     3.730    -1.126    -1.494
6     0.904    -1.961     2.178
7    -0.353    -2.503     2.603
6    -1.337    -2.141     1.619
O=C1CNNC(=O)CNNC(=O)CNNC(=O)CNNC(=O)CNNC(=O)CNN1
8    -3.167     0.981    -1.871
6    -2.483     1.685    -1.125
6    -1.339     2.464    -1.703
7    -0.770     3.500    -0.840
7     0.383     3.062    -0.167
6     0.372     2.832     1.146
8    -0.627     2.958     1.843
6     1.668     2.383     1.762
7     2.854     2.477     0.907
7     3.073     1.274     0.213
6     2.877     1.165    -1.102
8     2.429     2.076    -1.801
6     3.243    -0.152    -1.733
7     3.788    -1.142    -0.816
7     2.757    -1.875    -0.193
6     2.560    -1.789     1.137
8     3.237    -1.085     1.880
6     1.424    -2.601     1.687
7     0.818    -3.548     0.742
7    -0.344    -3.023     0.141
6    -0.352    -2.711    -1.162
8     0.644    -2.726    -1.881
6    -1.675    -2.311    -1.740
7    -2.824    -2.491    -0.839
7    -3.161    -1.294    -0.190
6    -2.990    -1.170     1.125
8    -2.533    -2.072     1.832
6    -3.379     0.141     1.748
7    -3.806     1.181     0.809
7    -2.683     1.782     0.195
O1[Si@@H]2O[Si@H]3O[Si@H]4O[Si@H]5O[Si@@H](O2)O[Si@H]2O[Si@@H]1O[Si@@H]1O[Si@H](O[Si@H](O2)O5)O[Si@H](O4)O[Si@H](O3)O1
8    -1.702     2.862    -0.326
14    -1.440     2.788     1.241
8     0.143     2.606     1.483
14     1.435     1.851     2.056
8     1.093     0.267     2.081
14     1.547    -1.208     2.596
8     0.260    -2.170     2.396
14    -1.240    -2.391     1.858
8    -2.107    -1.074     2.193
14    -3.062     0.161     1.799
8    -2.184     1.560     1.877
8    -3.643    -0.039     0.297
14    -3.508    -0.231    -1.313
8    -2.665     1.037    -1.926
14    -1.577     2.176    -1.781
8    -0.115     1.530    -1.877
14     1.312     1.276    -2.584
8     1.468    -0.348    -2.949
14     1.317    -1.817    -2.316
8    -0.238    -2.154    -2.149
14    -1.532    -2.626    -1.310
8    -2.733    -1.594    -1.602
8    -1.179    -2.610     0.289
8     2.068    -1.880    -0.915
14     3.276    -1.550     0.119
8     2.724    -1.709     1.623
8     3.769    -0.043    -0.116
14     3.427     1.538    -0.280
8     2.645     2.050     1.028
8     2.471     1.765    -1.559
Clc1nc2Nc3cccc(c3)Nc3nc(nc(Nc4cc(Nc(n1)n2)ccc4)n3)Cl
17    -6.311     0.052     1.722
6    -4.739     0.127     0.990
7    -4.226     1.323     0.824
6    -3.018     1.257     0.201
7    -2.448     2.477    -0.082
6    -1.221     2.533    -0.801
6    -1.236     2.759    -2.166
6    -0.036     2.871    -2.848
6     1.166     2.745    -2.193
6     1.179     2.525    -0.838
6    -0.014     2.412    -0.127
7     2.429     2.468    -0.121
6     3.017     1.281     0.207
7     4.216     1.337     0.797
6     4.745     0.130     0.971
7     4.257    -1.048     0.677
6     2.996    -0.977     0.150
7     2.461    -2.190    -0.112
6     1.211    -2.576    -0.629
6     0.006    -1.950    -0.302
6    -1.175    -2.562    -0.692
7    -2.453    -2.170    -0.189
6    -2.989    -0.977     0.096
7    -4.240    -1.048     0.648
7    -2.347     0.163    -0.161
6    -1.157    -3.732    -1.443
6     0.045    -4.297    -1.797
6     1.217    -3.749    -1.375
7     2.332     0.139    -0.127
17     6.319     0.113     1.694
Cc1ccc2c(c1)Cc1cc(C)ccc1OP1(O2)Oc2c(O1)c(Cl)c(c(c2Cl)Cl)Cl
6     3.949     2.500    -3.576
6     3.326     1.241    -2.998
6     2.295     0.610    -3.670
6     1.653    -0.551    -3.201
6     2.114    -1.012    -1.969
6     3.188    -0.459    -1.298
6     3.780     0.679    -1.835
6     3.743    -1.064    -0.022
6     3.187    -0.515     1.290
6     3.768     0.612     1.864
6     3.324     1.126     3.056
6     3.936     2.362     3.662
6     2.281     0.468     3.687
6     1.645    -0.664     3.180
6     2.112    -1.096     1.928
8     1.518    -2.223     1.328
15     0.693    -2.273    -0.040
8     1.523    -2.176    -1.404
8     0.508    -0.533    -0.010
6    -0.767    -0.125    -0.008
6    -1.632    -1.176    -0.023
8    -0.980    -2.371    -0.040
6    -2.994    -1.011    -0.022
17    -4.030    -2.369    -0.042
6    -3.478     0.316     0.002
6    -2.595     1.378     0.022
6    -1.206     1.171     0.024
17    -0.069     2.453     0.042
17    -3.204     2.987     0.054
17    -5.176     0.588     0.006
C[N@@H+]1Cc2ccc([nH]2)Cc2ccc([nH]2)C[N@H+](Cc2[nH]c(Cc3[nH]c(C1)cc3)cc2)C
6    -0.648    -2.357    -1.373
7    -0.498    -2.659     0.079
6     0.668    -3.630     0.332
6     1.961    -3.004    -0.003
6     2.660    -2.922    -1.166
6     3.763    -2.082    -0.963
6     3.730    -1.647     0.337
7     2.635    -2.222     0.916
6     4.613    -0.636     1.043
6     4.146     0.731     0.591
6     4.795     1.812     0.062
6     3.852     2.829    -0.190
6     2.638     2.368     0.188
7     2.837     1.097     0.676
6     1.283     2.969     0.124
7     0.568     2.711    -1.184
6    -0.764     3.428    -1.231
6    -1.771     2.945    -0.266
7    -2.737     2.031    -0.604
6    -3.557     1.777     0.467
6    -4.736     0.831     0.384
6    -4.254    -0.570     0.083
7    -3.130    -1.055     0.696
6    -2.935    -2.370     0.323
6    -1.742    -3.141     0.741
6    -3.945    -2.705    -0.528
6    -4.766    -1.572    -0.659
6    -3.068     2.531     1.501
6    -1.967     3.257     1.040
6     0.422     1.271    -1.512
C[C@@H]1c2ccc([nH]2)C(C)(C)c2ccc([nH]2)[C@H](c2[nH]c(C(c3[nH]c1cc3)(C)C)cc2)C
6    -0.770    -4.827     0.629
6    -0.547    -3.305     0.857
6    -1.758    -2.566     0.267
6    -2.766    -3.010    -0.520
6    -3.616    -1.899    -0.793
6    -3.080    -0.802    -0.194
7    -1.959    -1.211     0.476
6    -3.629     0.600    -0.067
6    -4.683     0.621     1.055
6    -4.292     0.975    -1.394
6    -2.571     1.622     0.241
6    -2.582     2.709     1.088
6    -1.435     3.505     0.837
6    -0.719     2.884    -0.171
7    -1.421     1.765    -0.503
6     0.547     3.305    -0.857
6     1.758     2.566    -0.267
7     1.959     1.211    -0.476
6     3.080     0.802     0.194
6     3.629    -0.600     0.067
6     2.571    -1.622    -0.241
7     1.422    -1.765     0.503
6     0.719    -2.884     0.171
6     1.435    -3.505    -0.837
6     2.583    -2.709    -1.088
6     4.292    -0.975     1.394
6     4.683    -0.621    -1.055
6     3.616     1.899     0.793
6     2.766     3.010     0.520
6     0.770     4.827    -0.629
C[C@@H]1c2ccc([nH]2)C(C)(C)c2ccc([nH]2)[C@@H](c2[nH]c(C(c3[nH]c1cc3)(C)C)cc2)C
6     1.011    -4.983    -0.161
6     0.712    -3.568     0.476
6    -0.640    -3.057     0.026
6    -1.340    -3.413    -1.057
6    -2.535    -2.581    -1.076
6    -2.558    -1.744    -0.010
7    -1.382    -2.013     0.662
6    -3.567    -0.659     0.462
6    -4.934    -0.929    -0.170
6    -3.783    -0.643     1.961
6    -3.091     0.714     0.001
6    -3.448     1.507    -1.039
6    -2.684     2.698    -1.039
6    -1.824     2.608    -0.011
7    -2.064     1.385     0.612
6    -0.770     3.558     0.460
6     0.633     3.053     0.036
7     1.306     1.978     0.621
6     2.552     1.750     0.018
6     3.546     0.640     0.452
6     3.088    -0.724     0.020
7     2.043    -1.419     0.676
6     1.811    -2.636     0.046
6     2.705    -2.730    -1.006
6     3.488    -1.538    -1.023
6     4.924     0.900    -0.216
6     3.684     0.721     1.965
6     2.668     2.674    -0.971
6     1.477     3.497    -0.970
6    -1.010     4.966    -0.173
C[C@@H]1CC[C@]2([C@@H](C1)C1=CC(=O)[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CCCC1(C)C)C
6     5.681     1.919    -2.256
6     5.278     1.238    -0.933
6     5.833    -0.180    -0.847
6     5.397    -0.892     0.432
6     3.867    -0.939     0.650
6     3.237     0.462     0.426
6     3.746     1.174    -0.850
6     1.716     0.426     0.421
6     1.048     1.484     0.913
6    -0.420     1.626     0.910
8    -0.933     2.586     1.466
6    -1.208     0.545     0.160
6    -0.485    -0.831     0.396
6     0.962    -0.725    -0.240
6     1.712    -2.073    -0.106
6     3.221    -1.947    -0.303
6     0.901    -0.395    -1.759
6    -0.400    -1.143     1.914
6    -1.272    -1.980    -0.270
6    -2.778    -1.922    -0.052
6    -3.334    -0.575    -0.536
6    -2.766     0.593     0.332
6    -3.184     0.526     1.813
6    -3.279     1.919    -0.285
6    -4.801     1.950    -0.445
6    -5.249     0.801    -1.321
6    -4.878    -0.590    -0.780
6    -5.200    -1.591    -1.899
6    -5.714    -0.975     0.454
6     3.611    -1.349     2.109
C[C@@H]1CC[C@]2([C@@H](C1)C1=CC(=O)[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CCCC1(C)C)C
6    -5.736    -1.813    -2.255
6    -5.283    -1.239    -0.919
6    -5.847     0.186    -0.757
6    -5.369     0.894     0.516
6    -3.840     0.875     0.713
6    -3.207    -0.496     0.443
6    -3.751    -1.162    -0.848
6    -1.694    -0.448     0.357
6    -1.041    -1.508     0.842
6     0.441    -1.593     0.839
8     1.005    -2.518     1.431
6     1.213    -0.517     0.114
6     0.499     0.846     0.306
6    -0.934     0.722    -0.300
6    -1.706     2.063    -0.182
6    -3.233     1.922    -0.254
6    -0.919     0.407    -1.827
6     0.337     1.202     1.797
6     1.320     1.998    -0.333
6     2.816     1.962    -0.025
6     3.355     0.589    -0.477
6     2.758    -0.577     0.337
6     3.116    -0.560     1.832
6     3.245    -1.918    -0.236
6     4.744    -1.969    -0.458
6     5.212    -0.807    -1.310
6     4.873     0.563    -0.716
6     5.742     0.901     0.515
6     5.190     1.590    -1.825
6    -3.641     1.242     2.204
Brc1cc2Cc3cccc(c3)Cc3cc(cc(Cc4cc(Cc(c1)c2)ccc4)c3)Br
35    -6.445     0.030     1.205
6    -4.899    -0.052     0.102
6    -4.331     1.169    -0.245
6    -3.232     1.207    -1.097
6    -2.536     2.472    -1.457
6    -1.171     2.669    -0.795
6    -1.146     2.685     0.593
6     0.073     2.658     1.264
6     1.261     2.615     0.551
6     1.234     2.600    -0.841
6     0.018     2.627    -1.514
6     2.553     2.392    -1.561
6     3.278     1.152    -1.259
6     4.355     1.183    -0.381
6     4.886    -0.000     0.113
6     4.333    -1.222    -0.266
6     3.256    -1.253    -1.144
6     2.534    -2.574    -1.405
6     1.193    -2.615    -0.724
6     0.008    -2.629    -1.447
6    -1.214    -2.612    -0.782
6    -2.524    -2.572    -1.517
6    -3.272    -1.194    -1.255
6    -4.368    -1.232    -0.405
6    -2.704     0.027    -1.602
6    -1.248    -2.584     0.606
6    -0.062    -2.568     1.331
6     1.160    -2.585     0.666
6     2.728    -0.068    -1.640
35     6.420     0.016     1.217
c1ccc2c(c1)c1Cc3c(-c1c1c2cccc1)c1ccccc1c1c3cccc1
6    -4.312    -3.146    -0.479
6    -5.259    -2.114    -0.466
6    -4.866    -0.813    -0.307
6    -3.511    -0.465    -0.129
6    -2.559    -1.518    -0.113
6    -2.989    -2.846    -0.303
6    -1.182    -1.177     0.028
6    -0.025    -2.097     0.346
6     1.150    -1.179     0.114
6     0.731     0.108    -0.068
6    -0.741     0.120     0.001
6    -1.686     1.194     0.203
6    -3.068     0.896     0.105
6    -3.984     1.945     0.319
6    -3.572     3.199     0.666
6    -2.216     3.452     0.881
6    -1.297     2.471     0.663
6     1.695     1.158    -0.316
6     1.363     2.416    -0.863
6     2.302     3.415    -0.991
6     3.607     3.195    -0.571
6     3.979     1.953    -0.129
6     3.060     0.884    -0.049
6     3.494    -0.490     0.175
6     2.532    -1.531     0.148
6     2.970    -2.869     0.178
6     4.300    -3.174     0.273
6     5.242    -2.148     0.370
6     4.842    -0.836     0.314
Oc1c2cccc1Cc1cccc(c1)Cc1cc(Cc3cc(C2)ccc3)ccc1
8     1.582     0.028     1.696
6     2.654     0.063     0.865
6     3.176    -1.213     0.556
6     4.313    -1.265    -0.221
6     4.923    -0.125    -0.696
6     4.347     1.101    -0.407
6     3.190     1.228     0.349
6     2.524     2.572     0.579
6     1.134     2.634    -0.017
6     0.959     2.694    -1.382
6    -0.306     2.683    -1.967
6    -1.399     2.605    -1.112
6    -1.277     2.545     0.267
6    -0.002     2.571     0.793
6    -2.522     2.355     1.104
6    -3.273     1.111     0.701
6    -2.732    -0.137     0.941
6    -3.322    -1.293     0.444
6    -2.650    -2.634     0.632
6    -1.289    -2.653    -0.039
6    -0.108    -2.756     0.701
6     1.149    -2.559     0.126
6     2.401    -2.437     0.968
6     1.205    -2.359    -1.245
6     0.063    -2.366    -2.024
6    -1.181    -2.464    -1.398
6    -4.501    -1.166    -0.270
6    -5.120     0.049    -0.497
6    -4.463     1.179    -0.009
O=C1c2c3OCCOCCOCCOCCOc4c1c(C(=N)c2ccc3)ccc4
8     0.177     0.015    -1.437
6     1.097     0.015    -0.643
6     1.730     1.278    -0.165
6     1.015     2.492    -0.079
8    -0.299     2.473    -0.430
6    -1.016     3.716    -0.360
6    -2.439     3.427    -0.730
8    -3.018     2.634     0.293
6    -4.337     2.208    -0.040
6    -4.807     1.186     0.958
8    -4.132    -0.064     0.936
6    -4.428    -0.866    -0.206
6    -4.416    -2.327     0.186
8    -3.105    -2.826     0.435
6    -2.488    -3.315    -0.748
6    -1.063    -3.652    -0.431
8    -0.334    -2.419    -0.412
6     0.987    -2.473    -0.078
6     1.705    -1.258    -0.127
6     3.065    -1.254     0.226
6     3.854    -0.013     0.039
7     5.110    -0.179    -0.188
6     3.111     1.274     0.131
6     3.750     2.449     0.520
6     3.018     3.614     0.647
6     1.662     3.647     0.360
6     3.701    -2.435     0.614
6     2.971    -3.613     0.654
6     1.635    -3.643     0.308
O=C1[C@@H]2CNC[C@H]1[C@H]1N[C@@H]2c2ccccc2OCCOCCOc2c1cccc2
8    -0.236    -0.190    -2.717
6    -0.117     0.688    -1.885
6    -1.259     1.492    -1.317
6    -1.097     2.928    -1.877
7     0.241     3.465    -1.600
6     1.364     2.610    -1.996
6     1.214     1.204    -1.392
6     1.211     1.293     0.171
7    -0.007     0.710     0.766
6    -1.205     1.421     0.253
6    -2.456     0.822     0.863
6    -3.196     1.549     1.792
6    -4.301     0.989     2.444
6    -4.689    -0.299     2.128
6    -3.994    -1.041     1.175
6    -2.872    -0.490     0.562
8    -2.103    -1.150    -0.360
6    -2.351    -2.552    -0.556
6    -1.208    -3.117    -1.343
8    -0.057    -3.081    -0.510
6     1.161    -3.249    -1.220
6     2.270    -2.745    -0.347
8     2.019    -1.342    -0.175
6     2.850    -0.611     0.623
6     2.470     0.732     0.793
6     3.282     1.543     1.576
6     4.412     1.044     2.221
6     4.753    -0.286     2.066
6     3.988    -1.118     1.250
N/C(=C\1/C(=O)C[C@H]2[C@](C1=O)(O)C(=C1[C@H](C2)[C@](C)(O)c2c(C1=O)c(O)ccc2)O)/O
7     4.465    -0.599     2.416
6     4.694    -0.110     1.232
6     3.659     0.003     0.244
6     3.936     0.772    -0.897
8     5.088     1.153    -1.232
6     2.769     1.372    -1.668
6     1.401     0.692    -1.493
6     1.507    -0.680    -0.846
6     2.379    -0.597     0.435
8     1.986    -1.103     1.490
8     2.205    -1.555    -1.724
6     0.137    -1.214    -0.510
6    -0.971    -0.442    -0.410
6    -0.959     1.050    -0.653
6     0.470     1.585    -0.663
6    -1.866     1.745     0.379
6    -1.812     3.254     0.244
8    -1.368     1.340     1.659
6    -3.283     1.181     0.210
6    -3.414    -0.225     0.046
6    -2.233    -1.059    -0.073
8    -2.322    -2.324     0.080
6    -4.698    -0.796     0.019
8    -4.874    -2.132    -0.079
6    -5.826     0.007     0.072
6    -5.677     1.350     0.192
6    -4.418     1.956     0.259
8     0.125    -2.533    -0.339
8     5.912     0.288     0.945
CN1CC(=C)C(=O)[C@]2(C1)C[C@H]1[N@]([C@]32C(=O)c2c4c3cccc4ccc2)CCCC1
6     1.719     1.964    -2.798
7     0.984     1.869    -1.546
6     1.397     2.913    -0.618
6     0.606     2.883     0.668
6     1.051     3.340     1.839
6    -0.752     2.248     0.691
8    -1.494     2.385     1.637
6    -1.125     1.361    -0.495
6    -0.449     1.930    -1.741
6    -2.678     1.185    -0.625
6    -2.907    -0.318    -0.568
7    -1.822    -0.765     0.298
6    -0.600    -0.098    -0.151
6     0.052    -0.779    -1.416
8    -0.515    -0.967    -2.466
6     1.390    -1.250    -1.045
6     1.577    -0.969     0.302
6     0.491    -0.297     0.895
6     0.515    -0.070     2.233
6     1.658    -0.480     2.970
6     2.720    -1.095     2.380
6     2.717    -1.372     1.012
6     3.690    -2.067     0.241
6     3.504    -2.308    -1.079
6     2.356    -1.918    -1.758
6    -1.756    -2.213     0.445
6    -3.062    -2.719     1.022
6    -4.229    -2.279     0.163
6    -4.233    -0.772    -0.006
CN1CC(=C)C(=O)[C@@]2(C1)C[C@@H]1[N@@]([C@@]32C(=O)c2c4c3cccc4ccc2)CCCC1
6     1.321    -2.211    -2.951
7     0.812    -1.990    -1.604
6     1.383    -2.961    -0.678
6     0.843    -2.790     0.718
6     1.540    -3.044     1.826
6    -0.535    -2.243     0.899
8    -1.148    -2.418     1.930
6    -1.120    -1.420    -0.251
6    -0.639    -2.060    -1.554
6    -2.671    -1.305    -0.148
6    -2.953     0.171    -0.401
7    -1.832     0.798     0.280
6    -0.612     0.084    -0.108
6     0.010     0.631    -1.450
8    -0.578     0.714    -2.506
6     1.343     1.184    -1.135
6     1.550     1.039     0.235
6     0.487     0.394     0.896
6     0.545     0.261     2.249
6     1.705     0.716     2.923
6     2.730     1.336     2.282
6     2.681     1.544     0.899
6     3.619     2.215     0.076
6     3.423     2.326    -1.259
6     2.286     1.817    -1.903
6    -1.805     2.254     0.166
6    -3.083     2.822     0.747
6    -4.300     2.212     0.071
6    -4.259     0.690     0.165
C1=CS/C(=C/2\c3sc4c(-c5c(/C/4=C\4/SC=CS4)cccc5)c3-c3c2cccc3)/S1
6     5.405    -2.780    -0.037
6     4.278    -3.521    -0.116
16     2.764    -2.647    -0.096
6     3.450    -1.052     0.005
6     2.660     0.072     0.017
6     1.218     0.071    -0.078
16     0.007    -1.154    -0.173
6    -1.216     0.063    -0.189
6    -0.712     1.358    -0.136
6    -1.854     2.270    -0.109
6    -3.041     1.476    -0.142
6    -2.667     0.058    -0.162
6    -3.448    -1.061    -0.045
16    -2.745    -2.648     0.089
6    -4.247    -3.519     0.307
6    -5.381    -2.788     0.305
16    -5.199    -1.062     0.060
6    -4.290     2.097    -0.115
6    -4.358     3.489    -0.030
6    -3.203     4.255     0.014
6    -1.943     3.655    -0.028
6     0.705     1.367    -0.074
6     1.843     2.282     0.022
6     3.030     1.490     0.097
6     4.269     2.112     0.229
6     4.333     3.502     0.248
6     3.182     4.276     0.139
6     1.925     3.670     0.039
16     5.197    -1.044     0.060
n1ncc2c(c1)cc1c(c2)cc2c(c1)c1cccc3c1c1c2cccc1cc3
7     6.801     0.558     0.510
7     6.817    -0.674    -0.094
6     5.699    -1.251    -0.470
6     4.410    -0.617    -0.312
6     4.403     0.693     0.236
6     5.677     1.222     0.670
6     3.195     1.355     0.377
6     1.968     0.725     0.094
6     1.971    -0.621    -0.373
6     3.214    -1.240    -0.610
6     0.740    -1.336    -0.523
6    -0.472    -0.707    -0.214
6    -0.476     0.720     0.032
6     0.719     1.392     0.293
6    -1.771     1.441    -0.041
6    -1.846     2.810    -0.285
6    -3.073     3.467    -0.399
6    -4.239     2.770    -0.228
6    -4.225     1.398    -0.018
6    -2.979     0.702     0.016
6    -2.964    -0.726     0.074
6    -1.752    -1.448    -0.056
6    -1.811    -2.833     0.067
6    -3.021    -3.508     0.218
6    -4.197    -2.821     0.279
6    -4.196    -1.428     0.225
6    -5.423    -0.672     0.299
6    -5.434     0.648     0.160
n1cc2nc(c1)oc1ccccc1oc1nc(oc3c(o2)cccc3)cnc1
7    -0.737     3.029     2.591
6    -1.769     2.520     1.927
6    -1.639     1.323     1.234
7    -0.531     0.609     1.256
6     0.489     1.155     1.880
6     0.412     2.361     2.548
8     1.691     0.506     1.846
6     1.685    -0.826     1.454
6     1.154    -1.846     2.245
6     1.221    -3.155     1.776
6     1.843    -3.459     0.585
6     2.382    -2.444    -0.181
6     2.291    -1.139     0.249
8     2.857    -0.130    -0.538
6     1.981     0.574    -1.324
7     0.710     0.236    -1.294
6    -0.096     0.969    -2.029
8    -1.440     0.751    -1.945
6    -1.876    -0.436    -1.375
6    -2.519    -0.366    -0.143
8    -2.691     0.866     0.504
6    -3.076    -1.484     0.425
6    -2.972    -2.711    -0.212
6    -2.340    -2.793    -1.436
6    -1.811    -1.658    -2.048
6     0.351     1.980    -2.862
7     1.640     2.286    -2.906
6     2.472     1.595    -2.125
c1ccc2c(c1)[C@@H]1c3c([C@H]2[C@@H]2c4c([C@H]1c1c2cccc1)cccc4)cccc3
6    -3.407     2.375     0.636
6    -3.382     2.355    -0.722
6    -2.293     1.846    -1.376
6    -1.210     1.367    -0.668
6    -1.202     1.400     0.720
6    -2.323     1.900     1.388
6     0.026     0.820     1.442
6     1.285     1.357     0.719
6     1.256     1.318    -0.684
6     0.003     0.801    -1.362
6    -0.026    -0.820    -1.442
6    -1.285    -1.357    -0.719
6    -1.256    -1.318     0.684
6    -0.003    -0.801     1.362
6     1.210    -1.367     0.667
6     1.202    -1.400    -0.720
6     2.323    -1.900    -1.388
6     3.407    -2.375    -0.636
6     3.382    -2.355     0.722
6     2.293    -1.846     1.376
6    -2.352    -1.780     1.385
6    -3.471    -2.285     0.718
6    -3.505    -2.302    -0.634
6    -2.420    -1.828    -1.355
6     2.352     1.780    -1.385
6     3.471     2.285    -0.718
6     3.505     2.302     0.634
6     2.420     1.828     1.355
c1ccc2c(-c3cc4c(cc3C2)ccc2c4cc3-c4ccccc4Cc3c2)c1
6    -5.799     2.019     1.662
6    -6.748     1.857     0.675
6    -6.473     1.104    -0.449
6    -5.195     0.578    -0.605
6    -4.192     0.860     0.323
6    -2.951     0.198    -0.152
6    -1.612     0.394     0.202
6    -0.722    -0.650    -0.150
6    -1.235    -1.841    -0.729
6    -2.474    -1.809    -1.461
6    -3.307    -0.749    -1.149
6    -4.720    -0.413    -1.615
6    -0.530    -3.050    -0.409
6     0.530    -3.050     0.409
6     1.235    -1.841     0.730
6     0.722    -0.650     0.150
6     1.612     0.394    -0.203
6     2.951     0.198     0.152
6     4.192     0.860    -0.323
6     4.504     1.502    -1.529
6     5.799     2.019    -1.663
6     6.748     1.857    -0.675
6     6.473     1.104     0.449
6     5.195     0.578     0.605
6     4.720    -0.413     1.615
6     3.307    -0.749     1.149
6     2.474    -1.809     1.462
6    -4.504     1.502     1.529
c1ccc2c(-c3cc4c(cc3C2)ccc2c4cc3-c4ccccc4Cc3c2)c1
6    -5.537     2.418    -1.504
6    -6.584     2.061    -0.674
6    -6.418     1.112     0.310
6    -5.163     0.542     0.483
6    -4.068     0.946    -0.304
6    -2.896     0.161     0.137
6    -1.553     0.240    -0.244
6    -0.721    -0.832     0.138
6    -1.265    -2.010     0.705
6    -2.523    -1.933     1.392
6    -3.317    -0.831     1.069
6    -4.767    -0.529     1.438
6    -0.543    -3.215     0.397
6     0.543    -3.215    -0.397
6     1.266    -2.010    -0.705
6     0.722    -0.832    -0.138
6     1.553     0.240     0.244
6     2.896     0.162    -0.136
6     4.068     0.946     0.304
6     4.267     1.870     1.317
6     5.537     2.418     1.504
6     6.584     2.061     0.674
6     6.418     1.112    -0.310
6     5.163     0.542    -0.483
6     4.767    -0.529    -1.438
6     3.317    -0.831    -1.069
6     2.523    -1.933    -1.392
6    -4.267     1.870    -1.317
c1ccc(cc1)C#Cc1cccc2c1[nH]c1c2ccc2c1[nH]c1c2cccc1
6     6.634     3.141     0.286
6     6.998     1.846     0.667
6     6.115     0.799     0.527
6     4.818     1.026     0.003
6     4.454     2.305    -0.371
6     5.362     3.348    -0.235
6     3.876    -0.047    -0.131
6     3.034    -0.911    -0.215
6     2.073    -1.958    -0.175
6     2.448    -3.268     0.139
6     1.530    -4.308     0.332
6     0.181    -4.034     0.269
6    -0.245    -2.745    -0.071
6     0.711    -1.735    -0.330
7     0.065    -0.567    -0.582
6    -1.312    -0.788    -0.444
6    -1.540    -2.141    -0.127
6    -2.851    -2.562     0.227
6    -3.889    -1.704     0.314
6    -3.635    -0.343     0.011
6    -2.386     0.091    -0.414
7    -2.397     1.472    -0.599
6    -3.651     1.926    -0.285
6    -4.459     0.838     0.115
6    -5.759     1.089     0.588
6    -6.234     2.405     0.693
6    -5.429     3.429     0.249
6    -4.126     3.246    -0.243
c1ccc(cc1)C#Cc1c2ocnc2c(c2c1nco2)C#Cc1ccccc1
6     8.322    -0.015     0.012
6     7.631     1.173    -0.099
6     6.255     1.188    -0.115
6     5.551    -0.007    -0.015
6     6.257    -1.200     0.088
6     7.634    -1.202     0.108
6     4.110    -0.019    -0.007
6     2.921    -0.030     0.015
6     1.474    -0.031     0.015
6     0.700     1.131     0.028
8     1.176     2.426     0.056
6     0.031     3.207     0.048
7    -1.083     2.531     0.034
6    -0.685     1.189     0.018
6    -1.473     0.031    -0.015
6    -0.700    -1.131    -0.028
6     0.685    -1.189    -0.018
7     1.084    -2.531    -0.034
6    -0.031    -3.207    -0.048
8    -1.176    -2.426    -0.056
6    -2.920     0.030    -0.015
6    -4.110     0.019     0.007
6    -5.551     0.007     0.016
6    -6.255    -1.188     0.115
6    -7.632    -1.172     0.100
6    -8.323     0.016    -0.012
6    -7.634     1.202    -0.108
6    -6.257     1.200    -0.088
c1ccc(cc1)C#Cc1c2ocnc2c(c2c1nco2)C#Cc1ccccc1
6     8.308     0.038     0.041
6     7.669    -1.166     0.192
6     6.293    -1.239     0.148
6     5.533    -0.100    -0.033
6     6.184     1.116    -0.174
6     7.562     1.177    -0.143
6     4.092    -0.162    -0.047
6     2.899    -0.213    -0.052
6     1.467    -0.143    -0.036
6     0.799     1.066     0.015
8     1.372     2.328     0.041
6     0.305     3.199     0.083
7    -0.868     2.615     0.093
6    -0.602     1.259     0.041
6    -1.467     0.143     0.036
6    -0.799    -1.066    -0.015
6     0.601    -1.259    -0.041
7     0.868    -2.615    -0.093
6    -0.304    -3.199    -0.083
8    -1.372    -2.328    -0.041
6    -2.900     0.213     0.052
6    -4.092     0.162     0.047
6    -5.533     0.100     0.033
6    -6.293     1.239    -0.149
6    -7.669     1.166    -0.192
6    -8.308    -0.038    -0.041
6    -7.562    -1.177     0.143
6    -6.184    -1.116     0.174
c1cc2cc(c1)Oc1ncnc(n1)Oc1cc(Oc3nc(O2)ncn3)ccc1
6    -0.060     2.754    -2.624
6    -1.263     2.603    -1.931
6    -1.226     2.315    -0.594
6    -0.032     2.168     0.093
6     1.148     2.330    -0.622
6     1.146     2.613    -1.961
8     2.356     2.305     0.091
6     2.731     1.125     0.633
7     3.581     1.241     1.638
6     3.999     0.063     2.125
7     3.643    -1.138     1.643
6     2.772    -1.064     0.648
7     2.261     0.012     0.080
8     2.416    -2.268     0.144
6     1.226    -2.314    -0.594
6     0.032    -2.168     0.093
6    -1.148    -2.330    -0.622
8    -2.356    -2.305     0.091
6    -2.731    -1.125     0.633
7    -2.261    -0.012     0.080
6    -2.772     1.064     0.648
8    -2.416     2.268     0.145
7    -3.643     1.138     1.644
6    -3.999    -0.064     2.125
7    -3.581    -1.241     1.638
6    -1.146    -2.613    -1.962
6     0.060    -2.753    -2.625
6     1.263    -2.603    -1.931
c1cc2cc(c1)Nc1ncnc(n1)Nc1cc(Nc3nc(N2)ncn3)ccc1
6    -0.099     1.754     2.434
6     1.190     1.834     1.936
6     1.367     2.145     0.603
6     0.286     2.371    -0.227
6    -1.004     2.221     0.266
6    -1.191     1.937     1.608
7    -2.140     2.314    -0.618
6    -2.932     1.176    -0.780
7    -4.113     1.330    -1.377
6    -4.808     0.175    -1.488
7    -4.407    -1.034    -1.050
6    -3.213    -1.022    -0.468
7    -2.415     0.046    -0.313
7    -2.695    -2.194     0.026
6    -1.367    -2.144     0.603
6    -0.286    -2.371    -0.227
6     1.004    -2.221     0.266
7     2.140    -2.314    -0.618
6     2.932    -1.177    -0.780
7     2.415    -0.046    -0.313
6     3.213     1.022    -0.468
7     2.695     2.194     0.026
7     4.407     1.034    -1.051
6     4.808    -0.175    -1.488
7     4.113    -1.330    -1.377
6     1.191    -1.937     1.608
6     0.100    -1.754     2.434
6    -1.190    -1.834     1.937
c1cc2Sc3cccc(c3)Sc3cccc(Sc4cc(Sc(c1)c2)ccc4)c3
6    -4.474     1.760     1.146
6    -3.581     2.505     0.379
6    -2.638     1.901    -0.442
16    -1.639     2.927    -1.528
6    -0.188     3.217    -0.515
6    -0.303     4.104     0.564
6     0.739     4.348     1.453
6     1.906     3.623     1.250
6     2.082     2.766     0.166
6     1.046     2.607    -0.786
16     3.683     2.027    -0.032
6     3.470     0.263    -0.207
6     4.398    -0.373    -1.048
6     4.474    -1.761    -1.146
6     3.581    -2.505    -0.379
6     2.638    -1.901     0.442
16     1.639    -2.927     1.528
6     0.188    -3.216     0.515
6    -1.046    -2.606     0.787
6    -2.082    -2.766    -0.166
16    -3.683    -2.027     0.032
6    -3.470    -0.263     0.207
6    -4.398     0.373     1.048
6    -2.573     0.497    -0.532
6    -1.906    -3.623    -1.250
6    -0.739    -4.348    -1.453
6     0.303    -4.104    -0.564
6     2.573    -0.497     0.532
c1cc2Nc3cccc(c3)Nc3cccc(Nc4cc(Nc(c1)c2)ccc4)c3
6     4.111     0.539     2.197
6     3.803    -0.697     1.633
6     2.955    -0.816     0.548
7     2.769    -2.072    -0.046
6     1.577    -2.616    -0.561
6     1.672    -3.535    -1.595
6     0.555    -4.188    -2.109
6    -0.677    -3.877    -1.563
6    -0.808    -2.944    -0.522
6     0.331    -2.340     0.001
7    -2.074    -2.731     0.019
6    -2.630    -1.548     0.539
6    -3.605    -1.671     1.525
6    -4.265    -0.563     2.043
6    -3.896     0.689     1.573
6    -2.932     0.839     0.564
7    -2.712     2.128     0.063
6    -1.542     2.630    -0.535
6    -0.295     2.371     0.003
6     0.845     2.945    -0.565
7     2.112     2.750    -0.002
6     2.642     1.567     0.555
6     3.491     1.661     1.649
6     2.386     0.322    -0.015
6     0.697     3.804    -1.645
6    -0.548     4.120    -2.175
6    -1.663     3.510    -1.613
6    -2.314    -0.289     0.030
c1cc2Cc3cccc(c3)Cc3cccc(Cc4cc(Cc(c1)c2)ccc4)c3
6     5.114    -0.033     0.479
6     4.612     1.206     0.076
6     3.365     1.238    -0.605
6     2.570     2.521    -0.818
6     1.232     2.444    -0.093
6     1.189     2.188     1.255
6    -0.023     2.091     1.913
6    -1.204     2.251     1.212
6    -1.205     2.507    -0.123
6     0.025     2.622    -0.787
6    -2.528     2.554    -0.879
6    -3.295     1.284    -0.647
6    -4.408     1.251     0.201
6    -4.971     0.053     0.593
6    -4.412    -1.144     0.176
6    -3.311    -1.162    -0.672
6    -2.579    -2.455    -0.982
6    -1.266    -2.506    -0.209
6    -0.035    -2.601    -0.857
6     1.172    -2.496    -0.155
6     2.518    -2.489    -0.860
6     3.277    -1.202    -0.583
6     4.441    -1.214     0.177
6     2.790     0.034    -0.994
6     1.114    -2.345     1.227
6    -0.108    -2.299     1.898
6    -1.275    -2.359     1.171
6    -2.799     0.063    -1.114
c1cc2Cc3cccc(c3)Cc3ccc4-c5ccc(Cc(c1)c2)cc5Cc4c3
6     2.813    -2.878     1.160
6     1.651    -3.129     0.477
6     1.278    -2.384    -0.657
6    -0.009    -2.692    -1.412
6    -1.291    -2.387    -0.664
6    -1.748    -3.212     0.360
6    -2.935    -2.954     1.035
6    -3.684    -1.846     0.705
6    -3.284    -0.988    -0.326
6    -2.098    -1.291    -1.017
6    -4.040     0.318    -0.563
6    -3.146     1.436    -0.087
6    -2.790     1.519     1.253
6    -1.627     2.109     1.677
6    -0.721     2.544     0.700
6     0.746     2.522     0.698
6     1.650     2.044     1.661
6     2.829     1.457     1.237
6     3.170     1.359    -0.123
6     4.088     0.243    -0.597
6     3.309    -1.043    -0.335
6     3.636    -1.827     0.759
6     2.151    -1.383    -1.075
6     2.401     2.087    -1.032
6     1.180     2.608    -0.643
6     0.019     2.930    -1.546
6    -1.156     2.658    -0.630
6    -2.389     2.181    -1.016
[SiH3]C#Cc1c2nc3c(nc2c(c2c1cccc2)C#C[SiH3])c(Cl)c(c(c3Cl)Cl)Cl
14    -1.346    -5.957    -0.198
6    -1.972    -4.237     0.040
6    -2.185    -3.067     0.078
6    -2.341    -1.626     0.064
6    -1.176    -0.824     0.018
7     0.019    -1.423     0.011
6     1.103    -0.646    -0.010
6     0.985     0.799    -0.005
7    -0.194     1.414    -0.025
6    -1.287     0.619    -0.003
6    -2.589     1.221    -0.000
6    -3.724     0.423     0.039
6    -3.620    -1.026     0.061
6    -4.799    -1.794     0.085
6    -6.020    -1.200     0.075
6    -6.132     0.212     0.084
6    -5.037     0.981     0.054
6    -2.689     2.672    -0.041
6    -2.797     3.859    -0.051
14    -2.912     5.694    -0.081
6     2.200     1.584    -0.013
17     2.048     3.300    -0.038
6     3.415     0.995     0.014
6     3.527    -0.451     0.021
6     2.411    -1.227     0.018
17     2.534    -2.942     0.022
17     5.092    -1.148     0.035
17     4.855     1.928     0.029
[SiH3]C#Cc1c2cc3sc(cc3cc2c(c2c1cc1cc(sc1c2)F)C#C[SiH3])F
14     0.369    -5.867     0.108
6     0.244    -4.042    -0.106
6     0.157    -2.843    -0.109
6     0.077    -1.408    -0.067
6     1.263    -0.654    -0.055
6     2.548    -1.273    -0.098
6     3.680    -0.513    -0.058
16     5.313    -1.070    -0.069
6     5.877     0.562     0.047
6     4.976     1.575    -0.020
6     3.614     0.917     0.049
6     2.389     1.547     0.069
6     1.203     0.797     0.029
6    -0.077     1.408     0.067
6    -1.263     0.654     0.056
6    -1.203    -0.797    -0.029
6    -2.389    -1.547    -0.069
6    -3.614    -0.917    -0.048
6    -4.976    -1.575     0.020
6    -5.877    -0.562    -0.047
16    -5.313     1.070     0.069
6    -3.680     0.513     0.059
6    -2.548     1.273     0.098
9    -7.212    -0.756    -0.080
6    -0.157     2.843     0.109
6    -0.244     4.042     0.105
14    -0.369     5.867    -0.108
9     7.213     0.756     0.080
[SiH3]C#Cc1c2cc3ccccc3cc2c(c2c1cc1ccccc1c2)C#C[SiH3]
14     0.186    -5.877    -0.319
6     0.184    -4.031    -0.110
6     0.165    -2.843     0.007
6     0.117    -1.419     0.100
6     1.314    -0.661     0.119
6     2.576    -1.282     0.075
6     3.747    -0.537     0.064
6     5.037    -1.172    -0.049
6     6.161    -0.413    -0.096
6     6.105     1.006    -0.004
6     4.911     1.632     0.117
6     3.690     0.887     0.137
6     2.455     1.511     0.195
6     1.253     0.774     0.161
6    -0.006     1.423     0.122
6    -1.204     0.659     0.118
6    -1.152    -0.775     0.133
6    -2.359    -1.500     0.150
6    -3.595    -0.876     0.129
6    -4.826    -1.612     0.160
6    -6.018    -0.968     0.059
6    -6.070     0.437    -0.074
6    -4.931     1.179    -0.055
6    -3.646     0.550     0.055
6    -2.465     1.284     0.065
6    -0.081     2.851     0.029
6    -0.215     4.039    -0.082
14    -0.675     5.815    -0.334
[SiH3]C#C[c-]1c2sc3c(c2c2c1cccc2)sc1c3c2ccccc2[c-]1C#C[SiH3]
14     6.977     2.801     0.127
6     5.667     1.513    -0.054
6     4.716     0.758    -0.099
6     3.614    -0.118    -0.106
6     2.280     0.194    -0.087
16     1.321     1.664    -0.123
6    -0.135     0.716    -0.024
6     0.135    -0.716     0.024
6     1.461    -0.996    -0.020
6     2.387    -2.137    -0.008
6     3.694    -1.599    -0.066
6     4.795    -2.435    -0.060
6     4.587    -3.812    -0.000
6     3.307    -4.339     0.054
6     2.192    -3.503     0.046
16    -1.321    -1.664     0.124
6    -2.280    -0.194     0.087
6    -1.461     0.996     0.020
6    -2.387     2.137     0.008
6    -2.192     3.503    -0.046
6    -3.307     4.339    -0.054
6    -4.586     3.812    -0.000
6    -4.794     2.435     0.060
6    -3.694     1.599     0.066
6    -3.614     0.118     0.106
6    -4.716    -0.758     0.099
6    -5.667    -1.513     0.054
14    -6.977    -2.802    -0.128
O=[P@]12Oc3ccc4c(c3-c3c(O[P@](=O)(N1)N2)ccc1c3cccc1)cccc4
8     3.624     0.383    -2.249
15     2.692     0.297    -1.212
8     1.172     0.444    -1.778
6     0.174     1.219    -1.197
6     0.062     2.542    -1.672
6    -0.869     3.381    -1.158
6    -1.758     2.942    -0.164
6    -1.672     1.599     0.297
6    -0.680     0.717    -0.251
6    -0.647    -0.701     0.216
6     0.169    -1.111     1.240
8     1.125    -0.242     1.779
15     2.663    -0.193     1.234
8     3.533    -0.366     2.302
7     2.750     1.168     0.235
7     2.676    -1.066    -0.198
6     0.077    -2.384     1.808
6    -0.758    -3.306     1.286
6    -1.575    -2.989     0.173
6    -1.550    -1.665    -0.348
6    -2.409    -1.362    -1.420
6    -3.219    -2.320    -1.961
6    -3.220    -3.633    -1.461
6    -2.423    -3.959    -0.421
6    -2.587     1.170     1.298
6    -3.514     2.030     1.815
6    -3.593     3.362     1.355
6    -2.739     3.793     0.394
O=C1c2cccc3c2Cc2c1cccc2OCCOCCOCCOCCO3
8    -5.083    -0.319     0.119
6    -3.861    -0.217     0.068
6    -3.002    -1.412    -0.113
6    -3.591    -2.610    -0.524
6    -2.815    -3.723    -0.667
6    -1.459    -3.692    -0.385
6    -0.866    -2.500     0.015
6    -1.626    -1.326     0.129
6    -0.969    -0.031     0.549
6    -1.811     1.192     0.233
6    -3.196     1.105     0.110
6    -3.975     2.264    -0.051
6    -3.370     3.484    -0.158
6    -1.995     3.594    -0.088
6    -1.213     2.457     0.141
8     0.145     2.496     0.308
6     0.811     3.720    -0.049
6     2.246     3.609     0.324
8     2.871     2.571    -0.404
6     4.265     2.497    -0.104
6     4.850     1.288    -0.727
8     4.415     0.158     0.009
6     5.064    -1.031    -0.407
6     4.591    -2.144     0.427
8     3.203    -2.310    -0.101
6     2.634    -3.259     0.768
6     1.275    -3.558     0.179
8     0.464    -2.377     0.318
O=C1NCCOc2ccccc2OCCNC(=O)COc2cc(OC1)ccc2
8    -1.307     4.581    -0.111
6    -1.670     3.466     0.277
7    -0.986     2.721     1.143
6     0.262     3.199     1.715
6     1.439     3.043     0.779
8     1.775     1.656     0.722
6     2.801     1.323    -0.121
6     3.502     2.235    -0.900
6     4.529     1.795    -1.741
6     4.833     0.453    -1.812
6     4.126    -0.466    -1.037
6     3.127    -0.039    -0.177
8     2.406    -0.860     0.643
6     2.815    -2.229     0.702
6     1.876    -2.935     1.652
7     0.514    -2.961     1.150
6     0.091    -3.868     0.272
8     0.791    -4.765    -0.193
6    -1.335    -3.743    -0.206
8    -2.012    -2.712     0.528
6    -2.715    -1.767    -0.167
6    -2.683    -0.486     0.390
6    -3.410     0.541    -0.187
8    -3.415     1.755     0.461
6    -2.962     2.891    -0.277
6    -4.139     0.306    -1.349
6    -4.138    -0.969    -1.900
6    -3.451    -2.010    -1.318
O=C1NC(=O)c2c3c1c1ccccc1c1c3c(c3c2cccc3)C(=O)NC1=O
8    -2.240     3.458    -0.495
6    -1.250     2.837    -0.174
7    -0.012     3.504    -0.066
6     1.214     2.852     0.144
8     2.165     3.472     0.576
6     1.228     1.395    -0.136
6     0.007     0.712    -0.030
6    -1.230     1.381     0.106
6    -2.445     0.665     0.197
6    -3.674     1.238     0.703
6    -4.860     0.612     0.393
6    -4.871    -0.590    -0.389
6    -3.700    -1.274    -0.671
6    -2.455    -0.708    -0.207
6    -1.228    -1.410    -0.113
6     0.004    -0.723    -0.034
6     1.238    -1.390     0.076
6     2.457    -0.674     0.194
6     2.457     0.692    -0.217
6     3.708     1.273    -0.658
6     4.885     0.634    -0.349
6     4.863    -0.585     0.435
6     3.681    -1.242     0.684
6     1.239    -2.841    -0.187
8     2.199    -3.461    -0.581
7     0.022    -3.492     0.028
6    -1.211    -2.851     0.184
8    -2.175    -3.483     0.570
O=C1C[C@@H]2[C@@]3(O1)[C@@H](O)[C@]14CC[C@]5([C@@H]([C@](O1)(C(=O)[C@@H]4CC[C@H]3C(O2)(C)C)O)C5)C
8    -1.651     3.326    -1.445
6    -1.860     2.448    -0.644
6    -2.735     2.453     0.573
6    -2.877     0.983     0.916
6    -1.651     0.293     0.232
8    -1.255     1.265    -0.771
6    -0.494     0.079     1.210
8    -0.937    -0.871     2.181
6     0.865    -0.427     0.668
6     1.912    -0.342     1.838
6     2.702     0.949     1.847
6     3.893     0.936     0.893
6     3.708     0.440    -0.529
6     2.411    -0.139    -1.026
8     1.278     0.450    -0.401
6     2.234    -1.650    -0.720
8     2.979    -2.502    -1.105
6     0.942    -1.812     0.061
6    -0.131    -2.206    -0.977
6    -1.547    -2.248    -0.380
6    -2.272    -0.919    -0.488
6    -3.748    -0.962    -0.009
8    -4.017     0.450     0.271
6    -3.965    -1.785     1.254
6    -4.691    -1.387    -1.126
8     2.214     0.027    -2.415
6     3.960     1.902    -0.246
6     5.193     0.538     1.562
Cc1cc2[nH]c1/C=c/1\[nH]/c(=C\c3[nH]c(/C=c/4\[nH]/c(=C\2)/cc4C)c(c3)C)/cc1C
6     4.984     2.956     0.098
6     3.541     2.571     0.018
6     2.494     3.455     0.026
6     1.274     2.692    -0.038
7     1.587     1.361    -0.054
6     2.958     1.240    -0.041
6     3.611    -0.009    -0.069
6     2.945    -1.241     0.013
7     1.573    -1.352     0.085
6     1.261    -2.681     0.051
6     0.001    -3.253     0.048
6    -1.274    -2.692     0.038
7    -1.587    -1.361     0.054
6    -2.958    -1.240     0.041
6    -3.611     0.009     0.069
6    -2.945     1.241    -0.013
7    -1.573     1.352    -0.085
6    -1.261     2.681    -0.051
6    -0.001     3.253    -0.048
6    -2.482     3.459     0.016
6    -3.527     2.584     0.027
6    -4.980     2.975     0.044
6    -3.541    -2.571    -0.018
6    -2.494    -3.455    -0.026
6    -4.984    -2.956    -0.098
6     2.482    -3.459    -0.016
6     3.527    -2.583    -0.027
6     4.980    -2.975    -0.045
Cc1c(C)c2CC[n+]3c(-c2c2-c4[n+](CCc12)ccc1c4cccc1)cccc3
6     3.274    -3.507    -0.461
6     2.533    -2.184    -0.297
6     3.199    -0.981    -0.560
6     4.674    -0.973    -0.942
6     2.521     0.239    -0.420
6     3.190     1.559    -0.741
6     2.141     2.565    -1.071
7     1.238     2.722     0.098
6     0.667     1.556     0.544
6     1.180     0.275    -0.002
6     0.466    -0.947     0.125
6    -1.002    -1.039     0.234
7    -1.490    -2.007     1.036
6    -0.528    -2.989     1.597
6     0.425    -3.384     0.499
6     1.187    -2.168     0.054
6    -2.815    -2.170     1.264
6    -3.725    -1.416     0.644
6    -3.327    -0.501    -0.333
6    -1.922    -0.274    -0.536
6    -1.536     0.639    -1.537
6    -2.459     1.281    -2.278
6    -3.843     1.047    -2.099
6    -4.242     0.195    -1.137
6    -0.233     1.607     1.584
6    -0.565     2.829     2.148
6     0.052     3.977     1.710
6     0.983     3.929     0.692
C[C@H]1C[C@]2(C[C@H](C(=O)O2)O)C[C@@]2(O1)Oc1cc3COC(=O)c3c(c1C[C@@H]2C)O
6    -0.778     1.191     3.346
6    -1.155     0.635     1.989
6    -2.661     0.536     1.809
6    -3.021     0.105     0.402
6    -2.866    -1.383     0.104
6    -4.009    -1.699    -0.832
6    -5.056    -0.691    -0.392
8    -6.251    -0.729    -0.577
8    -4.484     0.318     0.263
8    -4.485    -3.006    -0.716
6    -2.348     1.047    -0.590
6    -0.867     1.231    -0.319
8    -0.611     1.555     1.026
8    -0.275    -0.053    -0.621
6     1.091    -0.146    -0.493
6     1.556    -1.430    -0.237
6     2.912    -1.575    -0.040
6     3.710    -2.767     0.366
8     5.072    -2.261     0.461
6     5.113    -0.951     0.090
8     6.173    -0.370     0.026
6     3.762    -0.487    -0.179
6     3.286     0.792    -0.474
6     1.910     0.968    -0.616
6     1.310     2.334    -0.813
6    -0.188     2.295    -1.162
6    -0.807     3.682    -0.983
8     4.191     1.776    -0.595
C[C@@H]1c2ccc([nH]2)[C@H](C)c2ccc([nH]2)[C@@H](c2[nH]c([C@@H](c3[nH]c1cc3)C)cc2)C
6    -3.197     3.834     0.001
6    -2.288     2.731    -0.576
6    -2.792     1.382    -0.104
6    -3.786     1.036     0.783
6    -3.906    -0.387     0.768
6    -2.985    -0.873    -0.131
7    -2.296     0.212    -0.628
6    -2.722    -2.273    -0.634
6    -3.824    -3.212    -0.110
6    -1.381    -2.765    -0.135
6    -1.050    -3.655     0.861
6     0.370    -3.775     0.890
6     0.876    -2.952    -0.088
7    -0.195    -2.321    -0.684
6     2.294    -2.737    -0.569
6     2.796    -1.377    -0.139
7     2.325    -0.210    -0.699
6     2.989     0.873    -0.168
6     2.726     2.288    -0.634
6     1.380     2.756    -0.125
7     0.201     2.333    -0.695
6    -0.874     2.955    -0.097
6    -0.370     3.750     0.909
6     1.052     3.621     0.887
6     3.825     3.197    -0.060
6     3.875     0.392     0.770
6     3.749    -1.023     0.788
6     3.206    -3.803     0.067
CN1CC(=C)C(=O)[C@]2(C1)C[C@H]1[N@]([C@]32C(=O)c2c4c3cccc4ccc2)CSC1
6    -1.483     1.709     3.110
7    -1.069     1.656     1.721
6    -2.050     2.286     0.852
6    -1.618     2.392    -0.583
6    -2.436     2.614    -1.615
6    -0.169     2.254    -0.918
8     0.272     2.648    -1.976
6     0.732     1.611     0.132
6     0.276     2.154     1.485
6     2.242     1.853    -0.159
6     2.869     0.556     0.333
7     1.938    -0.395    -0.237
6     0.577     0.019     0.072
6     0.036    -0.591     1.416
8     0.666    -0.622     2.454
6    -1.232    -1.285     1.121
6    -1.445    -1.191    -0.261
6    -0.422    -0.513    -0.938
6    -0.452    -0.469    -2.300
6    -1.546    -1.049    -2.972
6    -2.567    -1.660    -2.313
6    -2.536    -1.779    -0.915
6    -3.450    -2.465    -0.079
6    -3.227    -2.558     1.260
6    -2.115    -1.985     1.896
6     2.380    -1.746    -0.007
16     4.174    -1.673    -0.294
6     4.232     0.139    -0.199
CC1=C/C/2=C/c3cc(c([nH]3)[CH+]c3[n-]c(/C=c/4\[nH]/c(=C\C1=N2)/c(C)c4)cc3C)C
6     4.948    -2.798     0.553
6     3.490    -2.505     0.397
6     2.491    -3.375     0.673
6     1.243    -2.647     0.444
6     0.005    -3.273     0.356
6    -1.242    -2.732     0.070
6    -2.393    -3.450    -0.429
6    -3.398    -2.539    -0.631
6    -2.893    -1.243    -0.247
7    -1.588    -1.419     0.130
6    -3.533     0.001    -0.220
6    -2.879     1.212     0.113
7    -1.513     1.338     0.110
6    -1.263     2.657     0.325
6    -0.016     3.281     0.206
6     1.234     2.723    -0.035
7     1.562     1.402    -0.035
6     2.886     1.219    -0.340
6     3.513    -0.036    -0.320
6     2.849    -1.231     0.056
7     1.489    -1.335     0.144
6     3.441     2.541    -0.564
6     4.843     2.919    -0.936
6     2.435     3.449    -0.356
6    -2.500     3.393     0.568
6    -3.515     2.500     0.441
6    -4.963     2.826     0.702
6    -4.726    -2.876    -1.236
CC1(C)c2cccc3c2N2c4c1cccc4C(c1c2c(C3(C)C)ccc1)(C)C
6    -3.569    -1.090    -1.282
6    -2.717    -1.114     0.027
6    -3.582    -1.723     1.081
6    -2.376     0.342     0.358
6    -3.364     1.187     0.723
6    -3.197     2.543     0.884
6    -1.980     3.055     0.492
6    -0.925     2.262     0.082
6    -1.104     0.893     0.114
7     0.017     0.038    -0.119
6    -0.154    -1.393    -0.117
6    -1.441    -1.928    -0.155
6    -1.605    -3.308    -0.361
6    -0.515    -4.174    -0.469
6     0.746    -3.571    -0.313
6     0.943    -2.216    -0.128
6     2.314    -1.745     0.208
6     2.444    -0.250     0.232
6     1.318     0.574     0.003
6     1.498     1.958    -0.062
6     0.281     2.805    -0.596
6     0.155     2.551    -2.097
6     0.545     4.316    -0.401
6     2.733     2.510     0.205
6     3.791     1.752     0.473
6     3.657     0.361     0.485
6     2.756    -2.325     1.612
6     3.328    -2.317    -0.859
CC1(C)CCc2c(-c3c1cccc3)cc1c(-c3ccccc3C(CC1)(C)C)c2
6     2.727     1.836    -1.573
6     3.588     1.622    -0.311
6     4.887     2.392    -0.566
6     2.911     2.265     0.932
6     1.935     1.369     1.705
6     0.929     0.664     0.827
6     1.347    -0.400     0.011
6     2.783    -0.818     0.005
6     3.845     0.121    -0.089
6     5.137    -0.383    -0.006
6     5.417    -1.741     0.147
6     4.371    -2.643     0.201
6     3.063    -2.173     0.127
6     0.408    -1.048    -0.795
6    -0.929    -0.664    -0.827
6    -1.347     0.400    -0.011
6    -2.783     0.818    -0.005
6    -3.063     2.173    -0.127
6    -4.371     2.643    -0.201
6    -5.418     1.741    -0.147
6    -5.137     0.383     0.006
6    -3.845    -0.121     0.089
6    -3.588    -1.622     0.311
6    -2.911    -2.265    -0.932
6    -1.935    -1.369    -1.705
6    -4.887    -2.392     0.566
6    -2.727    -1.836     1.573
6    -0.408     1.048     0.795
CC#Cc1c2cc3ccccc3cc2c(c2c1cc1ccccc1c2)C#CC
6    -0.220     5.514    -0.015
6    -0.072     4.052     0.010
6    -0.033     2.856     0.019
6    -0.015     1.426     0.002
6     1.226     0.734     0.003
6     2.450     1.417     0.005
6     3.669     0.756    -0.008
6     4.916     1.450    -0.006
6     6.088     0.779     0.000
6     6.114    -0.645    -0.000
6     4.952    -1.344     0.009
6     3.687    -0.684    -0.000
6     2.486    -1.369     0.000
6     1.237    -0.707    -0.002
6     0.015    -1.426    -0.002
6    -1.226    -0.734    -0.003
6    -1.237     0.707     0.003
6    -2.486     1.368    -0.000
6    -3.687     0.684     0.000
6    -4.951     1.345    -0.009
6    -6.114     0.645     0.000
6    -6.087    -0.779    -0.000
6    -4.916    -1.450     0.006
6    -3.669    -0.756     0.007
6    -2.450    -1.417    -0.005
6     0.033    -2.857    -0.019
6     0.072    -4.052    -0.010
6     0.220    -5.514     0.015
c1ccc2c(c1)[nH]c1c2c2[nH]c3c(c2c2c1c1ccccc1[nH]2)cccc3
6    -4.475     3.387    -0.050
6    -4.893     2.046     0.154
6    -3.976     1.006     0.237
6    -2.592     1.231     0.053
6    -2.205     2.577    -0.068
6    -3.105     3.627    -0.144
7    -0.823     2.644    -0.112
6    -0.284     1.367    -0.044
6    -1.349     0.449     0.001
6    -1.043    -0.945    -0.037
7    -1.892    -2.027    -0.107
6    -1.149    -3.176    -0.073
6     0.239    -2.862     0.007
6     0.294    -1.408    -0.029
6     1.324    -0.418    -0.038
6     1.067     0.970    -0.002
6     2.358     1.629     0.064
6     2.863     2.925     0.192
6     4.256     3.222     0.086
6     5.161     2.156    -0.056
6     4.693     0.856    -0.060
6     3.335     0.620    -0.013
7     2.712    -0.623    -0.066
6     1.124    -3.941     0.126
6     0.685    -5.269     0.104
6    -0.716    -5.533     0.013
6    -1.608    -4.509    -0.090
c1ccc2c(c1)C=Cc1c(C32c2ccccc2-c2c3cccc2)cccc1
6     3.173     3.187     0.068
6     1.897     3.530    -0.378
6     0.943     2.514    -0.371
6     1.198     1.191    -0.006
6     2.497     0.880     0.450
6     3.436     1.914     0.495
6     2.961    -0.411     0.911
6     2.526    -1.630     0.569
6     1.510    -1.972    -0.423
6     0.464    -1.145    -0.846
6     0.047     0.162    -0.080
6    -1.230     0.733    -0.737
6    -1.372     1.363    -1.968
6    -2.632     1.750    -2.396
6    -3.756     1.490    -1.603
6    -3.638     0.861    -0.390
6    -2.359     0.500     0.038
6    -1.940    -0.134     1.302
6    -0.541    -0.254     1.313
6     0.080    -0.707     2.467
6    -0.699    -1.109     3.545
6    -2.085    -1.056     3.495
6    -2.724    -0.547     2.378
6    -0.280    -1.558    -1.953
6    -0.065    -2.744    -2.662
6     0.920    -3.593    -2.152
6     1.671    -3.219    -1.068
c1ccc2-c3c(Cc2c1)c1-c2ccccc2Cc1c1-c2c(Cc31)cccc2
6     2.578    -4.934    -0.228
6     3.497    -3.903    -0.134
6     3.094    -2.553     0.010
6     1.742    -2.272     0.012
6     0.982    -1.029     0.099
6    -0.433    -1.341     0.133
6    -0.579    -2.864     0.094
6     0.801    -3.365     0.018
6     1.242    -4.661    -0.103
6    -1.394    -0.308     0.104
6    -2.838    -0.325     0.071
6    -3.824    -1.371     0.213
6    -5.146    -1.018     0.151
6    -5.595     0.239    -0.040
6    -4.650     1.233    -0.232
6    -3.306     0.967    -0.161
6    -2.156     1.922    -0.230
6    -0.968     1.039     0.029
6     0.377     1.358     0.018
6     1.099     2.637     0.011
6     2.497     2.407     0.029
6     2.783     0.901     0.077
6     1.376     0.323     0.125
6     3.476     3.370     0.067
6     3.010     4.696     0.121
6     1.665     4.931    -0.133
6     0.671     3.924    -0.121
O=C1OC2(c3c1cccc3)c1cc(Cl)c(cc1Oc1c2cc(Cl)c(c1)O)O
8    -0.200     2.970     2.582
6    -0.137     2.316     1.567
8     0.029     0.963     1.591
6     0.037     0.385     0.213
6    -0.074     1.629    -0.646
6    -0.215     2.746     0.162
6    -0.435     4.014    -0.366
6    -0.517     4.122    -1.742
6    -0.367     2.999    -2.558
6    -0.135     1.732    -2.031
6     1.315    -0.409     0.059
6     2.570     0.203     0.158
6     3.733    -0.534     0.058
17     5.271     0.272     0.138
6     3.699    -1.934    -0.125
6     2.457    -2.571    -0.203
6     1.296    -1.790    -0.130
8     0.136    -2.508    -0.247
6    -1.067    -1.873    -0.131
6    -1.177    -0.503     0.081
6    -2.466     0.034     0.187
6    -3.575    -0.777     0.090
17    -5.160    -0.094     0.221
6    -3.452    -2.160    -0.125
6    -2.178    -2.721    -0.236
8    -4.565    -2.915    -0.224
8     4.873    -2.591    -0.205
O=C1Nc2cccc(c2)C(=O)Nc2cc(C(=O)Nc3cc1ccc3)ccc2
8    -3.647    -2.441     1.367
6    -2.951    -1.613     0.791
7    -3.221    -0.293     0.855
6    -2.479     0.696     0.117
6    -2.639     0.788    -1.252
6    -1.907     1.711    -1.991
6    -1.057     2.594    -1.321
6    -0.897     2.489     0.055
6    -1.604     1.545     0.782
6     0.079     3.361     0.792
8    -0.291     4.379     1.367
7     1.356     2.935     0.855
6     1.842     1.798     0.117
6     2.140     0.616     0.782
6     2.604    -0.468     0.055
6     2.872    -1.749     0.791
8     3.938    -1.938     1.367
7     1.864    -2.642     0.855
6     0.636    -2.495     0.117
6    -0.537    -2.162     0.782
6    -1.708    -2.021     0.055
6    -1.718    -2.213    -1.321
6    -0.528    -2.506    -1.991
6     0.637    -2.679    -1.252
6     2.776    -0.381    -1.321
6     2.435     0.796    -1.991
6     2.002     1.892    -1.251
O=C1NCc2scc(n2)C(=O)NCc2nc(C(=O)NCc3nc1cs3)cs2
8     1.683     4.482    -0.458
6     1.076     3.479    -0.069
7     1.709     2.364     0.314
6     3.144     2.240     0.130
6     3.504     0.790     0.073
16     5.142     0.255    -0.092
6     4.607    -1.362    -0.107
6     3.260    -1.403     0.014
7     2.629    -0.179     0.119
6     2.478    -2.678     0.049
8     3.026    -3.751    -0.115
7     1.166    -2.515     0.258
6     0.308    -3.684     0.449
6    -1.100    -3.283     0.099
7    -1.573    -2.095     0.323
6    -2.910    -2.014    -0.021
6    -3.624    -0.742     0.187
8    -4.805    -0.588    -0.124
7    -2.864     0.226     0.722
6    -3.342     1.567     1.028
6    -2.355     2.550     0.447
7    -1.064     2.405     0.589
6    -0.409     3.443    -0.031
6    -1.189     4.363    -0.645
16    -2.831     3.941    -0.452
6    -3.444    -3.165    -0.502
16    -2.266    -4.393    -0.536
O=C1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]1[C@@H]2CCC1)C)C
8     5.634     0.692     1.446
6     4.694     0.657     0.680
6     4.056     1.930     0.197
6     2.523     1.888     0.247
6     1.928     0.681    -0.508
6     2.583    -0.599     0.090
6     4.144    -0.659     0.133
6     4.809    -0.897    -1.242
6     4.592    -1.791     1.068
6     1.935    -1.852    -0.495
6     0.462    -1.931    -0.086
6    -0.365    -0.704    -0.523
6     0.402     0.607    -0.149
6    -0.391     1.846    -0.591
6    -1.780     1.887     0.055
6    -2.559     0.600    -0.221
6    -1.766    -0.668     0.236
6    -1.564    -0.654     1.773
6    -2.606    -1.932    -0.088
6    -4.050    -1.904     0.441
6    -4.750    -0.653    -0.057
6    -3.970     0.593     0.374
6    -4.917     1.777     0.099
6    -6.356     1.147     0.200
6    -6.152    -0.348     0.509
6    -0.580    -0.829    -2.055
6     2.174     0.887    -2.013
O1Cc2cccc(c2)COCc2cccc(COCc3cc(C1)ccc3)c2
8     1.160     2.768     0.918
6     2.582     2.881     0.669
6     3.143     1.651    -0.027
6     3.558     1.723    -1.333
6     4.041     0.604    -2.005
6     4.042    -0.622    -1.338
6     3.609    -0.729    -0.025
6     3.197     0.440     0.643
6     3.609    -2.066     0.681
8     2.278    -2.479     1.031
6     1.507    -2.942    -0.062
6     0.058    -2.589     0.168
6    -0.519    -2.771     1.419
6    -1.853    -2.461     1.674
6    -2.615    -1.947     0.636
6    -2.080    -1.773    -0.632
6    -2.941    -1.312    -1.797
8    -4.149    -0.693    -1.356
6    -4.129     0.719    -1.456
6    -3.198     1.375    -0.460
6    -1.936     1.823    -0.796
6    -1.021     2.248     0.156
6     0.384     2.608    -0.251
6    -1.430     2.321     1.482
6    -2.738     1.982     1.846
6    -3.576     1.476     0.869
6    -0.749    -2.099    -0.852
N#CC1=C2[C@H](CCc3c2cccc3)C[C@@]2(C1=N)C(=O)Nc1c2cc(C)cc1
7    -1.599     1.452    -3.289
6    -1.178     1.218    -2.255
6    -0.569     1.005    -0.964
6    -1.270     0.545     0.104
6    -0.683     0.629     1.494
6    -1.705     1.385     2.355
6    -3.012     0.640     2.458
6    -3.451    -0.001     1.169
6    -2.625    -0.023     0.037
6    -3.068    -0.697    -1.118
6    -4.308    -1.290    -1.158
6    -5.124    -1.248    -0.046
6    -4.698    -0.621     1.103
6     0.687     1.302     1.551
6     1.582     0.882     0.356
6     0.870     1.324    -0.920
7     1.554     1.848    -1.852
6     2.942     1.591     0.458
8     3.121     2.777     0.640
7     3.921     0.651     0.361
6     3.374    -0.639     0.221
6     1.983    -0.579     0.232
6     1.253    -1.733     0.062
6     1.901    -2.963    -0.099
6     1.106    -4.221    -0.304
6     3.277    -2.980    -0.082
6     4.040    -1.831     0.067
Clc1ccc2c(c1)cc1c(n2)C[C@H]2C[C@@H]1Cc1c2cc2c(n1)ccc(c2)Cl
17    -7.006    -1.930     0.779
6    -5.530    -1.296     0.104
6    -5.149    -1.736    -1.166
6    -4.033    -1.211    -1.739
6    -3.250    -0.249    -1.062
6    -3.626     0.156     0.240
6    -4.803    -0.383     0.809
6    -2.788     1.102     0.904
6    -1.687     1.600     0.243
6    -1.436     1.156    -1.091
7    -2.168     0.255    -1.711
6    -0.327     1.762    -1.917
6     0.730     2.500    -1.095
6     0.006     3.429    -0.115
6    -0.742     2.584     0.904
6     0.298     1.880     1.782
6     1.445     1.262     1.016
6     1.658     1.554    -0.357
6     2.708     0.929    -1.004
6     3.586     0.099    -0.255
6     3.313    -0.090     1.119
7     2.225     0.469     1.725
6     4.191    -0.876     1.902
6     5.286    -1.452     1.348
6     5.537    -1.280    -0.020
6     4.728    -0.532    -0.814
17     6.944    -2.052    -0.695
Br[C@@H]1[C@@H]2S[C@H](c3c1cc1ccccc1n3)[C@H](c1c2nc2ccccc2c1)Br
35    -2.058    -2.352     1.977
6    -0.822    -1.559     0.634
6     0.407    -1.019     1.347
16     0.004     0.415     2.352
6    -0.357     1.430     0.907
6    -1.422     0.835     0.006
6    -1.590    -0.566    -0.191
6    -2.511    -0.989    -1.135
6    -3.288    -0.023    -1.818
6    -4.252    -0.331    -2.801
6    -5.015     0.638    -3.386
6    -4.849     1.973    -2.995
6    -3.909     2.331    -2.083
6    -3.095     1.344    -1.484
7    -2.148     1.755    -0.597
6     0.919     1.706     0.105
6     1.689     0.494    -0.317
6     1.478    -0.765     0.295
7     2.106    -1.876    -0.047
6     3.041    -1.798    -1.033
6     3.731    -2.987    -1.393
6     4.651    -2.960    -2.371
6     4.953    -1.783    -3.061
6     4.310    -0.622    -2.738
6     3.328    -0.600    -1.727
6     2.613     0.572    -1.339
35     2.062     2.910     1.186
Br[C@@H]1[C@@H]2C[C@H](c3c1cc1ccccc1n3)[C@H](c1c2nc2ccccc2c1)Br
35     2.053     2.829     1.433
6     0.858     1.732     0.279
6    -0.377     1.352     1.102
6    -0.001     0.315     2.151
6     0.407    -0.964     1.410
6     1.455    -0.719     0.340
6     1.646     0.561    -0.237
6     2.572     0.674    -1.249
6     3.282    -0.481    -1.676
6     4.249    -0.481    -2.737
6     4.911    -1.625    -3.069
6     4.636    -2.816    -2.409
6     3.713    -2.882    -1.422
6     3.018    -1.705    -1.032
7     2.099    -1.810    -0.023
6    -0.806    -1.558     0.699
6    -1.586    -0.559    -0.109
6    -1.443     0.832     0.162
7    -2.179     1.759    -0.425
6    -3.127     1.380    -1.326
6    -3.962     2.365    -1.885
6    -4.864     2.027    -2.851
6    -4.979     0.698    -3.290
6    -4.209    -0.272    -2.746
6    -3.264     0.027    -1.748
6    -2.462    -0.945    -1.094
35    -1.989    -2.363     2.064
c1nc2ccc3c4c2c(n1)ccc4c1c2c3ccc3c2c(cc1)ncn3
6     5.474    -0.005     0.037
7     4.895    -1.202     0.023
6     3.552    -1.203    -0.010
6     2.841    -2.443    -0.028
6     1.499    -2.445    -0.029
6     0.709    -1.253    -0.006
6     1.394     0.003    -0.016
6     2.820    -0.002    -0.016
6     3.557     1.203    -0.017
7     4.899     1.209     0.012
6     2.835     2.450    -0.027
6     1.485     2.449    -0.019
6     0.714     1.246    -0.009
6    -0.709     1.253     0.006
6    -1.394    -0.003     0.016
6    -0.714    -1.246     0.009
6    -1.485    -2.449     0.019
6    -2.835    -2.450     0.027
6    -3.557    -1.203     0.017
6    -2.820     0.002     0.016
6    -3.552     1.203     0.010
6    -2.841     2.444     0.028
6    -1.499     2.445     0.029
7    -4.895     1.202    -0.023
6    -5.474     0.005    -0.037
7    -4.899    -1.209    -0.012
c1nc2-c3cc4CCc5cc([C@@]6(n2c1)N=CC=N6)c(CCc3cc4)cc5
6    -2.635     2.716    -0.916
7    -1.255     2.829    -0.876
6    -0.811     1.676    -0.447
6     0.633     1.466    -0.158
6     1.488     1.119    -1.196
6     2.805     0.744    -0.943
6     3.485    -0.239    -1.865
6     2.796    -1.661    -1.832
6     1.832    -1.823    -0.678
6     0.479    -1.549    -0.842
6    -0.320    -1.151     0.229
6    -1.745    -0.691    -0.068
7    -1.838     0.786    -0.195
6    -3.021     1.472    -0.509
7    -2.179    -1.293    -1.344
6    -3.130    -2.097    -1.045
6    -3.439    -2.006     0.429
7    -2.653    -1.164     0.989
6     0.239    -1.037     1.504
6    -0.288    -0.106     2.572
6     0.159     1.394     2.321
6     1.105     1.523     1.153
6     2.485     1.438     1.341
6     3.322     1.030     0.311
6     1.507    -1.597     1.686
6     2.293    -1.973     0.618
c1ccc2c(c1)ccc1c2c2c(cc1)ccc1c2c2cccnc2cc1
6    -1.879    -3.336     1.385
6    -0.791    -2.602     1.776
6    -0.596    -1.318     1.295
6    -1.534    -0.714     0.415
6    -2.713    -1.453     0.112
6    -2.830    -2.779     0.562
6    -3.799    -0.797    -0.546
6    -3.751     0.536    -0.764
6    -2.572     1.302    -0.533
6    -1.388     0.651    -0.071
6    -0.175     1.417    -0.020
6    -0.292     2.851    -0.024
6    -1.526     3.444    -0.428
6    -2.594     2.707    -0.721
6     0.806     3.648     0.383
6     1.962     3.101     0.785
6     2.197     1.707     0.592
6     1.181     0.886     0.064
6     1.584    -0.409    -0.466
6     0.824    -1.194    -1.353
6     1.272    -2.425    -1.758
6     2.534    -2.903    -1.300
7     3.325    -2.141    -0.545
6     2.890    -0.907    -0.162
6     3.827    -0.092     0.553
6     3.486     1.175     0.859
c1ccc2c(c1)ccc1c2c2c(cc1)ccc1c2c2ccccc2cc1
6     2.285     3.110     1.396
6     1.184     2.426     1.948
6     0.852     1.142     1.595
6     1.615     0.487     0.572
6     2.811     1.117     0.111
6     3.103     2.448     0.530
6     3.744     0.395    -0.693
6     3.552    -0.915    -0.944
6     2.333    -1.559    -0.592
6     1.276    -0.814    -0.016
6    -0.039    -1.422     0.021
6    -0.100    -2.845    -0.009
6     1.040    -3.593    -0.431
6     2.168    -2.954    -0.813
6    -1.283    -3.515     0.387
6    -2.382    -2.813     0.760
6    -2.435    -1.406     0.579
6    -1.303    -0.707     0.090
6    -1.519     0.646    -0.424
6    -0.622     1.323    -1.285
6    -0.914     2.554    -1.819
6    -2.118     3.199    -1.499
6    -3.025     2.557    -0.689
6    -2.771     1.276    -0.166
6    -3.799     0.585     0.539
6    -3.652    -0.720     0.853
c1ccc2c(c1)c1c(s2)[cH-]c2c1cc1[cH-]c3c(c1c2)c1c(s3)cccc1
6     5.634     2.400    -0.020
6     6.710     1.493    -0.025
6     6.482     0.128    -0.008
6     5.164    -0.326     0.014
6     4.066     0.579     0.034
6     4.327     1.956     0.015
6     2.832    -0.139     0.036
6     3.000    -1.520     0.012
16     4.662    -2.001    -0.013
6     1.726    -2.193     0.018
6     0.751    -1.178     0.004
6     1.399     0.124     0.023
6     0.666     1.282     0.031
6    -0.751     1.178    -0.004
6    -1.726     2.193    -0.018
6    -3.000     1.520    -0.012
6    -2.832     0.139    -0.036
6    -1.399    -0.124    -0.023
6    -0.666    -1.282    -0.031
6    -4.067    -0.579    -0.034
6    -5.164     0.326    -0.015
16    -4.662     2.001     0.013
6    -6.482    -0.128     0.008
6    -6.710    -1.493     0.025
6    -5.634    -2.401     0.021
6    -4.327    -1.956    -0.014
c1ccc2c(c1)c1[cH-]c3c(c1s2)cc1c(c3)c2sc3c(c2[cH-]1)cccc3
6    -7.021    -1.439     0.102
6    -7.467    -0.118     0.160
6    -6.571     0.936     0.077
6    -5.219     0.642    -0.035
6    -4.740    -0.691    -0.082
6    -5.682    -1.735    -0.029
6    -3.299    -0.713    -0.111
6    -2.233    -1.672    -0.127
6    -1.023    -0.953    -0.071
6    -1.314     0.475    -0.043
6    -2.747     0.565    -0.077
16    -3.918     1.822    -0.067
6    -0.310     1.414     0.028
6     1.023     0.953     0.072
6     1.314    -0.475     0.043
6     0.311    -1.415    -0.028
6     2.747    -0.565     0.077
16     3.918    -1.823     0.067
6     5.219    -0.642     0.035
6     4.740     0.691     0.082
6     3.300     0.713     0.111
6     2.233     1.672     0.127
6     5.682     1.735     0.029
6     7.021     1.439    -0.102
6     7.466     0.118    -0.160
6     6.571    -0.936    -0.078
c1ccc2c(c1)/[C-]=[C-]\c1ccccc1[C-]=C=C=[C-]c1c(/[C-]=[C-]\2)cccc1
6    -0.733     4.913     0.012
6     0.658     4.936     0.007
6     1.366     3.752    -0.011
6     0.715     2.504    -0.008
6    -0.699     2.481    -0.012
6    -1.395     3.704     0.003
6    -1.505     1.299    -0.023
6    -2.384     0.470    -0.006
6    -3.466    -0.462     0.016
6    -4.786    -0.002     0.018
6    -5.844    -0.898     0.022
6    -5.609    -2.272     0.025
6    -4.306    -2.750     0.023
6    -3.230    -1.860     0.015
6    -1.881    -2.304    -0.016
6    -0.682    -2.439    -0.052
6     0.676    -2.421    -0.066
6     1.870    -2.257    -0.049
6     3.226    -1.831    -0.013
6     3.488    -0.441    -0.002
6     2.424     0.516    -0.005
6     1.551     1.342    -0.001
6     4.819    -0.011     0.004
6     5.855    -0.928     0.027
6     5.590    -2.295     0.061
6     4.282    -2.745     0.033
c1ccc2c(-c3ccc4n3[SiH-]3(O2)Oc2ccccc2-c2n3c([CH+]4)cc2)c1
6    -4.533     2.462    -0.343
6    -3.464     3.319    -0.606
6    -2.161     2.855    -0.561
6    -1.912     1.523    -0.247
6    -2.982     0.626    -0.038
6    -2.704    -0.789     0.072
6    -3.592    -1.897     0.067
6    -2.832    -3.035     0.053
6    -1.465    -2.629     0.038
7    -1.423    -1.238     0.083
14    -0.029    -0.138     0.768
8    -0.619     1.127    -0.180
8     1.245     0.892     1.333
6     2.338     1.248     0.628
6     2.827     2.561     0.704
6     3.975     2.905     0.010
6     4.659     1.969    -0.738
6     4.187     0.671    -0.807
6     3.016     0.297    -0.131
6     2.477    -1.050    -0.200
7     1.158    -1.333     0.114
6     0.972    -2.710    -0.134
6    -0.281    -3.363    -0.090
6     2.196    -3.244    -0.556
6     3.119    -2.216    -0.611
6    -4.298     1.131    -0.072
c1cc2[nH]c(=c3[nH]c4cccc5c4c([nH]3)ccc5)[nH]c3c2c(c1)ccc3
6     4.728    -2.328    -0.095
6     3.377    -2.411     0.266
6     2.604    -1.273     0.339
7     1.225    -1.278     0.585
6     0.547    -0.053     0.380
6    -0.547     0.053    -0.380
7    -1.206    -1.094    -0.897
6    -2.539    -1.205    -0.427
6    -3.148    -2.417    -0.254
6    -4.486    -2.461     0.168
6    -5.182    -1.326     0.405
6    -4.590    -0.059     0.243
6    -3.225     0.003    -0.146
6    -2.604     1.273    -0.339
7    -1.225     1.277    -0.585
6    -3.377     2.411    -0.266
6    -4.728     2.328     0.095
6    -5.309     1.142     0.381
7     1.206     1.094     0.897
6     2.539     1.205     0.427
6     3.225    -0.003     0.146
6     4.590     0.059    -0.243
6     5.309    -1.142    -0.381
6     5.182     1.326    -0.405
6     4.486     2.461    -0.168
6     3.148     2.417     0.254
[nH+]1cc2ccc3c4c2c(c1)ccc4c1c2c3ccc3c2c(cc1)c[nH+]c3
7     5.576    -0.005     0.011
6     4.920     1.183    -0.024
6     3.536     1.220    -0.025
6     2.827     2.456     0.003
6     1.477     2.460     0.021
6     0.703     1.247     0.010
6     1.394     0.004    -0.009
6     2.819    -0.001    -0.018
6     3.534    -1.222     0.009
6     4.927    -1.176     0.028
6     2.823    -2.447     0.000
6     1.483    -2.460    -0.009
6     0.711    -1.250    -0.006
6    -0.703    -1.247    -0.010
6    -1.394    -0.004     0.009
6    -0.711     1.250     0.006
6    -1.483     2.460     0.009
6    -2.823     2.447    -0.000
6    -3.534     1.222    -0.009
6    -2.819     0.001     0.018
6    -3.536    -1.220     0.025
6    -2.827    -2.456    -0.003
6    -1.477    -2.460    -0.021
6    -4.920    -1.183     0.024
7    -5.576     0.005    -0.011
6    -4.927     1.176    -0.028
[SiH3]C#Cc1c2cc3sccc3cc2c(c2c1cc1ccsc1c2)C#C[SiH3]
14     1.101     5.799    -0.033
6     0.778     3.986    -0.011
6     0.543     2.804     0.008
6     0.272     1.387     0.016
6     1.347     0.472    -0.011
6     2.694     0.918     0.017
6     3.717     0.007     0.013
16     5.430     0.329     0.054
6     5.768    -1.377    -0.032
6     4.660    -2.157    -0.060
6     3.448    -1.401    -0.037
6     2.158    -1.855    -0.065
6     1.076    -0.938    -0.039
6    -0.272    -1.387    -0.016
6    -1.347    -0.472     0.011
6    -1.076     0.938     0.039
6    -2.158     1.854     0.065
6    -3.448     1.401     0.037
6    -4.660     2.157     0.060
6    -5.768     1.377     0.032
16    -5.430    -0.329    -0.054
6    -3.717    -0.008    -0.013
6    -2.694    -0.918    -0.017
6    -0.543    -2.804    -0.008
6    -0.778    -3.986     0.011
14    -1.101    -5.799     0.033
O=C1NC(=O)c2c3c1c1sccc1c1c3c(c3c2ccs3)C(=O)NC1=O
8    -3.428    -2.492     0.152
6    -2.226    -2.251     0.055
7    -1.308    -3.293    -0.070
6     0.077    -3.127    -0.036
8     0.815    -4.100    -0.036
6     0.607    -1.761    -0.005
6    -0.267    -0.668     0.003
6    -1.677    -0.863     0.034
6    -2.538     0.219     0.034
16    -4.183    -0.091    -0.095
6    -4.420     1.592     0.050
6    -3.220     2.364    -0.029
6    -1.993     1.548     0.019
6    -0.607     1.761     0.005
6     0.267     0.668    -0.003
6     1.677     0.863    -0.034
6     2.539    -0.219    -0.034
6     1.993    -1.549    -0.019
6     3.220    -2.364     0.029
6     4.420    -1.592    -0.050
16     4.183     0.091     0.095
6     2.226     2.251    -0.055
8     3.428     2.492    -0.152
7     1.308     3.293     0.070
6    -0.077     3.127     0.036
8    -0.815     4.100     0.036
O=C1N2Cc3ccccc3CN3[C@H]2[C@@H]2N1Cc1ccccc1CN2C3=O
8    -0.391    -0.172     2.668
6    -0.244     0.715     1.849
7     0.937     1.188     1.373
6     2.234     0.653     1.751
6     2.749    -0.425     0.821
6     3.097    -1.672     1.356
6     3.557    -2.669     0.528
6     3.695    -2.444    -0.816
6     3.385    -1.218    -1.369
6     2.897    -0.189    -0.544
6     2.629     1.182    -1.128
7     1.267     1.680    -0.968
6     0.781     2.174     0.317
6    -0.793     2.187     0.119
7    -1.264     1.442     1.265
6    -2.633     0.960     1.338
6    -2.916    -0.267     0.507
6    -3.428    -1.408     1.112
6    -3.757    -2.517     0.374
6    -3.559    -2.523    -0.980
6    -3.039    -1.417    -1.613
6    -2.724    -0.269    -0.870
6    -2.210     0.949    -1.601
7    -0.928     1.431    -1.127
6     0.259     1.117    -1.702
8     0.394     0.461    -2.731
N1CCOc2ccccc2OCCNCCOc2c(OCC1)cccc2
7     0.799    -3.399     0.413
6     2.016    -3.588    -0.399
6     3.230    -2.738    -0.053
8     2.825    -1.367    -0.045
6     3.818    -0.410     0.018
6     5.172    -0.669     0.019
6     6.076     0.388     0.008
6     5.629     1.690     0.007
6     4.263     1.962     0.040
6     3.356     0.917     0.058
8     1.989     1.056     0.097
6     1.444     2.375    -0.083
6    -0.058     2.169    -0.039
7    -0.799     3.399    -0.413
6    -2.016     3.588     0.399
6    -3.230     2.738     0.052
8    -2.825     1.367     0.045
6    -3.818     0.410    -0.018
6    -3.356    -0.917    -0.058
8    -1.989    -1.056    -0.097
6    -1.444    -2.375     0.083
6     0.058    -2.169     0.039
6    -4.263    -1.962    -0.040
6    -5.629    -1.690    -0.006
6    -6.076    -0.388    -0.008
6    -5.172     0.669    -0.018
Fc1ccc2c(c1)c(=O)c1c([nH]2)cc2c(c1)[nH]c1c(c2=O)cc(cc1)F
9     7.359    -0.593     0.081
6     6.103    -0.058     0.015
6     5.977     1.314    -0.069
6     4.725     1.878    -0.090
6     3.566     1.066    -0.018
6     3.734    -0.329    -0.022
6     5.028    -0.884     0.005
6     2.582    -1.236    -0.029
8     2.707    -2.459    -0.042
6     1.269    -0.577    -0.017
6     1.158     0.833     0.026
7     2.301     1.638     0.054
6    -0.127     1.375     0.034
6    -1.269     0.577     0.017
6    -1.158    -0.834    -0.026
6     0.127    -1.375    -0.034
7    -2.301    -1.638    -0.054
6    -3.566    -1.066     0.018
6    -3.734     0.329     0.022
6    -2.582     1.236     0.029
8    -2.707     2.459     0.042
6    -5.028     0.884    -0.005
6    -6.103     0.058    -0.015
6    -5.977    -1.314     0.069
6    -4.725    -1.878     0.090
9    -7.359     0.593    -0.081
Clc1ccc2c(c1)[C@]1(C[C@@H]([C@]3(C1)C(=O)Nc1c3cc(Cl)cc1)O)C(=O)N2
17    -5.092    -2.282    -0.709
6    -4.359    -0.699    -0.565
6    -5.080     0.405    -0.955
6    -4.507     1.636    -0.898
6    -3.209     1.746    -0.441
6    -2.493     0.639    -0.020
6    -3.064    -0.609    -0.062
6    -1.098     1.082     0.391
6    -0.737     0.777     1.886
6     0.782     0.539     1.908
6     0.954    -0.361     0.606
6     0.093     0.437    -0.407
6     0.459    -1.820     0.873
8    -0.638    -2.183     1.257
7     1.530    -2.651     0.669
6     2.659    -1.952     0.219
6     2.365    -0.589     0.156
6     3.320     0.297    -0.293
6     4.556    -0.209    -0.684
17     5.766     0.899    -1.278
6     4.848    -1.582    -0.613
6     3.884    -2.455    -0.172
8     1.512     1.734     1.725
6    -1.174     2.599     0.142
8    -0.249     3.390     0.315
7    -2.402     2.893    -0.324
C\1=C\c2ccc(s2)[CH+]c2ccc(s2)/C=C\c2sc([CH+]c3sc1cc3)cc2
6    -4.210    -0.682     0.040
6    -4.206     0.705     0.040
6    -3.239     1.718    -0.003
6    -3.569     3.088     0.025
6    -2.497     3.935     0.012
6    -1.246     3.288    -0.019
16    -1.503     1.559    -0.063
6     0.011     3.916    -0.000
6     1.264     3.282     0.019
6     2.519     3.922    -0.012
6     3.587     3.068    -0.025
6     3.249     1.700     0.003
16     1.512     1.551     0.063
6     4.210     0.682    -0.040
6     4.206    -0.705    -0.040
6     3.239    -1.718     0.003
16     1.503    -1.559     0.063
6     1.246    -3.288     0.019
6    -0.011    -3.917    -0.000
6    -1.264    -3.282    -0.019
16    -1.512    -1.551    -0.063
6    -3.249    -1.700    -0.003
6    -3.587    -3.068     0.025
6    -2.519    -3.922     0.012
6     2.497    -3.935    -0.012
6     3.569    -3.088    -0.025
C[C@]12[C@@]3(C)c4c([C@]2(C)c2c([C@]1(C)c1c3cccc1)cccc2)cccc4
6     0.173     0.097    -3.020
6     0.053     0.035    -1.494
6     0.473     1.397    -0.787
6     0.818     2.553    -1.736
6    -0.746     1.771     0.038
6    -1.800     0.896    -0.149
6    -1.424    -0.293    -1.002
6    -2.464    -0.568    -2.107
6    -1.252    -1.499    -0.098
6     0.069    -1.900     0.008
6     1.000    -1.092    -0.873
6     1.699    -2.021    -1.872
6     1.996    -0.312    -0.050
6     1.681     1.033     0.039
6     2.500     1.876     0.783
6     3.628     1.391     1.442
6     3.942     0.034     1.327
6     3.125    -0.799     0.588
6     0.389    -2.941     0.874
6    -0.582    -3.576     1.626
6    -1.922    -3.178     1.491
6    -2.241    -2.138     0.631
6    -3.001     1.135     0.498
6    -3.160     2.198     1.363
6    -2.073     3.057     1.583
6    -0.881     2.844     0.897
CC1(C)c2cccc3c2B2c4c1cccc4C(c1c2c(C3)ccc1)(C)C
6    -3.332    -1.684     1.258
6    -2.567    -1.265    -0.058
6    -3.291    -1.686    -1.320
6    -2.535     0.292    -0.059
6    -3.768     0.985    -0.073
6    -3.783     2.441    -0.010
6    -2.599     3.092     0.074
6    -1.374     2.433     0.049
6    -1.345     1.027    -0.000
5    -0.008     0.304    -0.014
6    -0.023    -1.207     0.010
6    -1.208    -1.950    -0.040
6    -1.158    -3.335     0.022
6     0.029    -4.013     0.104
6     1.266    -3.275     0.071
6     1.327    -1.871     0.018
6     2.615    -1.162    -0.029
6     2.512     0.397    -0.051
6     1.276     1.068     0.037
6     1.256     2.510    -0.002
6    -0.120     3.244     0.105
6     2.500     3.178     0.001
6     3.635     2.601    -0.012
6     3.753     1.113    -0.044
6     3.413    -1.640     1.166
6     3.527    -1.564    -1.204
CC1(C)CCC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]1[C@@H]2CCC1)C)C
6    -5.181    -0.599     0.990
6    -4.435    -0.560    -0.351
6    -4.851    -1.808    -1.150
6    -4.805     0.662    -1.181
6    -4.308     1.970    -0.626
6    -2.787     1.949    -0.528
6    -2.227     0.789     0.312
6    -2.880    -0.530    -0.225
6    -2.273    -1.745     0.470
6    -0.781    -1.862     0.142
6     0.044    -0.612     0.511
6    -0.698     0.672     0.007
6     0.105     1.927     0.374
6     1.535     1.882    -0.150
6     2.275     0.609     0.242
6     1.464    -0.661    -0.196
6     1.329    -0.687    -1.741
6     2.245    -1.948     0.185
6     3.721    -1.962    -0.257
6     4.465    -0.723     0.228
6     3.713     0.532    -0.256
6     4.705     1.685     0.017
6     6.076     1.019    -0.289
6     5.863    -0.487    -0.367
6     0.200    -0.609     2.046
6    -2.515     1.099     1.792
c1ccc2c(c1)nc1c(c2)C[C@H]2C[C@@H]1Cc1c2nc2c(c1)cccc2
6    -5.212    -1.982     0.741
6    -5.320    -2.062    -0.653
6    -4.513    -1.322    -1.474
6    -3.517    -0.495    -0.854
6    -3.446    -0.387     0.561
6    -4.314    -1.154     1.391
7    -2.550     0.450     1.168
6    -1.645     1.068     0.429
6    -1.537     0.897    -0.976
6    -2.497     0.152    -1.602
6    -0.380     1.492    -1.771
6     0.700     2.130    -0.872
6     0.015     2.947     0.213
6    -0.706     1.993     1.180
6     0.360     1.201     1.955
6     1.457     0.651     1.076
6     1.606     1.069    -0.272
7     2.556     0.610    -1.077
6     3.459    -0.293    -0.585
6     3.409    -0.768     0.755
6     2.373    -0.255     1.558
6     4.422    -1.664     1.220
6     5.381    -2.088     0.344
6     5.403    -1.629    -0.987
6     4.493    -0.736    -1.484
c1ccc2c(c1)cc1c(c2)O[B-]2(O1)Oc1c(O2)cc2c(c1)cccc2
6     6.994    -0.384    -0.484
6     6.994     0.656     0.427
6     5.774     1.107     0.893
6     4.548     0.526     0.480
6     4.566    -0.521    -0.461
6     5.830    -0.978    -0.942
6     3.350    -1.104    -0.936
6     2.185    -0.562    -0.442
6     2.163     0.446     0.523
6     3.294     1.010     1.011
8     0.879     0.747     0.867
5     0.012    -0.083     0.025
8     0.922    -0.918    -0.782
8    -0.875     0.794    -0.805
6    -2.153     0.488    -0.514
6    -2.194    -0.569     0.433
8    -0.941    -0.926     0.794
6    -3.362    -1.075     0.897
6    -4.563    -0.532     0.430
6    -4.543     0.571    -0.505
6    -3.301     1.077    -0.979
6    -5.787     1.103    -0.906
6    -6.954     0.636    -0.427
6    -6.999    -0.428     0.490
6    -5.830    -0.989     0.888
c1ccc2c(c1)cc1c(c2)OC2(O1)Oc1c(O2)cc2c(c1)cccc2
6    -6.897    -0.410     0.648
6    -6.893     0.656    -0.267
6    -5.729     1.090    -0.802
6    -4.486     0.517    -0.458
6    -4.480    -0.555     0.499
6    -5.731    -1.001     1.016
6    -3.221    -1.135     0.931
6    -2.107    -0.553     0.415
6    -2.139     0.424    -0.578
6    -3.284     0.982    -1.029
8    -0.844     0.679    -0.988
6     0.006    -0.057    -0.139
8    -0.796    -0.853     0.692
8     0.775     0.829     0.628
6     2.085     0.537     0.381
6     2.149    -0.538    -0.517
8     0.870    -0.864    -0.877
6     3.319    -1.089    -0.905
6     4.508    -0.533    -0.395
6     4.457     0.604     0.498
6     3.187     1.153     0.899
6     5.675     1.145     0.945
6     6.881     0.608     0.576
6     6.922    -0.506    -0.261
6     5.771    -1.063    -0.730
c1ccc2c(c1)CN1[SiH-]3(O2)Oc2ccccc2C=[N+]3c2c1cccc2
6     5.113     1.703     0.561
6     4.376     2.880     0.544
6     3.018     2.863     0.239
6     2.405     1.656    -0.087
6     3.148     0.475    -0.122
6     4.497     0.508     0.229
6     2.496    -0.791    -0.612
7     1.110    -0.934    -0.136
14     0.006     0.411     0.131
8     1.087     1.627    -0.415
8    -1.160     1.140    -0.871
6    -2.414     1.387    -0.440
6    -2.991     2.589    -0.836
6    -4.262     2.922    -0.380
6    -4.982     2.035     0.444
6    -4.414     0.853     0.815
6    -3.119     0.478     0.384
6    -2.577    -0.821     0.684
7    -1.325    -1.085     0.366
6    -0.741    -2.368     0.241
6     0.627    -2.243    -0.084
6     1.364    -3.397    -0.365
6     0.748    -4.644    -0.314
6    -0.602    -4.758    -0.015
6    -1.356    -3.621     0.254
c1ccc2-c3c([Si]4(c2c1)c1ccccc1-c1c4cccc1)cccc3
6    -2.348    -2.746    -2.255
6    -3.591    -2.266    -1.842
6    -3.713    -1.228    -0.934
6    -2.576    -0.633    -0.394
6    -2.555     0.487     0.580
6    -1.268     0.903     0.986
14     0.008    -0.103     0.063
6    -1.309    -1.103    -0.796
6    -1.221    -2.137    -1.714
6     1.171     0.941    -0.944
6     0.915     1.996    -1.809
6     1.942     2.750    -2.367
6     3.240     2.393    -2.030
6     3.530     1.350    -1.167
6     2.494     0.608    -0.615
6     2.636    -0.502     0.364
6     1.424    -0.992     0.896
6     1.458    -1.994     1.862
6     2.660    -2.533     2.322
6     3.846    -2.051     1.749
6     3.842    -1.056     0.791
6    -1.151     1.988     1.838
6    -2.262     2.683     2.332
6    -3.515     2.230     1.928
6    -3.667     1.151     1.073
c1ccc2-c3c(C4(c2c1)c1ccccc1-c1c4cccc1)cccc3
6     1.872    -2.438    -2.379
6     3.172    -1.990    -2.105
6     3.408    -0.979    -1.188
6     2.335    -0.377    -0.538
6     2.258     0.627     0.538
6     0.910     0.779     0.891
6     0.008    -0.038    -0.025
6     1.038    -0.803    -0.842
6     0.793    -1.827    -1.738
6    -0.997    -0.905     0.728
6    -0.732    -1.944     1.595
6    -1.802    -2.647     2.162
6    -3.115    -2.269     1.855
6    -3.370    -1.203     1.004
6    -2.306    -0.515     0.427
6    -2.257     0.577    -0.548
6    -0.920     0.852    -0.855
6    -0.565     1.833    -1.760
6    -1.577     2.579    -2.381
6    -2.919     2.303    -2.073
6    -3.257     1.312    -1.173
6     0.508     1.539     1.965
6     1.478     2.150     2.774
6     2.826     2.062     2.392
6     3.213     1.320     1.276
c1cc2n3c1[CH+]c1ccc4n1[SiH2-2]13n3c([CH+]2)ccc3[CH+]c2n1c([CH+]4)cc2
6    -4.057    -0.553     0.384
6    -4.057     0.548    -0.390
6    -2.692     0.978    -0.570
7    -1.851     0.000     0.004
6    -2.692    -0.976     0.572
6    -2.249    -2.200     1.000
6    -0.957    -2.668     0.574
6    -0.594    -3.988     0.368
6     0.595    -3.988    -0.368
6     0.958    -2.668    -0.574
7     0.000    -1.837    -0.000
14     0.000     0.004    -0.000
7    -0.000     1.836    -0.000
6    -0.960     2.665    -0.567
6    -2.250     2.198    -0.998
6    -0.597     3.990    -0.365
6     0.596     3.991     0.365
6     0.959     2.665     0.567
6     2.249     2.198     0.998
6     2.692     0.978     0.570
7     1.851     0.000    -0.004
6     2.693    -0.975    -0.572
6     2.250    -2.200    -1.000
6     4.057    -0.553    -0.384
6     4.057     0.549     0.390
[SiH3]C#Cc1c2cc3ccccc3cc2cc2c1cc1ccccc1c2
14    -0.181    -5.077     0.041
6    -0.031    -3.250    -0.011
6    -0.004    -2.037    -0.026
6     0.012    -0.609    -0.005
6    -1.211     0.097     0.031
6    -2.439    -0.579     0.059
6    -3.652     0.091     0.047
6    -4.906    -0.599     0.033
6    -6.071     0.082    -0.020
6    -6.078     1.503    -0.053
6    -4.922     2.202    -0.029
6    -3.654     1.535    -0.002
6    -2.446     2.211    -0.028
6    -1.201     1.541    -0.006
6     0.037     2.232    -0.033
6     1.254     1.525     0.001
6     1.247     0.072    -0.025
6     2.467    -0.624    -0.079
6     3.683     0.028    -0.060
6     4.923    -0.679    -0.133
6     6.096    -0.016    -0.078
6     6.124     1.404     0.068
6     4.979     2.110     0.135
6     3.704     1.465     0.051
6     2.512     2.166     0.065
[SiH3]C#C[c-]1c2sc3c(c2c2c1cccc2)c1c([c-]3C#C[SiH3])cccc1
14    -5.407    -3.749     0.226
6    -4.290    -2.328    -0.114
6    -3.474    -1.430    -0.174
6    -2.559    -0.351    -0.175
6    -1.194    -0.373    -0.142
16     0.036    -1.616    -0.115
6     1.257    -0.369    -0.045
6     0.710     0.980    -0.025
6    -0.648     0.973    -0.069
6    -1.797     1.879    -0.040
6    -2.960     1.074    -0.110
6    -4.218     1.638    -0.059
6    -4.308     3.022     0.083
6    -3.177     3.812     0.165
6    -1.900     3.253     0.098
6     1.851     1.889     0.023
6     3.022     1.093     0.008
6     2.622    -0.335    -0.028
6     3.494    -1.453    -0.028
6     4.195    -2.435    -0.002
14     5.183    -3.985     0.085
6     4.273     1.672     0.018
6     4.361     3.068     0.056
6     3.221     3.853     0.078
6     1.949     3.269     0.063
S1Cc2cccc(c2)Cc2cccc(c2)CSCc2cc(C1)ccc2
16    -4.053     1.874    -0.206
6    -4.140     0.417     0.890
6    -3.269    -0.767     0.507
6    -3.716    -1.671    -0.465
6    -2.993    -2.825    -0.786
6    -1.793    -3.061    -0.107
6    -1.270    -2.144     0.831
6    -2.037    -1.015     1.136
6     0.078    -2.415     1.460
6     1.275    -2.080     0.569
6     1.391    -2.569    -0.733
6     2.487    -2.278    -1.561
6     3.491    -1.463    -1.040
6     3.412    -0.942     0.261
6     2.318    -1.280     1.061
6     4.439     0.061     0.739
16     4.105     1.764     0.149
6     2.491     2.119     0.907
6     1.249     1.862     0.066
6    -0.008     2.344     0.469
6    -1.219     2.084    -0.180
6    -2.527     2.671     0.344
6    -1.151     1.287    -1.313
6     0.080     0.823    -1.786
6     1.270     1.130    -1.118
Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)ccc(c1)O
8     4.813    -2.539    -0.196
6     3.634    -1.869    -0.078
6     3.689    -0.518     0.224
6     2.502     0.183     0.339
6     1.261    -0.419     0.179
6     1.246    -1.777    -0.064
6     2.424    -2.520    -0.203
8     0.087    -2.489    -0.221
6    -1.124    -1.844    -0.102
6    -1.223    -0.480     0.131
6    -0.022     0.388     0.290
8    -0.051     0.990     1.664
6    -0.140     2.364     1.562
8    -0.197     3.039     2.599
6    -0.126     2.762     0.162
6    -0.018     1.608    -0.594
6     0.070     1.679    -1.985
6     0.011     2.957    -2.536
6    -0.125     4.098    -1.754
6    -0.185     4.024    -0.418
6    -2.513     0.057     0.222
6    -3.639    -0.754     0.099
6    -3.501    -2.125    -0.115
6    -2.242    -2.677    -0.224
8    -4.636    -2.857    -0.194
Oc1ccc2c(c1)Oc1c(C32NC(=O)c2c3cccc2)ccc(c1)O
8     3.163    -4.408     0.271
6     2.396    -3.283     0.162
6     3.050    -2.064     0.164
6     2.313    -0.905     0.064
6     0.927    -0.912    -0.051
6     0.310    -2.146    -0.043
6     1.027    -3.328     0.068
8    -1.053    -2.305    -0.148
6    -1.850    -1.177    -0.074
6    -1.337     0.108    -0.097
6     0.141     0.367    -0.270
7     0.433     0.881    -1.652
6     1.028     2.122    -1.682
8     1.326     2.746    -2.682
6     1.196     2.515    -0.271
6     0.669     1.531     0.549
6     0.677     1.696     1.917
6     1.215     2.869     2.431
6     1.756     3.838     1.607
6     1.757     3.671     0.248
6    -2.260     1.148     0.002
6    -3.608     0.923     0.116
6    -4.083    -0.377     0.128
6    -3.204    -1.430     0.028
8    -5.408    -0.681     0.255
Oc1cc2O[C@]3(C)CC[C@@H]4[C@@H](C(=C)CC[C@H]3Cc2c(c1)O)CC4(C)C
8    -5.741    -1.871     1.113
6    -4.733    -1.102     0.658
6    -3.441    -1.603     0.530
6    -2.408    -0.731     0.060
8    -1.221    -1.312    -0.113
6    -0.162    -0.618    -0.814
6    -0.432    -0.708    -2.316
6     0.999    -1.531    -0.270
6     2.430    -1.401    -0.764
6     3.349    -0.671     0.270
6     3.611     0.847     0.139
6     2.711     1.794     0.856
6     2.673     1.909     2.177
6     1.784     2.600    -0.022
6     0.980     1.722    -0.998
6    -0.100     0.860    -0.341
6    -1.493     1.565    -0.515
6    -2.614     0.617    -0.168
6    -3.951     1.052    -0.112
6    -5.023     0.217     0.300
8    -4.199     2.307    -0.467
6     5.063     0.516     0.606
6     4.858    -0.960     0.162
6     5.392    -2.019     1.109
6     5.375    -1.186    -1.256
O=[P@@H]1Oc2cccc(c2)[C@H](C)c2ccc([C@@H](c3cc(O1)ccc3)C)[nH]2
8     0.146     1.377    -2.327
15    -0.264     2.435    -1.423
8     0.568     2.548    -0.073
6     1.631     1.751     0.370
6     2.557     2.366     1.183
6     3.578     1.597     1.713
6     3.644     0.236     1.451
6     2.704    -0.369     0.626
6     1.703     0.407     0.067
6     2.790    -1.871     0.300
6     3.771    -2.039    -0.872
6     1.440    -2.406    -0.124
6     1.052    -3.086    -1.237
6    -0.362    -3.259    -1.173
6    -0.803    -2.679    -0.018
6    -2.206    -2.437     0.501
6    -2.449    -0.931     0.729
6    -1.924     0.007    -0.161
6    -2.235     1.341    -0.012
8    -1.755     2.339    -0.896
6    -3.074     1.792     0.984
6    -3.612     0.852     1.861
6    -3.297    -0.484     1.746
6    -3.195    -2.867    -0.601
7     0.304    -2.183     0.624
O=[P@@H]1Oc2cccc(c2)[C@@H](C)c2ccc([C@H](c3cc(O1)ccc3)C)[nH]2
8     0.918    -3.279    -0.634
15     0.817    -2.902     0.765
8    -0.593    -2.358     1.216
6    -1.550    -1.840     0.302
6    -2.244    -2.683    -0.512
6    -3.251    -2.161    -1.318
6    -3.525    -0.791    -1.305
6    -2.784     0.050    -0.500
6    -1.805    -0.491     0.334
6    -3.090     1.566    -0.447
6    -4.184     1.763     0.606
6    -1.847     2.325    -0.004
6    -1.602     3.143     1.082
6    -0.264     3.516     1.065
6     0.335     2.909    -0.008
6     1.756     2.901    -0.466
6     2.330     1.442    -0.511
6     1.815     0.467     0.339
6     2.350    -0.817     0.314
8     1.852    -1.770     1.208
6     3.387    -1.137    -0.526
6     3.904    -0.146    -1.323
6     3.402     1.131    -1.322
6     2.615     3.651     0.596
7    -0.651     2.190    -0.648
O=C1c2ccccc2C[C@@]21CCN(C12C(=O)c2c(C1=O)cccc2)C
8     0.071    -0.336    -2.560
6     0.313    -0.833    -1.479
6     1.630    -0.981    -0.837
6     2.833    -0.370    -1.180
6     3.933    -0.611    -0.377
6     3.831    -1.472     0.717
6     2.632    -2.096     1.045
6     1.513    -1.826     0.257
6     0.102    -2.351     0.401
6    -0.733    -1.433    -0.517
6    -1.969    -2.029    -1.241
6    -3.152    -1.793    -0.274
7    -2.589    -1.032     0.849
6    -1.440    -0.312     0.354
6    -1.693     0.956    -0.508
8    -2.647     1.135    -1.231
6    -0.585     1.901    -0.231
6     0.124     1.477     0.898
6    -0.497     0.248     1.445
8    -0.329    -0.224     2.552
6     1.243     2.162     1.348
6     1.644     3.284     0.640
6     0.923     3.721    -0.477
6    -0.195     3.041    -0.925
6    -3.568    -0.248     1.601
O=C1NC(=O)c2c3c1ccc1c3c(cc2)c2c3c1cccc3ccc2
8    -4.456     2.265    -0.039
6    -3.805     1.237    -0.029
7    -4.448    -0.005    -0.027
6    -3.792    -1.247     0.017
8    -4.439    -2.278     0.068
6    -2.324    -1.218    -0.014
6    -1.619     0.006    -0.006
6    -2.327     1.229     0.002
6    -1.633     2.415     0.062
6    -0.237     2.424     0.098
6     0.497     1.251     0.031
6    -0.197     0.004     0.000
6     0.499    -1.238    -0.028
6    -0.240    -2.418    -0.078
6    -1.627    -2.409    -0.062
6     1.970    -1.242    -0.002
6     2.663     0.002    -0.026
6     1.973     1.247     0.001
6     2.698     2.421     0.001
6     4.091     2.410    -0.026
6     4.794     1.234    -0.054
6     4.096    -0.006    -0.031
6     4.778    -1.237     0.017
6     4.087    -2.420     0.071
6     2.691    -2.421     0.049
O=C1C[C@@H]2OCC=C3[C@H]4[C@@H]2[C@@H]2N1c1ccccc1[C@]12CC[N@]([C@H]1C4)C3
8    -2.072     3.181    -0.185
6    -1.089     2.476    -0.295
6     0.309     3.025    -0.229
6     1.384     2.181     0.477
8     2.491     2.178    -0.420
6     3.682     1.581     0.105
6     3.725     0.123    -0.129
6     2.873    -0.728     0.414
6     1.793    -0.262     1.377
6     0.832     0.799     0.816
6     0.071     0.302    -0.402
7    -1.168     1.120    -0.480
6    -2.295     0.301    -0.169
6    -3.609     0.695     0.020
6    -4.519    -0.286     0.397
6    -4.122    -1.618     0.586
6    -2.812    -1.981     0.352
6    -1.890    -1.005    -0.015
6    -0.439    -1.169    -0.386
6    -0.236    -1.814    -1.768
6     1.218    -2.228    -1.760
7     1.505    -2.640    -0.353
6     0.389    -2.109     0.516
6     0.939    -1.463     1.780
6     2.845    -2.187     0.092
O=C1C[C@@H]2OCC=C3[C@H]4[C@@H]2[C@@H]2N1c1ccccc1[C@]12CC[N@H+]([C@H]1C4)C3
8    -2.052    -3.193     0.282
6    -1.068    -2.449     0.365
6     0.338    -2.976     0.331
6     1.347    -2.161    -0.507
8     2.543    -2.206     0.283
6     3.712    -1.593    -0.297
6     3.766    -0.131     0.031
6     2.861     0.726    -0.415
6     1.753     0.304    -1.367
6     0.805    -0.766    -0.796
6     0.061    -0.279     0.444
7    -1.174    -1.105     0.536
6    -2.297    -0.301     0.183
6    -3.615    -0.716    -0.037
6    -4.502     0.234    -0.498
6    -4.105     1.556    -0.740
6    -2.814     1.960    -0.455
6    -1.898     1.010     0.019
6    -0.459     1.189     0.436
6    -0.273     1.833     1.816
6     1.210     2.163     1.838
7     1.512     2.613     0.433
6     0.360     2.130    -0.462
6     0.900     1.523    -1.730
6     2.869     2.173    -0.042
O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]12CCC(=O)O1)C)C
8    -6.297     0.714    -1.432
6    -5.276     0.581    -0.738
6    -4.790     1.696     0.113
6    -3.262     1.687     0.153
6    -2.665     0.334     0.633
6    -3.422    -0.807     0.001
6    -4.569    -0.671    -0.664
6    -2.773    -2.183     0.152
6    -1.314    -2.211    -0.304
6    -0.515    -1.083     0.344
6    -1.155     0.298     0.127
6    -0.329     1.452     0.720
6     1.115     1.421     0.186
6     1.763     0.093     0.506
6     0.941    -1.043    -0.116
6     1.804    -2.307     0.081
6     3.253    -1.769     0.006
6     3.126    -0.245    -0.169
6     3.268     0.151    -1.659
6     4.787     0.333    -1.782
6     5.240     0.773    -0.422
8     6.242     1.319    -0.099
8     4.257     0.459     0.491
6     1.952    -0.050     2.042
6    -2.777     0.232     2.175
O1[Si@@H]2O[Si@@H]3O[Si@@H]4O[Si@H]1O[Si@@H]1O[Si@H](O2)O[Si@@H]2O[Si@H](O3)O[Si@H](O4)O[Si@H](O1)O2
8    -0.270    -2.897     0.042
14    -0.293    -2.541    -1.535
8     0.873    -1.463    -1.867
14     2.402    -1.005    -1.599
8     2.845    -1.559    -0.134
14     2.567    -1.207     1.434
8     1.259    -1.986     1.964
14    -0.237    -2.486     1.605
8    -1.279    -1.283     1.879
14    -2.656    -0.485     1.579
8    -3.109    -0.765     0.050
14    -2.726    -0.657    -1.516
8    -1.718    -1.865    -1.909
8    -1.993     0.747    -1.789
14    -1.276     2.173    -1.596
8     0.287     1.943    -1.922
14     1.821     2.060    -1.451
8     2.513     0.608    -1.619
8     1.935     2.512     0.103
14     1.726     1.869     1.583
8     2.333     0.379     1.569
8     0.141     1.800     1.891
14    -1.345     2.310     1.502
8    -2.373     1.097     1.802
8    -1.416     2.680    -0.069
F[B-]1(F)n2cc3c(c2-c2c4n1c1ccccc1c4ccc2)cccc3
9     0.436     2.352     1.314
5     0.287     1.627     0.121
9     0.472     2.511    -0.949
7    -1.166     1.030     0.065
6    -2.312     1.837    -0.078
6    -3.441     0.961    -0.138
6    -2.940    -0.370    -0.051
6    -1.516    -0.278     0.049
6    -0.470    -1.293     0.084
6     0.861    -0.851     0.054
7     1.254     0.463     0.044
6     2.644     0.481    -0.006
6     3.490     1.585    -0.073
6     4.850     1.346    -0.179
6     5.354     0.036    -0.209
6     4.513    -1.069    -0.121
6     3.138    -0.847    -0.019
6     1.979    -1.715     0.021
6     1.775    -3.086     0.025
6     0.453    -3.548     0.080
6    -0.648    -2.683     0.110
6    -3.831    -1.465    -0.016
6    -5.187    -1.217    -0.078
6    -5.680     0.097    -0.130
6    -4.831     1.180    -0.139
Cc1ccc2c(c1)C1(NC(=O)c3c1cccc3)c1c(O2)ccc(c1)C
6     4.667     1.637     0.759
6     3.219     1.858     0.395
6     2.802     3.078    -0.170
6     1.463     3.246    -0.511
6     0.550     2.209    -0.293
6     0.931     0.991     0.217
6     2.284     0.846     0.557
6    -0.053    -0.161     0.340
7     0.152    -0.886     1.630
6     0.738    -2.125     1.486
8     1.110    -2.839     2.418
6     0.817    -2.373     0.034
6     0.306    -1.274    -0.637
6     0.222    -1.259    -2.018
6     0.702    -2.357    -2.707
6     1.246    -3.446    -2.037
6     1.302    -3.477    -0.653
6    -1.468     0.352     0.214
6    -1.729     1.616    -0.295
8    -0.741     2.505    -0.652
6    -3.022     2.085    -0.487
6    -4.115     1.290    -0.177
6    -3.893     0.018     0.377
6    -2.582    -0.419     0.537
6    -5.055    -0.854     0.814
Cc1ccc2c(c1)C(C)(C)CC1(O2)Oc2ccc(cc2C(C1)(C)C)C
6    -5.150     2.615     0.287
6    -3.889     1.769     0.466
6    -2.930     2.117     1.401
6    -1.794     1.351     1.606
6    -1.606     0.205     0.833
6    -2.563    -0.178    -0.117
6    -3.687     0.614    -0.240
6    -2.409    -1.445    -0.946
6    -2.352    -1.091    -2.436
6    -3.599    -2.380    -0.720
6    -1.139    -2.192    -0.515
6    -0.002    -1.336    -0.010
8    -0.455    -0.511     1.061
8     0.442    -0.492    -1.072
6     1.602     0.211    -0.838
6     1.824     1.371    -1.597
6     2.962     2.123    -1.377
6     3.925     1.731    -0.464
6     3.695     0.583     0.241
6     2.560    -0.192     0.096
6     2.382    -1.442     0.951
6     1.137    -2.196     0.486
6     3.581    -2.374     0.785
6     2.254    -1.068     2.422
6     5.214     2.539    -0.297
Cc1cc2ccccc2c2c1o[pH]oc1c2c2ccccc2cc1C
6     3.214    -2.229    -1.975
6     2.672    -1.076    -1.175
6     3.453    -0.062    -0.709
6     2.951     0.982     0.098
6     3.796     1.947     0.696
6     3.303     2.923     1.514
6     1.916     2.992     1.759
6     1.069     2.081     1.210
6     1.552     1.037     0.372
6     0.712    -0.004    -0.137
6     1.298    -1.047    -0.819
8     0.484    -2.140    -1.177
15     0.243    -3.166     0.095
8    -0.440    -2.151     1.178
6    -1.307    -1.135     0.757
6    -0.751    -0.050     0.104
6    -1.627     0.964    -0.390
6    -1.169     2.053    -1.180
6    -2.058     2.972    -1.660
6    -3.419     2.874    -1.386
6    -3.892     1.823    -0.641
6    -3.021     0.845    -0.136
6    -3.502    -0.270     0.603
6    -2.680    -1.269     1.044
6    -3.196    -2.471     1.807
CN1c2ccccc2C([C@@]21C=Nc1c(O2)ccc2c1cccc2)(C)C
6     0.702    -0.599     2.135
7     1.574     0.120     1.243
6     2.764    -0.464     0.762
6     3.397    -1.663     1.283
6     4.564    -2.021     0.639
6     5.072    -1.340    -0.414
6     4.397    -0.178    -0.931
6     3.242     0.188    -0.298
6     2.290     1.365    -0.615
6     1.049     0.858     0.092
6     0.043     1.891     0.491
7    -1.253     1.694     0.485
6    -1.706     0.502    -0.020
6    -0.890    -0.409    -0.620
8     0.421    -0.080    -0.821
6    -1.301    -1.671    -1.066
6    -2.669    -1.980    -1.012
6    -3.571    -1.037    -0.462
6    -3.122     0.186     0.055
6    -4.036     1.089     0.679
6    -5.356     0.771     0.704
6    -5.825    -0.416     0.163
6    -4.955    -1.357    -0.420
6     2.113     1.630    -2.135
6     2.864     2.648     0.069
CN1Cc2c3OCOc3ccc2-c2c1c1cc3OCOc3cc1cc2
6    -0.164    -1.848    -1.765
7    -0.171    -1.352    -0.390
6    -1.436    -1.548     0.288
6    -2.397    -0.411     0.106
6    -3.761    -0.571     0.207
8    -4.441    -1.735     0.460
6    -5.822    -1.348     0.561
8    -5.935     0.029     0.227
6    -4.642     0.483     0.064
6    -4.213     1.750    -0.219
6    -2.827     1.942    -0.314
6    -1.924     0.891    -0.147
6    -0.453     1.080    -0.166
6     0.372    -0.033    -0.242
6     1.789     0.086    -0.129
6     2.640    -1.058    -0.100
6     3.970    -0.842     0.067
8     4.964    -1.779     0.153
6     6.193    -1.052     0.289
8     5.878     0.337     0.382
6     4.521     0.437     0.200
6     3.762     1.551     0.160
6     2.350     1.396    -0.002
6     1.489     2.506     0.014
6     0.131     2.359    -0.043
CN1CC[C@@]2([C@@]31C(=O)Nc1c3cccc1)Cc1ccccc1OC2=O
6    -3.292     0.841     1.366
7    -2.702     0.023     0.321
6    -3.199    -1.337     0.248
6    -2.355    -1.929    -0.866
6    -0.945    -1.290    -0.636
6    -1.246    -0.052     0.328
6    -0.652    -0.280     1.755
8    -0.937    -1.202     2.509
7     0.189     0.734     2.032
6     0.242     1.664     0.992
6    -0.615     1.273    -0.024
6    -0.807     2.100    -1.114
6    -0.074     3.276    -1.181
6     0.808     3.619    -0.185
6     0.974     2.825     0.933
6     0.084    -2.290    -0.092
6     1.411    -1.619     0.069
6     2.293    -1.860     1.116
6     3.494    -1.176     1.179
6     3.807    -0.250     0.231
6     2.954     0.015    -0.820
6     1.764    -0.691    -0.875
8     0.943    -0.445    -1.978
6    -0.384    -0.757    -1.950
8    -1.006    -0.578    -2.948
CC1=C2[C@@H](O)C(=O)[C@]3([C@H](C[C@](CC1)(C2(C)C)O)[C@@H]1CO[C@@H]1C[C@@H]3O)C
6    -1.634     1.033    -2.992
6    -1.988     0.236    -1.773
6    -1.823     0.625    -0.495
6    -1.032     1.859    -0.182
8    -1.863     2.891     0.371
6     0.137     1.622     0.736
8     0.287     2.403     1.661
6     1.247     0.560     0.423
6     0.787    -0.844    -0.117
6    -0.188    -1.678     0.787
6    -1.702    -1.669     0.399
6    -1.889    -2.166    -1.052
6    -2.546    -1.156    -1.981
6    -2.350    -0.264     0.636
6    -2.045     0.232     2.064
6    -3.900    -0.362     0.578
8    -2.349    -2.658     1.197
6     2.018    -1.696    -0.517
6     2.845    -2.369     0.587
8     4.013    -1.577     0.246
6     3.335    -1.011    -0.933
6     3.387     0.506    -1.001
6     2.056     1.200    -0.765
8     2.300     2.585    -0.545
6     2.104     0.487     1.696
c1ccc2c(c1)/[C-]=[C-]\c1ccccc1/[C-]=[C-]/c1c(/[C-]=[C-]\2)cccc1
6     3.609    -3.773    -0.023
6     2.474    -4.603    -0.044
6     1.223    -4.014    -0.032
6     1.053    -2.627    -0.001
6     2.188    -1.812     0.037
6     3.456    -2.408     0.038
6     2.056    -0.383     0.047
6     1.928     0.803     0.044
6     1.760     2.221     0.024
6     2.877     3.060     0.011
6     2.759     4.434    -0.013
6     1.468     5.007    -0.020
6     0.361     4.181    -0.030
6     0.481     2.790    -0.008
6    -0.697     1.977    -0.002
6    -1.671     1.279    -0.019
6    -2.823     0.412    -0.018
6    -2.664    -0.974    -0.014
6    -1.355    -1.571    -0.020
6    -0.262    -2.053    -0.015
6    -3.806    -1.798     0.015
6    -5.072    -1.250     0.043
6    -5.223     0.143     0.019
6    -4.121     0.959    -0.017
c1ccc2-c3ccccc3-c3c(-c4c(-c2c1)cccc4)cccc3
6    -3.169    -0.106     2.228
6    -2.782    -1.437     2.288
6    -1.798    -1.919     1.440
6    -1.211    -1.041     0.498
6    -0.221    -1.598    -0.491
6    -0.666    -2.495    -1.476
6     0.221    -2.997    -2.392
6     1.551    -2.619    -2.358
6     2.003    -1.746    -1.413
6     1.121    -1.205    -0.471
6     1.602    -0.261     0.587
6     1.190     1.061     0.565
6     0.308     1.582    -0.513
6    -1.034     1.214    -0.572
6    -1.597     0.284     0.446
6    -2.573     0.750     1.332
6    -1.835     1.726    -1.593
6    -1.319     2.591    -2.516
6     0.011     2.954    -2.471
6     0.836     2.451    -1.491
6     1.613     1.922     1.605
6     2.434     1.457     2.597
6     2.859     0.147     2.586
6     2.457    -0.714     1.585
c1cc2oc1/C=c\1/cc/c(=C/c3ccc(/C=c/4\o/c(=C\2)/cc4)o3)/o1
6    -0.920     4.129    -0.029
6    -2.213     3.615    -0.008
6    -2.125     2.271     0.015
8    -0.791     1.910     0.034
6    -0.069     3.074    -0.002
6     1.359     3.086     0.012
6     2.266     2.089    -0.003
6     3.679     2.188    -0.003
6     4.185     0.953     0.008
6     3.113     0.028     0.002
6     3.168    -1.306    -0.003
6     2.125    -2.271    -0.015
6     2.213    -3.615     0.008
6     0.920    -4.129     0.029
6     0.069    -3.074     0.002
6    -1.359    -3.086    -0.012
6    -2.266    -2.089     0.003
8    -1.924    -0.756     0.002
6    -3.113    -0.028    -0.002
6    -3.168     1.306     0.003
6    -4.185    -0.953    -0.008
6    -3.679    -2.188     0.003
8     0.791    -1.910    -0.034
8     1.923     0.755    -0.002
c1cc2[nH]c1[CH+]c1ccc([nH]1)[CH+]c1ccc([CH+]c3[nH]c([CH+]2)cc3)[nH]1
6    -4.269    -0.771     0.049
6    -4.309     0.578     0.034
6    -2.982     1.065    -0.035
7    -2.176    -0.048    -0.033
6    -2.920    -1.191     0.016
6    -2.423    -2.524    -0.005
6    -1.080    -2.894     0.085
6    -0.577    -4.212    -0.181
6     0.779    -4.175    -0.168
6     1.205    -2.848     0.113
7     0.045    -2.088     0.276
6     2.537    -2.404     0.068
6     2.982    -1.065     0.035
6     4.309    -0.577    -0.034
6     4.269     0.771    -0.049
6     2.920     1.191    -0.016
6     2.423     2.524     0.005
6     1.080     2.894    -0.085
7    -0.045     2.088    -0.276
6    -1.205     2.848    -0.113
6    -2.537     2.404    -0.068
6    -0.779     4.175     0.168
6     0.577     4.212     0.182
7     2.176     0.048     0.033
c1cc2[nH]c1Cc1ccc([nH]1)Cc1ccc(Cc3[nH]c(C2)cc3)[nH]1
6     3.757    -0.878     0.829
6     3.176    -2.169     0.836
6     2.197    -2.186    -0.134
7     2.166    -0.939    -0.697
6     3.127    -0.135    -0.144
6     3.324     1.303    -0.604
6     2.184     2.160    -0.114
6     2.140     3.141     0.860
6     0.840     3.719     0.829
6     0.122     3.091    -0.142
7     0.936     2.128    -0.693
6    -1.306     3.303    -0.657
6    -2.184     2.187    -0.149
6    -3.060     2.126     0.915
6    -3.646     0.838     0.919
6    -3.119     0.120    -0.106
6    -3.354    -1.288    -0.637
6    -2.214    -2.166    -0.158
7    -0.954    -2.107    -0.697
6    -0.133    -3.057    -0.116
6     1.286    -3.315    -0.613
6    -0.873    -3.696     0.861
6    -2.181    -3.128     0.829
7    -2.219     0.944    -0.746
c1cc2[nH]c1/C=c\1/cc/c(=C/c3ccc(/C=c/4\[nH]/c(=C\2)/cc4)[nH]3)/[nH]1
6    -3.127     2.950     0.005
6    -2.055     3.734     0.010
6    -0.866     2.941     0.009
7    -1.290     1.635    -0.014
6    -2.703     1.582    -0.023
6    -3.433     0.436    -0.016
6    -2.949    -0.844    -0.024
6    -3.808    -2.059     0.017
6    -3.012    -3.117     0.065
6    -1.599    -2.569     0.041
6    -0.446    -3.425     0.033
6     0.881    -2.945    -0.022
6     2.028    -3.769    -0.079
6     3.136    -2.923    -0.052
6     2.676    -1.598     0.005
6     3.483    -0.418     0.087
6     2.964     0.903     0.047
7     1.644     1.216    -0.005
6     1.607     2.591    -0.024
6     0.480     3.343    -0.031
6     2.922     3.093    -0.028
6     3.785     2.070     0.051
7     1.295    -1.622    -0.020
7    -1.616    -1.206    -0.021
c1cc2[n-]c1[CH+]c1ccc([nH]1)[CH+]c1ccc([CH+]c3[nH]c([CH+]2)cc3)[n-]1
6    -1.690    -3.930    -0.044
6    -0.392    -4.254    -0.005
6     0.351    -3.012     0.035
7    -0.508    -1.940     0.025
6    -1.765    -2.483    -0.017
6    -2.970    -1.771    -0.017
6    -3.078    -0.382     0.019
6    -4.276     0.388     0.024
6    -3.937     1.702     0.013
6    -2.514     1.791    -0.008
7    -2.035     0.506     0.012
6    -1.746     2.952    -0.041
6    -0.351     3.012    -0.035
6     0.392     4.254     0.005
6     1.690     3.930     0.044
6     1.765     2.483     0.017
6     2.970     1.771     0.017
6     3.078     0.382    -0.019
7     2.035    -0.505    -0.012
6     2.514    -1.791     0.008
6     1.746    -2.952     0.041
6     3.937    -1.702    -0.013
6     4.276    -0.388    -0.024
7     0.508     1.940    -0.025
c1cc2[n-]c1[CH+]c1ccc([nH]1)[CH+]c1ccc(/C=c/3\[nH]/c(=C\2)/cc3)[n-]1
6     0.854    -4.205     0.096
6     2.105    -3.743     0.047
6     2.026    -2.299     0.024
7     0.723    -1.884     0.063
6    -0.007    -3.044     0.082
6    -1.403    -3.117     0.065
6    -2.284    -2.037     0.015
6    -3.728    -2.120    -0.033
6    -4.204    -0.869    -0.100
6    -3.088     0.037    -0.102
7    -1.962    -0.725    -0.029
6    -3.133     1.439    -0.113
6    -2.024     2.291    -0.036
6    -2.128     3.723     0.078
6    -0.861     4.183     0.175
6     0.004     3.041     0.093
6     1.422     3.123     0.091
6     2.300     2.059     0.013
7     1.967     0.728    -0.020
6     3.093    -0.033    -0.087
6     3.131    -1.429    -0.061
6     4.202     0.875    -0.145
6     3.716     2.120    -0.071
7    -0.721     1.887    -0.039
c1cc2[n-]c1[CH+]c1ccc([nH]1)/C=c\1/cc/c(=C/c3[nH]c([CH+]2)cc3)/[n-]1
6    -2.898     3.148     0.015
6    -1.780     3.920    -0.024
6    -0.646     3.031    -0.051
7    -1.139     1.761    -0.104
6    -2.518     1.806    -0.042
6    -3.374     0.693     0.046
6    -2.993    -0.672     0.025
6    -3.922    -1.781     0.072
6    -3.162    -2.905     0.015
6    -1.773    -2.498    -0.032
7    -1.757    -1.153    -0.044
6    -0.685    -3.384    -0.020
6     0.662    -2.994     0.036
6     1.756    -3.907    -0.066
6     2.893    -3.191    -0.034
6     2.518    -1.769     0.027
6     3.389    -0.695    -0.046
6     3.008     0.637    -0.007
7     1.687     1.113     0.050
6     1.803     2.497     0.060
6     0.711     3.377     0.019
6     3.187     2.894     0.029
6     3.914     1.757    -0.002
7     1.134    -1.688     0.083
c1cc2[n-]c1[CH+]c1ccc([n-]1)[CH+]c1ccc([CH+]c3[n-]c([CH+]2)cc3)[n-]1
6     0.183     4.275     0.114
6     1.504     4.001     0.089
6     1.651     2.583    -0.040
7     0.410     2.011    -0.070
6    -0.513     3.021    -0.016
6    -1.902     2.875    -0.076
6    -2.586     1.648    -0.039
6    -4.023     1.501    -0.042
6    -4.286     0.189     0.032
6    -3.034    -0.516     0.034
7    -2.015     0.406    -0.006
6    -2.883    -1.905     0.088
6    -1.651    -2.583     0.040
6    -1.504    -4.001    -0.089
6    -0.183    -4.275    -0.114
6     0.513    -3.021     0.016
6     1.902    -2.875     0.076
6     2.586    -1.648     0.039
7     2.015    -0.406     0.006
6     3.034     0.516    -0.034
6     2.883     1.905    -0.088
6     4.286    -0.189    -0.032
6     4.023    -1.501     0.042
7    -0.410    -2.011     0.070
c1cc2[n-]c1/C=c\1/cc/c(=C/c3ccc(/C=c/4\[nH]/c(=C\2)/cc4)[n-]3)/[nH]1
6     2.978    -3.104     0.008
6     1.877    -3.856     0.005
6     0.743    -2.946    -0.011
7     1.172    -1.641    -0.029
6     2.526    -1.726     0.013
6     3.420    -0.621     0.028
6     3.026     0.704     0.009
6     3.894     1.855    -0.023
6     3.105     2.980    -0.027
6     1.729     2.534    -0.007
6     0.601     3.374     0.033
6    -0.743     2.946     0.011
6    -1.877     3.856    -0.005
6    -2.978     3.104    -0.008
6    -2.526     1.726    -0.013
6    -3.420     0.621    -0.028
6    -3.026    -0.704    -0.009
7    -1.736    -1.179    -0.011
6    -1.729    -2.534     0.007
6    -0.601    -3.374    -0.033
6    -3.105    -2.980     0.027
6    -3.894    -1.855     0.022
7    -1.172     1.641     0.030
7     1.736     1.179     0.011
c1cc2[n-]c1/C=c\1/cc/c(=C/C3=N/C(=C\C4=[NH+]/C(=C\2)/C=C4)/C=C3)/[nH]1
6     3.535     2.457    -0.002
6     4.126     1.251    -0.043
6     3.076     0.266    -0.008
7     1.823     0.888     0.017
6     2.085     2.244     0.027
6     1.147     3.236     0.033
6    -0.216     3.049    -0.002
6    -1.265     4.079    -0.004
6    -2.473     3.495    -0.027
6    -2.305     2.085    -0.005
6    -3.285     1.115     0.001
6    -3.076    -0.266     0.008
7    -1.823    -0.888    -0.017
6    -2.085    -2.244    -0.027
6    -1.147    -3.236    -0.033
6     0.216    -3.049     0.002
7     0.932    -1.849    -0.002
6     2.305    -2.085     0.005
6     3.285    -1.115    -0.001
6     2.473    -3.496     0.027
6     1.265    -4.079     0.004
6    -3.535    -2.457     0.003
6    -4.126    -1.251     0.043
7    -0.932     1.849     0.002
c1c/c/2=C/c3ccc([nH]3)[CH+]c3[nH]c([CH+]c4[nH]c(/C=c/1\[nH]2)cc4)cc3
6    -0.370    -3.801    -1.375
6     0.997    -3.702    -1.371
6     1.359    -2.644    -0.448
6     2.612    -2.210     0.010
6     2.826    -0.893     0.491
6     3.813    -0.376     1.387
6     3.698     1.002     1.363
6     2.645     1.342     0.455
7     2.078     0.167     0.017
6     2.217     2.604    -0.050
6     0.918     2.824    -0.483
7    -0.148     2.103     0.013
6    -1.324     2.638    -0.431
6    -2.589     2.219     0.048
6    -2.845     0.889     0.478
7    -2.104    -0.171     0.008
6    -2.663    -1.344     0.437
6    -2.185    -2.589    -0.012
6    -0.879    -2.809    -0.459
7     0.181    -2.093     0.001
6    -3.745    -1.007     1.325
6    -3.855     0.376     1.348
6    -1.007     3.677    -1.364
6     0.369     3.798    -1.395
c1c/c/2=C/c3ccc([nH]3)/C=c/3\[n-]/c(=C\c4[nH]c(/C=c/1\[n-]2)cc4)/cc3
6    -2.564     3.415     0.084
6    -3.526     2.464     0.105
6    -2.862     1.199    -0.053
6    -3.499    -0.054     0.001
6    -2.829    -1.286    -0.011
6    -3.431    -2.596    -0.031
6    -2.439    -3.499     0.002
6    -1.205    -2.785     0.018
7    -1.477    -1.462    -0.001
6     0.077    -3.384     0.042
6     1.305    -2.731     0.054
7     1.508    -1.389     0.143
6     2.862    -1.199     0.053
6     3.499     0.054    -0.001
6     2.829     1.287     0.011
7     1.477     1.462     0.001
6     1.205     2.785    -0.018
6    -0.077     3.383    -0.042
6    -1.305     2.731    -0.054
7    -1.508     1.389    -0.143
6     2.439     3.499    -0.002
6     3.431     2.596     0.031
6     3.526    -2.464    -0.105
6     2.564    -3.415    -0.084
[SiH3]C#Cc1c2cc3ccccc3cc2c(c2c1cccc2)C#C[SiH3]
14     5.862    -1.243     0.138
6     4.082    -0.860    -0.145
6     2.892    -0.640    -0.128
6     1.455    -0.602    -0.094
6     0.704     0.612    -0.100
6     1.309     1.885    -0.172
6     0.581     3.071    -0.071
6     1.212     4.362    -0.077
6     0.471     5.493     0.007
6    -0.943     5.434     0.105
6    -1.573     4.233     0.134
6    -0.842     3.005     0.048
6    -1.471     1.764     0.048
6    -0.749     0.547     0.007
6    -1.391    -0.732     0.027
6    -0.624    -1.918     0.011
6     0.801    -1.852    -0.022
6     1.532    -3.085     0.020
6     0.900    -4.284     0.044
6    -0.511    -4.344     0.017
6    -1.248    -3.204     0.008
6    -2.818    -0.900     0.040
6    -3.987    -1.213     0.008
14    -5.769    -1.653    -0.016
[Se]=P1Oc2ccc3c(c2-c2c(O1)ccc1c2cccc1)cccc3
34     4.026     0.177    -0.183
15     2.216     1.011     0.350
8     1.253     1.162    -0.932
6    -0.081     1.575    -0.710
6    -0.392     2.882    -1.127
6    -1.656     3.355    -0.910
6    -2.618     2.573    -0.233
6    -2.287     1.245     0.177
6    -0.987     0.718    -0.132
6    -0.585    -0.683     0.197
6     0.562    -0.914     0.922
8     1.298     0.182     1.389
6     1.012    -2.195     1.290
6     0.260    -3.276     0.932
6    -0.923    -3.130     0.164
6    -1.349    -1.831    -0.237
6    -2.484    -1.730    -1.079
6    -3.190    -2.850    -1.440
6    -2.801    -4.126    -1.011
6    -1.696    -4.263    -0.233
6    -3.240     0.527     0.947
6    -4.452     1.082     1.260
6    -4.778     2.375     0.817
6    -3.897     3.103     0.098
P1Oc2ccc3c(c2Sc2c(O1)ccc1c2cccc1)cccc3
15    -0.454    -3.184     0.365
8    -1.942    -2.482     0.645
6    -2.297    -1.199     0.323
6    -3.587    -1.042    -0.229
6    -4.017     0.192    -0.613
6    -3.190     1.336    -0.469
6    -1.904     1.194     0.123
6    -1.481    -0.107     0.538
16     0.014    -0.333     1.457
6     1.250    -0.455     0.186
6     1.098    -1.379    -0.826
8    -0.011    -2.188    -0.919
6     2.068    -1.513    -1.842
6     3.203    -0.755    -1.808
6     3.424     0.182    -0.765
6     2.435     0.349     0.248
6     2.671     1.307     1.271
6     3.817     2.060     1.276
6     4.793     1.897     0.268
6     4.599     0.977    -0.722
6    -1.107     2.357     0.284
6    -1.573     3.583    -0.120
6    -2.837     3.717    -0.708
6    -3.630     2.620    -0.881
O[C@H]1CCC([C@@H]2[C@]31CO[C@@]1([C@H]2OC(=O)[C@@]21[C@H]3CCC[C@H]2O)O)(C)C
8     1.719    -3.082    -0.354
6     1.990    -1.854     0.350
6     3.368    -1.463     0.036
6     3.734    -0.140     0.665
6     2.836     1.023     0.286
6     1.395     0.582     0.517
6     0.955    -0.792    -0.061
6     0.796    -0.742    -1.564
8     0.077     0.418    -1.946
6    -0.607     1.029    -0.869
6     0.338     1.599     0.142
8    -0.567     1.831     1.262
6    -1.612     1.026     1.157
8    -2.523     1.049     1.931
6    -1.398     0.084    -0.002
6    -0.419    -1.029     0.534
6    -1.047    -2.397     0.414
6    -2.417    -2.380     0.996
6    -3.398    -1.511     0.213
6    -2.648    -0.500    -0.644
8    -3.467     0.549    -1.169
8    -1.347     2.056    -1.436
6     3.124     2.203     1.239
6     3.147     1.506    -1.129
O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@@H](C([C@@H]3CC[C@]2([C@]2([C@H]1CCC2)C)C)(C)C)O
8     3.247     2.912     0.036
6     2.608     1.706    -0.370
6     1.215     1.743     0.253
6     0.379     0.487    -0.045
6    -1.129     0.595     0.392
6    -1.291     0.817     1.911
6    -1.758     1.810    -0.313
6    -3.286     1.840    -0.205
6    -3.924     0.586    -0.747
6    -3.389    -0.721    -0.129
6    -1.828    -0.677    -0.163
6    -1.166    -1.947     0.386
6     0.298    -2.032    -0.045
6     1.130    -0.816     0.390
6     2.536    -0.822    -0.324
6     3.326     0.446     0.074
6     4.767     0.163    -0.410
6     4.903    -1.374    -0.237
6     3.521    -1.919     0.119
6     2.403    -0.941    -1.862
6     1.322    -0.894     1.927
6    -3.953    -0.955     1.282
6    -3.877    -1.865    -1.022
8    -5.355     0.668    -0.682
O=c1c2cc3[nH]c4ccccc4c(=O)c3cc2[nH]c2c1cccc2
8    -2.589     2.577    -0.157
6    -2.521     1.343    -0.123
6    -1.238     0.633    -0.044
6    -0.068     1.375     0.072
6     1.183     0.777     0.124
7     2.352     1.524     0.260
6     3.569     0.918     0.119
6     4.774     1.657     0.009
6     5.972     1.042    -0.154
6     6.134    -0.361    -0.203
6     4.974    -1.074    -0.071
6     3.705    -0.486     0.078
6     2.521    -1.344     0.123
8     2.589    -2.577     0.157
6     1.238    -0.634     0.044
6     0.068    -1.375    -0.072
6    -1.183    -0.777    -0.124
7    -2.352    -1.524    -0.260
6    -3.569    -0.918    -0.119
6    -3.705     0.486    -0.078
6    -4.974     1.074     0.071
6    -6.134     0.361     0.203
6    -5.972    -1.042     0.154
6    -4.774    -1.657    -0.009
O=P1Oc2ccc3c(c2-c2c(O1)ccc1c2cccc1)cccc3
8    -4.031    -1.304    -0.418
15    -2.754    -1.752     0.220
8    -1.701    -1.719    -0.982
6    -0.324    -1.782    -0.725
6     0.388    -2.866    -1.282
6     1.726    -2.928    -1.041
6     2.394    -1.988    -0.218
6     1.667    -0.893     0.305
6     0.287    -0.724    -0.065
6    -0.437     0.545     0.187
6    -1.683     0.560     0.770
8    -2.203    -0.652     1.239
6    -2.453     1.728     0.994
6    -1.841     2.919     0.696
6    -0.564     3.000     0.086
6     0.124     1.806    -0.232
6     1.297     1.915    -1.013
6     1.795     3.139    -1.377
6     1.174     4.304    -0.970
6     0.017     4.253    -0.253
6     2.322    -0.007     1.201
6     3.642    -0.203     1.518
6     4.364    -1.247     0.958
6     3.776    -2.118     0.110
O=C1c2ccccc2C2=C1C=CCC12C(=O)c2c(C1=O)cccc2
8    -4.269     0.826    -0.706
6    -3.178     0.447    -0.287
6    -2.722    -0.982    -0.145
6    -3.411    -2.139    -0.317
6    -2.699    -3.359    -0.155
6    -1.346    -3.326     0.114
6    -0.661    -2.131     0.297
6    -1.369    -0.953     0.197
6    -0.957     0.487     0.308
6    -2.027     1.289     0.056
6    -1.910     2.727     0.042
6    -0.797     3.316     0.468
6     0.364     2.500     1.072
6     0.436     1.040     0.480
6     1.379     0.213     1.369
8     1.207    -0.005     2.538
6     2.535    -0.243     0.543
6     2.389     0.236    -0.767
6     1.126     0.988    -0.906
8     0.684     1.441    -1.950
6     3.334    -0.071    -1.736
6     4.449    -0.815    -1.356
6     4.591    -1.254    -0.054
6     3.641    -0.984     0.936
O=C1NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NC1
8     0.263     1.671    -0.883
6     0.439     2.192     0.218
7    -0.515     2.144     1.169
6    -1.704     1.334     0.881
6    -2.600     1.932    -0.185
8    -2.721     3.150    -0.289
7    -3.318     1.058    -0.920
6    -2.962    -0.357    -1.033
6    -3.419    -1.188     0.154
8    -4.273    -0.768     0.927
7    -2.846    -2.413     0.290
6    -1.765    -2.859    -0.585
6    -0.439    -2.192    -0.218
8    -0.262    -1.671     0.883
7     0.515    -2.144    -1.169
6     1.704    -1.334    -0.881
6     2.600    -1.932     0.185
8     2.721    -3.150     0.289
7     3.318    -1.058     0.920
6     2.962     0.357     1.033
6     3.419     1.188    -0.154
8     4.273     0.768    -0.927
7     2.846     2.413    -0.290
6     1.765     2.859     0.585
O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@]2(F)[C@@H](O)C[C@]2([C@H]1C[C@H]([C@H]2O)C)C)C
8    -5.517     0.725     1.088
6    -4.389     0.423     0.693
6    -3.868    -0.937     0.845
6    -2.736    -1.316     0.242
6    -1.883    -0.403    -0.587
6    -2.384     1.030    -0.577
6    -3.536     1.387     0.011
6    -1.541     2.025    -1.312
6    -0.082     1.984    -0.833
6     0.507     0.567    -0.802
6    -0.418    -0.386    -0.020
9    -0.561     0.174     1.284
6     0.199    -1.778     0.251
8     0.151    -2.554    -0.937
6     1.640    -1.694     0.804
6     2.549    -0.797    -0.042
6     1.882     0.585    -0.144
6     2.965     1.500    -0.734
6     4.308     0.877    -0.249
6     3.905    -0.361     0.606
8     3.641    -0.035     1.967
6     5.223     1.860     0.471
6     2.828    -1.439    -1.421
6    -1.984    -0.920    -2.054
O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1C[C@@H]1[C@H]2OCO1)C)C
8    -5.504     1.058     1.532
6    -4.510     0.619     0.947
6    -4.083    -0.754     1.116
6    -3.041    -1.226     0.465
6    -2.183    -0.438    -0.505
6    -2.670     0.983    -0.599
6    -3.726     1.443     0.054
6    -1.849     1.848    -1.517
6    -0.374     1.824    -1.132
6     0.194     0.430    -0.944
6    -0.694    -0.374     0.034
6    -0.115    -1.699     0.523
8    -0.360    -2.737    -0.435
6     1.372    -1.612     0.887
6     2.203    -0.914    -0.165
6     1.601     0.483    -0.396
6     2.680     1.251    -1.165
6     3.989     0.781    -0.507
6     3.664    -0.531     0.255
8     3.701    -0.140     1.631
6     4.689     0.896     1.646
8     4.342     1.697     0.530
6     2.297    -1.734    -1.479
6    -2.349    -1.115    -1.858
N=c1c2cc3[nH]c4ccccc4c(=N)c3cc2[nH]c2c1cccc2
7     2.387     2.691     0.312
6     2.496     1.413     0.163
6     1.227     0.672     0.053
6     0.042     1.369    -0.135
6    -1.192     0.729    -0.189
7    -2.370     1.443    -0.381
6    -3.593     0.826    -0.172
6    -4.753     1.612    -0.043
6    -5.975     1.037     0.179
6    -6.100    -0.334     0.283
6    -4.982    -1.123     0.174
6    -3.708    -0.579    -0.060
6    -2.496    -1.413    -0.163
7    -2.387    -2.691    -0.312
6    -1.227    -0.672    -0.053
6    -0.042    -1.369     0.135
6     1.192    -0.729     0.188
7     2.370    -1.443     0.381
6     3.593    -0.826     0.172
6     3.708     0.579     0.060
6     4.981     1.123    -0.174
6     6.100     0.334    -0.283
6     5.975    -1.037    -0.178
6     4.753    -1.612     0.043
N#CC1=C2NC(=O)c3c(N2C2=C(C1)C(=O)CC(C2)(C)C)cccc3
7     0.249     4.735     0.258
6     0.239     3.620     0.013
6     0.378     2.241    -0.311
6    -0.616     1.345    -0.065
7    -1.845     1.685     0.482
6    -2.895     0.849     0.656
8    -3.935     1.220     1.209
6    -2.749    -0.487     0.083
6    -1.518    -0.886    -0.439
7    -0.411    -0.019    -0.300
6     0.930    -0.473    -0.309
6     1.917     0.383    -0.648
6     1.658     1.825    -1.000
6     3.339    -0.054    -0.594
8     4.203     0.690    -1.008
6     3.635    -1.399    -0.016
6     2.580    -1.891     0.968
6     1.228    -1.849     0.238
6     2.546    -1.026     2.238
6     2.876    -3.338     1.375
6    -1.421    -2.105    -1.108
6    -2.536    -2.914    -1.179
6    -3.755    -2.532    -0.640
6    -3.855    -1.317    -0.042
N#CC(=c1c2ccccc2c(=C(C#N)C#N)c2c1cccc2)C#N
7    -3.687     2.247    -1.362
6    -3.153     1.305    -0.996
6    -2.535     0.069    -0.579
6    -1.372     0.042     0.122
6    -0.721    -1.214     0.506
6    -1.462    -2.308     0.938
6    -0.846    -3.457     1.399
6     0.528    -3.522     1.375
6     1.267    -2.442     0.946
6     0.658    -1.270     0.520
6     1.400    -0.050     0.142
6     2.558    -0.077    -0.556
6     3.231     1.100    -1.051
7     3.783     2.016    -1.459
6     3.163    -1.287    -0.997
7     3.679    -2.239    -1.360
6     0.756     1.212     0.522
6    -0.636     1.254     0.532
6    -1.262     2.402     0.997
6    -0.521     3.493     1.425
6     0.842     3.466     1.381
6     1.480     2.322     0.940
6    -3.261    -1.095    -1.033
7    -3.873    -1.976    -1.422
F[B-]1(F)[NH+]=Cc2c(O1)c1C=[NH+][B-](Oc1c1c2O[B-](F)(F)[NH+]=C1)(F)F
9     1.096    -4.754     0.318
5     0.516    -3.620    -0.178
9     0.529    -3.593    -1.547
7    -0.990    -3.542     0.299
6    -1.552    -2.383     0.479
6    -0.784    -1.181     0.397
6     0.624    -1.261     0.384
8     1.222    -2.440     0.372
6     1.414    -0.088     0.397
6     2.840    -0.153     0.479
7     3.563     0.914     0.299
5     2.877     2.256    -0.178
8     1.502     2.278     0.372
6     0.780     1.171     0.384
6    -0.631     1.269     0.397
6    -1.404     0.090     0.384
8    -2.724     0.162     0.372
5    -3.393     1.363    -0.178
9    -4.666     1.428     0.318
9    -3.377     1.338    -1.547
7    -2.573     2.628     0.300
6    -1.288     2.536     0.479
9     2.847     2.255    -1.547
9     3.569     3.327     0.318
C[C@@H]1C[C@@H](C)C[C@@H](C)C(=O)OC[C@@]([C@@H]([C@H](C(=O)[C@@H](C1)C)C)O)(C)O
6     0.104     3.997    -1.243
6    -0.269     2.770    -0.424
6    -1.695     3.000     0.214
6    -2.384     1.718     0.738
6    -3.333     2.021     1.902
6    -3.168     0.960    -0.370
6    -3.334    -0.536     0.036
6    -4.620    -1.167    -0.500
6    -2.174    -1.353    -0.522
8    -1.907    -1.430    -1.689
8    -1.535    -2.009     0.451
6    -0.456    -2.948     0.101
6     0.859    -2.372     0.655
6     1.246    -1.137    -0.186
6     2.386    -0.274     0.366
6     2.481     0.994    -0.473
8     2.808     0.939    -1.634
6     2.228     2.328     0.211
6     0.765     2.493     0.675
6     3.178     2.504     1.415
6     3.769    -0.958     0.356
8     1.524    -1.609    -1.500
6     0.744    -2.055     2.136
8     1.869    -3.386     0.552
CC1=C2CC(=O)[C@]3([C@H](C[C@](CC1)(C2(C)C)O)[C@@H]1CO[C@@H]1C[C@@H]3O)C
6    -1.408     1.250    -3.026
6    -1.936     0.549    -1.812
6    -1.811     0.970    -0.540
6    -0.833     2.070    -0.235
6     0.219     1.706     0.806
8     0.361     2.394     1.793
6     1.227     0.574     0.498
6     0.608    -0.735    -0.093
6    -0.461    -1.412     0.830
6    -1.973    -1.289     0.438
6    -2.230    -1.822    -1.002
6    -2.648    -0.771    -2.025
6    -2.484     0.181     0.591
6    -2.239     0.701     2.029
6    -4.037     0.237     0.459
8    -2.665    -2.090     1.390
6     1.714    -1.702    -0.575
6     2.503    -2.548     0.434
8     3.721    -1.864     0.148
6     3.095    -1.134    -0.960
6     3.347     0.373    -0.920
6     2.080     1.192    -0.685
8     2.507     2.520    -0.329
6     2.041     0.332     1.789
C=c1c2cc3ccccc3cc2c(=C)c2c1cc1ccccc1c2
6     0.006     2.369    -2.092
6     0.000     1.369    -1.193
6     1.236     0.711    -0.686
6     2.316     1.405    -0.190
6     3.447     0.728     0.329
6     4.576     1.410     0.862
6     5.655     0.716     1.321
6     5.683    -0.697     1.264
6     4.604    -1.382     0.795
6     3.453    -0.691     0.330
6     2.320    -1.384    -0.153
6     1.236    -0.716    -0.658
6     0.006    -1.400    -1.149
6     0.043    -2.477    -1.961
6    -1.236    -0.724    -0.670
6    -1.234     0.710    -0.670
6    -2.319     1.394    -0.181
6    -3.456     0.714     0.322
6    -4.598     1.403     0.808
6    -5.680     0.719     1.282
6    -5.678    -0.689     1.299
6    -4.598    -1.386     0.834
6    -3.457    -0.707     0.329
6    -2.325    -1.397    -0.173
C1CC2=N/C/1=C\c1ccc([nH]1)[CH+]C1=N/C(=C\c3[nH]c([CH+]2)cc3)/CC1
6     4.432     0.487    -0.003
6     4.336    -1.022     0.013
6     2.838    -1.274     0.013
7     2.120    -0.122    -0.001
6     2.982     0.939    -0.021
6     2.629     2.286    -0.037
6     1.315     2.799    -0.005
6     0.946     4.165     0.039
6    -0.426     4.247     0.029
6    -0.955     2.925    -0.012
7     0.133     2.081    -0.017
6    -2.319     2.572    -0.023
6    -2.838     1.274    -0.013
7    -2.120     0.122     0.001
6    -2.983    -0.939     0.022
6    -2.629    -2.286     0.037
6    -1.315    -2.799     0.005
7    -0.133    -2.081     0.017
6     0.955    -2.925     0.012
6     2.319    -2.572     0.023
6     0.426    -4.247    -0.029
6    -0.946    -4.165    -0.039
6    -4.432    -0.487     0.003
6    -4.336     1.022    -0.013
C1=CC2=N/C/1=C\c1ccc([nH]1)[CH+]c1ccc(/C=c/3\[nH]/c(=C\2)/cc3)[n-]1
6     2.336     3.572    -0.073
6     3.362     2.698    -0.041
6     2.779     1.372     0.016
7     1.414     1.451     0.029
6     1.118     2.789    -0.016
6    -0.155     3.343    -0.016
6    -1.381     2.704     0.019
6    -2.668     3.332    -0.026
6    -3.610     2.357    -0.008
6    -2.947     1.092     0.053
7    -1.594     1.347     0.070
6    -3.525    -0.175     0.039
6    -2.785    -1.371    -0.003
6    -3.367    -2.697    -0.035
6    -2.341    -3.573    -0.045
6    -1.124    -2.791    -0.033
6     0.153    -3.342    -0.022
6     1.382    -2.705    -0.001
7     1.601    -1.353    -0.000
6     2.952    -1.091     0.019
6     3.524     0.178     0.021
6     3.616    -2.352     0.031
6     2.673    -3.331     0.021
7    -1.416    -1.453    -0.011
c1ccc2c(c1)c1cccc3c1[n+]1c2c[cH-]c1c1c3cccc1
6    -4.890     0.457     0.076
6    -4.842    -0.926     0.075
6    -3.640    -1.582     0.008
6    -2.430    -0.867    -0.051
6    -2.477     0.544    -0.047
6    -3.723     1.180     0.011
6    -1.225     1.312    -0.046
6    -1.187     2.706    -0.075
6     0.002     3.428    -0.030
6     1.193     2.713     0.029
6     1.227     1.311     0.040
6     0.003     0.634     0.004
7     0.004    -0.759    -0.004
6    -1.145    -1.534    -0.065
6    -0.727    -2.855    -0.055
6     0.696    -2.872     0.017
6     1.145    -1.544     0.041
6     2.432    -0.875     0.024
6     2.473     0.542     0.043
6     3.722     1.178     0.038
6     4.893     0.459     0.008
6     4.851    -0.930    -0.024
6     3.643    -1.592    -0.016
c1ccc2c(-c3nc4ccccc4nc3-c3c(N2)cccc3)c1
6     2.042    -3.504    -0.924
6     3.173    -3.157    -0.229
6     3.201    -2.011     0.531
6     2.087    -1.199     0.607
6     0.915    -1.535    -0.084
6    -0.318    -0.708     0.003
7    -1.451    -1.401    -0.032
6    -2.616    -0.707     0.020
6    -3.854    -1.404    -0.016
6    -5.022    -0.720     0.028
6    -5.031     0.675     0.109
6    -3.869     1.387     0.162
6    -2.637     0.692     0.100
7    -1.467     1.404     0.095
6    -0.330     0.724     0.051
6     0.895     1.565    -0.060
6     2.088     1.208     0.573
7     2.132     0.022     1.355
6     3.222     1.992     0.424
6     3.184     3.135    -0.333
6     1.995     3.510    -0.958
6     0.871     2.734    -0.817
6     0.920    -2.707    -0.839
c1cc2[n-]c1[CH+]c1ccc(-c3ccc([CH+]c4[nH]c([CH+]2)cc4)[nH]3)[nH]1
6     4.020    -1.141    -0.056
6     3.404    -2.339     0.064
6     1.995    -2.129     0.114
7     1.819    -0.779     0.035
6     3.030    -0.130    -0.066
6     3.162     1.276    -0.107
6     2.054     2.128    -0.070
6     1.983     3.567     0.050
6     0.647     3.879     0.086
6    -0.080     2.638    -0.036
6    -1.441     2.282    -0.067
6    -2.709     2.867     0.149
6    -3.642     1.841     0.169
6    -2.973     0.612    -0.041
6    -3.363    -0.735    -0.015
6    -2.436    -1.792     0.013
7    -1.045    -1.648     0.231
6    -0.426    -2.889     0.136
6     0.968    -3.117     0.158
6    -1.446    -3.819    -0.167
6    -2.646    -3.169    -0.254
7    -1.660     0.948    -0.202
7     0.797     1.625    -0.116
[pH]1oc2ccc3c(c2c2c(o1)ccc1c2cccc1)cccc3
15     0.223    -3.505     0.042
8    -0.229    -2.511    -1.224
6    -1.150    -1.492    -0.914
6    -2.608    -1.487    -1.284
6    -3.419    -0.438    -0.895
6    -2.980     0.657    -0.116
6    -1.628     0.713     0.279
6    -0.740    -0.332    -0.156
6     0.723    -0.276     0.120
6     1.364    -1.263     0.860
8     0.620    -2.401     1.151
6     2.667    -1.172     1.357
6     3.387    -0.052     0.970
6     2.850     0.959     0.124
6     1.483     0.864    -0.270
6     0.982     1.893    -1.096
6     1.761     2.943    -1.485
6     3.108     3.026    -1.058
6     3.639     2.056    -0.279
6    -1.205     1.793     1.052
6    -2.069     2.775     1.457
6    -3.412     2.719     1.017
6    -3.849     1.696     0.309
O[C@@H]1C[C@@H]2[C@@]3(C)CCCC([C@@H]3CC[C@]2([C@]2([C@H]1CCC2)C)C)(C)C
8     3.064     2.839    -0.020
6     2.386     1.637    -0.363
6     0.976     1.753     0.207
6     0.100     0.519    -0.076
6    -1.423     0.702     0.292
6    -1.629     0.991     1.804
6    -1.990     1.903    -0.479
6    -3.507     1.985    -0.441
6    -4.135     0.736    -0.978
6    -3.700    -0.551    -0.276
6    -2.145    -0.572    -0.243
6    -1.563    -1.851     0.372
6    -0.093    -1.999    -0.007
6     0.772    -0.801     0.418
6     2.198    -0.872    -0.240
6     3.035     0.374     0.178
6     4.500     0.018    -0.197
6     4.524    -1.540    -0.291
6     3.147    -2.000     0.187
6     2.103    -0.957    -1.800
6     0.926    -0.859     1.965
6    -4.210    -1.729    -1.129
6    -4.355    -0.669     1.126
O[C@@H]1CC[C@]2([C@H](C1(C)C)CC=C1[C@@H]2CC[C@@]2([C@]1(C)CCC2)C)C
8     3.668    -0.989    -1.751
6     3.945    -0.567    -0.404
6     3.401    -1.644     0.503
6     1.901    -1.793     0.323
6     1.120    -0.515     0.634
6     1.758     0.647    -0.196
6     3.295     0.789    -0.118
6     3.752     1.783    -1.208
6     3.847     1.334     1.211
6     1.025     1.951     0.049
6    -0.481     1.791     0.094
6    -1.102     0.626     0.113
6    -0.333    -0.681     0.071
6    -1.119    -1.835     0.697
6    -2.555    -2.001     0.163
6    -3.144    -0.744    -0.482
6    -2.604     0.528     0.253
6    -2.951     0.509     1.774
6    -3.449     1.627    -0.377
6    -4.847     0.986    -0.553
6    -4.672    -0.551    -0.377
6    -2.738    -0.679    -1.978
6     1.067    -0.240     2.138
O=S1(=O)NS(=O)(=O)c2cc3CCc4cc1c(cc4)CCc2cc3
8    -1.753     1.549    -1.792
16    -1.659     1.470    -0.363
8    -2.352     2.467     0.414
7    -2.237    -0.000     0.195
16    -1.659    -1.471    -0.363
8    -2.351    -2.467     0.414
8    -1.753    -1.549    -1.792
6     0.048    -1.464     0.049
6     0.953    -1.471    -1.006
6     2.326    -1.380    -0.738
6     3.255    -0.752    -1.781
6     3.255     0.752    -1.781
6     2.326     1.381    -0.738
6     0.952     1.471    -1.006
6     0.047     1.464     0.048
6     0.454     1.383     1.428
6     1.822     1.584     1.631
6     2.749     1.552     0.593
6    -0.406     0.779     2.516
6    -0.406    -0.779     2.516
6     0.454    -1.383     1.428
6     1.823    -1.584     1.631
6     2.749    -1.552     0.593
O=C1OC2(c3c1cccc3)c1ccccc1Oc1c2cccc1
8    -2.488     0.100    -2.739
6    -1.928     0.044    -1.652
8    -0.551     0.012    -1.634
6    -0.079    -0.020    -0.182
6    -1.366    -0.033     0.550
6    -2.427    -0.001    -0.332
6    -3.758     0.016     0.151
6    -3.966    -0.033     1.513
6    -2.901    -0.083     2.401
6    -1.588    -0.086     1.936
6     0.768    -1.260    -0.029
6     0.161    -2.503    -0.016
6     0.924    -3.669     0.088
6     2.310    -3.550     0.205
6     2.901    -2.308     0.203
6     2.140    -1.170     0.077
8     2.840     0.019     0.060
6     2.118     1.207     0.088
6     0.740     1.221     0.012
6     0.155     2.490     0.074
6     0.882     3.639     0.191
6     2.284     3.589     0.263
6     2.894     2.336     0.203
O=C1NCC(=O)OC/C=C/COC(=O)N2[C@H](C(=O)NC1)CCC2
8     3.557    -2.665     0.571
6     2.515    -2.253     0.089
7     2.323    -0.949    -0.219
6     3.318     0.062     0.086
6     2.704     1.442     0.007
8     2.630     2.205     0.922
8     2.232     1.707    -1.209
6     1.438     2.931    -1.323
6     0.075     2.674    -0.791
6    -0.515     3.400     0.123
6    -1.859     3.163     0.707
8    -2.447     1.935     0.214
6    -2.000     0.794     0.809
8    -1.220     0.757     1.742
7    -2.571    -0.292     0.254
6    -2.082    -1.626     0.614
6    -0.685    -1.840     0.004
8    -0.344    -1.083    -0.919
7     0.088    -2.865     0.440
6     1.363    -3.199    -0.257
6    -3.127    -2.514    -0.067
6    -3.463    -1.764    -1.340
6    -3.368    -0.287    -0.976
O=C1NC2(c3c1cccc3)c1ccccc1Oc1c2cccc1
8    -3.063     0.169     2.433
6    -2.237     0.095     1.513
7    -0.890     0.078     1.680
6    -0.088     0.016     0.428
6    -1.263    -0.007    -0.562
6    -2.459     0.030     0.070
6    -3.660     0.054    -0.635
6    -3.619    -0.054    -1.999
6    -2.406    -0.127    -2.635
6    -1.197    -0.097    -1.936
6     0.760     1.237     0.251
6     0.320     2.515     0.514
6     1.077     3.656     0.342
6     2.406     3.556    -0.125
6     2.865     2.237    -0.411
6     2.058     1.142    -0.220
8     2.655    -0.053    -0.563
6     2.032    -1.204    -0.161
6     0.724    -1.230     0.348
6     0.238    -2.474     0.638
6     0.964    -3.636     0.493
6     2.273    -3.609    -0.019
6     2.792    -2.345    -0.344
O=C1CC[C@]23[C@H](C1(C)C)CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)CCC2)C
8    -5.097     0.389    -0.741
6    -4.000     0.465    -0.233
6    -3.306     1.798    -0.149
6    -1.864     1.727    -0.652
6    -1.110     0.594     0.010
6    -1.816    -0.721    -0.259
6    -3.276    -0.748     0.324
6    -4.007    -2.023    -0.107
6    -3.297    -0.642     1.860
6    -0.981    -1.944     0.089
6     0.400    -1.811    -0.543
6     1.193    -0.685     0.125
6     0.425     0.651     0.127
6    -0.455     0.888     1.332
6     1.133     1.864    -0.473
6     2.660     1.987    -0.230
6     3.313     0.694     0.279
6     2.630    -0.528    -0.394
6     2.661    -0.431    -1.936
6     3.549    -1.689     0.014
6     4.960    -1.073     0.089
6     4.809     0.453    -0.101
6     3.170     0.657     1.813
O=C1CC[C@]2([C@H](C1(C)C)CC=C1[C@@H]2CC[C@@]2([C@]1(C)CCC2)C)C
8    -4.707     0.756    -1.245
6    -3.865     0.540    -0.416
6    -3.339     1.684     0.412
6    -1.831     1.823     0.200
6    -1.054     0.532     0.526
6    -1.690    -0.653    -0.200
6    -3.257    -0.830    -0.165
6    -3.797    -1.315     1.193
6    -3.690    -1.786    -1.205
6    -0.965    -1.950     0.128
6     0.536    -1.781     0.166
6     1.170    -0.611     0.120
6     0.386     0.701    -0.025
6     1.157     1.899     0.478
6     2.625     2.026    -0.040
6     3.203     0.708    -0.575
6     2.666    -0.478     0.285
6     2.963    -0.296     1.780
6     3.541    -1.639    -0.206
6     4.943    -0.998    -0.391
6     4.745     0.514    -0.425
6     2.846     0.535    -2.056
6    -1.023     0.367     2.075
O=C1CC2=C(c3c(N1)ccc(c3)F)C(=O)c1c(C2=O)cccc1
8    -0.566    -3.859     0.834
6    -0.899    -2.781     0.346
6    -0.287    -2.258    -0.946
6     0.503    -1.015    -0.610
6    -0.091     0.121    -0.177
6    -1.562     0.249    -0.086
6    -2.350    -0.774     0.456
7    -1.816    -1.986     0.939
6    -3.725    -0.596     0.592
6    -4.334     0.560     0.168
6    -3.552     1.548    -0.389
6    -2.195     1.428    -0.520
9    -4.150     2.693    -0.808
6     0.736     1.279     0.311
8     0.205     2.267     0.779
6     2.215     1.157     0.253
6     2.819     0.015    -0.277
6     1.994    -1.138    -0.699
8     2.500    -2.174    -1.101
6     4.209    -0.048    -0.379
6     4.978     1.009     0.077
6     4.377     2.115     0.649
6     3.000     2.202     0.734
O=C1C=C2[C@@H]([C@@]3([C@H]1C[C@@H](O)[C@H](C3)O)C)CC[C@]1([C@@]2(O)CCC1)C
8    -1.120     3.441    -0.338
6    -0.784     2.261    -0.248
6     0.604     1.873    -0.038
6     0.988     0.596     0.002
6     0.044    -0.561    -0.274
6    -1.264    -0.099    -0.976
6    -1.807     1.152    -0.276
6    -2.294     0.876     1.153
6    -3.354    -0.214     1.172
8    -4.509     0.278     0.476
6    -2.840    -1.470     0.496
6    -2.352    -1.184    -0.898
8    -3.841    -2.503     0.504
6    -1.036     0.233    -2.456
6     0.723    -1.737    -0.991
6     2.091    -2.117    -0.400
6     3.023    -0.912    -0.346
6     2.341     0.166     0.525
8     2.059    -0.444     1.799
6     3.435     1.210     0.724
6     4.715     0.350     0.877
6     4.352    -1.094     0.440
6     3.287    -0.357    -1.744
N=C1c2ccccc2[N+]2=C1c1[nH]c3c(c1N[B-]2(F)F)cccc3
7    -0.758     3.034    -0.035
6    -1.299     1.876     0.031
6    -2.675     1.351     0.039
6    -3.933     1.949    -0.009
6    -5.051     1.139    -0.081
6    -4.926    -0.242    -0.082
6    -3.684    -0.859    -0.014
6    -2.569    -0.044     0.030
7    -1.217    -0.454     0.035
6    -0.450     0.666     0.039
6     0.908     0.577     0.037
7     1.853     1.581     0.062
6     3.098     1.012     0.032
6     2.987    -0.399     0.031
6     1.575    -0.689     0.044
7     0.875    -1.831     0.072
5    -0.677    -1.894     0.017
9    -1.089    -2.550    -1.145
9    -1.163    -2.600     1.107
6     4.155    -1.177    -0.049
6     5.370    -0.538    -0.105
6     5.453     0.863    -0.064
6     4.332     1.649     0.011
N=C1SC2(c3c1cccc3)c1ccccc1Oc1c2cccc1
7    -3.369     0.221     2.298
6    -2.345     0.240     1.518
16    -0.672     0.186     2.002
6    -0.018     0.088     0.226
6    -1.282     0.231    -0.617
6    -2.479     0.284     0.063
6    -3.685     0.312    -0.631
6    -3.665     0.268    -2.002
6    -2.467     0.233    -2.683
6    -1.275     0.225    -2.000
6     0.618    -1.267     0.012
6    -0.132    -2.416    -0.150
6     0.427    -3.652    -0.310
6     1.822    -3.829    -0.313
6     2.593    -2.679    -0.154
6     1.985    -1.442    -0.014
8     2.860    -0.381     0.100
6     2.349     0.891    -0.052
6     0.999     1.172    -0.005
6     0.653     2.513    -0.134
6     1.571     3.504    -0.316
6     2.944     3.209    -0.363
6     3.299     1.868    -0.235
FC1(F)C(F)(F)C2=C3C=CS[C@@]3([C@@]3(C(=C2C1(F)F)C=CS3)C)C
9     4.007    -0.015     0.140
6     2.758     0.016    -0.267
9     2.827     0.156    -1.633
6     1.858    -1.203     0.023
9     2.361    -1.765     1.163
9     2.105    -2.181    -0.927
6     0.500    -0.710     0.102
6    -0.672    -1.423     0.162
6    -0.879    -2.833     0.117
6    -2.184    -3.132     0.002
16    -3.249    -1.805    -0.142
6    -1.948    -0.690     0.396
6    -1.908     0.658    -0.410
6    -0.642     1.443    -0.008
6     0.495     0.702     0.167
6     1.946     1.179     0.281
9     2.194     2.350    -0.390
9     2.303     1.383     1.554
6    -0.874     2.839     0.068
6    -2.163     3.187     0.074
16    -3.257     1.810    -0.054
6    -1.826     0.443    -1.931
6    -2.079    -0.378     1.898
Clc1ccc2c(c1)[C@]1(CCCc3c1[nH]c1c3cccc1)C(=O)N2
17    -4.041     2.421    -0.965
6    -3.284     1.067    -0.168
6    -3.880     0.526     0.957
6    -3.289    -0.554     1.615
6    -2.124    -1.068     1.105
6    -1.518    -0.514    -0.016
6    -2.092     0.547    -0.677
6    -0.241    -1.266    -0.327
6    -0.194    -1.801    -1.766
6     1.184    -2.391    -2.148
6     2.287    -1.336    -2.139
6     2.130    -0.450    -0.906
6     1.000    -0.442    -0.129
7     1.153     0.483     0.886
6     2.376     1.092     0.777
6     3.020     0.521    -0.346
6     4.315     0.994    -0.673
6     4.874     1.989     0.074
6     4.223     2.526     1.186
6     2.943     2.085     1.535
6    -0.277    -2.381     0.777
8     0.553    -3.252     0.943
7    -1.378    -2.162     1.567
Cc1ccc2c(-c3cccc4-c5c(O[BH-](O2)[n+]34)ccc(c5)C)c1
6    -6.190    -0.804     0.334
6    -4.848    -0.108     0.148
6    -4.737     1.276     0.142
6    -3.513     1.898     0.002
6    -2.348     1.155    -0.129
6    -2.418    -0.248    -0.107
6    -1.193    -1.053    -0.131
6    -1.187    -2.436     0.047
6     0.005    -3.117     0.128
6     1.191    -2.418     0.074
6     1.192    -1.051    -0.122
6     2.420    -0.235    -0.090
6     2.329     1.144     0.142
8     1.125     1.770     0.174
5     0.065     1.175    -0.667
8    -1.174     1.820    -0.239
7    -0.002    -0.387    -0.270
6     3.498     1.887     0.364
6     4.728     1.261     0.318
6     4.859    -0.098     0.049
6     3.696    -0.824    -0.147
6     6.211    -0.773    -0.040
6    -3.687    -0.845     0.020
Cc1cc2O[C@@]3(c4c2c(c1)ccc4O)NC(=O)c1c3cccc1
6     5.108     2.352    -0.030
6     3.917     1.429    -0.065
6     2.619     2.016     0.027
6     1.542     1.180     0.026
8     0.207     1.500     0.106
6    -0.565     0.245     0.253
6     0.465    -0.847    -0.016
6     1.711    -0.205    -0.071
6     2.963    -0.812    -0.171
6     4.089     0.065    -0.160
6     2.924    -2.231    -0.226
6     1.716    -2.886    -0.185
6     0.454    -2.226    -0.080
8    -0.628    -3.038    -0.089
7    -1.091     0.182     1.593
6    -2.430     0.287     1.671
8    -3.078     0.270     2.725
6    -2.919     0.415     0.279
6    -1.829     0.366    -0.579
6    -1.974     0.483    -1.945
6    -3.270     0.625    -2.434
6    -4.372     0.659    -1.594
6    -4.218     0.560    -0.211
C[Si]1(C)C(=CC=C1C#Cc1ccccc1)C#Cc1ccccc1
6     0.024    -2.147     1.321
14    -0.011    -0.860    -0.004
6    -0.102    -1.587    -1.707
6    -1.319     0.453     0.303
6    -0.715     1.631     0.628
6     0.767     1.600     0.617
6     1.331     0.403     0.235
6     2.727     0.198     0.182
6     3.915     0.016     0.081
6     5.341     0.023    -0.075
6     5.980     1.223    -0.355
6     7.335     1.295    -0.426
6     8.089     0.162    -0.249
6     7.502    -1.024     0.049
6     6.121    -1.102     0.129
6    -2.720     0.269     0.140
6    -3.902     0.066    -0.002
6    -5.318     0.046    -0.112
6    -5.995     1.240    -0.301
6    -7.386     1.268    -0.369
6    -8.111     0.129    -0.179
6    -7.454    -1.055     0.040
6    -6.083    -1.096     0.060
C[C@H]1C[C@@H]2[C@](C1)(C)C[C@@H]([C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)Cl)O
6    -5.748    -1.067    -0.425
6    -4.502    -0.982     0.461
6    -3.234    -1.532    -0.237
6    -2.099    -0.647     0.261
6    -2.742     0.755     0.287
6    -4.082     0.422     1.041
6    -3.120     1.265    -1.126
6    -1.762     1.718     0.978
6    -0.384     1.757     0.290
6     0.211     0.341     0.018
6    -0.794    -0.691    -0.518
6    -0.193    -2.102    -0.520
6     1.184    -2.172    -1.192
6     2.106    -1.074    -0.735
6     3.337    -1.309    -0.255
6     4.198    -0.239     0.255
8     5.274    -0.493     0.823
6     3.722     1.131     0.092
6     2.497     1.384    -0.374
6     1.538     0.327    -0.844
6     1.283     0.624    -2.357
17     0.715    -0.186     1.711
8    -0.413     2.475    -0.936
C[C@@H]1CCC[C@]2([C@H]1CC(=O)C1=C2C(=O)C[C@]2([C@@]1(C)CCC2)C)C
6    -4.279     2.184     0.324
6    -3.747     0.801    -0.031
6    -4.297    -0.259     0.900
6    -3.812    -1.636     0.530
6    -2.286    -1.705     0.581
6    -1.611    -0.657    -0.331
6    -2.208     0.723     0.046
6    -1.488     1.818    -0.733
6    -0.036     1.843    -0.392
8     0.571     2.892    -0.392
6     0.628     0.545    -0.047
6    -0.098    -0.609    -0.061
6     0.635    -1.911     0.073
8     0.131    -2.941    -0.334
6     2.037    -1.916     0.617
6     2.814    -0.747     0.001
6     2.080     0.565     0.405
6     2.010     0.809     1.930
6     3.058     1.613    -0.165
6     4.430     1.029     0.163
6     4.245    -0.477     0.498
6     2.817    -0.923    -1.534
6    -1.824    -1.026    -1.806
CC1=C2CC(=O)[C@]3([C@H](C[C@](CC1)(C2(C)C)O)[C@@H]1CO[C@@H]1CC3)C
6    -1.439     1.103    -3.082
6    -1.868     0.368    -1.807
6    -1.795     0.861    -0.554
6    -0.999     2.102    -0.310
6     0.138     1.922     0.616
8     0.215     2.603     1.629
6     1.266     0.899     0.333
6     0.779    -0.544    -0.085
6    -0.161    -1.257     0.906
6    -1.659    -1.301     0.515
6    -1.908    -1.954    -0.855
6    -2.376    -1.029    -1.971
6    -2.325     0.071     0.616
6    -2.120     0.684     2.013
6    -3.849    -0.024     0.478
8    -2.277    -2.201     1.479
6     2.013    -1.378    -0.457
6     2.874    -1.926     0.614
8     4.023    -1.195     0.206
6     3.306    -0.719    -0.950
6     3.341     0.794    -1.098
6     2.017     1.461    -0.913
6     2.154     0.925     1.575
C=C1CCC(=O)C(C)(C)/C=C/[C@H](C(=O)[C@@H]2[C@@H](C1)C[C@](C2)(C)O)C
6     0.223     3.707     0.582
6    -0.141     2.437     0.556
6    -1.318     1.947    -0.254
6    -2.565     1.718     0.589
6    -3.592     0.894    -0.178
8    -4.552     1.432    -0.711
6    -3.385    -0.624    -0.308
6    -4.634    -1.301     0.293
6    -3.302    -0.962    -1.803
6    -2.197    -1.104     0.488
6    -1.104    -1.684     0.043
6     0.005    -2.233     0.895
6     1.327    -1.790     0.269
8     1.646    -2.222    -0.815
6     2.196    -0.693     0.919
6     1.683     0.707     0.483
6     0.572     1.340     1.323
6     2.959     1.507     0.190
6     3.866     0.465    -0.462
6     3.656    -0.749     0.438
6     5.326     0.871    -0.596
8     3.271     0.281    -1.758
6    -0.061    -3.775     0.906
c1sc2c(c1)c1ccsc1c1c2c2sccc2c2c1scc2
6     3.162    -3.033    -0.002
16     3.214    -1.308    -0.007
6     1.468    -1.161    -0.003
6     0.896    -2.429     0.021
6     1.856    -3.405     0.024
6    -0.525    -2.533     0.014
6    -1.307    -3.662     0.047
6    -2.677    -3.431     0.012
16    -2.988    -1.753    -0.032
6    -1.281    -1.367    -0.015
6    -0.713    -0.053    -0.026
6     0.710     0.049    -0.014
6     1.282     1.366    -0.004
16     2.985     1.750     0.008
6     2.672     3.430     0.003
6     1.308     3.653    -0.017
6     0.531     2.534    -0.013
6    -0.891     2.423    -0.013
6    -1.468     1.160    -0.024
16    -3.214     1.311     0.002
6    -3.167     3.041     0.059
6    -1.852     3.418     0.028
c1cnc2c(c1)c1nc3ccccc3nc1c1c2nccc1
6     2.218    -3.474    -0.010
6     3.365    -2.680    -0.039
7     3.364    -1.348    -0.045
6     2.159    -0.733    -0.004
6     0.943    -1.441     0.014
6     0.989    -2.845     0.009
6    -0.333    -0.726     0.029
7    -1.462    -1.428     0.048
6    -2.623    -0.717     0.043
6    -3.859    -1.418     0.050
6    -5.036    -0.715    -0.012
6    -5.015     0.716    -0.073
6    -3.842     1.408    -0.064
6    -2.610     0.703     0.002
7    -1.456     1.411    -0.014
6    -0.331     0.707     0.016
6     0.935     1.436     0.018
6     2.157     0.739     0.001
7     3.350     1.378    -0.024
6     3.331     2.704     0.000
6     2.170     3.483     0.032
6     0.955     2.837     0.029
c1ccc2c(c1)nc1c(n2)c2ccccc2c2c1cccc2
6     4.959     0.709     0.012
6     4.966    -0.704     0.035
6     3.785    -1.388     0.033
6     2.553    -0.695     0.007
6     2.544     0.714    -0.019
6     3.778     1.400    -0.017
7     1.392     1.416    -0.046
6     0.268     0.715    -0.037
6     0.266    -0.703    -0.008
7     1.400    -1.409     0.012
6    -0.995    -1.437    -0.012
6    -0.992    -2.832     0.012
6    -2.172    -3.551     0.014
6    -3.369    -2.861    -0.001
6    -3.394    -1.509    -0.017
6    -2.208    -0.733    -0.024
6    -2.218     0.718    -0.020
6    -1.009     1.448    -0.025
6    -1.016     2.832    -0.012
6    -2.194     3.537     0.035
6    -3.399     2.839     0.056
6    -3.409     1.494     0.028
c1ccc2c(c1)nc1-c3c(OCc1c2)ccc1c3cccc1
6     4.392     2.060    -0.405
6     5.172     0.892    -0.217
6     4.570    -0.312     0.039
6     3.161    -0.395     0.083
6     2.367     0.765    -0.105
6     3.027     2.000    -0.342
7     1.000     0.743    -0.105
6     0.395    -0.413     0.140
6    -1.076    -0.535     0.073
6    -1.595    -1.803    -0.178
8    -0.828    -2.932    -0.169
6     0.315    -2.834     0.701
6     1.119    -1.616     0.375
6     2.477    -1.614     0.311
6    -2.950    -2.014    -0.518
6    -3.806    -0.962    -0.534
6    -3.370     0.345    -0.191
6    -1.997     0.568     0.128
6    -1.611     1.879     0.500
6    -2.516     2.912     0.502
6    -3.863     2.688     0.154
6    -4.273     1.430    -0.169
c1ccc2c(c1)ccc1c2c2c(cc1)ccc1c2cccc1
6    -3.344     2.618    -0.544
6    -2.017     2.630    -1.036
6    -1.176     1.565    -0.848
6    -1.585     0.392    -0.166
6    -2.961     0.319     0.194
6    -3.792     1.446     0.034
6    -3.515    -0.926     0.627
6    -2.763    -2.047     0.615
6    -1.373    -2.006     0.294
6    -0.725    -0.765     0.050
6     0.725    -0.765    -0.050
6     1.372    -2.006    -0.294
6     0.649    -3.226    -0.189
6    -0.649    -3.226     0.189
6     2.763    -2.047    -0.615
6     3.515    -0.926    -0.627
6     2.961     0.319    -0.194
6     1.585     0.392     0.166
6     1.176     1.565     0.848
6     2.017     2.630     1.035
6     3.344     2.618     0.544
6     3.792     1.446    -0.033
c1ccc2c(c1)cc1c(c2)cc2c(c1)cc1c(c2)cccc1
6     6.091     0.710    -0.032
6     6.097    -0.710    -0.016
6     4.932    -1.397    -0.000
6     3.673    -0.719     0.019
6     3.670     0.720     0.015
6     4.934     1.400    -0.014
6     2.466     1.395     0.032
6     1.220     0.725     0.041
6     1.228    -0.727     0.033
6     2.470    -1.393     0.027
6     0.001    -1.427    -0.016
6    -1.220    -0.725    -0.041
6    -1.228     0.727    -0.033
6    -0.001     1.427     0.016
6    -2.470     1.393    -0.027
6    -3.674     0.719    -0.019
6    -3.669    -0.720    -0.015
6    -2.466    -1.395    -0.032
6    -4.934    -1.400     0.014
6    -6.092    -0.710     0.032
6    -6.097     0.711     0.016
6    -4.932     1.397     0.000
c1ccc2c(c1)cc1c(c2)cc2c(c1)cc1c(c2)cccc1
6    -6.100    -0.706    -0.104
6    -6.089     0.736    -0.015
6    -4.919     1.424     0.026
6    -3.674     0.714     0.027
6    -3.697    -0.728     0.009
6    -4.964    -1.422    -0.063
6    -2.488    -1.364     0.034
6    -1.231    -0.715     0.051
6    -1.209     0.719     0.031
6    -2.460     1.373     0.027
6     0.020     1.424    -0.015
6     1.229     0.720     0.006
6     1.203    -0.725     0.036
6    -0.030    -1.420     0.051
6     2.450    -1.365     0.024
6     3.679    -0.721     0.006
6     3.686     0.719    -0.011
6     2.482     1.361    -0.018
6     4.950     1.406    -0.033
6     6.121     0.720    -0.009
6     6.106    -0.727    -0.042
6     4.935    -1.422    -0.019
c1ccc2c(c1)c1ccc3c(c1cc2)ccc1c3cccc1
6    -5.027     1.595    -0.071
6    -5.696     0.368     0.055
6    -4.972    -0.779     0.117
6    -3.560    -0.770     0.066
6    -2.882     0.469    -0.021
6    -3.653     1.654    -0.099
6    -1.432     0.472    -0.039
6    -0.680     1.680    -0.055
6     0.682     1.676    -0.034
6     1.429     0.471    -0.019
6     0.723    -0.752    -0.031
6    -0.720    -0.748    -0.018
6    -1.458    -1.970     0.030
6    -2.806    -1.972     0.078
6     1.467    -1.975    -0.068
6     2.817    -1.975    -0.084
6     3.565    -0.770    -0.042
6     2.878     0.472     0.003
6     3.642     1.646     0.095
6     5.018     1.604     0.138
6     5.694     0.381     0.041
6     4.971    -0.778    -0.043
c1ccc2c(c1)[C@@H]1[C@@H]3[C@H]2c2ccccc2[C@@H]3c2c1cccc2
6    -1.731     3.369     1.096
6    -2.870     2.578     0.986
6    -2.851     1.420     0.217
6    -1.690     1.060    -0.454
6    -0.565     1.868    -0.373
6    -0.570     3.022     0.412
6     0.575     1.344    -1.231
6     0.009     0.002    -1.811
6    -1.454    -0.178    -1.302
6    -1.375    -1.425    -0.439
6    -2.407    -2.036     0.264
6    -2.148    -3.159     1.049
6    -0.856    -3.677     1.101
6     0.179    -3.087     0.379
6    -0.087    -1.958    -0.393
6     0.886    -1.175    -1.249
6     1.954    -0.465    -0.433
6     1.781     0.906    -0.412
6     2.649     1.730     0.314
6     3.687     1.147     1.020
6     3.873    -0.237     0.991
6     3.011    -1.047     0.269
c1ccc2c(c1)Nc1c(N2)c2ccccc2c2c1cccc2
6    -4.611    -0.710    -0.952
6    -4.637     0.679    -0.895
6    -3.603     1.372    -0.279
6    -2.565     0.677     0.324
6    -2.549    -0.716     0.278
6    -3.551    -1.407    -0.390
7    -1.433    -1.383     0.885
6    -0.205    -0.694     0.599
6    -0.217     0.662     0.606
7    -1.443     1.334     0.934
6     0.941     1.432     0.234
6     0.906     2.839     0.203
6     2.027     3.561    -0.144
6     3.212     2.893    -0.463
6     3.261     1.520    -0.455
6     2.132     0.743    -0.111
6     2.146    -0.710    -0.111
6     0.973    -1.432     0.224
6     0.980    -2.842     0.216
6     2.129    -3.532    -0.112
6     3.287    -2.825    -0.448
6     3.297    -1.454    -0.445
c1ccc(cc1)C#Cc1ccc(cc1)C#Cc1ccccc1
6    -8.250    -0.062     0.115
6    -7.609     1.146    -0.091
6    -6.227     1.198    -0.188
6    -5.464     0.038    -0.067
6    -6.120    -1.178     0.136
6    -7.501    -1.225     0.216
6    -4.034     0.072    -0.135
6    -2.831     0.064    -0.150
6    -1.403     0.037    -0.091
6    -0.706    -1.145    -0.388
6     0.681    -1.185    -0.289
6     1.403    -0.037     0.091
6     0.706     1.146     0.388
6    -0.681     1.185     0.289
6     2.831    -0.064     0.150
6     4.034    -0.072     0.135
6     5.464    -0.038     0.067
6     6.227    -1.198     0.188
6     7.608    -1.146     0.091
6     8.250     0.062    -0.115
6     7.501     1.224    -0.217
6     6.120     1.178    -0.136
c1ccc(cc1)C#Cc1ccc(cc1)C#Cc1ccccc1
6     8.268    -0.049    -0.051
6     7.594     1.171    -0.027
6     6.208     1.210     0.006
6     5.464     0.030     0.033
6     6.147    -1.193     0.030
6     7.531    -1.230    -0.020
6     4.032     0.060     0.047
6     2.832     0.070     0.045
6     1.400     0.041     0.030
6     0.651     1.228     0.024
6    -0.726     1.187    -0.004
6    -1.400    -0.041    -0.030
6    -0.651    -1.228    -0.024
6     0.726    -1.187     0.004
6    -2.832    -0.070    -0.045
6    -4.032    -0.060    -0.047
6    -5.464    -0.030    -0.033
6    -6.147     1.193    -0.030
6    -7.531     1.230     0.020
6    -8.268     0.049     0.051
6    -7.594    -1.171     0.027
6    -6.208    -1.210    -0.006
c1ccc(cc1)C#Cc1ccc(cc1)C#Cc1ccccc1
6     8.269    -0.084     0.099
6     7.624     1.155     0.166
6     6.239     1.215     0.081
6     5.477     0.038    -0.056
6     6.143    -1.193    -0.110
6     7.530    -1.260    -0.041
6     4.049     0.100    -0.124
6     2.842     0.178    -0.182
6     1.416     0.140    -0.145
6     0.563     1.265    -0.243
6    -0.811     1.106    -0.082
6    -1.416    -0.140     0.145
6    -0.563    -1.266     0.243
6     0.811    -1.107     0.082
6    -2.842    -0.178     0.182
6    -4.048    -0.100     0.124
6    -5.477    -0.038     0.056
6    -6.239    -1.215    -0.081
6    -7.624    -1.154    -0.166
6    -8.269     0.085    -0.099
6    -7.530     1.260     0.041
6    -6.143     1.194     0.110
c1ccc(cc1)C#Cc1c2ccccc2cc2c1cccc2
6     6.124    -0.011     0.065
6     5.358    -0.372     1.177
6     3.986    -0.368     1.128
6     3.295     0.006    -0.019
6     4.052     0.382    -1.118
6     5.424     0.376    -1.085
6     1.860     0.008    -0.061
6     0.660     0.003    -0.073
6    -0.771     0.002    -0.056
6    -1.476     1.224    -0.010
6    -0.818     2.485    -0.004
6    -1.522     3.643     0.053
6    -2.928     3.628     0.105
6    -3.591     2.463     0.106
6    -2.904     1.215     0.044
6    -3.570    -0.005     0.048
6    -2.899    -1.218    -0.007
6    -1.470    -1.228    -0.059
6    -0.804    -2.484    -0.098
6    -1.508    -3.645    -0.095
6    -2.915    -3.635    -0.046
6    -3.583    -2.469     0.004
c1ccc(c(c1)C#Cc1ccccc1)C#Cc1ccccc1
6    -0.736     4.969    -0.026
6     0.639     4.937    -0.271
6     1.326     3.734    -0.304
6     0.678     2.521    -0.103
6    -0.718     2.535     0.095
6    -1.390     3.754     0.146
6    -1.459     1.293     0.170
6    -2.094     0.284     0.144
6    -2.827    -0.943     0.062
6    -3.952    -1.163     0.843
6    -4.640    -2.365     0.759
6    -4.205    -3.361    -0.082
6    -3.083    -3.155    -0.862
6    -2.395    -1.962    -0.798
6     1.417     1.288    -0.112
6     2.059     0.284    -0.092
6     2.821    -0.929    -0.019
6     4.019    -0.970     0.687
6     4.747    -2.132     0.785
6     4.294    -3.280     0.164
6     3.117    -3.253    -0.544
6     2.381    -2.086    -0.643
c1cc2ccc3c4c2c(c1)[o+]c1c4c2c([o+]3)cccc2cc1
6    -4.511     0.776     0.005
6    -4.228    -0.582     0.009
6    -2.891    -1.045    -0.001
6    -2.517    -2.418    -0.008
6    -1.186    -2.801    -0.004
6    -0.180    -1.835    -0.007
6    -0.508    -0.504    -0.007
6    -1.852    -0.095    -0.002
6    -2.148     1.290    -0.001
6    -3.461     1.711    -0.000
8    -1.153     2.250    -0.015
6     0.180     1.835     0.007
6     0.508     0.504     0.007
6     1.852     0.095     0.002
6     2.148    -1.290     0.001
8     1.153    -2.250     0.015
6     3.461    -1.711     0.000
6     4.511    -0.776    -0.005
6     4.228     0.582    -0.009
6     2.891     1.045     0.001
6     2.517     2.418     0.008
6     1.186     2.801     0.004
c1cc2[o+]c3C=CC=c4[c+]3c3=c2c(c1)[o+]c1=CC=Cc([c+]31)[o+]4
6     1.662    -3.807     0.079
6     0.259    -3.656     0.033
6    -0.284    -2.398    -0.026
8    -1.654    -2.238    -0.026
6    -2.208    -0.975    -0.019
6    -3.572    -0.825     0.043
6    -4.129     0.462     0.084
6    -3.306     1.607     0.033
6    -1.941     1.444    -0.023
6    -1.381     0.159    -0.040
6    -0.004     0.002    -0.065
6     0.555    -1.273    -0.049
6     1.948    -1.425    -0.022
6     2.505    -2.685     0.033
8     2.765    -0.315    -0.028
6     2.219     0.954    -0.023
6     3.044     2.055     0.047
6     2.475     3.339     0.095
6     1.075     3.507     0.025
6     0.260     2.400    -0.033
6     0.826     1.120    -0.055
8    -1.113     2.550    -0.032
c1cc2[nH+]c3C=CC=c4[c+]3c3=c2c(c1)[nH+]c1=CC=Cc([c+]31)[nH+]4
6    -0.120    -4.164     0.109
6     1.123    -3.539     0.035
6     1.172    -2.147    -0.014
7     2.382    -1.462    -0.145
6     2.458    -0.073    -0.069
6     3.683     0.599    -0.144
6     3.690     1.981    -0.053
6     2.524     2.736     0.057
6     1.294     2.090     0.087
6     1.250     0.666     0.055
6     0.004     0.006     0.063
6    -0.043    -1.406     0.036
6    -1.284    -2.076     0.022
6    -1.320    -3.473     0.073
7    -2.460    -1.327    -0.072
6    -2.458     0.062    -0.058
6    -3.646     0.797    -0.160
6    -3.575     2.183    -0.103
6    -2.373     2.871     0.021
6    -1.170     2.158     0.080
6    -1.204     0.735     0.064
7     0.073     2.783     0.131
c1cc(C#Cc2ccccc2)nc(c1)C#Cc1ccccc1
6     0.022    -3.585    -0.189
6     1.202    -2.904    -0.042
6     1.151    -1.518     0.129
6     2.362    -0.764     0.207
6     3.398    -0.154     0.184
6     4.614     0.584     0.100
6     4.599     1.984     0.111
6     5.794     2.653    -0.095
6     6.977     1.950    -0.188
6     7.035     0.575    -0.109
6     5.835    -0.090    -0.001
7     0.000    -0.831     0.170
6    -1.137    -1.513     0.001
6    -1.163    -2.905    -0.169
6    -2.361    -0.776    -0.009
6    -3.406    -0.184    -0.043
6    -4.620     0.556    -0.059
6    -4.604     1.974    -0.128
6    -5.809     2.652    -0.068
6    -6.985     1.965     0.031
6    -7.062     0.573     0.102
6    -5.842    -0.103     0.038
c1cc(C#Cc2ccccc2)cc(c1)C#Cc1ccccc1
6     0.000    -3.681    -0.055
6     1.189    -2.971     0.016
6     1.213    -1.564     0.056
6     2.474    -0.887     0.120
6     3.508    -0.282     0.153
6     4.696     0.522     0.089
6     5.955    -0.002     0.331
6     7.096     0.779     0.206
6     6.973     2.106    -0.177
6     5.717     2.651    -0.403
6     4.592     1.876    -0.266
6     0.018    -0.831     0.043
6    -1.195    -1.545    -0.023
6    -1.183    -2.944    -0.080
6    -2.439    -0.835    -0.069
6    -3.468    -0.219    -0.110
6    -4.675     0.551    -0.070
6    -4.635     1.923     0.232
6    -5.798     2.656     0.344
6    -7.032     2.038     0.145
6    -7.089     0.695    -0.191
6    -5.917    -0.038    -0.291
c1cc(C#Cc2ccccc2)cc(c1)C#Cc1ccccc1
6     0.042     3.578     0.002
6     1.211     2.817    -0.044
6     1.186     1.419    -0.041
6     2.443     0.730    -0.103
6     3.507     0.173    -0.138
6     4.756    -0.532    -0.103
6     5.826    -0.036     0.629
6     7.025    -0.719     0.722
6     7.160    -1.928     0.065
6     6.103    -2.444    -0.678
6     4.913    -1.756    -0.761
6    -0.035     0.718     0.007
6    -1.222     1.487     0.030
6    -1.159     2.893     0.022
6    -2.509     0.851     0.097
6    -3.574     0.307     0.125
6    -4.790    -0.468     0.100
6    -5.898    -0.049    -0.632
6    -7.037    -0.832    -0.720
6    -7.088    -2.047    -0.059
6    -5.994    -2.469     0.701
6    -4.864    -1.693     0.778
c1cc(C#Cc2ccccc2)[nH+]c(c1)C#Cc1ccccc1
6    -0.038    -3.781     0.104
6     1.182    -3.132     0.041
6     1.213    -1.761    -0.132
6     2.409    -0.999    -0.197
6     3.373    -0.300    -0.157
6     4.513     0.555    -0.063
6     5.599     0.194     0.753
6     6.684     1.039     0.833
6     6.661     2.259     0.174
6     5.572     2.681    -0.583
6     4.515     1.785    -0.723
7     0.042    -1.081    -0.209
6    -1.168    -1.685    -0.139
6    -1.222    -3.063     0.001
6    -2.317    -0.850    -0.165
6    -3.294    -0.165    -0.102
6    -4.480     0.631    -0.011
6    -5.731     0.005     0.104
6    -6.860     0.807     0.208
6    -6.749     2.178     0.216
6    -5.520     2.832     0.103
6    -4.390     2.031    -0.024
[OH2+][C@H]1CC[C@]2([C@H](C1(C)C)CCC1=C2CC[C@]2(C1=CCC2)C)C
8     5.146     0.449     0.589
6     3.719     0.413     0.719
6     3.112     1.732     0.338
6     1.596     1.744     0.520
6     0.891     0.655    -0.275
6     1.561    -0.691     0.105
6     3.118    -0.769    -0.038
6     3.619    -0.816    -1.471
6     3.597    -2.041     0.660
6     0.829    -1.837    -0.543
6    -0.592    -1.931    -0.021
6    -1.276    -0.593     0.082
6    -0.605     0.563     0.055
6    -1.333     1.876     0.215
6    -2.791     1.767     0.646
6    -3.518     0.644    -0.055
6    -2.732    -0.618     0.200
6    -3.548    -1.639     0.423
6    -4.988    -1.229     0.418
6    -4.915     0.288     0.543
6    -3.571     0.877    -1.550
6     0.972     1.006    -1.756
O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC(=C)C2=O)C)C1)C
8     6.113     0.102    -0.351
6     4.706     0.097    -0.573
6     4.202    -1.303    -0.338
6     2.700    -1.385    -0.580
6     1.866    -0.411     0.285
6     2.458     0.975     0.163
6     1.706     2.061    -0.052
6     0.213     2.057    -0.197
6    -0.426     0.761     0.272
6     0.404    -0.438    -0.248
6    -0.286    -1.800    -0.030
6    -1.753    -1.853    -0.475
6    -2.512    -0.698     0.173
6    -1.854     0.619    -0.242
6    -2.908     1.709     0.074
6    -4.220     0.988    -0.168
6    -5.495     1.410    -0.192
6    -3.936    -0.489    -0.303
8    -4.708    -1.341    -0.665
6    -2.634    -0.893     1.702
6     3.960     1.090     0.315
6     1.936    -0.847     1.769
O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CCC2)C)O)C
8    -4.316     0.247    -2.022
6    -3.828     0.256    -0.663
6    -3.072     1.557    -0.414
6    -2.464     1.535     0.991
6    -1.482     0.372     1.250
6    -2.229    -0.954     0.899
6    -2.902    -0.936    -0.467
6    -1.305    -2.181     1.032
6     0.002    -2.068     0.261
6     0.721    -0.741     0.567
6    -0.197     0.480     0.383
6     0.584     1.788     0.611
6     1.899     1.901    -0.196
8     1.593     2.038    -1.600
6     2.806     0.685     0.046
6     1.982    -0.579    -0.264
6     3.007    -1.722    -0.240
6     4.274    -1.070    -0.834
6     4.023     0.461    -0.902
6     3.298     0.702     1.522
8    -0.256    -2.195    -1.139
6    -1.149     0.397     2.758
O=P1c2ccc3c(c2-c2c1ccc1c2cccc1)cccc3
8     0.411     3.919     0.767
15     0.082     2.846    -0.218
6    -1.223     1.655     0.146
6    -2.588     1.930     0.364
6    -3.477     0.907     0.457
6    -3.084    -0.424     0.180
6    -1.707    -0.708    -0.140
6    -0.752     0.353     0.007
6     0.745     0.302    -0.113
6     1.299     1.532    -0.408
6     2.668     1.679    -0.706
6     3.495     0.585    -0.682
6     3.009    -0.660    -0.237
6     1.630    -0.825     0.117
6     1.243    -2.023     0.781
6     2.132    -3.042     0.975
6     3.468    -2.925     0.514
6     3.903    -1.763    -0.062
6    -1.415    -1.992    -0.687
6    -2.379    -2.959    -0.777
6    -3.687    -2.710    -0.313
6    -4.039    -1.472     0.124
O=C1c2ccccc2[C@@H](/C/1=C\1/[C@H](O)c2c(C1=O)cccc2)O
8     1.252    -2.367     0.114
6     1.581    -1.187     0.012
6     2.957    -0.690    -0.017
6     4.133    -1.416     0.119
6     5.328    -0.711     0.122
6     5.331     0.678    -0.043
6     4.150     1.386    -0.180
6     2.947     0.686    -0.181
6     1.559     1.227    -0.398
6     0.672     0.005    -0.093
6    -0.672    -0.005     0.093
6    -1.559    -1.227     0.398
8    -1.363    -2.313    -0.490
6    -2.947    -0.686     0.181
6    -2.957     0.690     0.017
6    -1.581     1.187    -0.012
8    -1.252     2.367    -0.114
6    -4.133     1.416    -0.119
6    -5.328     0.711    -0.122
6    -5.331    -0.678     0.043
6    -4.150    -1.386     0.180
8     1.363     2.313     0.490
O=C1c2ccccc2O[C@@H]2[C@H]1[C@@H]1[C@H]2Oc2c(C1=O)cccc2
8    -2.106     2.623    -0.181
6    -1.930     1.457     0.116
6    -2.963     0.418    -0.053
6    -4.153     0.704    -0.737
6    -5.115    -0.265    -0.912
6    -4.914    -1.535    -0.406
6    -3.753    -1.851     0.279
6    -2.780    -0.873     0.439
8    -1.666    -1.268     1.137
6    -0.491    -0.502     0.983
6    -0.597     1.018     0.684
6     0.526     0.866    -0.382
6     0.339    -0.666    -0.346
8     1.466    -1.523    -0.238
6     2.733    -0.977    -0.228
6     2.993     0.390    -0.140
6     1.896     1.357     0.023
8     2.058     2.497     0.417
6     4.330     0.810    -0.128
6     5.363    -0.097    -0.186
6     5.078    -1.455    -0.251
6     3.768    -1.902    -0.267
O=C1[C@H](O)[C@@H]2[C@@]34N1CCC[C@@H]3CCC(=O)N4c1c2cccc1
8     2.108     2.572    -1.205
6     1.461     1.774    -0.515
6     0.827     2.131     0.827
8     1.840     2.451     1.755
6     0.015     0.875     1.145
6     0.621    -0.289     0.294
7     1.210     0.493    -0.819
6     1.846    -0.214    -1.929
6     2.951    -1.091    -1.378
6     2.368    -2.007    -0.319
6     1.706    -1.252     0.862
6     0.998    -2.249     1.785
6     0.014    -3.118     1.033
6    -0.881    -2.355     0.082
8    -1.893    -2.853    -0.377
7    -0.570    -1.030    -0.219
6    -1.652    -0.092    -0.283
6    -1.371     0.992     0.538
6    -2.279     2.027     0.670
6    -3.493     1.936    -0.021
6    -3.772     0.851    -0.823
6    -2.845    -0.184    -0.990
O=C1C[C@@]2([C@@]34N1CCC[C@@H]3CCC(=O)N4c1c2cccc1)O
8     1.093    -3.366     0.902
6     0.779    -2.353     0.274
6     0.098    -2.309    -1.055
6    -0.310    -0.854    -1.206
6     0.738    -0.050    -0.328
7     1.047    -1.090     0.678
6     1.951    -0.798     1.782
6     3.289    -0.335     1.210
6     3.024     0.840     0.280
6     2.069     0.534    -0.894
6     1.749     1.838    -1.623
6     1.162     2.885    -0.673
6     0.114     2.351     0.260
8    -0.605     3.113     0.904
7    -0.092     1.004     0.328
6    -1.428     0.494     0.433
6    -1.597    -0.547    -0.459
6    -2.827    -1.157    -0.609
6    -3.894    -0.696     0.151
6    -3.712     0.321     1.070
6    -2.470     0.951     1.228
8    -0.374    -0.509    -2.566
O=C1CC[C@]2([C@@H](C1)CC(=O)[C@@H]1[C@@H]2CC(=O)[C@]2([C@H]1CCC2)C)C
8     4.803     0.304     1.461
6     3.709     0.330     0.930
6     3.042     1.613     0.570
6     2.488     1.557    -0.853
6     1.529     0.379    -1.114
6     2.292    -0.927    -0.770
6     2.933    -0.912     0.635
6     1.389    -2.160    -0.904
6     0.119    -2.022    -0.095
8    -0.187    -2.800     0.779
6    -0.677    -0.776    -0.437
6     0.241     0.468    -0.249
6    -0.542     1.782    -0.468
6    -1.862     1.792     0.270
8    -2.080     2.593     1.151
6    -2.786     0.644    -0.084
6    -1.960    -0.611     0.366
6    -2.994    -1.730     0.357
6    -4.319    -1.046     0.747
6    -4.058     0.486     0.781
6    -3.122     0.617    -1.584
6     1.201     0.388    -2.613
O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC(=C)C2=O)C)C
8     5.805     0.296    -0.954
6     4.689     0.059    -0.541
6     4.228    -1.328    -0.256
6     2.728    -1.477    -0.407
6     1.911    -0.477     0.416
6     2.506     0.909     0.236
6     3.740     1.111    -0.232
6     1.677     2.066     0.710
6     0.273     2.023     0.135
6    -0.415     0.706     0.426
6     0.438    -0.469    -0.110
6    -0.272    -1.825     0.098
6    -1.702    -1.858    -0.436
6    -2.504    -0.714     0.153
6    -1.789     0.598    -0.202
6    -2.839     1.700     0.024
6    -4.133     1.019    -0.343
6    -5.367     1.486    -0.579
6    -3.895    -0.459    -0.388
8    -4.693    -1.296    -0.753
6    -2.738    -0.897     1.665
6     1.982    -0.839     1.905
O=C1CC[C@H]2CCCN3[C@]2(C(=CC3=O)c2c(N1)cccc2)O
8     0.513    -3.337    -0.073
6     0.996    -2.254    -0.415
6     0.540    -1.576    -1.686
6    -0.941    -1.109    -1.652
6    -1.209     0.417    -1.643
6    -2.679     0.667    -2.088
6    -3.736     0.114    -1.137
6    -3.538     0.721     0.245
7    -2.154     0.516     0.643
6    -1.056     1.004    -0.196
6     0.159     0.492     0.596
6    -0.263    -0.200     1.657
6    -1.741    -0.217     1.693
8    -2.452    -0.789     2.521
6     1.583     0.725     0.264
6     2.468    -0.360     0.174
7     1.998    -1.701     0.298
6     3.834    -0.151     0.007
6     4.332     1.143    -0.071
6     3.461     2.222    -0.014
6     2.098     2.022     0.144
8    -1.160     2.418    -0.176
O=C1CC[C@@H]2[C@]34N1CC[C@]14c4ccccc4N([C@H]1[C@H](O3)C2)C
8     3.697     1.861     0.136
6     3.017     0.919    -0.234
6     3.265     0.203    -1.527
6     2.466    -1.082    -1.719
6     0.980    -0.851    -1.372
6     1.004    -0.466     0.123
7     1.980     0.486     0.525
6     1.603     1.137     1.782
6     0.290     0.461     2.181
6    -0.305    -0.082     0.864
6    -1.300     0.826     0.212
6    -1.282     2.180    -0.002
6    -2.370     2.813    -0.605
6    -3.460     2.068    -0.977
6    -3.506     0.689    -0.780
6    -2.430     0.082    -0.170
7    -2.271    -1.259     0.136
6    -1.038    -1.447     0.890
6     0.057    -2.380     0.252
8     1.248    -1.773     0.746
6     0.173    -2.177    -1.274
6    -3.410    -2.111     0.410
O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1CC[C@H]2O)C)C
8    -5.133     0.349     1.554
6    -4.109     0.155     0.875
6    -3.591    -1.199     0.679
6    -2.491    -1.419     0.002
6    -1.670    -0.339    -0.657
6    -2.270     1.036    -0.455
6    -3.372     1.229     0.266
6    -1.491     2.163    -1.065
6    -0.025     2.156    -0.607
6     0.643     0.783    -0.703
6    -0.223    -0.286    -0.029
6     0.446    -1.652     0.162
8     0.442    -2.353    -1.076
6     1.836    -1.540     0.779
6     2.728    -0.530     0.073
6     2.005     0.818     0.008
6     3.093     1.766    -0.496
6     4.371     1.268     0.205
6     4.027    -0.106     0.851
8     3.671     0.032     2.233
6     3.126    -1.034    -1.329
6    -1.674    -0.644    -2.173
Fc1c(F)c(F)c(c2c1cc1cc3ccccc3cc1c2)F
9    -2.463     2.738    -0.022
6    -2.434     1.392    -0.018
6    -3.597     0.704     0.013
9    -4.790     1.326     0.034
6    -3.587    -0.715     0.019
9    -4.769    -1.361     0.063
6    -2.418    -1.388    -0.016
6    -1.163    -0.715    -0.039
6    -1.168     0.732    -0.033
6     0.034     1.419    -0.033
6     1.264     0.732    -0.023
6     2.500     1.413     0.001
6     3.704     0.726     0.010
6     4.976     1.412     0.037
6     6.143     0.705     0.042
6     6.133    -0.726     0.013
6     4.961    -1.419     0.007
6     3.700    -0.714     0.001
6     2.493    -1.394    -0.004
6     1.266    -0.709    -0.026
6     0.041    -1.402    -0.042
9    -2.422    -2.736    -0.017
Fc1c(F)c(F)c(c2c1cc1c(c2)c(F)c(c(c1F)F)F)F
9    -2.584    -2.701    -0.031
6    -2.454    -1.360     0.027
6    -3.650    -0.691     0.013
9    -4.820    -1.345    -0.019
6    -3.619     0.693     0.015
9    -4.811     1.343     0.020
6    -2.505     1.358     0.001
6    -1.194     0.730    -0.001
6    -1.220    -0.724     0.040
6    -0.002    -1.442     0.035
6     1.194    -0.730     0.001
6     1.220     0.724    -0.040
6     0.002     1.442    -0.035
6     2.454     1.360    -0.027
9     2.584     2.701     0.031
6     3.650     0.691    -0.013
6     3.619    -0.693    -0.015
6     2.505    -1.358    -0.001
9     2.589    -2.695     0.024
9     4.811    -1.343    -0.020
9     4.819     1.345     0.019
9    -2.588     2.695    -0.024
F[B-]1(F)n2cc3c(c2[CH+]c2n1cc1c2CCCC1)CCCC3
9    -0.115    -2.647    -1.163
5    -0.001    -1.870    -0.020
9     0.086    -2.670     1.106
7    -1.245    -0.944     0.052
6    -2.546    -1.332     0.013
6    -3.372    -0.188     0.012
6    -2.556     0.927    -0.015
6    -1.212     0.458     0.010
6     0.009     1.125    -0.075
6     1.223     0.441    -0.071
7     1.256    -0.958    -0.076
6     2.551    -1.341     0.008
6     3.382    -0.201     0.070
6     2.562     0.910     0.016
6     3.086     2.318     0.058
6     4.590     2.347     0.345
6     5.345     1.239    -0.374
6     4.881    -0.137     0.102
6    -3.106     2.324    -0.058
6    -4.588     2.285    -0.424
6    -5.340     1.280     0.427
6    -4.874    -0.141     0.092
Cc1ccc2c(c1)Cc1cc(C)ccc1OP1(O2)NN=CO1
6    -3.903     3.738    -0.401
6    -2.538     3.113    -0.212
6    -1.368     3.738    -0.649
6    -0.095     3.201    -0.504
6    -0.059     1.949     0.109
6    -1.174     1.301     0.601
6    -2.399     1.889     0.412
6    -1.086     0.010     1.393
6    -1.212    -1.270     0.597
6    -2.453    -1.842     0.384
6    -2.594    -3.053    -0.237
6    -3.966    -3.671    -0.440
6    -1.439    -3.728    -0.632
6    -0.152    -3.217    -0.466
6    -0.100    -1.950     0.130
8     1.173    -1.375     0.385
15     1.763    -0.025    -0.177
8     1.208     1.351     0.369
7     3.044    -0.042     1.022
7     4.356    -0.026     0.522
6     4.230    -0.019    -0.728
8     2.975    -0.010    -1.281
Cc1c2Cc3c(C)c4c(n3Bn2c2c1cccc2)cccc4
6    -3.095    -2.933     0.019
6    -2.576    -1.536     0.010
6    -1.270    -1.119     0.031
6    -0.000    -1.948     0.097
6     1.276    -1.119    -0.019
6     2.568    -1.541    -0.043
6     3.055    -2.953    -0.080
6     3.380    -0.345    -0.024
6     2.540     0.768    -0.031
7     1.205     0.288    -0.020
5     0.002     1.040    -0.012
7    -1.205     0.286     0.029
6    -2.532     0.770     0.009
6    -3.380    -0.347    -0.005
6    -4.769    -0.125    -0.001
6    -5.241     1.159    -0.018
6    -4.374     2.253    -0.023
6    -2.988     2.073    -0.018
6     2.997     2.075    -0.011
6     4.387     2.246     0.023
6     5.240     1.152     0.059
6     4.781    -0.136     0.023
C\1=C\Nc2ccccc2/N=C/C=C\Nc2c(/N=C1)cccc2
6     0.030    -3.330    -0.015
6     1.250    -2.716    -0.010
7     1.438    -1.387     0.015
6     2.651    -0.706     0.011
6     3.885    -1.344     0.027
6     5.058    -0.635     0.001
6     5.026     0.751    -0.022
6     3.814     1.405    -0.016
6     2.607     0.714     0.002
7     1.313     1.307     0.001
6     1.207     2.592     0.011
6    -0.030     3.330     0.015
6    -1.250     2.716     0.010
7    -1.438     1.387    -0.015
6    -2.651     0.706    -0.011
6    -2.607    -0.714    -0.002
7    -1.313    -1.307    -0.001
6    -1.207    -2.593    -0.011
6    -3.814    -1.405     0.016
6    -5.026    -0.751     0.022
6    -5.058     0.635    -0.001
6    -3.885     1.344    -0.027
CN1Cc2ccccc2-c2c1c1cc3OCOc3cc1cc2
6    -0.868     2.194    -1.273
7    -0.888     1.595     0.071
6    -2.157     1.821     0.761
6    -3.231     0.850     0.309
6    -4.557     1.208     0.234
6    -5.545     0.266    -0.040
6    -5.175    -1.045    -0.275
6    -3.838    -1.397    -0.250
6    -2.839    -0.478     0.048
6    -1.399    -0.795     0.072
6    -0.471     0.235     0.075
6     0.933    -0.029     0.054
6     1.895     1.028     0.091
6     3.196     0.679     0.034
8     4.293     1.515     0.063
6     5.438     0.666     0.003
8     5.002    -0.666    -0.029
6     3.624    -0.635    -0.023
6     2.769    -1.661    -0.026
6     1.379    -1.373     0.008
6     0.415    -2.396     0.021
6    -0.912    -2.127     0.048
CN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1c3c([C@H]2c2c1cccc2)cccc3
6    -3.914    -1.272    -0.052
7    -2.464    -1.210     0.011
6    -1.657    -1.315    -1.102
8    -2.078    -1.384    -2.237
6    -0.217    -1.317    -0.653
6    -0.271    -1.202     0.888
6    -1.758    -1.095     1.200
8    -2.291    -0.952     2.279
6     0.585     0.032     1.387
6    -0.043     1.239     0.682
6    -0.016     1.148    -0.718
6     0.592    -0.125    -1.252
6     1.968    -0.264    -0.640
6     1.979    -0.204     0.760
6     3.185    -0.403     1.426
6     4.350    -0.625     0.694
6     4.322    -0.671    -0.690
6     3.125    -0.497    -1.366
6    -0.546     2.158    -1.509
6    -1.114     3.272    -0.894
6    -1.198     3.338     0.484
6    -0.679     2.326     1.284
CN1C(=O)[C@@H]2[C@H](C1=O)C[C@@H]1C(=CC[C@H]3[C@@H]1C(=O)N(C3=O)C)C2
6     4.271     1.259    -1.021
7     3.393     0.380    -0.252
6     2.960     0.668     1.037
8     3.323     1.637     1.662
6     2.006    -0.421     1.479
6     2.048    -1.465     0.337
6     2.939    -0.834    -0.724
8     3.244    -1.297    -1.801
6     0.664    -1.834    -0.226
6    -0.074    -0.571    -0.645
6    -0.024     0.524     0.405
6    -0.559     1.696     0.072
6    -1.208     1.810    -1.280
6    -2.184     0.623    -1.459
6    -1.565    -0.737    -1.067
6    -2.420    -1.206     0.090
8    -2.323    -2.253     0.724
7    -3.367    -0.260     0.369
6    -3.342     0.816    -0.511
8    -4.107     1.742    -0.459
6    -4.307    -0.371     1.481
6     0.581     0.132     1.729
CC1(C)[C@H]2OBO[C@H]2c2c1cc1[C@@H]3OBO[C@@H]3C(c1c2)(C)C
6    -2.859     1.328     2.174
6    -2.647     1.146     0.670
6    -2.968     2.444    -0.071
6    -3.466    -0.074     0.199
8    -3.797    -0.002    -1.199
5    -3.337    -1.132    -1.826
8    -2.692    -2.012    -0.985
6    -2.527    -1.314     0.284
6    -1.155    -0.731     0.412
6    -1.209     0.656     0.472
6    -0.054     1.420     0.448
6     1.172     0.749     0.418
6     2.551     1.319     0.284
8     2.677     1.999    -1.003
5     3.295     1.104    -1.854
8     3.766    -0.017    -1.231
6     3.480     0.071     0.184
6     2.651    -1.145     0.670
6     1.216    -0.652     0.467
6     0.058    -1.415     0.436
6     2.880    -1.307     2.187
6     2.974    -2.428    -0.037
CC1(C)[C@@H]2OBO[C@@H]2c2c1cc1[C@H]3OBO[C@H]3C(c1c2)(C)C
6    -2.968     2.444     0.071
6    -2.646     1.146    -0.670
6    -2.858     1.329    -2.174
6    -3.466    -0.074    -0.199
8    -3.797    -0.002     1.199
5    -3.337    -1.132     1.826
8    -2.692    -2.012     0.985
6    -2.527    -1.314    -0.284
6    -1.155    -0.731    -0.412
6    -1.208     0.656    -0.472
6    -0.054     1.420    -0.448
6     1.172     0.749    -0.418
6     2.551     1.319    -0.284
8     2.677     1.999     1.003
5     3.295     1.104     1.854
8     3.766    -0.017     1.231
6     3.480     0.071    -0.184
6     2.651    -1.145    -0.670
6     1.216    -0.652    -0.467
6     0.058    -1.415    -0.436
6     2.974    -2.428     0.036
6     2.881    -1.306    -2.188
CC1(C)CCC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CCC2)C)C
6     4.112     0.902     1.126
6     3.518     0.676    -0.271
6     4.039     1.792    -1.187
6     4.022    -0.628    -0.903
6     3.476    -1.906    -0.337
6     1.948    -1.904    -0.430
6     1.299    -0.714     0.294
6     1.942     0.607    -0.289
6     1.202     1.808     0.316
6    -0.276     1.805    -0.062
6    -1.028     0.557     0.396
6    -0.220    -0.687    -0.094
6    -0.974    -1.998     0.200
6    -2.366    -2.017    -0.405
6    -3.167    -0.849     0.140
6    -2.457     0.481    -0.261
6    -2.404     0.641    -1.795
6    -3.514     1.492     0.233
6    -4.855     0.889    -0.191
6    -4.657    -0.654    -0.225
6    -1.164     0.631     1.940
6     1.526    -0.923     1.804
C1OCCOc2ccccc2OCCOCCOCCOC1
6     1.440     3.361     0.589
8     0.610     2.745    -0.377
6    -0.762     3.150    -0.300
6    -1.523     2.391    -1.373
8    -1.583     0.996    -1.051
6    -2.617     0.524    -0.270
6    -3.651     1.293     0.225
6    -4.652     0.647     0.961
6    -4.664    -0.703     1.152
6    -3.618    -1.460     0.664
6    -2.574    -0.855    -0.007
8    -1.470    -1.499    -0.472
6    -1.301    -2.881    -0.092
6    -0.003    -3.375    -0.642
8     1.053    -2.719     0.018
6     2.339    -3.202    -0.424
6     3.405    -2.482     0.311
8     3.406    -1.122    -0.088
6     4.375    -0.359     0.619
6     4.279     1.054     0.187
8     2.994     1.563     0.538
6     2.850     2.945     0.306
C1COc2ccccc2OCCCOc2c(OC1)cccc2
6    -0.012    -3.154     1.133
6    -1.284    -2.686     0.453
8    -1.378    -1.258     0.508
6    -2.510    -0.690    -0.048
6    -3.592    -1.399    -0.540
6    -4.659    -0.679    -1.081
6    -4.635     0.679    -1.139
6    -3.559     1.398    -0.628
6    -2.504     0.703    -0.066
8    -1.372     1.273     0.480
6    -1.280     2.720     0.488
6     0.004     3.082     1.197
6     1.266     2.712     0.481
8     1.412     1.268     0.573
6     2.507     0.704    -0.032
6     2.523    -0.701    -0.011
8     1.417    -1.276     0.596
6     1.253    -2.699     0.436
6     3.588    -1.391    -0.570
6     4.630    -0.691    -1.153
6     4.607     0.692    -1.184
6     3.552     1.392    -0.609
C1CNc2ccc(cc2)NCCCNc2ccc(NC1)cc2
6    -4.571     0.036     0.194
6    -3.786    -1.236     0.520
7    -2.730    -1.557    -0.461
6    -1.411    -1.565    -0.159
6    -0.931    -1.125     1.106
6     0.402    -1.112     1.404
6     1.384    -1.475     0.441
6     0.908    -1.968    -0.816
6    -0.428    -2.033    -1.094
7     2.699    -1.378     0.743
6     3.753    -1.329    -0.278
6     4.571    -0.036    -0.194
6     3.786     1.236    -0.520
7     2.730     1.557     0.461
6     1.411     1.565     0.158
6     0.931     1.125    -1.106
6    -0.401     1.113    -1.404
6    -1.384     1.475    -0.441
7    -2.699     1.378    -0.743
6    -3.753     1.328     0.278
6    -0.908     1.968     0.816
6     0.428     2.033     1.094
C1/N=C/c2ccccc2NCC/N=C/c2c(NC1)cccc2
6    -0.011     2.633    -1.030
7    -0.934     1.552    -0.707
6    -2.085     1.842    -0.257
6    -3.116     0.862     0.093
6    -4.329     1.349     0.591
6    -5.351     0.502     0.962
6    -5.170    -0.855     0.839
6    -3.993    -1.380     0.373
6    -2.933    -0.534    -0.021
7    -1.768    -1.061    -0.528
6    -1.314    -2.398    -0.204
6     0.015    -2.651    -0.975
7     0.932    -1.550    -0.697
6     2.080    -1.832    -0.223
6     3.108    -0.858     0.120
6     2.916     0.548     0.049
7     1.726     1.049    -0.401
6     1.309     2.421    -0.236
6     3.987     1.380     0.415
6     5.201     0.852     0.807
6     5.390    -0.521     0.874
6     4.347    -1.348     0.544
Brc1cccc2c1C(C)(C)[C@]1(N2C)C=Cc2c(O1)cccc2
35    -3.270     1.464    -0.007
6    -2.515    -0.249    -0.349
6    -3.297    -1.155    -1.057
6    -2.775    -2.387    -1.367
6    -1.489    -2.781    -0.953
6    -0.784    -1.886    -0.155
6    -1.255    -0.578     0.093
6    -0.215     0.176     0.894
6     0.123     1.583     0.415
6    -0.663     0.216     2.372
6     1.018    -0.780     0.728
7     0.434    -2.062     0.508
6     1.313    -3.214     0.358
6     1.993    -0.732     1.859
6     3.169    -0.138     1.782
6     3.644     0.425     0.525
6     2.861     0.204    -0.620
8     1.676    -0.432    -0.563
6     3.302     0.610    -1.877
6     4.502     1.294    -1.994
6     5.242     1.535    -0.852
6     4.845     1.100     0.399
Brc1cccc2c1C(C)(C)[C@@]1(N2C)C=Cc2c(O1)cccc2
35    -3.252     1.439     0.019
6    -2.474    -0.252     0.398
6    -3.186    -1.114     1.222
6    -2.680    -2.375     1.455
6    -1.483    -2.824     0.907
6    -0.749    -1.892     0.151
6    -1.246    -0.604    -0.116
6    -0.275     0.105    -1.049
6    -0.765    -0.068    -2.503
6     0.006     1.587    -0.777
6     1.002    -0.742    -0.781
7     0.496    -2.067    -0.494
6     1.490    -3.037    -0.038
6     2.013    -0.733    -1.893
6     3.216    -0.184    -1.757
6     3.650     0.395    -0.500
6     2.784     0.313     0.594
8     1.560    -0.253     0.491
6     3.150     0.789     1.845
6     4.388     1.365     2.028
6     5.238     1.460     0.929
6     4.898     0.984    -0.316
c1ccc2c(c1)Cc1ccccc1Cc1c(C2)cccc1
6    -3.695    -1.330     0.919
6    -3.887     0.043     0.940
6    -3.045     0.885     0.248
6    -1.969     0.364    -0.493
6    -1.739    -1.017    -0.512
6    -2.640    -1.842     0.191
6    -0.604    -1.656    -1.293
6     0.669    -1.887    -0.493
6     0.756    -3.079     0.248
6     1.907    -3.387     0.940
6     3.000    -2.535     0.919
6     2.915    -1.365     0.191
6     1.751    -0.998    -0.512
6     1.737     0.305    -1.293
6     1.300     1.523    -0.493
6    -0.011     2.015    -0.512
6    -1.133     1.351    -1.293
6    -0.275     3.207     0.191
6     0.696     3.865     0.919
6     1.981     3.345     0.940
6     2.289     2.194     0.248
c1ccc2-c3cccc4-c5c(O[BH-](Oc2c1)[n+]34)cccc5
6    -4.707     1.213    -0.122
6    -4.807    -0.145    -0.180
6    -3.680    -0.912    -0.132
6    -2.412    -0.322    -0.025
6    -1.201    -1.107     0.055
6    -1.177    -2.465     0.265
6     0.000    -3.154     0.289
6     1.198    -2.494     0.126
6     1.191    -1.122    -0.061
6     2.402    -0.302    -0.154
6     2.329     1.048     0.128
8     1.150     1.660     0.297
5     0.018     1.091    -0.426
8    -1.152     1.679     0.190
6    -2.344     1.063     0.044
6    -3.479     1.824    -0.004
7     0.008    -0.470    -0.104
6     3.493     1.794     0.260
6     4.705     1.200     0.061
6     4.803    -0.116    -0.295
6     3.662    -0.885    -0.399
c1ccc(cc1)C#Cc1ccc(s1)C#Cc1ccccc1
6    -7.947    -0.588    -0.081
6    -7.091    -1.495    -0.685
6    -5.720    -1.293    -0.649
6    -5.201    -0.164    -0.002
6    -6.067     0.745     0.616
6    -7.441     0.531     0.576
6    -3.786     0.067     0.028
6    -2.614     0.310     0.037
6    -1.248     0.666    -0.008
6    -0.702     1.917    -0.134
6     0.709     1.925    -0.094
6     1.253     0.672     0.048
16     0.003    -0.517     0.153
6     2.616     0.303     0.049
6     3.780     0.029     0.043
6     5.193    -0.193     0.008
6     5.758    -1.387     0.485
6     7.133    -1.556     0.447
6     7.947    -0.552    -0.057
6     7.397     0.630    -0.534
6     6.022     0.814    -0.502
c1ccc(cc1)C#Cc1ccc(s1)C#Cc1ccccc1
6     7.876    -0.730    -0.012
6     7.375     0.243    -0.830
6     6.009     0.493    -0.823
6     5.159    -0.204    -0.007
6     5.680    -1.190     0.794
6     7.037    -1.454     0.793
6     3.748     0.108    -0.002
6     2.613     0.405    -0.002
6     1.238     0.786     0.024
6     0.712     2.039     0.103
6    -0.691     2.059     0.131
6    -1.226     0.814     0.072
16    -0.010    -0.392    -0.029
6    -2.606     0.462     0.077
6    -3.763     0.165     0.046
6    -5.150    -0.174     0.002
6    -6.113     0.734     0.409
6    -7.458     0.424     0.372
6    -7.895    -0.803    -0.093
6    -6.929    -1.719    -0.511
6    -5.587    -1.413    -0.462
c1cc2n(c1)[SiH2-2]13[N+](=C2)c2c([N+]3=Cc3n1ccc3)cccc2
6     3.093     3.317     0.103
6     1.806     3.818    -0.049
6     0.950     2.709    -0.105
7     1.707     1.548     0.012
6     2.990     1.921     0.149
14     0.612    -0.003     0.008
7    -0.817     1.264    -0.069
6    -0.447     2.520    -0.156
6    -2.114     0.733    -0.032
6    -2.127    -0.684     0.012
7    -0.843    -1.247    -0.034
6    -0.495    -2.512    -0.124
6     0.892    -2.737    -0.101
7     1.662    -1.581     0.025
6     2.941    -1.964     0.119
6     3.028    -3.360     0.048
6     1.745    -3.852    -0.089
6    -3.332    -1.372     0.099
6    -4.517    -0.665     0.128
6    -4.517     0.720     0.070
6    -3.319     1.430    -0.014
c1cc2[nH]c3ccccc3[c+]3c2c(c1)[nH]c1c3cccc1
6    -0.126    -3.955    -0.093
6     1.090    -3.320    -0.308
6     1.150    -1.929    -0.225
7     2.349    -1.248    -0.444
6     2.465     0.106    -0.177
6     3.737     0.724    -0.237
6     3.857     2.035     0.118
6     2.768     2.780     0.593
6     1.522     2.191     0.654
6     1.315     0.866     0.156
6     0.010     0.242     0.036
6    -0.027    -1.167     0.027
6    -1.259    -1.862     0.258
6    -1.286    -3.259     0.204
7    -2.379    -1.122     0.581
6    -2.447     0.229     0.265
6    -1.253     0.920    -0.101
6    -1.416     2.218    -0.708
6    -2.631     2.841    -0.724
6    -3.755     2.197    -0.185
6    -3.680     0.905     0.286
O[P@@]1(=O)Oc2cc3ccccc3cc2-c2c(O1)cccc2
8     3.037     1.950    -0.890
15     1.853     1.766     0.045
8     1.545     2.927     0.913
8     0.676     1.321    -0.904
6    -0.456     0.659    -0.403
6    -1.633     1.332    -0.400
6    -2.842     0.616    -0.138
6    -4.116     1.209    -0.211
6    -5.254     0.474    -0.021
6    -5.159    -0.902     0.263
6    -3.956    -1.507     0.366
6    -2.751    -0.771     0.162
6    -1.480    -1.378     0.245
6    -0.315    -0.711    -0.053
6     1.004    -1.394    -0.028
6     2.160    -0.809     0.440
8     2.101     0.517     0.964
6     3.398    -1.439     0.486
6     3.417    -2.771     0.008
6     2.302    -3.383    -0.458
6     1.099    -2.727    -0.485
O[C@H]1C[C@H]2CCN3[C@H]2[C@]2([C@@H]1N(C)c1c2cccc1)CC3=O
8     0.519     3.369     0.181
6     0.287     2.199    -0.558
6     1.657     1.772    -1.118
6     1.800     0.371    -1.751
6     3.304    -0.006    -1.764
6     3.540    -0.859    -0.508
7     2.252    -0.953     0.116
6     1.166    -0.665    -0.824
6    -0.014    -0.359     0.111
6    -0.190     1.139     0.493
7    -1.600     1.209     0.792
6    -2.153     2.098     1.775
6    -2.287     0.133     0.221
6    -1.402    -0.750    -0.341
6    -1.868    -1.867    -1.040
6    -3.212    -2.026    -1.193
6    -4.117    -1.121    -0.636
6    -3.671    -0.067     0.114
6     0.388    -1.168     1.395
6     1.873    -1.316     1.340
8     2.587    -1.722     2.240
O[C@H]1CC[C@]2(C(=C[C@H]([C@@H]3[C@@H]2CC[C@]2([C@H]3CCC2)C)O)C1)C
8     5.544     0.227    -0.079
6     4.175     0.102    -0.404
6     3.731    -1.324    -0.509
6     2.229    -1.375    -0.824
6     1.310    -0.662     0.204
6     1.884     0.724     0.448
6     1.140     1.790     0.467
6    -0.336     1.851     0.229
6    -0.944     0.482     0.353
6    -0.113    -0.580    -0.367
6    -0.811    -1.940    -0.442
6    -2.270    -1.880    -0.902
6    -3.099    -0.893    -0.069
6    -2.382     0.462    -0.132
6    -3.386     1.448     0.414
6    -4.755     0.851     0.033
6    -4.497    -0.533    -0.590
6    -3.226    -1.387     1.399
8    -0.564     2.405    -1.078
6     3.376     0.792     0.689
6     1.341    -1.436     1.546
O[C@@H]1C[C@@H]2C=CC[N@@]3[C@@H]2[C@@]2([C@H]1N(C)c1c2cccc1)CC3
8    -2.090     2.054     0.392
6    -0.861     1.982    -0.304
6    -0.936     1.223    -1.623
6    -1.299    -0.288    -1.520
6    -2.731    -0.563    -1.876
6    -3.641    -1.069    -1.078
6    -3.389    -1.303     0.375
7    -2.196    -0.565     0.782
6    -1.046    -0.827    -0.101
6     0.126    -0.241     0.702
6     0.246     1.327     0.582
7     1.592     1.593     0.021
6     2.335     2.742     0.478
6     2.278     0.379    -0.117
6     1.487    -0.705     0.223
6     1.985    -1.994     0.114
6     3.274    -2.222    -0.365
6     4.063    -1.089    -0.681
6     3.572     0.196    -0.557
6    -0.227    -0.699     2.121
6    -1.748    -0.781     2.169
O[C@@H]1CC[C@]2([C@@H](C1)C[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2)C)O)C
8     4.513     0.040     1.954
6     3.868     0.189     0.676
6     3.167     1.532     0.511
6     2.466     1.565    -0.857
6     1.424     0.444    -1.081
6     2.118    -0.916    -0.797
6     2.882    -0.932     0.541
6     1.121    -2.069    -0.860
6    -0.110    -1.861     0.017
6    -0.846    -0.556    -0.350
6     0.183     0.599    -0.137
6    -0.441     1.998    -0.213
6    -1.726     2.156     0.610
6    -2.761     1.085     0.232
6    -2.101    -0.299     0.498
6    -3.282    -1.278     0.411
6    -4.482    -0.467     0.967
6    -3.996     0.986     1.167
6    -3.195     1.243    -1.235
8    -0.985    -2.990    -0.102
6     1.011     0.512    -2.567
O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CCC2)C)C
8    -4.327     0.649    -2.009
6    -3.779     0.357    -0.708
6    -3.039     1.505    -0.084
6    -2.472     1.061     1.271
6    -1.512    -0.137     1.202
6    -2.230    -1.285     0.446
6    -2.849    -0.832    -0.888
6    -1.334    -2.503     0.225
6    -0.022    -2.136    -0.489
6     0.709    -1.005     0.233
6    -0.193     0.219     0.447
6     0.587     1.349     1.115
6     1.882     1.742     0.378
8     1.456     2.363    -0.848
6     2.781     0.531     0.135
6     1.952    -0.579    -0.549
6     2.990    -1.630    -0.936
6     4.266    -0.827    -1.246
6     3.965     0.662    -0.893
6     3.361     0.079     1.499
6    -1.239    -0.582     2.649
O=c1[nH]c(=O)c2c1c1c(=O)[nH]c(=O)c1c1c2c(=O)[nH]c1=O
8    -0.509    -3.785    -0.048
6    -1.003    -2.683    -0.018
7    -2.365    -2.414    -0.133
6    -2.667    -1.063    -0.008
8    -3.786    -0.603    -0.014
6    -1.344    -0.367     0.131
6    -0.340    -1.349     0.132
6     0.990    -0.980     0.131
6     2.254    -1.778    -0.008
8     2.415    -2.977    -0.014
7     3.273    -0.841    -0.133
6     2.826     0.473    -0.018
8     3.533     1.452    -0.048
6     1.339     0.380     0.132
6     0.354     1.348     0.131
6    -0.998     0.969     0.131
6    -1.822     2.211    -0.018
8    -3.024     2.333    -0.048
7    -0.908     3.255    -0.133
6     0.413     2.841    -0.008
8     1.371     3.580    -0.014
O=C1[C@H]2C[C@H]3C([C@@H]1C(=O)[C@]1(C2=O)CCC([C@H]1C3)(C)C)(C)C
8     3.386     1.345     0.388
6     2.245     0.953     0.252
6     1.292     1.541    -0.767
6     1.334     0.483    -1.908
6     0.952    -0.937    -1.473
6     1.761    -1.419    -0.222
6     1.741    -0.302     0.948
6     0.326    -0.109     1.493
8     0.052    -0.551     2.590
6    -0.738     0.527     0.615
6    -0.158     1.631    -0.278
8    -0.839     2.569    -0.626
6    -1.968     1.018     1.424
6    -3.126     0.062     1.105
6    -2.852    -0.467    -0.299
6    -1.320    -0.709    -0.202
6    -0.580    -1.120    -1.455
6    -3.561    -1.791    -0.601
6    -3.269     0.548    -1.357
6     1.237    -2.773     0.283
6     3.223    -1.616    -0.691
O=C1OC(=O)[C@H]2[C@@H]1[C@@H]1c3c([C@H]2c2c1cccc2)cccc3
8    -2.127     1.236     2.324
6    -1.645     1.328     1.239
8    -2.443     1.471     0.115
6    -1.678     1.532    -1.042
8    -2.208     1.673    -2.096
6    -0.204     1.404    -0.704
6    -0.190     1.298     0.832
6     0.482    -0.043     1.274
6     1.865    -0.003     0.671
6     1.867     0.095    -0.725
6     0.467     0.117    -1.358
6    -0.346    -1.057    -0.788
6    -0.318    -1.144     0.608
6    -1.055    -2.109     1.275
6    -1.840    -2.990     0.544
6    -1.895    -2.894    -0.830
6    -1.161    -1.929    -1.508
6     3.087     0.225    -1.386
6     4.277     0.218    -0.663
6     4.261     0.109     0.714
6     3.052     0.007     1.389
O=C1NC(=O)c2c1cc1-c3cccc4c3c(-c1c2)ccc4
8    -4.113    -2.263     0.052
6    -3.645    -1.143     0.037
7    -4.411     0.021    -0.073
6    -3.616     1.159    -0.127
8    -4.047     2.287    -0.240
6    -2.204     0.686     0.000
6    -2.220    -0.704     0.093
6    -1.048    -1.467     0.214
6     0.144    -0.717     0.146
6     1.553    -1.176     0.059
6     2.185    -2.390    -0.066
6     3.598    -2.419    -0.204
6     4.358    -1.274    -0.199
6     3.738     0.002    -0.077
6     2.346    -0.004     0.038
6     1.555     1.164     0.109
6     0.156     0.707     0.111
6    -1.036     1.448     0.023
6     2.183     2.388     0.152
6     3.607     2.414     0.082
6     4.361     1.271    -0.054
O=C1NC(=O)[C@H]2[C@@H]1[C@@H]1c3c([C@H]2c2c1cccc2)cccc3
8     2.172     1.304    -2.350
6     1.708     1.377    -1.230
7     2.465     1.483    -0.060
6     1.672     1.528     1.102
8     2.108     1.583     2.229
6     0.221     1.434     0.684
6     0.233     1.340    -0.854
6    -0.450     0.000    -1.316
6    -1.843     0.027    -0.711
6    -1.837     0.100     0.691
6    -0.440     0.151     1.288
6     0.365    -1.020     0.743
6     0.341    -1.112    -0.657
6     1.079    -2.099    -1.299
6     1.852    -2.986    -0.546
6     1.910    -2.857     0.836
6     1.163    -1.874     1.492
6    -3.026     0.171     1.401
6    -4.232     0.154     0.701
6    -4.245     0.074    -0.686
6    -3.045     0.017    -1.407
O=C1NC(=O)[C@@]2([C@@H](C1)[C@@H]1CCc3c([C@H]1CC2)cccc3)C
8     4.345    -2.205     0.011
6     3.521    -1.311    -0.037
7     3.947    -0.016    -0.309
6     3.134     1.111    -0.169
8     3.613     2.215    -0.341
6     1.705     0.899     0.286
6     1.166    -0.417    -0.278
6     2.068    -1.559     0.191
6    -0.305    -0.636     0.050
6    -0.881    -1.942    -0.502
6    -2.258    -2.185     0.082
6    -3.155    -0.972     0.024
6    -2.643     0.305    -0.214
6    -1.164     0.537    -0.476
6    -0.630     1.859     0.080
6     0.851     2.059    -0.234
6    -3.552     1.365    -0.246
6    -4.912     1.197    -0.036
6    -5.377    -0.073     0.211
6    -4.525    -1.143     0.236
6     1.754     0.912     1.833
O=C1N2Cc3ccccc3CN3[C@H]2[C@@H]2N1COCN2C3=O
8     0.630     2.698    -0.474
6     0.955     1.761     0.222
7     0.179     1.193     1.202
6    -1.239     1.522     1.328
6    -2.121     0.758     0.382
6    -2.873     1.446    -0.580
6    -3.662     0.797    -1.469
6    -3.728    -0.564    -1.400
6    -3.010    -1.311    -0.454
6    -2.202    -0.645     0.438
6    -1.367    -1.425     1.423
7     0.064    -1.228     1.201
6     0.732    -0.048     1.691
6     2.120    -0.121     0.973
7     2.186     1.128     0.224
6     2.995     1.083    -0.979
8     2.625    -0.003    -1.810
6     2.777    -1.234    -1.129
7     1.991    -1.258     0.092
6     0.725    -1.814     0.149
8     0.306    -2.707    -0.543
O=C1C[C@@H]2C[C@H](N1)c1c(C32SCCS3)[nH]c2c1cccc2
8     0.231     4.053     1.182
6     0.284     3.090     0.419
6     1.504     2.168     0.485
6     1.653     1.072    -0.625
6     0.756     1.412    -1.814
6    -0.659     1.570    -1.276
7    -0.706     2.791    -0.442
6    -1.052     0.335    -0.519
6    -0.125    -0.524     0.045
6     1.349    -0.362    -0.107
16     1.922    -1.638    -1.303
6     3.563    -1.844    -0.606
6     3.425    -1.942     0.872
16     2.349    -0.617     1.451
7    -0.812    -1.585     0.631
6    -2.173    -1.386     0.455
6    -2.358    -0.179    -0.256
6    -3.665     0.238    -0.544
6    -4.708    -0.531    -0.130
6    -4.508    -1.734     0.558
6    -3.229    -2.168     0.853
O=C1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C
8     5.577     0.116     0.932
6     4.538     0.183     0.329
6     3.899     1.498    -0.007
6     2.404     1.539     0.287
6     1.632     0.375    -0.351
6     2.274    -0.946     0.176
6     3.784    -1.065    -0.143
6     1.505    -2.181    -0.281
6     0.052    -2.119     0.166
6    -0.645    -0.850    -0.298
6     0.155     0.395     0.136
6    -0.594     1.715    -0.166
6    -2.022     1.730     0.358
6    -2.796     0.530    -0.164
6    -2.061    -0.748     0.250
6    -3.086    -1.854    -0.013
6    -4.399    -1.224     0.450
6    -4.162     0.272     0.444
8    -4.924     1.107     0.862
6    -3.038     0.641    -1.687
6     1.691     0.481    -1.875
O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@@H]1[C@H]2O1)C)C
8    -5.426     0.341     1.073
6    -4.344     0.088     0.551
6    -3.948    -1.291     0.230
6    -2.437    -1.471     0.389
6    -1.616    -0.489    -0.450
6    -2.198     0.902    -0.322
6    -3.421     1.119     0.165
6    -1.364     2.027    -0.826
6     0.061     1.988    -0.302
6     0.704     0.633    -0.532
6    -0.163    -0.465     0.095
6     0.516    -1.837     0.046
6     1.946    -1.833     0.584
6     2.784    -0.798    -0.123
6     2.085     0.556     0.075
6     3.162     1.583    -0.256
6     4.391     0.933     0.285
6     4.164    -0.520     0.413
8     4.209     0.335     1.571
6     2.962    -1.145    -1.605
6    -1.663    -0.880    -1.939
O=C1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2[NH2+]CC3)ccc1O)O
8    -1.292     2.876     0.657
6    -0.231     2.431     0.265
6     1.057     2.637     0.995
6     1.531     1.268     1.524
6     1.866     0.368     0.340
6     0.691     0.239    -0.643
6    -0.151     1.509    -0.955
8    -1.483     1.011    -1.259
6    -1.624    -0.117    -0.468
6    -0.407    -0.573    -0.006
6    -0.268    -1.609     0.887
6     1.108    -1.902     1.431
6     2.237    -1.079     0.773
7     2.788    -1.741    -0.480
6     1.761    -1.850    -1.580
6     1.172    -0.490    -1.910
6    -1.451    -2.265     1.257
6    -2.678    -1.845     0.761
6    -2.808    -0.744    -0.096
8    -3.999    -0.257    -0.531
8     2.979     0.913    -0.379
O=C1CC(C)(C)CC2=C1Cc1c(O2)ccc2c1cccc2
8    -2.212    -2.745    -0.173
6    -2.412    -1.537    -0.242
6    -3.757    -0.975    -0.647
6    -4.098     0.348     0.044
6    -5.407     0.899    -0.521
6    -4.252     0.120     1.556
6    -2.956     1.333    -0.255
6    -1.604     0.729    -0.054
6    -1.333    -0.579     0.010
6     0.038    -1.114     0.334
6     1.074    -0.026     0.107
6     0.693     1.287     0.021
8    -0.641     1.686     0.044
6     1.607     2.349    -0.100
6     2.939     2.079    -0.121
6     3.415     0.751    -0.044
6     2.481    -0.325     0.036
6     2.980    -1.646     0.062
6     4.331    -1.893     0.039
6     5.258    -0.837     0.003
6     4.804     0.448    -0.056
O=C1CC(C)(C)CC2=C1CC1=C(N2)c2c(C1=O)cccc2
8    -2.960    -2.458     0.396
6    -2.835    -1.240     0.306
6    -3.965    -0.334     0.669
6    -3.915     1.031    -0.003
6    -4.943     1.962     0.611
6    -4.196     0.893    -1.504
6    -2.522     1.628     0.234
6    -1.396     0.683    -0.044
6    -1.563    -0.660    -0.097
6    -0.448    -1.622    -0.465
6     0.838    -0.915    -0.244
6     0.958     0.435    -0.180
7    -0.134     1.267    -0.179
6     2.397     0.824    -0.038
6     3.125    -0.355    -0.001
6     2.163    -1.499    -0.104
8     2.453    -2.688    -0.052
6     4.481    -0.347     0.113
6     5.159     0.854     0.234
6     4.442     2.005     0.199
6     3.052     2.034     0.063
NN1C2=C(CC3=C1CC(C)(C)CC3=O)C(=O)CC(C2)(C)C
7    -0.051    -2.744    -0.199
7     0.010    -1.323    -0.200
6    -1.193    -0.638    -0.048
6    -1.205     0.718    -0.186
6     0.016     1.441    -0.670
6     1.234     0.711    -0.138
6     1.213    -0.642    -0.037
6     2.438    -1.454     0.287
6     3.753    -0.692     0.056
6     4.881    -1.474     0.727
6     4.049    -0.555    -1.444
6     3.639     0.705     0.685
6     2.413     1.472     0.240
8     2.413     2.707     0.239
6    -2.422     1.471     0.099
8    -2.492     2.679    -0.117
6    -3.572     0.712     0.718
6    -3.735    -0.693     0.144
6    -2.404    -1.450     0.310
6    -4.119    -0.618    -1.335
6    -4.832    -1.444     0.895
N#C[C+]1c2ccnc[n+]2[B-]([n+]2c1sc1c2cccc1)(F)F
7     1.667    -3.860     0.137
6     1.431    -2.740     0.043
6     1.101    -1.347    -0.024
6     2.145    -0.422    -0.059
6     3.513    -0.795    -0.068
6     4.456     0.160    -0.083
7     4.185     1.475    -0.088
6     2.916     1.803    -0.081
7     1.862     0.917    -0.072
5     0.381     1.520     0.082
7    -0.611     0.321    -0.043
6    -0.249    -0.964    -0.024
16    -1.567    -2.069    -0.031
6    -2.689    -0.719    -0.045
6    -2.014     0.476    -0.059
6    -2.717     1.691    -0.046
6    -4.087     1.620    -0.039
6    -4.753     0.420    -0.014
6    -4.071    -0.794    -0.029
9     0.115     2.399    -0.926
9     0.249     2.093     1.315
FC1=C(F)C(=C(C2=c3c(=[BH-][C+]12)c(F)c(c(c3F)F)F)F)F
9     3.064    -2.670     0.062
6     2.573    -1.430     0.046
6     3.490    -0.376    -0.013
9     4.799    -0.614    -0.061
6     3.017     0.905    -0.050
6     1.649     1.173    -0.017
6     0.740     0.144     0.067
6    -0.742     0.145     0.106
6    -1.225    -1.203     0.093
5    -0.000    -2.163     0.116
6     1.223    -1.199     0.072
6    -2.575    -1.426    -0.004
9    -3.063    -2.675    -0.117
6    -3.475    -0.373    -0.031
6    -3.014     0.899     0.038
6    -1.654     1.178     0.101
9    -1.285     2.468     0.139
9    -3.889     1.917     0.007
9    -4.786    -0.609    -0.157
9     1.285     2.468    -0.063
9     3.872     1.933    -0.133
C[C@@H]1CCC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CCC2)C)C
6     3.935    -2.169     0.901
6     3.621    -0.893     0.090
6     4.230     0.289     0.863
6     3.767     1.663     0.375
6     2.248     1.774     0.462
6     1.513     0.701    -0.378
6     2.070    -0.693     0.057
6     1.327    -1.821    -0.682
6    -0.136    -1.818    -0.276
6    -0.861    -0.480    -0.524
6     0.007     0.704     0.037
6    -0.731     2.046    -0.132
6    -2.125     2.054     0.520
6    -2.948     0.876    -0.007
6    -2.212    -0.466     0.239
6    -2.047    -0.706     1.765
6    -3.294    -1.465    -0.237
6    -4.600    -0.902     0.327
6    -4.384     0.633     0.522
6    -1.098    -0.366    -2.050
6     1.717     1.038    -1.870
C[C@@H]1C2=C(NC3=C1C(=O)CC(C3)(C)C)CC(CC2=O)(C)C
6     0.027    -1.718    -1.719
6     0.012    -1.284    -0.258
6    -1.231    -0.489     0.067
6    -1.212     0.856     0.131
7     0.001     1.548     0.049
6     1.215     0.853     0.143
6     1.228    -0.495     0.100
6     2.466    -1.217     0.397
8     2.484    -2.441     0.481
6     3.716    -0.417     0.645
6     3.744     0.940    -0.059
6     2.458     1.679     0.326
6     4.964     1.733     0.427
6     3.826     0.767    -1.574
6    -2.453     1.676     0.358
6    -3.744     0.942    -0.003
6    -3.704    -0.423     0.651
6    -2.474    -1.203     0.304
8    -2.504    -2.441     0.274
6    -3.856     0.781    -1.517
6    -4.955     1.720     0.516
CN1c2ccccc2C([C@@]21C=Cc1c(O2)cccc1)(C)C
6    -0.210    -0.931    -2.243
7    -0.878    -0.050    -1.293
6    -2.057    -0.467    -0.676
6    -2.948    -1.444    -1.081
6    -4.075    -1.667    -0.288
6    -4.316    -0.956     0.887
6    -3.387     0.035     1.275
6    -2.279     0.271     0.492
6    -1.177     1.303     0.629
6    -0.099     0.695    -0.336
6     0.810     1.664    -1.029
6     2.131     1.525    -1.074
6     2.787     0.435    -0.373
6     1.990    -0.419     0.405
8     0.656    -0.271     0.494
6     2.554    -1.455     1.149
6     3.921    -1.672     1.093
6     4.702    -0.840     0.299
6     4.160     0.215    -0.422
6    -1.689     2.650     0.085
6    -0.668     1.476     2.058
CC1(C)CC2(c3c1cccc3)CC(c1c2cccc1)(C)C
6     2.626     2.512    -0.159
6     2.153     1.284    -0.952
6     2.856     1.267    -2.305
6     0.618     1.254    -1.138
6    -0.003     0.409     0.012
6     1.193    -0.420     0.446
6     2.379     0.028    -0.117
6     3.558    -0.642     0.172
6     3.553    -1.750     1.026
6     2.355    -2.161     1.588
6     1.166    -1.503     1.297
6    -0.639     1.221     1.177
6    -2.168     1.258     0.961
6    -2.376     0.034     0.085
6    -1.181    -0.431    -0.438
6    -1.139    -1.548    -1.269
6    -2.330    -2.184    -1.582
6    -3.537    -1.712    -1.069
6    -3.561    -0.612    -0.237
6    -2.923     1.168     2.289
6    -2.599     2.526     0.213
C=C1C[C@@H]2[C@]([C@H]1O)(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCCC2
6     5.062    -1.442     0.039
6     3.812    -0.998    -0.115
6     2.478    -1.689     0.092
6     1.461    -0.614    -0.309
6     2.148     0.709     0.066
6     3.530     0.436    -0.545
8     4.587     1.314    -0.232
6     2.289     0.905     1.576
6     1.352     1.831    -0.580
6    -0.096     1.823    -0.101
6    -0.804     0.464    -0.333
6     0.024    -0.730     0.169
6    -0.610    -2.022    -0.335
6    -2.082    -2.048    -0.097
6    -2.826    -0.966     0.130
6    -2.264     0.436     0.191
6    -2.341     0.943     1.639
6    -3.148     1.312    -0.711
6    -4.633     1.227    -0.399
6    -5.156    -0.211    -0.479
6    -4.307    -1.116     0.410
C1Oc2c(O1)cc1-c3cc4ccccc4c[n+]3CCc1c2
6     5.103    -1.484    -0.073
8     4.973    -0.042    -0.058
6     3.627     0.187    -0.057
6     2.947    -0.996     0.080
8     3.816    -2.029     0.182
6     1.586    -1.030     0.148
6     0.902     0.203     0.040
6    -0.586     0.202     0.039
6    -1.334    -0.922    -0.061
6    -2.753    -0.896    -0.061
6    -3.551    -2.033    -0.138
6    -4.908    -1.920    -0.092
6    -5.540    -0.672    -0.022
6    -4.790     0.473     0.022
6    -3.378     0.378     0.014
6    -2.559     1.513     0.114
7    -1.226     1.417     0.142
6    -0.452     2.663     0.342
6     0.825     2.658    -0.345
6     1.598     1.385    -0.119
6     2.983     1.397    -0.162
C1C=C2CCC[N@@]3[C@@H]2[C@H](C1)c1[nH]c2c(c1CC3)cccc2
6    -2.425     2.934     0.114
6    -3.403     1.902    -0.353
6    -3.132     0.606    -0.458
6    -4.158    -0.333    -1.054
6    -4.269    -1.603    -0.245
6    -2.901    -2.206    -0.027
7    -2.016    -1.265     0.685
6    -1.792    -0.026    -0.098
6    -0.816     0.951     0.643
6    -0.999     2.397     0.094
6     0.617     0.523     0.370
7     1.662     1.432     0.408
6     2.834     0.782     0.104
6     2.523    -0.580    -0.121
6     1.107    -0.718     0.040
6     0.334    -2.003     0.006
6    -0.782    -1.984     1.057
6     3.555    -1.476    -0.447
6     4.843    -0.994    -0.562
6     5.134     0.362    -0.338
6     4.145     1.270     0.001
C/C=C\1/C(=O)C=C2[C@](C1=O)(C)c1c(O2)cc(c(c1O)C)O
6    -3.880     2.698     0.379
6    -3.978     1.219     0.492
6    -2.903     0.324     0.150
6    -3.133    -1.121     0.179
8    -4.258    -1.625     0.342
6    -1.999    -2.042     0.108
6    -0.809    -1.565    -0.152
6    -0.530    -0.156    -0.570
6    -1.583     0.830    -0.076
8    -1.231     2.017     0.045
6    -0.567    -0.076    -2.123
6     0.904    -0.036    -0.088
6     1.383    -1.313     0.084
8     0.379    -2.269    -0.011
6     2.740    -1.636     0.295
6     3.602    -0.519     0.258
6     3.177     0.795     0.136
6     1.804     1.038    -0.022
8     1.387     2.305    -0.136
6     4.147     1.932     0.158
8     4.943    -0.706     0.356
Brc1ccc2c(c1)[C@H]1CN3[C@@H]([C@H]1CO2)Sc1c3cccc1
35     4.531     1.469     0.219
6     3.310     0.039     0.025
6     3.765    -1.177    -0.445
6     2.875    -2.205    -0.624
6     1.528    -2.013    -0.354
6     1.063    -0.800     0.130
6     1.979     0.229     0.324
6    -0.405    -0.592     0.405
6    -1.144     0.315    -0.631
7    -2.459    -0.328    -0.856
6    -2.648    -1.425     0.078
6    -1.222    -1.890     0.372
6    -0.688    -2.831    -0.750
8     0.707    -3.096    -0.549
16    -3.597    -0.773     1.540
6    -4.199     0.526     0.512
6    -3.536     0.604    -0.703
6    -3.838     1.591    -1.620
6    -4.813     2.518    -1.298
6    -5.464     2.451    -0.088
6    -5.179     1.457     0.830
c1ccc2c(c1)oc1c2cc2c(c1)c1c([nH]2)cccc1
6     5.437     0.181     0.014
6     5.065    -1.159     0.050
6     3.727    -1.529     0.058
6     2.757    -0.528     0.024
6     3.172     0.803     0.003
6     4.495     1.202    -0.007
8     2.099     1.682    -0.017
6     0.964     0.869    -0.024
6     1.304    -0.494    -0.007
6     0.311    -1.468    -0.031
6    -0.996    -1.007    -0.062
6    -1.327     0.373    -0.049
6    -0.320     1.349    -0.046
6    -2.771     0.460    -0.010
6    -3.258    -0.857    -0.005
7    -2.186    -1.746    -0.045
6    -4.626    -1.130     0.023
6    -5.487    -0.057     0.049
6    -5.022     1.264     0.062
6    -3.671     1.523     0.033
c1ccc2c(c1)oc1c2cc2c(c1)[nH]c1c2cccc1
6    -5.302    -0.610    -0.075
6    -4.613    -1.796    -0.033
6    -3.242    -1.828     0.019
6    -2.554    -0.627     0.028
6    -3.277     0.551     0.000
6    -4.647     0.600    -0.060
8    -2.448     1.663     0.021
6    -1.160     1.155     0.034
6    -1.159    -0.233     0.040
6     0.047    -0.914     0.047
6     1.212    -0.158     0.022
6     1.155     1.242     0.001
6    -0.036     1.945     0.029
7     2.495     1.759     0.009
6     3.376     0.623    -0.023
6     2.607    -0.537     0.023
6     3.233    -1.770     0.051
6     4.603    -1.824     0.005
6     5.350    -0.667    -0.072
6     4.757     0.582    -0.078
c1ccc2c(c1)c1cc3[nH]c4c(c3cc1[nH]2)cccc4
6    -5.059    -1.204     0.001
6    -5.486     0.115    -0.015
6    -4.590     1.171    -0.017
6    -3.233     0.860    -0.008
6    -2.777    -0.469     0.008
6    -3.712    -1.513     0.017
6    -1.329    -0.416     0.014
6    -0.334    -1.394    -0.000
6     0.985    -0.959    -0.012
7     2.152    -1.714    -0.026
6     3.233    -0.860     0.008
6     2.777     0.469    -0.008
6     1.329     0.416    -0.014
6     0.334     1.393     0.000
6    -0.985     0.959     0.012
7    -2.152     1.714     0.026
6     3.712     1.513    -0.017
6     5.060     1.204    -0.001
6     5.486    -0.114     0.015
6     4.590    -1.171     0.017
c1ccc2c(c1)[C@@H]1c3c([C@H]2c2c1cnnc2)cccc3
6     0.933    -3.702    -0.684
6     0.995    -3.677     0.701
6     0.710    -2.509     1.415
6     0.403    -1.359     0.706
6     0.376    -1.367    -0.691
6     0.614    -2.538    -1.394
6     0.068    -0.003    -1.294
6     1.098     0.957    -0.706
6     1.073     0.988     0.692
6     0.073     0.010     1.299
6    -1.283     0.384     0.696
6    -1.281     0.391    -0.699
6    -2.474     0.701    -1.369
7    -3.599     0.972    -0.663
7    -3.610     0.947     0.656
6    -2.486     0.667     1.364
6     1.914     1.844     1.399
6     2.809     2.649     0.684
6     2.865     2.585    -0.701
6     2.001     1.738    -1.409
c1ccc2c(c1)[C@@H]1c3c([C@H]2c2c1cccc2)cccc3
6    -1.201     3.588    -0.691
6    -1.283     3.559     0.687
6    -0.930     2.410     1.408
6    -0.458     1.307     0.691
6    -0.401     1.329    -0.710
6    -0.755     2.474    -1.422
6     0.037    -0.024    -1.291
6    -0.912    -1.057    -0.703
6    -0.936    -1.054     0.697
6     0.007    -0.022     1.293
6     1.388    -0.291     0.713
6     1.409    -0.293    -0.688
6     2.586    -0.503    -1.376
6     3.765    -0.724    -0.661
6     3.748    -0.736     0.725
6     2.559    -0.516     1.415
6    -1.781    -1.909     1.381
6    -2.597    -2.783     0.660
6    -2.541    -2.814    -0.720
6    -1.704    -1.942    -1.409
c1ccc2c(c1)[C@@H]1OO[C@H]2c2c1cc1c(c2)cccc1
6     4.157    -0.003    -1.794
6     4.189    -1.258    -1.216
6     3.266    -1.606    -0.239
6     2.262    -0.705     0.115
6     2.238     0.567    -0.455
6     3.205     0.922    -1.393
6     1.187     1.478     0.172
8     1.497     1.486     1.616
8     1.467     0.138     2.200
6     1.197    -0.897     1.185
6    -0.185    -0.531     0.608
6    -0.192     0.808     0.065
6    -1.355     1.367    -0.437
6    -2.567     0.589    -0.412
6    -2.552    -0.732     0.088
6    -1.331    -1.300     0.610
6    -3.770    -1.470     0.093
6    -4.937    -0.920    -0.362
6    -4.955     0.394    -0.843
6    -3.804     1.135    -0.868
c1ccc2c(c1)[C-]=C=C=[C-]c1c([C-]=C=C=[C-]2)cccc1
6    -5.573     0.663     0.025
6    -5.539    -0.740     0.047
6    -4.315    -1.402    -0.005
6    -3.117    -0.695    -0.032
6    -3.152     0.731    -0.025
6    -4.380     1.379    -0.018
6    -1.881     1.407    -0.028
6    -0.708     1.644    -0.001
6     0.667     1.609     0.020
6     1.838     1.341     0.030
6     3.117     0.695     0.032
6     3.152    -0.731     0.025
6     1.881    -1.407     0.028
6     0.708    -1.644     0.001
6    -0.667    -1.609    -0.020
6    -1.838    -1.341    -0.030
6     4.380    -1.379     0.018
6     5.573    -0.663    -0.025
6     5.539     0.740    -0.047
6     4.315     1.402     0.005
c1ccc2c(c1)O[B-]1(O2)n2cccc2[CH+]c2n1ccc2
6    -4.306     0.064     0.961
6    -4.457    -0.064    -0.413
6    -3.354    -0.137    -1.264
6    -2.106    -0.093    -0.694
6    -1.942     0.010     0.704
6    -3.025     0.093     1.550
8    -0.629     0.030     1.037
5     0.122    -0.017    -0.237
8    -0.881    -0.104    -1.304
7     1.092    -1.244    -0.261
6     0.752    -2.566    -0.323
6     1.883    -3.352     0.017
6     2.915    -2.482     0.316
6     2.422    -1.183     0.154
6     3.052     0.057     0.349
6     2.366     1.243     0.096
7     1.031     1.254    -0.327
6     0.663     2.557    -0.405
6     1.744     3.390    -0.052
6     2.820     2.564     0.259
c1ccc2c(-c3cc4Cc5c(-c4cc3C2)cccc5)c1
6    -5.031    -1.251    -0.001
6    -5.539     0.045     0.017
6    -4.681     1.144     0.020
6    -3.313     0.915    -0.014
6    -2.795    -0.390    -0.017
6    -1.347    -0.343    -0.009
6    -0.391    -1.371    -0.025
6     0.951    -1.013    -0.004
6     2.172    -1.941     0.032
6     3.313    -0.915     0.014
6     2.795     0.390     0.017
6     1.347     0.342     0.009
6     0.391     1.371     0.025
6    -0.951     1.013     0.004
6    -2.172     1.940    -0.032
6     3.648     1.489     0.001
6     5.031     1.251     0.001
6     5.539    -0.045    -0.017
6     4.681    -1.144    -0.020
6    -3.648    -1.489    -0.001
c1ccc(cc1)C#CC#CC#CC#Cc1ccccc1
6     8.682     0.103    -0.064
6     8.031    -1.121    -0.067
6     6.653    -1.215    -0.010
6     5.859    -0.059     0.060
6     6.508     1.185     0.054
6     7.882     1.263    -0.012
6     4.449    -0.134     0.100
6     3.245    -0.136     0.092
6     1.887    -0.088     0.044
6     0.679    -0.027    -0.010
6    -0.679     0.028    -0.054
6    -1.886     0.093    -0.077
6    -3.240     0.154    -0.083
6    -4.449     0.164    -0.078
6    -5.863     0.073    -0.054
6    -6.487    -1.178    -0.012
6    -7.857    -1.290     0.065
6    -8.679    -0.142     0.084
6    -8.056     1.105     0.046
6    -6.680     1.223    -0.023
c1cc2cccc3c2c(c1)c1cccc2c1c3ccc2
6    -2.869     2.291    -0.741
6    -3.511     1.147    -0.338
6    -2.837    -0.026     0.028
6    -3.475    -1.203     0.457
6    -2.796    -2.303     0.789
6    -1.380    -2.346     0.601
6    -0.688    -1.247     0.122
6    -1.408    -0.023    -0.014
6    -0.734     1.232    -0.208
6    -1.449     2.315    -0.686
6     0.707     1.234     0.128
6     1.386     2.342     0.636
6     2.799     2.336     0.769
6     3.468     1.183     0.419
6     2.836     0.011     0.036
6     1.416     0.005    -0.033
6     0.716    -1.215    -0.219
6     1.438    -2.301    -0.723
6     2.872    -2.281    -0.719
6     3.509    -1.148    -0.304
c1cc2c(s1)c1cc3ccc4c(c3cc1cc2)scc4
6    -5.281    -0.511     0.016
6    -4.976     0.803    -0.003
6    -3.575     1.066    -0.020
6    -2.830    -0.097    -0.014
16    -3.847    -1.487     0.003
6    -1.403    -0.095    -0.005
6    -0.625    -1.242    -0.005
6     0.764    -1.185    -0.004
6     1.560    -2.373    -0.016
6     2.907    -2.319     0.003
6     3.575    -1.066     0.020
6     2.830     0.097     0.013
6     1.403     0.095     0.005
6     0.625     1.241     0.005
6    -0.764     1.185     0.004
6    -1.560     2.373     0.016
6    -2.907     2.319    -0.003
16     3.847     1.487    -0.003
6     5.281     0.512    -0.016
6     4.976    -0.803     0.003
[SiH3]C#Cc1c2ccccc2c(c2c1cccc2)C#C[SiH3]
14    -5.883     0.007     0.019
6    -4.039     0.025    -0.032
6    -2.852     0.011    -0.024
6    -1.411    -0.007    -0.021
6    -0.716    -1.227    -0.007
6    -1.403    -2.479    -0.011
6    -0.736    -3.673     0.002
6     0.701    -3.643     0.002
6     1.383    -2.483     0.004
6     0.699    -1.218     0.008
6     1.411     0.007     0.021
6     0.716     1.227     0.007
6    -0.699     1.218    -0.008
6    -1.383     2.483    -0.004
6    -0.701     3.643    -0.002
6     0.736     3.673    -0.002
6     1.403     2.479     0.011
6     2.852    -0.010     0.024
6     4.039    -0.026     0.031
14     5.883    -0.007    -0.019
Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C
8     5.790     0.315    -0.564
6     4.458     0.258    -0.253
6     3.831     1.464     0.062
6     2.476     1.487     0.371
6     1.711     0.304     0.362
6     2.346    -0.907     0.064
6     3.711    -0.911    -0.251
6     1.611    -2.228     0.041
6     0.146    -2.141     0.482
6    -0.504    -0.848    -0.003
6     0.218     0.337     0.678
6    -0.440     1.690     0.375
6    -1.947     1.688     0.650
6    -2.638     0.552    -0.116
6    -1.991    -0.773     0.319
6    -2.944    -1.835    -0.239
6    -4.339    -1.199    -0.067
6    -4.097     0.288     0.290
8    -5.070     1.171    -0.290
6    -2.568     0.796    -1.630
O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2)C)C
8     5.582     0.201    -0.343
6     4.170     0.051    -0.582
6     3.673    -1.348    -0.279
6     2.158    -1.468    -0.532
6     1.313    -0.444     0.241
6     1.864     0.965    -0.123
6     3.357     1.092     0.143
6     1.065     2.083     0.508
6    -0.385     2.015     0.042
6    -1.031     0.662     0.323
6    -0.161    -0.505    -0.192
6    -0.868    -1.829     0.106
6    -2.282    -1.913    -0.467
6    -3.179    -0.749    -0.018
6    -2.404     0.552    -0.319
6    -3.445     1.653    -0.096
6    -4.752     1.018    -0.613
6    -4.431    -0.471    -0.894
6    -3.532    -0.900     1.458
6     1.435    -0.733     1.751
O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CCC2)C)C1)C
8     5.557     0.212    -0.067
6     4.184     0.151    -0.434
6     3.675    -1.255    -0.365
6     2.187    -1.345    -0.717
6     1.285    -0.480     0.188
6     1.850     0.929     0.181
6     1.106     2.012    -0.028
6    -0.376     2.010    -0.212
6    -1.003     0.679     0.186
6    -0.158    -0.485    -0.377
6    -0.880    -1.841    -0.214
6    -2.343    -1.847    -0.664
6    -3.153    -0.739     0.027
6    -2.426     0.574    -0.328
6    -3.416     1.681     0.037
6    -4.789     1.063    -0.236
6    -4.553    -0.430    -0.567
6    -3.251    -0.988     1.532
6     3.335     1.055     0.450
6     1.323    -1.025     1.630
O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2)C)C
8     4.333    -0.288     1.952
6     3.609    -0.093     0.755
6     3.078     1.270     0.687
6     2.419     1.564    -0.565
6     1.481     0.522    -0.898
6     1.969    -0.939    -0.901
6     2.648    -1.168     0.375
6     1.008    -2.070    -1.272
6    -0.226    -1.956    -0.429
6    -0.868    -0.663    -0.583
6     0.047     0.489    -0.273
6    -0.626     1.824    -0.123
6    -1.942     1.818     0.795
6    -2.721     0.734     0.302
6    -1.953    -0.615     0.394
6    -3.030    -1.693     0.288
6    -4.313    -1.118     0.932
6    -3.947     0.477     1.200
6    -3.458     1.150    -0.931
6     1.051     0.853    -2.353
O=C1c2ccccc2[C@](c2c1ccc1c2nc[nH]1)(C)O
8     1.403    -2.849    -0.275
6     1.079    -1.677    -0.133
6     2.100    -0.607     0.010
6     3.441    -0.967     0.167
6     4.411    -0.014     0.327
6     4.062     1.320     0.330
6     2.735     1.698     0.160
6     1.739     0.743    -0.001
6     0.322     1.183    -0.280
6    -0.688     0.067    -0.082
6    -0.338    -1.279    -0.050
6    -1.316    -2.282     0.080
6    -2.651    -1.998     0.184
6    -2.995    -0.651     0.156
6    -2.050     0.366     0.008
7    -2.675     1.605    -0.007
6    -3.966     1.342     0.127
7    -4.214    -0.013     0.243
6     0.239     1.672    -1.730
8     0.031     2.270     0.615
O=C1c2ccccc2N/C/1=C\1/Nc2c(C1=O)cccc2
8    -1.160     2.280    -0.389
6    -1.551     1.152    -0.108
6    -2.912     0.613    -0.151
6    -4.131     1.236    -0.416
6    -5.287     0.483    -0.292
6    -5.222    -0.856     0.111
6    -4.010    -1.494     0.371
6    -2.855    -0.737     0.212
7    -1.512    -1.138     0.399
6    -0.687    -0.023     0.269
6     0.685    -0.041     0.289
7     1.480     1.096     0.464
6     2.828     0.738     0.235
6     2.919    -0.607    -0.133
6     1.574    -1.186    -0.097
8     1.221    -2.321    -0.392
6     4.152    -1.203    -0.396
6     5.293    -0.419    -0.304
6     5.192     0.921     0.076
6     3.968     1.526     0.367
O=C1c2ccccc2C/C/1=C\1/Cc2c(C1=O)cccc2
8     1.258     2.278     0.009
6     1.590     1.116    -0.088
6     2.951     0.567    -0.010
6     4.152     1.261     0.189
6     5.315     0.539     0.284
6     5.290    -0.843     0.169
6     4.106    -1.537    -0.031
6     2.920    -0.814    -0.108
6     1.503    -1.342    -0.280
6     0.667    -0.073    -0.217
6    -0.665     0.026    -0.202
6    -1.480     1.306    -0.275
6    -2.896     0.810    -0.045
6    -2.961    -0.569     0.026
6    -1.601    -1.145    -0.042
8    -1.290    -2.309     0.071
6    -4.176    -1.237     0.154
6    -5.334    -0.486     0.197
6    -5.274     0.901     0.144
6    -4.065     1.561     0.028
O=C1c2ccccc2C(=O)c2c1c1[nH]c(=O)[nH]c1cc2
8    -0.178     2.287     0.406
6    -0.561     1.168     0.125
6    -2.025     0.906    -0.004
6    -2.898     1.985    -0.026
6    -4.262     1.769    -0.093
6    -4.758     0.489    -0.129
6    -3.907    -0.591    -0.110
6    -2.526    -0.387    -0.048
6    -1.610    -1.552    -0.005
8    -2.048    -2.690    -0.009
6    -0.145    -1.290     0.021
6     0.371     0.026    -0.010
6     1.769     0.170    -0.042
7     2.639     1.244    -0.143
6     3.952     0.784    -0.096
8     4.963     1.456    -0.186
7     3.892    -0.579     0.040
6     2.580    -0.991     0.055
6     2.067    -2.263     0.117
6     0.691    -2.400     0.083
O=C1c2cccc3c2c([C@]21CC[C@H]1[N@@]2CCC1)ccc3
8     0.155     2.905    -0.059
6    -0.198     1.726    -0.116
6    -1.537     1.204     0.066
6    -2.741     1.778     0.362
6    -3.880     0.954     0.498
6    -3.799    -0.405     0.376
6    -2.571    -1.045     0.059
6    -1.456    -0.219    -0.091
6    -0.165    -0.657    -0.368
6     0.784     0.538    -0.448
6     1.456     0.760    -1.846
6     2.706    -0.156    -1.757
6     3.191     0.139    -0.332
7     1.967     0.546     0.430
6     1.955    -0.164     1.729
6     3.360    -0.631     1.914
6     3.801    -0.967     0.492
6     0.026    -2.026    -0.508
6    -1.080    -2.883    -0.364
6    -2.352    -2.453    -0.089
O=C1[C@@H]2[C@@H]3C(=O)c4c([C@@H]3[C@@H]2c2c1cccc2)cccc4
8    -0.275    -2.276    -1.645
6     0.196    -1.806    -0.619
6    -0.368    -2.005     0.773
6    -1.654    -1.203     1.156
6    -2.332    -0.493    -0.005
8    -3.263    -0.913    -0.661
6    -1.643     0.801    -0.161
6    -0.771     1.016     0.910
6    -0.771    -0.152     1.890
6     0.510    -1.131     1.720
6     1.588    -0.567     0.814
6     1.393    -0.951    -0.503
6     2.226    -0.507    -1.536
6     3.278     0.319    -1.204
6     3.475     0.710     0.115
6     2.631     0.297     1.136
6    -0.060     2.205     0.975
6    -0.186     3.117    -0.055
6    -1.021     2.875    -1.145
6    -1.778     1.722    -1.190
O=C1O[C@H]2[C@@H](C1)[C@](C)(O)[C@H]1[C@@]3(CC2)C[C@@H](CC1)[C@H](C3)C
8     4.037    -1.408    -1.330
6     3.296    -0.720    -0.702
8     3.051    -0.962     0.592
6     2.250     0.076     1.227
6     1.880     1.072     0.084
6     2.501     0.456    -1.164
6     0.416     1.577    -0.087
6     0.512     2.727    -1.106
8    -0.032     2.094     1.165
6    -0.602     0.508    -0.584
6    -1.004    -0.695     0.372
6     0.197    -1.470     0.931
6     1.092    -0.673     1.908
6    -2.001    -0.120     1.408
6    -3.302    -0.072     0.617
6    -3.151     1.152    -0.301
6    -1.909     1.118    -1.183
6    -3.358    -1.413    -0.122
6    -1.899    -1.605    -0.565
6    -4.316    -1.550    -1.303
O=C1OCCOC(=O)c2c(-c3c1cccc3)cccc2
8    -0.130     0.896     2.043
6    -0.880     0.957     1.111
8    -1.193     2.102     0.448
6    -0.299     3.243     0.592
6     0.628     3.199    -0.612
8     1.426     2.001    -0.493
6     0.956     0.880    -1.101
8     0.167     0.866    -2.001
6     1.537    -0.321    -0.440
6     0.686    -1.325     0.039
6    -0.806    -1.260    -0.054
6    -1.566    -0.196     0.465
6    -2.953    -0.198     0.346
6    -3.598    -1.240    -0.280
6    -2.862    -2.284    -0.803
6    -1.483    -2.294    -0.688
6     1.266    -2.441     0.640
6     2.638    -2.552     0.771
6     3.460    -1.549     0.307
6     2.916    -0.431    -0.288
O=C1OCC2=C[C@@H]3[C@@H]4[C@](C2=C1)(C)CCC[C@]4(C)C(=O)O3
8     4.718    -1.086     0.490
6     3.750    -0.441     0.156
8     3.856     0.905     0.083
6     2.782     1.662    -0.583
6     1.446     1.167    -0.104
6     0.437     1.973     0.234
6    -0.860     1.406     0.722
6    -0.919    -0.110     0.783
6    -0.104    -0.794    -0.352
6     1.316    -0.297    -0.169
6     2.429    -1.047    -0.118
6    -0.504    -0.380    -1.792
6    -0.326    -2.306    -0.219
6    -1.824    -2.603    -0.494
6    -2.816    -1.835     0.337
6    -2.427    -0.395     0.670
6    -3.143     0.033     1.995
6    -2.906     0.715    -0.255
8    -3.840     0.851    -1.011
8    -1.980     1.771    -0.169
O=C1Nc2c(/C/1=C/1\C(=O)Nc3c1cccc3)cccc2
8     0.086     2.681    -0.032
6    -0.769     1.818    -0.014
7    -2.099     2.096     0.009
6    -2.852     0.919     0.016
6    -1.999    -0.198     0.001
6    -0.611     0.308    -0.004
6     0.611    -0.307     0.004
6     0.769    -1.818     0.014
8    -0.086    -2.681     0.032
7     2.099    -2.096    -0.009
6     2.851    -0.919    -0.016
6     1.999     0.198    -0.001
6     2.601     1.449     0.023
6     3.980     1.554     0.028
6     4.777     0.447     0.003
6     4.225    -0.818    -0.030
6    -2.601    -1.449    -0.023
6    -3.980    -1.554    -0.028
6    -4.777    -0.447    -0.003
6    -4.225     0.818     0.030
O=C1NCCSSCCC(=O)N2[C@H](C(=O)NC1)CCC2
8     0.579    -4.170    -0.515
6     0.044    -3.214     0.012
7     0.739    -2.206     0.567
6     2.191    -2.248     0.555
6     2.761    -0.850     0.660
16     2.362     0.120    -0.818
16     3.079     1.937    -0.306
6     1.815     2.719     0.710
6     0.407     2.786     0.129
6    -0.464     1.647     0.631
8     0.008     0.722     1.275
7    -1.784     1.663     0.311
6    -2.565     0.486     0.658
6    -2.048    -0.727    -0.084
8    -1.690    -0.654    -1.261
7    -1.982    -1.869     0.606
6    -1.492    -3.086     0.003
6    -3.973     0.902     0.208
6    -3.714     1.780    -0.975
6    -2.491     2.587    -0.569
O=C1NC(=O)c2c3c1ccc1c3c(cc2)C(=O)NC1=O
8     3.531    -2.275     0.029
6     2.866    -1.259     0.019
7     3.526    -0.002     0.047
6     2.881     1.241    -0.009
8     3.531     2.265    -0.090
6     1.412     1.237     0.039
6     0.709     0.000     0.008
6     1.384    -1.232    -0.005
6     0.699    -2.427    -0.062
6    -0.718    -2.423    -0.078
6    -1.412    -1.237    -0.039
6    -0.709    -0.000    -0.008
6    -1.384     1.232     0.005
6    -0.699     2.428     0.062
6     0.718     2.423     0.078
6    -2.866     1.259    -0.019
8    -3.531     2.275    -0.029
7    -3.526     0.002    -0.047
6    -2.881    -1.241     0.009
8    -3.531    -2.265     0.090
O=C1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2)C)C
8     5.386    -0.172     0.574
6     4.236     0.006     0.200
6     3.675     1.386     0.096
6     2.182     1.485     0.442
6     1.318     0.414    -0.248
6     1.894    -0.968     0.157
6     3.370    -1.118    -0.252
6     1.071    -2.124    -0.358
6    -0.374    -2.019     0.125
6    -1.012    -0.682    -0.210
6    -0.146     0.480     0.302
6    -0.835     1.831     0.085
6    -2.286     1.881     0.606
6    -3.127     0.759     0.026
6    -2.416    -0.554     0.376
6    -3.445    -1.630     0.038
6    -4.790    -0.982     0.401
6    -4.517     0.503     0.703
6    -3.308     0.955    -1.482
6     1.337     0.606    -1.772
O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2)C)C
8    -5.307     0.240     0.773
6    -4.172     0.028     0.366
6    -3.717    -1.306    -0.112
6    -2.237    -1.531     0.204
6    -1.321    -0.462    -0.414
6    -1.936     0.924    -0.196
6    -3.191     1.105     0.238
6    -1.087     2.106    -0.550
6     0.338     2.012     0.002
6     0.995     0.659    -0.271
6     0.090    -0.472     0.280
6     0.815    -1.840     0.263
6     2.256    -1.824     0.768
6     3.113    -0.754     0.109
6     2.378     0.583     0.356
6     3.411     1.648    -0.000
6     4.760     1.017     0.421
6     4.464    -0.459     0.808
6     3.315    -1.045    -1.374
6    -1.205    -0.709    -1.926
O=C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCCC2
8    -4.654     1.045     0.653
6    -3.816     0.220     0.345
6    -3.993    -1.283     0.459
6    -2.670    -1.909    -0.045
6    -1.675    -0.761     0.216
6    -2.428     0.506    -0.211
6    -2.659     0.605    -1.733
6    -1.722     1.728     0.344
6    -0.242     1.720    -0.101
6     0.499     0.410     0.221
6    -0.250    -0.828    -0.318
6     0.442    -2.107     0.127
6     1.939    -2.045     0.047
6     2.641    -0.931    -0.103
6     2.000     0.452    -0.215
6     2.140     0.937    -1.671
6     2.752     1.393     0.747
6     4.256     1.427     0.510
6     4.826     0.039     0.716
6     4.156    -0.965    -0.206
O=C1CC(C)(C)CC2=C1CC1=C(O2)CC(CC1=O)(C)C
8    -2.584     2.583     0.163
6    -2.530     1.358     0.151
6    -3.752     0.514     0.355
6    -3.652    -0.932    -0.111
6    -4.832    -1.749     0.416
6    -3.642    -1.000    -1.639
6    -2.357    -1.516     0.444
6    -1.185    -0.634     0.209
6    -1.225     0.689     0.007
6     0.002     1.505    -0.309
6     1.230     0.683     0.001
6     1.177    -0.630     0.231
8    -0.004    -1.341     0.246
6     2.344    -1.510     0.517
6     3.641    -0.938    -0.043
6     3.739     0.520     0.393
6     2.537     1.352     0.060
8     2.616     2.565    -0.122
6     4.820    -1.742     0.502
6     3.646    -1.040    -1.571
O=C1CC(C)(C)CC2=C1CC1=C(N2)CC(CC1=O)(C)C
8     2.473    -2.505    -0.178
6     2.450    -1.304     0.083
6     3.674    -0.584     0.540
6     3.740     0.828    -0.013
6     3.861     0.774    -1.544
6     4.971     1.553     0.568
6     2.477     1.576     0.389
6     1.204     0.802     0.179
6     1.223    -0.537    -0.031
6    -0.021    -1.298    -0.390
6    -1.233    -0.536     0.043
6    -1.220     0.814     0.171
7    -0.005     1.499     0.196
6    -2.485     1.611     0.280
6    -3.738     0.822    -0.127
6    -3.697    -0.527     0.581
6    -2.455    -1.287     0.264
8    -2.457    -2.520     0.231
6    -3.777     0.645    -1.638
6    -4.989     1.594     0.343
O=C1CC(C)(C)CC(=O)C21CNc1c(C2)c(=O)[nH]cn1
8     2.395    -1.707    -1.668
6     2.007    -0.691    -1.125
6     2.805     0.578    -1.095
6     3.139     0.960     0.365
6     4.012    -0.133     0.977
6     3.876     2.295     0.377
6     1.827     1.082     1.179
6     0.995    -0.175     1.071
8     0.634    -0.805     2.051
6     0.685    -0.661    -0.352
6     0.032    -2.046    -0.369
7    -1.333    -2.026     0.134
6    -2.111    -0.935     0.068
6    -1.634     0.267    -0.444
6    -0.267     0.357    -1.040
6    -2.475     1.397    -0.421
8    -2.171     2.539    -0.837
7    -3.753     1.176     0.091
6    -4.150    -0.052     0.508
7    -3.390    -1.106     0.552
O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2)C)C
8    -5.029    -0.194    -1.210
6    -3.951    -0.010    -0.634
6    -3.432     1.332    -0.390
6    -2.261     1.520     0.209
6    -1.351     0.424     0.691
6    -1.938    -0.941     0.436
6    -3.128    -1.110    -0.156
6    -1.077    -2.110     0.823
6     0.275    -2.015     0.107
6     0.952    -0.675     0.347
6     0.027     0.485    -0.074
6     0.734     1.845     0.035
6     2.092     1.882    -0.679
6     3.018     0.759    -0.203
6     2.264    -0.561    -0.420
6     3.319    -1.641    -0.192
6     4.615    -1.010    -0.718
6     4.294     0.473    -1.047
6     3.408     0.983     1.266
6    -1.161     0.629     2.211
O=C1C=C[C@H]2[C@]3(C1)CCN([C@H]2Cc1c3c(O)ccc1)C
8     3.287    -1.890    -0.175
6     2.086    -1.743    -0.265
6     1.366    -1.794    -1.567
6     0.051    -1.725    -1.647
6    -0.799    -1.474    -0.397
6    -0.030    -0.715     0.659
6     1.190    -1.601     0.955
6    -0.947    -0.622     1.911
6    -2.257     0.022     1.588
7    -2.895    -0.638     0.458
6    -2.081    -0.712    -0.774
6    -1.703     0.591    -1.458
6    -0.477     1.301    -0.869
6     0.295     0.687     0.158
6     1.352     1.443     0.719
8     2.018     0.951     1.816
6     1.697     2.689     0.201
6     0.957     3.243    -0.825
6    -0.141     2.544    -1.368
6    -4.250    -0.140     0.259
O=C1C(=O)c2ccccc2-c2c1cc1c(C)n[nH]c1n2
8     0.628     3.095    -0.204
6     0.819     1.915    -0.040
6     2.270     1.451     0.061
8     3.132     2.293     0.146
6     2.548     0.020     0.029
6     3.856    -0.421    -0.014
6     4.142    -1.759    -0.068
6     3.103    -2.674    -0.038
6     1.797    -2.248     0.014
6     1.490    -0.902     0.022
6     0.082    -0.456     0.017
6    -0.259     0.916     0.030
6    -1.594     1.309     0.055
6    -2.533     0.285     0.015
6    -3.952     0.192     0.018
6    -4.964     1.271     0.027
7    -4.331    -1.054    -0.000
7    -3.193    -1.830    -0.019
6    -2.084    -1.036    -0.011
7    -0.820    -1.438    -0.014
O1[Si@@H]2O[Si@@H]3O[Si@@H]4O[Si@H]1O[Si@@H]1O[Si@H](O2)O[Si@H](O3)O[Si@@H](O1)O4
8    -0.283    -1.103    -2.249
14    -1.801    -0.754    -1.845
8    -1.956     0.825    -1.596
14    -1.463     2.127    -0.772
8     0.114     2.348    -1.013
14     1.652     1.874    -1.014
8     1.770     0.521    -1.885
14     1.316    -1.012    -2.094
8     1.753    -1.864    -0.797
14     1.463    -2.127     0.772
8    -0.114    -2.348     1.013
14    -1.652    -1.874     1.014
8    -2.148    -1.565    -0.491
8    -1.770    -0.521     1.885
14    -1.316     1.012     2.094
8    -1.753     1.864     0.797
8     0.283     1.103     2.249
14     1.801     0.754     1.845
8     1.956    -0.825     1.596
8     2.148     1.565     0.491
O1[C@@H]2[C@@H]3[C@H]([C@H]1c1c2cccc1)[C@@H]1O[C@H]3c2c1cccc2
8     1.577     2.296    -0.143
6     1.310     1.306    -1.181
6    -0.169     0.966    -0.846
6    -0.205     1.127     0.706
6     1.321     1.469     1.009
6     2.210     0.279     0.683
6     2.203     0.185    -0.701
6     2.941    -0.764    -1.366
6     3.747    -1.596    -0.622
6     3.785    -1.495     0.759
6     3.001    -0.571     1.425
6    -0.785    -0.289     1.159
8    -0.221    -1.138     0.133
6    -0.739    -0.466    -1.033
6    -2.214    -0.377    -0.658
6    -2.238    -0.268     0.731
6    -3.433    -0.167     1.401
6    -4.601    -0.201     0.658
6    -4.575    -0.306    -0.712
6    -3.366    -0.373    -1.397
N=C1C[C@@H]2[C@@H]([C@@]3([C@@H]1CCCC3)C)CC[C@]1([C@H]2CCC1)C
7    -2.065     2.818    -0.594
6    -1.440     1.876    -0.011
6     0.030     1.855     0.335
6     0.713     0.567    -0.168
6    -0.076    -0.685     0.262
6    -1.557    -0.637    -0.203
6    -2.197     0.647     0.412
6    -3.711     0.741     0.186
6    -4.376    -0.482     0.771
6    -3.832    -1.757     0.171
6    -2.323    -1.847     0.361
6    -1.654    -0.611    -1.736
6     0.681    -1.966    -0.126
6     2.117    -2.000     0.394
6     2.926    -0.776    -0.061
6     2.133     0.476     0.375
6     3.098     1.615     0.117
6     4.465     1.027     0.524
6     4.262    -0.509     0.675
6     3.147    -0.820    -1.586
N1=[PH2]N=P2(N=[PH2]1)Oc1ccccc1-c1c(O2)cccc1
7    -4.065    -0.000     0.000
15    -3.304     0.832    -1.096
7    -1.732     0.919    -0.992
15    -0.919     0.000    -0.000
7    -1.732    -0.919     0.992
15    -3.304    -0.832     1.096
8     0.057    -0.812    -0.943
6     1.203    -1.475    -0.476
6     1.215    -2.847    -0.572
6     2.374    -3.535    -0.254
6     3.481    -2.847     0.161
6     3.448    -1.472     0.280
6     2.298    -0.739    -0.046
6     2.298     0.739     0.046
6     1.203     1.475     0.476
8     0.057     0.812     0.943
6     1.215     2.847     0.572
6     2.374     3.535     0.254
6     3.481     2.847    -0.161
6     3.448     1.472    -0.280
N#CC1=C2Cc3ccccc3C=C2C(C1=O)(C#N)C#N
7    -2.081    -3.864     0.260
6    -1.697    -2.787     0.165
6    -1.309    -1.410     0.031
6    -0.073    -0.877    -0.226
6     1.221    -1.581    -0.542
6     2.414    -0.721    -0.149
6     3.663    -1.281    -0.026
6     4.789    -0.514     0.161
6     4.714     0.882     0.205
6     3.457     1.467     0.085
6     2.289     0.699    -0.057
6     0.997     1.344    -0.160
6    -0.123     0.560    -0.235
6    -1.572     0.994    -0.061
6    -2.309    -0.381     0.251
8    -3.471    -0.462     0.602
6    -1.763     1.946     1.065
7    -1.960     2.621     1.954
6    -2.199     1.523    -1.286
7    -2.712     1.889    -2.232
F[B-]1(F)n2c(cc3c2ccs3)[N-]c2n1c1ccsc1c2
9     0.026    -1.897    -1.035
5    -0.002    -1.062     0.057
9     0.010    -1.772     1.238
7    -1.242    -0.118    -0.000
6    -1.149     1.269     0.060
6    -2.449     1.895     0.070
6    -3.310     0.827     0.022
6    -2.588    -0.388    -0.032
6    -3.416    -1.534    -0.153
6    -4.749    -1.186    -0.129
16    -5.013     0.549    -0.011
7    -0.010     1.945     0.031
6     1.135     1.287    -0.015
7     1.243    -0.101     0.037
6     2.586    -0.378     0.041
6     3.401    -1.532     0.004
6     4.737    -1.183    -0.040
16     5.016     0.549    -0.055
6     3.315     0.837    -0.013
6     2.434     1.901    -0.090
F[B-]1(F)n2c(cc3c2cco3)[CH+]c2n1c1ccoc1c2
9     0.009    -1.708    -1.117
5    -0.000    -0.913    -0.010
9    -0.011    -1.706     1.116
7    -1.221     0.023    -0.013
6    -1.228     1.450    -0.021
6    -2.588     1.917    -0.028
6    -3.325     0.803    -0.014
6    -2.528    -0.335    -0.010
6    -3.399    -1.462     0.013
6    -4.647    -0.941     0.026
8    -4.653     0.455     0.006
6     0.011     2.098     0.005
6     1.222     1.446     0.016
7     1.231     0.028     0.009
6     2.523    -0.345     0.013
6     3.393    -1.465    -0.013
6     4.651    -0.939    -0.010
8     4.655     0.456    -0.001
6     3.327     0.802     0.001
6     2.578     1.921     0.031
Clc1ccc2c(c1)C[C@H]1[C@@H](O2)[C@@H](O)c2c(C1)cccc2
17     5.182     0.917     0.244
6     3.571     0.204     0.307
6     3.032    -0.090     1.532
6     1.749    -0.608     1.572
6     1.039    -0.780     0.378
6     1.594    -0.477    -0.837
6     2.886     0.058    -0.879
6     0.796    -0.659    -2.108
6    -0.694    -0.558    -1.771
6    -1.030    -1.552    -0.631
8    -0.249    -1.283     0.537
6    -2.482    -1.475    -0.237
8    -2.753    -2.358     0.846
6    -2.951    -0.089     0.029
6    -2.321     1.015    -0.547
6    -1.082     0.869    -1.351
6    -2.849     2.265    -0.330
6    -3.938     2.488     0.438
6    -4.569     1.396     1.046
6    -4.048     0.136     0.825
Cl[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CCC2)C)C1)C
17     5.443    -0.220     0.269
6     3.641    -0.065     0.468
6     3.207     1.361     0.278
6     1.696     1.466     0.559
6     0.830     0.547    -0.336
6     1.429    -0.857    -0.326
6     0.700    -1.965    -0.178
6    -0.782    -1.993    -0.008
6    -1.456    -0.650    -0.303
6    -0.613     0.515     0.251
6    -1.361     1.844     0.110
6    -2.796     1.831     0.673
6    -3.633     0.693     0.081
6    -2.837    -0.601     0.338
6    -3.817    -1.725     0.021
6    -5.181    -1.157     0.464
6    -4.961     0.343     0.821
6    -3.911     0.932    -1.417
6     2.936    -0.963    -0.508
6     0.844     1.091    -1.783
Cc1ccc2c(c1)Cc1cc(C)ccc1OP(=O)(O2)[O-]
6     3.826     3.286     0.535
6     3.145     1.967     0.233
6     3.709     0.763     0.623
6     3.137    -0.480     0.360
6     1.894    -0.453    -0.281
6     1.312     0.722    -0.726
6     1.956     1.923    -0.466
6     0.032     0.728    -1.529
6    -1.251     0.787    -0.727
6    -1.826     2.015    -0.412
6    -3.031     2.088     0.248
6    -3.647     3.427     0.611
6    -3.681     0.913     0.570
6    -3.174    -0.357     0.291
6    -1.916    -0.370    -0.324
8    -1.305    -1.605    -0.632
15    -0.067    -2.182     0.200
8    -0.106    -3.640     0.015
8     1.244    -1.666    -0.588
8    -0.067    -1.595     1.564
Cc1ccc2c(c1)CN1CCN2Cc2c1ccc(c2)C
6    -4.086    -2.562     0.780
6    -3.149    -1.510     0.251
6    -2.976    -1.310    -1.111
6    -2.119    -0.321    -1.584
6    -1.409     0.492    -0.708
6    -1.534     0.284     0.676
6    -2.407    -0.706     1.117
6    -0.714     1.051     1.715
7     0.590     1.545     1.269
6     0.519     2.809     0.538
6    -0.557     2.787    -0.558
7    -0.578     1.523    -1.282
6     0.748     1.053    -1.720
6     1.546     0.290    -0.676
6     1.431     0.524     0.704
6     2.152    -0.290     1.581
6     2.978    -1.303     1.127
6     3.131    -1.524    -0.239
6     2.409    -0.722    -1.118
6     4.025    -2.619    -0.759
Cc1ccc(c2-c3c4c(-c12)c(C)ccc4ccc3C)C
6    -2.138     2.805     0.769
6    -2.267     1.436     0.129
6    -3.483     0.738    -0.123
6    -3.491    -0.675    -0.246
6    -2.296    -1.406    -0.016
6    -1.083    -0.714    -0.076
6     0.326    -1.183     0.021
6     1.110    -0.004     0.149
6     0.327     1.174    -0.006
6    -1.081     0.711    -0.056
6     0.978     2.378    -0.238
6     0.355     3.652    -0.743
6     2.399     2.386    -0.076
6     3.141     1.270     0.191
6     2.509     0.006     0.247
6     3.153    -1.252     0.303
6     2.418    -2.382     0.089
6     1.004    -2.395    -0.131
6     0.428    -3.695    -0.627
6    -2.308    -2.851     0.438
Cc1cc(=O)c2c(o1)cc1c(c2O)[C@@H](O)[C@@H]2[C@H](C1=O)O2
6    -4.826     1.909    -0.375
6    -3.680     0.971    -0.222
6    -3.779    -0.369    -0.204
6    -2.626    -1.193     0.005
8    -2.684    -2.447     0.081
6    -1.360    -0.489     0.109
6    -1.335     0.902     0.023
8    -2.494     1.625    -0.102
6    -0.155     1.621     0.073
6     1.037     0.910     0.181
6     1.081    -0.494     0.278
6    -0.136    -1.181     0.284
8    -0.141    -2.520     0.455
6     2.370    -1.284     0.429
8     2.410    -2.383    -0.482
6     3.611    -0.468     0.128
6     3.577     1.001    -0.016
6     2.283     1.730     0.238
8     2.280     2.901     0.522
8     3.586     0.147    -1.175
Cc1c(I)c(c2n1[B-](F)(F)n1c([CH+]2)c(c(c1C)I)C)C
6    -2.920    -2.316     0.093
6    -2.517    -0.888     0.001
6    -3.352     0.249    -0.042
53    -5.425     0.162     0.048
6    -2.573     1.395    -0.107
6    -1.220     0.928    -0.086
7    -1.243    -0.471    -0.038
5     0.003    -1.397    -0.083
9     0.006    -2.254     1.010
9     0.002    -2.152    -1.253
7     1.243    -0.478    -0.037
6     1.219     0.923    -0.042
6    -0.006     1.618    -0.073
6     2.566     1.386     0.012
6     3.357     0.232     0.023
6     2.521    -0.899    -0.000
6     2.905    -2.339     0.049
53     5.427     0.166     0.028
6     3.073     2.792     0.078
6    -3.088     2.793    -0.163
C[Si]1(C)[Si@@H]2[Si](C)(C)[Si]([Si@H]([Si]1(C)C)[Si]([Si]2(C)C)(C)C)(C)C
6    -2.821     2.374     1.809
14    -2.167     0.783     1.020
6    -3.500    -0.542     1.231
14    -0.154     0.111     1.997
14     1.549     1.491     1.172
6     1.020     3.295     1.312
6     3.119     1.297     2.199
14     2.046     0.958    -1.072
14     0.157    -0.069    -2.030
14    -1.756     1.084    -1.273
6    -3.239     0.462    -2.276
6    -1.597     2.923    -1.676
14     0.049    -2.241    -1.114
14     0.270    -2.062     1.245
6    -0.901    -3.272     2.100
6     2.018    -2.576     1.753
6    -1.590    -3.087    -1.538
6     1.427    -3.402    -1.691
6     2.485     2.524    -2.021
6     3.596    -0.127    -1.073
C[N@H+]1CC[C@@]23[C@@H]4[C@H]1Cc1c3c(O[C@H]2[C@H](C=C4)O)ccc1
6     4.364    -0.550     0.104
7     2.933    -0.942     0.301
6     2.383    -0.345     1.566
6     0.978    -0.865     1.825
6     0.063    -0.682     0.602
6     0.700    -1.357    -0.634
6     2.046    -0.646    -0.903
6     1.935     0.869    -1.191
6     0.723     1.536    -0.557
6    -0.109     0.772     0.230
6    -1.348     1.198     0.642
8    -2.100     0.196     1.216
6    -1.402    -1.069     0.924
6    -2.096    -1.798    -0.245
6    -1.554    -1.415    -1.604
6    -0.251    -1.265    -1.803
8    -3.518    -1.676    -0.170
6    -1.775     2.505     0.414
6    -0.907     3.333    -0.307
6     0.312     2.849    -0.806
C[C@]12CCCC[C@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CCC2)C
6     1.843    -0.620     2.246
6     1.923    -0.423     0.714
6     2.867    -1.516     0.183
6     3.204    -1.382    -1.284
6     3.867    -0.044    -1.570
6     3.000     1.100    -1.051
6     2.591     0.955     0.418
6     1.701     2.100     0.859
6     0.289     2.023     0.240
6    -0.383     0.678     0.543
6     0.531    -0.493     0.072
6    -0.176    -1.844     0.299
6    -1.567    -1.880    -0.338
6    -2.480    -0.765     0.207
6    -1.800     0.610    -0.017
8    -2.623     1.595     0.680
6    -1.962     0.843    -1.516
6    -3.380     0.327    -1.833
6    -3.744    -0.736    -0.743
6    -2.828    -1.060     1.665
C[C@H]1CC[C@]2(C)[C@H](C)CC[C@]3([C@H]([C@@H]1O)C)[C@H]2C(=O)CC3
6    -3.436    -1.820    -1.324
6    -2.467    -1.449    -0.192
6    -1.149    -2.167    -0.548
6     0.076    -2.065     0.363
6     1.238    -1.160    -0.146
6     1.924    -1.864    -1.333
6     2.264    -0.818     0.969
6     3.053    -1.984     1.539
6     1.636     0.015     2.072
6     1.000     1.301     1.564
6    -0.036     1.107     0.432
6    -1.399     0.605     0.979
6    -2.320     0.081    -0.158
8    -3.618     0.691    -0.051
6    -2.079     1.663     1.856
6     0.649     0.200    -0.623
6     1.593     1.179    -1.325
8     2.654     0.962    -1.834
6     0.957     2.539    -1.283
6    -0.220     2.436    -0.332
C[C@H]1CCC[C@@]2([C@@H]1CC[C@]13[C@H]2CC[C@@](C3)(C(=O)C1)C)C
6     4.347    -1.752    -0.407
6     3.614    -0.556     0.245
6     4.175     0.731    -0.383
6     3.428     1.972    -0.005
6     1.971     1.858    -0.356
6     1.272     0.611     0.252
6     2.117    -0.642    -0.100
6     1.397    -1.924     0.318
6     0.085    -2.038    -0.401
6    -0.880    -0.856    -0.191
6    -0.116     0.470    -0.449
6    -1.061     1.625    -0.223
6    -2.409     1.456    -0.920
6    -3.009     0.072    -0.697
6    -2.023    -0.948    -1.196
6    -2.948    -0.183     0.799
8    -3.788     0.116     1.585
6    -1.659    -0.862     1.120
6    -4.417    -0.018    -1.280
6     1.163     0.830     1.762
C[C@H]1CCC[C@@]2([C@@H]1CC[C@]13[C@H]2CC[C@@](C3)(C(=N)C1)C)C
6     4.319    -1.768    -0.435
6     3.595    -0.581     0.213
6     4.184     0.709    -0.372
6     3.434     1.963     0.025
6     1.955     1.862    -0.311
6     1.265     0.616     0.269
6     2.077    -0.640    -0.130
6     1.357    -1.919     0.281
6     0.028    -2.022    -0.446
6    -0.890    -0.838    -0.220
6    -0.136     0.497    -0.425
6    -1.079     1.671    -0.141
6    -2.440     1.523    -0.826
6    -3.055     0.127    -0.643
6    -2.064    -0.885    -1.210
6    -2.989    -0.236     0.826
7    -3.978    -0.044     1.594
6    -1.651    -0.862     1.130
6    -4.456     0.058    -1.231
6     1.185     0.778     1.786
C[C@H]1CCCC(=O)N(C)/C=C\CC[C@@H](C(=O)OCC1)C
6    -1.225    -3.549    -0.728
6    -1.284    -2.757     0.586
6    -0.127    -1.759     0.708
6     1.228    -2.434     0.913
6     2.370    -1.439     1.068
6     2.695    -0.737    -0.226
8     2.720    -1.350    -1.301
7     3.001     0.585    -0.179
6     3.371     1.257    -1.418
6     2.832     1.401     1.004
6     1.787     2.199     1.134
6     0.655     2.308     0.164
6    -0.703     2.410     0.839
6    -1.857     2.397    -0.179
6    -2.065     0.990    -0.706
8    -1.695     0.612    -1.793
8    -2.686     0.207     0.189
6    -3.140    -1.127    -0.239
6    -2.672    -2.135     0.794
6    -3.151     3.002     0.365
CN1CC[C@@]23[C@@H]4[C@H]1Cc1c3c(O[C@H]2[C@H](C=C4)O)ccc1
6     4.294    -0.771     0.072
7     2.867    -1.047     0.294
6     2.391    -0.403     1.530
6     0.957    -0.811     1.824
6     0.044    -0.634     0.601
6     0.648    -1.322    -0.640
6     2.028    -0.677    -0.872
6     1.945     0.856    -1.172
6     0.785     1.569    -0.508
6    -0.101     0.815     0.235
6    -1.348     1.258     0.589
8    -2.152     0.262     1.083
6    -1.418    -1.004     0.912
6    -2.052    -1.845    -0.207
6    -1.606    -1.384    -1.569
6    -0.317    -1.169    -1.789
8    -3.468    -1.853    -0.119
6    -1.731     2.565     0.357
6    -0.799     3.399    -0.268
6     0.425     2.896    -0.720
CN1CC(=O)N2[C@@H](C1=O)Cc1c(C2)[nH]c2c1cccc2
6     4.876    -1.581    -0.013
7     3.655    -0.788    -0.124
6     3.806     0.619    -0.451
6     2.649     1.488    -0.020
8     2.849     2.694     0.167
7     1.451     0.909     0.108
6     1.227    -0.511    -0.301
6     2.461    -1.377    -0.119
8     2.305    -2.605     0.015
6     0.052    -1.127     0.457
6    -1.134    -0.237     0.271
6    -0.975     1.099     0.118
6     0.307     1.838     0.341
7    -2.178     1.713    -0.124
6    -3.163     0.738    -0.129
6    -2.541    -0.507     0.127
6    -3.329    -1.667     0.199
6    -4.691    -1.557     0.024
6    -5.288    -0.317    -0.247
6    -4.536     0.841    -0.335
CC1(C)c2ccccc2N[C@]21C=Cc1c(O2)cccc1
6     1.581     2.503    -0.670
6     1.075     1.043    -0.772
6     0.405     0.846    -2.125
6     2.232     0.122    -0.465
6     3.286    -0.271    -1.245
6     4.263    -1.076    -0.696
6     4.178    -1.469     0.612
6     3.120    -1.079     1.445
6     2.152    -0.268     0.864
7     1.019     0.304     1.463
6     0.133     0.715     0.404
6    -0.799     1.806     0.835
6    -2.120     1.714     0.786
6    -2.759     0.504     0.316
6    -1.950    -0.576    -0.036
8    -0.610    -0.513     0.018
6    -2.500    -1.781    -0.455
6    -3.865    -1.916    -0.546
6    -4.667    -0.844    -0.208
6    -4.140     0.354     0.227
C=C1C(=O)O[C@H]2[C@H]1C[C@]1(O)O[C@@H](C[C@H]1C)C[C@](C2)(C)O
6    -2.443     2.005     1.701
6    -2.137     1.165     0.717
6    -3.176     0.548    -0.123
8    -4.344     0.822    -0.209
8    -2.618    -0.451    -0.842
6    -1.183    -0.618    -0.516
6    -0.808     0.649     0.282
6    -0.027     1.645    -0.603
6     1.475     1.346    -0.568
8     2.020     2.134    -1.591
8     1.562    -0.039    -0.919
6     2.342    -0.794     0.033
6     3.137     0.274     0.789
6     2.188     1.475     0.790
6     2.880     2.798     1.049
6     1.475    -1.656     0.949
6     0.406    -2.542     0.294
6    -1.006    -1.921     0.268
6     0.318    -3.862     1.078
8     0.794    -2.849    -1.049
Brc1ccc2c(c1)c1ccccc1c1c2ccc(c1)Br
35    -5.402    -0.716     0.012
6    -3.504    -0.709    -0.001
6    -2.828    -1.938     0.097
6    -1.479    -1.905     0.095
6    -0.729    -0.688     0.003
6    -1.412     0.526    -0.114
6    -2.836     0.493    -0.096
6    -0.682     1.795    -0.174
6    -1.243     3.039    -0.593
6    -0.554     4.223    -0.430
6     0.644     4.198     0.311
6     1.268     3.011     0.674
6     0.673     1.792     0.278
6     1.415     0.517     0.204
6     0.732    -0.699     0.062
6     1.462    -1.895    -0.036
6     2.825    -1.917    -0.055
6     3.500    -0.703     0.023
6     2.819     0.487     0.139
35     5.392    -0.731    -0.070
Brc1c(Br)c(c2n1[B-](F)(F)n1c([CH+]2)c(c(c1Br)Br)Br)Br
35     3.040     2.707     0.084
6     2.532     0.930     0.069
6     3.384    -0.177    -0.001
35     5.235    -0.101    -0.053
6     2.561    -1.292    -0.021
6     1.234    -0.852     0.072
7     1.249     0.546     0.105
5    -0.007     1.491     0.134
9    -0.020     2.208     1.310
9     0.036     2.339    -0.958
7    -1.233     0.566     0.046
6    -1.212    -0.837     0.102
6     0.023    -1.529     0.097
6    -2.545    -1.282     0.080
6    -3.359    -0.171    -0.015
6    -2.522     0.938    -0.021
35    -3.066     2.718    -0.123
35    -5.211    -0.133    -0.114
35    -3.233    -2.998     0.158
35     3.215    -3.028    -0.135
c1ccc2c(c1)[nH]c1c2CC[N@@]2[C@@H]3[C@H]1C[C@H](C2)CC3
6    -4.661    -0.570     0.241
6    -4.434     0.804     0.388
6    -3.164     1.336     0.256
6    -2.109     0.457    -0.045
6    -2.354    -0.918    -0.198
6    -3.637    -1.445    -0.042
7    -1.138    -1.520    -0.435
6    -0.130    -0.560    -0.426
6    -0.702     0.667    -0.195
6    -0.076     2.019     0.014
6     1.336     2.222    -0.526
7     2.322     1.202    -0.208
6     2.278    -0.005    -1.040
6     1.285    -1.050    -0.516
6     1.822    -1.530     0.868
6     2.917    -0.574     1.341
6     2.424     0.859     1.219
6     4.132    -0.722     0.442
6     3.694    -0.619    -1.031
c1ccc2c(c1)[C@@H]1[NH+]=C3[C@@]2(SC=C3)c2c1cccc2
6     3.435     1.561    -0.431
6     3.267     0.550    -1.361
6     2.163    -0.299    -1.287
6     1.230    -0.092    -0.293
6     1.392     0.934     0.639
6     2.500     1.756     0.581
6     0.191     1.092     1.561
7    -0.041    -0.244     2.223
6    -0.213    -1.194     1.343
6    -0.118    -0.788    -0.123
16    -0.388    -2.293    -1.083
6    -0.637    -3.250     0.361
6    -0.501    -2.566     1.528
6    -1.173     0.315    -0.295
6    -0.979     1.341     0.617
6    -1.736     2.493     0.548
6    -2.696     2.594    -0.457
6    -2.899     1.561    -1.353
6    -2.142     0.399    -1.278
c1cc2n3c1[CH+]c1ccc4n1[BH-]3n1c([CH+]2)ccc1[CH+]4
6     1.938    -2.798     0.422
6     0.676    -3.329     0.444
6    -0.232    -2.333    -0.055
7     0.543    -1.268    -0.412
6     1.849    -1.457    -0.080
6     2.733    -0.339    -0.030
6     2.156     0.962    -0.041
6     2.561     2.259     0.420
6     1.461     3.083     0.413
6     0.339     2.323    -0.049
7     0.832     1.090    -0.360
5    -0.015     0.011    -0.979
7    -1.345     0.162    -0.315
6    -2.182    -0.876    -0.020
6    -1.643    -2.187     0.016
6    -3.432    -0.275     0.362
6    -3.267     1.080     0.365
6    -1.906     1.373    -0.029
6    -1.071     2.523     0.007
c1cc2ccc3c4c2c(c1)c1O[BH2-]Oc1c4ccc3
6     0.931     3.496     0.013
6     2.073     2.730     0.007
6     1.998     1.328     0.003
6     3.189     0.517    -0.022
6     3.116    -0.826    -0.026
6     1.861    -1.510    -0.005
6     0.667    -0.737     0.031
6     0.735     0.685     0.020
6    -0.471     1.481     0.014
6    -0.345     2.905     0.019
6    -1.689     0.763    -0.014
8    -2.932     1.311    -0.073
5    -3.908     0.150    -0.015
8    -3.008    -1.057     0.025
6    -1.745    -0.604     0.023
6    -0.587    -1.425     0.045
6    -0.629    -2.820     0.024
6     0.549    -3.551    -0.017
6     1.776    -2.906    -0.037
c1cc2c(s1)c1sc3c(c1cc2)ccc1c3scc1
6    -5.004    -0.899     0.014
6    -4.881     0.455     0.001
6    -3.503     0.899    -0.006
6    -2.632    -0.206    -0.009
16    -3.478    -1.722    -0.001
6    -1.236     0.003    -0.000
16     0.003    -1.227     0.018
6     1.241     0.011     0.009
6     0.734     1.319     0.003
6    -0.733     1.319    -0.009
6    -1.629     2.420    -0.014
6    -2.999     2.241    -0.007
6     1.628     2.422    -0.008
6     3.000     2.239     0.001
6     3.508     0.900     0.014
6     2.627    -0.201     0.005
16     3.473    -1.722    -0.027
6     5.007    -0.904     0.005
6     4.878     0.454     0.028
c1cc2Cc3c4c2c(c1)c1ccccc1c4ccc3
6     1.295     3.405    -0.000
6     2.423     2.547     0.017
6     2.235     1.188     0.006
6     3.190    -0.020    -0.012
6     2.223    -1.208     0.005
6     0.922    -0.710    -0.001
6     0.923     0.705    -0.002
6    -0.224     1.467    -0.006
6    -0.013     2.868    -0.013
6    -1.495     0.727    -0.005
6    -2.730     1.399     0.003
6    -3.933     0.726     0.005
6    -3.926    -0.698     0.007
6    -2.737    -1.382    -0.004
6    -1.501    -0.708    -0.000
6    -0.245    -1.461    -0.002
6    -0.049    -2.852    -0.004
6     1.247    -3.411     0.005
6     2.395    -2.582     0.000
c1cc2-c3ccccc3C3c2c(-c2ccccc32)c1
6    -0.039     3.353    -0.303
6    -1.204     2.734    -0.191
6    -1.203     1.408     0.239
6    -2.121     0.244     0.097
6    -3.372     0.176    -0.357
6    -3.950    -1.026    -0.572
6    -3.279    -2.217    -0.312
6    -1.958    -2.184     0.158
6    -1.397    -0.959     0.340
6    -0.019    -0.576     0.906
6     0.002     0.882     0.602
6     1.247     1.382     0.250
6     2.100     0.232     0.105
6     3.424     0.162    -0.308
6     3.963    -1.042    -0.554
6     3.268    -2.209    -0.348
6     1.948    -2.165     0.101
6     1.364    -0.933     0.334
6     1.226     2.736    -0.188
Oc1ccc2c(c1)c1c([nH]2)ccc2c1C(=O)NC2=O
8    -3.972     2.309    -0.007
6    -3.397     1.105    -0.004
6    -4.200    -0.053    -0.015
6    -3.612    -1.388    -0.004
6    -2.154    -1.419    -0.011
6    -1.406    -0.162     0.012
6    -2.013     1.073    -0.015
6    -0.067    -0.537    -0.028
6     0.012    -1.906    -0.016
7    -1.209    -2.454     0.023
6     1.232    -2.613     0.009
6     2.507    -2.034     0.036
6     2.540    -0.558     0.011
6     1.252     0.166     0.022
6     1.616     1.590    -0.024
8     0.789     2.549     0.062
7     2.970     1.808     0.000
6     3.521     0.564    -0.030
8     4.772     0.341    -0.033
Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2)C
8     5.472     0.047     0.424
6     4.129    -0.129     0.157
6     3.583    -1.341    -0.118
6     2.237    -1.442    -0.373
6     1.382    -0.347    -0.327
6     1.959     0.903    -0.042
6     3.319     0.974     0.188
6     1.128     2.161     0.078
6    -0.297     2.006    -0.442
6    -0.901     0.694     0.037
6    -0.110    -0.489    -0.574
6    -0.701    -1.826    -0.131
6    -2.207    -1.936    -0.418
6    -2.970    -0.777     0.217
6    -2.358     0.529    -0.305
6    -3.394     1.596     0.100
6    -4.737     0.867    -0.061
6    -4.399    -0.615    -0.293
6    -2.954    -0.892     1.742
Oc1cc2OC(C)(C)C=Cc2c2c1C=CC(O2)(C)C
8    -1.079     3.430     0.040
6    -0.502     2.218    -0.017
6     0.926     2.098    -0.053
6     1.438     0.775    -0.153
8     2.782     0.624    -0.295
6     3.366    -0.652     0.147
6     3.385    -0.659     1.664
6     4.782    -0.629    -0.420
6     2.541    -1.778    -0.388
6     1.227    -1.639    -0.496
6     0.625    -0.353    -0.202
6    -0.762    -0.160    -0.099
6    -1.332     1.111     0.002
6    -2.792     1.206     0.039
6    -3.524     0.112     0.060
6    -2.960    -1.280     0.071
8    -1.511    -1.276    -0.150
6    -3.155    -1.940     1.419
6    -3.520    -2.130    -1.034
O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1cccc2
8     4.690     1.135     0.007
6     3.668     0.245    -0.421
6     3.925    -1.233    -0.122
6     2.524    -1.893     0.023
6     1.554    -0.758    -0.337
6     2.271     0.507     0.154
6     2.351     0.604     1.685
6     1.557     1.728    -0.417
6     0.062     1.718    -0.079
6    -0.625     0.404    -0.502
6     0.094    -0.822     0.081
6    -0.620    -2.082    -0.379
6    -2.034    -2.134     0.154
6    -2.772    -0.822     0.072
6    -2.117     0.380    -0.212
6    -2.864     1.553    -0.249
6    -4.220     1.553    -0.015
6    -4.844     0.357     0.256
6    -4.156    -0.817     0.298
O[C@@H]1[C@@H]2O[C@H](C)[C@H](O[C@H]2C[C@@H]2[C@@H]1O[C@@H](C)[C@@H](O2)C)C
8     0.010    -1.789     1.140
6    -0.001    -1.381    -0.218
6     1.210    -0.543    -0.472
8     2.396    -1.263    -0.150
6     3.590    -0.537    -0.428
6     4.734    -1.451    -0.007
6     3.605     0.822     0.283
8     2.362     1.515     0.029
6     1.223     0.724     0.350
6    -0.017     1.570     0.092
6    -1.224     0.735     0.313
6    -1.215    -0.523    -0.532
8    -2.400    -1.266    -0.254
6    -3.596    -0.540    -0.450
6    -4.722    -1.464     0.002
6    -3.582     0.817     0.302
8    -2.377     1.518     0.010
6    -4.709     1.741    -0.081
6     4.714     1.742    -0.187
O=c1c2ccccc2cc2n1ccc1c2cccc1
8    -1.483     2.432     0.848
6    -1.253     1.337     0.376
6    -2.250     0.280     0.191
6    -3.596     0.605     0.403
6    -4.581    -0.331     0.170
6    -4.235    -1.588    -0.306
6    -2.922    -1.929    -0.514
6    -1.892    -1.000    -0.255
6    -0.483    -1.334    -0.373
6     0.440    -0.350    -0.221
7     0.030     1.010    -0.131
6     0.878     2.038    -0.650
6     2.186     1.782    -0.846
6     2.756     0.529    -0.365
6     1.896    -0.531    -0.031
6     2.432    -1.679     0.560
6     3.788    -1.809     0.749
6     4.643    -0.793     0.339
6     4.133     0.357    -0.205
O=c1c2=CCCNn2c2=NCc3c(Cn12)cccc3
8     1.229     2.772     0.278
6     1.225     1.552     0.263
6     2.334     0.632    -0.057
6     3.566     0.869    -0.503
6     4.451    -0.293    -0.804
6     3.558    -1.508    -1.127
7     2.559    -1.817    -0.098
7     1.818    -0.634     0.149
6     0.492    -0.616     0.557
7    -0.170    -1.653     0.848
6    -1.546    -1.503     1.355
6    -2.465    -0.749     0.420
6    -2.265     0.622     0.229
6    -1.147     1.303     0.974
7     0.158     0.753     0.570
6    -3.077     1.319    -0.638
6    -4.090     0.665    -1.341
6    -4.285    -0.685    -1.138
6    -3.479    -1.392    -0.273
O=S1(=O)N[C@@]2(c3c1cccc3)CCc1c2cccc1
8     2.926     1.723     0.896
16     1.849     1.262     0.077
8     1.729     1.902    -1.199
7     0.474     1.277     0.930
6    -0.371     0.085     0.842
6     0.555    -0.958     0.219
6     1.793    -0.465    -0.151
6     2.777    -1.240    -0.751
6     2.474    -2.568    -0.975
6     1.244    -3.090    -0.612
6     0.270    -2.297    -0.016
6    -0.952    -0.338     2.245
6    -2.379    -0.854     1.972
6    -2.740    -0.273     0.626
6    -1.631     0.289     0.022
6    -1.725     0.928    -1.206
6    -2.960     0.970    -1.827
6    -4.071     0.373    -1.252
6    -3.974    -0.249    -0.023
O=C1c2ccccc2[C@]2(N1CCc1c2cccc1)O
8     1.630    -2.651     0.725
6     1.305    -1.576     0.222
6     1.977    -0.278     0.347
6     3.195     0.001     0.921
6     3.695     1.280     0.812
6     2.988     2.243     0.110
6     1.742     1.954    -0.483
6     1.229     0.682    -0.326
6    -0.053     0.032    -0.865
7     0.234    -1.389    -0.581
6    -0.841    -2.357    -0.709
6    -1.914    -2.025     0.300
6    -2.224    -0.547     0.326
6    -1.351     0.421    -0.159
6    -1.702     1.773    -0.079
6    -2.898     2.170     0.471
6    -3.794     1.189     0.941
6    -3.447    -0.134     0.863
8    -0.264     0.245    -2.238
O=C1c2ccccc2[C@@]2(N1CCc1c2cccc1)O
8     1.788     2.644     0.645
6     1.369     1.564     0.214
6     2.001     0.233     0.349
6     3.210    -0.101     0.932
6     3.612    -1.413     0.837
6     2.871    -2.339     0.150
6     1.655    -2.007    -0.428
6     1.205    -0.696    -0.302
6    -0.049    -0.008    -0.859
7     0.234     1.392    -0.507
6    -0.826     2.354    -0.648
6    -1.898     2.032     0.365
6    -2.201     0.553     0.395
6    -1.390    -0.391    -0.225
6    -1.853    -1.720    -0.305
6    -3.039    -2.093     0.278
6    -3.787    -1.162     0.969
6    -3.385     0.138     1.028
8    -0.114    -0.069    -2.265
O=C1c2ccccc2C(=O)c2c1ccc1c2[nH]cn1
8    -1.440     2.772    -0.055
6    -1.109     1.599     0.001
6    -2.140     0.528     0.024
6    -3.474     0.874     0.024
6    -4.445    -0.102     0.007
6    -4.093    -1.431    -0.031
6    -2.778    -1.796    -0.031
6    -1.785    -0.829     0.015
6    -0.357    -1.227     0.024
8    -0.015    -2.405     0.024
6     0.659    -0.157     0.025
6     0.316     1.203     0.019
6     1.305     2.189     0.003
6     2.641     1.883     0.015
6     3.007     0.539     0.022
6     2.020    -0.458     0.007
7     2.708    -1.640    -0.041
6     4.042    -1.342    -0.036
7     4.262    -0.043     0.002
O=C1OP2(c3c1cccc3)OC(=O)c1c2cccc1
8     2.797     2.536     0.338
6     2.077     1.561     0.432
8     0.899     1.594     1.041
15     0.006     0.053     1.089
6     1.336    -0.693     0.125
6     2.364     0.214    -0.111
6     3.479    -0.133    -0.852
6     3.545    -1.399    -1.390
6     2.515    -2.304    -1.185
6     1.412    -1.972    -0.414
8    -0.884    -1.487     1.188
6    -2.022    -1.558     0.481
8    -2.672    -2.569     0.430
6    -2.313    -0.257    -0.151
6    -1.367     0.717     0.118
6    -1.530     1.998    -0.387
6    -2.659     2.275    -1.146
6    -3.600     1.305    -1.402
6    -3.439     0.011    -0.921
O=C1OC(C)(C)OC(=O)C21CCC1(CC2)OCCO1
8    -1.057    -2.468    -0.031
6    -1.441    -1.332    -0.037
8    -2.742    -1.150    -0.026
6    -3.401     0.141     0.033
6    -4.280     0.224    -1.164
6    -4.129     0.169     1.306
8    -2.517     1.244    -0.006
6    -1.182     1.165     0.024
8    -0.626     2.216     0.043
6    -0.489    -0.165    -0.012
6     0.398    -0.260    -1.328
6     1.589     0.528    -1.300
6     2.543     0.324    -0.070
6     1.611     0.470     1.229
6     0.405    -0.313     1.261
8     3.501     1.088    -0.070
6     4.637     0.332     0.115
6     4.388    -1.044     0.178
8     2.954    -1.110    -0.086
O=C1Nc2c(/C/1=C/C#Cc1ccccc1)cccc2
8     0.328     1.912     0.137
6     1.333     1.262     0.075
7     2.656     1.789     0.006
6     3.586     0.711    -0.042
6     2.902    -0.498     0.043
6     1.477    -0.215     0.104
6     0.422    -1.055     0.150
6    -0.929    -0.658     0.113
6    -2.118    -0.496     0.059
6    -3.518    -0.290     0.002
6    -4.391    -1.382    -0.001
6    -5.744    -1.188    -0.053
6    -6.256     0.076    -0.113
6    -5.423     1.161    -0.104
6    -4.065     0.989    -0.060
6     3.604    -1.692     0.035
6     4.980    -1.652    -0.064
6     5.643    -0.457    -0.170
6     4.960     0.750    -0.162
O=C1NC(=O)c2c1cc1SC(=C3SC=CS3)Sc1c2
8     5.032    -2.273     0.022
6     4.579    -1.155    -0.013
7     5.367     0.009    -0.046
6     4.566     1.174    -0.017
8     5.006     2.308     0.002
6     3.170     0.687    -0.025
6     3.178    -0.689    -0.023
6     2.014    -1.431    -0.009
6     0.831    -0.721     0.005
16    -0.738    -1.512     0.047
6    -1.688    -0.017     0.004
6    -3.002    -0.008    -0.034
16    -3.991    -1.471    -0.040
6    -5.510    -0.630     0.014
6    -5.494     0.712     0.039
16    -3.927     1.485    -0.039
16    -0.742     1.463     0.055
6     0.814     0.695     0.022
6     2.003     1.417    -0.004
O=C1C[C@H]2[C@H](O1)[C@H]1O[C@]1(C)CC[C@@H]1[C@]([C@@H](C2)O)(C)O1
8    -4.456     0.734     0.686
6    -3.368     0.589     0.186
6    -2.423     1.654    -0.323
6    -1.076     0.940    -0.295
6    -1.478    -0.531    -0.506
8    -2.834    -0.629     0.034
6    -0.636    -1.450     0.295
8    -0.718    -2.867     0.063
6     0.541    -2.186    -0.195
6     0.956    -2.225    -1.639
6     1.607    -2.449     0.829
6     2.647    -1.326     0.944
6     2.061     0.057     0.886
6     2.270     1.019    -0.217
6     1.237     2.084    -0.557
6     0.008     1.464    -1.255
8     0.881     2.812     0.599
6     3.184     0.739    -1.377
8     2.977     1.165     1.038
O=C1CC[N@]2N1CC1(C2)C(=O)c2c(C1=O)cccc2
8     3.808    -1.410    -1.032
6     3.478    -0.500    -0.300
6     4.098    -0.060     1.002
6     3.304     1.179     1.387
7     2.056     1.153     0.575
7     2.435     0.350    -0.572
6     1.212    -0.125    -1.230
6     0.111     0.069    -0.139
6     0.966     0.342     1.144
6    -0.926     1.173    -0.399
8    -0.689     2.298    -0.766
6    -2.266     0.609    -0.146
6    -2.174    -0.747     0.161
6    -0.768    -1.174     0.072
8    -0.347    -2.306     0.129
6    -3.311    -1.494     0.444
6    -4.532    -0.860     0.386
6    -4.622     0.482     0.050
6    -3.501     1.239    -0.213
O=C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1cccc2
8     4.521    -1.094     0.505
6     3.700    -0.254     0.189
6     3.911     1.240     0.259
6     2.557     1.880    -0.046
6     1.577     0.732     0.265
6     2.281    -0.537    -0.293
6     2.366    -0.578    -1.822
6     1.595    -1.762     0.250
6     0.093    -1.746    -0.099
6    -0.590    -0.456     0.380
6     0.122     0.812    -0.152
6    -0.586     2.051     0.380
6    -1.990     2.137    -0.180
6    -2.761     0.823    -0.051
6    -2.102    -0.399     0.134
6    -2.889    -1.542     0.195
6    -4.275    -1.516     0.110
6    -4.900    -0.295    -0.035
6    -4.133     0.866    -0.157
O=C1C=C[C@H]2[C@]3(C1)CCN([C@H]2Cc1c3cccc1)C
8     3.827    -0.566     0.118
6     2.676    -0.947     0.011
6     2.146    -1.438    -1.312
6     0.849    -1.702    -1.445
6    -0.122    -1.562    -0.323
6     0.298    -0.580     0.772
6     1.718    -1.045     1.147
6    -0.680    -0.776     1.946
6    -2.110    -0.552     1.485
7    -2.457    -1.370     0.319
6    -1.523    -1.209    -0.800
6    -1.450     0.123    -1.522
6    -0.680     1.188    -0.736
6     0.176     0.860     0.289
6     0.785     1.882     1.001
6     0.615     3.243     0.607
6    -0.226     3.540    -0.453
6    -0.858     2.522    -1.102
6    -3.847    -1.195    -0.093
O=C1C=C2OC(C)(C)CC[C@@]32C(=O)[C@H]1C(C)(C)CC3
8    -2.132     2.563    -0.557
6    -1.396     1.595    -0.445
6     0.012     1.757    -0.094
6     0.812     0.694     0.142
8     2.034     0.937     0.626
6     3.208     0.121     0.169
6     3.746    -0.570     1.404
6     4.160     1.171    -0.322
6     2.738    -0.824    -0.919
6     1.548    -1.643    -0.428
6     0.353    -0.755    -0.018
6    -0.749    -0.739    -1.059
8    -0.721    -1.416    -2.071
6    -1.936     0.164    -0.734
6    -2.612    -0.442     0.599
6    -3.122    -1.876     0.265
6    -3.809     0.398     1.039
6    -1.579    -0.551     1.756
6    -0.285    -1.276     1.310
O1CCOCCOc2c(OCCOCC1)cccc2
8     3.550     0.261    -0.232
6     2.349     0.900     0.182
6     2.426     2.306    -0.215
8     1.268     2.972    -0.488
6     0.356     3.217     0.538
6    -1.020     2.694     0.257
8    -0.955     1.275     0.404
6    -2.054     0.534     0.101
6    -1.859    -0.856     0.206
8    -0.597    -1.235     0.551
6    -0.276    -2.632     0.435
6     1.193    -2.749     0.546
8     1.771    -2.196    -0.621
6     3.175    -2.074    -0.578
6     3.685    -1.039     0.335
6    -2.906    -1.705    -0.056
6    -4.143    -1.206    -0.423
6    -4.359     0.158    -0.540
6    -3.275     1.016    -0.272
O1CCOCCO[P@@H]2=N[PH2]=N[P@@H](=N2)OCCOCC1
8    -3.928    -0.136     0.273
6    -3.897    -1.244     1.113
6    -3.254    -2.383     0.422
8    -1.936    -2.030     0.073
6    -1.232    -3.083    -0.556
6    -0.014    -2.529    -1.183
8     0.943    -2.200    -0.149
15     2.171    -1.275    -0.483
7     2.989    -1.118     0.852
15     3.494     0.321     1.343
7     2.774     1.607     0.718
15     1.863     1.492    -0.561
7     1.739     0.056    -1.224
8     0.436     2.079    -0.196
6    -0.545     2.149    -1.266
6    -1.819     1.596    -0.893
8    -2.485     2.458     0.030
6    -3.882     2.201     0.163
6    -4.232     1.043     0.985
NC1=NC2(CO1)c1ccccc1Oc1c2cccc1
7    -0.378    -3.960    -1.038
6    -0.237    -2.842    -0.344
7    -0.183    -1.628    -0.887
6    -0.055    -0.619     0.190
6    -0.122    -1.457     1.469
8    -0.127    -2.841     1.013
6     1.286     0.153     0.081
6     2.495    -0.537     0.066
6     3.712     0.140    -0.054
6     3.718     1.524    -0.148
6     2.509     2.218    -0.145
6     1.305     1.544    -0.034
8     0.178     2.299    -0.031
6    -1.041     1.690    -0.023
6    -1.251     0.318     0.084
6    -2.553    -0.188     0.075
6    -3.646     0.697    -0.023
6    -3.411     2.055    -0.131
6    -2.124     2.541    -0.128
N1C[C@@H]2[C@H](C1)[C@@H]1c3c([C@H]2c2c1cccc2)cccc3
7     2.246    -2.824     0.007
6     1.793    -2.023     1.164
6     0.357    -1.634     0.799
6     0.338    -1.648    -0.767
6     1.765    -2.055    -1.152
6    -0.120    -0.259    -1.298
6     0.791     0.793    -0.704
6     0.784     0.811     0.698
6    -0.123    -0.236     1.309
6    -1.496    -0.033     0.702
6    -1.492    -0.037    -0.699
6    -2.684     0.142    -1.405
6    -3.869     0.326    -0.698
6    -3.869     0.342     0.689
6    -2.680     0.160     1.395
6     1.563     1.726     1.395
6     2.356     2.630     0.685
6     2.374     2.602    -0.707
6     1.593     1.686    -1.414
N#Cc1cnc2-c3[nH]c4c(c3CCc2c1)cccc4
7    -6.195    -0.448     0.281
6    -5.063    -0.322     0.147
6    -3.627    -0.212     0.040
6    -2.856    -1.385    -0.025
7    -1.543    -1.390    -0.084
6    -0.925    -0.193    -0.130
6     0.503    -0.185    -0.139
7     1.295    -1.310    -0.177
6     2.600    -0.921    -0.065
6     2.640     0.499     0.045
6     1.285     0.938    -0.006
6     0.647     2.263     0.223
6    -0.766     2.316    -0.352
6    -1.582     1.055    -0.153
6    -2.984     1.040    -0.064
6     3.876     1.132     0.161
6     5.034     0.369     0.201
6     4.966    -1.028     0.116
6     3.764    -1.695    -0.022
N#Cc1c(N)c(C#N)cc2c1-c1ccccc1CC2
7    -0.010     3.408    -0.284
6    -0.232     2.291    -0.100
6    -0.669     0.936     0.084
6    -2.078     0.769    -0.015
7    -2.903     1.830    -0.203
6    -2.576    -0.539     0.066
6    -3.992    -0.743    -0.034
7    -5.128    -0.880    -0.117
6    -1.721    -1.647     0.224
6    -0.350    -1.457     0.300
6     0.198    -0.156     0.220
6     1.678    -0.020     0.179
6     2.360     1.139     0.566
6     3.729     1.252     0.394
6     4.456     0.203    -0.142
6     3.806    -0.979    -0.461
6     2.429    -1.108    -0.312
6     1.728    -2.400    -0.633
6     0.611    -2.621     0.369
N#CC1(C#N)[C@@H]2C[C@H](C1(C#N)C#N)c1c2cccc1
7     3.375     1.537     0.652
6     2.328     1.223     0.326
6     0.948     0.796    -0.012
6     0.542     1.496    -1.219
7     0.201     2.102    -2.143
6    -0.016     1.076     1.202
6     0.399    -0.082     2.150
6    -0.024    -1.156     1.120
6     0.857    -0.795    -0.138
6     2.145    -1.437    -0.026
7     3.132    -2.009     0.127
6     0.232    -1.230    -1.363
7    -0.308    -1.579    -2.288
6    -1.396    -0.709     0.763
6    -1.368     0.662     0.780
6    -2.439     1.411     0.361
6    -3.550     0.737    -0.032
6    -3.614    -0.649    -0.019
6    -2.508    -1.402     0.368
Fc1c(C#Cc2ccncc2)c(F)c(c(c1F)F)F
9    -0.626    -2.309    -0.030
6    -1.316    -1.159    -0.002
6    -0.627     0.055    -0.012
6     0.797     0.092    -0.002
6     1.991     0.081     0.012
6     3.426     0.040     0.019
6     4.176     1.218     0.050
6     5.565     1.123     0.048
7     6.221    -0.048    -0.011
6     5.492    -1.164    -0.036
6     4.102    -1.180    -0.012
6    -1.400     1.217    -0.026
9    -0.799     2.407    -0.046
6    -2.779     1.169    -0.014
6    -3.424    -0.050     0.006
6    -2.694    -1.218     0.013
9    -3.318    -2.403     0.023
9    -4.759    -0.097     0.022
9    -3.498     2.296     0.012
F[B-]1(F)Nc2ccccc2-c2[n+]1c1ccccc1o2
9     0.474     2.647    -0.837
5    -0.157     1.816     0.058
9     0.068     2.284     1.340
7    -1.634     1.643    -0.246
6    -2.326     0.458    -0.160
6    -3.729     0.392    -0.211
6    -4.369    -0.815    -0.096
6    -3.669    -2.006     0.054
6    -2.325    -1.981     0.091
6    -1.625    -0.762     0.001
6    -0.219    -0.701     0.021
7     0.499     0.405    -0.047
6     1.845     0.025    -0.069
6     3.019     0.744    -0.191
6     4.188     0.015    -0.167
6     4.183    -1.354    -0.023
6     3.023    -2.087     0.079
6     1.870    -1.340     0.040
8     0.557    -1.809     0.093
ClP1(=NP2(=NP(=N1)(Cl)Cl)NCc1c(O2)cccc1)Cl
17    -1.436    -2.836    -1.539
15    -1.009    -1.510    -0.101
7     0.418    -0.925    -0.333
15     0.685     0.632    -0.437
7    -0.545     1.581    -0.134
15    -1.985     1.023     0.113
7    -2.231    -0.530     0.072
17    -3.295     1.928    -1.086
17    -2.633     1.682     1.891
7     1.470     1.027    -1.825
6     2.950     1.211    -1.898
6     3.670     0.693    -0.715
6     3.083     0.610     0.527
8     1.749     1.034     0.654
6     3.739     0.164     1.644
6     5.063    -0.214     1.513
6     5.699    -0.133     0.287
6     5.004     0.300    -0.812
17    -0.952    -2.715     1.502
Cc1nc2sc3c(c2c2c1c(=O)[nH]cn2)CCCC3
6     3.116    -2.458     0.017
6     1.912    -1.554    -0.010
7     0.740    -2.169    -0.010
6    -0.346    -1.387    -0.002
16    -1.958    -2.056     0.008
6    -2.660    -0.460    -0.007
6    -1.734     0.526    -0.003
6    -0.395     0.006     0.010
6     0.865     0.649     0.037
6     2.021    -0.128     0.001
6     3.308     0.544    -0.036
8     4.408     0.034    -0.113
7     3.239     1.959     0.036
6     2.025     2.588     0.119
7     0.879     2.029     0.115
6    -2.151     1.976    -0.046
6    -3.612     2.115    -0.416
6    -4.509     1.168     0.300
6    -4.149    -0.264     0.001
Cc1ccc2c(c1)Cc1cc(C)ccc1OP(=O)O2
6    -3.481    -3.423    -0.342
6    -2.977    -2.002    -0.132
6    -3.688    -0.921    -0.614
6    -3.260     0.397    -0.518
6    -2.017     0.574     0.108
6    -1.282    -0.469     0.650
6    -1.789    -1.753     0.524
6     0.029    -0.271     1.363
6     1.258    -0.446     0.493
6     2.207    -1.395     0.833
6     3.359    -1.580     0.099
6     4.387    -2.599     0.489
6     3.538    -0.784    -1.020
6     2.636     0.190    -1.435
6     1.506     0.332    -0.638
8     0.545     1.290    -1.027
15    -0.049     2.411    -0.100
8     0.740     2.779     1.078
8    -1.510     1.886     0.250
Cc1ccc2c(c1)CN1CN2Cc2c1ccc(c2)C
6     4.452     2.139     0.699
6     3.418     1.188     0.218
6     3.224     0.927    -1.124
6     2.269     0.048    -1.547
6     1.450    -0.598    -0.641
6     1.617    -0.335     0.708
6     2.598     0.542     1.102
6     0.674    -0.962     1.713
7    -0.489    -1.562     1.075
6    -0.012    -2.363    -0.041
7     0.493    -1.523    -1.121
6    -0.631    -0.841    -1.756
6    -1.579    -0.291    -0.718
6    -1.432    -0.604     0.624
6    -2.274    -0.003     1.553
6    -3.249     0.868     1.149
6    -3.433     1.176    -0.181
6    -2.579     0.588    -1.084
6    -4.517     2.118    -0.619
Cc1cc(c2n1[B-](F)(F)n1c([C+]2C)c(cc1C)C)C
6     2.899    -2.336     0.183
6     2.532    -0.887     0.124
6     3.368     0.219     0.154
6     2.589     1.397     0.037
6     1.231     0.935    -0.013
7     1.232    -0.478     0.037
5    -0.013    -1.352    -0.136
9    -0.019    -2.353     0.863
9    -0.024    -1.954    -1.373
7    -1.243    -0.469     0.041
6    -1.220     0.942    -0.001
6     0.010     1.613    -0.059
6     0.017     3.110    -0.175
6    -2.562     1.406     0.065
6    -3.338     0.276     0.163
6    -2.538    -0.855     0.134
6    -2.932    -2.298     0.138
6    -3.073     2.815     0.045
6     3.110     2.798     0.042
Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1
6    -4.936     1.169     0.079
6    -3.553     0.575     0.039
6    -3.393    -0.794     0.026
6    -2.108    -1.361    -0.001
8    -2.034    -2.725     0.014
6    -0.962    -0.539    -0.018
6    -1.142     0.853    -0.024
6    -2.412     1.405     0.013
6     0.026     1.759    -0.054
8    -0.098     2.978    -0.114
6     1.414     1.152    -0.004
6     1.547    -0.245    -0.015
6     0.379    -1.118    -0.032
8     0.533    -2.383    -0.064
6     2.880    -0.771     0.003
8     3.125    -2.096     0.001
6     3.951     0.097     0.053
6     3.775     1.450     0.091
6     2.501     2.000     0.061
Cc1c(C)ccc2c1c1c(ccc(c1C)C)o[pH]o2
6     0.821     2.368     1.243
6     1.495     1.242     0.473
6     2.872     1.250     0.317
6     3.732     2.336     0.907
6     3.472     0.221    -0.366
6     2.825    -0.901    -0.852
6     1.477    -0.895    -0.598
6     0.789     0.181    -0.050
6    -0.696     0.217     0.005
6    -1.377    -0.720     0.747
6    -2.707    -0.616     1.109
6    -3.381     0.482     0.569
6    -2.753     1.369    -0.316
6    -1.427     1.259    -0.601
6    -0.770     2.193    -1.575
6    -3.622     2.454    -0.928
8    -0.607    -1.840     1.156
15    -0.327    -2.852    -0.103
8     0.678    -1.977    -1.019
C[C@]12CCC[C@H]2[C@H]2[C@H](CC1)[C@@]1(C)CC[C@H]3[C@]1(CC2)C3
6     2.944    -0.896    -1.453
6     2.675    -0.687     0.046
6     3.991    -0.325     0.782
6     4.196     1.181     0.445
6     2.829     1.734    -0.002
6     1.848     0.600     0.312
6     0.477     0.627    -0.340
6    -0.344    -0.580     0.150
6     0.442    -1.893    -0.012
6     1.848    -1.849     0.607
6    -1.778    -0.652    -0.450
6    -1.789    -1.115    -1.913
6    -2.669    -1.562     0.426
6    -3.138    -0.687     1.600
6    -3.238     0.690     1.001
6    -2.433     0.736    -0.271
6    -1.646     1.963    -0.632
6    -0.269     1.919     0.001
6    -3.947     0.797    -0.297
C[C@]12CCC[C@H]2[C@H]2[C@H](CC1)[C@@]1(C)CCCCC1=CC2
6     2.962     1.000     1.490
6     2.763     0.761    -0.008
6     4.124     0.473    -0.694
6     4.382    -1.030    -0.385
6     3.052    -1.631     0.084
6     2.031    -0.565    -0.294
6     0.624    -0.677     0.265
6    -0.237     0.473    -0.290
6     0.464     1.823    -0.104
6     1.902     1.865    -0.632
6    -1.697     0.440     0.243
6    -1.774     0.931     1.706
6    -2.566     1.366    -0.648
6    -4.069     1.202    -0.447
6    -4.503    -0.243    -0.680
6    -3.746    -1.141     0.308
6    -2.244    -0.979     0.180
6    -1.475    -2.042     0.017
6     0.007    -2.026    -0.111
C[C@]12CCCC[C@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2)C
6    -1.570     0.378     2.258
6    -1.773     0.306     0.734
6    -2.751     1.433     0.374
6    -3.266     1.411    -1.054
6    -3.937     0.089    -1.306
6    -2.993    -1.055    -1.075
6    -2.428    -1.048     0.354
6    -1.489    -2.229     0.602
6    -0.108    -2.086     0.016
6     0.535    -0.729     0.310
6    -0.428     0.429    -0.025
6     0.251     1.792     0.147
6     1.598     1.908    -0.546
6     2.555     0.796    -0.130
6     1.857    -0.554    -0.398
6     2.958    -1.575    -0.143
6     4.250    -0.856    -0.549
6     3.862     0.592    -0.933
6     2.878     0.998     1.363
C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2)C
6    -1.783     0.581     1.718
6    -1.709     0.382     0.190
6    -2.564     1.454    -0.503
6    -4.067     1.306    -0.236
6    -4.564    -0.067    -0.616
6    -3.748    -1.168     0.053
6    -2.256    -1.001    -0.228
6    -1.425    -2.157     0.316
6     0.035    -2.048    -0.113
6     0.642    -0.681     0.222
6    -0.238     0.469    -0.319
6     0.432     1.837    -0.077
6     1.883     1.909    -0.560
6     2.753     0.786     0.024
6     2.047    -0.532    -0.350
6     3.077    -1.618    -0.031
6     4.427    -0.952    -0.399
6     4.150     0.562    -0.630
6     2.907     0.938     1.537
C[C@]12C=CC[C@H]2[C@H]2[C@H](CC1)[C@@]1(C)CCCCC1=CC2
6    -2.876    -1.008     1.556
6    -2.742    -0.745     0.038
6    -4.125    -0.429    -0.531
6    -4.325     0.882    -0.495
6    -3.120     1.630    -0.011
6    -2.036     0.587    -0.266
6    -0.624     0.707     0.289
6     0.220    -0.434    -0.301
6    -0.457    -1.802    -0.173
6    -1.916    -1.839    -0.642
6     1.681    -0.433     0.209
6     1.780    -0.964     1.650
6     2.533    -1.315    -0.720
6     4.033    -1.224    -0.470
6     4.504     0.204    -0.590
6     3.740     1.103     0.349
6     2.248     0.983     0.164
6     1.482     2.048     0.017
6    -0.002     2.050    -0.074
C[C@H]1CCC[C@@]2([C@@H]1CC[C@@]13[C@H]2CC[C@H](C3)C(=C)C1)C
6     4.078    -1.848    -0.153
6     3.338    -0.565     0.253
6     3.925     0.592    -0.563
6     3.195     1.908    -0.375
6     1.696     1.759    -0.680
6     1.004     0.650     0.121
6     1.811    -0.669    -0.064
6     1.083    -1.864     0.541
6    -0.244    -2.072    -0.168
6    -1.162    -0.868    -0.093
6    -0.416     0.413    -0.520
6    -1.365     1.634    -0.481
6    -2.367     1.657     0.688
6    -2.993     0.286     0.915
6    -1.880    -0.697     1.268
6    -3.515    -0.269    -0.393
6    -4.722    -0.074    -0.890
6    -2.400    -1.091    -1.001
6     0.934     1.117     1.595
C[C@@]12CCC[C@@H]2[C@@H]2[C@@H](CC1)[C@]1(C)CCCCC1=CC2
6    -2.825    -0.957    -1.544
6    -2.761    -0.750    -0.039
6    -4.162    -0.502     0.548
6    -4.422     0.997     0.286
6    -3.059     1.624    -0.026
6    -2.044     0.554     0.336
6    -0.631     0.681    -0.177
6     0.233    -0.463     0.359
6    -0.444    -1.825     0.170
6    -1.938    -1.876     0.630
6     1.691    -0.435    -0.178
6     1.753    -0.973    -1.633
6     2.581    -1.286     0.733
6     4.072    -1.206     0.411
6     4.543     0.215     0.490
6     3.720     1.132    -0.402
6     2.224     0.988    -0.163
6     1.478     2.056     0.013
6    -0.009     2.028     0.185
C[C@@H]1CC[C@@H]2[C@@]34[C@H]1CC[C@@](OO3)(O[C@H]4OC[C@@H]2C)C
6     1.175    -3.874    -0.201
6     1.232    -2.368    -0.453
6     2.609    -1.832    -0.103
6     2.713    -0.347    -0.299
6     1.676     0.413     0.536
6     0.244    -0.083     0.270
6     0.135    -1.622     0.325
6    -1.257    -2.117    -0.048
6    -2.411    -1.314     0.490
6    -2.390     0.149     0.067
8    -1.798     0.975     1.035
8    -0.518     0.388     1.425
8    -1.696     0.295    -1.171
6    -0.322     0.540    -1.005
8    -0.183     1.957    -1.025
6     1.141     2.412    -0.885
6     1.727     1.945     0.410
6     3.098     2.543     0.691
6    -3.783     0.741    -0.146
CN1CC[C@@]23[C@@H]4[C@H]1Cc1c3c(O[C@H]2CC=C4)ccc1
6     4.010    -0.815    -0.223
7     2.837     0.052    -0.393
6     2.084    -0.298    -1.598
6     0.945     0.673    -1.828
6     0.079     0.833    -0.573
6     0.976     1.280     0.592
6     2.002     0.144     0.814
6     1.328    -1.184     1.287
6    -0.011    -1.452     0.630
6    -0.547    -0.480    -0.181
6    -1.840    -0.517    -0.644
8    -2.207     0.654    -1.269
6    -1.208     1.648    -0.851
6    -1.713     2.437     0.389
6    -1.083     2.069     1.693
6     0.145     1.582     1.800
6    -2.626    -1.623    -0.400
6    -2.092    -2.656     0.354
6    -0.818    -2.572     0.888
CN1CCOCc2c(-c3c(C1)cccc3)cccc2
6     2.373    -2.446     1.632
7     2.304    -1.262     0.790
6     2.306    -1.530    -0.648
6     1.286    -2.558    -1.134
8    -0.026    -2.263    -0.720
6    -0.652    -1.229    -1.492
6    -1.668    -0.550    -0.603
6    -1.374     0.593     0.121
6    -0.067     1.349    -0.024
6     1.140     0.899     0.508
6     1.242    -0.384     1.284
6     2.288     1.666     0.341
6     2.242     2.866    -0.344
6     1.055     3.310    -0.863
6    -0.097     2.573    -0.697
6    -2.336     1.110     0.972
6    -3.578     0.528     1.109
6    -3.871    -0.591     0.365
6    -2.941    -1.117    -0.487
CC1=CCC[C@H]2[C@@H]1[C@H]1[C@@H]2C(=O)[C@@]2(O1)[C@H](C)COC2=O
6     3.821    -2.311    -0.168
6     3.308    -0.904    -0.103
6     4.045     0.107     0.314
6     3.613     1.544     0.370
6     2.498     1.856    -0.610
6     1.459     0.764    -0.539
6     1.904    -0.708    -0.551
6     0.829    -0.963     0.537
6     0.771     0.525     0.823
6    -0.654     0.880     0.829
8    -1.165     1.904     1.178
6    -1.399    -0.283     0.205
8    -0.426    -1.240    -0.136
6    -2.573    -0.791     1.064
6    -2.990    -2.191     0.593
6    -3.648     0.206     0.668
8    -3.374     0.523    -0.719
6    -2.135     0.216    -1.038
8    -1.678     0.355    -2.120
C=C1CC[C@H]2[C@@](C1)(C)CC[C@@H]1[C@@]2(C)COC(O1)(C)C
6     5.066    -0.083    -0.674
6     3.905    -0.214    -0.060
6     3.279    -1.559     0.182
6     1.809    -1.607    -0.221
6     1.046    -0.452     0.442
6     1.628     0.918     0.001
6     3.117     0.945     0.508
6     1.614     1.155    -1.522
6     0.844     2.027     0.702
6    -0.659     1.924     0.446
6    -1.183     0.610     0.973
6    -0.503    -0.638     0.421
6    -0.864    -1.824     1.331
6    -1.097    -0.918    -0.958
8    -2.506    -1.112    -0.852
6    -3.222     0.003    -0.329
8    -2.625     0.494     0.874
6    -4.564    -0.548     0.109
6    -3.380     1.084    -1.382
C1C[C@@H]2CCn3c4[C@@H]2[N@@](C1)CCc4c1c3cccc1
6     3.250     0.043     1.621
6     2.505     1.303     1.178
6     2.366     1.349    -0.345
6     1.439     2.493    -0.806
6    -0.018     2.449    -0.284
7    -0.545     1.096    -0.451
6     0.277    -0.031    -0.549
6     1.745     0.041    -0.852
7     2.408    -1.177    -0.345
6     2.517    -1.194     1.117
6     1.693    -2.358    -0.842
6     0.238    -2.515    -0.331
6    -0.435    -1.166    -0.327
6    -1.784    -0.772    -0.052
6    -1.814     0.645    -0.102
6    -2.965     1.362     0.200
6    -4.111     0.656     0.517
6    -4.110    -0.751     0.533
6    -2.964    -1.461     0.252
c1cnc2c(n1)c1nccnc1c1c2nccn1
6    -3.541    -0.645    -0.110
6    -3.522     0.740     0.110
7    -2.381     1.385     0.134
6    -1.235     0.711     0.047
6    -1.254    -0.677    -0.047
7    -2.417    -1.321    -0.134
6     0.004    -1.393    -0.046
7    -0.017    -2.745    -0.156
6     1.122    -3.428    -0.066
6     2.332    -2.759     0.262
7     2.361    -1.419     0.235
6     1.206    -0.744     0.023
6     1.226     0.711    -0.023
6     0.042     1.392     0.046
7     0.057     2.745     0.156
6     1.214     3.396     0.066
6     2.405     2.696    -0.262
7     2.399     1.355    -0.235
c1ccc2c(c1)nc1c(n2)ccc2c1cccc2
6    -4.193    -1.414     0.032
6    -4.599    -0.061    -0.014
6    -3.690     0.936    -0.037
6    -2.297     0.632    -0.009
6    -1.894    -0.728     0.017
6    -2.876    -1.734     0.045
7    -0.573    -1.073     0.013
6     0.300    -0.079    -0.004
6    -0.116     1.292    -0.009
7    -1.403     1.637    -0.023
6     0.866     2.324    -0.001
6     2.198     2.067     0.023
6     2.651     0.680     0.020
6     1.730    -0.376    -0.008
6     2.196    -1.702    -0.057
6     3.546    -1.960    -0.039
6     4.456    -0.917     0.009
6     4.025     0.382     0.044
c1ccc2c(c1)ccc1c2c2ccccc2cc1
6    -3.797     1.515    -0.200
6    -2.744     2.157     0.499
6    -1.553     1.557     0.844
6    -1.276     0.271     0.270
6    -2.406    -0.459    -0.214
6    -3.621     0.201    -0.468
6    -2.306    -1.874    -0.405
6    -1.172    -2.536    -0.163
6     0.041    -1.817     0.082
6     0.005    -0.406     0.171
6     1.268     0.292     0.019
6     1.348     1.642    -0.372
6     2.550     2.317    -0.501
6     3.732     1.625    -0.226
6     3.711     0.294     0.070
6     2.477    -0.425     0.147
6     2.457    -1.844     0.273
6     1.285    -2.507     0.176
c1ccc2c(c1)cc1c(c2)ccc2c1cccc2
6     4.333    -1.371     0.083
6     4.727    -0.037    -0.027
6     3.787     0.959    -0.106
6     2.415     0.648    -0.069
6     2.011    -0.709     0.028
6     3.030    -1.708     0.098
6     0.656    -1.030     0.041
6    -0.341    -0.056     0.004
6     0.072     1.305    -0.014
6     1.411     1.637    -0.081
6    -0.959     2.318     0.062
6    -2.275     2.053     0.097
6    -2.717     0.672     0.034
6    -1.761    -0.381    -0.010
6    -2.236    -1.694    -0.064
6    -3.571    -1.986    -0.068
6    -4.505    -0.957    -0.023
6    -4.076     0.336     0.016
c1ccc2c(c1)cc1c(c2)cc2c(c1)cccc2
6     4.898     0.720     0.113
6     4.867    -0.715     0.055
6     3.707    -1.412    -0.013
6     2.445    -0.723    -0.041
6     2.451     0.720    -0.020
6     3.709     1.396     0.063
6     1.237     1.409    -0.039
6    -0.000     0.728    -0.052
6     0.001    -0.717    -0.061
6     1.233    -1.402    -0.074
6    -1.232    -1.400    -0.043
6    -2.444    -0.717    -0.009
6    -2.448     0.723    -0.028
6    -1.235     1.411    -0.050
6    -3.718     1.392    -0.028
6    -4.901     0.713     0.039
6    -4.871    -0.718     0.119
6    -3.700    -1.408     0.070
c1ccc2c(c1)c1ccccc1c1c2cccc1
6     3.276     1.834     0.168
6     3.710     0.529    -0.018
6     2.800    -0.485    -0.083
6     1.416    -0.229    -0.041
6     0.959     1.113     0.061
6     1.931     2.144     0.238
6    -0.492     1.361    -0.015
6    -1.030     2.630    -0.318
6    -2.385     2.865    -0.312
6    -3.262     1.842     0.022
6    -2.774     0.575     0.233
6    -1.399     0.293     0.159
6    -0.912    -1.089     0.136
6     0.453    -1.335    -0.073
6     0.868    -2.674    -0.258
6    -0.014    -3.716    -0.177
6    -1.350    -3.474     0.069
6    -1.794    -2.184     0.209
c1ccc2c(c1)c1ccc3c(c1cc2)cccc3
6     4.079     1.207     0.528
6     4.638    -0.028     0.274
6     3.818    -1.075    -0.059
6     2.424    -0.885    -0.169
6     1.853     0.396    -0.020
6     2.731     1.435     0.390
6     0.413     0.572    -0.179
6    -0.185     1.876    -0.370
6    -1.540     1.979    -0.409
6    -2.419     0.890    -0.175
6    -1.856    -0.404    -0.030
6    -0.415    -0.574    -0.187
6     0.199    -1.888    -0.336
6     1.551    -1.986    -0.389
6    -2.762    -1.433     0.357
6    -4.099    -1.210     0.514
6    -4.630     0.046     0.295
6    -3.800     1.083    -0.035
c1ccc2c(c1)[C@@H]1CNc3c([C@H]1CN2)cccc3
6    -4.084    -1.265     0.133
6    -4.577     0.026     0.238
6    -3.732     1.111     0.091
6    -2.380     0.895    -0.193
6    -1.852    -0.402    -0.260
6    -2.719    -1.477    -0.095
6    -0.351    -0.496    -0.486
6     0.167    -1.946    -0.322
7     1.473    -1.968     0.383
6     2.380    -0.895     0.193
6     1.852     0.402     0.260
6     0.351     0.496     0.486
6    -0.167     1.946     0.322
7    -1.473     1.968    -0.383
6     2.719     1.477     0.095
6     4.084     1.265    -0.133
6     4.577    -0.026    -0.238
6     3.732    -1.111    -0.091
c1ccc2c(c1)Oc1ccccc1[C@H]1N2CC=C1
6     3.488    -1.589    -0.229
6     3.696    -0.321    -0.755
6     2.708     0.640    -0.664
6     1.464     0.377    -0.050
6     1.278    -0.928     0.442
6     2.276    -1.877     0.374
8     0.107    -1.334     1.109
6    -1.090    -1.177     0.397
6    -1.765    -2.289    -0.059
6    -2.967    -2.120    -0.709
6    -3.497    -0.847    -0.901
6    -2.793     0.256    -0.428
6    -1.599     0.112     0.237
6    -0.751     1.231     0.789
7     0.507     1.366     0.025
6     0.667     2.684    -0.595
6    -0.535     3.411    -0.046
6    -1.312     2.620     0.692
c1ccc2c(c1)O[C@@]1(CC2)Cc2c(O1)cccc2
6    -3.808    -1.749     0.440
6    -4.430    -0.884    -0.444
6    -3.767     0.261    -0.867
6    -2.475     0.554    -0.434
6    -1.870    -0.334     0.454
6    -2.534    -1.478     0.901
8    -0.603    -0.145     0.978
6     0.187     0.898     0.426
6    -0.639     2.122     0.126
6    -1.730     1.786    -0.876
6     1.388     1.078     1.367
6     2.476     0.308     0.666
6     2.004    -0.043    -0.598
8     0.724     0.418    -0.836
6     2.752    -0.771    -1.486
6     4.030    -1.180    -1.092
6     4.517    -0.838     0.170
6     3.738    -0.093     1.057
c1ccc2c(c1)O[BH-]1[BH-](O2)Oc2c(O1)cccc2
6    -4.535     0.649     0.742
6    -4.456    -0.724     0.893
6    -3.290    -1.393     0.516
6    -2.193    -0.711    -0.006
6    -2.261     0.689    -0.126
6    -3.450     1.328     0.231
8    -1.237     1.459    -0.578
5    -0.012     0.862    -1.136
5     0.012    -0.862    -1.136
8    -1.102    -1.446    -0.344
8     1.237    -1.459    -0.577
6     2.261    -0.689    -0.126
6     2.193     0.711    -0.007
8     1.102     1.446    -0.344
6     3.290     1.393     0.516
6     4.456     0.724     0.893
6     4.535    -0.648     0.742
6     3.450    -1.328     0.231
c1ccc2-c3nc4ccccc4cc3CCc2c1
6     4.472    -0.912     0.054
6     3.570    -1.886     0.450
6     2.191    -1.673     0.413
6     1.722    -0.407     0.001
6     0.284    -0.034     0.005
7    -0.616    -0.986    -0.190
6    -1.937    -0.649    -0.106
6    -2.896    -1.677    -0.308
6    -4.236    -1.398    -0.259
6    -4.680    -0.082    -0.000
6    -3.775     0.925     0.211
6    -2.381     0.674     0.170
6    -1.390     1.683     0.355
6    -0.063     1.335     0.252
6     1.052     2.352     0.344
6     2.134     1.975    -0.662
6     2.646     0.594    -0.349
6     4.004     0.329    -0.350
c1ccc2-c3[nH]c4c(c3CC=Nc2c1)cccc4
6    -4.296     0.811    -0.217
6    -3.475     1.903    -0.456
6    -2.108     1.758    -0.348
6    -1.537     0.527    -0.004
6    -0.091     0.369     0.035
7     0.796     1.375     0.396
6     2.073     0.910     0.256
6     2.001    -0.427    -0.223
6     0.612    -0.746    -0.350
6    -0.065    -2.000    -0.801
6    -0.931    -2.462     0.351
7    -1.944    -1.800     0.815
6    -2.373    -0.580     0.263
6    -3.758    -0.407     0.142
6     3.183    -1.121    -0.482
6     4.370    -0.454    -0.273
6     4.447     0.862     0.205
6     3.287     1.553     0.490
c1ccc(cc1)C#Cc1ccc2c(c1)cccc2
6     6.149    -0.264    -0.162
6     5.471    -0.978     0.792
6     4.094    -0.863     0.870
6     3.401    -0.028     0.011
6     4.118     0.684    -0.937
6     5.490     0.567    -1.038
6     1.975     0.080     0.094
6     0.789     0.178     0.159
6    -0.641     0.332     0.198
6    -1.200     1.606     0.404
6    -2.543     1.776     0.386
6    -3.430     0.701     0.142
6    -2.874    -0.589    -0.031
6    -1.476    -0.737     0.011
6    -3.756    -1.672    -0.300
6    -5.097    -1.474    -0.399
6    -5.633    -0.191    -0.238
6    -4.834     0.873     0.038
[SiH2]1O[Si@@H]2O[SiH2]O[Si@H](O1)O[Si@@H]1O[SiH2]O[Si@H](O2)O[SiH2]O1
14    -2.509    -0.257     2.057
8    -1.743     1.104     1.608
14    -1.414     2.098     0.380
8    -2.181     1.567    -0.935
14    -2.331     0.491    -2.128
8    -1.691    -0.931    -1.663
14    -1.732    -1.932    -0.400
8    -2.600    -1.268     0.789
8    -0.245    -2.180     0.172
14     1.365    -2.161     0.206
8     1.842    -1.289     1.479
14     2.434     0.056     2.153
8     2.416     1.258     1.078
14     1.732     1.996    -0.179
8     0.164     2.117     0.092
8     1.989     1.127    -1.513
14     2.512    -0.301    -2.076
8     1.950    -1.490    -1.131
[NH2+]1CCOCCOCC[NH2+]CCOCCOCC1
7     2.672    -0.926    -0.731
6     3.751    -0.245     0.070
6     3.591     1.252     0.027
8     2.236     1.515     0.361
6     1.839     2.848     0.046
6     0.381     3.002     0.346
8    -0.360     2.139    -0.535
6    -1.685     2.596    -0.806
6    -2.592     2.386     0.383
7    -2.672     0.925     0.731
6    -3.751     0.245    -0.070
6    -3.591    -1.252    -0.027
8    -2.236    -1.515    -0.361
6    -1.839    -2.848    -0.046
6    -0.381    -3.002    -0.346
8     0.360    -2.139     0.535
6     1.685    -2.596     0.806
6     2.592    -2.386    -0.383
Oc1cccc2c1C(=O)c1c(C2=O)cccc1O
8     2.605    -2.343    -0.028
6     2.507    -1.007    -0.019
6     3.692    -0.284     0.007
6     3.689     1.076     0.021
6     2.479     1.751     0.033
6     1.269     1.091     0.001
6     1.264    -0.327    -0.026
6     0.003    -1.073    -0.015
8     0.013    -2.317    -0.021
6    -1.266    -0.343    -0.003
6    -1.278     1.069    -0.024
6    -0.014     1.833     0.004
8    -0.026     3.031     0.037
6    -2.475     1.762    -0.039
6    -3.667     1.071    -0.042
6    -3.682    -0.294    -0.015
6    -2.493    -1.022     0.015
8    -2.613    -2.351     0.089
Oc1cc2OC(C)(C)C=Cc2c2c1c(=O)cco2
8     1.943     2.647    -0.064
6     1.105     1.588    -0.111
6    -0.254     1.812    -0.208
6    -1.118     0.727    -0.220
8    -2.449     1.003    -0.305
6    -3.401    -0.012     0.189
6    -3.458     0.117     1.690
6    -4.699     0.365    -0.480
6    -2.940    -1.374    -0.200
6    -1.661    -1.653    -0.335
6    -0.680    -0.587    -0.208
6     0.696    -0.776    -0.113
6     1.613     0.273    -0.037
6     3.006    -0.020     0.134
8     3.851     0.909     0.265
6     3.397    -1.415     0.099
6     2.445    -2.361     0.034
8     1.120    -2.070    -0.072
O[C@@H]1c2ccccc2N2[C@@]3([C@H]1C=CO3)CCC2=O
8    -0.295     1.079     2.528
6    -0.519     1.512     1.190
6    -1.429     0.573     0.431
6    -2.791     0.790     0.292
6    -3.609    -0.101    -0.403
6    -3.012    -1.229    -0.968
6    -1.653    -1.460    -0.856
6    -0.864    -0.563    -0.153
7     0.538    -0.724    -0.001
6     1.424     0.428    -0.110
6     0.790     1.736     0.416
6     0.614     2.523    -0.849
6     1.126     1.860    -1.856
8     1.668     0.644    -1.527
6     2.700    -0.063     0.549
6     2.667    -1.576     0.350
6     1.202    -1.895     0.219
8     0.673    -2.992     0.313
OCC#CC(=C(C#CCO)C#CCO)C#CCO
8    -2.574    -4.267     0.116
6    -3.064    -2.978     0.512
6    -1.988    -1.982     0.355
6    -1.121    -1.175     0.182
6     0.007    -0.318     0.005
6    -0.100     1.046    -0.002
6    -1.374     1.693     0.055
6    -2.440     2.247     0.095
6    -3.761     2.925     0.217
8    -4.690     2.334    -0.694
6     1.079     1.851    -0.062
6     2.097     2.481    -0.095
6     3.364     3.239    -0.224
8     4.321     2.756     0.709
6     1.263    -0.984    -0.161
6     2.261    -1.623    -0.313
6     3.476    -2.450    -0.494
8     3.168    -3.804    -0.182
O=c1ccc2c(o1)c1CCCN3c1c(c2)CCC3
8    -4.375    -1.034     0.166
6    -3.428    -0.263     0.084
6    -3.547     1.188    -0.056
6    -2.378     1.933    -0.142
6    -1.112     1.325    -0.097
6    -1.025    -0.068     0.036
8    -2.182    -0.814     0.123
6     0.135    -0.753     0.068
6     0.186    -2.259     0.154
6     1.423    -2.796    -0.548
6     2.683    -2.123    -0.035
7     2.530    -0.661     0.034
6     1.345    -0.030    -0.012
6     1.300     1.397    -0.155
6     0.107     2.037    -0.175
6     2.606     2.148    -0.277
6     3.657     1.479     0.568
6     3.832     0.017     0.162
O=c1ccc2c(o1)c1C=CC(Oc1cc2O)(C)C
8    -3.423     2.527     0.212
6    -2.940     1.426     0.092
6    -3.617     0.164     0.124
6    -2.982    -1.018     0.004
6    -1.527    -1.019    -0.088
6    -0.872     0.212    -0.179
8    -1.574     1.392    -0.139
6     0.507     0.370    -0.271
6     1.170     1.661    -0.415
6     2.475     1.749    -0.233
6     3.284     0.567     0.182
8     2.636    -0.676    -0.305
6     1.294    -0.776    -0.253
6     0.715    -2.075    -0.185
6    -0.693    -2.161    -0.022
8    -1.273    -3.343     0.230
6     4.657     0.556    -0.449
6     3.371     0.477     1.695
O=[N+]1C(C)(C)C=C(C1(C)C)C#Cc1ccccc1
8     4.149     1.262    -0.239
7     3.160     0.481    -0.071
6     3.331    -0.968     0.218
6     4.051    -1.146     1.544
6     4.079    -1.641    -0.931
6     1.889    -1.382     0.282
6     1.047    -0.374     0.055
6     1.761     0.939    -0.214
6     1.528     1.438    -1.633
6     1.453     2.016     0.816
6    -0.381    -0.419     0.047
6    -1.580    -0.366     0.040
6    -3.006    -0.237     0.047
6    -3.589     0.928     0.567
6    -4.955     1.102     0.548
6    -5.790     0.122     0.011
6    -5.211    -1.038    -0.507
6    -3.839    -1.218    -0.490
O=C1c2ccccc2[C@@H]2C1=Cc1ccccc1O2
8     1.715     2.796     0.249
6     1.411     1.634    -0.018
6     2.319     0.467     0.027
6     3.637     0.404     0.443
6     4.249    -0.819     0.472
6     3.594    -1.966     0.065
6     2.276    -1.907    -0.371
6     1.642    -0.687    -0.370
6     0.222    -0.339    -0.775
6     0.091     1.102    -0.372
6    -1.128     1.613    -0.139
6    -2.246     0.678    -0.128
6    -3.603     1.029    -0.076
6    -4.602     0.137     0.163
6    -4.297    -1.226     0.415
6    -2.953    -1.604     0.319
6    -1.977    -0.682     0.024
8    -0.690    -1.170    -0.008
O=C1c2ccccc2C(=O)C21CC[C@H]1[N@@]2CCC1
8     0.091     2.462     0.182
6     0.396     1.292     0.215
6     1.707     0.701    -0.122
6     2.846     1.331    -0.629
6     3.965     0.546    -0.819
6     3.967    -0.806    -0.506
6     2.847    -1.424     0.009
6     1.711    -0.649     0.196
6     0.391    -1.059     0.741
8     0.100    -2.135     1.195
6    -0.557     0.146     0.618
6    -1.461     0.514     1.839
6    -2.893     0.530     1.270
6    -2.662     0.758    -0.242
7    -1.443    -0.013    -0.558
6    -1.925    -1.384    -0.877
6    -3.163    -1.105    -1.705
6    -3.740     0.187    -1.171
O=C1c2ccccc2-c2c1c1ccccc1cc2
8     0.493    -2.542     0.035
6     0.711    -1.350    -0.014
6     2.056    -0.699    -0.007
6     3.309    -1.266     0.093
6     4.408    -0.410     0.102
6     4.242     0.960     0.024
6     2.976     1.531    -0.049
6     1.886     0.685    -0.064
6     0.434     0.965    -0.085
6    -0.277    -0.223    -0.064
6    -1.689    -0.255    -0.044
6    -2.454    -1.439    -0.136
6    -3.810    -1.385    -0.085
6    -4.478    -0.153     0.101
6    -3.783     1.021     0.185
6    -2.362     1.008     0.060
6    -1.593     2.200     0.014
6    -0.233     2.198    -0.077
O=C1OC[C@@]23C(=C1)C[C@@]1(C=C2)C(=CC(=O)OC1)C3
8    -4.169     1.771     0.479
6    -3.327     0.923     0.277
8    -3.421     0.183    -0.838
6    -2.636    -1.010    -0.926
6    -1.199    -0.867    -0.465
6    -1.122    -0.010     0.779
6    -2.156     0.745     1.169
6     0.239    -0.028     1.463
6     1.196    -0.820     0.516
6     0.606    -2.196     0.334
6    -0.625    -2.213    -0.135
6     1.149    -0.108    -0.821
6     2.203     0.596    -1.255
6     3.318     0.897    -0.328
8     4.160     1.727    -0.563
8     3.374     0.279     0.868
6     2.627    -0.940     0.993
6    -0.200    -0.244    -1.532
O=C1OCC[C@H]2C1=CC[C@@H]1[C@]2(C)CCCC1(C)C
8    -3.619    -1.675    -0.121
6    -2.990    -0.677     0.060
8    -3.688     0.452     0.256
6    -3.031     1.731     0.561
6    -1.707     1.825    -0.152
6    -0.794     0.702     0.287
6    -1.491    -0.609     0.061
6    -0.835    -1.724    -0.166
6     0.656    -1.826    -0.186
6     1.337    -0.546     0.293
6     0.635     0.718    -0.298
6     0.577     0.721    -1.825
6     1.344     1.972     0.192
6     2.874     1.912     0.029
6     3.440     0.698     0.723
6     2.877    -0.623     0.235
6     3.384    -1.733     1.177
6     3.456    -0.911    -1.171
O=C1NCC21c1ccccc1Oc1c2cccc1
8    -0.200    -2.626    -1.507
6    -0.171    -2.228    -0.371
7    -0.377    -2.866     0.819
6    -0.189    -1.682     1.673
6    -0.002    -0.850     0.301
6     1.272    -0.112     0.103
6     2.509    -0.755    -0.013
6     3.679    -0.057    -0.158
6     3.659     1.324    -0.203
6     2.457     1.990    -0.114
6     1.293     1.284     0.056
8     0.138     2.041     0.162
6    -1.072     1.414     0.049
6    -1.213     0.030     0.048
6    -2.481    -0.489    -0.111
6    -3.603     0.317    -0.222
6    -3.430     1.692    -0.165
6    -2.185     2.241    -0.039
O=C1NC(=O)[C@H]2[C@@H]1[C@@]1(Cl)C(=C([C@@]2(C1(Cl)Cl)Cl)Cl)Cl
8     1.934    -2.545    -1.461
6     1.630    -1.383    -1.523
7     2.545    -0.336    -1.576
6     1.970     0.925    -1.502
8     2.584     1.963    -1.428
6     0.460     0.747    -1.496
6     0.236    -0.782    -1.527
6    -0.547    -1.054    -0.212
17    -1.382    -2.591    -0.135
6     0.399    -0.741     0.957
6     0.596     0.570     0.964
6    -0.215     1.177    -0.163
6    -1.443     0.215    -0.138
17    -2.518     0.401    -1.523
17    -2.404     0.307     1.331
17    -0.603     2.879    -0.031
17     1.686     1.439     1.943
17     1.132    -1.928     1.914
O=C1N(C)c2c([C@]31CC[C@H]1[N@@]3CCC1)cccc2
8     0.183     2.956     0.006
6     0.528     1.767     0.053
7     1.741     1.285    -0.290
6     2.849     2.097    -0.784
6     1.827    -0.115    -0.037
6     0.572    -0.570     0.415
6    -0.409     0.577     0.451
6    -1.185     0.855     1.765
6    -2.472     0.016     1.601
6    -2.807     0.251     0.123
7    -1.511     0.508    -0.546
6    -1.384    -0.415    -1.708
6    -2.295    -1.601    -1.375
6    -3.434    -0.950    -0.621
6     0.478    -1.928     0.759
6     1.574    -2.788     0.540
6     2.754    -2.287     0.032
6     2.893    -0.938    -0.247
O=C1C[C@H]2[C@H](O1)[C@H]1O[C@]1(C)CC/C=C(/[C@@H](C2)O)\C
8     4.458     0.127    -0.287
6     3.288     0.229    -0.047
6     2.471     1.494     0.070
6     1.009     1.008     0.045
6     1.135    -0.481     0.448
8     2.511    -0.859     0.145
6     0.240    -1.354    -0.374
8     0.207    -2.780    -0.133
6    -0.997    -2.000     0.099
6    -1.424    -1.989     1.545
6    -2.095    -2.149    -0.928
6    -3.045    -0.938    -0.925
6    -2.273     0.358    -0.832
6    -2.261     1.238     0.159
6    -1.227     2.344     0.227
6     0.062     1.854     0.916
8    -0.958     2.896    -1.058
6    -3.166     1.207     1.374
O=C1C[C@@H]2[C@@H](O1)[C@@H]1O[C@@]1(C)CC/C=C(/[C@H](C2)O)\C
8     4.433    -0.136     0.112
6     3.263     0.114    -0.015
6     2.581     1.449    -0.132
6     1.091     1.145     0.103
6     1.011    -0.340    -0.336
8     2.353    -0.878    -0.129
6     0.081    -1.173     0.503
8     0.213    -2.613     0.459
6    -1.011    -2.004    -0.037
6    -1.204    -2.216    -1.501
6    -2.237    -2.111     0.822
6    -3.180    -0.926     0.544
6    -2.442     0.376     0.636
6    -2.134     1.206    -0.345
6    -1.219     2.382    -0.115
6     0.206     2.167    -0.634
8    -1.133     2.749     1.262
6    -2.621     1.102    -1.763
O=C1CO[C@]2(CN1)OC[C@@H]1[C@H](C2=O)OC(O1)(C)C
8    -4.968     0.436    -0.055
6    -3.802     0.124    -0.070
6    -2.764     1.042    -0.658
8    -1.552     0.352    -0.999
6    -0.953    -0.219     0.145
6    -1.903    -1.175     0.873
7    -3.299    -1.080     0.428
8    -0.549     0.763     1.082
6     0.272     1.803     0.504
6     1.515     1.281    -0.167
6     1.349     0.004    -0.991
6     0.320    -0.930    -0.356
8     0.511    -2.104    -0.190
8     2.634    -0.576    -0.991
6     3.388     0.004     0.106
8     2.457     0.822     0.814
6     4.522     0.827    -0.466
6     3.857    -1.092     1.033
O=C1CCC[C@]2([C@H]1[C@@]1(C)CCOC(=O)[C@@H]1CC2)C
8    -1.752    -2.185     0.788
6    -1.941    -1.269     0.019
6    -3.282    -1.109    -0.690
6    -3.872     0.271    -0.428
6    -2.851     1.349    -0.798
6    -1.533     1.226     0.034
6    -0.935    -0.187    -0.333
6     0.518    -0.478     0.110
6     0.712    -0.672     1.627
6     1.021    -1.719    -0.649
6     2.497    -1.999    -0.398
8     3.326    -0.800    -0.410
6     2.847     0.435    -0.125
8     3.620     1.279     0.235
6     1.381     0.690    -0.405
6     0.897     2.050     0.094
6    -0.527     2.303    -0.407
6    -1.852     1.384     1.531
O=C1CCC[C@H]2N1CCc1c2[nH]c2c1cccc2
8    -3.865     1.586     0.231
6    -3.273     0.525     0.154
6    -3.927    -0.730     0.680
6    -3.332    -2.026     0.135
6    -1.833    -1.937     0.306
6    -1.263    -0.823    -0.524
7    -2.031     0.430    -0.342
6    -1.360     1.646    -0.815
6    -0.145     1.944     0.014
6     0.697     0.695     0.001
6     0.175    -0.514    -0.277
7     1.178    -1.448    -0.360
6     2.375    -0.807    -0.125
6     2.100     0.543     0.108
6     3.165     1.408     0.381
6     4.427     0.904     0.397
6     4.677    -0.440     0.163
6     3.662    -1.314    -0.088
O=C1CCC[C@H]2N1CC[C@@]12CNc2c1cccc2
8    -3.261    -1.354     0.902
6    -2.667    -0.639     0.084
6    -2.866    -0.801    -1.393
6    -2.300     0.322    -2.242
6    -0.883     0.614    -1.786
6    -0.935     1.115    -0.364
7    -1.810     0.319     0.495
6    -1.498     0.534     1.921
6    -0.188     1.326     1.882
6     0.379     1.154     0.450
6     1.312     2.294    -0.005
7     2.575     1.643    -0.395
6     2.469     0.237    -0.237
6     1.230    -0.087     0.279
6     0.947    -1.411     0.545
6     1.899    -2.380     0.277
6     3.118    -2.040    -0.242
6     3.436    -0.721    -0.486
O=C1CCC[C@@H]2N1CCc1c2[nH]c2c1cccc2
8    -3.308     1.661    -0.936
6    -2.945     0.561    -0.501
6    -3.532    -0.684    -1.062
6    -3.379    -1.871    -0.147
6    -1.908    -2.075     0.158
6    -1.342    -0.821     0.812
7    -2.092     0.429     0.528
6    -1.468     1.588     1.202
6    -0.189     1.968     0.477
6     0.622     0.720     0.311
6     0.081    -0.524     0.464
7     1.071    -1.471     0.306
6     2.248    -0.837     0.025
6     2.009     0.546     0.025
6     3.077     1.412    -0.244
6     4.311     0.884    -0.502
6     4.513    -0.491    -0.507
6     3.500    -1.371    -0.236
O=C1CC(C)(C)CC(=O)C21CNc1c(C2)cn[nH]1
8    -0.258    -1.088    -1.759
6    -0.755    -0.788    -0.690
6    -1.949    -1.500    -0.125
6    -3.133    -0.519     0.033
6    -3.552     0.025    -1.329
6    -4.291    -1.260     0.697
6    -2.694     0.658     0.914
6    -1.461     1.330     0.365
8    -1.418     2.514     0.130
6    -0.248     0.416     0.109
6     0.251    -0.032     1.527
7     1.431    -0.888     1.518
6     2.393    -0.410     0.621
6     2.205     0.506    -0.371
6     0.877     1.158    -0.624
6     3.477     0.631    -0.992
7     4.382    -0.143    -0.396
7     3.715    -0.784     0.626
O=C1C=C[C@]2([C@@H](C1)C)Oc1c(C2=O)cccc1Cl
8     4.993     0.414     0.356
6     3.760     0.445     0.261
6     2.941     0.614     1.452
6     1.592     0.514     1.379
6     0.868     0.236     0.081
6     1.657     0.717    -1.148
6     3.101     0.212    -1.065
6     1.025     0.282    -2.466
8    -0.411     0.932     0.100
6    -1.387    -0.013     0.105
6    -0.917    -1.323     0.093
6     0.519    -1.274     0.050
8     1.358    -2.166     0.013
6    -1.827    -2.398     0.093
6    -3.186    -2.121     0.113
6    -3.624    -0.790     0.105
6    -2.732     0.295     0.098
17    -3.287     1.930     0.076
O1CCOCCOCCOCCOCCOCC1
8     1.001     1.748     0.178
6    -0.165     2.219    -0.507
6    -1.323     1.697     0.273
8    -2.508     2.225    -0.296
6    -3.716     1.701     0.197
6    -4.072     0.370    -0.323
8    -3.295    -0.625     0.319
6    -3.100    -1.796    -0.467
6    -2.033    -2.603     0.178
8    -0.796    -1.926     0.043
6     0.248    -2.610     0.682
6     1.507    -1.818     0.651
8     2.044    -1.763    -0.669
6     3.453    -1.521    -0.734
6     3.805    -0.072    -0.656
8     3.456     0.450     0.603
6     3.322     1.876     0.652
6     2.203     2.412    -0.185
N=C1C(=N)[C@@H]2c3c([C@H]1c1c2cccc1)cccc3
7    -0.128     2.767     1.482
6    -0.047     1.769     0.706
6    -0.039     1.737    -0.807
7    -0.075     2.801    -1.485
6     0.012     0.293    -1.317
6    -1.198    -0.383    -0.699
6    -1.205    -0.337     0.696
6     0.006     0.360     1.281
6     1.247    -0.290     0.698
6     1.252    -0.318    -0.696
6     2.314    -0.876    -1.375
6     3.363    -1.409    -0.654
6     3.355    -1.387     0.722
6     2.299    -0.824     1.410
6    -2.275    -0.871     1.396
6    -3.312    -1.463     0.701
6    -3.294    -1.518    -0.674
6    -2.240    -0.975    -1.384
N1CCOCCOCCOCCOCCOCC1
7    -2.688    -0.498    -0.964
6    -3.514     0.742    -0.890
6    -3.074     1.702     0.177
8    -1.721     2.102    -0.103
6    -1.264     3.105     0.825
6     0.131     3.514     0.425
8     0.995     2.368     0.503
6     2.308     2.698     0.015
6     3.152     1.465     0.073
8     2.638     0.508    -0.855
6     3.403    -0.710    -0.908
6     3.026    -1.682     0.192
8     1.695    -2.127    -0.115
6     1.222    -3.116     0.838
6    -0.137    -3.535     0.394
8    -1.011    -2.401     0.443
6    -2.380    -2.735     0.107
6    -3.197    -1.466     0.043
N#Cc1c(C#N)ccc2c1[n-]c1[n+]2cccc1C
7     2.678     2.801     0.033
6     2.228     1.748     0.025
6     1.669     0.429     0.013
6     2.476    -0.710    -0.036
6     3.914    -0.548    -0.033
7     5.045    -0.417    -0.016
6     1.943    -2.009    -0.065
6     0.549    -2.212     0.009
6    -0.237    -1.066     0.037
6     0.282     0.240     0.030
7    -0.694     1.199     0.027
6    -1.834     0.495     0.021
7    -1.622    -0.881     0.042
6    -2.672    -1.780     0.035
6    -3.927    -1.299     0.001
6    -4.169     0.084    -0.034
6    -3.161     0.999    -0.025
6    -3.367     2.477    -0.081
N#CC1=C(N)Oc2c(C1)c(=O)oc1c2cccc1
7    -5.154     0.187     0.238
6    -4.024     0.087     0.115
6    -2.616    -0.008    -0.020
6    -2.056    -1.244    -0.055
7    -2.671    -2.423    -0.055
8    -0.698    -1.421    -0.109
6     0.106    -0.321    -0.054
6    -0.359     0.938    -0.086
6    -1.827     1.267    -0.250
6     0.573     2.049    -0.015
8     0.262     3.211    -0.009
8     1.920     1.757     0.048
6     2.383     0.467     0.039
6     1.513    -0.618     0.005
6     2.037    -1.914     0.009
6     3.406    -2.100     0.045
6     4.256    -0.999     0.080
6     3.758     0.279     0.068
N#CC(=C1c2ccccc2-c2c1cccc2)C#N
7     3.229     2.437    -0.153
6     2.644     1.455    -0.076
6     1.966     0.176    -0.002
6     0.610     0.062     0.052
6    -0.179    -1.214     0.035
6     0.224    -2.544     0.154
6    -0.744    -3.564     0.127
6    -2.084    -3.203    -0.040
6    -2.499    -1.881    -0.148
6    -1.552    -0.880    -0.093
6    -1.676     0.589    -0.100
6    -0.406     1.162     0.029
6    -0.260     2.542     0.196
6    -1.396     3.372     0.196
6    -2.654     2.774    -0.001
6    -2.809     1.388    -0.144
6     2.854    -0.953    -0.004
7     3.597    -1.820    -0.002
Ic1c[n+]2c3ccccc3[nH]c2c2c1cccc2
53    -2.678    -1.072     0.015
6    -0.774    -0.144    -0.062
6     0.327    -0.907     0.004
7     1.575    -0.273     0.049
6     2.874    -0.846     0.027
6     3.344    -2.155     0.016
6     4.704    -2.320    -0.038
6     5.586    -1.245    -0.072
6     5.136     0.057    -0.054
6     3.756     0.224     0.012
7     3.014     1.404     0.038
6     1.700     1.081     0.049
6     0.539     1.940     0.039
6    -0.714     1.297    -0.082
6    -1.859     2.114    -0.200
6    -1.753     3.475    -0.144
6    -0.539     4.098     0.098
6     0.617     3.342     0.149
Fc1cc(F)c(c(c1F)[I-2][H][n+]1ccccc1)F
9     4.109     2.433     0.083
6     3.512     1.241     0.131
6     4.273     0.081     0.334
6     3.581    -1.119     0.207
9     4.246    -2.282     0.093
6     2.227    -1.173     0.020
6     1.484    -0.016    -0.169
6     2.187     1.180    -0.217
9     1.500     2.336    -0.276
53    -0.585    -0.059    -0.041
1    -2.178     0.342     0.111
7    -3.392     0.183     0.097
6    -3.924    -1.025    -0.096
6    -5.295    -1.222    -0.090
6    -6.137    -0.131     0.061
6    -5.573     1.121     0.233
6    -4.195     1.237     0.268
9     1.640    -2.358    -0.138
Fc1c(F)cc(c(c1C#Cc1ccccc1)F)F
9     0.884    -2.301     0.050
6     1.611    -1.165     0.022
6     2.975    -1.242     0.068
9     3.558    -2.458     0.141
6     3.793    -0.108     0.030
6     3.125     1.110    -0.034
6     1.749     1.195    -0.063
6     0.941     0.057    -0.043
6    -0.482     0.114    -0.067
6    -1.676     0.076    -0.073
6    -3.111     0.027    -0.045
6    -3.822     1.171     0.310
6    -5.199     1.140     0.371
6    -5.867     0.038     0.075
6    -5.200    -1.131    -0.283
6    -3.781    -1.131    -0.345
9     1.170     2.409    -0.091
9     3.837     2.255    -0.051
F[B-]1(F)n2cccc2[CH+]c2n1c1ccccc1c2
9     0.535     2.028    -0.788
5     0.746     1.022     0.135
9     0.729     1.546     1.435
7     2.136     0.327    -0.096
6     3.340     0.892    -0.312
6     4.332    -0.132    -0.342
6     3.717    -1.319    -0.123
6     2.314    -1.063    -0.001
6     1.247    -1.937     0.117
6    -0.091    -1.435     0.115
7    -0.312    -0.066     0.016
6    -1.674     0.116    -0.039
6    -2.409     1.313    -0.148
6    -3.783     1.200    -0.206
6    -4.436    -0.044    -0.166
6    -3.734    -1.211    -0.064
6    -2.321    -1.139     0.011
6    -1.301    -2.116     0.108
F[B-]1(F)n2cc(c(c2[CH-]c2n1cc(c2C)C)C)C
9     0.008    -2.420     0.991
5    -0.003    -1.478     0.005
9     0.007    -2.027    -1.291
7    -1.264    -0.593     0.099
6    -2.567    -0.995     0.087
6    -3.398     0.160     0.043
6    -2.556     1.275     0.014
6    -1.221     0.790     0.050
6    -0.006     1.459     0.030
6     1.218     0.791     0.056
7     1.265    -0.592     0.092
6     2.556    -0.994     0.094
6     3.394     0.168     0.053
6     2.553     1.280     0.033
6     2.978     2.706    -0.019
6     4.890     0.199    -0.091
6    -2.968     2.707    -0.055
6    -4.897     0.201    -0.049
F[B-]1(F)n2c(Cl)c(cc2[CH+]c2n1c(Cl)c(c2)Cl)Cl
9    -0.002     1.423     1.371
5    -0.011     0.773     0.156
9    -0.040     1.674    -0.889
7    -1.242    -0.180     0.074
6    -2.525     0.193     0.003
17    -3.028     1.795    -0.082
6    -3.354    -0.937    -0.017
6    -2.543    -2.052     0.043
6    -1.214    -1.577     0.103
6    -0.001    -2.264     0.135
6     1.215    -1.552     0.079
7     1.230    -0.157     0.025
6     2.523     0.223    -0.029
17     3.024     1.827    -0.074
6     3.357    -0.899    -0.032
6     2.550    -2.014     0.055
17     5.079    -0.863    -0.149
17    -5.047    -0.836    -0.155
F[B-]1(F)n2c(Br)c(cc2[CH+]c2n1c(Br)c(c2)Br)Br
9     0.128    -1.325    -1.120
5     0.000    -0.548    -0.000
9    -0.128    -1.325     1.120
7    -1.230     0.399    -0.131
6    -2.524     0.018    -0.103
35    -3.059    -1.750    -0.269
6    -3.350     1.130     0.016
6    -2.546     2.240     0.061
6    -1.215     1.785    -0.039
6    -0.000     2.495    -0.000
6     1.215     1.785     0.039
7     1.231     0.399     0.131
6     2.524     0.018     0.103
35     3.059    -1.750     0.269
6     3.350     1.130    -0.016
6     2.546     2.240    -0.061
35     5.212     1.067    -0.159
35    -5.212     1.067     0.159
FC1(F)c2ccc3c(c2C(C1(F)F)(F)F)ccs3
9     2.195     1.453    -1.354
6     1.754     1.064    -0.124
9     2.452     1.927     0.755
6     0.267     1.150     0.014
6    -0.586     2.304     0.070
6    -1.985     2.138     0.101
6    -2.479     0.786     0.084
6    -1.643    -0.382     0.026
6    -0.252    -0.171     0.014
6     0.895    -1.175    -0.100
6     2.179    -0.396     0.182
9     3.235    -0.835    -0.530
9     2.486    -0.537     1.504
9     0.953    -1.758    -1.320
9     0.715    -2.223     0.800
6    -2.363    -1.619    -0.037
6    -3.735    -1.390    -0.065
16    -4.155     0.304     0.024
Cn1c2nc3ccccc3cc2c(=O)n(c1=O)C
6     1.331     2.802     0.212
7     1.389     1.344     0.108
6     0.212     0.619     0.032
7    -0.907     1.308     0.060
6    -2.071     0.621     0.009
6    -3.268     1.372     0.097
6    -4.475     0.761     0.073
6    -4.557    -0.647    -0.027
6    -3.427    -1.412    -0.140
6    -2.148    -0.790    -0.155
6    -0.912    -1.478    -0.287
6     0.272    -0.790    -0.088
6     1.588    -1.442     0.107
8     1.724    -2.590     0.448
7     2.679    -0.615    -0.107
6     2.632     0.774    -0.092
8     3.629     1.444    -0.199
6     4.007    -1.238    -0.142
Cn1c2Oc3ccccc3Cc2c(=O)n(c1=O)C
6    -1.302    -2.821    -0.131
7    -1.380    -1.347    -0.071
6    -0.252    -0.552    -0.165
8     0.883    -1.279    -0.225
6     2.102    -0.583    -0.081
6     3.211    -1.379     0.113
6     4.446    -0.768     0.277
6     4.545     0.607     0.261
6     3.413     1.384     0.075
6     2.157     0.804    -0.114
6     0.927     1.650    -0.358
6    -0.311     0.796    -0.169
6    -1.577     1.431    -0.029
8    -1.726     2.659    -0.009
7    -2.685     0.589     0.137
6    -2.632    -0.787     0.077
8    -3.644    -1.471     0.174
6    -4.012     1.223     0.247
Cl[SiH-2]12(Oc3[n+](O2)cccc3)Oc2[n+](O1)cccc2
17     0.922     2.726    -0.331
14    -0.036     0.937     0.630
8     0.527    -0.028    -0.841
6     1.676    -0.610    -0.657
7     2.219    -0.408     0.563
8     1.478     0.364     1.390
6     3.413    -0.924     0.954
6     4.111    -1.687     0.054
6     3.582    -1.919    -1.217
6     2.368    -1.384    -1.580
8    -0.895    -0.579     1.193
6    -2.056    -0.740     0.583
7    -2.400     0.269    -0.246
8    -1.518     1.286    -0.316
6    -3.565     0.265    -0.949
6    -4.428    -0.801    -0.789
6    -4.086    -1.848     0.078
6    -2.898    -1.817     0.758
Cc1nc2cc[n-][n+]2c2-c3c(CCc12)cccc3
6    -2.481     3.020    -0.404
6    -1.966     1.622    -0.186
7    -2.878     0.668    -0.141
6    -2.435    -0.600     0.014
6    -3.102    -1.802     0.129
6    -2.101    -2.769     0.267
7    -0.862    -2.238     0.243
7    -1.078    -0.906     0.084
6    -0.111     0.078     0.017
6     1.329    -0.238    -0.019
6     2.225     0.797     0.325
6     1.664     2.126     0.743
6     0.450     2.491    -0.099
6    -0.573     1.372    -0.075
6     3.587     0.568     0.253
6     4.079    -0.649    -0.182
6     3.209    -1.662    -0.545
6     1.844    -1.467    -0.456
Cc1n[nH]c2c1cc1CCc3c(-c1n2)cccc3
6    -4.857    -1.135     0.045
6    -3.739    -0.149     0.018
7    -3.983     1.148    -0.078
7    -2.759     1.791    -0.123
6    -1.740     0.870    -0.067
6    -2.334    -0.396     0.043
6    -1.482    -1.495     0.158
6    -0.115    -1.274     0.133
6     0.885    -2.385     0.332
6     2.186    -2.146    -0.420
6     2.720    -0.758    -0.177
6     1.824     0.308    -0.012
6     0.364     0.058    -0.004
7    -0.429     1.136    -0.090
6     2.316     1.608     0.162
6     3.681     1.846     0.213
6     4.569     0.788     0.063
6     4.086    -0.492    -0.147
Cc1n[nH]c2c1cc1-c3ccccc3CCc1n2
6     3.788     2.505     0.409
6     3.335     1.098     0.159
7     4.246     0.148     0.070
7     3.575    -1.049    -0.109
6     2.220    -0.824    -0.129
6     2.019     0.546     0.019
6     0.695     1.035     0.025
6    -0.332     0.097    -0.096
6    -1.791     0.427    -0.087
6    -2.315     1.659    -0.496
6    -3.674     1.936    -0.401
6    -4.545     0.980     0.090
6    -4.057    -0.267     0.446
6    -2.702    -0.562     0.349
6    -2.183    -1.950     0.634
6    -1.078    -2.295    -0.348
6     0.021    -1.280    -0.231
7     1.266    -1.762    -0.256
Cc1ccc2c3c1-c1cnncc1-c3c(cc2)C
6     0.179    -3.762    -0.060
6     0.827    -2.411    -0.004
6     2.248    -2.389    -0.072
6     3.001    -1.239    -0.070
6     2.346     0.012    -0.036
6     0.948     0.001     0.005
6     0.166    -1.185     0.073
6    -1.241    -0.713     0.119
6    -2.511    -1.313     0.337
7    -3.650    -0.641     0.191
7    -3.640     0.626    -0.268
6    -2.487     1.286    -0.389
6    -1.241     0.691    -0.067
6     0.150     1.179    -0.038
6     0.793     2.417     0.052
6     2.215     2.414     0.034
6     2.980     1.275    -0.024
6     0.129     3.754     0.233
Cc1ccc2c(c1)cc1c(n2)[nH]c2c1cccc2
6     5.407     1.475    -0.038
6     4.131     0.669    -0.002
6     4.173    -0.744    -0.047
6     3.039    -1.500    -0.035
6     1.752    -0.887    -0.003
6     1.695     0.539     0.032
6     2.909     1.276     0.047
6     0.425     1.179     0.037
6    -0.693     0.370     0.022
6    -0.501    -1.054     0.020
7     0.649    -1.697     0.007
7    -1.729    -1.659     0.027
6    -2.718    -0.693     0.013
6    -2.127     0.592     0.016
6    -2.943     1.720    -0.010
6    -4.316     1.554    -0.037
6    -4.878     0.281    -0.043
6    -4.096    -0.863    -0.015
Cc1ccc2c(c1)CN1CN2Cc2c1cccc2
6     4.556    -1.706    -0.631
6     3.362    -0.816    -0.430
6     3.193     0.336    -1.200
6     2.118     1.181    -0.981
6     1.182     0.889     0.015
6     1.309    -0.287     0.770
6     2.406    -1.114     0.538
6     0.251    -0.669     1.795
7    -0.958     0.170     1.670
6    -0.527     1.557     1.537
7     0.117     1.821     0.246
6    -0.923     1.756    -0.799
6    -1.845     0.565    -0.607
6    -1.788    -0.206     0.560
6    -2.576    -1.360     0.670
6    -3.446    -1.716    -0.346
6    -3.552    -0.929    -1.504
6    -2.739     0.198    -1.619
Cc1cc2nc3-c([nH]c2cc1C)nc(=O)[nH]c3=O
6     4.887     1.448    -0.007
6     3.587     0.642    -0.019
6     2.374     1.290    -0.035
6     1.185     0.594    -0.016
7     0.004     1.297    -0.010
6    -1.107     0.617    -0.025
6    -1.194    -0.810    -0.030
7    -0.003    -1.503     0.028
6     1.217    -0.826     0.011
6     2.456    -1.461     0.032
6     3.634    -0.767     0.030
6     4.933    -1.511     0.015
7    -2.297    -1.493    -0.059
6    -3.489    -0.815    -0.014
8    -4.556    -1.402     0.033
7    -3.499     0.564    -0.011
6    -2.392     1.344     0.005
8    -2.449     2.588     0.053
Cc1cc(c2n1[BH-](F)n1c(C)cc(c1[C+]2C)C)C
6     2.899     2.486    -0.218
6     2.525     1.044    -0.133
6     3.380    -0.066    -0.037
6     2.585    -1.208     0.032
6     1.222    -0.776    -0.029
7     1.236     0.623    -0.124
5     0.001     1.530    -0.328
9    -0.034     2.502     0.692
7    -1.233     0.616    -0.195
6    -2.521     1.029    -0.129
6    -2.916     2.465    -0.161
6    -3.371    -0.081     0.004
6    -2.574    -1.223     0.015
6    -1.218    -0.785    -0.091
6     0.007    -1.471    -0.027
6     0.011    -2.974     0.065
6    -3.107    -2.622     0.122
6     3.126    -2.600     0.160
Cc1cc(c2n1[B-](F)(F)n1c([CH-]2)c(cc1C)C)C
6    -2.992     2.127     0.014
6    -2.544     0.706    -0.018
6    -3.380    -0.448    -0.008
6    -2.550    -1.558     0.005
6    -1.220    -1.075    -0.003
7    -1.240     0.315    -0.004
5     0.015     1.240     0.011
9     0.017     2.044    -1.151
9     0.009     2.062     1.115
7     1.265     0.312     0.009
6     1.218    -1.091    -0.001
6    -0.003    -1.740    -0.010
6     2.531    -1.574    -0.025
6     3.394    -0.468    -0.054
6     2.571     0.694     0.001
6     2.961     2.126     0.077
6     2.913    -3.044     0.030
6    -2.982    -2.998     0.033
Cc1cc(c2n1[B-](F)(F)n1c([CH+]2)c(cc1C)C)C
6    -2.926    -2.140    -0.087
6    -2.531    -0.689    -0.027
6    -3.376     0.429    -0.022
6    -2.561     1.549     0.001
6    -1.215     1.103     0.020
7    -1.242    -0.295    -0.002
5    -0.004    -1.209     0.037
9    -0.009    -2.054    -1.059
9    -0.009    -1.970     1.188
7     1.236    -0.309     0.001
6     1.222     1.095     0.001
6     0.004     1.783     0.014
6     2.581     1.543    -0.018
6     3.381     0.412    -0.027
6     2.522    -0.706    -0.023
6     2.913    -2.146    -0.056
6     3.100     2.952    -0.009
6    -3.075     2.971    -0.005
Cc1c2CCc3c(-c2nc2[n+]1[n-]cc2)cccc3
6     2.467     2.512    -0.291
6     1.688     1.248    -0.156
6     0.331     1.101    -0.150
6    -0.614     2.261    -0.287
6    -1.870     2.053     0.551
6    -2.502     0.720     0.244
6    -1.686    -0.376    -0.050
6    -0.222    -0.228    -0.056
7     0.514    -1.319     0.026
6     1.857    -1.164     0.059
7     2.424     0.105    -0.029
7     3.779     0.065     0.046
6     4.060    -1.241     0.204
6     2.917    -2.036     0.216
6    -2.276    -1.614    -0.325
6    -3.650    -1.768    -0.300
6    -4.457    -0.682     0.014
6    -3.879     0.554     0.277
C[Si](C#Cc1ccc(cc1)C#C[Si](C)(C)C)(C)C
6     6.423     0.272     1.729
14     5.873     0.095    -0.039
6     4.046    -0.117    -0.038
6     2.847    -0.202     0.005
6     1.414    -0.202     0.058
6     0.759     1.013     0.060
6    -0.625     1.106     0.088
6    -1.387    -0.084     0.080
6    -0.736    -1.312     0.084
6     0.663    -1.420     0.088
6    -2.829    -0.034     0.061
6    -4.033     0.009     0.032
14    -5.881     0.079    -0.048
6    -6.456    -1.410    -0.995
6    -6.377     1.659    -0.888
6    -6.576     0.076     1.676
6     6.602    -1.400    -0.853
6     6.285     1.641    -0.982
C[Si](C#Cc1ccc(cc1)C#C[Si](C)(C)C)(C)C
6    -6.472    -0.156     1.796
14    -5.925    -0.001    -0.001
6    -4.068     0.025    -0.048
6    -2.856     0.017    -0.051
6    -1.408     0.014    -0.029
6    -0.691     1.249    -0.035
6     0.701     1.222    -0.011
6     1.408    -0.014     0.029
6     0.691    -1.249     0.035
6    -0.701    -1.222     0.011
6     2.856    -0.017     0.051
6     4.068    -0.026     0.048
14     5.925     0.001     0.001
6     6.574    -1.601     0.721
6     6.470     1.496     1.000
6     6.472     0.156    -1.796
6    -6.574     1.601    -0.721
6    -6.470    -1.496    -1.000
C[C@]12c3ccc4[C@@]2(C)c(ccc1ccc3)ccc4
6     0.512    -0.023    -1.894
6     0.682    -0.006    -0.331
6     1.434     1.269     0.018
6     0.689     2.461     0.046
6    -0.689     2.456    -0.009
6    -1.444     1.272    -0.011
6    -0.692     0.002     0.366
6    -0.523     0.008     1.911
6    -1.435    -1.268    -0.004
6    -0.697    -2.441    -0.015
6     0.707    -2.463     0.059
6     1.441    -1.275     0.032
6     2.833    -1.198     0.086
6     3.535     0.004     0.102
6     2.805     1.216     0.093
6    -2.820    -1.208    -0.118
6    -3.528    -0.009    -0.189
6    -2.809     1.202    -0.142
C[C@]12CCC[C@H]2[C@H]2[C@H](CC1)c1ccccc1CC2
6     2.540    -0.902    -1.675
6     2.552    -0.794    -0.141
6     3.994    -0.585     0.341
6     4.329     0.886     0.013
6     2.975     1.608    -0.052
6     1.956     0.520     0.368
6     0.503     0.689    -0.011
6    -0.321    -0.517     0.516
6     0.282    -1.863     0.141
6     1.788    -1.958     0.476
6    -1.788    -0.354     0.160
6    -2.643    -1.461     0.185
6    -4.016    -1.317    -0.015
6    -4.511    -0.055    -0.220
6    -3.701     1.050    -0.316
6    -2.325     0.919    -0.129
6    -1.479     2.172    -0.156
6    -0.134     1.962     0.514
C[C@H]1CC[C@]23[C@H](C1)C(C)(C)CCC[C@]2(C3(Cl)Cl)C
6     0.138    -4.120    -0.385
6     0.028    -2.623    -0.114
6     0.175    -2.301     1.371
6    -0.022    -0.823     1.699
6    -0.015     0.036     0.446
6     1.108    -0.319    -0.531
6     1.051    -1.819    -0.878
6     2.523     0.211    -0.087
6     3.382     0.399    -1.342
6     3.285    -0.736     0.859
6     2.404     1.554     0.669
6     1.704     2.724     0.013
6     0.253     2.473    -0.409
6    -0.471     1.505     0.497
6    -1.351     0.458    -0.117
17    -2.848    -0.030     0.681
17    -1.662     0.454    -1.872
6    -0.878     2.129     1.825
C[C@H]1CCC[C@]2([C@H]1CC[C@]13[C@@H]2C[C@H](CC1)C=C3)C
6     3.533     1.114     1.100
6     3.036     0.749    -0.315
6     3.633    -0.599    -0.773
6     2.940    -1.807    -0.164
6     1.446    -1.782    -0.465
6     0.757    -0.523     0.079
6     1.486     0.733    -0.460
6     0.801     2.006     0.032
6    -0.605     2.096    -0.553
6    -1.466     0.864    -0.258
6    -0.690    -0.476    -0.518
6    -1.593    -1.669    -0.109
6    -2.984    -1.148     0.326
6    -3.550    -0.428    -0.911
6    -2.686     0.826    -1.244
6    -2.779    -0.187     1.473
6    -2.008     0.845     1.144
6     0.730    -0.613     1.614
C[C@@H]1Oc2ccccc2-c2c(O[C@H]1C)cccc2
6    -0.437     3.285     1.455
6    -0.495     2.206     0.400
8    -0.741     0.967     1.110
6    -1.476     0.006     0.439
6    -2.849     0.110     0.386
6    -3.586    -0.899    -0.217
6    -2.948    -1.976    -0.785
6    -1.553    -2.095    -0.740
6    -0.815    -1.098    -0.090
6     0.663    -1.177     0.032
6     1.462    -0.175    -0.478
8     0.858     0.884    -1.150
6     0.790     2.115    -0.390
6     0.903     3.262    -1.405
6     2.843    -0.229    -0.398
6     3.416    -1.303     0.259
6     2.646    -2.283     0.840
6     1.280    -2.218     0.746
C[C@@H]1CCC[N@@H+]2[C@@H]1c1oc3c(c1CC2)cccc3
6     1.900    -1.850     1.409
6     2.224    -1.539    -0.046
6     3.722    -1.381    -0.296
6     4.326    -0.106     0.220
6     3.558     1.105    -0.288
7     2.121     0.991     0.071
6     1.502    -0.258    -0.541
6     0.031    -0.135    -0.244
8    -0.788    -1.239    -0.443
6    -2.073    -0.775    -0.190
6    -2.048     0.574     0.150
6    -0.654     0.958     0.108
6     0.008     2.267     0.321
6     1.396     2.243    -0.295
6    -3.250     1.235     0.355
6    -4.423     0.533     0.221
6    -4.412    -0.844    -0.075
6    -3.230    -1.530    -0.301
CN1c2ccccc2N2[PH2]1N(C)c1c2cccc1
6    -2.379    -2.652    -0.304
7    -1.575    -1.489     0.033
6    -2.131    -0.223    -0.083
6    -3.407     0.096    -0.503
6    -3.763     1.435    -0.586
6    -2.860     2.420    -0.243
6    -1.589     2.113     0.197
6    -1.213     0.781     0.274
7     0.006     0.221     0.654
15    -0.013    -1.564     0.696
7     1.454    -1.523    -0.160
6     2.130    -2.684    -0.686
6     2.090    -0.286    -0.169
6     1.268     0.728     0.325
6     1.751     2.017     0.457
6     3.053     2.274     0.012
6     3.841     1.282    -0.505
6     3.377    -0.012    -0.595
CN1CC[C@@H]2[C@H]1c1c(OC2)ccc2c1cccc2
6    -1.034     2.338    -1.289
7    -1.829     1.251    -0.750
6    -3.163     1.714    -0.363
6    -3.678     0.748     0.714
6    -2.477    -0.242     0.910
6    -1.275     0.591     0.445
6    -0.070    -0.275     0.160
6    -0.240    -1.621    -0.071
8    -1.437    -2.260     0.008
6    -2.605    -1.446    -0.007
6     0.838    -2.476    -0.380
6     2.094    -1.980    -0.431
6     2.349    -0.630    -0.143
6     1.266     0.233     0.174
6     1.585     1.561     0.533
6     2.871     2.004     0.546
6     3.922     1.160     0.196
6     3.664    -0.127    -0.132
CN1CCOCc2c(-c3c(C1)cccc3)csc2
6     2.674     2.327    -1.649
7     2.540     1.125    -0.780
6     2.572     1.414     0.648
6     1.630     2.532     1.136
8     0.283     2.337     0.685
6    -0.456     1.374     1.486
6    -1.464     0.709     0.622
6    -1.269    -0.520    -0.083
6    -0.044    -1.387     0.020
6     1.203    -0.947    -0.463
6     1.413     0.336    -1.233
6     2.293    -1.818    -0.329
6     2.206    -3.043     0.296
6     0.968    -3.477     0.756
6    -0.146    -2.634     0.616
6    -2.356    -0.941    -0.728
16    -3.680     0.167    -0.579
6    -2.738     1.206     0.447
CN1CCC[C@]21C(=O)c1c3c2cccc3ccc1
6    -1.869    -0.079     2.183
7    -2.210    -0.502     0.826
6    -3.524    -0.090     0.360
6    -3.523    -0.569    -1.080
6    -2.065    -0.306    -1.537
6    -1.236    -0.154    -0.212
6    -0.701     1.315    -0.131
8    -1.403     2.304    -0.166
6     0.769     1.268    -0.056
6     1.140    -0.083    -0.058
6     0.050    -0.956    -0.108
6     0.300    -2.294    -0.070
6     1.646    -2.738    -0.026
6     2.699    -1.889    -0.002
6     2.483    -0.498    -0.008
6     3.447     0.521     0.018
6     3.088     1.829     0.003
6     1.740     2.239    -0.018
CC1c2cc(C)ccc2N(c2c1cc(C)cc2)C
6     0.025    -1.419     2.161
6     0.010    -1.407     0.615
6     1.250    -0.632     0.147
6     2.446    -1.280    -0.167
6     3.614    -0.594    -0.492
6     4.895    -1.352    -0.784
6     3.547     0.793    -0.527
6     2.377     1.469    -0.229
6     1.209     0.765     0.121
7    -0.002     1.424     0.430
6    -1.214     0.766     0.111
6    -1.243    -0.650     0.147
6    -2.446    -1.291    -0.156
6    -3.616    -0.602    -0.491
6    -4.912    -1.344    -0.763
6    -3.548     0.788    -0.540
6    -2.375     1.459    -0.234
6    -0.016     2.870     0.579
CC1=[N+]2C(=Cc3n([B-]2(F)F)c(C)cc3C)C(=C1)C
6    -2.522     2.420     0.138
6    -2.377     0.930     0.108
7    -1.148     0.366     0.038
6    -1.277    -1.066    -0.015
6    -0.214    -1.893    -0.027
6     1.079    -1.220    -0.044
7     1.175     0.177    -0.019
5    -0.009     1.161    -0.115
9     0.297     1.778    -1.252
9     0.364     1.973     0.993
6     2.426     0.600     0.048
6     3.115     1.880     0.068
6     3.077    -0.503     0.049
6     2.407    -1.719     0.069
6     2.555    -3.089     0.066
6    -2.685    -1.294     0.005
6    -3.287    -0.043     0.092
6    -3.367    -2.615    -0.067
CC1=Cc2cc(C)c3c([n+]2[B-](O1)(F)F)nccc3
6    -4.414     1.269    -0.179
6    -2.963     0.892    -0.051
6    -1.937     1.780     0.050
6    -0.570     1.355     0.050
6     0.485     2.324     0.061
6     1.801     1.971     0.019
6     2.896     3.015    -0.021
6     2.121     0.570    -0.003
6     1.064    -0.379     0.009
7    -0.276     0.023     0.024
5    -1.442    -1.065     0.036
8    -2.750    -0.416    -0.079
9    -1.325    -1.940    -1.044
9    -1.393    -1.777     1.228
7     1.268    -1.718    -0.016
6     2.523    -2.162    -0.059
6     3.659    -1.305    -0.065
6     3.436     0.041    -0.040
CC1(C)COC2=[N+]1[BH-]1CC[BH-]2C2=[N+]1C(C)(C)CO2
6    -3.283     0.733     1.226
6    -2.711     0.810    -0.159
6    -2.939     2.192    -0.758
6    -3.252    -0.268    -1.084
8    -2.357    -1.420    -0.861
6    -1.221    -0.920    -0.341
7    -1.256     0.356    -0.084
5    -0.000     0.922     0.705
6     0.018     0.045     2.106
6    -0.018    -1.472     1.793
5     0.004    -1.809     0.157
6     1.257    -0.942    -0.307
7     1.269     0.346    -0.104
6     2.672     0.843    -0.197
6     3.235     0.994     1.207
6     2.850     2.126    -0.988
6     3.304    -0.338    -0.931
8     2.409    -1.449    -0.735
CC(C#Cc1cccc(c1)C#CC(O)(C)C)(O)C
6     5.272    -1.416     1.419
6     4.887    -0.891     0.056
6     3.585    -0.203     0.122
6     2.485     0.266     0.114
6     1.212     0.916     0.049
6     1.183     2.316    -0.029
6     0.002     3.037    -0.082
6    -1.191     2.327    -0.035
6    -1.217     0.936     0.047
6    -0.007     0.223     0.060
6    -2.474     0.256     0.050
6    -3.529    -0.297     0.019
6    -4.844    -0.954    -0.094
8    -5.426    -1.124     1.202
6    -5.779    -0.079    -0.888
6    -4.689    -2.319    -0.733
8     4.796    -1.991    -0.866
6     5.943     0.029    -0.522
C1[C@@H]2C[C@@H]3[C@@H]4[C@H]1[C@@H]1[C@]5(C2)[C@H]3[C@@H]2[C@H](C4)[C@H]1C[C@H](C5)C2
6    -2.556     0.120     1.180
6    -2.525     1.068    -0.014
6    -2.503     0.206    -1.284
6    -1.251    -0.625    -1.265
6    -1.233    -1.562    -0.045
6    -1.278    -0.713     1.235
6    -0.016     0.190     1.410
6     0.005     1.123     0.133
6    -1.270     1.972     0.006
6     0.004     0.239    -1.165
6     1.230    -0.655    -1.250
6     1.219    -1.565    -0.014
6    -0.000    -2.441    -0.038
6     1.288    -0.691     1.265
6     2.602     0.103     1.121
6     2.524     1.066    -0.042
6     1.289     1.948     0.084
6     2.469     0.217    -1.317
C1NCCOCCOCCNCCOCCOC1
6    -2.554    -1.601     0.629
7    -3.882    -1.369     0.024
6    -4.416    -0.028     0.211
6    -3.698     1.046    -0.607
8    -2.409     1.276    -0.056
6    -1.989     2.559    -0.027
6    -0.629     2.660     0.629
8     0.355     2.226    -0.228
6     1.602     2.039     0.419
6     2.554     1.601    -0.629
7     3.882     1.369    -0.024
6     4.416     0.028    -0.211
6     3.698    -1.046     0.607
8     2.409    -1.276     0.056
6     1.989    -2.559     0.027
6     0.629    -2.660    -0.629
8    -0.355    -2.226     0.228
6    -1.602    -2.039    -0.419
C1CSC2=C(S1)S/C(=C/1\SC3=C(S1)SCCS3)/S2
6    -5.646    -0.680     1.059
6    -5.846     0.558     0.185
16    -4.481     1.739     0.310
6    -3.132     0.666    -0.008
6    -3.117    -0.667    -0.063
16    -4.389    -1.802     0.375
16    -1.606    -1.430    -0.565
6    -0.671     0.063    -0.468
6     0.681     0.059    -0.474
16     1.629    -1.437    -0.553
6     3.070    -0.665     0.076
6     3.093     0.671     0.139
16     1.664     1.497    -0.487
16     4.434     1.622     0.714
6     5.796     0.680    -0.018
6     5.754    -0.712    -0.148
16     4.400    -1.690     0.581
16    -1.645     1.512    -0.479
C1=C[C-]=C=C[C-]=C=C[C-]=C=C[C-]=C=C[C-]=C=C[C-]=1
6     3.262    -1.549     0.019
6     2.774    -2.845     0.032
6     1.405    -3.045     0.027
6     0.208    -3.271    -0.004
6    -1.117    -3.646    -0.040
6    -2.123    -2.705    -0.032
6    -3.035    -1.894    -0.002
6    -4.036    -0.937     0.057
6    -3.655     0.395     0.021
6    -3.262     1.549    -0.019
6    -2.774     2.845    -0.032
6    -1.405     3.045    -0.027
6    -0.208     3.271     0.004
6     1.117     3.646     0.040
6     2.123     2.705     0.032
6     3.035     1.894     0.002
6     4.036     0.937    -0.057
6     3.655    -0.395    -0.021
C1=CSC(=C2c3cccnc3-c3c2cccn3)S1
6     4.045    -0.675    -0.007
6     4.045     0.672     0.033
16     2.492     1.474     0.039
6     1.516     0.028    -0.001
6     0.151     0.012    -0.007
6    -0.751     1.174    -0.001
6    -0.540     2.550    -0.008
6    -1.665     3.364    -0.037
6    -2.937     2.809    -0.033
7    -3.173     1.485     0.002
6    -2.086     0.721     0.005
6    -2.058    -0.739     0.019
6    -0.704    -1.179    -0.001
6    -0.478    -2.544    -0.012
6    -1.584    -3.389     0.006
6    -2.854    -2.855     0.022
7    -3.128    -1.541     0.030
16     2.470    -1.431    -0.044
C1=CSC(=C2Sc3c(S2)cc2c(c3)nccn2)S1
6     5.115     0.699     0.567
6     5.130    -0.648     0.579
16     3.697    -1.465    -0.039
6     2.719    -0.010    -0.084
6     1.376    -0.013    -0.150
16     0.446     1.470    -0.244
6    -1.119     0.706    -0.070
6    -1.129    -0.721    -0.084
16     0.439    -1.495    -0.193
6    -2.306    -1.422    -0.038
6    -3.522    -0.707     0.045
6    -3.513     0.710     0.094
6    -2.288     1.412     0.022
7    -4.671     1.425     0.182
6    -5.779     0.719     0.205
6    -5.793    -0.688     0.142
7    -4.696    -1.409     0.066
16     3.671     1.469    -0.093
C1=CS/C(=C\2/SC3=C(S2)S/C(=C/2\SC=CS2)/S3)/S1
6     6.302     0.741     0.052
6     6.155    -0.791     0.032
16     4.688    -1.466    -0.009
6     3.821     0.006    -0.017
6     2.507     0.024    -0.023
16     1.508     1.498    -0.044
6    -0.042     0.786     0.021
6     0.042    -0.787    -0.021
16     1.538    -1.478    -0.027
16    -1.508    -1.498     0.044
6    -2.507    -0.024     0.024
6    -3.821    -0.006     0.017
16    -4.781    -1.452    -0.000
6    -6.302    -0.741    -0.053
6    -6.155     0.792    -0.032
16    -4.688     1.466     0.009
16    -1.538     1.477     0.027
16     4.781     1.452     0.000
C/C/1=C\CC[C@@]2(C)O[C@@H]2[C@@H]2[C@@H](CC1)C(=C)C(=O)O2
6    -2.662     1.952     1.441
6    -2.066     1.818     0.067
6    -2.495     0.977    -0.875
6    -3.513    -0.124    -0.745
6    -2.837    -1.510    -0.867
6    -1.660    -1.597     0.073
6    -1.978    -1.539     1.540
8    -0.631    -2.593    -0.226
6    -0.352    -1.190    -0.467
6     0.692    -0.461     0.327
6     1.043     0.918    -0.313
6     0.442     2.133     0.428
6    -0.857     2.690    -0.182
6     2.553     0.886    -0.320
6     3.482     1.796    -0.649
6     3.003    -0.450     0.103
8     4.121    -0.889     0.216
8     1.918    -1.247     0.340
Brc1c2cccc3c2c2c(c1Br)cccc2cc3
35     2.241    -1.632     0.016
6     0.602    -0.671    -0.016
6    -0.618    -1.433    -0.022
6    -0.651    -2.826    -0.013
6    -1.852    -3.529    -0.015
6    -3.066    -2.842     0.012
6    -3.075    -1.445     0.018
6    -1.850    -0.718    -0.026
6    -1.852     0.705    -0.029
6    -0.633     1.435    -0.022
6     0.601     0.674    -0.021
35     2.227     1.644    -0.008
6    -0.681     2.835     0.006
6    -1.890     3.511     0.059
6    -3.087     2.821     0.043
6    -3.089     1.428    -0.031
6    -4.292     0.657    -0.041
6    -4.295    -0.684     0.046
c1ccc2c(n1)c1ncccc1c1c2[nH]cn1
6     2.931    -1.877    -0.025
6     3.582    -0.655    -0.049
6     2.843     0.493    -0.028
6     1.445     0.402     0.026
6     0.864    -0.897     0.027
7     1.612    -2.009     0.002
6    -0.596    -1.057     0.026
7    -1.071    -2.333     0.043
6    -2.382    -2.475     0.006
6    -3.312    -1.442    -0.043
6    -2.828    -0.157    -0.051
6    -1.443     0.053     0.002
6    -0.843     1.353     0.035
6     0.522     1.512     0.052
7     0.724     2.886     0.018
6    -0.517     3.457    -0.025
7    -1.493     2.563    -0.021
c1ccc2c(c1)nc1c(n2)[nH]c2c1cccc2
6     4.237     1.111    -0.025
6     4.470    -0.272    -0.059
6     3.430    -1.147    -0.036
6     2.103    -0.681     0.010
6     1.867     0.722     0.039
6     2.965     1.597     0.026
7     0.594     1.254     0.053
6    -0.360     0.356     0.027
6    -0.107    -1.064     0.012
7     1.076    -1.609     0.020
7    -1.306    -1.736    -0.004
6    -2.335    -0.793     0.006
6    -1.796     0.505     0.001
6    -2.659     1.604    -0.038
6    -4.013     1.395    -0.044
6    -4.523     0.107    -0.009
6    -3.705    -1.003     0.010
c1ccc2c(c1)ccc1c2[cH-]c2[n+]1cccc2
6    -4.468     0.198    -0.005
6    -3.868     1.465     0.043
6    -2.503     1.583     0.045
6    -1.666     0.446    -0.015
6    -2.277    -0.846    -0.049
6    -3.690    -0.927    -0.038
6    -1.464    -2.044    -0.032
6    -0.096    -1.948     0.039
6     0.493    -0.675     0.034
6    -0.223     0.526    -0.020
6     0.742     1.591    -0.026
6     2.020     0.998     0.016
7     1.854    -0.382     0.039
6     2.916    -1.259     0.035
6     4.178    -0.779    -0.002
6     4.396     0.622    -0.039
6     3.347     1.494    -0.032
c1ccc2c(c1)cc1c(c2)sc2c1cccc2
6     4.492    -1.227     0.037
6     4.748     0.159     0.087
6     3.719     1.053     0.058
6     2.364     0.616    -0.008
6     2.112    -0.790    -0.031
6     3.220    -1.681    -0.012
6     0.786    -1.260    -0.059
6    -0.266    -0.383    -0.056
6     0.001     1.014    -0.038
6     1.278     1.536    -0.035
16    -1.474     1.962    -0.023
6    -2.459     0.517     0.002
6    -1.692    -0.663    -0.044
6    -2.344    -1.891    -0.051
6    -3.719    -1.941     0.018
6    -4.459    -0.765     0.106
6    -3.843     0.467     0.087
c1ccc2c(c1)cc1c(c2)[nH]c2c1cccc2
6    -4.379     1.099    -0.013
6    -4.606    -0.289     0.074
6    -3.553    -1.159     0.059
6    -2.216    -0.688    -0.003
6    -1.977     0.720    -0.036
6    -3.102     1.592    -0.067
6    -0.646     1.224    -0.006
6     0.399     0.321     0.004
6     0.145    -1.083    -0.015
6    -1.124    -1.596    -0.014
7     1.401    -1.780    -0.050
6     2.435    -0.787    -0.003
6     1.850     0.493     0.017
6     2.675     1.611     0.016
6     4.053     1.435     0.033
6     4.605     0.155     0.023
6     3.807    -0.972    -0.010
c1ccc2c(c1)c1ccccc1c1c2c[nH]c1
6     2.877    -2.189     0.031
6     3.554    -0.976     0.068
6     2.849     0.202     0.049
6     1.449     0.209    -0.011
6     0.761    -0.995    -0.032
6     1.493    -2.209    -0.020
6    -0.707    -1.042    -0.044
6    -1.414    -2.260    -0.092
6    -2.778    -2.299    -0.045
6    -3.492    -1.115     0.081
6    -2.840     0.089     0.100
6    -1.438     0.150     0.013
6    -0.736     1.398     0.005
6     0.707     1.431    -0.037
6     1.049     2.791    -0.068
7    -0.115     3.529    -0.001
6    -1.200     2.698     0.004
c1ccc2c(c1)c1ccccc1c1c2[nH]cn1
6    -3.020     2.008    -0.038
6    -3.627     0.774     0.080
6    -2.864    -0.366     0.102
6    -1.459    -0.298     0.009
6    -0.838     0.982    -0.068
6    -1.668     2.105    -0.110
6     0.624     1.109    -0.069
6     1.283     2.343     0.034
6     2.643     2.432     0.114
6     3.419     1.296     0.102
6     2.829     0.069    -0.021
6     1.435    -0.047    -0.086
6     0.779    -1.319    -0.093
6    -0.589    -1.433    -0.010
7    -0.835    -2.808     0.077
6     0.405    -3.414     0.042
7     1.392    -2.544    -0.066
c1ccc2c(c1)c1[nH]c3c(c1cc2)cccc3
6    -3.744    -1.606    -0.016
6    -4.457    -0.389    -0.026
6    -3.773     0.809    -0.010
6    -2.348     0.846    -0.014
6    -1.631    -0.398    -0.009
6    -2.362    -1.604    -0.009
6    -0.211    -0.306     0.012
7     0.686    -1.358     0.016
6     1.988    -0.865     0.029
6     1.933     0.559     0.012
6     0.513     0.892     0.021
6    -0.199     2.140     0.055
6    -1.592     2.076     0.022
6     3.150     1.265    -0.061
6     4.351     0.584    -0.059
6     4.381    -0.844    -0.004
6     3.201    -1.575     0.040
c1ccc2c(c1)P1(OC2)OCc2c1cccc2
6     3.146     1.809     0.778
6     3.981     1.245    -0.168
6     3.601     0.100    -0.862
6     2.349    -0.456    -0.557
6     1.493     0.096     0.391
6     1.922     1.250     1.055
15    -0.075    -0.935     0.601
8     0.515    -1.959    -0.576
6     1.773    -1.738    -1.156
8    -1.427    -2.084     0.648
6    -2.688    -1.666     0.211
6    -2.603    -0.148    -0.017
6    -1.310     0.340     0.185
6    -1.078     1.714    -0.043
6    -2.114     2.535    -0.427
6    -3.402     2.039    -0.618
6    -3.662     0.676    -0.417
c1ccc2c(c1)O[B-]1(O2)Oc2c(O1)cccc2
6    -4.571    -0.502    -0.350
6    -4.528     0.654     0.402
6    -3.318     1.222     0.798
6    -2.165     0.585     0.400
6    -2.206    -0.575    -0.373
6    -3.387    -1.163    -0.764
8    -0.943    -1.013    -0.655
5     0.018    -0.078    -0.033
8    -0.871     0.938     0.647
8     0.905     0.583    -1.019
6     2.183     0.353    -0.605
6     2.184    -0.432     0.555
8     0.908    -0.729     0.923
6     3.349    -0.765     1.192
6     4.547    -0.289     0.625
6     4.550     0.461    -0.527
6     3.348     0.816    -1.185
c1ccc2c(c1)N1CN(C2)c2c(C1)cccc2
6    -3.451     0.837     1.090
6    -3.497    -0.523     1.397
6    -2.534    -1.356     0.834
6    -1.550    -0.873    -0.032
6    -1.541     0.489    -0.358
6    -2.490     1.333     0.225
7    -0.601     1.031    -1.299
6     0.005    -0.038    -2.094
7     0.601    -1.077    -1.253
6    -0.499    -1.805    -0.599
6     1.531    -0.500    -0.325
6     1.539     0.863    -0.046
6     0.490     1.781    -0.645
6     2.534     1.379     0.790
6     3.509     0.573     1.368
6     3.458    -0.787     1.100
6     2.496    -1.321     0.271
c1ccc2c(c1)C=[N+]1[BH-](O2)Oc2c1cccc2
6    -4.168    -1.263    -0.198
6    -4.385     0.087    -0.529
6    -3.418     1.081    -0.480
6    -2.128     0.691    -0.046
6    -1.881    -0.658     0.241
6    -2.889    -1.620     0.172
6    -0.510    -1.208     0.334
7     0.428    -0.348     0.473
5     0.074     1.183     0.749
8    -1.122     1.588     0.028
8     1.313     1.716     0.147
6     2.254     0.750     0.005
6     1.797    -0.557     0.185
6     2.598    -1.675     0.004
6     3.936    -1.489    -0.348
6     4.383    -0.174    -0.481
6     3.592     0.976    -0.318
c1ccc2c(-c3cc4cccc[n+]4cc3C2)c1
6    -4.065    -1.421     0.016
6    -4.635    -0.163     0.055
6    -3.842     0.963     0.051
6    -2.467     0.826     0.009
6    -1.893    -0.455    -0.026
6    -0.426    -0.286    -0.064
6     0.600    -1.207    -0.086
6     1.958    -0.728    -0.029
6     3.051    -1.572     0.022
6     4.371    -1.101     0.089
6     4.519     0.304     0.035
6     3.469     1.118    -0.005
7     2.163     0.640    -0.015
6     1.107     1.538    -0.009
6    -0.143     1.115    -0.032
6    -1.421     1.903    -0.001
6    -2.705    -1.579    -0.006
c1ccc2[n+](c1)O[SiH2-2]1(O2)Oc2[n+](O1)cccc2
6    -4.208     1.089    -0.396
6    -3.746     1.612     0.820
6    -2.582     1.139     1.388
6    -1.863     0.133     0.742
7    -2.338    -0.332    -0.443
6    -3.484     0.107    -1.023
8    -1.573    -1.280    -1.028
14     0.014    -1.578    -0.156
8    -0.762    -0.416     1.154
8     0.573     0.119    -0.909
6     1.765     0.463    -0.546
7     2.373    -0.391     0.324
8     1.613    -1.429     0.733
6     3.655    -0.240     0.752
6     4.367     0.850     0.321
6     3.755     1.787    -0.527
6     2.464     1.595    -0.961
c1ccc2-c3sc4c([n+]3[BH2-]Oc2c1)cccc4
6     4.458    -0.241     0.031
6     3.811    -1.450     0.214
6     2.434    -1.490     0.216
6     1.694    -0.319     0.057
6     0.252    -0.301     0.021
16    -0.701    -1.727    -0.107
6    -2.143    -0.768    -0.075
6    -1.834     0.581     0.035
7    -0.445     0.813     0.069
5     0.352     2.222     0.331
8     1.670     2.032    -0.332
6     2.356     0.905    -0.122
6     3.756     0.925    -0.146
6    -2.849     1.521     0.148
6    -4.152     1.072     0.120
6    -4.459    -0.272    -0.029
6    -3.475    -1.206    -0.121
c1ccc2-c3oc4c([n+]3[BH2-]Oc2c1)cccc4
6    -4.284    -0.482    -0.014
6    -3.577    -1.667     0.117
6    -2.214    -1.647     0.131
6    -1.556    -0.423     0.046
6    -0.115    -0.299     0.034
8     0.684    -1.372    -0.053
6     1.963    -0.864    -0.059
6     1.885     0.529     0.025
7     0.519     0.837     0.082
5    -0.283     2.220     0.380
8    -1.638     1.960    -0.235
6    -2.257     0.777    -0.099
6    -3.650     0.728    -0.142
6     3.032     1.294     0.043
6     4.235     0.620    -0.002
6     4.292    -0.772    -0.050
6     3.165    -1.551    -0.085
c1ccc2-c3nc4c(n3CNc2c1)cccc4
6    -4.362    -0.340     0.141
6    -3.720    -1.579     0.053
6    -2.342    -1.613    -0.061
6    -1.597    -0.439    -0.060
6    -0.150    -0.429    -0.103
7     0.661    -1.468    -0.071
6     1.938    -0.923    -0.026
6     1.879     0.481    -0.027
7     0.518     0.775    -0.102
6    -0.078     2.102    -0.045
7    -1.516     1.981    -0.043
6    -2.238     0.818     0.006
6    -3.642     0.842     0.101
6     3.000     1.281     0.046
6     4.222     0.630     0.113
6     4.308    -0.775     0.093
6     3.175    -1.559     0.019
c1ccc2-c3cc4c(n3CCc2c1)cccc4
6    -4.430    -0.225     0.187
6    -3.823    -1.457     0.275
6    -2.446    -1.578     0.169
6    -1.648    -0.449    -0.064
6    -0.185    -0.513    -0.133
6     0.719    -1.542    -0.279
6     2.027    -0.967    -0.144
6     1.856     0.412     0.055
7     0.509     0.681     0.027
6    -0.109     1.976     0.225
6    -1.446     2.017    -0.485
6    -2.280     0.801    -0.177
6    -3.659     0.901    -0.026
6     2.937     1.272     0.248
6     4.197     0.715     0.237
6     4.387    -0.653     0.033
6     3.311    -1.504    -0.154
c1ccc(cc1)[I+]c1ccc2c(c1)cccc2
6    -3.914     2.656     0.376
6    -3.959     1.919    -0.798
6    -3.166     0.789    -0.941
6    -2.342     0.434     0.112
6    -2.265     1.161     1.290
6    -3.071     2.281     1.409
53    -1.152    -1.298    -0.080
6     0.704    -0.282    -0.087
6     0.709     0.967    -0.757
6     1.892     1.643    -0.849
6     3.097     1.082    -0.359
6     3.062    -0.189     0.300
6     1.810    -0.873     0.472
6     4.303    -0.736     0.744
6     5.482    -0.067     0.552
6     5.497     1.188    -0.092
6     4.333     1.743    -0.532
c1ccc(cc1)C#Cc1cccc2c1nsn2
6    -5.774     0.527     0.059
6    -4.786     1.531     0.097
6    -3.451     1.187     0.042
6    -3.029    -0.133    -0.042
6    -4.010    -1.112    -0.116
6    -5.353    -0.811    -0.058
6    -1.658    -0.484    -0.018
6    -0.483    -0.769    -0.018
6     0.924    -1.074     0.015
6     1.417    -2.354     0.034
6     2.826    -2.616     0.050
6     3.744    -1.617     0.027
6     3.266    -0.281    -0.001
6     1.882    -0.029     0.017
7     1.556     1.307     0.020
16     2.989     2.074    -0.030
7     4.022     0.834    -0.026
c1ccc(cc1)C#C[SiH2]C#Cc1ccccc1
6     5.594    -1.874    -0.023
6     4.566    -2.030    -0.882
6     3.519    -1.140    -0.926
6     3.515    -0.044    -0.075
6     4.565     0.116     0.807
6     5.603    -0.804     0.825
6     2.430     0.888    -0.114
6     1.496     1.656    -0.114
14     0.013     2.722     0.056
6    -1.381     1.528    -0.044
6    -2.353     0.822     0.026
6    -3.508    -0.042     0.063
6    -3.667    -0.976     1.074
6    -4.737    -1.846     1.056
6    -5.661    -1.796     0.056
6    -5.541    -0.848    -0.924
6    -4.468     0.024    -0.935
c1cc2c(s1)c1c([nH]2)c2c(s1)c1c([nH]2)ccs1
6     5.049     0.223    -0.011
6     4.340     1.381     0.023
6     2.943     1.110     0.056
6     2.625    -0.241     0.057
16     4.053    -1.204    -0.008
6     1.216    -0.340    -0.005
6     0.713     0.969    -0.029
7     1.779     1.867     0.006
6    -0.715     0.976    -0.018
6    -1.223    -0.326    -0.033
16    -0.014    -1.566    -0.016
6    -2.629    -0.231    -0.043
6    -2.940     1.122    -0.038
7    -1.769     1.882    -0.032
6    -4.333     1.382     0.018
6    -5.036     0.214     0.049
16    -4.047    -1.204     0.026
[BH2-]1Oc2c(O1)c1ccccc1c1c2cccc1
5    -0.008    -3.534     0.100
8     1.177    -2.619    -0.087
6     0.674    -1.351    -0.063
6    -0.682    -1.346     0.002
8    -1.199    -2.595     0.066
6    -1.437    -0.129    -0.007
6    -2.842    -0.143     0.012
6    -3.541     1.045     0.012
6    -2.856     2.273     0.002
6    -1.485     2.306    -0.021
6    -0.725     1.109    -0.031
6     0.733     1.095    -0.042
6     1.430    -0.161    -0.061
6     2.838    -0.150    -0.019
6     3.549     1.019     0.070
6     2.884     2.283     0.075
6     1.497     2.278     0.009
Oc1cccc2c1C(=O)c1ccccc1C2=O
8     2.765    -2.111     0.008
6     2.456    -0.796     0.053
6     3.519     0.099     0.180
6     3.310     1.452     0.196
6     2.015     1.987     0.086
6     0.917     1.114    -0.005
6     1.148    -0.293    -0.024
6     0.027    -1.247    -0.121
8     0.233    -2.458    -0.250
6    -1.354    -0.736    -0.039
6    -2.416    -1.639     0.017
6    -3.710    -1.161     0.161
6    -3.948     0.204     0.228
6    -2.899     1.107     0.132
6    -1.589     0.638     0.003
6    -0.477     1.629    -0.117
8    -0.744     2.798    -0.321
Oc1ccc2c3c1ccc1c3c(cc2)ccc1
8     3.631     1.374     0.004
6     2.712     0.402     0.011
6     3.087    -0.977    -0.040
6     2.117    -1.938    -0.047
6     0.801    -1.651    -0.002
6     0.403    -0.259     0.036
6     1.361     0.734     0.029
6     0.925     2.097     0.028
6    -0.370     2.407    -0.015
6    -1.369     1.433    -0.001
6    -0.968     0.068     0.028
6    -1.962    -0.963     0.027
6    -1.562    -2.353     0.038
6    -0.212    -2.642    -0.022
6    -3.329    -0.597     0.014
6    -3.712     0.709    -0.035
6    -2.761     1.701    -0.052
Oc1ccc2c(c1)C(=O)c1c(C2=O)cccc1
8    -4.568    -0.755     0.043
6    -3.327    -0.215     0.027
6    -3.209     1.152     0.044
6    -1.952     1.700     0.026
6    -0.829     0.887    -0.005
6    -0.969    -0.505    -0.020
6    -2.253    -1.071    -0.005
6     0.203    -1.424    -0.039
8     0.024    -2.620    -0.081
6     1.565    -0.809    -0.021
6     1.689     0.603    -0.038
6     0.516     1.501    -0.039
8     0.650     2.718    -0.040
6     2.944     1.179    -0.025
6     4.092     0.416     0.049
6     3.993    -0.958     0.104
6     2.725    -1.582     0.048
O[C@H]1CN2[C@@H](C1)C(=O)Nc1c(C2=O)cccc1
8     4.421     0.661    -0.524
6     3.166     0.215    -0.041
6     2.189     1.351     0.229
7     0.886     0.704     0.078
6     0.982    -0.561    -0.672
6     2.447    -0.618    -1.094
6     0.585    -1.685     0.279
8     1.382    -2.488     0.720
7    -0.731    -1.706     0.629
6    -1.717    -0.793     0.147
6    -1.533     0.595     0.115
6    -0.254     1.319     0.408
8    -0.274     2.454     0.881
6    -2.611     1.418    -0.223
6    -3.841     0.888    -0.571
6    -3.998    -0.480    -0.594
6    -2.961    -1.315    -0.243
OC1=C[C@H]2[C@@H]([C@H](C1)C)C(=O)C=CC12OCCO1
8     0.929     3.580     0.425
6     0.385     2.357     0.374
6     0.766     1.319     1.160
6     0.107    -0.038     1.023
6    -1.372     0.147     0.578
6    -1.383     0.917    -0.778
6    -0.742     2.299    -0.604
6    -2.746     1.049    -1.459
6    -2.053    -1.213     0.369
8    -3.239    -1.360     0.605
6    -1.233    -2.288    -0.181
6     0.082    -2.191    -0.326
6     0.883    -0.986     0.102
8     1.357    -0.347    -1.088
6     2.787    -0.413    -1.101
6     3.080    -1.549    -0.156
8     2.033    -1.429     0.808
OC1=CC(=O)[C@@]2(C(=C1)Oc1c2c(O)ccc1)C
8     4.301    -0.533    -0.633
6     3.020    -0.253    -0.322
6     2.530     1.081    -0.342
6     1.146     1.327    -0.023
8     0.658     2.438    -0.002
6     0.331     0.153     0.474
6     0.898    -1.245     0.181
6     2.191    -1.361    -0.109
8    -0.157    -2.056     0.375
6    -1.308    -1.369     0.057
6    -1.114     0.019     0.069
6    -2.158     0.898    -0.176
8    -1.950     2.242    -0.132
6    -3.422     0.410    -0.494
6    -3.642    -0.968    -0.534
6    -2.585    -1.855    -0.254
6     0.313     0.377     1.995
O=c1[nH]c(=O)c2c(c3c1cccc3)cccc2
8     1.585     2.155     1.565
6     1.014     1.552     0.686
7    -0.020     2.177    -0.035
6    -1.088     1.545    -0.672
8    -1.760     2.162    -1.475
6    -1.530     0.198    -0.204
6    -0.701    -0.884     0.115
6     0.758    -0.863    -0.114
6     1.544     0.251     0.180
6     2.931     0.184     0.012
6     3.526    -0.966    -0.459
6     2.756    -2.062    -0.764
6     1.393    -2.020    -0.596
6    -1.297    -2.041     0.620
6    -2.658    -2.144     0.785
6    -3.474    -1.097     0.415
6    -2.918     0.057    -0.082
O=CC#CC1c2ccccc2-c2c1cccc2
8     4.068    -0.505     1.497
6     4.067    -0.537     0.271
6     2.791    -0.403    -0.426
6     1.680    -0.273    -0.858
6     0.289    -0.077    -1.309
6    -0.248     1.220    -0.682
6     0.170     2.508    -0.899
6    -0.453     3.537    -0.193
6    -1.467     3.252     0.712
6    -1.887     1.951     0.933
6    -1.273     0.925     0.230
6    -1.505    -0.523     0.228
6    -0.625    -1.139    -0.667
6    -0.621    -2.499    -0.868
6    -1.519    -3.280    -0.147
6    -2.404    -2.682     0.744
6    -2.412    -1.309     0.938
O=C1c2ccccc2-c2c3c1cccc3n[nH]2
8     0.723    -2.844    -0.076
6     0.440    -1.644    -0.031
6     1.523    -0.595     0.013
6     2.840    -1.048     0.071
6     3.907    -0.167     0.084
6     3.669     1.200     0.013
6     2.375     1.686    -0.042
6     1.277     0.813    -0.026
6    -0.126     1.198    -0.046
6    -1.112     0.232    -0.028
6    -0.953    -1.157    -0.023
6    -2.117    -1.904     0.016
6    -3.377    -1.249     0.055
6    -3.526     0.121     0.056
6    -2.344     0.897     0.009
7    -2.152     2.249     0.010
7    -0.797     2.386    -0.027
O=C1c2ccccc2-c2c3c1cccc3[nH]n2
8     0.650     2.858     0.023
6     0.389     1.651    -0.005
6     1.498     0.631     0.002
6     2.820     1.092     0.005
6     3.880     0.213     0.002
6     3.638    -1.146     0.008
6     2.344    -1.644    -0.001
6     1.268    -0.759    -0.008
6    -0.105    -1.203    -0.019
6    -1.129    -0.242    -0.030
6    -0.989     1.148    -0.034
6    -2.175     1.853    -0.008
6    -3.418     1.179     0.011
6    -3.536    -0.204     0.018
6    -2.322    -0.922    -0.003
7    -1.982    -2.252     0.019
7    -0.616    -2.426     0.007
O=C1OC[C@H]2[C@H]1Cc1cc3OCOc3cc1C2
8    -4.158    -1.732    -0.175
6    -3.610    -0.675    -0.119
8    -4.315     0.467     0.069
6    -3.432     1.621    -0.002
6    -2.070     1.060     0.335
6    -2.154    -0.325    -0.270
6    -1.078    -1.261     0.263
6     0.259    -0.544     0.111
6     1.404    -1.353     0.142
6     2.617    -0.755     0.066
8     3.850    -1.348     0.038
6     4.788    -0.181    -0.249
8     4.081     0.950    -0.016
6     2.752     0.614     0.005
6     1.667     1.431    -0.037
6     0.385     0.834     0.005
6    -0.805     1.749    -0.139
O=C1OC[C@@H]2[C@@H]1Cc1cc3OCOc3cc1C2
8     4.194     1.739     0.181
6     3.640     0.680     0.102
8     4.337    -0.491    -0.056
6     3.433    -1.637    -0.095
6     2.063    -1.043    -0.360
6     2.177     0.336     0.268
6     1.073     1.293    -0.189
6    -0.265     0.562    -0.103
6    -1.433     1.364    -0.147
6    -2.645     0.749    -0.079
8    -3.893     1.321    -0.078
6    -4.782     0.253     0.200
8    -4.091    -0.985     0.059
6    -2.756    -0.639     0.008
6    -1.665    -1.454     0.047
6    -0.388    -0.826     0.013
6     0.820    -1.747     0.194
O=C1Nc2c([C@]31CC[C@H]1[N@@]3CCC1)cccc2
8    -0.377    -3.004     0.248
6     0.251    -1.943     0.150
7     1.528    -1.758     0.518
6     1.954    -0.455     0.249
6     0.887     0.293    -0.269
6    -0.334    -0.609    -0.335
6    -0.967    -0.714    -1.757
6    -2.051     0.369    -1.726
6    -2.660     0.142    -0.315
7    -1.497    -0.267     0.525
6    -1.340     0.721     1.611
6    -2.126     1.919     1.181
6    -3.258     1.361     0.363
6     1.095     1.612    -0.627
6     2.371     2.180    -0.480
6     3.418     1.405     0.018
6     3.228     0.081     0.390
O=C1Nc2c([C@@]31CC[C@@H]1[N@]3CCC1)cccc2
8     0.371    -3.038     0.287
6    -0.231    -1.989     0.164
7    -1.529    -1.772     0.509
6    -1.949    -0.444     0.219
6    -0.875     0.248    -0.355
6     0.341    -0.632    -0.357
6     1.091    -0.805    -1.713
6     2.164     0.306    -1.653
6     2.667     0.161    -0.198
7     1.449    -0.256     0.593
6     1.169     0.834     1.571
6     1.961     2.052     1.068
6     3.198     1.419     0.445
6    -1.080     1.561    -0.751
6    -2.324     2.150    -0.568
6    -3.357     1.441     0.034
6    -3.176     0.110     0.426
O=C1Nc2c(Nc3c1cccn3)nccc2C
8    -1.226     2.766     0.651
6    -0.698     1.673     0.393
7     0.637     1.520     0.511
6     1.425     0.389     0.164
6     1.038    -0.902     0.529
7    -0.209    -1.114     1.181
6    -1.344    -0.783     0.400
6    -1.535     0.529    -0.045
6    -2.662     0.791    -0.810
6    -3.533    -0.234    -1.105
6    -3.284    -1.474    -0.578
7    -2.211    -1.769     0.163
7     1.805    -1.973     0.309
6     2.996    -1.772    -0.285
6     3.435    -0.542    -0.701
6     2.648     0.580    -0.480
6     3.121     1.952    -0.873
O=C1NC(=O)[C@]23[C@@]1([C@H]1C=C[C@@H]3O1)[C@@H]1C=C[C@H]2O1
8    -0.326    -1.719    -2.268
6    -0.129    -1.262    -1.162
7     0.068    -2.025    -0.016
6     0.174    -1.273     1.146
8     0.338    -1.743     2.255
6     0.068     0.188     0.769
6    -0.075     0.199    -0.766
6    -1.429     0.978    -0.946
6    -2.532     0.037    -0.478
6    -2.416    -0.015     0.844
6    -1.253     0.915     1.195
8    -1.360     1.902     0.156
6     1.231     0.967    -1.188
6     2.403     0.055    -0.849
6     2.516     0.076     0.467
6     1.402     0.989     0.955
8     1.318     1.940    -0.122
O=C1C[C@H]2[C@H](O1)[C@H]1O[C@]1(C)CC/C=C(/CC2)\C
8    -4.381    -0.002    -0.503
6    -3.256    -0.197    -0.135
6    -2.554    -1.506     0.134
6    -1.079    -1.141    -0.050
6    -1.072     0.316     0.443
8    -2.407     0.829     0.086
6    -0.093     1.200    -0.256
8     0.076     2.555     0.225
6     1.199     1.633     0.291
6     1.642     1.302     1.689
6     2.288     1.900    -0.724
6     3.135     0.653    -1.030
6     2.277    -0.582    -1.107
6     2.235    -1.597    -0.250
6     1.078    -2.575    -0.265
6    -0.068    -2.092     0.644
6     3.210    -1.819     0.870
O=C1C[C@@H]2[C@@](N1)(C)OC1=C2C(=O)CC(C1)(C)C
8    -3.668     1.000     1.457
6    -2.863     0.542     0.660
6    -2.099     1.331    -0.387
6    -1.102     0.340    -0.989
6    -1.605    -1.056    -0.543
7    -2.527    -0.774     0.537
6    -2.182    -1.947    -1.615
8    -0.438    -1.762     0.030
6     0.545    -0.842     0.172
6     0.264     0.358    -0.359
6     1.237     1.428    -0.352
8     1.071     2.485    -0.958
6     2.482     1.151     0.469
6     2.965    -0.313     0.412
6     1.804    -1.233     0.856
6     4.147    -0.501     1.361
6     3.399    -0.652    -1.016
O=C1CC[N@]2[C@H]3N1CC[N@@]1[C@H]3[N@@](CC2)CCC1
8     3.061    -1.708     0.729
6     2.446    -0.727     0.302
6     3.154     0.605     0.122
6     2.431     1.512    -0.870
7     0.994     1.539    -0.679
6     0.456     0.224    -0.831
7     1.114    -0.776     0.054
6     0.494    -2.102     0.060
6    -0.992    -1.999     0.255
7    -1.571    -1.129    -0.760
6    -1.058     0.228    -0.656
7    -1.483     0.903     0.570
6    -0.925     2.251     0.598
6     0.573     2.184     0.567
6    -2.949     0.982     0.611
6    -3.569    -0.397     0.523
6    -3.033    -1.113    -0.703
O=C1CC[C@H]2N1CCc1c2[nH]c2c1cccc2
8     4.143     1.016    -0.637
6     3.369     0.113    -0.299
6     3.533    -1.340    -0.560
6     2.155    -1.945    -0.230
6     1.461    -0.913     0.694
7     2.228     0.312     0.402
6     1.717     1.607     0.842
6     0.390     1.915     0.155
6    -0.459     0.670     0.127
6     0.033    -0.583     0.342
7    -1.011    -1.509     0.279
6    -2.174    -0.822     0.051
6    -1.878     0.551    -0.089
6    -2.906     1.457    -0.328
6    -4.205     0.993    -0.398
6    -4.487    -0.368    -0.240
6    -3.489    -1.293    -0.013
O=C1CCCC2=C1C[C@H]1C(=O)CCC[C@@]1(O2)O
8     2.595     2.264    -0.305
6     2.554     1.055    -0.110
6     3.771     0.202    -0.331
6     3.720    -1.099     0.390
6     2.435    -1.851     0.096
6     1.251    -0.952     0.229
6     1.312     0.390     0.267
6     0.097     1.255     0.519
6    -1.164     0.391     0.632
6    -2.447     1.113     0.259
8    -2.457     2.272    -0.065
6    -3.690     0.271     0.394
6    -3.544    -1.078    -0.317
6    -2.281    -1.798     0.129
6    -1.079    -0.921    -0.113
8     0.088    -1.651     0.322
8    -0.928    -0.616    -1.486
O=C1CCCC2=C1C(=O)c1ccccc1C2=O
8    -2.632     1.937     0.713
6    -2.476     0.901     0.139
6    -3.605     0.029    -0.286
6    -3.362    -1.421     0.098
6    -2.058    -1.935    -0.485
6    -0.941    -0.970    -0.196
6    -1.100     0.352    -0.066
6     0.051     1.307    -0.143
8    -0.176     2.440    -0.475
6     1.403     0.759     0.004
6     2.553     1.561    -0.000
6     3.821     0.989     0.019
6     3.941    -0.389     0.042
6     2.822    -1.200     0.081
6     1.573    -0.634     0.064
6     0.410    -1.543     0.055
8     0.531    -2.730     0.268
O=C1CC(C)(C)Cc2c1cc1c(C)n[nH]c1n2
8     1.589    -2.683    -0.079
6     1.669    -1.475    -0.245
6     2.972    -0.787    -0.521
6     3.086     0.587     0.158
6     4.416     1.227    -0.222
6     3.015     0.430     1.675
6     1.929     1.453    -0.351
6     0.579     0.806    -0.243
6     0.457    -0.610    -0.188
6    -0.795    -1.185    -0.055
6    -1.897    -0.350    -0.013
6    -3.315    -0.485     0.122
6    -4.117    -1.728     0.281
7    -3.893     0.701     0.106
7    -2.887     1.651    -0.043
6    -1.660     1.036    -0.110
7    -0.470     1.640    -0.219
O=C1CC(C)(C)CC2=C1Cc1c(N2)n[nH]c1C
8    -1.562    -2.703     0.091
6    -1.631    -1.462     0.178
6    -2.943    -0.819     0.552
6    -3.132     0.595    -0.021
6    -4.387     1.253     0.546
6    -3.245     0.527    -1.548
6    -1.908     1.410     0.405
6    -0.602     0.737     0.097
6    -0.472    -0.628    -0.025
6     0.839    -1.327    -0.353
6     1.958    -0.351    -0.116
6     1.737     1.024    -0.049
7     0.459     1.576    -0.016
7     2.850     1.742     0.061
7     3.823     0.780     0.087
6     3.329    -0.471    -0.005
6     4.219    -1.666     0.065
Nc1cccc2c1Oc1ccccc1C2(C)C
7     2.381    -2.532     0.162
6     2.326    -1.151    -0.017
6     3.417    -0.408    -0.454
6     3.282     0.950    -0.689
6     2.080     1.601    -0.481
6     0.968     0.891    -0.032
6     1.119    -0.473     0.168
8     0.059    -1.266     0.596
6    -1.192    -0.848     0.190
6    -2.171    -1.832     0.025
6    -3.441    -1.447    -0.410
6    -3.708    -0.118    -0.658
6    -2.730     0.848    -0.455
6    -1.456     0.506    -0.009
6    -0.369     1.518     0.335
6    -0.596     2.859    -0.357
6    -0.385     1.743     1.863
N#Cc1cc2CCc3c(-c2[nH]c1=O)cccc3
7     5.122    -0.411     0.113
6     3.974    -0.359     0.020
6     2.548    -0.252    -0.056
6     1.734    -1.365    -0.236
6     0.330    -1.208    -0.211
6    -0.645    -2.347    -0.423
6    -1.873    -2.149     0.462
6    -2.490    -0.796     0.215
6    -1.649     0.300    -0.062
6    -0.195     0.067    -0.063
7     0.640     1.144     0.075
6     2.012     1.077     0.073
8     2.703     2.106     0.174
6    -2.209     1.562    -0.299
6    -3.584     1.737    -0.237
6    -4.411     0.665     0.074
6    -3.862    -0.592     0.292
N#C[C@@H]1CCN([C@]21C(=O)Nc1c2cccc1)C
7     1.454    -3.160    -0.371
6     1.463    -2.052    -0.627
6     1.535    -0.618    -0.986
6     2.900    -0.074    -0.484
6     2.640     0.415     0.936
7     1.236     0.082     1.199
6     0.526     0.163    -0.092
6     0.363     1.656    -0.532
8     1.276     2.431    -0.805
7    -0.937     1.966    -0.447
6    -1.733     0.832    -0.215
6    -0.913    -0.277    -0.001
6    -1.505    -1.498     0.271
6    -2.895    -1.587     0.266
6    -3.680    -0.484     0.009
6    -3.105     0.757    -0.227
6     0.659     0.825     2.310
N#CC1=C(N)Oc2c(C1)ccc1c2cccc1
7     5.133     0.352     0.139
6     3.989     0.242     0.038
6     2.583     0.175    -0.087
6     1.971    -1.025    -0.029
7     2.556    -2.230     0.074
8     0.616    -1.158    -0.046
6    -0.177    -0.014    -0.022
6     0.345     1.235    -0.065
6     1.829     1.484    -0.238
6    -0.561     2.320     0.029
6    -1.910     2.129     0.109
6    -2.459     0.833     0.067
6    -1.581    -0.277     0.013
6    -2.121    -1.573    -0.017
6    -3.486    -1.749    -0.035
6    -4.351    -0.652    -0.005
6    -3.858     0.606     0.053
N#CC1=C(N)Oc2c(C1)c1ccccc1cc2
7     4.248     2.192    -0.018
6     3.375     1.450     0.005
6     2.275     0.570     0.002
6     2.512    -0.760     0.032
7     3.707    -1.374     0.099
8     1.518    -1.674    -0.013
6     0.196    -1.234    -0.014
6    -0.148     0.091    -0.030
6     0.895     1.173    -0.147
6    -1.541     0.405    -0.001
6    -2.012     1.747     0.051
6    -3.344     2.020     0.069
6    -4.296     0.991     0.031
6    -3.892    -0.310    -0.019
6    -2.509    -0.627    -0.018
6    -2.067    -1.972    -0.028
6    -0.744    -2.271    -0.007
N#CC1=C(N)OC2=C(C1)c1ccccc1CC2
7    -4.213     2.212    -0.080
6    -3.345     1.466     0.024
6    -2.272     0.561     0.138
6    -2.517    -0.752    -0.071
7    -3.687    -1.341    -0.332
8    -1.511    -1.673    -0.034
6    -0.201    -1.220    -0.008
6     0.139     0.052     0.188
6    -0.905     1.097     0.527
6     1.569     0.413     0.087
6     1.977     1.743    -0.072
6     3.321     2.047    -0.237
6     4.250     1.028    -0.259
6     3.848    -0.266    -0.075
6     2.525    -0.602     0.116
6     2.088    -2.015     0.399
6     0.750    -2.339    -0.232
Cc1sc2c(c1C)c1nc[nH]c(=O)c1c(n2)C
6    -4.521    -0.802    -0.036
6    -3.071    -0.375    -0.012
16    -2.718     1.334     0.006
6    -1.016     1.022     0.009
6    -0.755    -0.349     0.014
6    -1.964    -1.149     0.001
6    -1.997    -2.656     0.026
6     0.601    -0.708     0.014
7     0.921    -2.053     0.016
6     2.158    -2.357    -0.031
7     3.214    -1.482    -0.031
6     2.983    -0.085     0.006
8     3.949     0.656     0.022
6     1.577     0.304     0.011
6     1.170     1.672    -0.004
7    -0.115     2.020     0.002
6     2.141     2.816    -0.031
Cc1csc2c1c1c(cc2)sc2c1cccc2
6     1.045     2.785    -0.870
6     1.790     1.624    -0.301
6     3.145     1.602    -0.191
16     3.799     0.047     0.231
6     2.213    -0.635     0.214
6     1.220     0.323     0.003
6    -0.134    -0.147    -0.007
6    -0.320    -1.544    -0.083
6     0.715    -2.469     0.036
6     1.976    -2.030     0.255
16    -1.978    -2.001    -0.274
6    -2.490    -0.348    -0.120
6    -1.405     0.538     0.066
6    -1.722     1.857     0.432
6    -3.023     2.251     0.510
6    -4.069     1.347     0.236
6    -3.804     0.066    -0.068
Cc1ccc[n+](c1)[H][O-]c1c(Cl)cccc1Cl
6     4.865    -0.661    -1.870
6     4.104    -0.028    -0.746
6     4.756     0.629     0.288
6     4.021     1.208     1.332
6     2.646     1.136     1.303
7     2.033     0.497     0.279
6     2.717    -0.073    -0.698
1     0.882     0.496     0.238
8    -0.473     0.775     0.040
6    -1.527     0.062     0.027
6    -2.811     0.619    -0.154
17    -2.908     2.339    -0.320
6    -3.978    -0.104    -0.148
6    -3.893    -1.494    -0.019
6    -2.655    -2.131     0.136
6    -1.517    -1.367     0.151
17     0.015    -2.153     0.320
Cc1cc(c2n1[BH2-]n1c(C)cc(c1[C+]2C)C)C
6     3.049    -2.608     0.342
6     2.552    -1.235     0.046
6     3.357    -0.114    -0.222
6     2.529     0.998    -0.243
6     1.205     0.530    -0.009
7     1.256    -0.864     0.117
5     0.025    -1.751     0.468
7    -1.236    -0.902     0.055
6    -2.516    -1.279    -0.198
6    -2.974    -2.652    -0.567
6    -3.356    -0.142    -0.161
6    -2.562     0.965     0.095
6    -1.219     0.501     0.202
6    -0.010     1.203     0.159
6    -0.012     2.701     0.270
6    -3.086     2.371     0.183
6     2.997     2.399    -0.519
Cc1c[n+]([O-])c2c(c1)CC[C@H]1[C@@H]2OC(O1)(C)C
6     4.708     0.195     0.862
6     3.279     0.114     0.387
6     2.747    -1.112    -0.007
7     1.441    -1.206    -0.395
8     0.975    -2.359    -0.774
6     0.621    -0.105    -0.373
6     1.118     1.124     0.033
6     2.462     1.235     0.391
6     0.190     2.305     0.090
6    -0.856     2.238    -1.013
6    -1.648     0.952    -0.956
6    -0.801    -0.335    -0.786
8    -1.471    -1.059     0.258
6    -2.715    -0.406     0.538
8    -2.487     0.960     0.206
6    -2.988    -0.519     2.008
6    -3.824    -1.007    -0.301
Cc1[nH]nc2-c3ccccc3S(=O)(=O)N(c12)C
6    -4.060     0.132    -0.082
6    -2.759    -0.580    -0.006
7    -2.628    -1.927     0.167
7    -1.337    -2.345     0.230
6    -0.638    -1.226     0.064
6     0.827    -1.166     0.012
6     1.640    -2.292    -0.076
6     3.014    -2.141    -0.241
6     3.568    -0.895    -0.356
6     2.785     0.234    -0.231
6     1.425     0.098    -0.021
16     0.436     1.534     0.318
8     0.261     1.577     1.733
8     0.987     2.667    -0.361
7    -1.023     1.210    -0.368
6    -1.461    -0.117    -0.089
6    -1.349     1.778    -1.688
C[SiH]1[Si](C)(C)[Si](C)(C)[Si]([Si]([Si]1(C)C)(C)C)(C)C
6     0.154    -2.200    -2.311
14     0.174    -2.497    -0.425
14    -1.728    -1.430     0.481
6    -3.312    -2.401     0.094
6    -1.596    -1.220     2.365
14    -2.009     0.729    -0.388
6    -2.114     0.741    -2.270
6    -3.653     1.416     0.271
14    -0.231     2.102     0.300
14     1.760     1.057    -0.301
14     2.009    -1.203     0.360
6     3.678    -1.600    -0.416
6     2.276    -1.235     2.237
6     2.006     1.230    -2.158
6     3.194     1.994     0.526
6    -0.220     2.417     2.171
6    -0.354     3.762    -0.570
C[SiH-]12Sc3c(N1Cc1[n+]2cccc1)cccc3
6     0.792     2.216    -1.453
14     0.414     1.222     0.095
16    -1.729     1.950     0.360
6    -2.457     0.378     0.115
6    -1.576    -0.718    -0.011
7    -0.208    -0.431     0.022
6     0.699    -1.568    -0.086
6     2.092    -1.051    -0.008
7     2.160     0.280     0.077
6     3.362     0.888     0.182
6     4.531     0.162     0.195
6     4.470    -1.222     0.093
6     3.245    -1.839    -0.003
6    -2.113    -2.006    -0.143
6    -3.490    -2.188    -0.178
6    -4.352    -1.109    -0.079
6    -3.831     0.169     0.076
C[N@@H+]1CCc2c(C1)[nH]c1c2C(=O)CC(C1)(C)C
6     5.164    -0.435     0.228
7     3.790    -0.122    -0.192
6     3.299     1.077     0.484
6     1.921     1.542     0.011
6     1.019     0.338    -0.117
6     1.447    -0.969    -0.092
6     2.908    -1.261     0.052
7     0.333    -1.786    -0.191
6    -0.810    -0.997    -0.279
6    -0.419     0.331    -0.242
6    -1.465     1.374    -0.259
8    -1.200     2.559    -0.099
6    -2.903     0.936    -0.437
6    -3.255    -0.436     0.161
6    -2.234    -1.465    -0.341
6    -4.654    -0.855    -0.284
6    -3.228    -0.364     1.693
C[N@@H+]1CCC=C2[C@H]1Cc1c[nH]c3c1c2ccc3
6    -3.483    -1.988    -0.057
7    -2.854    -0.647     0.233
6    -3.670     0.437    -0.384
6    -3.216     1.787     0.089
6    -1.728     1.868     0.146
6    -0.902     0.830     0.018
6    -1.437    -0.578    -0.287
6    -0.636    -1.759     0.270
6     0.832    -1.530     0.059
6     1.937    -2.326     0.004
7     3.077    -1.546    -0.055
6     2.710    -0.229    -0.071
6     1.311    -0.194    -0.003
6     0.575     0.970     0.033
6     1.307     2.158     0.055
6     2.711     2.141     0.001
6     3.429     0.969    -0.080
C[C@]12C=C[C@H](c3c1cccc3)c1c2cccc1
6     0.014     2.777     0.211
6     0.008     1.347    -0.302
6     0.018     1.240    -1.840
6    -0.002    -0.002    -2.323
6    -0.002    -1.075    -1.229
6    -1.200    -0.786    -0.355
6    -1.224     0.520     0.125
6    -2.263     0.953     0.916
6    -3.292     0.074     1.241
6    -3.267    -1.213     0.808
6    -2.210    -1.685    -0.006
6     1.206    -0.789    -0.364
6     1.212     0.516     0.137
6     2.251     0.940     0.953
6     3.268     0.066     1.276
6     3.255    -1.223     0.797
6     2.227    -1.659    -0.045
C[C@H]1CC[C@@]2([C@@H]3[C@@]1(O)OOC([C@@H]3CC2)(C)C)C
6     2.894    -1.945    -0.440
6     2.275    -0.635     0.068
6     2.451     0.478    -0.979
6     1.267     1.356    -1.219
6     0.563     1.794     0.065
6     0.115     0.508     0.921
6     0.827    -0.815     0.503
8     0.793    -1.752     1.550
8     0.168    -1.351    -0.648
8    -1.173    -1.753    -0.212
6    -2.002    -0.567    -0.257
6    -1.432     0.419     0.759
6    -1.847     1.869     0.565
6    -0.772     2.490    -0.279
6    -2.167    -0.137    -1.714
6    -3.337    -1.118     0.253
6     1.448     2.773     0.835
CN1CCC=C2[C@H]1Cc1c[nH]c3c1c2ccc3
6     3.461     1.937    -0.349
7     2.859     0.672     0.109
6     3.604    -0.467    -0.435
6     3.203    -1.734     0.284
6     1.705    -1.835     0.355
6     0.899    -0.817     0.084
6     1.432     0.576    -0.259
6     0.632     1.741     0.362
6    -0.829     1.520     0.163
6    -1.934     2.309     0.104
7    -3.065     1.545    -0.025
6    -2.697     0.224    -0.062
6    -1.298     0.201     0.045
6    -0.564    -0.975     0.026
6    -1.278    -2.162    -0.088
6    -2.682    -2.131    -0.167
6    -3.413    -0.971    -0.163
CC1(C)Oc2ccccc2-c2c(O1)cccc2
6     0.846     2.929    -0.869
6    -0.055     2.084    -0.007
6    -1.003     2.893     0.850
8    -0.778     1.244    -0.928
6    -1.457     0.152    -0.395
6    -2.845     0.145    -0.413
6    -3.525    -0.989    -0.005
6    -2.810    -2.106     0.431
6    -1.422    -2.101     0.441
6    -0.715    -0.974     0.021
6     0.771    -0.940    -0.014
6     1.439     0.206     0.403
8     0.708     1.276     0.934
6     2.829     0.251     0.438
6     3.560    -0.860     0.015
6     2.942    -2.014    -0.458
6     1.537    -2.033    -0.446
CC1(C)CCc2c(O1)ccc1c2oc(=O)cc1
6    -4.609     0.464    -0.501
6    -3.215     0.526     0.108
6    -3.277     0.674     1.625
6    -2.369     1.600    -0.584
6    -0.908     1.595    -0.167
6    -0.396     0.183    -0.127
6    -1.266    -0.907    -0.129
8    -2.619    -0.765    -0.233
6    -0.775    -2.221    -0.079
6     0.580    -2.436    -0.002
6     1.493    -1.362     0.016
6     0.969    -0.073    -0.051
8     1.788     1.034    -0.046
6     3.177     0.924     0.027
8     3.801     1.954     0.011
6     3.718    -0.422     0.117
6     2.921    -1.505     0.103
CC1(C)CCC[C@]2([C@H]1CCc1c2cccc1)C
6    -3.268     0.571    -1.098
6    -2.578     0.407     0.259
6    -3.147     1.473     1.202
6    -2.917    -0.967     0.844
6    -2.183    -2.115     0.189
6    -0.672    -1.924     0.281
6    -0.197    -0.607    -0.366
6    -1.028     0.571     0.213
6    -0.572     1.867    -0.438
6     0.882     2.163    -0.130
6     1.802     0.971     0.003
6     1.288    -0.336    -0.056
6     2.172    -1.406     0.106
6     3.522    -1.195     0.305
6     3.999     0.090     0.360
6     3.181     1.200     0.227
6    -0.284    -0.763    -1.899
CC1(C)CCC[C@@]2([C@@H]1CCc1c2cccc1)C
6    -3.258     1.569    -0.930
6    -2.612     0.388    -0.168
6    -3.235     0.375     1.247
6    -2.901    -0.921    -0.975
6    -2.118    -2.126    -0.434
6    -0.614    -1.877    -0.448
6    -0.200    -0.616     0.335
6    -1.057     0.579    -0.181
6    -0.554     1.879     0.456
6     0.852     2.195    -0.051
6     1.772     0.991    -0.078
6     1.287    -0.318     0.079
6     2.211    -1.378     0.059
6     3.567    -1.168    -0.146
6     4.037     0.126    -0.334
6     3.149     1.188    -0.287
6    -0.326    -0.885     1.857
CC#Cc1ccccc1C#Cc1ccncc1
6    -1.426     4.188    -0.176
6    -1.828     2.774    -0.114
6    -2.158     1.632    -0.085
6    -2.611     0.268    -0.039
6    -3.972    -0.017    -0.090
6    -4.425    -1.316     0.000
6    -3.535    -2.352     0.146
6    -2.181    -2.105     0.176
6    -1.699    -0.797     0.078
6    -0.285    -0.556     0.070
6     0.895    -0.409     0.029
6     2.326    -0.288     0.001
6     3.025     0.253     1.069
6     4.396     0.298     1.011
7     5.121    -0.149     0.001
6     4.440    -0.658    -1.012
6     3.067    -0.742    -1.066
C1C[C@H]2[C@@H](O1)c1c(NC2)ccc2c1cccc2
6    -2.875    -2.066    -0.479
6    -3.650    -1.058     0.339
6    -2.635     0.042     0.674
6    -1.303    -0.645     0.412
8    -1.577    -1.542    -0.695
6    -0.155     0.260     0.095
6    -0.379     1.619    -0.032
7    -1.648     2.158     0.042
6    -2.807     1.295    -0.179
6     0.730     2.498    -0.168
6     1.995     2.018    -0.181
6     2.276     0.638    -0.065
6     1.178    -0.257     0.070
6     1.468    -1.635     0.194
6     2.758    -2.094     0.199
6     3.833    -1.205     0.065
6     3.589     0.127    -0.067
C1C[C@@H]2CCC[C@H](C1)[B@@-]12C=Cc2[n+]1cccc2
6    -3.469    -0.505    -0.109
6    -2.755    -0.629     1.241
6    -1.350    -0.002     1.313
6    -1.428     1.529     1.265
6    -1.811     2.130    -0.102
6    -1.317     1.382    -1.361
6    -1.203    -0.149    -1.267
6    -2.574    -0.849    -1.297
5    -0.428    -0.585     0.105
6     0.033    -2.144     0.148
6     1.374    -2.238     0.045
6     2.020    -0.954     0.011
7     1.099     0.046     0.074
6     1.534     1.320     0.059
6     2.869     1.637    -0.001
6     3.806     0.623    -0.061
6     3.374    -0.679    -0.065
C1CC[C@@H]2[N@@](C1)CCc1c2[nH]c2c1cccc2
6    -4.378    -0.341    -0.490
6    -3.767    -1.702    -0.118
6    -2.244    -1.632    -0.277
6    -1.629    -0.414     0.416
7    -2.255     0.818    -0.119
6    -3.672     0.815     0.212
6    -1.596     2.026     0.416
6    -0.188     2.167    -0.121
6     0.521     0.861    -0.017
6    -0.158    -0.291     0.219
7     0.723    -1.357     0.278
6     1.999    -0.880     0.095
6     1.913     0.526    -0.102
6     3.102     1.251    -0.268
6     4.306     0.577    -0.234
6     4.360    -0.797    -0.041
6     3.216    -1.538     0.125
Brc1cc2C[C@H]3CCN(c2c2c1cccc2)O3
35     3.032    -0.926     0.034
6     1.196    -0.454    -0.021
6     0.265    -1.459    -0.053
6    -1.117    -1.166    -0.115
6    -2.148    -2.254    -0.022
6    -3.542    -1.658    -0.032
6    -3.910    -0.915     1.272
6    -3.555     0.559     0.931
7    -2.900     0.497    -0.383
6    -1.496     0.152    -0.231
6    -0.554     1.217    -0.187
6     0.821     0.919    -0.023
6     1.734     1.988     0.165
6     1.295     3.295     0.174
6    -0.066     3.584    -0.035
6    -0.979     2.585    -0.224
8    -3.556    -0.610    -1.033
Brc1cc2CCc3ccc(CCc1cc2)cc3
35    -2.574     0.366    -0.418
6    -0.873     0.594     0.415
6    -0.022     1.566    -0.061
6     1.219     1.773     0.533
6     2.346     2.381    -0.252
6     3.378     1.295    -0.769
6     2.755    -0.069    -0.855
6     2.900    -0.992     0.178
6     1.924    -1.934     0.422
6     0.787    -2.035    -0.386
6    -0.518    -2.544     0.186
6    -0.966    -1.729     1.461
6    -0.488    -0.288     1.414
6     0.613     0.111     2.165
6     1.443     1.139     1.762
6     0.829    -1.338    -1.618
6     1.800    -0.362    -1.813
n1ncc2-c3c4c(-c2c1)cccc4ccc3
7     3.608    -0.665     0.034
7     3.608     0.664    -0.034
6     2.460     1.360    -0.063
6     1.222     0.708    -0.026
6    -0.179     1.174    -0.016
6    -0.967     0.000     0.000
6    -0.180    -1.174     0.016
6     1.221    -0.708     0.026
6     2.460    -1.361     0.063
6    -0.818    -2.390    -0.007
6    -2.235    -2.412    -0.041
6    -2.992    -1.268    -0.026
6    -2.363     0.000    -0.000
6    -2.991     1.268     0.026
6    -2.234     2.412     0.041
6    -0.817     2.390     0.007
n1cc2ccc3c4c2c(c1)ccc4c[nH+]c3
7     3.478    -0.008     0.027
6     2.803     1.138     0.019
6     1.409     1.227    -0.005
6     0.681     2.450    -0.000
6    -0.673     2.467    -0.009
6    -1.399     1.223    -0.024
6    -0.710     0.004    -0.021
6     0.700    -0.000    -0.015
6     1.394    -1.216    -0.014
6     2.795    -1.162     0.002
6     0.658    -2.452    -0.006
6    -0.689    -2.462    -0.007
6    -1.417    -1.230    -0.015
6    -2.800    -1.183     0.024
7    -3.440     0.009     0.034
6    -2.795     1.194    -0.000
c1nc2ccc3c4c2c(n1)ccc4ncn3
6    -3.328    -0.008    -0.005
7    -2.772     1.203    -0.007
6    -1.422     1.209    -0.003
6    -0.689     2.452     0.010
6     0.671     2.458     0.004
6     1.408     1.218    -0.002
6     0.704     0.000     0.003
6    -0.704    -0.000    -0.003
6    -1.408    -1.218     0.002
7    -2.754    -1.216     0.012
6    -0.671    -2.458    -0.004
6     0.689    -2.452    -0.010
6     1.422    -1.209     0.003
7     2.772    -1.203     0.007
6     3.328     0.008     0.005
7     2.754     1.216    -0.012
c1ccc2c(c1)c1sc3c(c1s2)cccc3
6    -4.040    -1.235    -0.027
6    -4.443     0.100    -0.055
6    -3.512     1.120    -0.034
6    -2.169     0.794     0.000
6    -1.742    -0.557     0.018
6    -2.697    -1.569    -0.001
6    -0.313    -0.613     0.036
16     0.832    -1.923     0.013
6     2.169    -0.783     0.015
6     1.733     0.560     0.023
6     0.305     0.604     0.044
16    -0.833     1.922     0.027
6     2.697     1.566    -0.019
6     4.026     1.233    -0.046
6     4.468    -0.103    -0.041
6     3.522    -1.113    -0.019
c1ccc2c(c1)c1cc[nH]c1c1c2cc[nH]1
6    -3.513     0.658    -0.038
6    -3.468    -0.720     0.042
6    -2.291    -1.365     0.069
6    -1.062    -0.725     0.001
6    -1.075     0.695    -0.017
6    -2.331     1.348    -0.066
6     0.181     1.426    -0.004
6     0.534     2.814     0.035
6     1.920     2.844     0.020
7     2.400     1.571     0.002
6     1.348     0.713    -0.011
6     1.367    -0.675     0.006
6     0.187    -1.429     0.002
6     0.592    -2.818    -0.020
6     1.991    -2.822    -0.019
7     2.420    -1.522    -0.001
c1ccc2c(c1)c1[se]c3c(c1[se]2)cccc3
6    -3.753    -1.996    -0.000
6    -4.462    -0.770    -0.005
6    -3.739     0.413     0.001
6    -2.350     0.379     0.001
6    -1.645    -0.861     0.001
6    -2.372    -2.043     0.006
6    -0.221    -0.643     0.001
34     1.208    -1.875    -0.001
6     2.350    -0.379    -0.001
6     1.645     0.861    -0.001
6     0.221     0.643    -0.001
34    -1.208     1.875     0.001
6     2.372     2.043    -0.006
6     3.753     1.996     0.000
6     4.461     0.770     0.005
6     3.739    -0.413    -0.001
c1ccc2c(c1)c1N3CC[C@@H](O3)Cc1cc2
6    -2.950     1.750     0.131
6    -3.819     0.658    -0.062
6    -3.315    -0.615    -0.184
6    -1.920    -0.851    -0.111
6    -1.042     0.258     0.070
6    -1.596     1.559     0.178
6     0.357     0.008     0.166
7     1.212     1.164     0.352
6     1.763     1.612    -0.954
6     2.956     0.638    -1.211
6     3.082    -0.127     0.112
8     2.405     0.740     1.062
6     2.368    -1.467     0.144
6     0.874    -1.256     0.096
6    -0.014    -2.351    -0.043
6    -1.362    -2.159    -0.157
c1ccc2c(c1)[nH]c1-c3cccn3CCc21
6     4.151    -0.632    -0.013
6     4.003     0.749    -0.161
6     2.766     1.341    -0.180
6     1.630     0.525    -0.052
6     1.803    -0.871     0.083
6     3.056    -1.455     0.115
7     0.549    -1.444     0.180
6    -0.396    -0.442     0.110
6    -1.832    -0.587     0.071
6    -2.695    -1.635    -0.157
6    -3.983    -1.026    -0.282
6    -3.883     0.352    -0.101
7    -2.557     0.593     0.110
6    -1.925     1.876     0.454
6    -0.575     2.025    -0.198
6     0.223     0.774    -0.029
c1ccc2c(c1)[C@H]1Cc3c([C@H]1C2)cccc3
6    -3.934     0.892     0.337
6    -4.113    -0.419     0.746
6    -3.054    -1.297     0.573
6    -1.846    -0.880     0.038
6    -1.716     0.443    -0.391
6    -2.763     1.346    -0.248
6    -0.343     0.700    -0.957
6     0.554     1.661    -0.098
6     1.846     0.880     0.037
6     1.716    -0.443    -0.391
6     0.343    -0.700    -0.957
6    -0.554    -1.661    -0.098
6     2.763    -1.346    -0.248
6     3.934    -0.892     0.337
6     4.114     0.419     0.746
6     3.054     1.297     0.573
c1ccc2c(c1)[C@@H]1[C@H]3[C@@H]1[C@@H]2c1c3cccc1
6     3.155     0.904    -1.056
6     2.757     1.788    -0.080
6     1.762     1.422     0.807
6     1.187     0.182     0.730
6     1.590    -0.705    -0.264
6     2.580    -0.359    -1.179
6     0.817    -1.976    -0.170
6    -0.720    -1.958    -0.272
6     0.013    -1.897     1.119
6    -0.013    -0.388     1.474
6    -1.202     0.153     0.715
6    -1.523    -0.697    -0.343
6    -2.514    -0.358    -1.249
6    -3.185     0.838    -1.064
6    -2.849     1.687    -0.025
6    -1.855     1.364     0.857
c1ccc2c(c1)C[C@@H]1N2Cc2c1cccc2
6     3.827     0.218    -1.048
6     3.503    -1.104    -0.718
6     2.377    -1.436     0.012
6     1.539    -0.376     0.410
6     1.827     0.933     0.053
6     2.954     1.243    -0.654
6     0.714     1.844     0.568
6    -0.345     0.846     1.128
7     0.363    -0.488     1.172
6    -0.576    -1.576     0.806
6    -1.723    -0.851     0.177
6    -1.591     0.534     0.322
6    -2.599     1.386    -0.161
6    -3.680     0.827    -0.804
6    -3.803    -0.513    -0.982
6    -2.848    -1.405    -0.477
c1ccc2c(c1)C1=Cc3c(C1=C2)cccc3
6     4.119     0.939    -0.016
6     4.347    -0.423     0.008
6     3.286    -1.329     0.020
6     1.998    -0.853     0.002
6     1.750     0.532     0.007
6     2.809     1.444    -0.011
6     0.268     0.671     0.011
6    -0.700     1.605     0.032
6    -1.998     0.853    -0.002
6    -1.750    -0.532    -0.007
6    -0.268    -0.671    -0.011
6     0.700    -1.605    -0.032
6    -2.809    -1.444     0.011
6    -4.119    -0.939     0.016
6    -4.347     0.423    -0.008
6    -3.286     1.329    -0.020
c1ccc2[n+](c1)[BH2-]Cc1[n+]([BH2-]C2)cccc1
6     3.804     0.656     1.043
6     3.929    -0.685     0.720
6     2.942    -1.264    -0.027
6     1.809    -0.556    -0.445
7     1.697     0.758    -0.108
6     2.700     1.323     0.614
5     0.554     1.885    -0.550
6    -0.779     1.227    -1.293
6    -1.810     0.527    -0.482
7    -1.702    -0.773    -0.097
5    -0.590    -1.908    -0.574
6     0.788    -1.272    -1.257
6    -2.699    -1.300     0.656
6    -3.798    -0.604     1.085
6    -3.918     0.722     0.712
6    -2.931     1.264    -0.074
c1ccc2-c3c4c(-c2c1)cccc4ccc3
6     3.699     0.700     0.032
6     3.700    -0.700     0.086
6     2.488    -1.414     0.035
6     1.293    -0.721    -0.039
6    -0.104    -1.167    -0.058
6    -0.909    -0.000    -0.056
6    -0.089     1.171    -0.055
6     1.306     0.709    -0.057
6     2.489     1.421    -0.026
6    -0.726     2.383     0.018
6    -2.134     2.428     0.057
6    -2.936     1.287     0.015
6    -2.296     0.006    -0.008
6    -2.910    -1.285     0.060
6    -2.147    -2.425     0.043
6    -0.725    -2.394    -0.048
c1ccc2-c3c([SiH2]c2c1)c1c([nH]3)cccc1
6    -4.406     0.239    -0.052
6    -3.814     1.541    -0.049
6    -2.429     1.679    -0.013
6    -1.635     0.559     0.029
6    -0.159     0.494     0.058
6     0.462    -0.730    -0.008
14    -0.836    -2.044     0.056
6    -2.206    -0.699     0.014
6    -3.576    -0.823    -0.038
6     1.856    -0.471    -0.042
6     2.053     0.940     0.006
7     0.780     1.508     0.056
6     3.278     1.537     0.029
6     4.372     0.718     0.001
6     4.236    -0.674    -0.058
6     3.014    -1.290    -0.073
c1ccc(cc1)C#CC#Cc1ccccc1
6     6.061    -0.109    -0.049
6     5.343    -1.204     0.332
6     3.955    -1.151     0.399
6     3.320     0.057     0.037
6     4.059     1.198    -0.325
6     5.448     1.085    -0.353
6     1.893     0.096     0.020
6     0.690     0.092    -0.002
6    -0.688     0.046    -0.016
6    -1.885    -0.018    -0.040
6    -3.324    -0.034    -0.023
6    -3.985     1.141     0.340
6    -5.370     1.142     0.361
6    -6.079     0.014     0.015
6    -5.415    -1.151    -0.326
6    -4.024    -1.206    -0.369
c1ccc(cc1)C#CC#Cc1ccccc1
6    -6.133    -0.118     0.058
6    -5.484     0.958    -0.556
6    -4.107     1.045    -0.584
6    -3.319     0.053     0.004
6    -3.955    -1.029     0.625
6    -5.329    -1.107     0.638
6    -1.889     0.108    -0.041
6    -0.685     0.103    -0.074
6     0.687     0.076    -0.090
6     1.891     0.041    -0.098
6     3.323     0.018    -0.060
6     4.028     1.033     0.583
6     5.395     0.985     0.679
6     6.125    -0.070     0.120
6     5.416    -1.064    -0.561
6     4.036    -1.033    -0.642
c1cc2ccc3c4c2c(c1)ccc4ccc3
6    -3.501    -0.047     0.006
6    -2.873     1.195     0.025
6    -1.455     1.228    -0.005
6    -0.687     2.439    -0.021
6     0.662     2.429    -0.011
6     1.417     1.227     0.007
6     0.704     0.013     0.008
6    -0.725     0.008     0.002
6    -1.403    -1.235    -0.007
6    -2.778    -1.226    -0.009
6    -0.615    -2.453    -0.004
6     0.696    -2.420    -0.004
6     1.434    -1.210     0.003
6     2.822    -1.167     0.001
6     3.496     0.020    -0.000
6     2.806     1.202     0.009
c1cc2c(s1)ccc1c2ccc2c1ccs2
6     4.031     1.263    -0.004
6     2.716     1.644     0.018
6     1.789     0.558     0.007
6     2.434    -0.671    -0.013
16     4.158    -0.462    -0.037
6     1.739    -1.911    -0.001
6     0.365    -1.838     0.032
6    -0.358    -0.618     0.044
6     0.357     0.614     0.020
6    -0.365     1.836     0.037
6    -1.740     1.916     0.033
6    -2.441     0.672    -0.002
6    -1.783    -0.563     0.038
6    -2.716    -1.650     0.043
6    -4.031    -1.265    -0.015
16    -4.157     0.467    -0.053
c1cc2c(s1)c1ccc3c(c1cc2)scc3
6    -4.337    -0.117     0.024
6    -3.679    -1.293     0.020
6    -2.250    -1.193    -0.007
6    -1.849     0.136    -0.020
16    -3.201     1.194    -0.011
6    -0.476     0.525    -0.009
6    -0.050     1.863     0.005
6     1.277     2.228     0.023
6     2.250     1.193     0.007
6     1.849    -0.136     0.020
6     0.476    -0.525     0.008
6     0.050    -1.863    -0.005
6    -1.277    -2.228    -0.023
16     3.201    -1.193     0.011
6     4.337     0.117    -0.024
6     3.679     1.293    -0.020
[nH]1cc2c(c1)SC(=C1Sc3c(S1)c[nH]c3)S2
7    -5.239    -0.010    -0.007
6    -4.445    -1.124    -0.020
6    -3.145    -0.704     0.002
6    -3.147     0.702     0.016
6    -4.456     1.122     0.022
16    -1.597     1.513    -0.010
6    -0.667     0.005    -0.002
6     0.667    -0.005     0.002
16     1.595     1.501    -0.004
6     3.145     0.704    -0.002
6     3.147    -0.702    -0.016
16     1.598    -1.513     0.010
6     4.456    -1.122    -0.022
7     5.239     0.010     0.007
6     4.445     1.125     0.020
16    -1.595    -1.501     0.004
[O-]N1/C(=C\2/C=N[NH+]=C2)/[N+](=O)C(C1(C)C)(C)C
8    -0.131     2.306     0.069
7    -0.545     1.089     0.001
6     0.238     0.010    -0.066
6     1.678     0.023    -0.065
6     2.570    -1.063    -0.174
7     3.828    -0.681    -0.040
7     3.757     0.663     0.144
6     2.498     1.116     0.133
7    -0.536    -1.094    -0.078
8    -0.110    -2.295    -0.124
6    -1.983    -0.773     0.165
6    -2.002     0.757    -0.131
6    -2.388     1.095    -1.571
6    -2.781     1.600     0.866
6    -2.247    -1.117     1.627
6    -2.847    -1.635    -0.741
[O-]/C=c/1\[n+]2ccccc2n2c1cccc2=O
8     2.776     2.362    -0.299
6     1.626     2.429     0.159
6     0.749     1.274     0.154
7     1.245    -0.023     0.066
6     2.543    -0.468     0.105
6     2.796    -1.807     0.043
6     1.743    -2.727    -0.059
6     0.432    -2.286    -0.078
6     0.204    -0.933     0.006
7    -0.958    -0.201     0.019
6    -0.659     1.168     0.101
6    -1.700     2.070     0.055
6    -2.994     1.579    -0.058
6    -3.288     0.229    -0.092
6    -2.283    -0.764    -0.029
8    -2.402    -1.989    -0.006
S=c1[nH]c2-c3[nH]c(=S)[nH]c3SSSSc2[nH]1
16     4.305     2.325    -0.564
6     2.901     1.530    -0.191
7     1.599     1.825    -0.560
6     0.725     0.870    -0.048
6    -0.717     0.906    -0.187
7    -1.525     1.938     0.279
6    -2.852     1.618     0.120
16    -4.153     2.485     0.692
7    -2.856     0.397    -0.515
6    -1.541    -0.047    -0.703
16    -1.066    -1.404    -1.674
16    -0.962    -2.982    -0.330
16     0.931    -2.925     0.413
16     0.944    -1.302     1.703
6     1.468    -0.024     0.655
7     2.797     0.383     0.553
S=C1N2CNCN3[C@H]2[C@@H]2N1CNCN2C3=S
16     3.053     0.014    -0.936
6     1.779     0.012     0.130
7     1.178     1.117     0.644
6     1.164     2.474     0.069
7    -0.047     2.744    -0.694
6    -1.228     2.450     0.101
7    -1.205     1.096     0.678
6     0.003     0.787     1.444
6     0.014    -0.778     1.459
7     1.214    -1.097     0.690
6     1.208    -2.449     0.080
7     0.023    -2.711    -0.698
6    -1.178    -2.470     0.089
7    -1.171    -1.111     0.664
6    -1.770    -0.016     0.141
16    -3.046    -0.035    -0.941
Oc1cccc2c1nc1c(O)cccc1c2
8    -2.382    -2.207     0.062
6    -2.381    -0.965     0.027
6    -3.572    -0.318    -0.006
6    -3.613     1.080    -0.057
6    -2.483     1.825    -0.074
6    -1.205     1.197    -0.023
6    -1.145    -0.242     0.003
7     0.012    -0.930     0.043
6     1.157    -0.241     0.017
6     2.392    -0.970    -0.025
8     2.315    -2.279    -0.076
6     3.576    -0.324    -0.031
6     3.627     1.086     0.008
6     2.501     1.825     0.049
6     1.215     1.199     0.048
6     0.005     1.907     0.033
O[C@@H]1c2ccccc2[C@H](c2c1cccc2)O
8     0.037    -2.596    -0.539
6     0.003    -1.478     0.372
6    -1.269    -0.676     0.146
6    -2.482    -1.339     0.310
6    -3.683    -0.681     0.170
6    -3.684     0.656    -0.131
6    -2.500     1.322    -0.299
6    -1.270     0.669    -0.176
6    -0.001     1.478    -0.393
6     1.263     0.676    -0.154
6     1.272    -0.673     0.165
6     2.493    -1.334     0.314
6     3.673    -0.661     0.163
6     3.671     0.684    -0.132
6     2.488     1.337    -0.299
8    -0.019     2.612     0.497
O[C@@H]1c2ccccc2C=Cc2c1cccc2
8     0.043    -2.387     0.804
6    -0.007    -0.971     0.957
6    -1.205    -0.457     0.251
6    -2.143    -1.351    -0.304
6    -3.323    -0.900    -0.869
6    -3.715     0.410    -0.796
6    -2.803     1.312    -0.246
6    -1.612     0.956     0.264
6    -0.666     1.978     0.669
6     0.585     2.028     0.667
6     1.496     0.954     0.205
6     1.273    -0.440     0.292
6     2.204    -1.286    -0.206
6     3.380    -0.869    -0.757
6     3.689     0.456    -0.851
6     2.790     1.358    -0.347
O[C@@H]1NC(=O)c2c1cc1C(=O)N[C@@H](c1c2)O
8     2.950    -2.196     0.396
6     2.545    -1.151    -0.426
7     3.304    -0.027    -0.220
6     2.640     0.990    -0.008
8     2.978     2.252     0.146
6     1.184     0.684    -0.049
6     1.117    -0.660    -0.114
6    -0.031    -1.441    -0.132
6    -1.184    -0.684     0.049
6    -2.640    -0.990     0.008
8    -2.977    -2.253    -0.146
7    -3.304     0.026     0.220
6    -2.546     1.151     0.426
6    -1.117     0.660     0.114
6     0.030     1.441     0.132
8    -2.949     2.196    -0.396
O=c1oc2ccccc2c2c1N=CCC=C2
8    -1.002     2.887     0.008
6    -0.446     1.817     0.024
8     0.910     1.801    -0.099
6     1.651     0.630    -0.047
6     3.023     0.773    -0.233
6     3.807    -0.364    -0.208
6     3.231    -1.617    -0.006
6     1.873    -1.726     0.167
6     1.039    -0.599     0.159
6    -0.423    -0.657     0.255
6    -1.139     0.509     0.166
7    -2.508     0.649     0.374
6    -3.344    -0.192    -0.060
6    -2.935    -1.344    -0.984
6    -2.239    -2.296    -0.030
6    -1.053    -1.936     0.481
O=c1oc2ccccc2c2c1CCCCC2
8     0.883     2.925     0.056
6     0.378     1.822     0.096
8    -0.969     1.773    -0.143
6    -1.664     0.591    -0.090
6    -3.008     0.678    -0.417
6    -3.740    -0.481    -0.363
6    -3.173    -1.681     0.009
6    -1.833    -1.741     0.291
6    -1.025    -0.600     0.239
6     0.418    -0.582     0.442
6     1.087     0.590     0.348
6     2.587     0.703     0.475
6     3.351     0.010    -0.644
6     3.438    -1.485    -0.497
6     2.116    -2.225    -0.469
6     1.182    -1.855     0.695
O=c1c2ccccc2ccc2c1cccn2
8     0.172     2.247    -0.734
6     0.103     1.034    -0.367
6     1.340     0.384    -0.130
6     2.410     1.275     0.168
6     3.681     0.881     0.468
6     3.915    -0.494     0.490
6     2.865    -1.383     0.191
6     1.549    -0.985    -0.127
6     0.589    -1.987    -0.395
6    -0.831    -2.006    -0.432
6    -1.640    -0.874    -0.143
6    -1.217     0.461    -0.091
6    -2.201     1.380     0.248
6    -3.519     1.065     0.542
6    -3.858    -0.293     0.439
7    -2.928    -1.246     0.100
O=c1[nH]c(=O)c2c1sc1c(=O)[nH]c(=O)c1s2
8    -3.079     2.288    -0.037
6    -2.709     1.145    -0.007
7    -3.511     0.012     0.033
6    -2.724    -1.135     0.007
8    -3.107    -2.278     0.020
6    -1.300    -0.670    -0.036
6    -1.294     0.668    -0.018
16     0.002     1.837     0.036
6     1.300     0.670     0.036
6     2.724     1.135    -0.007
8     3.107     2.277    -0.020
7     3.511    -0.012    -0.033
6     2.709    -1.145     0.007
8     3.079    -2.288     0.037
6     1.294    -0.668     0.018
16    -0.002    -1.837    -0.036
O=c1[nH]c(=O)c2c1cc1c(=O)[nH]c(=O)c1c2
8     3.029     2.280    -0.004
6     2.581     1.161     0.002
7     3.355    -0.017     0.008
6     2.578    -1.155    -0.000
8     2.986    -2.305    -0.004
6     1.161    -0.688     0.001
6     1.169     0.700    -0.003
6    -0.003     1.443    -0.001
6    -1.161     0.689    -0.001
6    -2.578     1.155     0.000
8    -2.986     2.305     0.004
7    -3.355     0.017    -0.008
6    -2.581    -1.161    -0.002
8    -3.029    -2.279     0.004
6    -1.169    -0.699     0.003
6     0.003    -1.443     0.001
O=S1(=O)c2ccccc2Nc2c1cccc2
8    -0.011     2.429    -0.624
16     0.001     1.304     0.270
8     0.005     1.595     1.680
6    -1.329     0.244    -0.087
6    -2.484     0.740    -0.678
6    -3.572    -0.070    -0.832
6    -3.501    -1.384    -0.385
6    -2.364    -1.893     0.174
6    -1.220    -1.099     0.306
7    -0.003    -1.625     0.764
6     1.222    -1.105     0.297
6     1.331     0.239    -0.087
6     2.501     0.744    -0.644
6     3.582    -0.062    -0.797
6     3.494    -1.389    -0.405
6     2.349    -1.913     0.121
O=P1c2ccccc2SSc2c1cccc2
8    -0.096     2.874    -0.157
15    -0.044     1.463    -0.610
6     1.522     0.711    -0.045
6     2.410     1.564     0.627
6     3.677     1.115     0.980
6     4.066    -0.170     0.661
6     3.217    -1.036     0.018
6     1.924    -0.608    -0.316
16     0.772    -1.742    -1.041
16    -0.530    -1.991     0.518
6    -1.787    -0.731     0.294
6    -1.563     0.586    -0.113
6    -2.680     1.423    -0.181
6    -3.960     0.982     0.124
6    -4.159    -0.305     0.522
6    -3.071    -1.168     0.610
O=P1Oc2ccccc2-c2c(O1)cccc2
8    -1.528    -2.729    -0.612
15    -0.546    -2.100     0.161
8     0.597    -1.443    -0.690
6     1.507    -0.468    -0.250
6     2.862    -0.777    -0.257
6     3.772     0.221     0.001
6     3.375     1.538     0.291
6     2.000     1.783     0.332
6     1.047     0.825     0.063
6    -0.388     1.170     0.029
6    -1.369     0.315     0.487
8    -0.993    -0.898     1.115
6    -2.747     0.603     0.422
6    -3.112     1.816    -0.163
6    -2.160     2.746    -0.609
6    -0.815     2.397    -0.511
O=C1c2ccccc2OCc2c1cccc2
8    -0.014     2.394    -0.482
6    -0.026     1.196    -0.258
6     1.286     0.486    -0.100
6     2.414     1.325    -0.053
6     3.690     0.861     0.179
6     3.863    -0.511     0.393
6     2.783    -1.363     0.366
6     1.509    -0.889     0.095
8     0.546    -1.862     0.059
6    -0.510    -1.685    -0.894
6    -1.592    -0.825    -0.346
6    -1.350     0.527    -0.067
6    -2.401     1.310     0.399
6    -3.642     0.775     0.624
6    -3.876    -0.564     0.360
6    -2.856    -1.351    -0.135
O=C1c2ccccc2CCc2c1cccc2
8    -0.010    -2.264     0.748
6    -0.012    -1.089     0.374
6    -1.312    -0.413     0.124
6    -2.410    -1.283     0.032
6    -3.673    -0.864    -0.301
6    -3.908     0.495    -0.552
6    -2.836     1.376    -0.414
6    -1.550     0.967    -0.081
6    -0.525     2.068     0.074
6     0.647     1.771     1.005
6     1.650     0.850     0.376
6     1.318    -0.475     0.074
6     2.278    -1.314    -0.500
6     3.542    -0.840    -0.793
6     3.869     0.465    -0.500
6     2.937     1.300     0.084
O=C1c2ccccc2CCC[C@]21NN=CC2
8     0.725    -1.240     1.472
6     0.401    -0.412     0.669
6    -1.032    -0.385     0.206
6    -1.598    -1.633    -0.053
6    -2.930    -1.766    -0.381
6    -3.715    -0.648    -0.409
6    -3.173     0.578    -0.172
6    -1.816     0.768     0.122
6    -1.292     2.151     0.404
6    -0.071     2.565    -0.381
6     1.239     2.005     0.143
6     1.478     0.492     0.006
7     2.790     0.132     0.572
7     3.365    -0.922    -0.098
6     2.715    -1.097    -1.207
6     1.650    -0.045    -1.462
O=C1c2ccccc2CCC[C@@]21NN=CC2
8    -0.761    -1.785    -0.647
6    -0.350    -0.724    -0.225
6     1.125    -0.502    -0.117
6     1.907    -1.600     0.252
6     3.276    -1.481     0.394
6     3.866    -0.265     0.154
6     3.117     0.816    -0.231
6     1.730     0.731    -0.364
6     0.928     1.927    -0.768
6     0.090     2.491     0.374
6    -0.746     1.445     1.124
6    -1.370     0.322     0.288
7    -2.382    -0.421     1.096
7    -3.496    -0.769     0.354
6    -3.439    -0.164    -0.775
6    -2.265     0.770    -0.935
O=C1c2ccccc2C(=O)c2c1cccc2
8     0.057    -2.703    -0.090
6     0.014    -1.482     0.045
6    -1.276    -0.737     0.139
6    -2.526    -1.375     0.213
6    -3.704    -0.677     0.001
6    -3.669     0.696    -0.214
6    -2.477     1.367    -0.161
6    -1.271     0.675     0.014
6    -0.012     1.454     0.054
8    -0.034     2.688     0.088
6     1.272     0.715     0.046
6     1.285    -0.694     0.020
6     2.496    -1.372    -0.044
6     3.689    -0.665    -0.072
6     3.672     0.724    -0.043
6     2.475     1.393     0.004
O=C1c2ccccc2C(=C)c2c1cccc2
8     0.011     2.599    -0.442
6     0.011     1.385    -0.275
6    -1.246     0.629    -0.070
6    -2.437     1.343     0.123
6    -3.615     0.688     0.375
6    -3.627    -0.690     0.420
6    -2.467    -1.416     0.218
6    -1.254    -0.769    -0.043
6     0.000    -1.521    -0.308
6    -0.061    -2.773    -0.797
6     1.260    -0.787    -0.064
6     1.275     0.620    -0.145
6     2.464     1.315     0.020
6     3.633     0.660     0.332
6     3.601    -0.714     0.504
6     2.448    -1.431     0.299
O=C1NC[C@H]2[C@@H](c3c1[nH]c1c3cccc1)N2
8    -1.947     2.489    -0.637
6    -1.909     1.376    -0.157
7    -3.029     0.590     0.119
6    -2.855    -0.702     0.815
6    -2.348    -1.715    -0.171
6    -0.965    -1.601    -0.657
6    -0.119    -0.480    -0.180
6    -0.591     0.759     0.144
7     0.494     1.601     0.420
6     1.676     0.867     0.256
6     1.306    -0.439    -0.114
6     2.315    -1.381    -0.379
6     3.615    -1.000    -0.260
6     3.956     0.292     0.124
6     3.004     1.251     0.389
7    -1.317    -2.656     0.351
O=C1NCC(=O)NCC(=O)NCC(=O)NC1
8     0.190    -1.689    -1.127
6     0.022    -1.465     0.076
7    -1.213    -1.387     0.645
6    -2.422    -1.349    -0.194
6    -3.172    -0.005    -0.069
8    -4.352    -0.000     0.285
7    -2.484     1.148    -0.320
6    -1.216     1.201    -1.012
6    -0.022     1.465    -0.076
8    -0.190     1.689     1.127
7     1.213     1.387    -0.645
6     2.422     1.349     0.194
6     3.172     0.005     0.069
8     4.352     0.000    -0.285
7     2.484    -1.148     0.320
6     1.216    -1.201     1.012
O=C1NC2(CCCCC2)Oc2c1cccc2
8    -1.736    -2.659     0.250
6    -1.025    -1.698     0.019
7     0.346    -1.839    -0.217
6     1.220    -0.611    -0.128
6     2.531    -0.789    -0.870
6     3.360     0.495    -0.804
6     3.570     0.959     0.631
6     2.246     1.118     1.360
6     1.439    -0.173     1.308
8     0.539     0.422    -0.872
6    -0.738     0.698    -0.454
6    -1.543    -0.327    -0.007
6    -2.843    -0.044     0.385
6    -3.321     1.245     0.323
6    -2.498     2.255    -0.141
6    -1.206     1.995    -0.539
O=C1NC(=O)[C@H]2[C@@H]1[C@@H]1O[C@H]2c2c1cccc2
8     2.005    -1.969     1.242
6     1.713    -0.928     0.691
7     1.544     0.285     1.347
6     1.302     1.366     0.488
8     1.164     2.512     0.880
6     1.236     0.834    -0.931
6     1.446    -0.693    -0.781
6     0.100    -1.263    -1.327
8    -0.117    -0.311    -2.418
6    -0.164     0.917    -1.635
6    -1.190     0.527    -0.571
6    -1.004    -0.841    -0.373
6    -1.719    -1.533     0.585
6    -2.657    -0.816     1.340
6    -2.834     0.550     1.143
6    -2.095     1.239     0.195
O=C1N2c3ccccc3[C@@H]([C@@H]2NC1(C)C)O
8    -1.317    -2.087     0.634
6    -1.326    -0.999     0.102
7    -0.288    -0.401    -0.530
6     1.096    -0.506    -0.282
6     1.845    -1.661    -0.101
6     3.192    -1.492     0.113
6     3.774    -0.238     0.156
6     3.007     0.911     0.005
6     1.658     0.759    -0.222
6     0.555     1.801    -0.296
6    -0.584     0.967    -0.949
7    -1.933     1.213    -0.491
6    -2.525    -0.048     0.004
6    -3.538    -0.632    -0.977
6    -3.111     0.171     1.380
8     0.226     2.102     1.061
O=C1N2COCN3[C@H]2[C@@H]2N1COCN2C3=O
8    -0.370     2.543     0.896
6    -0.238     1.717     0.025
7     0.944     1.303    -0.534
6     2.215     1.421     0.168
8     2.466     0.250     0.924
6     2.535    -0.873     0.074
7     1.277    -1.066    -0.636
6     0.777     0.094    -1.330
6    -0.776    -0.099    -1.328
7    -1.280     1.069    -0.629
6    -2.535     0.884     0.064
8    -2.472    -0.254     0.925
6    -2.210    -1.424     0.172
7    -0.945    -1.308    -0.536
6     0.246    -1.716     0.029
8     0.371    -2.541     0.895
O=C1N2CNCN3[C@H]2[C@@H]2N1CNCN2C3=O
8    -0.187     2.607    -0.894
6    -0.130     1.749    -0.052
7    -1.206     1.129     0.559
6    -2.531     1.049    -0.073
7    -2.709    -0.130    -0.895
6    -2.334    -1.341    -0.160
7    -1.024    -1.249     0.489
6    -0.779    -0.053     1.265
6     0.777     0.042     1.279
7     1.031     1.258     0.521
6     2.341     1.342    -0.131
7     2.663     0.176    -0.913
6     2.522    -1.029    -0.117
7     1.213    -1.136     0.568
6     0.143    -1.761    -0.046
8     0.209    -2.648    -0.867
O=C1CSc2c(CN1)c1c(n2C)cccc1
8     3.996    -0.837     0.927
6     3.011    -0.836     0.186
6     2.843     0.261    -0.835
16     1.742     1.555    -0.222
6     0.223     0.693    -0.188
6    -0.073    -0.639    -0.348
6     0.871    -1.793    -0.584
7     2.039    -1.763     0.303
6    -1.495    -0.756    -0.176
6    -1.987     0.527     0.101
7    -0.919     1.407     0.081
6    -1.019     2.834     0.317
6    -3.334     0.778     0.356
6    -4.193    -0.295     0.308
6    -3.731    -1.573     0.000
6    -2.394    -1.820    -0.226
O=C1CC[C@H]2C(=CC[C@@H]3[C@H]2C(=O)NC3=O)N1
8     4.204    -0.295     0.906
6     3.123    -0.221     0.327
6     2.970     0.568    -0.934
6     1.599     1.191    -1.040
6     0.569     0.084    -1.022
6     0.799    -0.942     0.059
6    -0.123    -1.896     0.218
6    -1.284    -1.948    -0.746
6    -1.920    -0.567    -0.925
6    -0.895     0.576    -0.997
6    -1.251     1.469     0.173
8    -0.680     2.467     0.555
7    -2.413     0.993     0.761
6    -2.811    -0.231     0.222
8    -3.740    -0.867     0.641
7     1.996    -0.839     0.839
O=C1CCCC2=C1CC1=C(O2)CCCC1=O
8     2.536     2.258    -0.077
6     2.481     1.039    -0.062
6     3.698     0.187    -0.343
6     3.627    -1.182     0.221
6     2.343    -1.871    -0.231
6     1.174    -0.977     0.008
6     1.225     0.345     0.175
6     0.001     1.155     0.512
6    -1.215     0.352     0.140
6    -1.178    -0.970     0.035
8     0.000    -1.694     0.080
6    -2.354    -1.888    -0.108
6    -3.638    -1.143     0.223
6    -3.667     0.162    -0.453
6    -2.480     1.045    -0.090
8    -2.549     2.249    -0.024
O=C1CCCC2=C1CC1=C(N2)CCCC1=O
8    -2.463    -2.250     0.009
6    -2.443    -1.023     0.069
6    -3.658    -0.268     0.500
6    -3.704     1.115    -0.062
6    -2.433     1.889     0.220
6    -1.202     1.077    -0.087
6    -1.230    -0.273    -0.232
6     0.003    -1.052    -0.627
6     1.231    -0.274    -0.223
6     1.212     1.070    -0.117
7     0.005     1.767    -0.180
6     2.452     1.889     0.137
6     3.711     1.091    -0.114
6     3.647    -0.263     0.543
6     2.434    -1.032     0.107
8     2.442    -2.260     0.064
O=C1CC(C)(C)Cc2c1cc1cn[nH]c1n2
8     1.583     2.661    -0.036
6     1.559     1.447    -0.183
6     2.805     0.656    -0.449
6     2.783    -0.771     0.110
6     4.048    -1.498    -0.322
6     2.730    -0.741     1.640
6     1.546    -1.477    -0.442
6     0.269    -0.713    -0.258
6     0.282     0.698    -0.137
6    -0.908     1.386     0.043
6    -2.092     0.667     0.064
6    -3.500     0.915     0.213
7    -4.168    -0.222     0.146
7    -3.250    -1.241    -0.041
6    -1.982    -0.729    -0.093
7    -0.855    -1.440    -0.224
O=C1CC(C)(C)CC2=C1CC=C1N2CCS1
8     2.625    -2.400     0.255
6     2.161    -1.258     0.271
6     3.030    -0.072     0.586
6     2.590     1.215    -0.096
6     3.414     2.389     0.433
6     2.767     1.110    -1.613
6     1.116     1.452     0.242
6     0.255     0.241     0.091
6     0.746    -1.022     0.030
6    -0.105    -2.220    -0.328
6    -1.594    -1.894    -0.157
6    -1.988    -0.595    -0.069
7    -1.111     0.461     0.026
6    -1.716     1.803    -0.026
6    -3.150     1.624     0.423
16    -3.643    -0.042    -0.058
O=C1C=C[C@]2(C=C1)CCOc1c2cccc1
8    -4.455     0.649     0.166
6    -3.265     0.359     0.076
6    -2.508    -0.195     1.234
6    -1.199    -0.495     1.148
6    -0.413    -0.410    -0.144
6    -1.208     0.226    -1.265
6    -2.501     0.541    -1.171
6    -0.105    -1.847    -0.683
6     0.993    -2.541     0.094
8     2.213    -1.788     0.039
6     2.122    -0.414     0.056
6     0.935     0.319     0.047
6     1.024     1.743     0.116
6     2.270     2.368     0.113
6     3.450     1.625     0.058
6     3.390     0.239     0.049
O=C1C(=O)C2=C(c3c1cccc3)OCCC2
8     1.395    -2.738     0.081
6     0.802    -1.677     0.035
6    -0.741    -1.675     0.015
8    -1.327    -2.757    -0.058
6    -1.453    -0.410     0.062
6    -0.735     0.744     0.032
6     0.746     0.822    -0.023
6     1.504    -0.366    -0.002
6     2.891    -0.310    -0.011
6     3.536     0.908    -0.047
6     2.798     2.081    -0.062
6     1.406     2.050    -0.060
8    -1.293     1.976     0.054
6    -2.702     2.013     0.355
6    -3.459     0.947    -0.397
6    -2.962    -0.441     0.002
Nc1ncc2c(n1)Nc1ccccc1C=N2
7    -3.945    -1.527     0.408
6    -2.932    -0.674     0.237
7    -3.070     0.530     0.825
6    -2.111     1.378     0.599
6    -0.946     1.082    -0.119
6    -0.878    -0.210    -0.583
7    -1.867    -1.087    -0.452
7     0.262    -0.649    -1.265
6     1.460    -0.547    -0.539
6     2.184    -1.691    -0.211
6     3.330    -1.620     0.532
6     3.786    -0.396     0.987
6     3.091     0.746     0.647
6     1.935     0.700    -0.118
6     1.204     1.952    -0.410
7    -0.061     2.116    -0.393
Nc1cc2cccc3c2c(c1)C(=O)NC3=O
7     4.129     0.479    -0.044
6     2.803     0.156    -0.028
6     2.365    -1.151    -0.035
6     0.991    -1.476    -0.003
6     0.508    -2.798     0.037
6    -0.833    -3.079     0.056
6    -1.771    -2.033     0.052
6    -1.342    -0.728     0.014
6     0.029    -0.415     0.003
6     0.496     0.920     0.004
6     1.828     1.202    -0.017
6    -0.491     2.018     0.022
8    -0.150     3.202     0.111
7    -1.838     1.680    -0.047
6    -2.337     0.367    -0.037
8    -3.540     0.176    -0.083
NC1=CCc2c(O1)c1ccccc1oc2=O
7     3.328     2.257     0.219
6     2.690     1.096     0.047
6     3.210    -0.155    -0.013
6     2.348    -1.352    -0.354
6     0.902    -0.997    -0.100
6     0.484     0.276    -0.044
8     1.339     1.340    -0.087
6    -0.908     0.644     0.023
6    -1.377     1.958     0.015
6    -2.730     2.195    -0.018
6    -3.622     1.136    -0.051
6    -3.183    -0.167    -0.020
6    -1.821    -0.403     0.021
8    -1.406    -1.722     0.053
6    -0.061    -2.056     0.052
8     0.206    -3.226     0.175
N1=C/C(=c\2/o[n-]/c(=C\3/[N-]ON=C3)/o[n-]2)/[N-]O1
7    -4.910    -0.663     0.076
6    -3.707    -1.202     0.018
6    -2.747    -0.124    -0.061
6    -1.287    -0.135    -0.052
8    -0.778     1.115     0.016
7     0.646     1.237     0.083
6     1.287     0.135     0.052
6     2.747     0.124     0.061
7     3.371    -1.021     0.073
8     4.699    -0.723    -0.010
7     4.910     0.663    -0.076
6     3.707     1.201    -0.018
8     0.778    -1.115    -0.016
7    -0.646    -1.237    -0.083
7    -3.371     1.021    -0.073
8    -4.699     0.724     0.010
N#Cc1ccccc1C#Cc1ccccc1
7     1.297     2.876    -0.287
6     1.850     1.883    -0.157
6     2.535     0.631    -0.027
6     3.910     0.606     0.077
6     4.564    -0.608     0.172
6     3.835    -1.774     0.149
6     2.475    -1.762     0.055
6     1.784    -0.562    -0.021
6     0.355    -0.518    -0.069
6    -0.839    -0.440    -0.075
6    -2.265    -0.291    -0.041
6    -3.129    -1.338    -0.360
6    -4.483    -1.183    -0.281
6    -5.070     0.023     0.130
6    -4.196     1.070     0.435
6    -2.839     0.911     0.349
N#C[C@]12CON([C@@H]2c2c(OC1)cccc2)C
7     1.689    -2.544    -1.582
6     1.577    -1.677    -0.861
6     1.403    -0.602     0.120
6     2.744     0.100     0.541
8     2.553     1.459     0.175
7     1.121     1.664     0.391
6     0.572     0.565    -0.434
6    -0.906     0.378    -0.250
6    -1.415    -0.700     0.459
8    -0.600    -1.635     1.043
6     0.694    -1.162     1.356
6    -2.778    -0.914     0.558
6    -3.647    -0.029    -0.026
6    -3.173     1.058    -0.723
6    -1.817     1.247    -0.852
6     0.867     2.995    -0.124
N#CC1=C(N)OC2=C(C1)C(=O)CC(C2)(C)C
7     4.583     1.017     0.115
6     3.506     0.627     0.003
6     2.173     0.185    -0.168
6     1.901    -1.135     0.017
7     2.754    -2.143     0.241
8     0.616    -1.611    -0.036
6    -0.417    -0.702     0.026
6    -0.227     0.615    -0.141
6     1.106     1.171    -0.585
6    -1.332     1.503     0.216
8    -1.167     2.725     0.248
6    -2.656     0.884     0.603
6    -2.910    -0.483    -0.018
6    -1.709    -1.375     0.314
6    -4.172    -1.115     0.572
6    -3.084    -0.344    -1.535
N#CC(=c1ccc(=C(C#N)C#N)cc1)C#N
7     4.468    -1.984     0.027
6     3.669    -1.169     0.010
6     2.798    -0.036     0.022
6     1.423    -0.030     0.009
6     0.638    -1.249    -0.091
6    -0.708    -1.208    -0.088
6    -1.423     0.030    -0.009
6    -2.798     0.036    -0.022
6    -3.499    -1.216    -0.004
7    -4.045    -2.217     0.058
6    -3.669     1.169    -0.010
7    -4.468     1.984    -0.027
6    -0.638     1.249     0.091
6     0.708     1.207     0.088
6     3.499     1.216     0.004
7     4.045     2.217    -0.058
N#CC(=C1c2ccsc2-c2c1ccs2)C#N
7     3.633     2.137    -0.103
6     3.004     1.189    -0.004
6     2.260    -0.081    -0.028
6     0.930    -0.054    -0.040
6     0.039     1.107    -0.069
6     0.234     2.500    -0.033
6    -0.990     3.153     0.026
16    -2.378     2.067     0.067
6    -1.244     0.732     0.007
6    -1.353    -0.664    -0.007
6     0.054    -1.222     0.000
6    -0.018    -2.512    -0.097
6    -1.285    -3.141    -0.079
16    -2.521    -1.891     0.000
6     3.026    -1.309     0.067
7     3.588    -2.282     0.169
N#CC(=C1c2ccccc2C(=O)C1=C)C#N
7     2.271    -2.896     0.112
6     2.040    -1.772     0.054
6     1.816    -0.358     0.001
6     0.558     0.220     0.023
6    -0.717    -0.555     0.001
6    -0.980    -1.922    -0.025
6    -2.310    -2.342    -0.039
6    -3.361    -1.431    -0.034
6    -3.102    -0.062    -0.025
6    -1.785     0.347    -0.009
6    -1.251     1.735    -0.004
8    -1.934     2.753    -0.030
6     0.216     1.619     0.051
6     1.079     2.712     0.199
6     3.030     0.394    -0.082
7     4.026     0.965    -0.171
Fc1cc2OC[C@@H](n3c2c(c1)c(=O)cc3)C
9    -3.392     1.750    -0.151
6    -2.158     1.163    -0.051
6    -1.045     2.010    -0.008
6     0.163     1.397     0.114
8     1.276     2.205     0.117
6     2.466     1.521     0.823
6     2.765     0.274     0.091
7     1.557    -0.595     0.143
6     0.298     0.002     0.109
6    -0.847    -0.819     0.033
6    -2.083    -0.191    -0.045
6    -0.729    -2.271     0.027
8    -1.746    -2.999    -0.049
6     0.595    -2.743     0.104
6     1.670    -1.913     0.140
6     3.081     0.554    -1.356
Fc1c(F)c(F)c2c(c1F)ccc(c2F)F
9    -3.550     0.600     0.095
6    -2.238     0.348     0.018
6    -1.805    -0.981    -0.022
9    -2.720    -1.958    -0.030
6    -0.476    -1.262    -0.036
9    -0.099    -2.551    -0.056
6     0.496    -0.237    -0.020
6     0.061     1.135    -0.042
6    -1.332     1.367    -0.014
9    -1.816     2.616     0.016
6     1.042     2.178    -0.080
6     2.368     1.857    -0.064
6     2.778     0.521     0.004
6     1.886    -0.498     0.020
9     2.330    -1.761     0.074
9     4.096     0.255     0.051
F[B-]1(F)[NH+]=Cc2c(O1)ccc1c2cccc1
9    -3.368     0.150    -1.272
5    -2.774     0.146    -0.034
9    -3.736     0.062     0.958
7    -1.973     1.490     0.146
6    -0.674     1.524     0.127
6     0.120     0.349     0.061
6    -0.539    -0.881     0.067
8    -1.856    -0.971     0.107
6     0.189    -2.088     0.052
6     1.542    -2.056     0.010
6     2.271    -0.835    -0.012
6     1.561     0.398     0.027
6     2.308     1.589     0.026
6     3.680     1.565    -0.014
6     4.372     0.347    -0.068
6     3.678    -0.824    -0.064
F[B-]1(F)OC=Cc2[n+]1c1ccccc1nc2
9     1.342     1.890     0.939
5     1.546     0.930    -0.032
9     1.487     1.501    -1.298
8     2.853     0.328     0.182
6     3.105    -0.976     0.178
6     2.096    -1.877     0.073
6     0.741    -1.469     0.022
7     0.401    -0.170     0.035
6    -0.954     0.175     0.019
6    -1.382     1.518     0.041
6    -2.725     1.804     0.068
6    -3.685     0.781     0.065
6    -3.282    -0.525     0.006
6    -1.919    -0.855    -0.022
7    -1.568    -2.190    -0.075
6    -0.301    -2.461    -0.050
F[B-]1(F)OC=Cc2[n+]1c1ccccc1cc2
9     1.394    -1.702    -1.139
5     1.483    -0.945     0.023
9     1.224    -1.749     1.124
8     2.820    -0.402     0.137
6     3.131     0.886     0.046
6     2.167     1.832    -0.079
6     0.788     1.500    -0.061
7     0.390     0.209    -0.031
6    -0.970    -0.107    -0.021
6    -1.415    -1.444    -0.097
6    -2.761    -1.722    -0.081
6    -3.722    -0.700     0.026
6    -3.306     0.603     0.080
6    -1.937     0.928     0.045
6    -1.490     2.271     0.040
6    -0.172     2.554    -0.042
Clc1cn2c(c1)[CH+]c1n([B-]2(F)F)cc(c1)Cl
17    -5.060    -0.479    -0.150
6    -3.344    -0.411    -0.093
6    -2.564     0.779    -0.034
7    -1.261     0.401     0.113
6    -1.211    -0.990     0.176
6    -2.524    -1.491     0.045
6    -0.006    -1.679     0.248
6     1.211    -0.997     0.161
7     1.252     0.388     0.014
5     0.005     1.301     0.057
9    -0.031     2.130    -1.047
9     0.056     2.091     1.216
6     2.560     0.762    -0.122
6     3.339    -0.416    -0.071
6     2.521    -1.495     0.118
17     5.056    -0.479    -0.152
Clc1ccc2c(c1)Nc1ccccc1CC2
17    -4.296     0.958    -0.084
6    -2.786     0.092    -0.124
6    -2.719    -1.133    -0.747
6    -1.515    -1.789    -0.703
6    -0.379    -1.310    -0.065
6    -0.465    -0.030     0.535
6    -1.709     0.646     0.438
7     0.652     0.581     1.176
6     1.887     0.631     0.456
6     2.383     1.834    -0.041
6     3.593     1.877    -0.690
6     4.330     0.737    -0.847
6     3.840    -0.461    -0.358
6     2.612    -0.549     0.300
6     2.025    -1.824     0.787
6     0.824    -2.227    -0.062
Clc1ccc2c(c1)N=Cc1c(O2)nccc1
17     4.280    -0.047     0.817
6     2.696     0.172     0.132
6     2.291     1.430    -0.261
6     1.006     1.583    -0.763
6     0.168     0.489    -0.877
6     0.572    -0.795    -0.507
6     1.869    -0.935     0.008
7    -0.171    -1.955    -0.736
6    -1.462    -1.983    -0.596
6    -2.261    -0.873    -0.007
6    -2.058     0.441    -0.415
8    -1.112     0.692    -1.398
7    -2.694     1.496     0.045
6    -3.593     1.269     1.006
6    -3.858     0.024     1.526
6    -3.183    -1.069     1.010
Clc1ccc2c(c1)N=Cc1c(N2)cccc1
17     4.344    -0.203    -0.770
6     2.752     0.158    -0.168
6     2.409     1.457     0.128
6     1.127     1.703     0.572
6     0.205     0.688     0.774
6     0.581    -0.642     0.519
6     1.860    -0.874     0.018
7    -0.169    -1.768     0.887
6    -1.456    -1.831     0.773
6    -2.314    -0.802     0.124
6    -2.142     0.551     0.410
7    -1.092     0.958     1.272
6    -2.999     1.485    -0.168
6    -3.980     1.081    -1.039
6    -4.113    -0.243    -1.382
6    -3.282    -1.184    -0.806
Clc1ccc2c(c1)C=Nc1c(O2)cccc1
17    -4.362    -0.138    -0.768
6    -2.763     0.146    -0.145
6    -2.353     1.439     0.121
6    -1.072     1.651     0.587
6    -0.227     0.573     0.810
6    -0.644    -0.736     0.566
6    -1.929    -0.938     0.060
6     0.279    -1.876     0.824
7     1.533    -1.911     0.538
6     2.236    -0.824    -0.003
6     2.038     0.507     0.366
8     1.040     0.821     1.309
6     2.840     1.530    -0.104
6     3.887     1.237    -0.964
6     4.109    -0.073    -1.348
6     3.300    -1.094    -0.872
Cc1nc(C)cc(c1)C#Cc1ccccc1
6     4.441     2.307    -0.019
6     3.544     1.104     0.002
7     4.140    -0.092    -0.093
6     3.394    -1.204    -0.050
6     4.148    -2.498    -0.136
6     1.997    -1.164     0.046
6     1.349     0.085     0.071
6     2.150     1.232     0.081
6    -0.078     0.174     0.127
6    -1.276     0.194     0.133
6    -2.708     0.101     0.078
6    -3.493     1.258    -0.072
6    -4.865     1.106    -0.188
6    -5.467    -0.153    -0.135
6    -4.676    -1.278     0.037
6    -3.287    -1.157     0.133
Cc1cn2c(c1)[CH-]c1n([B-]2(F)F)cc(c1)C
6    -4.885    -0.594     0.008
6    -3.388    -0.522     0.027
6    -2.580     0.650     0.130
7    -1.253     0.293     0.112
6    -1.215    -1.088     0.006
6    -2.524    -1.575    -0.031
6    -0.012    -1.751    -0.032
6     1.202    -1.110    -0.060
7     1.261     0.293    -0.128
5     0.003     1.196    -0.008
9     0.161     1.986     1.108
9    -0.150     1.996    -1.132
6     2.582     0.634    -0.090
6     3.381    -0.532     0.010
6     2.523    -1.585     0.003
6     4.885    -0.584     0.094
Cc1ccn2c1[CH+]c1c(C)ccn1[B-]2(F)F
6    -3.079    -2.715     0.124
6    -2.565    -1.310     0.011
6    -3.354    -0.201    -0.090
6    -2.535     0.960    -0.142
7    -1.240     0.554    -0.081
6    -1.208    -0.842    -0.003
6    -0.011    -1.537     0.019
6     1.222    -0.850    -0.021
6     2.559    -1.329    -0.018
6     3.040    -2.742    -0.080
6     3.358    -0.199     0.005
6     2.549     0.950     0.024
7     1.247     0.543    -0.022
5     0.000     1.466     0.016
9    -0.024     2.177     1.217
9     0.033     2.385    -1.042
Cc1ccc2n1[B-](F)(F)n1c([CH+]2)ccc1C
6    -2.950    -1.786     0.139
6    -2.541    -0.354     0.093
6    -3.358     0.775     0.018
6    -2.540     1.882    -0.042
6    -1.214     1.435     0.018
7    -1.238     0.040     0.094
5    -0.003    -0.875    -0.041
9     0.043    -1.803     0.984
9    -0.061    -1.560    -1.261
7     1.246     0.031    -0.008
6     1.215     1.429    -0.013
6     0.002     2.134    -0.040
6     2.546     1.880     0.055
6     3.363     0.779     0.077
6     2.541    -0.360     0.035
6     2.961    -1.789     0.037
Cc1ccc2c(n1)oc1c(c2=O)cccc1
6     4.560    -1.238    -0.007
6     3.255    -0.505     0.007
6     3.241     0.899     0.009
6     2.032     1.550     0.006
6     0.845     0.810     0.012
6     0.985    -0.576    -0.002
7     2.141    -1.232     0.015
8    -0.091    -1.417    -0.013
6    -1.352    -0.877    -0.013
6    -1.601     0.481    -0.001
6    -0.481     1.447    -0.008
8    -0.632     2.653    -0.021
6    -2.936     0.937     0.014
6    -3.962     0.023     0.020
6    -3.703    -1.349     0.014
6    -2.416    -1.811    -0.023
Cc1ccc2c(c1)cc1c([o+]2)ccc(c1)C
6     4.984    -1.200     0.081
6     3.648    -0.511     0.011
6     3.571     0.920     0.063
6     2.332     1.537     0.038
6     1.188     0.784    -0.031
6     1.204    -0.629    -0.073
6     2.504    -1.215    -0.050
6     0.018    -1.324    -0.045
6    -1.213    -0.625    -0.036
6    -1.185     0.787    -0.028
8    -0.002     1.468    -0.049
6    -2.341     1.544    -0.002
6    -3.576     0.902     0.041
6    -3.650    -0.522     0.032
6    -2.498    -1.210    -0.002
6    -4.984    -1.195     0.066
Cc1ccc2c(c1)[PH-]=c1c(=[O+]2)ccc(c1)C
6    -5.156     0.818     0.099
6    -3.780     0.216     0.099
6    -3.578    -1.159     0.108
6    -2.312    -1.701     0.037
6    -1.204    -0.864    -0.041
6    -1.363     0.511    -0.016
6    -2.660     1.018     0.061
15    -0.001     1.688    -0.150
6     1.365     0.508    -0.029
6     1.209    -0.870    -0.075
8    -0.001    -1.524    -0.168
6     2.318    -1.704    -0.033
6     3.585    -1.159     0.042
6     3.782     0.213     0.099
6     2.654     1.018     0.077
6     5.146     0.832     0.180
Cc1ccc2c(c1)C(C)(C)[C@@H](CC2(C)C)C
6    -4.173     1.060    -0.031
6    -2.848     0.335     0.018
6    -2.690    -1.050     0.058
6    -1.450    -1.650     0.044
6    -0.278    -0.903     0.016
6    -0.382     0.496     0.003
6    -1.667     1.065    -0.016
6     0.830     1.430    -0.018
6     0.687     2.487     1.084
6     0.888     2.126    -1.378
6     2.122     0.623     0.302
6     2.168    -0.701    -0.375
6     1.055    -1.647    -0.008
6     1.268    -2.358     1.335
6     1.044    -2.734    -1.108
6     3.424     1.422     0.076
Cc1cc[n+]2c(-c3cccc[n+]3CCC2)c1
6    -3.842     1.976     0.646
6    -2.865     0.915     0.266
6    -3.252    -0.337    -0.192
6    -2.314    -1.263    -0.569
7    -1.011    -0.997    -0.495
6    -0.573     0.220    -0.016
6     0.889     0.519    -0.050
6     1.327     1.626    -0.664
6     2.720     1.926    -0.717
6     3.559     1.047    -0.074
6     3.064    -0.071     0.531
7     1.739    -0.343     0.555
6     1.224    -1.581     1.184
6     0.741    -2.599     0.195
6    -0.036    -1.979    -0.967
6    -1.493     1.165     0.357
Cc1cc(c2n1[BH2-]n1c(C)cc(c1[CH+]2)C)C
6     2.965    -2.513     0.066
6     2.535    -1.087     0.003
6     3.359     0.042    -0.025
6     2.574     1.168    -0.004
6     1.218     0.702     0.039
7     1.245    -0.703     0.020
5    -0.009    -1.673    -0.071
7    -1.248    -0.697    -0.019
6    -2.529    -1.090    -0.022
6    -2.952    -2.519    -0.017
6    -3.359     0.040    -0.021
6    -2.576     1.167     0.014
6    -1.217     0.707     0.022
6    -0.004     1.377     0.060
6    -3.088     2.569     0.026
6     3.086     2.573    -0.080
Cc1cc(c2n1[B-](F)(F)n1c([CH-]2)ccc1)C
6     2.405     2.308     0.091
6     2.144     0.842     0.031
6     3.062    -0.232    -0.002
6     2.319    -1.435    -0.024
6     0.978    -1.060    -0.007
7     0.891     0.337     0.019
5    -0.420     1.142    -0.029
9    -0.507     1.881    -1.207
9    -0.474     2.043     1.050
7    -1.607     0.148     0.055
6    -1.425    -1.244     0.054
6    -0.195    -1.825     0.019
6    -2.723    -1.843     0.031
6    -3.658    -0.845     0.004
6    -2.946     0.385     0.020
6     2.803    -2.850    -0.030
Cc1cc(C#Cc2cccnc2)nc(n1)N
6    -4.191    -2.519    -0.021
6    -3.404    -1.240    -0.002
6    -2.028    -1.247    -0.013
6    -1.400    -0.008    -0.002
6     0.051     0.055     0.006
6     1.248    -0.016    -0.019
6     2.707    -0.047     0.025
6     3.414    -1.296     0.013
6     4.787    -1.244     0.003
6     5.389     0.001    -0.009
7     4.745     1.206     0.000
6     3.368     1.109    -0.024
7    -2.062     1.203     0.029
6    -3.449     1.092     0.007
7    -4.117    -0.079     0.027
7    -4.132     2.266    -0.027
C[Si@@H]1[Si](C)(C)[Si](C)(C)[Si@H]([Si]([Si]1(C)C)(C)C)C
6    -0.030    -2.533    -2.048
14    -0.015    -2.292    -0.160
14    -1.915    -1.069     0.470
6    -2.028    -0.936     2.351
6    -3.483    -1.914    -0.173
14    -1.898     1.084    -0.462
6    -3.442     1.976     0.174
6    -2.035     0.929    -2.337
14     0.015     2.292     0.160
14     1.915     1.069    -0.470
14     1.898    -1.084     0.462
6     3.442    -1.976    -0.174
6     2.035    -0.929     2.337
6     3.483     1.914     0.173
6     2.028     0.936    -2.351
6     0.030     2.533     2.048
C[N+]1(C)Cc2c([B-]31OBOBO3)cccc2
6    -1.501    -2.397    -0.345
7    -0.374    -1.589     0.170
6    -0.086    -1.976     1.582
6     0.860    -1.778    -0.659
6     1.707    -0.585    -0.360
6     0.940     0.482     0.090
5    -0.601     0.088     0.078
8    -1.223     0.308    -1.216
5    -2.441     0.866    -1.353
8    -3.163     1.249    -0.245
5    -2.646     1.060     1.013
8    -1.433     0.493     1.186
6     1.608     1.652     0.431
6     2.980     1.737     0.312
6     3.711     0.678    -0.153
6     3.088    -0.503    -0.495
C[C@]12CCC[C@@]2(C)[C@H]2[C@]3(CC1)C[C@@H]3CCC2
6    -1.490    -1.053     1.637
6    -1.688    -0.717     0.159
6    -3.178    -0.338    -0.101
6    -3.255     1.142     0.383
6    -1.801     1.668     0.478
6    -0.956     0.593    -0.238
6    -1.037     0.873    -1.765
6     0.506     0.558     0.236
6     1.191    -0.793    -0.082
6     0.407    -1.787    -0.936
6    -1.122    -1.874    -0.683
6     2.076    -1.374     1.011
6     2.731    -0.810    -0.211
6     3.520     0.497    -0.123
6     2.731     1.672     0.449
6     1.365     1.741    -0.212
C[C@H]1N=C2C[C@@H]3[C@H](C[C@@]2(OC1=O)C)C3(C)C
6     3.484     1.522    -0.347
6     2.365     0.974     0.541
7     1.108     1.568     0.107
6     0.220     0.840    -0.411
6    -1.145     1.392    -0.684
6    -1.987     0.860     0.463
6    -1.857    -0.647     0.656
6    -1.002    -1.352    -0.372
6     0.334    -0.646    -0.658
8     1.330    -1.240     0.222
6     2.431    -0.542     0.549
8     3.408    -1.140     0.909
6     0.786    -0.902    -2.094
6    -3.194    -0.021     0.312
6    -4.204     0.090     1.445
6    -3.835    -0.224    -1.031
C[C@H]1CCCc2c1cc(O)c1c2cccc1
6     3.546     1.662    -0.256
6     2.807     0.335    -0.391
6     3.316    -0.657     0.660
6     2.666    -2.051     0.514
6     1.332    -2.084    -0.296
6     0.590    -0.767    -0.206
6     1.299     0.420    -0.241
6     0.633     1.658    -0.099
6    -0.725     1.704     0.067
8    -1.428     2.871     0.235
6    -1.508     0.511     0.046
6    -0.833    -0.745    -0.092
6    -1.643    -1.914    -0.147
6    -3.006    -1.844    -0.068
6    -3.655    -0.603     0.072
6    -2.916     0.549     0.124
C[C@H]1CCC[C@]2([C@H]1CCc1c2cccc1)C
6    -3.408    -0.940     0.910
6    -2.699    -0.725    -0.426
6    -3.139     0.612    -1.072
6    -2.528     1.820    -0.380
6    -1.004     1.754    -0.365
6    -0.465     0.472     0.317
6    -1.149    -0.749    -0.360
6    -0.570    -2.058     0.181
6     0.871    -2.189    -0.279
6     1.657    -0.903    -0.163
6     1.051     0.335     0.085
6     1.881     1.450     0.186
6     3.256     1.368     0.053
6     3.869     0.135    -0.212
6     3.042    -0.971    -0.315
6    -0.664     0.589     1.839
C[C@H]1CCC[C@]2([C@H]1CCC1=C2CCCC1)C
6    -3.483     0.917    -0.801
6    -2.709     0.692     0.503
6    -3.091    -0.672     1.101
6    -2.489    -1.829     0.383
6    -0.954    -1.745     0.353
6    -0.456    -0.465    -0.345
6    -1.146     0.743     0.357
6    -0.625     2.061    -0.197
6     0.833     2.183     0.126
6     1.606     0.885     0.093
6     1.054    -0.287    -0.145
6     1.888    -1.541    -0.221
6     3.387    -1.269    -0.345
6     3.806    -0.191     0.671
6     3.091     1.070     0.324
6    -0.711    -0.553    -1.859
C[C@@H]1C[C@H](O)[C@@]23[C@H]([C@H]1C)CCC=C3COC2
6    -3.699    -1.382    -0.156
6    -2.351    -0.657    -0.311
6    -1.229    -1.663    -0.567
6     0.078    -0.994    -0.888
8     1.099    -1.909    -1.282
6     0.523    -0.058     0.262
6    -0.615     0.966     0.560
6    -2.013     0.333     0.822
6    -3.081     1.446     0.855
6    -0.618     1.973    -0.613
6     0.679     2.754    -0.736
6     1.869     1.913    -0.574
6     1.797     0.661    -0.110
6     2.950    -0.197     0.295
8     2.395    -1.240     1.081
6     1.059    -0.900     1.428
C[C@@H]1CCC[C@@]2([C@@H]1CCc1c2cccc1)C
6     3.418    -1.027     0.781
6     2.704    -0.683    -0.540
6     3.112     0.707    -1.050
6     2.494     1.842    -0.247
6     0.978     1.774    -0.278
6     0.457     0.464     0.329
6     1.149    -0.722    -0.380
6     0.627    -2.039     0.164
6    -0.845    -2.189    -0.209
6    -1.649    -0.920    -0.123
6    -1.048     0.321     0.096
6    -1.894     1.436     0.148
6    -3.255     1.346    -0.027
6    -3.858     0.140    -0.241
6    -3.042    -0.984    -0.293
6     0.651     0.535     1.870
C[C@@H]1CCC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CCC1)C
6    -3.132     1.189     1.015
6    -2.604     0.770    -0.372
6    -3.146    -0.624    -0.819
6    -2.512    -1.766    -0.012
6    -0.997    -1.783    -0.148
6    -0.328    -0.464     0.273
6    -1.035     0.719    -0.451
6    -0.365     2.063    -0.138
6     1.148     2.073    -0.421
6     1.830     0.896     0.261
6     1.179    -0.440    -0.167
6     1.356    -0.669    -1.693
6     2.145    -1.445     0.516
6     3.546    -0.856     0.263
6     3.343     0.684     0.078
6    -0.428    -0.348     1.813
C[C@@H]1CCC[C@@]2(C1)N(C)C(=O)[C@H]1[N@@]2OCC1
6    -3.587     0.853     1.523
6    -2.594     0.528     0.401
6    -3.222    -0.404    -0.629
6    -2.234    -0.770    -1.724
6    -0.966    -1.430    -1.157
6    -0.308    -0.492    -0.104
6    -1.328    -0.117     0.963
7     0.868    -1.151     0.511
6     0.783    -2.357     1.338
6     2.028    -0.711     0.033
8     3.157    -1.141     0.291
6     1.743     0.451    -0.913
7     0.281     0.705    -0.800
8     0.177     1.897     0.072
6     1.477     2.225     0.595
6     2.427     1.737    -0.471
CC1N(C)c2cccc3c2c(N1C)ccc3
6    -2.132    -0.025    -1.689
6    -2.227     0.063    -0.161
7    -1.572    -1.119     0.452
6    -2.301    -2.388     0.443
6    -0.202    -1.223     0.207
6     0.462    -2.430     0.100
6     1.851    -2.468    -0.110
6     2.585    -1.321    -0.205
6     1.948    -0.058    -0.087
6     0.544    -0.007     0.097
6    -0.126     1.253     0.199
7    -1.512     1.248     0.366
6    -2.163     2.549     0.194
6     0.643     2.413     0.160
6     2.031     2.341     0.015
6     2.683     1.149    -0.115
CC1(C)c2ccccc2Oc2c1cccc2
6    -0.004    -2.199    -1.324
6     0.004    -1.355    -0.030
6     0.014    -2.300     1.189
6     1.254    -0.478     0.006
6     2.530    -1.058     0.045
6     3.701    -0.303     0.075
6     3.570     1.088     0.036
6     2.330     1.713    -0.007
6     1.182     0.908    -0.014
8    -0.002     1.605    -0.090
6    -1.189     0.908    -0.015
6    -1.249    -0.481    -0.002
6    -2.521    -1.061     0.025
6    -3.699    -0.312     0.063
6    -3.582     1.083     0.055
6    -2.338     1.708     0.019
CC1(C)Sc2c(S1)cc1c(c2)SC(S1)(C)C
6    -3.801    -0.092    -1.764
6    -3.718    -0.037    -0.245
6    -5.106    -0.043     0.390
16    -2.806     1.469     0.284
6    -1.199     0.735     0.152
6    -1.197    -0.663     0.186
16    -2.757    -1.441     0.407
6     0.002    -1.396     0.012
6     1.199    -0.662    -0.180
6     1.204     0.728    -0.137
6    -0.000     1.449     0.022
16     2.795     1.470    -0.283
6     3.722    -0.028     0.230
16     2.758    -1.444    -0.403
6     5.102    -0.031    -0.422
6     3.820    -0.101     1.743
CC1(C)O[C@H]2[C@@H](O1)CO[C@H]1[C@@H]2OC(O1)(C)C
6     3.795    -1.283     0.372
6     2.827    -0.256    -0.153
6     3.388     0.634    -1.230
8     1.667    -0.899    -0.679
6     0.660    -0.905     0.330
6     0.999     0.315     1.204
8     2.384     0.550     0.927
6     0.149     1.526     0.854
8    -0.092     1.583    -0.557
6    -0.961     0.574    -0.996
6    -0.671    -0.817    -0.391
8    -1.706    -1.000     0.573
6    -2.843    -0.284     0.084
8    -2.290     0.856    -0.593
6    -3.657     0.169     1.266
6    -3.636    -1.127    -0.902
CC1(C)O[C@@H]2[C@H](O1)CO[C@@H]1[C@H]2OC(O1)(C)C
6     3.604    -0.178    -1.340
6     2.848     0.299    -0.127
6     3.670     1.164     0.786
8     1.694     1.004    -0.566
6     0.691     0.819     0.427
6     1.074    -0.502     1.112
8     2.334    -0.833     0.549
6     0.094    -1.599     0.824
8    -0.234    -1.625    -0.569
6    -0.948    -0.509    -1.019
6    -0.635     0.800    -0.290
8    -1.675     0.911     0.676
6    -2.841     0.333     0.083
8    -2.338    -0.699    -0.789
6    -3.625     1.337    -0.715
6    -3.641    -0.310     1.189
CC1(C)OC[C@H]2[C@@H](O1)[C@@H]1OC(O[C@@H]1O2)(C)C
6    -3.323    -0.902     1.315
6    -2.820    -0.429    -0.040
6    -3.748    -0.829    -1.163
8    -2.733     0.998    -0.116
6    -1.770     1.566     0.775
6    -0.424     0.934     0.613
6    -0.482    -0.589     0.524
8    -1.541    -0.994    -0.349
6     0.806    -0.902    -0.196
8     1.874    -0.878     0.741
6     2.974    -0.185     0.153
8     2.381     0.726    -0.781
6     1.065     0.331    -1.078
8     0.139     1.319    -0.653
6     3.879    -1.145    -0.585
6     3.683     0.591     1.226
C=C1c2ccccc2C=Cc2c1cccc2
6     0.026     1.978    -1.718
6    -0.001     1.015    -0.777
6    -1.259     0.499    -0.186
6    -2.150     1.397     0.411
6    -3.366     0.991     0.903
6    -3.734    -0.330     0.801
6    -2.847    -1.242     0.254
6    -1.589    -0.865    -0.225
6    -0.680    -1.892    -0.725
6     0.648    -1.898    -0.684
6     1.557    -0.875    -0.171
6     1.267     0.502    -0.195
6     2.205     1.406     0.312
6     3.418     0.964     0.816
6     3.709    -0.371     0.842
6     2.797    -1.278     0.341
C1Cc2ccc(cc2)CCc2ccc1cc2
6     2.765    -0.850    -0.037
6     2.819     0.720     0.038
6     1.454     1.363    -0.048
6     0.735     1.659     1.102
6    -0.650     1.680     1.088
6    -1.348     1.410    -0.076
6    -0.625     1.401    -1.257
6     0.758     1.382    -1.245
6    -2.756     0.862    -0.024
6    -2.821    -0.699     0.006
6    -1.456    -1.347     0.062
6    -0.754    -1.663    -1.091
6     0.634    -1.695    -1.091
6     1.362    -1.417     0.060
6     0.633    -1.427     1.253
6    -0.751    -1.380     1.262
C1C[C@H]2[C@@H](N1)c1ccccc1N1[C@@H]2CCC1
6     0.728     3.335     0.371
6    -0.372     2.502     1.021
6    -0.826     1.563    -0.100
6     0.504     1.230    -0.803
7     1.321     2.420    -0.608
6     1.126    -0.049    -0.291
6     2.481    -0.198    -0.042
6     3.009    -1.442     0.300
6     2.175    -2.535     0.366
6     0.807    -2.408     0.149
6     0.267    -1.154    -0.152
7    -1.097    -0.907    -0.335
6    -1.593     0.318     0.339
6    -3.081     0.263     0.012
6    -3.418    -1.231    -0.017
6    -2.068    -1.959    -0.053
C1C[C@H]2C[C@@H]1c1c2cc2c(c1)[C@@H]1CC[C@H]2C1
6    -3.295    -0.763    -0.999
6    -3.329     0.796    -0.957
6    -2.621     1.124     0.391
6    -3.152    -0.031     1.275
6    -2.609    -1.148     0.348
6    -1.164    -0.710     0.221
6    -1.176     0.695     0.229
6    -0.014     1.425    -0.002
6     1.164     0.710    -0.221
6     1.176    -0.695    -0.229
6     0.013    -1.425     0.002
6     2.621    -1.124    -0.391
6     3.329    -0.796     0.957
6     3.296     0.763     0.999
6     2.609     1.148    -0.348
6     3.152     0.030    -1.275
C1C[C@@H]2c3c([C@H]1c1c2cccc1)cccc3
6     0.010    -1.794    -1.467
6     0.062    -0.452    -2.241
6    -0.001     0.729    -1.248
6     1.199     0.572    -0.352
6     1.231    -0.642     0.324
6     0.001    -1.527     0.076
6    -1.248    -0.655     0.307
6    -1.223     0.549    -0.403
6    -2.270     1.445    -0.309
6    -3.345     1.156     0.513
6    -3.390    -0.043     1.195
6    -2.349    -0.963     1.090
6     2.355    -0.966     1.064
6     3.396    -0.055     1.163
6     3.335     1.167     0.538
6     2.237     1.480    -0.249
C1CN[P@@]2(=N[PH2]=N[P@]3(=N2)NCCCO3)OC1
6     4.356    -0.814     0.011
6     3.719    -0.198     1.248
7     2.313    -0.685     1.361
15     1.382    -0.249     0.055
7     1.410     1.340    -0.144
15     0.088     2.208    -0.106
7    -1.304     1.432    -0.142
15    -1.405    -0.174    -0.015
7    -0.032    -0.958     0.131
7    -2.299    -0.839    -1.222
6    -3.731    -0.472    -1.263
6    -4.391    -0.868     0.050
6    -3.714    -0.211     1.244
8    -2.282    -0.525     1.260
8     2.203    -0.899    -1.145
6     3.594    -0.483    -1.256
C1CNCC[N@]2CNC[C@@H]2CNCCNC1
6     3.578    -0.708     0.141
6     2.592    -1.839    -0.115
7     1.261    -1.477     0.355
6     0.264    -2.534     0.201
6    -1.066    -2.050     0.760
7    -1.574    -0.881     0.068
6    -2.594    -1.152    -0.954
7    -3.197     0.121    -1.288
6    -3.300     0.836    -0.012
6    -2.133     0.252     0.899
6    -1.072     1.264     1.211
7    -0.607     1.889     0.001
6     0.662     2.678     0.244
6     1.911     1.900     0.392
7     2.147     1.112    -0.804
6     3.456     0.465    -0.823
C1CC[C@]2(OC1)OCCC1(C2)SCCCS1
6     4.206    -0.801     0.546
6     4.154     0.697     0.247
6     2.827     1.281     0.702
6     1.643     0.498     0.145
8     1.786    -0.877     0.467
6     2.996    -1.487    -0.048
8     1.681     0.692    -1.266
6     0.606     0.040    -1.971
6    -0.717     0.628    -1.531
6    -0.924     0.402    -0.020
6     0.306     0.938     0.725
16    -1.161    -1.373     0.391
6    -2.762    -1.723    -0.378
6    -3.913    -0.866     0.127
6    -3.739     0.614    -0.195
16    -2.323     1.382     0.627
C1=C[C@@H]2c3c([C@H]1c1c2cccc1)cccc3
6    -0.018    -2.302     0.342
6    -0.017    -2.089    -0.973
6    -0.000    -0.617    -1.374
6     1.210     0.001    -0.695
6     1.224    -0.206     0.681
6     0.007    -1.005     1.171
6    -1.222    -0.201     0.681
6    -1.207     0.001    -0.696
6    -2.224     0.704    -1.302
6    -3.260     1.208    -0.527
6    -3.268     1.014     0.823
6    -2.257     0.296     1.447
6     2.267     0.284     1.448
6     3.283     0.999     0.820
6     3.261     1.203    -0.537
6     2.220     0.711    -1.308
c1ccc2c(c1)nc1c(n2)[C@@H]2C[C@H]1cc2
6     3.732    -0.695    -0.098
6     3.731     0.702    -0.108
6     2.546     1.395    -0.069
6     1.318     0.705     0.016
6     1.334    -0.711     0.017
6     2.554    -1.400    -0.049
7     0.145    -1.444     0.075
6    -0.928    -0.710     0.184
6    -0.925     0.727     0.182
7     0.145     1.445     0.090
6    -2.381     1.151     0.287
6    -2.898    -0.003     1.210
6    -2.373    -1.146     0.292
6    -3.023    -0.722    -1.028
6    -3.024     0.707    -1.028
c1ccc2c(c1)c1ccccc1o[pH]o2
6     2.823    -1.917     0.581
6     3.523    -0.846     0.069
6     2.945     0.304    -0.414
6     1.548     0.361    -0.339
6     0.781    -0.725     0.083
6     1.454    -1.851     0.557
6    -0.697    -0.772    -0.037
6    -1.284    -1.924    -0.568
6    -2.649    -2.078    -0.651
6    -3.434    -1.042    -0.132
6    -2.930     0.128     0.411
6    -1.528     0.237     0.414
8    -0.926     1.375     0.956
15    -0.191     2.446    -0.059
8     0.879     1.489    -0.823
c1ccc2c(c1)Sc1ccccc1C=N2
6     3.257    -0.877     1.122
6     3.444     0.487     1.130
6     2.564     1.317     0.468
6     1.463     0.802    -0.217
6     1.285    -0.585    -0.230
6     2.182    -1.410     0.453
16    -0.025    -1.308    -1.183
6    -1.382    -0.560    -0.324
6    -2.301    -1.365     0.334
6    -3.301    -0.802     1.090
6    -3.389     0.566     1.218
6    -2.505     1.379     0.531
6    -1.504     0.830    -0.267
6    -0.573     1.719    -1.018
7     0.709     1.707    -0.972
c1ccc2c(c1)Oc1ccccc1C=N2
6    -3.111     1.373     0.500
6    -3.441     0.104     0.958
6    -2.609    -0.966     0.681
6    -1.426    -0.814    -0.043
6    -1.129     0.483    -0.497
6    -1.943     1.557    -0.228
8     0.018     0.686    -1.289
6     1.174     0.473    -0.523
6     1.969     1.550    -0.195
6     3.122     1.335     0.553
6     3.448     0.064     0.977
6     2.643    -1.012     0.639
6     1.492    -0.822    -0.141
6     0.599    -1.960    -0.503
7    -0.695    -1.953    -0.396
c1ccc2c(c1)Nc1ccccc1CC2
6     3.408    -1.190     0.282
6     3.616     0.055     0.869
6     2.643     1.032     0.762
6     1.446     0.829     0.061
6     1.248    -0.441    -0.507
6     2.221    -1.431    -0.387
7     0.024    -0.787    -1.179
6    -1.213    -0.560    -0.478
6    -1.941    -1.621     0.053
6    -3.130    -1.352     0.732
6    -3.576    -0.045     0.872
6    -2.834     1.006     0.340
6    -1.646     0.763    -0.338
6    -0.767     1.861    -0.869
6     0.496     2.013    -0.015
c1ccc2c(c1)CCc1c(C2)cccc1
6     3.704     0.118    -0.823
6     3.506    -1.151    -0.309
6     2.320    -1.447     0.346
6     1.296    -0.496     0.487
6     1.492     0.794    -0.029
6     2.711     1.073    -0.675
6     0.505     1.958     0.024
6    -0.748     1.804     0.887
6    -1.665     0.730     0.371
6    -1.275    -0.615     0.473
6     0.021    -0.984     1.177
6    -2.081    -1.605    -0.085
6    -3.260    -1.274    -0.745
6    -3.661     0.052    -0.832
6    -2.865     1.043    -0.266
c1ccc2c(c1)C=Cc1c(N2)cccc1
6     3.623    -0.025    -0.802
6     3.245    -1.313    -0.510
6     2.050    -1.551     0.134
6     1.229    -0.495     0.463
6     1.577     0.819     0.156
6     2.813     1.028    -0.461
6     0.685     1.938     0.382
6    -0.648     1.937     0.338
6    -1.547     0.820     0.099
6    -1.223    -0.491     0.445
7    -0.006    -0.749     1.154
6    -2.073    -1.542     0.143
6    -3.292    -1.288    -0.458
6    -3.644     0.005    -0.770
6    -2.789     1.031    -0.505
c1ccc2c(c1)C=Cc1c(C2)cccc1
6    -3.659    -0.031    -0.807
6    -3.336     1.255    -0.496
6    -2.141     1.546     0.151
6    -1.261     0.531     0.472
6    -1.548    -0.797     0.133
6    -2.795    -1.041    -0.497
6    -0.659    -1.911     0.377
6     0.683    -1.911     0.418
6     1.582    -0.793     0.177
6     1.265     0.526     0.511
6    -0.006     0.852     1.260
6     2.126     1.547     0.140
6     3.299     1.286    -0.538
6     3.645    -0.015    -0.839
6     2.805    -1.045    -0.462
c1ccc2c(-c3ccccc3COC2)c1
6     2.871    -1.618    -0.597
6     3.548    -0.536    -0.017
6     2.831     0.544     0.476
6     1.436     0.516     0.469
6     0.743    -0.594    -0.023
6    -0.743    -0.594     0.023
6    -1.475    -1.642     0.608
6    -2.871    -1.618     0.597
6    -3.548    -0.535     0.017
6    -2.831     0.545    -0.476
6    -1.436     0.516    -0.469
6    -0.654     1.686    -1.016
8     0.000     2.468     0.000
6     0.655     1.686     1.016
6     1.475    -1.642    -0.608
c1ccc2c(-c3ccccc3CNC2)c1
6    -2.849     1.695     0.477
6    -3.530     0.562     0.027
6    -2.843    -0.567    -0.378
6    -1.451    -0.606    -0.368
6    -0.749     0.524     0.077
6     0.740     0.528     0.024
6     1.401     1.657    -0.452
6     2.791     1.717    -0.551
6     3.521     0.610    -0.109
6     2.873    -0.514     0.376
6     1.481    -0.595     0.434
6     0.772    -1.828     0.960
7     0.012    -2.619    -0.029
6    -0.716    -1.776    -0.981
6    -1.456     1.650     0.497
c1ccc2c(-c3ccccc3C32CC3)c1
6     3.065     1.513     0.002
6     3.474     0.174    -0.018
6     2.526    -0.832    -0.027
6     1.176    -0.549    -0.007
6     0.799     0.819     0.007
6    -0.652     0.869     0.001
6    -1.543     1.963     0.002
6    -2.892     1.709    -0.008
6    -3.379     0.446    -0.003
6    -2.553    -0.654    -0.016
6    -1.173    -0.441    -0.008
6    -0.055    -1.383    -0.001
6    -0.259    -2.717     0.781
6    -0.266    -2.756    -0.736
6     1.734     1.842     0.031
c1ccc2-c3[n+]4c(-c2c1)cccc4c[cH-]3
6     3.465     0.889     0.038
6     3.581    -0.485     0.006
6     2.468    -1.311    -0.018
6     1.205    -0.723    -0.031
6    -0.131    -1.281    -0.023
7    -0.960    -0.179    -0.015
6    -0.325     1.048    -0.022
6     1.091     0.699    -0.022
6     2.220     1.494     0.034
6    -1.155     2.122    -0.020
6    -2.554     1.904     0.002
6    -3.130     0.639     0.019
6    -2.290    -0.490     0.009
6    -2.350    -1.928     0.032
6    -0.978    -2.368     0.013
c1cc2c(s1)c1ccsc1c1c2scc1
6    -2.261     2.731     0.006
6    -0.906     2.690     0.004
6    -0.277     1.391     0.025
6    -1.315     0.464     0.012
16    -2.908     1.101    -0.023
6    -1.043    -0.938     0.016
6    -1.905    -2.113    -0.006
6    -1.241    -3.274     0.010
16     0.489    -3.078    -0.005
6     0.269    -1.370     0.020
6     1.348    -0.441     0.018
6     1.061     0.918     0.022
16     2.430     1.957     0.002
6     3.474     0.586    -0.027
6     2.765    -0.592    -0.029
[SiH2]1[C@@H]2c3c([C@H]1c1c2cccc1)cccc3
14    -0.175     2.239    -0.021
6     0.011     0.760    -1.268
6    -1.175    -0.004    -0.704
6    -1.188     0.018     0.699
6     0.012     0.781     1.238
6     1.243     0.091     0.691
6     1.243     0.078    -0.707
6     2.280    -0.541    -1.390
6     3.310    -1.134    -0.663
6     3.308    -1.122     0.710
6     2.271    -0.516     1.406
6    -2.228    -0.560     1.405
6    -3.249    -1.200     0.703
6    -3.228    -1.244    -0.674
6    -2.199    -0.643    -1.397
[O-][n+]1c2ccccc2cc2c1cccc2
8     0.005     2.418     0.039
7     0.007     1.122     0.029
6    -1.195     0.440     0.008
6    -2.397     1.151    -0.041
6    -3.572     0.493    -0.075
6    -3.625    -0.912    -0.012
6    -2.464    -1.609     0.039
6    -1.192    -0.974     0.038
6    -0.008    -1.688     0.026
6     1.205    -0.981     0.006
6     1.191     0.431     0.013
6     2.396     1.154    -0.007
6     3.563     0.491    -0.023
6     3.618    -0.906    -0.036
6     2.464    -1.619    -0.022
[NH2+]=C1c2cccn2[B-](n2c1ccc2)(F)F
7     0.104     3.020     0.129
6     0.010     1.692     0.038
6     1.237     0.950    -0.023
6     2.562     1.377    -0.009
6     3.360     0.235    -0.108
6     2.507    -0.851    -0.171
7     1.221    -0.429    -0.127
5    -0.016    -1.315     0.052
7    -1.239    -0.390    -0.029
6    -1.237     1.002    -0.014
6    -2.576     1.429    -0.072
6    -3.370     0.291    -0.111
6    -2.520    -0.806    -0.081
9    -0.074    -2.288    -0.949
9     0.037    -1.948     1.288
[CH-]=C=C1NC(C[C@@]21CCC[C@H](C2)C)(C)C
6     0.658     3.150    -0.889
6     0.142     2.080    -0.476
6    -0.547     0.971    -0.120
7    -1.862     0.840    -0.397
6    -2.426    -0.499    -0.001
6    -1.347    -1.114     0.757
6     0.071    -0.224     0.553
6     0.912    -0.001     1.781
6     2.343     0.346     1.493
6     3.016    -0.510     0.570
6     2.274    -0.702    -0.675
6     0.798    -1.166    -0.433
6     2.804    -1.622    -1.680
6    -2.824    -1.322    -1.240
6    -3.704    -0.367     0.824
[C-3]c1c2nc[c-]cc2[c-]c2c1nc[c-]c2
6     0.013    -2.662     0.060
6     0.004    -1.136    -0.046
6     1.232    -0.456    -0.017
7     2.383    -1.205     0.021
6     3.509    -0.530     0.032
6     3.637     0.885    -0.003
6     2.477     1.628    -0.011
6     1.205     0.968    -0.019
6    -0.004     1.656    -0.004
6    -1.198     0.956    -0.006
6    -1.233    -0.470    -0.036
7    -2.380    -1.202    -0.055
6    -3.519    -0.538     0.000
6    -3.626     0.887     0.057
6    -2.501     1.620     0.033
Oc1cccc2c1c1ccccc1cc2
8    -1.081     2.485    -0.075
6    -1.571     1.200    -0.041
6    -2.949     1.030    -0.011
6    -3.497    -0.274     0.082
6    -2.629    -1.344     0.087
6    -1.232    -1.183     0.013
6    -0.652     0.116    -0.023
6     0.810     0.240    -0.018
6     1.508     1.465     0.043
6     2.882     1.507     0.068
6     3.631     0.334     0.046
6     2.992    -0.874     0.004
6     1.586    -0.954    -0.036
6     0.948    -2.233    -0.076
6    -0.389    -2.340    -0.039
Oc1ccc2c(c1)n(C)c1c2cccc1
8     4.331     0.147    -0.077
6     2.987    -0.097    -0.020
6     2.598    -1.437    -0.056
6     1.262    -1.802    -0.009
6     0.299    -0.786     0.093
6     0.727     0.561     0.097
6     2.069     0.920     0.057
7    -0.365     1.395     0.094
6    -0.330     2.831    -0.109
6    -1.512     0.617     0.046
6    -1.156    -0.742     0.060
6    -2.170    -1.703    -0.001
6    -3.476    -1.279    -0.065
6    -3.808     0.066    -0.075
6    -2.834     1.028    -0.025
Oc1cc2ccccc2c2c1cccc2
8    -1.648     2.789    -0.028
6    -0.815     1.702    -0.011
6     0.527     1.916    -0.017
6     1.432     0.794     0.010
6     2.832     0.994    -0.000
6     3.698    -0.070     0.007
6     3.209    -1.370     0.004
6     1.856    -1.595     0.011
6     0.930    -0.532     0.007
6    -0.507    -0.744    -0.002
6    -1.372     0.371     0.021
6    -2.768     0.161     0.067
6    -3.296    -1.100     0.026
6    -2.447    -2.210    -0.046
6    -1.083    -2.032    -0.040
OC1c2ccccc2Oc2c1cccc2
8    -0.003    -2.600    -0.155
6     0.003    -1.352     0.533
6     1.234    -0.540     0.177
6     2.465    -1.140    -0.055
6     3.598    -0.383    -0.284
6     3.515     0.993    -0.284
6     2.315     1.611    -0.081
6     1.177     0.840     0.139
8    -0.002     1.538     0.317
6    -1.183     0.836     0.152
6    -1.237    -0.546     0.204
6    -2.471    -1.141    -0.045
6    -3.593    -0.380    -0.295
6    -3.511     0.996    -0.295
6    -2.305     1.620    -0.081
OC1c2ccccc2Cc2c1cccc2
8     0.027     2.337    -0.693
6     0.002     1.306     0.299
6     1.271     0.467     0.174
6     2.498     1.121     0.296
6     3.683     0.445     0.196
6     3.676    -0.921    -0.041
6     2.488    -1.582    -0.159
6     1.269    -0.904    -0.045
6    -0.002    -1.711    -0.198
6    -1.270    -0.897    -0.035
6    -1.275     0.481     0.154
6    -2.509     1.140     0.229
6    -3.696     0.448     0.158
6    -3.683    -0.924     0.000
6    -2.487    -1.580    -0.103
OC1(CCCCC1)C#Cc1ccccc1
8    -2.423    -2.109     0.661
6    -2.108    -0.776     0.281
6    -2.798     0.205     1.246
6    -2.821     1.638     0.721
6    -3.409     1.722    -0.667
6    -2.669     0.811    -1.625
6    -2.694    -0.608    -1.129
6    -0.651    -0.548     0.261
6     0.523    -0.352     0.195
6     1.941    -0.118     0.097
6     2.731    -0.938    -0.702
6     4.090    -0.695    -0.815
6     4.665     0.357    -0.152
6     3.895     1.172     0.637
6     2.534     0.938     0.771
O=c1occc2c1n(C)c1c2cccc1
8     2.870     1.548     0.010
6     2.257     0.499     0.020
8     2.984    -0.656     0.153
6     2.428    -1.913     0.030
6     1.120    -2.142    -0.115
6     0.266    -0.976    -0.091
6     0.847     0.283    -0.063
7    -0.118     1.263    -0.053
6     0.068     2.708    -0.029
6    -1.352     0.637    -0.040
6    -1.155    -0.766    -0.066
6    -2.295    -1.585     0.003
6    -3.535    -1.008     0.083
6    -3.692     0.386     0.088
6    -2.618     1.217     0.025
O=c1occ2c(-c3ccccc3C2=O)c1
8    -3.865     1.348    -0.034
6    -2.819     0.747    -0.006
8    -2.930    -0.648     0.002
6    -1.848    -1.480     0.003
6    -0.615    -0.950     0.010
6    -0.441     0.468     0.020
6     1.001     0.734     0.013
6     1.690     1.936     0.036
6     3.073     1.890     0.013
6     3.743     0.697    -0.027
6     3.070    -0.506    -0.045
6     1.686    -0.466    -0.019
6     0.713    -1.593    -0.001
8     0.972    -2.781     0.020
6    -1.498     1.296     0.020
O=c1oc2ccccc2c2c1CCCO2
8    -1.336     2.809     0.068
6    -0.747     1.758    -0.008
8     0.642     1.835    -0.057
6     1.432     0.707    -0.032
6     2.810     0.891    -0.074
6     3.623    -0.218    -0.005
6     3.093    -1.497     0.091
6     1.725    -1.673     0.104
6     0.871    -0.562     0.035
6    -0.573    -0.659    -0.010
6    -1.356     0.446    -0.050
6    -2.863     0.357    -0.070
6    -3.275    -1.064     0.358
6    -2.438    -2.105    -0.338
8    -1.034    -1.926    -0.011
O=c1oc2ccccc2c2c1CC=CO2
8    -1.336    -2.792    -0.053
6    -0.738    -1.752    -0.037
8     0.631    -1.819    -0.064
6     1.423    -0.694    -0.026
6     2.782    -0.894     0.065
6     3.607     0.205     0.099
6     3.089     1.477     0.030
6     1.734     1.675    -0.051
6     0.873     0.577    -0.067
6    -0.560     0.646    -0.041
6    -1.343    -0.441     0.011
6    -2.818    -0.365     0.272
6    -3.277     1.035    -0.020
6    -2.415     2.114    -0.068
8    -1.066     1.921    -0.009
O=c1ccc2c(o1)ccc1c2cccc1
8    -4.288     0.100    -0.072
6    -3.096     0.268    -0.013
6    -2.392     1.549     0.013
6    -1.038     1.615     0.032
6    -0.248     0.419     0.034
6    -0.927    -0.791     0.032
8    -2.294    -0.853     0.023
6    -0.269    -2.036     0.019
6     1.097    -2.052    -0.002
6     1.855    -0.852     0.007
6     1.190     0.403     0.024
6     1.972     1.587     0.014
6     3.347     1.514    -0.019
6     4.005     0.268    -0.047
6     3.272    -0.891    -0.029
O=c1ccc2c(o1)c1ccccc1cc2
8     3.366    -1.759     0.001
6     2.663    -0.792     0.006
6     3.122     0.571     0.042
6     2.267     1.627     0.006
6     0.846     1.373    -0.020
6     0.414     0.068    -0.018
8     1.308    -0.988    -0.027
6    -0.951    -0.309     0.004
6    -1.384    -1.659    -0.002
6    -2.725    -1.932     0.001
6    -3.675    -0.904     0.008
6    -3.285     0.403     0.017
6    -1.915     0.741     0.006
6    -1.459     2.078    -0.007
6    -0.144     2.395    -0.010
O=c1c2ccccc2sc2c1cccc2
8    -0.014    -2.584    -0.118
6    -0.009    -1.366    -0.057
6    -1.283    -0.615     0.004
6    -2.465    -1.362     0.083
6    -3.703    -0.784     0.126
6    -3.748     0.603     0.047
6    -2.632     1.407    -0.030
6    -1.371     0.773    -0.024
16     0.017     1.823    -0.071
6     1.371     0.745    -0.004
6     1.278    -0.643    -0.025
6     2.464    -1.383    -0.000
6     3.685    -0.767     0.064
6     3.761     0.610     0.101
6     2.625     1.359     0.063
O=c1c2ccccc2oc2c1cccc2
8     0.010     2.563    -0.040
6    -0.007     1.341    -0.037
6     1.239     0.545    -0.011
6     2.494     1.157     0.054
6     3.644     0.402     0.086
6     3.561    -0.992     0.031
6     2.334    -1.625    -0.027
6     1.177    -0.844    -0.038
8     0.003    -1.539    -0.076
6    -1.183    -0.843    -0.022
6    -1.237     0.548    -0.027
6    -2.504     1.164    -0.008
6    -3.644     0.394     0.049
6    -3.559    -0.990     0.077
6    -2.333    -1.621     0.027
O=c1c2ccccc2nc2n1cccc2
8     0.107    -2.482     0.039
6     0.005    -1.261     0.018
6    -1.225    -0.507     0.006
6    -2.461    -1.187    -0.039
6    -3.630    -0.476    -0.044
6    -3.603     0.916    -0.013
6    -2.423     1.611     0.012
6    -1.185     0.907     0.020
7    -0.009     1.612     0.035
6     1.116     0.942     0.018
7     1.185    -0.464     0.010
6     2.414    -1.121    -0.006
6     3.565    -0.447    -0.039
6     3.546     0.968    -0.033
6     2.367     1.623    -0.005
O=c1c2ccccc2[nH]c2c1cccc2
8    -0.030     2.492    -0.117
6    -0.001     1.245    -0.071
6    -1.228     0.485    -0.013
6    -2.462     1.149     0.080
6    -3.644     0.460     0.128
6    -3.622    -0.923     0.087
6    -2.435    -1.621    -0.008
6    -1.203    -0.927    -0.060
7     0.006    -1.598    -0.157
6     1.212    -0.918    -0.065
6     1.236     0.495    -0.036
6     2.473     1.157     0.057
6     3.643     0.473     0.127
6     3.625    -0.926     0.094
6     2.439    -1.606     0.018
O=c1[nH]ccc2-c3c(OCc12)cccc3
8     3.278    -1.379     0.428
6     2.560    -0.412     0.172
7     3.120     0.842    -0.081
6     2.357     1.959    -0.415
6     0.996     1.924    -0.393
6     0.369     0.677    -0.036
6    -1.097     0.484     0.075
6    -1.599    -0.777    -0.241
8    -0.736    -1.809    -0.527
6     0.456    -1.774     0.266
6     1.131    -0.445     0.134
6    -2.962    -1.014    -0.310
6    -3.841    -0.011     0.032
6    -3.373     1.203     0.459
6    -2.021     1.452     0.484
O=c1[nH]c2ccccc2c2c1cccc2
8     1.537    -2.732     0.037
6     0.832    -1.712    -0.007
7    -0.545    -1.841    -0.094
6    -1.433    -0.736    -0.022
6    -2.800    -0.945     0.030
6    -3.675     0.116     0.041
6    -3.188     1.411     0.013
6    -1.822     1.630     0.008
6    -0.917     0.560    -0.009
6     0.529     0.770    -0.021
6     1.357    -0.356     0.008
6     2.767    -0.203     0.038
6     3.308     1.051     0.030
6     2.504     2.170    -0.020
6     1.128     2.030    -0.029
O=c1[nH]c(=O)c2c(c3c1ccs3)scc2
8    -2.175     2.704     0.297
6    -1.252     1.933     0.079
7     0.031     2.478    -0.108
6     1.317     1.899    -0.114
8     2.280     2.644    -0.205
6     1.573     0.451    -0.006
6     0.707    -0.621    -0.025
6    -0.720    -0.600    -0.068
6    -1.565     0.501    -0.018
6    -2.940     0.119     0.003
6    -3.142    -1.230    -0.041
16    -1.625    -2.071    -0.102
16     1.560    -2.120     0.073
6     3.092    -1.317     0.171
6     2.928     0.040     0.100
O=[P@H]1OC[C@@H]2[C@H](O1)[C@H]1OC(O[C@H]1O2)(C)C
8    -3.412    -1.160     0.874
15    -2.787    -0.400    -0.197
8    -2.591     1.115     0.129
6    -1.542     1.928    -0.449
6    -0.224     1.179    -0.432
6    -0.256    -0.211    -1.045
8    -1.387    -0.981    -0.569
6     0.944    -0.866    -0.382
8     2.132    -0.419    -1.021
6     3.099    -0.125    -0.014
8     2.343     0.154     1.173
6     0.998    -0.198     0.991
8     0.170     0.959     0.927
6     3.861     1.102    -0.411
6     3.963    -1.335     0.234
O=[P@@H]1OC[C@@H]2[C@H](O1)[C@H]1OC(O[C@H]1O2)(C)C
8     3.341     1.550    -0.498
15     2.854     0.404     0.227
8     2.663    -0.817    -0.742
6     1.646    -1.789    -0.382
6     0.309    -1.071    -0.473
6     0.330     0.356     0.056
8     1.466     0.523     0.943
6    -0.960     0.512     0.839
8    -1.895     1.281     0.140
6    -2.954     0.471    -0.344
8    -2.708    -0.823     0.140
6    -1.553    -0.892     0.891
8    -0.619    -1.770     0.340
6    -2.925     0.468    -1.821
6    -4.246     0.979     0.218
O=[P@@H]1NCc2c(O1)ccc1c2cccc1
8     3.637     0.195    -1.181
15     2.940    -0.225     0.035
7     1.994    -1.523    -0.148
6     0.724    -1.625     0.604
6    -0.072    -0.367     0.407
6     0.580     0.811     0.412
8     1.946     0.856     0.678
6    -0.048     2.046     0.181
6    -1.383     2.048    -0.064
6    -2.125     0.864    -0.095
6    -1.475    -0.369     0.147
6    -2.262    -1.538     0.081
6    -3.573    -1.492    -0.190
6    -4.201    -0.286    -0.398
6    -3.508     0.864    -0.332
O=S1c2ccccc2Nc2c1cccc2
8     0.037    -2.665     0.138
16     0.007    -1.448    -0.686
6     1.307    -0.365    -0.140
6     2.399    -0.870     0.551
6     3.407    -0.019     0.911
6     3.342     1.323     0.596
6     2.235     1.835    -0.061
6     1.207     0.986    -0.446
7    -0.007     1.462    -1.031
6    -1.209     0.985    -0.409
6    -1.296    -0.366    -0.118
6    -2.408    -0.888     0.540
6    -3.436    -0.037     0.885
6    -3.361     1.298     0.587
6    -2.245     1.828    -0.047
O=S1(=O)c2ccccc2-c2c1cccc2
8    -0.023    -2.217    -1.204
16    -0.012    -1.474     0.007
8    -0.020    -2.202     1.249
6    -1.270    -0.248     0.013
6    -2.628    -0.470    -0.056
6    -3.453     0.622    -0.082
6    -2.943     1.931    -0.017
6    -1.578     2.111     0.056
6    -0.735     1.026     0.059
6     0.749     1.020     0.054
6     1.267    -0.261     0.013
6     2.623    -0.496    -0.044
6     3.467     0.579    -0.057
6     2.988     1.903    -0.040
6     1.601     2.104     0.024
O=C1c2ccccc2OC[C@@]21ON=CC2
8     0.791     1.945    -0.632
6     0.383     0.817    -0.418
6    -1.025     0.510    -0.159
6    -1.957     1.530     0.033
6    -3.266     1.242     0.322
6    -3.666    -0.079     0.415
6    -2.787    -1.112     0.195
6    -1.456    -0.814    -0.082
8    -0.621    -1.872    -0.239
6     0.640    -1.632    -0.877
6     1.326    -0.380    -0.380
8     1.633    -0.550     1.046
7     2.846     0.148     1.315
6     3.407     0.447     0.205
6     2.682    -0.067    -1.020
O=C1c2ccccc2Cc2c1cccc2
8    -0.011    -2.478     0.441
6     0.003    -1.265     0.283
6     1.268    -0.490     0.132
6     2.439    -1.138    -0.255
6     3.568    -0.384    -0.519
6     3.522     0.994    -0.467
6     2.354     1.649    -0.075
6     1.238     0.898     0.284
6     0.002     1.510     0.914
6    -1.238     0.908     0.309
6    -1.259    -0.480     0.114
6    -2.417    -1.135    -0.291
6    -3.555    -0.393    -0.570
6    -3.527     0.984    -0.451
6    -2.384     1.642     0.004
O=C1c2ccccc2C(=O)c2c1[nH]cc2
8    -0.299     2.680     0.037
6    -0.249     1.462     0.020
6     1.032     0.715     0.001
6     2.234     1.422     0.002
6     3.445     0.745    -0.017
6     3.468    -0.646    -0.027
6     2.277    -1.352    -0.031
6     1.064    -0.698    -0.006
6    -0.203    -1.519     0.017
8    -0.163    -2.739     0.052
6    -1.453    -0.760     0.005
6    -1.446     0.632     0.000
7    -2.714     1.078    -0.017
6    -3.564    -0.008    -0.040
6    -2.823    -1.171    -0.024
O=C1c2ccccc2C(=O)C21NCCN2
8     0.318     2.480    -0.000
6     0.079     1.296    -0.000
6    -1.256     0.663    -0.000
6    -2.497     1.290     0.000
6    -3.629     0.481     0.000
6    -3.516    -0.920     0.000
6    -2.275    -1.537    -0.000
6    -1.141    -0.731    -0.000
6     0.293    -1.120    -0.000
8     0.736    -2.257    -0.000
6     1.149     0.177    -0.000
7     2.036     0.309    -1.143
6     3.319    -0.308    -0.763
6     3.319    -0.308     0.763
7     2.036     0.309     1.143
O=C1[C@@H]2C[C@@H]3C([C@H]1C(=O)[C@H](C2=O)C3)(C)C
8     0.412     2.203    -1.566
6     0.052     1.243    -0.923
6    -1.067     1.329     0.114
6    -0.264     1.315     1.484
6     0.584     0.031     1.558
6     1.651    -0.046     0.432
6     0.828    -0.064    -0.952
6    -0.063    -1.305    -0.872
8     0.174    -2.296    -1.510
6    -1.154    -1.253     0.192
6    -1.922     0.060     0.131
8    -3.128     0.105     0.217
6    -0.351    -1.179     1.542
6     2.594     1.164     0.509
6     2.499    -1.310     0.592
O=C1O[C@@H]2[C@H](C1)[C@H]1C(=O)CC[C@]1(CC2)C
8    -3.713     0.869    -0.540
6    -2.687     0.445    -0.068
8    -2.462    -0.880     0.010
6    -1.193    -1.163     0.659
6    -0.426     0.180     0.739
6    -1.539     1.211     0.511
6     0.705     0.246    -0.309
6     1.551     1.485    -0.081
8     1.189     2.629    -0.281
6     2.903     1.081     0.440
6     2.768    -0.399     0.816
6     1.714    -0.938    -0.196
6     0.998    -2.224     0.281
6    -0.471    -2.230    -0.123
6     2.320    -1.182    -1.588
O=C1OCOc2c1ccc1c2cccc1
8    -3.375    -1.281     0.253
6    -2.551    -0.413     0.078
8    -2.954     0.891     0.153
6    -2.080     1.851    -0.471
8    -0.763     1.737     0.044
6    -0.267     0.474    -0.040
6    -1.110    -0.616    -0.105
6    -0.552    -1.923    -0.170
6     0.795    -2.094    -0.150
6     1.683    -0.978    -0.054
6     1.149     0.332    -0.002
6     2.008     1.450     0.087
6     3.368     1.267     0.141
6     3.910    -0.025     0.097
6     3.092    -1.120    -0.010
O=C1OCOc2c1cc1ccccc1c2
8    -2.590     2.133    -0.179
6    -2.300     0.968    -0.043
8    -3.303     0.060     0.089
6    -2.961    -1.270     0.519
8    -1.877    -1.789    -0.212
6    -0.762    -0.989    -0.109
6    -0.929     0.418    -0.020
6     0.175     1.241     0.030
6     1.480     0.688     0.021
6     2.644     1.504     0.094
6     3.897     0.939     0.114
6     4.044    -0.468     0.039
6     2.943    -1.284    -0.050
6     1.633    -0.729    -0.062
6     0.486    -1.555    -0.132
O=C1OC2(c3c1cccc3)CCNCC2
8     0.996     2.839    -0.009
6     0.689     1.674     0.008
8    -0.611     1.274     0.029
6    -0.722    -0.205     0.042
6     0.713    -0.639     0.043
6     1.546     0.472     0.008
6     2.918     0.371    -0.029
6     3.472    -0.901    -0.041
6     2.666    -2.029    -0.004
6     1.285    -1.914     0.046
6    -1.533    -0.588     1.260
6    -2.982    -0.146     1.154
7    -3.601    -0.705    -0.055
6    -2.906    -0.148    -1.219
6    -1.460    -0.604    -1.232
O=C1OC(=O)c2c3c1cccc3ccc2
8    -2.308    -2.200    -0.008
6    -1.622    -1.210    -0.014
8    -2.259     0.003    -0.061
6    -1.614     1.214     0.008
8    -2.314     2.194     0.068
6    -0.150     1.226     0.005
6     0.557     0.003    -0.013
6    -0.146    -1.224    -0.013
6     0.514    -2.424    -0.002
6     1.921    -2.438     0.051
6     2.641    -1.269     0.064
6     1.979    -0.002    -0.017
6     2.643     1.270    -0.080
6     1.926     2.434    -0.022
6     0.514     2.423     0.035
O=C1NCCCc2c1[nH]c1c2cccc1
8     2.241     2.259    -0.194
6     2.074     1.033    -0.021
7     3.117     0.221     0.134
6     3.118    -1.185     0.489
6     2.288    -2.082    -0.434
6     0.801    -2.121    -0.062
6     0.149    -0.762    -0.013
6     0.711     0.499     0.008
7    -0.301     1.431     0.017
6    -1.512     0.810     0.023
6    -1.268    -0.572    -0.002
6    -2.369    -1.443     0.002
6    -3.626    -0.916     0.017
6    -3.843     0.460     0.034
6    -2.792     1.341     0.041
O=C1NC(=O)c2c3c1cccc3ccc2
8     2.237    -2.318    -0.154
6     1.626    -1.279    -0.039
7     2.310    -0.067     0.088
6     1.696     1.183     0.048
8     2.359     2.192     0.106
6     0.219     1.210    -0.030
6    -0.509     0.013    -0.004
6     0.128    -1.230    -0.004
6    -0.581    -2.405     0.026
6    -1.986    -2.379     0.093
6    -2.663    -1.159     0.074
6    -1.944     0.057     0.008
6    -2.556     1.322    -0.032
6    -1.824     2.482    -0.092
6    -0.422     2.430    -0.087
O=C1NC(=O)c2c1c1ccccc1nc2
8    -1.086     2.651    -0.157
6    -1.336     1.484    -0.043
7    -2.614     0.941     0.050
6    -2.587    -0.461     0.064
8    -3.580    -1.138     0.143
6    -1.148    -0.833    -0.048
6    -0.413     0.314    -0.019
6     0.993     0.302    -0.001
6     1.813     1.451     0.082
6     3.164     1.294     0.115
6     3.745     0.025     0.070
6     2.979    -1.094    -0.005
6     1.568    -0.991    -0.036
7     0.833    -2.149    -0.101
6    -0.486    -2.096    -0.102
O=C1NC(=O)c2c1c(F)c(c(c2F)F)F
8     2.407     2.342     0.057
6     2.055     1.185     0.003
7     2.857     0.034    -0.038
6     2.079    -1.140    -0.018
8     2.518    -2.262    -0.032
6     0.661    -0.693     0.017
6     0.646     0.699     0.008
6    -0.538     1.392    -0.008
9    -0.600     2.735    -0.014
6    -1.720     0.659    -0.014
6    -1.707    -0.722     0.011
6    -0.508    -1.410     0.023
9    -0.515    -2.751     0.026
9    -2.860    -1.374     0.005
9    -2.891     1.318    -0.023
O=C1NC(=O)c2c1c(Cl)c(c(c2Cl)Cl)Cl
8     2.939    -2.300    -0.036
6     2.526    -1.185    -0.006
7     3.308    -0.032     0.060
6     2.553     1.141     0.010
8     2.995     2.249    -0.005
6     1.126     0.686    -0.010
6     1.115    -0.693    -0.012
6    -0.069    -1.405    -0.009
17    -0.065    -3.120     0.012
6    -1.263    -0.686    -0.004
6    -1.253     0.712    -0.004
6    -0.042     1.415    -0.007
17    -0.020     3.129    -0.012
17    -2.737     1.567     0.016
17    -2.753    -1.535    -0.008
O=C1NC(=O)[C@H]2[C@@H]1[C@@]1(C)cc[C@@]2(C1=O)C
8    -2.022    -2.292     0.021
6    -1.611    -1.175     0.228
7    -2.337    -0.009    -0.022
6    -1.626     1.164     0.233
8    -2.045     2.276     0.028
6    -0.270     0.774     0.780
6    -0.264    -0.773     0.785
6     0.943    -1.182    -0.133
6     1.543    -2.548     0.118
6     0.601    -0.697    -1.542
6     0.587     0.676    -1.551
6     0.922     1.184    -0.149
6     1.855     0.011     0.216
8     2.973     0.031     0.659
6     1.504     2.557     0.097
O=C1C[N@]2C[N@@](CN1C)CC(=O)N(C2)C
8    -0.357    -1.984    -1.400
6    -0.928    -1.092    -0.785
6    -1.471     0.168    -1.528
7    -0.774     1.415    -1.164
6    -1.208     1.984     0.093
7    -0.926     1.200     1.294
6    -1.666    -0.047     1.345
7    -1.121    -1.151     0.547
6    -0.606    -2.349     1.244
6     0.470     1.044     1.673
6     1.444     0.277     0.747
8     2.245    -0.491     1.289
7     1.453     0.445    -0.598
6     0.650     1.443    -1.353
6     2.393    -0.360    -1.379
O=C1C[C@]2(C)C=C[C@H]1[C@@H]1[C@H]2CC(C1)(C)C
8     3.133    -1.499    -0.612
6     2.196    -0.796    -0.309
6     2.070     0.658    -0.789
6     0.881     1.351    -0.081
6     0.827     2.837    -0.435
6     1.038     1.059     1.398
6     1.103    -0.223     1.730
6     1.037    -1.198     0.576
6    -0.247    -0.937    -0.257
6    -0.356     0.576    -0.620
6    -1.753     1.031    -0.134
6    -2.582    -0.271    -0.070
6    -1.547    -1.268     0.488
6    -3.012    -0.656    -1.495
6    -3.828    -0.167     0.812
O=C1CN=C2[C@H](O1)[C@H]1CC[C@@]2(C1(C)C)C
8    -3.637     0.596    -0.397
6    -2.586     0.185    -0.009
6    -2.301    -1.283     0.264
7    -0.904    -1.696     0.022
6    -0.053    -0.807     0.312
6    -0.385     0.560     0.823
8    -1.569     1.059     0.154
6     0.901     1.329     0.508
6     1.856     0.912     1.643
6     2.155    -0.561     1.319
6     1.419    -0.814    -0.023
6     1.503     0.581    -0.702
6     2.944     1.007    -1.052
6     0.658     0.689    -1.973
6     1.878    -2.025    -0.814
O=C1CN=C2[C@@](O1)(C)[C@@H]1C[C@H](C2)C1(C)C
8     3.500    -1.067    -0.439
6     2.534    -0.434    -0.105
6     2.571     1.021     0.319
7     1.359     1.754    -0.016
6     0.257     1.124     0.055
6     0.178    -0.330     0.460
8     1.326    -1.019    -0.144
6     0.284    -0.573     1.963
6    -1.021    -0.975    -0.207
6    -1.147    -0.368    -1.625
6    -1.991     0.743    -0.965
6    -1.025     1.787    -0.410
6    -2.384    -0.287     0.126
6    -2.742     0.232     1.511
6    -3.525    -1.205    -0.325
O=C1CN=C2[C@@H](O1)[C@]1(C)CC[C@H]2C1(C)C
8    -3.469     0.912     0.275
6    -2.486     0.280    -0.067
6    -2.425    -1.234    -0.217
7    -1.200    -1.783     0.386
6    -0.171    -1.118     0.044
6    -0.239     0.121    -0.801
8    -1.340     0.958    -0.306
6     1.151     0.745    -0.598
6     1.222     2.230    -0.865
6     2.029    -0.162    -1.536
6     2.074    -1.513    -0.795
6     1.250    -1.262     0.498
6     1.568     0.225     0.810
6     3.060     0.479     1.137
6     0.773     0.798     1.979
O=C1CC[C@@H]2[C@]1(C)CCC1(C2)OCCO1
8    -3.328    -1.202    -0.804
6    -2.697    -0.274    -0.340
6    -3.115     1.178    -0.377
6    -1.838     2.026    -0.138
6    -0.715     0.941    -0.097
6    -1.369    -0.373     0.377
6    -1.696    -0.421     1.878
6    -0.471    -1.532    -0.037
6     0.935    -1.352     0.557
6     1.545     0.005     0.244
6     0.618     1.165     0.593
8     1.851     0.110    -1.149
6     3.218    -0.274    -1.297
6     3.838     0.168    -0.006
8     2.788     0.149     0.936
O=C1CCC[C@H]2N1CCc1c2cccc1
8    -2.723     1.379     1.153
6    -2.258     0.437     0.514
6    -2.938    -0.910     0.572
6    -2.540    -1.815    -0.583
6    -1.028    -1.935    -0.605
6    -0.382    -0.563    -0.845
7    -1.178     0.573    -0.290
6    -0.608     1.933    -0.443
6     0.807     1.882    -1.010
6     1.625     0.800    -0.377
6     1.027    -0.448    -0.288
6     1.734    -1.505     0.298
6     3.020    -1.318     0.782
6     3.629    -0.054     0.673
6     2.915     0.992     0.115
O=C1CCC[C@@H]2N1CCc1c2cccc1
8     3.323     1.296    -0.373
6     2.545     0.349    -0.297
6     3.040    -1.099    -0.238
6     2.315    -1.882     0.841
6     0.798    -1.728     0.769
6     0.356    -0.733    -0.308
7     1.205     0.466    -0.224
6     0.600     1.801    -0.227
6    -0.533     1.822     0.767
6    -1.565     0.795     0.377
6    -1.118    -0.407    -0.189
6    -2.066    -1.329    -0.632
6    -3.433    -1.062    -0.560
6    -3.848     0.149    -0.017
6    -2.924     1.054     0.471
O=C1CCC2(CC1)C(=O)OC(=CC2=O)C
8    -4.144     0.228    -0.015
6    -2.929     0.155    -0.008
6    -2.158     0.171     1.289
6    -0.866    -0.656     1.267
6     0.022    -0.373    -0.006
6    -0.847    -0.665    -1.281
6    -2.153     0.146    -1.297
6     0.528     1.058     0.006
8    -0.219     2.008     0.023
8     1.874     1.327     0.021
6     2.815     0.309    -0.029
6     2.472    -1.006    -0.056
6     1.133    -1.424    -0.004
8     0.859    -2.609     0.060
6     4.154     1.012     0.001
O=C1C2(OCCO2)[C@@H]2C([C@@]1(C)CC2)(C)C
8     0.242    -2.223     0.553
6    -0.107    -1.119     0.220
6     0.848     0.081    -0.049
8     1.820    -0.251    -1.045
6     3.136    -0.053    -0.486
6     2.846     0.874     0.675
8     1.575     0.393     1.129
6    -0.138     1.171    -0.481
6    -1.383     0.866     0.404
6    -1.512    -0.616    -0.074
6    -2.613    -1.486     0.492
6    -1.522    -0.453    -1.621
6    -0.633     0.784    -1.889
6    -2.605     1.731     0.043
6    -1.163     0.992     1.918
Nc1ccccc1C#Cc1ccccc1
7    -1.910     2.136    -0.026
6    -2.597     0.938    -0.023
6    -3.974     0.894    -0.007
6    -4.657    -0.323     0.020
6    -3.956    -1.522    -0.002
6    -2.568    -1.505    -0.008
6    -1.867    -0.278    -0.008
6    -0.436    -0.237     0.020
6     0.746    -0.151     0.032
6     2.190    -0.098     0.033
6     2.859     1.147     0.038
6     4.249     1.155     0.005
6     4.965    -0.023    -0.033
6     4.328    -1.220    -0.034
6     2.944    -1.267    -0.003
Nc1c2ccccc2[nH+]c2c1cccc2
7     0.000     2.595     0.001
6     0.006     1.269    -0.003
6    -1.237     0.540    -0.034
6    -2.507     1.164    -0.041
6    -3.679     0.455    -0.003
6    -3.576    -0.950     0.021
6    -2.405    -1.601     0.023
6    -1.202    -0.855     0.009
7    -0.005    -1.525     0.000
6     1.193    -0.865     0.008
6     1.242     0.539     0.032
6     2.515     1.166     0.040
6     3.684     0.448     0.004
6     3.569    -0.952    -0.032
6     2.401    -1.607    -0.027
Nc1[nH]c2cc3nc[nH]c3cc2c(=O)[nH+]1
7     3.972    -1.464     0.030
6     2.755    -0.828     0.006
7     1.639    -1.500    -0.046
6     0.383    -0.822    -0.002
6    -0.816    -1.558    -0.028
6    -2.012    -0.790    -0.033
7    -3.313    -1.232     0.035
6    -4.035    -0.137     0.045
7    -3.266     0.988     0.003
6    -1.963     0.598    -0.025
6    -0.787     1.344    -0.024
6     0.395     0.575    -0.000
6     1.641     1.330    -0.004
8     1.728     2.531    -0.004
7     2.799     0.563     0.037
NC1=N[C@@H]2[C@H](O1)CNc1n2cnc1C#N
7    -3.232     0.513     1.837
6    -2.555     0.316     0.716
7    -2.044     1.218    -0.066
6    -1.276     0.504    -1.074
6    -1.715    -0.970    -0.937
8    -2.357    -0.989     0.377
6    -0.599    -1.998    -1.000
7     0.518    -1.606    -0.143
6     0.977    -0.333    -0.264
7     0.168     0.641    -0.786
6     0.867     1.828    -0.718
7     2.053     1.676    -0.204
6     2.144     0.312     0.092
6     3.313    -0.279     0.644
7     4.237    -0.779     1.110
NC1=CCc2c(O1)ccc1c2cccc1
7     4.373    -0.003     0.186
6     3.058    -0.299     0.075
6     2.493    -1.529     0.156
6     1.047    -1.724    -0.247
6     0.285    -0.432    -0.096
6     0.950     0.749    -0.084
8     2.344     0.826    -0.163
6     0.320     2.001    -0.017
6    -1.032     2.046     0.027
6    -1.804     0.868     0.027
6    -1.144    -0.390    -0.020
6    -1.933    -1.563    -0.004
6    -3.300    -1.482     0.046
6    -3.942    -0.240     0.068
6    -3.221     0.898     0.069
NC1=CCc2c(O1)c1ccccc1cc2
7     3.288    -1.971     0.138
6     2.683    -0.799     0.041
6     3.205     0.442     0.065
6     2.362     1.681    -0.124
6     0.905     1.331    -0.041
6     0.466     0.057    -0.054
8     1.322    -1.031    -0.113
6    -0.927    -0.312    -0.031
6    -1.362    -1.643    -0.065
6    -2.733    -1.882    -0.039
6    -3.651    -0.836     0.029
6    -3.237     0.429     0.076
6    -1.857     0.754     0.039
6    -1.395     2.085     0.064
6    -0.053     2.366     0.030
N=c1ccc2-c(c1)[nH]c1c(n2)cccc1
7     4.555     0.798     0.086
6     3.299     0.376     0.006
6     3.151    -1.105    -0.024
6     1.899    -1.638    -0.049
6     0.744    -0.832    -0.016
6     0.889     0.607    -0.031
6     2.142     1.163    -0.017
7    -0.254     1.363    -0.030
6    -1.544     0.734    -0.012
6    -1.578    -0.663     0.011
7    -0.456    -1.437    -0.006
6    -2.848    -1.289     0.063
6    -3.983    -0.535     0.025
6    -3.930     0.840    -0.003
6    -2.726     1.495    -0.008
N=C1c2ccccc2N(S(=O)(=O)[C@H]1Cl)C
7    -0.469     2.647     1.042
6    -0.191     1.505     0.535
6    -1.311     0.613     0.181
6    -2.610     1.105     0.254
6    -3.693     0.325    -0.064
6    -3.488    -0.975    -0.462
6    -2.241    -1.500    -0.538
6    -1.121    -0.714    -0.223
7     0.180    -1.273    -0.344
16     1.357    -0.685     0.605
8     1.049    -0.735     2.017
8     2.608    -1.203     0.143
6     1.216     1.042     0.252
17     1.668     1.358    -1.447
6     0.359    -2.601    -0.971
N1C[C@]23C=C[C@H](O2)[C@H]2[C@@H]3[C@]3(C1)C=C[C@H]2O3
7    -0.092     2.471     0.466
6    -1.267     2.007    -0.276
6    -1.312     0.494    -0.304
6    -2.532    -0.250    -0.852
6    -2.503    -1.452    -0.290
6    -1.285    -1.453     0.641
8    -1.256    -0.064     1.029
6     0.030    -1.568    -0.252
6     0.004    -0.153    -0.937
6     1.280     0.539    -0.257
6     1.184     2.042    -0.133
6     2.520    -0.110    -0.875
6     2.571    -1.339    -0.365
6     1.377    -1.440     0.593
8     1.286    -0.084     1.046
N1CCOCCOCCOCCOCC1
7     3.012    -1.402    -0.085
6     3.563    -0.129     0.330
6     3.033     1.074    -0.380
8     1.742     1.359     0.135
6     1.096     2.431    -0.514
6    -0.213     2.705     0.129
8    -1.128     1.661    -0.166
6    -2.327     1.785     0.577
6    -3.317     0.775     0.117
8    -2.900    -0.568     0.331
6    -2.333    -1.151    -0.821
6    -1.672    -2.422    -0.466
8    -0.512    -2.313     0.350
6     0.584    -1.744    -0.318
6     1.802    -1.877     0.578
N1CC#CCNCC#CCNCC#CC1
7    -2.762     1.920     0.143
6    -3.364     0.570     0.184
6    -2.427    -0.429    -0.317
6    -1.675    -1.268    -0.698
6    -0.707    -2.236    -1.195
7    -0.286    -3.169    -0.125
6     0.281    -2.507     1.072
6     1.360    -1.558     0.755
6     2.215    -0.797     0.441
6     3.357     0.030     0.027
7     3.094     1.468    -0.066
6     2.057     1.913    -0.997
6     0.716     1.958    -0.386
6    -0.319     1.997     0.189
6    -1.549     2.073     0.979
N#Cc1cc2CCCCCCc2[nH]c1=N
7     4.218     1.224     0.439
6     3.156     0.877     0.199
6     1.859     0.350    -0.090
6     0.835     1.161    -0.500
6    -0.444     0.599    -0.749
6    -1.617     1.504    -1.034
6    -2.281     2.020     0.240
6    -2.678     0.958     1.262
6    -3.571    -0.145     0.744
6    -2.884    -1.450     0.378
6    -1.940    -1.420    -0.830
6    -0.614    -0.754    -0.579
7     0.423    -1.563    -0.163
6     1.712    -1.077     0.099
7     2.621    -1.911     0.462
N#Cc1c2CCCCc2cc(c1N)C#N
7    -0.510    -3.581    -0.057
6    -0.297    -2.463    -0.002
6     0.002    -1.053     0.027
6    -1.063    -0.133     0.000
6    -2.471    -0.650     0.020
6    -3.507     0.416    -0.283
6    -3.217     1.695     0.342
6    -1.904     2.252    -0.053
6    -0.792     1.228    -0.028
6     0.540     1.651    -0.057
6     1.584     0.727     0.003
6     1.339    -0.661     0.057
7     2.361    -1.554     0.124
6     2.935     1.188    -0.028
7     4.023     1.535    -0.066
N#CC(=C1OC(C(=C)[C+]1C#N)(C)C)C#N
7    -3.307     1.402    -0.027
6    -2.510     0.575    -0.010
6    -1.566    -0.482    -0.001
6    -0.196    -0.244     0.006
8     0.610    -1.315     0.025
6     2.015    -0.870     0.018
6     1.914     0.642    -0.045
6     3.067     1.404    -0.119
6     0.543     0.956    -0.016
6    -0.024     2.255     0.019
7    -0.452     3.322     0.054
6     2.667    -1.475    -1.213
6     2.640    -1.352     1.318
6    -2.067    -1.812    -0.006
7    -2.498    -2.876    -0.015
N#CC(=C1CCSc2c1cccc2)C#N
7     1.548     2.754     0.974
6     1.662     1.722     0.507
6     1.791     0.401    -0.081
6     0.725    -0.274    -0.560
6     0.829    -1.678    -1.129
6    -0.388    -2.532    -0.707
16    -1.152    -1.989     0.845
6    -1.592    -0.383     0.260
6    -0.625     0.342    -0.442
6    -0.946     1.596    -0.944
6    -2.198     2.127    -0.746
6    -3.140     1.416    -0.028
6    -2.838     0.185     0.472
6     3.122    -0.151    -0.043
7     4.175    -0.580     0.042
N#CC(=C1CCCc2c1cccc2)C#N
7    -4.072    -0.637     0.379
6    -2.998    -0.265     0.217
6    -1.673     0.256     0.037
6    -0.563    -0.494     0.271
6    -0.686    -1.979     0.482
6     0.171    -2.606    -0.626
6     1.633    -2.238    -0.469
6     1.853    -0.787    -0.157
6     0.791     0.054     0.228
6     1.071     1.384     0.573
6     2.346     1.880     0.512
6     3.382     1.054     0.109
6     3.142    -0.253    -0.207
6    -1.676     1.619    -0.435
7    -1.753     2.673    -0.839
F[B-]1(F)OC=Cc2[n+]1c1ccccc1s2
9     1.708    -1.504    -1.295
5     1.664    -0.930    -0.031
9     1.581    -1.925     0.913
8     2.854    -0.146     0.209
6     2.942     1.185     0.171
6     1.817     1.947     0.067
6     0.547     1.329     0.021
7     0.408    -0.003     0.044
6    -0.924    -0.412     0.037
6    -1.400    -1.726     0.086
6    -2.760    -1.922     0.078
6    -3.651    -0.851     0.024
6    -3.190     0.444    -0.035
6    -1.825     0.663    -0.016
16    -0.949     2.174    -0.049
Clc1ccc2c(n1)c1ccccc1cc2
17     3.627    -1.215    -0.017
6     2.294    -0.073     0.003
6     2.590     1.298     0.022
6     1.496     2.131     0.018
6     0.202     1.620    -0.000
6     0.048     0.230     0.009
7     1.109    -0.612     0.013
6    -1.288    -0.351     0.010
6    -1.490    -1.736     0.021
6    -2.762    -2.253     0.011
6    -3.852    -1.408    -0.008
6    -3.688    -0.056    -0.014
6    -2.401     0.514    -0.005
6    -2.194     1.925    -0.017
6    -0.955     2.460    -0.014
Clc1ccc2c(c1)c1cc(Cl)ccc1[nH]2
17     4.228     1.658     0.024
6     3.004     0.412    -0.002
6     3.415    -0.929     0.016
6     2.477    -1.945    -0.000
6     1.127    -1.583    -0.020
6     0.723    -0.235    -0.048
6     1.679     0.782    -0.043
6    -0.722    -0.235    -0.045
6    -1.675     0.786    -0.046
6    -3.004     0.408     0.005
17    -4.232     1.656     0.009
6    -3.412    -0.930     0.037
6    -2.476    -1.941     0.034
6    -1.125    -1.583    -0.001
7    -0.002    -2.393     0.013
Clc1ccc2c(c1)NC(=O)[C@@]12CC=CC1
17    -4.238    -0.121     0.007
6    -2.493    -0.177    -0.012
6    -1.865    -1.399    -0.079
6    -0.473    -1.452    -0.074
6     0.246    -0.279    -0.018
6    -0.424     0.939     0.041
6    -1.808     1.014     0.049
7     0.516     2.011     0.074
6     1.821     1.479    -0.024
8     2.836     2.124    -0.098
6     1.730    -0.041    -0.013
6     2.524    -0.650    -1.225
6     3.213    -1.826    -0.602
6     3.192    -1.818     0.713
6     2.470    -0.607     1.268
Clc1ccc2-c3c(Cc2c1)cc(cc3)Cl
17     5.116    -0.389    -0.053
6     3.429     0.011     0.006
6     3.037     1.332     0.053
6     1.688     1.670     0.087
6     0.732     0.646     0.052
6    -0.743     0.649     0.017
6    -1.172    -0.693     0.028
6    -0.002    -1.621     0.038
6     1.173    -0.680     0.029
6     2.506    -1.008    -0.002
6    -2.509    -1.015     0.033
6    -3.416     0.010    -0.026
6    -3.038     1.331    -0.084
6    -1.693     1.659    -0.052
17    -5.113    -0.387    -0.007
Clc1c2ccccc2cc2c1cccc2
17    -0.017    -2.588    -0.008
6    -0.000    -0.838    -0.023
6     1.228    -0.170    -0.008
6     2.479    -0.855     0.031
6     3.666    -0.185     0.039
6     3.681     1.223     0.009
6     2.513     1.923    -0.011
6     1.230     1.267    -0.018
6     0.008     1.977    -0.012
6    -1.216     1.277    -0.024
6    -1.227    -0.162    -0.026
6    -2.502    -0.845    -0.002
6    -3.663    -0.167     0.040
6    -3.666     1.258     0.035
6    -2.480     1.934    -0.005
Cl[P@@H]1=N[P@]2(=NP(=N1)(Cl)Cl)NCCCN2C
17     1.658     2.991     0.082
15     0.921     1.525    -1.096
7    -0.642     1.478    -0.950
15    -1.388     0.237    -0.283
7    -0.420    -0.909     0.329
15     1.103    -0.953     0.032
7     1.764     0.210    -0.805
17     2.110    -1.139     1.767
17     1.591    -2.678    -0.852
7    -2.370    -0.461    -1.404
6    -3.376    -1.400    -0.842
6    -4.236    -0.734     0.201
6    -3.419    -0.188     1.356
7    -2.387     0.777     0.914
6    -1.700     1.400     2.051
ClP1(=NP23(P([N-]1)([N-]3)(Cl)OCCCO2)Cl)Cl
17    -2.618    -0.149     1.958
15    -1.683    -0.055     0.188
7    -0.941     1.335     0.097
15     0.623     1.344    -0.221
15     0.691    -1.288    -0.289
7    -0.881    -1.399    -0.041
7     1.216     0.060    -0.959
17     1.266    -2.786    -1.470
8     1.381    -1.561     1.098
6     2.811    -1.277     1.291
6     3.080     0.018     2.065
6     2.816     1.291     1.241
8     1.383     1.617     1.123
17     0.984     2.938    -1.360
17    -3.267    -0.038    -1.049
Cc1nnc2n1-c1ccccc1C=NC2
6    -1.419     2.664     0.815
6    -1.691     1.261     0.294
7    -2.920     0.785     0.123
7    -2.774    -0.486    -0.334
6    -1.453    -0.742    -0.450
7    -0.750     0.345    -0.078
6     0.623     0.362    -0.070
6     1.221     1.551    -0.537
6     2.605     1.693    -0.562
6     3.408     0.626    -0.137
6     2.823    -0.558     0.309
6     1.434    -0.710     0.349
6     0.980    -1.963     0.832
7    -0.125    -2.530     0.314
6    -0.870    -1.983    -0.871
Cc1cnc2c(n1)n(C)c(=O)n(c2=O)C
6    -4.208    -0.730    -0.157
6    -2.851    -0.139    -0.038
6    -2.593     1.238    -0.012
7    -1.360     1.716     0.032
6    -0.362     0.856     0.060
6    -0.611    -0.511     0.064
7    -1.839    -1.006     0.014
7     0.444    -1.381     0.104
6     0.228    -2.824     0.151
6     1.745    -0.948    -0.034
8     2.662    -1.720    -0.148
7     1.969     0.423     0.002
6     0.991     1.383     0.025
8     1.249     2.570     0.021
6     3.368     0.831    -0.068
Cc1cccc2c1Nc1ccccc1S2
6     2.319    -2.676    -0.177
6     2.277    -1.193     0.025
6     3.368    -0.504     0.570
6     3.321     0.861     0.778
6     2.185     1.585     0.474
6     1.100     0.930    -0.099
6     1.153    -0.446    -0.333
7     0.014    -1.084    -0.941
6    -1.245    -0.732    -0.339
6    -2.160    -1.712     0.040
6    -3.390    -1.344     0.556
6    -3.697    -0.001     0.725
6    -2.775     0.979     0.410
6    -1.543     0.610    -0.128
16    -0.348     1.838    -0.525
Cc1ccc2c(c1)c1ccccc1cn2
6     3.843    -1.993     0.047
6     2.814    -0.887     0.004
6     3.214     0.443    -0.013
6     2.307     1.467    -0.018
6     0.939     1.180    -0.018
6     0.494    -0.152    -0.015
6     1.470    -1.162     0.003
6    -0.926    -0.396    -0.002
6    -1.494    -1.687    -0.039
6    -2.837    -1.866    -0.028
6    -3.698    -0.781     0.016
6    -3.197     0.477     0.034
6    -1.808     0.709     0.019
6    -1.203     2.018     0.022
7     0.070     2.255    -0.011
Cc1ccc2c(c1)c1ccccc1cc2
6     3.838    -1.987    -0.026
6     2.827    -0.872    -0.011
6     3.254     0.471    -0.038
6     2.351     1.500     0.001
6     0.960     1.253     0.042
6     0.512    -0.092     0.025
6     1.476    -1.122     0.011
6    -0.916    -0.357     0.002
6    -1.439    -1.672     0.035
6    -2.791    -1.900     0.032
6    -3.693    -0.831    -0.010
6    -3.216     0.453    -0.056
6    -1.826     0.724    -0.041
6    -1.338     2.090    -0.025
6     0.002     2.342     0.058
Cc1ccc2c(c1)c1cc(C)ccc1[nH]2
6    -4.088     1.947     0.068
6    -3.029     0.876     0.014
6    -3.391    -0.458    -0.021
6    -2.483    -1.509    -0.060
6    -1.114    -1.146    -0.014
6    -0.733     0.223    -0.011
6    -1.699     1.212     0.001
6     0.722     0.187    -0.013
6     1.672     1.213    -0.050
6     3.036     0.884    -0.005
6     4.089     1.978    -0.031
6     3.410    -0.482     0.045
6     2.472    -1.510     0.060
6     1.130    -1.145     0.013
7     0.005    -1.947     0.002
Cc1cc2c(s1)Nc1c([NH+]=C2)cccc1
6     4.371    -0.246     1.152
6     3.025     0.057     0.566
6     2.307     1.198     0.548
6     1.055     1.091    -0.157
6     0.847    -0.188    -0.622
16     2.169    -1.216    -0.246
7    -0.298    -0.668    -1.255
6    -1.479    -0.542    -0.476
6    -1.856     0.723    -0.047
7    -1.184     1.896    -0.503
6     0.119     2.160    -0.460
6    -3.001     0.889     0.712
6    -3.780    -0.215     1.026
6    -3.417    -1.466     0.598
6    -2.252    -1.645    -0.131
Cc1cc2c(s1)Nc1c(N=C2)cccc1
6    -4.461    -0.068    -1.065
6    -3.084     0.112    -0.512
6    -2.320     1.224    -0.456
6    -1.056     1.033     0.189
6    -0.868    -0.265     0.569
16    -2.246    -1.242     0.181
7     0.283    -0.818     1.127
6     1.490    -0.560     0.418
6     1.861     0.747     0.078
7     1.219     1.938     0.491
6    -0.067     2.086     0.473
6     3.055     0.912    -0.629
6     3.868    -0.159    -0.955
6     3.508    -1.429    -0.574
6     2.318    -1.623     0.092
Cc1cc2C=C(O)C(=O)C(=C)c2c(c1)O
6     4.183     1.570     0.088
6     2.858     0.860     0.025
6     1.679     1.575    -0.035
6     0.414     0.971    -0.060
6    -0.801     1.790    -0.096
6    -1.991     1.157    -0.018
8    -3.181     1.837     0.044
6    -2.138    -0.276     0.021
8    -3.335    -0.735     0.054
6    -0.979    -1.098    -0.008
6    -1.190    -2.496     0.008
6     0.325    -0.451    -0.036
6     1.558    -1.163    -0.014
6     2.792    -0.545     0.033
8     1.479    -2.524    -0.028
Cc1cc(C)c2c(n1)n1ccnc1cc2
6    -3.013     2.564    -0.042
6    -2.203     1.295    -0.009
6    -2.808     0.039    -0.010
6    -2.064    -1.122     0.008
6    -2.730    -2.463    -0.005
6    -0.653    -0.990     0.032
6    -0.153     0.317     0.033
7    -0.877     1.445     0.015
7     1.233     0.481     0.014
6     1.976     1.631     0.035
6     3.291     1.228     0.011
7     3.376    -0.145    -0.042
6     2.128    -0.581    -0.031
6     1.605    -1.899    -0.019
6     0.272    -2.095     0.013
Cc1c2ncccc2cc2c1nccc2
6    -0.032     2.683     0.030
6    -0.002     1.190    -0.023
6    -1.210     0.466    -0.032
7    -2.389     1.186    -0.005
6    -3.504     0.515     0.026
6    -3.633    -0.898     0.046
6    -2.474    -1.626     0.021
6    -1.206    -0.957    -0.024
6     0.003    -1.655    -0.037
6     1.204    -0.953    -0.052
6     1.215     0.466    -0.035
7     2.396     1.177    -0.016
6     3.537     0.526     0.019
6     3.626    -0.897     0.087
6     2.467    -1.616    -0.002
C[n+]1c2ccccc2cc2c1cccc2
6    -0.004     2.659     0.040
7    -0.002     1.174     0.045
6    -1.198     0.510     0.013
6    -2.432     1.197    -0.115
6    -3.601     0.502    -0.128
6    -3.640    -0.907     0.027
6    -2.470    -1.588     0.104
6    -1.222    -0.922     0.064
6    -0.000    -1.602    -0.001
6     1.213    -0.919    -0.005
6     1.209     0.512     0.048
6     2.442     1.199     0.056
6     3.612     0.501    -0.009
6     3.627    -0.912    -0.073
6     2.468    -1.599    -0.074
C[n+]1c2ccccc2[s+]c2c1cccc2
6    -0.012    -2.781     0.234
7     0.002    -1.319     0.043
6     1.228    -0.692    -0.027
6     2.442    -1.415    -0.066
6     3.656    -0.800    -0.082
6     3.751     0.602    -0.004
6     2.572     1.346    -0.020
6     1.338     0.735    -0.030
16    -0.003     1.785     0.069
6    -1.343     0.735    -0.011
6    -1.230    -0.676    -0.028
6    -2.416    -1.406    -0.123
6    -3.657    -0.802    -0.097
6    -3.750     0.597     0.033
6    -2.574     1.331    -0.012
C[N+]1=c2ccccc2=[BH-]c2c1cccc2
6     0.016     2.598    -0.043
7    -0.000     1.132     0.005
6    -1.227     0.473     0.023
6    -2.439     1.192     0.059
6    -3.645     0.538     0.045
6    -3.721    -0.847    -0.008
6    -2.554    -1.561    -0.040
6    -1.297    -0.943    -0.018
5    -0.008    -1.762    -0.056
6     1.290    -0.959    -0.011
6     1.227     0.453    -0.020
6     2.429     1.187    -0.046
6     3.642     0.545    -0.003
6     3.725    -0.842     0.062
6     2.562    -1.569     0.044
C[C@H]1CCc2c(O1)c(C)c(c(c2C)O)C
6     3.228     0.192     1.424
6     2.972     0.360    -0.062
6     2.797    -0.967    -0.784
6     1.609    -1.732    -0.250
6     0.397    -0.837    -0.107
6     0.556     0.538    -0.134
8     1.785     1.159    -0.247
6    -0.528     1.411    -0.097
6    -0.285     2.900    -0.136
6    -1.818     0.880    -0.008
6    -1.958    -0.504     0.075
6    -0.884    -1.363     0.022
6    -1.093    -2.871     0.091
8    -3.253    -0.980     0.199
6    -3.037     1.753     0.029
C[C@@]12C[C@]3(C)O[C@]([P@H]2=O)(C[C@](O1)(O3)C)C
6    -1.223    -2.332     1.352
6    -0.506    -1.134     0.768
6     0.690    -0.686     1.591
6     1.531     0.312     0.816
6     2.780     0.724     1.537
8     0.812     1.520     0.549
6    -0.346     1.388    -0.299
15    -1.672     0.300     0.454
8    -2.710     0.007    -0.429
6     0.059     0.632    -1.565
6     0.808    -0.645    -1.226
8    -0.033    -1.569    -0.534
8     1.933    -0.296    -0.413
6     1.335    -1.371    -2.431
6    -0.818     2.789    -0.614
C[C@@]1(O)CC[C@@H]2[C@](C1)(C)CCCC2(C)C
6    -2.918    -0.032    -1.368
6    -2.411    -0.085     0.075
8    -3.604     0.028     0.895
6    -1.777    -1.451     0.355
6    -0.382    -1.598    -0.239
6     0.549    -0.494     0.285
6     0.011     0.918    -0.103
6    -1.427     1.030     0.500
6     0.006     1.206    -1.617
6     0.897     1.968     0.598
6     2.389     1.789     0.306
6     2.863     0.391     0.692
6     2.062    -0.749     0.037
6     2.458    -0.874    -1.438
6     2.480    -2.057     0.726
C[C@@H]1C[C@H]2CC(=O)C[C@@]3(C1)[C@@H]2CCCN3
6     2.972     2.262     0.299
6     1.925     1.152     0.183
6     1.684     0.862    -1.297
6     0.558    -0.114    -1.579
6     0.901    -1.537    -1.123
6     0.882    -1.729     0.358
8     1.641    -2.501     0.920
6    -0.162    -0.967     1.136
6    -0.539     0.431     0.611
6     0.604     1.454     0.912
6    -0.717     0.390    -0.921
6    -1.975    -0.383    -1.340
6    -3.215     0.185    -0.663
6    -3.007     0.205     0.833
7    -1.799     0.962     1.172
CN1c2ccccc2Sc2c1cccc2
6     0.001     2.698    -0.744
7    -0.011     1.261    -0.502
6     1.211     0.665    -0.119
6     2.329     1.414     0.239
6     3.525     0.811     0.581
6     3.632    -0.561     0.593
6     2.528    -1.334     0.266
6     1.340    -0.733    -0.094
16    -0.002    -1.744    -0.612
6    -1.320    -0.733    -0.043
6    -1.223     0.671    -0.124
6    -2.360     1.416     0.170
6    -3.540     0.793     0.529
6    -3.613    -0.580     0.623
6    -2.493    -1.342     0.343
CN1c2ccccc2Cc2c1cccc2
6     0.000    -2.625     0.496
7    -0.003    -1.170     0.426
6     1.203    -0.493     0.140
6     2.341    -1.186    -0.294
6     3.521    -0.504    -0.559
6     3.579     0.874    -0.417
6     2.442     1.565    -0.016
6     1.246     0.905     0.267
6    -0.003     1.645     0.774
6    -1.238     0.911     0.242
6    -1.201    -0.496     0.144
6    -2.360    -1.189    -0.236
6    -3.530    -0.500    -0.525
6    -3.571     0.884    -0.450
6    -2.424     1.574    -0.062
CN1CN(C)c2c3c1cccc3ccc2
6    -2.441    -2.389     0.206
7    -1.710    -1.136     0.220
6    -2.509     0.068    -0.080
7    -1.631     1.253    -0.060
6    -2.254     2.545    -0.304
6    -0.260     1.233     0.034
6     0.410    -0.019    -0.002
6    -0.338    -1.218    -0.002
6     0.325    -2.422    -0.122
6     1.733    -2.448    -0.171
6     2.476    -1.308    -0.094
6     1.834    -0.059    -0.012
6     2.558     1.153     0.071
6     1.882     2.329     0.156
6     0.482     2.397     0.134
CN1CCC[C@]21C(=O)Nc1c2cccc1
6    -1.401     0.176    -2.157
7    -1.470     0.778    -0.837
6    -2.805     1.037    -0.326
6    -2.505     1.540     1.082
6    -1.436     0.555     1.519
6    -0.694     0.112     0.213
6    -0.723    -1.438     0.157
8    -1.741    -2.113     0.127
7     0.545    -1.876     0.137
6     1.468    -0.820     0.108
6     0.787     0.385     0.123
6     1.479     1.563     0.015
6     2.864     1.527    -0.070
6     3.521     0.329    -0.053
6     2.843    -0.869     0.034
CN1CCC[C@@]21C(=O)Nc1c2cccc1
6     1.324    -0.163     2.149
7     1.457    -0.781     0.837
6     2.811    -0.997     0.351
6     2.552    -1.519    -1.055
6     1.440    -0.595    -1.518
6     0.693    -0.130    -0.222
6     0.737     1.423    -0.164
8     1.756     2.088    -0.110
7    -0.527     1.876    -0.152
6    -1.460     0.822    -0.118
6    -0.791    -0.389    -0.132
6    -1.493    -1.568    -0.013
6    -2.874    -1.516     0.076
6    -3.528    -0.310     0.044
6    -2.835     0.885    -0.050
CN1C(=O)CC(=O)N(c2c1cccc2)C
6     0.171    -2.683    -1.155
7     0.279    -1.502    -0.275
6     1.489    -1.234     0.286
8     2.487    -1.883     0.016
6     1.510    -0.037     1.236
6     1.509     1.195     0.352
8     2.484     1.920     0.240
7     0.360     1.405    -0.377
6    -0.850     0.695    -0.125
6    -0.885    -0.707    -0.035
6    -2.088    -1.338     0.278
6    -3.252    -0.619     0.451
6    -3.227     0.757     0.290
6    -2.046     1.399     0.011
6     0.303     2.635    -1.170
CC1=C(C)c2c(C1)c(C)c(c(c2C)C)C
6     4.058    -0.859    -0.147
6     2.588    -0.574     0.019
6     1.990     0.635     0.014
6     2.732     1.934    -0.094
6     0.509     0.457     0.066
6     0.255    -0.924     0.088
6     1.572    -1.674     0.156
6    -1.023    -1.438     0.013
6    -1.275    -2.919    -0.078
6    -2.101    -0.515    -0.015
6    -1.857     0.847    -0.008
6    -0.540     1.367     0.042
6    -0.337     2.862     0.066
6    -3.038     1.809    -0.073
6    -3.532    -1.008    -0.048
CC1(C)c2ccccc2-c2c1cccc2
6     0.007    -2.319    -1.306
6    -0.002    -1.507     0.007
6    -0.014    -2.461     1.216
6     1.188    -0.537     0.041
6     2.549    -0.809    -0.004
6     3.473     0.258    -0.050
6     2.993     1.578     0.024
6     1.630     1.855     0.044
6     0.734     0.791     0.027
6    -0.732     0.795    -0.003
6    -1.184    -0.534     0.021
6    -2.550    -0.802     0.034
6    -3.475     0.258     0.008
6    -2.989     1.580    -0.030
6    -1.629     1.853    -0.027
CC1(C)[C@@H]2CCCC=C2c2c1cccc2
6     0.192    -2.721     0.785
6     0.005    -1.459    -0.072
6    -0.226    -1.845    -1.540
6    -1.129    -0.546     0.462
6    -2.562    -0.897     0.124
6    -3.486     0.260     0.532
6    -3.134     1.518    -0.285
6    -1.627     1.785    -0.335
6    -0.732     0.857     0.023
6     0.758     0.823     0.028
6     1.181    -0.512    -0.005
6     2.538    -0.817    -0.009
6     3.462     0.197     0.060
6     3.056     1.509     0.132
6     1.704     1.849     0.099
CC1(C)O[C@@H]2[C@H](O1)c1ncccc1CC2
6     3.261     1.296    -0.646
6     2.464     0.441     0.305
6     3.102     0.265     1.648
8     2.235    -0.846    -0.256
6     1.049    -0.789    -1.065
6     0.383     0.530    -0.631
8     1.152     0.957     0.489
6    -1.060     0.415    -0.217
7    -1.850     1.467    -0.472
6    -3.156     1.360    -0.175
6    -3.700     0.216     0.381
6    -2.871    -0.869     0.628
6    -1.522    -0.778     0.340
6    -0.547    -1.919     0.478
6     0.244    -2.026    -0.805
CC1(C)C=[NH+]c2c1c1ccccc1cc2
6     1.875     1.741     1.378
6     1.854     0.997     0.027
6     1.874     1.959    -1.179
6     3.034     0.043    -0.054
7     2.565    -1.221    -0.134
6     1.158    -1.246    -0.052
6     0.680     0.038    -0.010
6    -0.721     0.268     0.015
6    -1.330     1.547     0.001
6    -2.691     1.675    -0.046
6    -3.513     0.548    -0.062
6    -2.979    -0.696    -0.002
6    -1.570    -0.885     0.036
6    -1.008    -2.183     0.078
6     0.346    -2.382     0.026
C=C=C1c2ccccc2-c2c1cccc2
6    -0.038    -3.904     0.079
6     0.002    -2.591     0.028
6     0.008    -1.297    -0.015
6     1.187    -0.393    -0.048
6     2.535    -0.695    -0.064
6     3.449     0.362    -0.019
6     2.997     1.671     0.028
6     1.670     1.982     0.033
6     0.742     0.937    -0.001
6    -0.738     0.950     0.023
6    -1.184    -0.384    -0.020
6    -2.534    -0.681    -0.055
6    -3.435     0.378    -0.043
6    -2.996     1.683     0.015
6    -1.665     1.982     0.060
C=C1c2cccn2[B-](n2c1ccc2)(F)F
6     0.168     3.026     0.624
6     0.025     1.708     0.192
6    -1.226     1.024     0.005
6    -2.531     1.463    -0.251
6    -3.327     0.346    -0.448
6    -2.515    -0.760    -0.302
7    -1.241    -0.366    -0.049
5    -0.027    -1.279     0.170
7     1.202    -0.421    -0.151
6     1.231     0.961    -0.060
6     2.550     1.375    -0.242
6     3.321     0.238    -0.439
6     2.474    -0.844    -0.361
9    -0.102    -2.383    -0.644
9     0.038    -1.707     1.506
C=C1c2ccccc2Oc2c1cccc2
6     0.051     2.694    -0.826
6     0.004     1.447    -0.291
6     1.230     0.639    -0.031
6     2.445     1.145     0.455
6     3.544     0.327     0.637
6     3.463    -1.029     0.328
6     2.274    -1.566    -0.116
6     1.173    -0.734    -0.266
8    -0.008    -1.334    -0.681
6    -1.175    -0.719    -0.246
6    -1.231     0.658    -0.018
6    -2.459     1.158     0.443
6    -3.561     0.337     0.602
6    -3.474    -1.022     0.329
6    -2.272    -1.559    -0.091
C1COCCOCC[NH2+]CCOCCO1
6    -3.204    -0.227     0.581
6    -2.703    -1.228    -0.371
8    -1.533    -1.822     0.169
6    -0.684    -2.193    -0.896
6     0.566    -2.701    -0.445
8     1.328    -1.770     0.296
6     2.600    -1.498    -0.224
6     3.228    -0.477     0.683
7     2.380     0.761     0.795
6     2.482     1.639    -0.423
6     1.326     2.609    -0.482
8     0.132     1.851    -0.485
6    -1.012     2.641    -0.140
6    -2.242     1.769    -0.265
8    -2.278     0.824     0.813
C1COC2(O1)c1ccsc1-c1c2ccs1
6     3.427     0.253     0.623
6     3.333     0.563    -0.811
8     2.014     0.299    -1.168
6     1.235     0.233     0.038
8     2.130     0.466     1.099
6     0.094     1.230     0.048
6    -0.042     2.626     0.092
6    -1.354     3.014     0.065
16    -2.429     1.646    -0.034
6    -1.115     0.561    -0.011
6    -0.871    -0.866     0.020
6     0.488    -1.102     0.087
6     0.809    -2.459     0.129
6    -0.311    -3.270     0.061
16    -1.771    -2.321    -0.059
C1CCC2(CC1)OCc1c(O2)cccc1
6     3.613     0.908     0.543
6     2.367     1.001     1.412
6     1.501    -0.248     1.286
6     1.125    -0.538    -0.166
6     2.343    -0.541    -1.051
6     3.188     0.701    -0.921
8     0.493    -1.785    -0.359
6    -0.778    -2.019     0.282
6    -1.619    -0.758     0.154
6    -1.044     0.426    -0.290
8     0.277     0.514    -0.648
6    -1.822     1.561    -0.463
6    -3.170     1.551    -0.173
6    -3.744     0.392     0.295
6    -2.986    -0.743     0.434
C1=Cc2cc3ccccc3cc2C=CS1
6     2.973     1.402     0.124
6     1.662     1.595     0.388
6     0.484     0.729     0.270
6    -0.729     1.391     0.189
6    -1.967     0.711     0.037
6    -3.201     1.400    -0.122
6    -4.371     0.698    -0.269
6    -4.366    -0.713    -0.256
6    -3.189    -1.407    -0.102
6    -1.964    -0.705     0.043
6    -0.724    -1.378     0.186
6     0.486    -0.709     0.267
6     1.651    -1.587     0.379
6     2.964    -1.409     0.125
16     3.855    -0.007    -0.471
C1=CCc2c(NC1)cc1c(c2)cccc1
6    -3.501     0.015    -1.068
6    -3.209     1.221    -0.556
6    -2.247     1.517     0.576
6    -0.943     0.760     0.496
6    -0.932    -0.670     0.572
7    -2.219    -1.347     0.607
6    -2.976    -1.319    -0.660
6     0.251    -1.386     0.492
6     1.462    -0.694     0.186
6     1.467     0.724     0.148
6     0.252     1.420     0.335
6     2.688     1.394    -0.125
6     3.821     0.698    -0.424
6     3.806    -0.713    -0.493
6     2.650    -1.396    -0.184
Brc1cn2c(c1)[CH+]c1n([B-]2(F)F)ccc1
35     3.666    -0.062    -0.051
6     1.790    -0.242     0.018
6     0.897     0.799    -0.002
7    -0.375     0.318     0.041
6    -0.276    -1.067     0.134
6     1.074    -1.430     0.089
6    -1.440    -1.854     0.157
6    -2.700    -1.249     0.017
7    -2.811     0.108    -0.153
5    -1.666     1.146     0.054
9    -1.839     1.771     1.276
9    -1.657     2.072    -0.953
6    -4.112     0.398    -0.283
6    -4.872    -0.762    -0.212
6    -4.003    -1.787    -0.009
Brc1ccc2c(c1)ccc1c2cc(o1)C
35     3.793     0.078     0.025
6     1.894     0.177    -0.016
6     1.285     1.446    -0.065
6    -0.082     1.522    -0.077
6    -0.894     0.368    -0.059
6    -0.255    -0.915    -0.028
6     1.154    -0.976     0.002
6    -1.021    -2.113    -0.004
6    -2.390    -2.086    -0.012
6    -2.992    -0.828    -0.028
6    -2.309     0.384    -0.022
6    -3.345     1.382     0.010
6    -4.536     0.740     0.026
8    -4.353    -0.623     0.003
6    -5.948     1.209     0.101
Brc1ccc2c(c1)c1cc(Br)ccc1[nH]2
35     4.359    -1.244    -0.015
6     2.998     0.098     0.032
6     3.412     1.430     0.058
6     2.496     2.448     0.044
6     1.128     2.103     0.005
6     0.729     0.750     0.012
6     1.679    -0.271     0.024
6    -0.718     0.747    -0.004
6    -1.684    -0.268    -0.002
6    -3.003     0.091    -0.010
35    -4.368    -1.238     0.007
6    -3.401     1.440    -0.015
6    -2.476     2.456    -0.032
6    -1.125     2.101    -0.019
7     0.019     2.910    -0.037
Brc1ccc2c(c1)[C@]1(CNCC1)C(=O)N2
35    -3.209     0.304    -0.008
6    -1.522    -0.512    -0.005
6    -1.361    -1.885     0.008
6    -0.098    -2.454    -0.024
6     0.997    -1.635     0.061
6     0.857    -0.260     0.044
6    -0.381     0.318     0.025
6     2.217     0.371     0.012
6     2.399     1.366    -1.196
7     1.814     2.581    -0.654
6     1.807     2.571     0.810
6     2.582     1.289     1.196
6     3.165    -0.813     0.002
8     4.370    -0.787    -0.117
7     2.357    -2.004     0.033
Brc1ccc2c(c1)C(=N)CS(=O)(=O)N2C
35    -3.794    -0.039     0.045
6    -1.933     0.301     0.015
6    -1.471     1.593     0.041
6    -0.119     1.835    -0.010
6     0.793     0.787    -0.115
6     0.308    -0.535    -0.145
6    -1.064    -0.752    -0.057
6     1.201    -1.690    -0.330
7     0.721    -2.867    -0.176
6     2.616    -1.417    -0.731
16     3.255    -0.068     0.151
8     3.166    -0.380     1.520
8     4.507     0.341    -0.385
7     2.158     1.084    -0.236
6     2.639     2.449    -0.401
Brc1ccc2-c3c(Cc2c1)cc(cc3)Br
35    -5.278    -0.236     0.054
6    -3.374     0.111     0.015
6    -2.994     1.438     0.023
6    -1.648     1.726    -0.023
6    -0.724     0.681    -0.091
6     0.729     0.681    -0.113
6     1.196    -0.652    -0.121
6     0.001    -1.612    -0.130
6    -1.157    -0.649    -0.108
6    -2.525    -0.949    -0.069
6     2.519    -0.876    -0.065
6     3.400     0.114    -0.028
6     2.997     1.443    -0.024
6     1.646     1.727    -0.063
35     5.268    -0.242     0.065
Brc1cc2n(c1Br)cc1n(c2=O)CCC1
35     2.915    -1.275    -0.048
6     1.104    -0.853     0.014
6     0.056    -1.767     0.034
6    -1.101    -1.033     0.055
7    -0.782     0.332     0.068
6     0.583     0.430     0.040
35     1.592     1.990     0.034
6    -1.826     1.305     0.028
6    -3.088     0.868    -0.075
7    -3.391    -0.490    -0.059
6    -2.468    -1.476     0.056
8    -2.810    -2.671     0.111
6    -4.840    -0.737    -0.105
6    -5.423     0.630     0.192
6    -4.371     1.616    -0.303
Brc1c2ccccc2cc2c1cccc2
35    -0.012    -2.231     0.017
6     0.019    -0.318    -0.035
6    -1.250     0.365    -0.015
6    -2.480    -0.330    -0.015
6    -3.666     0.357    -0.011
6    -3.659     1.763     0.007
6    -2.470     2.459    -0.007
6    -1.191     1.786    -0.014
6     0.031     2.508     0.013
6     1.231     1.770     0.030
6     1.225     0.345    -0.040
6     2.458    -0.359    -0.069
6     3.671     0.327    -0.040
6     3.675     1.741     0.019
6     2.485     2.428     0.065
c1n[nH+]c2c(n1)cc1c(c2)[nH+]ncn1
6     3.523     0.654     0.054
7     3.609    -0.661    -0.025
7     2.403    -1.314    -0.107
6     1.194    -0.712    -0.010
6     1.221     0.730     0.023
7     2.396     1.399     0.042
6     0.004     1.409     0.012
6    -1.216     0.720    -0.006
6    -1.200    -0.715     0.031
6    -0.003    -1.412     0.032
7    -2.407    -1.322     0.066
7    -3.621    -0.652     0.020
6    -3.517     0.668    -0.059
7    -2.384     1.400    -0.061
c1cnc2c(n1)cc1c(c2)nccn1
6     3.499     0.723    -0.067
6     3.502    -0.723     0.073
7     2.389    -1.407     0.025
6     1.196    -0.712    -0.047
6     1.202     0.712     0.034
7     2.387     1.406    -0.027
6    -0.001     1.402     0.092
6    -1.196     0.712     0.047
6    -1.202    -0.712    -0.034
6     0.000    -1.402    -0.092
7    -2.387    -1.406     0.027
6    -3.499    -0.723     0.067
6    -3.502     0.723    -0.073
7    -2.389     1.407    -0.025
c1cnc2c(c1)ccc1c2[nH+]ccc1
6    -3.405    -0.365    -0.106
6    -2.665    -1.561    -0.002
7    -1.378    -1.505     0.093
6    -0.730    -0.309     0.022
6    -1.491     0.941     0.031
6    -2.841     0.823    -0.091
6    -0.712     2.094     0.027
6     0.650     2.165     0.036
6     1.416     0.945     0.042
6     0.732    -0.265     0.089
7     1.402    -1.462     0.029
6     2.750    -1.524    -0.061
6     3.439    -0.392    -0.076
6     2.831     0.906    -0.055
c1cnc2c(c1)cc1c(c2)nccc1
6    -3.623     0.707    -0.013
6    -3.501    -0.707    -0.037
7    -2.384    -1.387    -0.016
6    -1.216    -0.659     0.019
6    -1.206     0.775     0.029
6    -2.474     1.447     0.017
6    -0.000     1.471     0.020
6     1.205     0.780    -0.001
6     1.215    -0.654     0.010
6    -0.001    -1.363     0.016
7     2.378    -1.387     0.008
6     3.501    -0.709    -0.000
6     3.625     0.702    -0.019
6     2.479     1.446    -0.034
c1ccc2c(n1)c1ncccc1cc2
6    -2.698     1.492     0.019
6    -3.477     0.318    -0.023
6    -2.807    -0.878    -0.045
6    -1.401    -0.905    -0.021
6    -0.727     0.331     0.015
7    -1.379     1.527     0.031
6     0.725     0.322     0.021
7     1.373     1.520     0.010
6     2.698     1.498    -0.033
6     3.480     0.326    -0.060
6     2.803    -0.881     0.018
6     1.411    -0.900     0.042
6     0.677    -2.140     0.034
6    -0.674    -2.137    -0.014
c1ccc2c(c1)nc1c(n2)cccc1
6    -3.545    -0.705     0.087
6    -3.547     0.711     0.130
6    -2.384     1.411     0.046
6    -1.146     0.716    -0.056
6    -1.146    -0.723    -0.064
6    -2.390    -1.430    -0.014
7     0.004    -1.412    -0.090
6     1.141    -0.702    -0.067
6     1.139     0.739    -0.088
7    -0.006     1.427    -0.101
6     2.414     1.419    -0.024
6     3.554     0.687     0.115
6     3.541    -0.731     0.137
6     2.372    -1.409     0.022
c1ccc2c(c1)nc1c(c2)cncc1
6    -3.596    -0.715    -0.007
6    -3.651     0.699     0.016
6    -2.505     1.418     0.014
6    -1.248     0.767    -0.006
6    -1.190    -0.668    -0.012
6    -2.432    -1.375    -0.020
7    -0.051    -1.367    -0.001
6     1.099    -0.685     0.013
6     1.153     0.741     0.004
6    -0.032     1.438    -0.003
6     2.462     1.333    -0.003
7     3.572     0.656    -0.018
6     3.511    -0.733    -0.003
6     2.323    -1.389     0.030
c1ccc2c(c1)nc1c(c2)cccc1
6     3.548     0.743     0.114
6     3.610    -0.655     0.095
6     2.483    -1.389    -0.000
6     1.215    -0.762    -0.056
6     1.154     0.651    -0.053
6     2.363     1.376     0.033
7     0.001     1.348    -0.098
6    -1.155     0.652    -0.078
6    -1.209    -0.772    -0.076
6     0.008    -1.478    -0.120
6    -2.478    -1.395     0.048
6    -3.609    -0.660     0.132
6    -3.560     0.747     0.089
6    -2.370     1.371    -0.014
c1ccc2c(c1)cnc1c2cccc1
6    -3.535    -0.285    -0.003
6    -2.905    -1.499     0.025
6    -1.536    -1.565     0.036
6    -0.743    -0.402     0.005
6    -1.393     0.843    -0.024
6    -2.814     0.868    -0.017
6    -0.588     2.033    -0.038
7     0.715     2.015     0.015
6     1.389     0.790     0.031
6     0.703    -0.433     0.001
6     1.469    -1.616    -0.036
6     2.837    -1.561    -0.040
6     3.499    -0.339     0.006
6     2.783     0.814     0.037
c1ccc2c(c1)ccc1c2nccc1
6     3.526     0.292     0.007
6     2.840     1.518    -0.026
6     1.447     1.609    -0.016
6     0.721     0.375     0.011
6     1.412    -0.874     0.021
6     2.820    -0.883     0.027
6     0.676    -2.107    -0.004
6    -0.675    -2.129    -0.024
6    -1.422    -0.903    -0.015
6    -0.730     0.336    -0.003
7    -1.376     1.525    -0.005
6    -2.705     1.514     0.015
6    -3.474     0.337     0.020
6    -2.831    -0.863    -0.009
c1ccc2c(c1)ccc1c2cccn1
6    -3.568     0.250    -0.028
6    -2.933     1.479    -0.033
6    -1.565     1.557     0.004
6    -0.769     0.395     0.036
6    -1.421    -0.859     0.020
6    -2.828    -0.898    -0.008
6    -0.640    -2.061     0.006
6     0.705    -2.028    -0.001
6     1.409    -0.781     0.006
6     0.678     0.430     0.042
6     1.441     1.606     0.033
6     2.820     1.579    -0.019
6     3.451     0.302    -0.027
7     2.760    -0.833    -0.027
c1ccc2c(c1)cc1c(c2)cccc1
6     3.640    -0.715    -0.002
6     3.643     0.708     0.013
6     2.482     1.406    -0.008
6     1.220     0.721    -0.002
6     1.216    -0.716     0.003
6     2.472    -1.405    -0.019
6    -0.002    -1.398     0.014
6    -1.221    -0.713     0.003
6    -1.222     0.718     0.001
6     0.004     1.395     0.003
6    -2.473     1.401     0.001
6    -3.645     0.705    -0.008
6    -3.640    -0.708    -0.002
6    -2.473    -1.399     0.002
c1ccc2c(c1)c[nH+]c1c2cccc1
6    -3.523    -0.279    -0.061
6    -2.867    -1.513    -0.035
6    -1.501    -1.593     0.007
6    -0.731    -0.426     0.038
6    -1.399     0.810     0.038
6    -2.801     0.871     0.001
6    -0.650     1.994     0.026
7     0.655     2.016    -0.005
6     1.393     0.810     0.004
6     0.715    -0.414     0.038
6     1.483    -1.586     0.045
6     2.838    -1.547     0.001
6     3.492    -0.330    -0.045
6     2.788     0.850    -0.051
c1ccc2c(c1)c1ccccc1cc2
6     2.855    -1.548     0.088
6     3.549    -0.331     0.026
6     2.840     0.849    -0.051
6     1.429     0.859    -0.052
6     0.727    -0.376    -0.025
6     1.478    -1.569     0.048
6    -0.728    -0.374    -0.035
6    -1.486    -1.567    -0.092
6    -2.859    -1.546    -0.056
6    -3.544    -0.330     0.051
6    -2.839     0.852     0.085
6    -1.427     0.864     0.024
6    -0.681     2.108     0.024
6     0.686     2.108    -0.035
c1ccc2c(c1)[s+]c1c(n2)cccc1
6    -3.774     0.365    -0.000
6    -3.608    -1.062     0.027
6    -2.365    -1.615     0.016
6    -1.179    -0.826    -0.009
6    -1.354     0.596    -0.002
6    -2.607     1.164     0.002
16    -0.001     1.670    -0.015
6     1.356     0.600     0.009
6     1.176    -0.827    -0.007
7     0.004    -1.466    -0.026
6     2.368    -1.615    -0.015
6     3.610    -1.064     0.002
6     3.770     0.365     0.021
6     2.605     1.170     0.027
c1ccc2c(c1)[o+]c1c(c2)cccc1
6     3.602     0.819    -0.055
6     3.646    -0.626    -0.136
6     2.519    -1.389    -0.084
6     1.230    -0.844     0.066
6     1.187     0.577     0.055
6     2.316     1.371     0.012
8     0.012     1.266     0.099
6    -1.179     0.592     0.038
6    -1.227    -0.818     0.058
6    -0.013    -1.566     0.163
6    -2.542    -1.369    -0.019
6    -3.653    -0.622    -0.098
6    -3.593     0.808    -0.105
6    -2.310     1.381    -0.027
c1ccc2c(c1)[nH+]c1c(n2)cccc1
6    -3.604    -0.658     0.056
6    -3.574     0.726     0.000
6    -2.390     1.376    -0.036
6    -1.158     0.686    -0.031
6    -1.213    -0.731    -0.017
6    -2.439    -1.382     0.051
7     0.001    -1.427    -0.043
6     1.213    -0.734    -0.010
6     1.159     0.681     0.010
7    -0.001     1.394    -0.027
6     2.378     1.379     0.047
6     3.579     0.728     0.036
6     3.605    -0.653    -0.001
6     2.445    -1.379    -0.022
c1ccc2c(c1)[nH+]c1c(c2)cccc1
6     3.629     0.698     0.023
6     3.615    -0.743    -0.013
6     2.446    -1.393     0.000
6     1.201    -0.734     0.003
6     1.224     0.706     0.001
6     2.415     1.374     0.041
7    -0.001     1.361    -0.057
6    -1.212     0.706    -0.018
6    -1.212    -0.734    -0.002
6    -0.010    -1.396    -0.019
6    -2.424    -1.401     0.010
6    -3.611    -0.743     0.017
6    -3.645     0.694     0.017
6    -2.416     1.380     0.007
c1ccc2c(c1)[nH+]c1c([s+]2)cccc1
6    -3.651     0.973     0.056
6    -3.753    -0.422     0.046
6    -2.600    -1.174     0.027
6    -1.348    -0.554    -0.008
6    -1.228     0.863    -0.020
6    -2.432     1.603     0.026
7     0.000     1.505    -0.137
6     1.231     0.862    -0.018
6     1.341    -0.546     0.002
16     0.001    -1.624    -0.040
6     2.599    -1.174     0.030
6     3.752    -0.422     0.039
6     3.651     0.965     0.052
6     2.434     1.607     0.034
c1ccc2c(c1)[nH+]c1c([o+]2)cccc1
6     3.599     0.638    -0.077
6     3.557    -0.737    -0.103
6     2.332    -1.408    -0.066
6     1.196    -0.629     0.024
6     1.206     0.765     0.037
6     2.444     1.390    -0.026
7    -0.001     1.467     0.152
6    -1.207     0.767     0.047
6    -1.193    -0.624     0.052
8    -0.002    -1.321     0.157
6    -2.336    -1.406    -0.005
6    -3.558    -0.737    -0.091
6    -3.598     0.641    -0.119
6    -2.438     1.388    -0.060
c1ccc2c(c1)[nH+]c1c([nH+]2)cccc1
6    -3.641    -0.695    -0.086
6    -3.630     0.697    -0.088
6    -2.432     1.379    -0.044
6    -1.215     0.705     0.032
6    -1.218    -0.703     0.026
6    -2.421    -1.382    -0.041
7     0.001    -1.394     0.146
6     1.224    -0.700     0.058
6     1.224     0.703     0.059
7    -0.005     1.387     0.156
6     2.422     1.379    -0.032
6     3.633     0.687    -0.109
6     3.628    -0.686    -0.104
6     2.430    -1.373    -0.024
c1ccc2c(c1)[SH+]c1c(S2)cccc1
6    -3.525     0.735     0.838
6    -3.557    -0.631     0.777
6    -2.486    -1.367     0.333
6    -1.347    -0.712    -0.134
6    -1.361     0.682    -0.147
6    -2.427     1.420     0.369
16    -0.008     1.559    -0.825
6     1.364     0.694    -0.140
6     1.337    -0.721    -0.121
16     0.006    -1.660    -0.702
6     2.490    -1.368     0.343
6     3.553    -0.616     0.787
6     3.530     0.734     0.827
6     2.432     1.417     0.345
c1ccc2c(c1)[SH+]c1c(O2)cccc1
6    -3.607     0.280    -0.598
6    -3.465    -1.058    -0.366
6    -2.261    -1.597     0.042
6    -1.177    -0.753     0.245
6    -1.336     0.606     0.040
6    -2.535     1.142    -0.399
16    -0.002     1.692     0.442
6     1.338     0.612     0.067
6     1.190    -0.750     0.253
8    -0.002    -1.323     0.651
6     2.261    -1.594     0.032
6     3.451    -1.067    -0.386
6     3.604     0.276    -0.601
6     2.545     1.148    -0.377
c1ccc2c(c1)[BH-]=c1c(=[BH-]2)cccc1
6     3.775    -0.688     0.024
6     3.775     0.688    -0.012
6     2.572     1.382    -0.025
6     1.342     0.715    -0.009
6     1.343    -0.708    -0.014
6     2.565    -1.388     0.020
5     0.003    -1.494    -0.062
6    -1.342    -0.715     0.009
6    -1.343     0.708     0.014
5    -0.003     1.494     0.062
6    -2.565     1.388    -0.020
6    -3.775     0.688    -0.024
6    -3.775    -0.687     0.013
6    -2.572    -1.382     0.025
c1ccc2c(c1)Sc1c(N2)cccc1
6     3.586     0.271    -0.752
6     3.450    -1.089    -0.475
6     2.287    -1.604     0.070
6     1.208    -0.767     0.353
6     1.337     0.595     0.081
6     2.500     1.107    -0.465
16    -0.006     1.673     0.504
6    -1.343     0.591     0.092
6    -1.207    -0.775     0.335
7     0.001    -1.254     0.902
6    -2.267    -1.618     0.018
6    -3.450    -1.087    -0.485
6    -3.579     0.263    -0.719
6    -2.508     1.108    -0.451
c1ccc2c(c1)Oc1c(N2)cccc1
6    -3.431     0.721     0.440
6    -3.457    -0.646     0.502
6    -2.340    -1.373     0.175
6    -1.177    -0.733    -0.244
6    -1.162     0.642    -0.235
6    -2.285     1.372     0.094
8     0.007     1.344    -0.534
6     1.163     0.636    -0.244
6     1.173    -0.747    -0.255
7    -0.007    -1.485    -0.633
6     2.339    -1.387     0.170
6     3.460    -0.657     0.491
6     3.426     0.731     0.453
6     2.291     1.383     0.104
c1ccc2c(c1)Oc1c(C2)cccc1
6     3.562     0.776     0.049
6     3.682    -0.612     0.057
6     2.523    -1.380     0.025
6     1.251    -0.791    -0.026
6     1.185     0.598    -0.033
6     2.331     1.384     0.003
8    -0.001     1.282    -0.076
6    -1.186     0.595    -0.009
6    -1.246    -0.788    -0.004
6    -0.001    -1.655    -0.085
6    -2.522    -1.381     0.015
6    -3.678    -0.613     0.041
6    -3.568     0.770     0.044
6    -2.333     1.388     0.022
c1ccc2c(c1)Nc1c(C2)cccc1
6     3.589    -0.726     0.212
6     3.637     0.646     0.272
6     2.472     1.367     0.099
6     1.256     0.740    -0.114
6     1.211    -0.658    -0.127
6     2.391    -1.377     0.016
7    -0.007    -1.311    -0.266
6    -1.213    -0.654    -0.122
6    -1.250     0.744    -0.123
6     0.001     1.534    -0.407
6    -2.472     1.370     0.092
6    -3.635     0.650     0.263
6    -3.587    -0.729     0.215
6    -2.391    -1.376     0.034
c1ccc2c(c1)Cc1c(C2)cccc1
6     3.580     0.687    -0.408
6     3.572    -0.693    -0.442
6     2.415    -1.375    -0.132
6     1.244    -0.697     0.223
6     1.252     0.696     0.241
6     2.431     1.371    -0.078
6    -0.003     1.467     0.600
6    -1.248     0.702     0.230
6    -1.254    -0.694     0.248
6    -0.005    -1.473     0.583
6    -2.428    -1.372    -0.069
6    -3.576    -0.690    -0.408
6    -3.570     0.693    -0.452
6    -2.411     1.378    -0.136
c1ccc2c(-c3ccccc3CC2)c1
6    -2.878     1.424    -0.433
6    -3.529     0.324     0.074
6    -2.779    -0.790     0.408
6    -1.397    -0.779     0.331
6    -0.741     0.390    -0.043
6     0.757     0.422     0.031
6     1.520     1.489     0.514
6     2.898     1.427     0.421
6     3.531     0.295    -0.052
6     2.780    -0.833    -0.371
6     1.383    -0.793    -0.329
6     0.523    -2.031    -0.527
6    -0.575    -2.020     0.509
6    -1.493     1.475    -0.533
c1ccc2-c3ccccc3OCc2c1
6     3.573    -0.295     0.033
6     2.932    -1.530     0.173
6     1.539    -1.565     0.141
6     0.771    -0.422    -0.017
6    -0.691    -0.437    -0.060
6    -1.453    -1.633    -0.180
6    -2.832    -1.601    -0.137
6    -3.501    -0.396     0.040
6    -2.793     0.803     0.122
6    -1.398     0.748     0.077
8    -0.734     1.918     0.278
6     0.585     2.075    -0.345
6     1.429     0.832    -0.115
6     2.818     0.867    -0.104
c1ccc2-c3ccccc3NCc2c1
6    -3.553    -0.284     0.000
6    -2.918    -1.499    -0.151
6    -1.535    -1.568    -0.174
6    -0.768    -0.408    -0.036
6     0.705    -0.421    -0.030
6     1.466    -1.582     0.143
6     2.840    -1.551     0.185
6     3.552    -0.352     0.083
6     2.807     0.808    -0.123
6     1.421     0.780    -0.192
7     0.691     2.010    -0.336
6    -0.596     2.046     0.395
6    -1.423     0.816     0.143
6    -2.804     0.872     0.148
c1ccc(cn1)C#Cc1ccncc1
6    -4.773     0.040    -0.173
6    -4.121    -1.151    -0.361
6    -2.750    -1.209    -0.218
6    -2.048    -0.074     0.091
6    -2.796     1.062     0.338
7    -4.126     1.133     0.208
6    -0.612    -0.062     0.137
6     0.579    -0.053     0.101
6     2.014    -0.022     0.034
6     2.686     1.174    -0.270
6     4.079     1.145    -0.337
7     4.807     0.060    -0.083
6     4.168    -1.079     0.231
6     2.780    -1.162     0.281
c1ccc(cc1)C#Cc1ccncc1
6     4.842    -0.169     0.172
6     4.259     1.091     0.097
6     2.882     1.270    -0.006
6     2.089     0.105    -0.088
6     2.685    -1.155    -0.080
6     4.045    -1.279     0.063
6     0.662     0.161    -0.162
6    -0.533     0.116    -0.164
6    -1.961     0.056    -0.091
6    -2.613    -1.176    -0.038
6    -3.989    -1.208     0.086
7    -4.735    -0.095     0.136
6    -4.109     1.089     0.079
6    -2.737     1.209    -0.027
c1ccc(cc1)C#Cc1cccnc1
6    -4.841    -0.147    -0.061
6    -4.229     1.024    -0.448
6    -2.843     1.168    -0.406
6    -2.078     0.076     0.040
6    -2.698    -1.109     0.487
6    -4.075    -1.205     0.413
6    -0.644     0.159     0.042
6     0.558     0.181     0.022
6     1.987     0.134     0.005
6     2.775     1.188     0.424
6     4.149     1.048     0.412
6     4.685    -0.134    -0.013
7     3.958    -1.172    -0.432
6     2.637    -1.016    -0.414
c1ccc(cc1)C#Cc1ccccn1
6    -4.798     0.033    -0.097
6    -4.109    -1.036    -0.595
6    -2.727    -1.125    -0.571
6    -2.021    -0.050     0.024
6    -2.728     1.004     0.584
6    -4.104     1.066     0.508
6    -0.594    -0.034     0.104
6     0.582     0.035     0.173
6     2.032     0.024     0.118
6     2.725    -1.037     0.624
6     4.072    -1.083     0.479
6     4.710    -0.021    -0.153
6     3.920     0.981    -0.623
7     2.606     1.068    -0.494
c1ccc(cc1)C#Cc1ccccc1
6    -4.811     0.083    -0.069
6    -4.174    -1.144     0.011
6    -2.780    -1.255     0.023
6    -2.034    -0.056     0.014
6    -2.689     1.181    -0.014
6    -4.065     1.242    -0.069
6    -0.599    -0.074     0.062
6     0.596    -0.042     0.098
6     2.028    -0.014     0.068
6     2.720     1.199     0.068
6     4.098     1.213    -0.017
6     4.812     0.034    -0.090
6     4.138    -1.168    -0.083
6     2.761    -1.199    -0.004
c1cc2csc3c2c2c1scc2cc3
6    -1.107    -2.259     0.003
6     0.251    -2.523     0.027
6     1.216    -1.446     0.023
6     2.630    -1.397    -0.020
16     3.179     0.262    -0.034
6     1.587     0.910     0.009
6     0.685    -0.127     0.053
6    -0.689     0.128     0.060
6    -1.588    -0.922     0.014
16    -3.177    -0.258    -0.050
6    -2.615     1.403     0.003
6    -1.223     1.440     0.060
6    -0.257     2.516     0.009
6     1.104     2.264    -0.018
[O-]C1=CN(C)S(=O)(=O)c2c1cccc2
8    -1.180    -2.800    -0.490
6    -0.455    -1.811    -0.106
6     0.921    -1.899     0.101
7     1.680    -0.739     0.500
6     2.060    -0.629     1.917
16     1.273     0.619    -0.301
8     1.916     1.741     0.306
8     1.504     0.386    -1.696
6    -0.454     0.714    -0.034
6    -1.147    -0.499     0.068
6    -2.526    -0.448     0.261
6    -3.177     0.775     0.315
6    -2.470     1.962     0.181
6    -1.095     1.939     0.023
[H+]1[BH+3]234[BH+3]561[BH+3]173[BH+3]34([H+]2)[BH+3]247[BH+3]761[BH+3]165[H+][BH+3]586[BH+3]32([BH+3]4715)[H+]8
1    -1.002    -1.002    -1.323
5    -1.864    -0.035    -0.965
5    -0.968    -1.421    -0.229
5    -1.459    -0.004     0.712
5    -1.011     1.406    -0.264
1    -1.055     0.875    -1.384
5     0.018     0.904     1.056
5     0.043    -0.859     1.085
5     0.999    -1.409    -0.262
1     1.019    -0.990    -1.403
5     1.776    -0.001    -1.013
5     0.971     1.417    -0.284
5     1.503     0.021     0.687
1     0.965     0.930    -1.499
[H+]1[BH+2]23[H+][BH+3]452[BH+3]263[BH+2]31[BH+3]178[BH+3]923[BH+3]246[BH+3]345[BH+3]7([H+]1)([BH+3]8923)[H+]4
1     1.016    -0.915     1.436
5     1.782     0.022     0.996
1     1.014     1.012     1.439
5     0.979     1.435     0.233
5     1.484    -0.008    -0.693
5     0.979    -1.413     0.289
5    -0.976    -1.414     0.286
5     0.002    -0.924    -1.095
5    -0.005     0.859    -1.105
5    -0.993     1.428     0.234
5    -1.766     0.017     1.006
1    -0.998    -0.923     1.444
5    -1.488    -0.019    -0.688
1    -1.003     1.004     1.443
[BH3-][P@@H]1=c2ccccc2=C2[C+]1C=CC=C2
5     0.189    -3.192     0.968
15     0.017    -1.745    -0.277
6     1.290    -0.470    -0.116
6     2.666    -0.630    -0.184
6     3.482     0.492    -0.082
6     2.920     1.750     0.073
6     1.546     1.920     0.148
6     0.717     0.802     0.048
6    -0.757     0.777     0.063
6    -1.299    -0.507    -0.157
6    -2.677    -0.701    -0.246
6    -3.511     0.408    -0.088
6    -2.978     1.666     0.153
6    -1.612     1.866     0.232
[BH-]1=[NH+]c2c(C=C1)cc1c(c2)cccc1
5     3.692     0.735    -0.131
7     2.435     1.366    -0.026
6     1.209     0.723     0.047
6     1.211    -0.727     0.064
6     2.475    -1.428     0.054
6     3.650    -0.789    -0.031
6     0.000    -1.396     0.036
6    -1.234    -0.713     0.004
6    -1.235     0.708     0.031
6     0.007     1.394     0.060
6    -2.477     1.385     0.023
6    -3.646     0.697    -0.021
6    -3.647    -0.708    -0.065
6    -2.477    -1.402    -0.055
S=C1NC(=S)S/C/1=C\1/SC(=S)NC1=S
16    -0.445     2.860    -0.000
6    -1.279     1.445    -0.004
7    -2.665     1.361     0.002
6    -3.194     0.101     0.001
16    -4.776    -0.327     0.000
16    -1.916    -1.117    -0.001
6    -0.676     0.121     0.002
6     0.676    -0.122    -0.002
16     1.916     1.117     0.001
6     3.194    -0.101    -0.001
16     4.776     0.327    -0.000
7     2.665    -1.361    -0.002
6     1.279    -1.445     0.004
16     0.445    -2.860     0.000
P=C1c2ccccc2-c2c1cccc2
15    -0.406     2.918    -0.051
6    -0.054     1.201     0.027
6     1.160     0.412     0.035
6     2.513     0.786     0.073
6     3.528    -0.169     0.046
6     3.180    -1.535    -0.019
6     1.850    -1.933    -0.053
6     0.836    -0.979    -0.025
6    -0.604    -1.093    -0.035
6    -1.135     0.233     0.014
6    -2.527     0.410     0.061
6    -3.390    -0.686     0.052
6    -2.844    -1.984     0.001
6    -1.466    -2.188    -0.046
Oc1cccc2c1c1ccccc1[nH]2
8     1.360     2.399     0.103
6     1.661     1.092     0.043
6     2.984     0.631    -0.083
6     3.221    -0.754    -0.169
6     2.219    -1.678    -0.060
6     0.911    -1.192     0.052
6     0.618     0.169     0.067
6    -0.817     0.313     0.052
6    -1.642     1.426    -0.025
6    -3.000     1.221    -0.121
6    -3.528    -0.048    -0.102
6    -2.729    -1.173     0.007
6    -1.364    -0.969     0.060
7    -0.295    -1.915     0.122
Oc1cccc2c1[nH]c1c2cccc1
8    -2.832    -1.862     0.001
6    -2.332    -0.610    -0.002
6    -3.144     0.545     0.008
6    -2.513     1.827     0.035
6    -1.150     1.974     0.022
6    -0.340     0.821    -0.015
6    -0.947    -0.446    -0.011
7     0.024    -1.431    -0.025
6     1.261    -0.824    -0.018
6     1.085     0.582    -0.035
6     2.209     1.414    -0.044
6     3.467     0.839     0.001
6     3.618    -0.560     0.054
6     2.530    -1.413     0.033
Oc1ccc2c3c1CCCN3CCC2
8     3.314     0.047     0.030
6     2.039     0.513     0.014
6     1.775     1.889     0.066
6     0.443     2.288     0.002
6    -0.601     1.403    -0.062
6    -0.315     0.007    -0.051
6     1.025    -0.429    -0.061
6     1.352    -1.883    -0.166
6     0.239    -2.734     0.383
6    -1.077    -2.320    -0.225
7    -1.347    -0.905     0.002
6    -2.724    -0.482    -0.196
6    -2.976     0.861     0.421
6    -2.024     1.881    -0.169
Oc1ccc2c(c1)[nH]c1c2cccc1
8    -4.327    -0.208    -0.014
6    -2.973    -0.023    -0.022
6    -2.531     1.280     0.000
6    -1.202     1.556     0.019
6    -0.278     0.519     0.005
6    -0.743    -0.795     0.008
6    -2.084    -1.100     0.000
7     0.396    -1.665     0.047
6     1.575    -0.864    -0.011
6     1.182     0.480    -0.000
6     2.136     1.476     0.003
6     3.464     1.130     0.007
6     3.838    -0.218    -0.017
6     2.917    -1.222    -0.028
Oc1cc2occc(=O)c2c(c1O)O
8     3.153    -1.470    -0.010
6     1.926    -0.897    -0.008
6     0.817    -1.721     0.033
6    -0.428    -1.151     0.032
8    -1.489    -2.019     0.021
6    -2.733    -1.503    -0.034
6    -3.060    -0.193    -0.048
6    -1.973     0.783    -0.017
8    -2.164     2.025     0.003
6    -0.634     0.233     0.022
6     0.518     1.048     0.020
6     1.772     0.491    -0.011
8     2.923     1.251    -0.045
8     0.426     2.398     0.039
Oc1cc(O)c2c(c1Br)occc2=O
8    -1.759    -2.471    -0.059
6    -0.656    -1.703    -0.016
6     0.618    -2.291    -0.010
6     1.747    -1.501     0.030
8     2.960    -2.078     0.072
6     1.629    -0.093     0.017
6     0.354     0.461     0.039
6    -0.796    -0.318     0.022
35    -2.497     0.473    -0.005
8     0.180     1.818     0.090
6     1.266     2.613     0.018
6     2.541     2.191    -0.096
6     2.805     0.764    -0.038
8     3.951     0.278    -0.053
Oc1cc(O)c2c(c1)occ(c2=O)O
8    -3.950     0.708    -0.061
6    -2.643     0.348    -0.008
6    -2.269    -0.999    -0.019
6    -0.934    -1.318     0.013
8    -0.553    -2.614    -0.008
6     0.055    -0.305     0.039
6    -0.374     1.027     0.046
6    -1.709     1.374     0.034
8     0.537     2.042     0.050
6     1.893     1.799    -0.028
6     2.355     0.523    -0.025
6     1.459    -0.606     0.025
8     1.906    -1.778     0.035
8     3.687     0.259    -0.073
Oc1cc(O)c2c(c1)[o+]cc(c2[O-])O
8    -3.950     0.723     0.021
6    -2.656     0.362    -0.014
6    -2.272    -0.991     0.002
6    -0.949    -1.319    -0.000
8    -0.589    -2.629     0.026
6     0.066    -0.321    -0.016
6    -0.375     1.021    -0.020
6    -1.701     1.374    -0.037
8     0.544     2.040     0.003
6     1.899     1.801     0.061
6     2.355     0.522    -0.003
6     1.455    -0.595    -0.023
8     1.929    -1.782    -0.006
8     3.702     0.256    -0.007
O[I-]N1C(=O)c2c(S1(=O)=O)cccc2
8     4.372    -0.206    -0.085
53     2.048    -0.123     0.012
7    -0.091    -0.141     0.052
6    -0.854    -1.285     0.022
8    -0.408    -2.412     0.009
6    -2.294    -0.932    -0.017
6    -2.505     0.425    -0.028
16    -0.951     1.260     0.003
8    -0.704     1.974    -1.196
8    -0.776     1.991     1.199
6    -3.767     0.993    -0.022
6    -4.828     0.135    -0.040
6    -4.655    -1.251     0.026
6    -3.398    -1.780    -0.038
O[C@@]12CCCCC[C@@H]1c1c2cccc1
8    -0.576     2.430    -0.896
6    -0.622     1.133    -0.308
6    -1.794     1.137     0.664
6    -1.892    -0.030     1.634
6    -2.414    -1.336     1.044
6    -1.518    -1.966    -0.020
6    -1.471    -1.215    -1.345
6    -0.493    -0.039    -1.427
6     0.875    -0.304    -0.807
6     0.730     0.649     0.183
6     1.674     0.832     1.178
6     2.779     0.004     1.127
6     2.933    -0.960     0.132
6     1.980    -1.141    -0.861
O[C@@H]1[C@@H]2CC[C@@]1(O)c1c(O2)cccc1
8     2.989     0.096     0.762
6     1.608    -0.200     0.784
6     1.292    -1.489     0.013
6     1.366    -1.057    -1.511
6     1.424     0.492    -1.470
6     0.850     0.824    -0.069
8     1.174     2.144     0.369
6    -0.627     0.514     0.007
6    -1.019    -0.797     0.218
8    -0.105    -1.824     0.322
6    -2.354    -1.185     0.305
6    -3.321    -0.214     0.130
6    -2.976     1.108    -0.134
6    -1.650     1.451    -0.209
O[C@@H]1Cc2c1c(C)c1c(c2C)[C@H](C1)O
8     3.735     0.265    -0.447
6     2.745    -0.214     0.453
6     2.206    -1.670     0.192
6     0.827    -1.045     0.083
6     1.303     0.253     0.209
6     0.508     1.400     0.114
6     0.983     2.823     0.159
6    -0.827     1.045    -0.083
6    -1.303    -0.253    -0.209
6    -0.508    -1.400    -0.114
6    -0.983    -2.823    -0.159
6    -2.745     0.214    -0.453
6    -2.206     1.670    -0.192
8    -3.735    -0.265     0.447
O[C@@H]1CC[C@H]2[C@]1(O)c1ccccc1O2
8     1.533     1.766    -1.073
6     1.987     0.917    -0.049
6     2.834    -0.188    -0.744
6     1.790    -1.271    -1.046
6     1.055    -1.368     0.339
6     0.853     0.147     0.710
8     1.012     0.456     2.074
6    -0.564     0.356     0.224
6    -1.390     1.481     0.134
6    -2.721     1.337    -0.182
6    -3.256     0.085    -0.414
6    -2.467    -1.044    -0.394
6    -1.143    -0.859    -0.040
8    -0.275    -1.917     0.097
OC1c2ccccc2-c2c1cccc2
8     0.154    -2.508     0.761
6     0.021    -1.598    -0.371
6    -1.190    -0.653    -0.192
6    -2.549    -0.921    -0.305
6    -3.458     0.127    -0.150
6    -3.024     1.404     0.128
6    -1.678     1.692     0.222
6    -0.747     0.655     0.042
6     0.710     0.677     0.010
6     1.189    -0.610    -0.261
6     2.536    -0.859    -0.344
6     3.431     0.202    -0.125
6     2.955     1.481     0.138
6     1.599     1.744     0.194
OC1=CN(C)S(=O)(=O)c2c1cccc2
8    -1.306    -2.771    -0.400
6    -0.496    -1.757    -0.086
6     0.838    -1.913     0.150
7     1.664    -0.794     0.524
6     1.816    -0.602     1.987
16     1.314     0.562    -0.322
8     2.006     1.653     0.282
8     1.537     0.284    -1.706
6    -0.406     0.727    -0.041
6    -1.157    -0.456    -0.016
6    -2.536    -0.356     0.105
6    -3.127     0.886     0.227
6    -2.368     2.041     0.243
6    -0.995     1.966     0.108
OC1=CCC[C@H]2[C@@H]1Oc1c2cccc1
8     2.881     1.753     0.303
6     2.364     0.509     0.147
6     3.058    -0.552    -0.291
6     2.405    -1.894    -0.496
6     0.876    -1.792    -0.603
6     0.324    -0.972     0.565
6     0.953     0.435     0.585
8     0.097     1.260    -0.264
6    -1.155     0.709    -0.159
6    -1.130    -0.565     0.388
6    -2.331    -1.217     0.608
6    -3.529    -0.612     0.200
6    -3.491     0.617    -0.402
6    -2.311     1.320    -0.593
OC1=CC=C[C+](/C/1=C/1\C(=CC1=O)[O-])O
8    -0.672     2.448     0.021
6    -1.222     1.221    -0.001
6    -2.620     1.213     0.078
6    -3.304    -0.022     0.108
6    -2.597    -1.212    -0.019
6    -1.211    -1.213    -0.065
6    -0.484     0.017    -0.045
6     0.926    -0.001    -0.015
6     1.954    -1.012     0.069
6     3.024    -0.025     0.038
6     2.005     1.009    -0.033
8     2.012     2.249    -0.085
8     1.947    -2.263     0.136
8    -0.638    -2.416    -0.157
OB1OBO[B-]2(O1)OB(O)OB(O2)O
8     3.454    -0.129     1.583
5     2.597    -0.019     0.552
8     3.011    -0.005    -0.770
5     2.071     0.236    -1.763
8     0.759     0.261    -1.464
5     0.205     0.105    -0.146
8     1.267     0.094     0.881
8    -0.695     1.236     0.135
5    -2.044     1.117     0.165
8    -2.856     2.190     0.284
8    -2.658    -0.117     0.135
5    -1.877    -1.250     0.034
8    -0.522    -1.169    -0.057
8    -2.403    -2.489     0.055
O=c1oc2ccccc2c2c1cco2
8    -1.923    -2.470     0.032
6    -1.215    -1.498     0.005
8     0.164    -1.750    -0.000
6     1.125    -0.762    -0.017
6     2.436    -1.167    -0.040
6     3.423    -0.224    -0.026
6     3.116     1.134     0.027
6     1.806     1.550     0.048
6     0.790     0.590     0.009
6    -0.626     0.835     0.003
6    -1.578    -0.108    -0.008
6    -2.858     0.590    -0.011
6    -2.541     1.921    -0.028
8    -1.152     2.073    -0.002
O=c1oc2ccccc2c2c1CCO2
8     1.955    -2.446    -0.028
6     1.206    -1.495     0.009
8    -0.161    -1.769     0.030
6    -1.124    -0.777     0.019
6    -2.443    -1.185     0.015
6    -3.433    -0.229    -0.001
6    -3.126     1.129    -0.007
6    -1.807     1.541    -0.006
6    -0.788     0.586    -0.008
6     0.617     0.852    -0.013
6     1.557    -0.112     0.019
6     2.930     0.501    -0.091
6     2.539     1.994     0.183
8     1.115     2.108    -0.092
O=c1oc2ccccc2c2c1CCC2
8     1.891     2.412    -0.146
6     1.176     1.452    -0.024
8    -0.181     1.710     0.110
6    -1.130     0.715     0.083
6    -2.447     1.114     0.133
6    -3.423     0.161     0.025
6    -3.104    -1.174    -0.111
6    -1.787    -1.575    -0.114
6    -0.764    -0.621    -0.018
6     0.640    -0.919    -0.015
6     1.560     0.062     0.002
6     2.964    -0.474    -0.103
6     2.748    -1.967     0.295
6     1.288    -2.265    -0.105
O=c1ccoc2c1cc1OCOc1c2
8    -2.533     2.171    -0.024
6    -2.226     0.975    -0.012
6    -3.242    -0.048    -0.010
6    -2.979    -1.360     0.017
8    -1.694    -1.811     0.031
6    -0.645    -0.921     0.006
6    -0.842     0.466     0.008
6     0.305     1.320     0.025
6     1.538     0.707     0.007
8     2.792     1.290    -0.003
6     3.731     0.221     0.084
8     2.992    -1.015    -0.071
6     1.675    -0.676    -0.025
6     0.610    -1.529    -0.012
O=c1ccc2c(o1)cc1c(c2)cco1
8    -3.996    -0.939    -0.026
6    -2.978    -0.297     0.007
6    -2.863     1.139     0.035
6    -1.671     1.739     0.018
6    -0.461     0.987    -0.008
6    -0.559    -0.406    -0.003
8    -1.801    -1.012     0.006
6     0.525    -1.251    -0.005
6     1.744    -0.611     0.005
6     1.956     0.776    -0.012
6     0.818     1.594    -0.030
6     3.391     0.924    -0.008
6     3.906    -0.294     0.010
8     2.938    -1.277     0.013
O=c1[nH]ncn2c1nc1c2cccc1
8     2.853    -1.770     0.055
6     2.265    -0.706     0.009
7     2.931     0.511    -0.002
7     2.347     1.767    -0.034
6     1.068     1.840    -0.035
7     0.261     0.715     0.012
6     0.809    -0.563    -0.025
7    -0.078    -1.519    -0.038
6    -1.297    -0.852    -0.009
6    -1.124     0.543     0.027
6    -2.197     1.431     0.057
6    -3.458     0.865     0.026
6    -3.648    -0.521    -0.019
6    -2.586    -1.398    -0.032
O=c1[nH]cnc2c1sc1c2cccc1
8     3.135    -1.395     0.030
6     2.427    -0.402     0.015
7     2.993     0.885    -0.025
6     2.192     2.002    -0.009
7     0.916     2.030     0.006
6     0.313     0.801    -0.007
6     0.999    -0.378    -0.000
16    -0.018    -1.773    -0.008
6    -1.430    -0.750    -0.019
6    -1.118     0.604    -0.007
6    -2.129     1.562     0.013
6    -3.436     1.135     0.017
6    -3.742    -0.208     0.011
6    -2.762    -1.173    -0.010
O=c1[nH]cnc2c1oc1c2cccc1
8     2.851    -1.775     0.017
6     2.268    -0.704     0.013
7     2.969     0.536    -0.042
6     2.338     1.789     0.004
7     1.049     1.933     0.011
6     0.329     0.770    -0.010
6     0.877    -0.468     0.005
8    -0.075    -1.471     0.005
6    -1.279    -0.796    -0.002
6    -1.109     0.581     0.003
6    -2.219     1.415     0.017
6    -3.467     0.820     0.007
6    -3.602    -0.559    -0.017
6    -2.521    -1.403    -0.013
O=c1[nH]cnc2c1cc1[nH]cnc1c2
8     2.365     2.155     0.018
6     2.106     0.959    -0.003
7     3.112     0.034     0.031
6     2.890    -1.311    -0.009
7     1.723    -1.888     0.006
6     0.595    -1.024    -0.005
6     0.738     0.377    -0.031
6    -0.360     1.286    -0.039
6    -1.621     0.667    -0.012
7    -2.856     1.275     0.005
6    -3.709     0.276     0.029
7    -3.130    -0.942     0.023
6    -1.763    -0.713    -0.025
6    -0.683    -1.615    -0.004
O=c1[nH]cnc2c1c1CCSCc1s2
8    -1.662    -2.602    -0.156
6    -1.904    -1.409    -0.075
7    -3.253    -0.957    -0.127
6    -3.604     0.370     0.022
7    -2.736     1.351     0.090
6    -1.429     0.945     0.050
6    -0.953    -0.343     0.038
6     0.485    -0.414     0.044
6     1.281    -1.693     0.125
6     2.670    -1.470     0.708
16     3.563    -0.226    -0.280
6     2.499     1.208     0.037
6     1.045     0.824     0.007
16    -0.151     2.095     0.015
O=c1[nH]cnc2c1c1CCNCc1s2
8     1.486    -2.577     0.118
6     1.654    -1.363     0.052
7     2.971    -0.840    -0.057
6     3.246     0.525    -0.058
7     2.316     1.454    -0.014
6     1.042     0.982     0.013
6     0.641    -0.345     0.041
6    -0.795    -0.491     0.018
6    -1.579    -1.770    -0.033
6    -3.021    -1.479    -0.451
7    -3.549    -0.371     0.345
6    -2.918     0.890    -0.026
6    -1.422     0.708    -0.001
16    -0.319     2.057    -0.012
O=c1[nH]cnc2c1c1CCCCc1s2
8    -1.411     2.557    -0.063
6    -1.614     1.353    -0.035
7    -2.944     0.854    -0.025
6    -3.189    -0.501     0.008
7    -2.294    -1.436     0.015
6    -1.010    -0.984     0.006
6    -0.607     0.336    -0.003
6     0.822     0.486     0.022
6     1.594     1.782     0.055
6     3.064     1.550     0.336
6     3.622     0.365    -0.405
6     2.936    -0.924     0.027
6     1.449    -0.709     0.027
16     0.344    -2.053     0.021
O=c1[nH]c2ncnn2c2c1cccc2
8    -1.019     2.838     0.017
6    -0.434     1.765     0.005
7     0.962     1.707    -0.011
6     1.648     0.528    -0.018
7     2.965     0.328    -0.019
6     3.020    -1.051    -0.002
7     1.872    -1.703     0.025
7     0.973    -0.642     0.013
6    -0.419    -0.749     0.003
6    -1.127     0.458     0.005
6    -2.527     0.413    -0.004
6    -3.183    -0.809    -0.013
6    -2.449    -1.991    -0.012
6    -1.068    -1.983     0.005
O=S1(=O)N[C@H]2[C@]3(C1)CC[C@H](C2)C3(C)C
8     2.710     1.216    -0.183
16     1.968     0.026     0.106
8     2.705    -1.135     0.503
7     0.992    -0.385    -1.218
6    -0.245    -1.017    -0.687
6    -0.638    -0.178     0.553
6     0.622     0.328     1.235
6    -1.572    -1.069     1.384
6    -2.832    -1.142     0.475
6    -2.488    -0.211    -0.687
6    -1.473    -0.927    -1.605
6    -1.629     0.888    -0.030
6    -1.017     1.908    -0.984
6    -2.352     1.691     1.058
O=S1(=O)N[C@@H]2[C@@]3(C1)CC[C@@H](C2)C3(C)C
8    -2.565     1.256    -0.266
16    -1.957     0.022     0.105
8    -2.832    -1.036     0.519
7    -0.984    -0.542    -1.165
6     0.282    -1.088    -0.634
6     0.650    -0.208     0.571
6    -0.619     0.226     1.273
6     1.666    -1.054     1.376
6     2.905    -1.038     0.463
6     2.487    -0.139    -0.717
6     1.498    -0.941    -1.584
6     1.560     0.899    -0.037
6     0.892     1.871    -1.009
6     2.240     1.750     1.040
O=P1c2ccccc2-c2c1cccc2
8    -0.021    -2.741    -0.725
15    -0.023    -1.646     0.245
6    -1.305    -0.420     0.161
6    -2.675    -0.586     0.243
6    -3.484     0.511     0.109
6    -2.924     1.752    -0.117
6    -1.563     1.926    -0.196
6    -0.729     0.837    -0.042
6     0.752     0.820    -0.032
6     1.297    -0.440     0.183
6     2.667    -0.622     0.256
6     3.492     0.475     0.107
6     2.956     1.730    -0.128
6     1.604     1.915    -0.208
O=C1c2ccccc2[C@H]2N1CCCC2
8    -0.279     2.612    -0.126
6    -0.131     1.408     0.061
6     1.115     0.606    -0.005
6     2.404     1.021    -0.286
6     3.400     0.057    -0.296
6     3.107    -1.269    -0.030
6     1.810    -1.673     0.244
6     0.809    -0.712     0.266
6    -0.660    -0.854     0.539
7    -1.123     0.526     0.350
6    -2.539     0.849     0.402
6    -3.285    -0.132    -0.519
6    -2.930    -1.597    -0.232
6    -1.418    -1.796    -0.385
O=C1c2ccccc2-c2c1ccnn2
8     0.158     2.772    -0.008
6     0.108     1.560     0.001
6     1.236     0.601     0.005
6     2.587     0.856     0.011
6     3.464    -0.226    -0.001
6     2.972    -1.533    -0.002
6     1.606    -1.780    -0.005
6     0.729    -0.717    -0.005
6    -0.735    -0.636     0.003
6    -1.133     0.716     0.006
6    -2.449     1.024    -0.005
6    -3.342    -0.076     0.002
7    -2.912    -1.341     0.005
7    -1.595    -1.643    -0.006
O=C1c2ccccc2-c2c1cccn2
8    -0.009     2.776    -0.020
6     0.006     1.559     0.009
6     1.188     0.637     0.015
6     2.547     0.914     0.020
6     3.444    -0.144    -0.003
6     2.989    -1.486    -0.027
6     1.621    -1.751    -0.013
6     0.731    -0.683     0.007
6    -0.741    -0.670     0.019
6    -1.189     0.666     0.012
6    -2.540     0.919    -0.003
6    -3.397    -0.168    -0.024
6    -2.857    -1.450     0.001
7    -1.536    -1.749     0.011
O=C1c2ccccc2-c2c1cccc2
8     0.001    -2.727     0.041
6    -0.019    -1.484     0.035
6     1.187    -0.595     0.028
6     2.513    -0.911    -0.043
6     3.476     0.125    -0.108
6     3.021     1.441    -0.016
6     1.666     1.759     0.068
6     0.737     0.734     0.054
6    -0.745     0.726     0.027
6    -1.176    -0.599     0.002
6    -2.534    -0.913    -0.036
6    -3.439     0.134    -0.066
6    -3.023     1.442    -0.034
6    -1.667     1.770     0.035
O=C1[C@]2(Cl)CC[C@]([C@@]31CCCO3)(C2)Cl
8     1.077     2.072    -0.078
6     0.690     0.931    -0.113
6     1.560    -0.328    -0.087
17     3.215     0.039     0.395
6     1.425    -1.045    -1.437
6    -0.035    -1.556    -1.409
6    -0.573    -1.057    -0.057
6    -0.783     0.472    -0.129
6    -1.561     1.047    -1.330
6    -2.445     2.155    -0.714
6    -1.975     2.233     0.735
8    -1.438     0.938     1.042
6     0.690    -1.230     0.852
17    -2.034    -1.946     0.420
O=C1[C@H](O)c2ccccc2C(=O)N1C
8    -2.718    -1.229     0.265
6    -1.678    -0.649     0.007
6    -0.450    -1.412    -0.477
8    -0.455    -2.742    -0.010
6     0.831    -0.690    -0.135
6     2.031    -1.387    -0.022
6     3.223    -0.697     0.150
6     3.226     0.692     0.206
6     2.042     1.393     0.117
6     0.837     0.702    -0.048
6    -0.429     1.471    -0.100
8    -0.473     2.685    -0.200
7    -1.615     0.730     0.038
6    -2.894     1.439     0.185
O=C1[C@@H]2CCCN2C(=O)[C@@H]2N1CCC2
8    -0.437     2.673     0.115
6    -0.245     1.473     0.025
6     1.114     0.887     0.348
6     2.318     1.323    -0.468
6     3.376     0.330     0.013
6     2.615    -0.980     0.276
7     1.202    -0.577     0.279
6     0.240    -1.434    -0.091
8     0.415    -2.644    -0.170
6    -1.094    -0.849    -0.479
7    -1.231     0.591    -0.225
6    -2.629     0.970    -0.173
6    -3.355    -0.328     0.281
6    -2.277    -1.447     0.277
O=C1Oc2ccccc2[C@H]2[C@@H]1COC2
8     1.854     2.288     0.266
6     1.080     1.439    -0.072
8    -0.241     1.698     0.055
6    -1.198     0.679    -0.001
6    -2.506     1.098     0.151
6    -3.504     0.156     0.153
6    -3.205    -1.179    -0.007
6    -1.888    -1.577    -0.169
6    -0.853    -0.647    -0.158
6     0.577    -1.043    -0.389
6     1.485     0.139    -0.739
6     2.895    -0.323    -0.190
8     2.707    -1.683     0.221
6     1.361    -1.809     0.700
O=C1OCc2c1cc1ccccc1c2
8    -3.258     1.603     0.092
6    -2.595     0.593     0.014
8    -3.231    -0.621    -0.024
6    -2.271    -1.714    -0.058
6    -0.946    -1.028    -0.033
6    -1.131     0.362    -0.023
6    -0.066     1.257    -0.029
6     1.251     0.707    -0.014
6     2.419     1.518    -0.074
6     3.667     0.968    -0.042
6     3.831    -0.446     0.057
6     2.740    -1.258     0.084
6     1.438    -0.709     0.033
6     0.307    -1.559    -0.004
O=C1OC[C@H]2[C@@H]1[C@H]1C(=C([C@@H]2[P@H]1=S)C)C
8     2.508     1.389    -1.367
6     1.819     1.223    -0.399
8     2.362     1.057     0.826
6     1.342     1.048     1.865
6     0.010     0.815     1.154
6     0.307     1.121    -0.331
6    -0.179    -0.116    -1.162
6     0.647    -1.314    -0.744
6     0.449    -1.604     0.549
6    -0.531    -0.638     1.186
15    -1.733    -0.493    -0.227
16    -3.138     0.853    -0.147
6     0.991    -2.761     1.317
6     1.505    -2.037    -1.736
O=C1OC[C@H]2[C@@H](C1)C1=CC(=O)C[C@@H]1C2
8    -2.436    -1.918    -0.801
6    -2.244    -0.924    -0.173
8    -2.550     0.268    -0.690
6    -2.356     1.428     0.143
6    -0.941     1.522     0.652
6    -0.485     0.190     1.317
6    -1.578    -0.918     1.184
6     0.764    -0.146     0.596
6     1.976    -0.607     0.975
6     2.944    -0.314    -0.111
8     4.118    -0.587    -0.113
6     2.217     0.436    -1.208
6     0.766     0.492    -0.767
6     0.092     1.823    -0.471
O=C1OC2(CCCCC2)OC(=O)C1=C
8    -1.074     2.532     0.326
6    -0.902     1.341     0.265
8     0.293     0.835     0.674
6     0.686    -0.461     0.209
6     1.063    -0.420    -1.255
6     2.287     0.467    -1.461
6     3.430     0.019    -0.608
6     3.058    -0.038     0.837
6     1.832    -0.906     1.083
8    -0.374    -1.408     0.421
6    -1.632    -1.064     0.008
8    -2.431    -1.945    -0.139
6    -1.913     0.364    -0.144
6    -3.131     0.680    -0.643
O=C1Nc2c([C@]31C[NH2+]CC3)cccc2
8    -1.759     2.052     0.011
6    -0.740     1.340     0.280
7     0.473     1.867     0.054
6     1.367     0.849     0.024
6     0.666    -0.355     0.025
6    -0.793    -0.140     0.058
6    -1.494    -0.891     1.181
7    -2.654    -1.427     0.530
6    -2.863    -0.948    -0.821
6    -1.510    -0.428    -1.245
6     1.342    -1.566     0.009
6     2.733    -1.578    -0.070
6     3.426    -0.367    -0.097
6     2.752     0.836    -0.041
O=C1Nc2c([C@]31CNCC3)cccc2
8     1.934     1.864     0.031
6     0.878     1.257     0.011
7    -0.367     1.800    -0.061
6    -1.373     0.822    -0.009
6    -0.779    -0.436     0.127
6     0.712    -0.271     0.099
6     1.388    -0.953    -1.142
7     2.808    -1.010    -0.819
6     2.983    -0.911     0.631
6     1.583    -0.788     1.281
6    -1.590    -1.568     0.145
6    -2.959    -1.412     0.023
6    -3.531    -0.142    -0.084
6    -2.734     0.998    -0.096
O=C1Nc2c([C@]31CCCN3)cccc2
8     1.957     1.885     0.075
6     0.910     1.266     0.016
7    -0.342     1.831    -0.005
6    -1.341     0.838     0.003
6    -0.757    -0.421     0.057
6     0.735    -0.265    -0.003
6     1.409    -0.891    -1.245
6     2.888    -0.890    -0.850
6     2.875    -1.092     0.715
7     1.464    -0.949     1.070
6    -1.536    -1.544     0.036
6    -2.922    -1.405    -0.003
6    -3.476    -0.139    -0.035
6    -2.700     1.004    -0.032
O=C1Nc2c([C@]31C=CCC3)cccc2
8     1.909    -1.949     0.057
6     0.875    -1.317     0.013
7    -0.382    -1.828     0.011
6    -1.345    -0.814    -0.019
6    -0.727     0.435    -0.034
6     0.765     0.227    -0.038
6     1.549     0.817     1.136
6     2.750     1.218     0.778
6     2.995     1.058    -0.681
6     1.594     0.802    -1.257
6    -1.492     1.572     0.007
6    -2.876     1.457     0.020
6    -3.467     0.216    -0.002
6    -2.719    -0.942    -0.012
O=C1Nc2c([C@@]31NN=CC3)cccc2
8    -1.849     1.979    -0.384
6    -0.860     1.359    -0.135
7     0.426     1.869     0.168
6     1.397     0.825     0.084
6     0.754    -0.386    -0.171
6    -0.731    -0.174    -0.060
7    -1.631    -0.874    -0.975
7    -2.830    -1.185    -0.343
6    -2.703    -1.036     0.922
6    -1.315    -0.603     1.349
6     1.491    -1.547    -0.324
6     2.880    -1.479    -0.192
6     3.493    -0.276     0.122
6     2.762     0.902     0.258
O=C1Nc2c([C@@]31CNCC3)cccc2
8     1.894     1.907    -0.045
6     0.844     1.271    -0.038
7    -0.390     1.793    -0.022
6    -1.381     0.802     0.005
6    -0.779    -0.455     0.085
6     0.721    -0.258     0.006
6     1.626    -0.791     1.171
7     2.984    -0.739     0.625
6     2.859    -1.201    -0.753
6     1.369    -0.976    -1.213
6    -1.576    -1.594     0.148
6    -2.966    -1.404     0.060
6    -3.523    -0.150    -0.048
6    -2.740     0.988    -0.066
O=C1Nc2c([C@@]31CCCN3)cccc2
8    -1.826    -2.141     0.111
6    -0.830    -1.451     0.058
7     0.451    -1.892    -0.024
6     1.365    -0.825    -0.020
6     0.676     0.375     0.012
6    -0.803     0.091     0.047
6    -1.599     0.689     1.256
6    -2.531     1.737     0.620
6    -2.837     1.104    -0.741
7    -1.525     0.609    -1.119
6     1.352     1.580    -0.004
6     2.739     1.545    -0.009
6     3.411     0.352    -0.010
6     2.742    -0.850    -0.022
O=C1Nc2c([C@@]31CCC=N3)cccc2
8     1.854     2.214     0.156
6     0.877     1.496     0.061
7    -0.414     1.917    -0.096
6    -1.316     0.839    -0.028
6    -0.611    -0.357     0.141
6     0.871    -0.050     0.100
6     1.793    -0.614     1.218
6     2.488    -1.799     0.551
6     2.292    -1.485    -0.913
7     1.442    -0.553    -1.171
6    -1.297    -1.554     0.223
6    -2.695    -1.544     0.121
6    -3.377    -0.347    -0.067
6    -2.695     0.876    -0.139
O=C1Nc2c([C@@]31C=NCC3)cccc2
8     1.790     2.179    -0.195
6     0.815     1.499    -0.056
7    -0.506     1.922     0.164
6    -1.406     0.810     0.081
6    -0.679    -0.362    -0.113
6     0.796    -0.045    -0.113
6     1.533    -0.581     1.108
7     2.537    -1.332     0.911
6     2.720    -1.562    -0.540
6     1.752    -0.551    -1.231
6    -1.333    -1.574    -0.236
6    -2.726    -1.597    -0.141
6    -3.437    -0.428     0.069
6    -2.789     0.799     0.177
O=C1N[C@]2(C)C[C@@H]3[C@H]1CC[C@@H]3C(=O)N2
8     2.840    -0.166     0.994
6     1.790    -0.263     0.344
7     0.898    -1.236     0.592
6    -0.339    -1.523    -0.149
6    -0.577    -3.021    -0.094
6    -0.209    -0.973    -1.550
6     0.121     0.505    -1.439
6     1.486     0.757    -0.755
6     1.321     2.151    -0.132
6    -0.107     2.159     0.404
6    -0.934     1.276    -0.574
6    -1.850     0.405     0.279
8    -2.851     0.905     0.810
7    -1.487    -0.871     0.492
O=C1NC=NS(=O)(=O)c2c1cccc2
8    -1.106    -2.624     0.832
6    -0.518    -1.812     0.136
7     0.686    -2.134    -0.441
6     1.367    -1.295    -1.374
7     1.806    -0.076    -1.136
16     1.355     0.671     0.215
8     1.668    -0.052     1.416
8     1.869     2.010     0.112
6    -0.398     0.743     0.030
6    -1.124    -0.451    -0.063
6    -2.506    -0.372    -0.196
6    -3.138     0.858    -0.257
6    -2.413     2.030    -0.147
6    -1.030     1.974    -0.008
O=C1NC(=O)c2c1cc1[nH+]c[nH]c1c2
8     2.454    -2.293     0.012
6     2.030    -1.172    -0.013
7     2.832    -0.000    -0.085
6     2.061     1.157     0.002
8     2.471     2.289     0.048
6     0.643     0.694     0.007
6     0.631    -0.695     0.018
6    -0.515    -1.458     0.029
6    -1.687    -0.700     0.026
7    -3.021    -1.089     0.002
6    -3.784     0.000    -0.005
7    -3.026     1.105    -0.037
6    -1.686     0.701    -0.001
6    -0.506     1.459    -0.004
O=C1C[C@H]2OC[C@H]3[C@H]4[C@]1(CCC4)O[C@@H]23
8     0.300     2.426    -1.017
6    -0.049     1.591    -0.208
6    -1.406     1.584     0.457
6    -1.941     0.165     0.644
8    -2.322    -0.358    -0.651
6    -1.777    -1.672    -0.811
6    -0.471    -1.641    -0.043
6     0.613    -0.796    -0.752
6     0.836     0.423     0.209
6     2.332     0.640     0.290
6     2.882    -0.790     0.175
6     2.014    -1.437    -0.908
8     0.360    -0.036     1.491
6    -0.819    -0.774     1.182
O=C1CCc2c(O1)cc1c(c2)OCO1
8     4.072    -0.890    -0.043
6     3.033    -0.302    -0.109
6     2.863     1.132    -0.547
6     1.730     1.837     0.230
6     0.490     0.969     0.175
6     0.638    -0.408     0.136
8     1.898    -1.018     0.178
6    -0.435    -1.305     0.080
6    -1.680    -0.722     0.041
6    -1.853     0.650     0.058
6    -0.797     1.527     0.135
8    -3.202     0.946     0.002
6    -3.812    -0.300    -0.368
8    -2.900    -1.350    -0.009
O=C1CCc2c(O1)[nH]c1c2cccc1
8    -4.052     0.303    -0.357
6    -2.959     0.017     0.011
6    -2.498    -1.328     0.586
6    -1.176    -1.774    -0.116
6    -0.227    -0.623    -0.027
6    -0.685     0.621     0.084
8    -1.999     1.042     0.001
7     0.325     1.574     0.128
6     1.548     0.846     0.025
6     1.211    -0.516    -0.056
6     2.230    -1.478    -0.122
6     3.549    -1.019    -0.112
6     3.842     0.340    -0.003
6     2.846     1.286     0.054
O=C1CC[C@@H]2C1=Cc1ccccc1O2
8    -3.248    -1.649     0.049
6    -2.673    -0.584     0.005
6    -3.341     0.766     0.105
6    -2.151     1.735     0.177
6    -0.964     1.067    -0.486
6    -1.221    -0.395    -0.090
6    -0.223    -1.252     0.022
6     1.134    -0.748     0.004
6     2.251    -1.570    -0.006
6     3.514    -1.011    -0.009
6     3.694     0.352     0.046
6     2.595     1.179     0.076
6     1.327     0.644     0.031
8     0.289     1.511     0.046
O=C1CCNc2c1cc1OCOc1c2
8     2.385     2.192    -0.041
6     2.187     0.969     0.031
6     3.332     0.016     0.228
6     3.071    -1.383    -0.328
7     1.773    -1.840     0.142
6     0.694    -1.004     0.036
6     0.859     0.399    -0.014
6    -0.279     1.255    -0.030
6    -1.505     0.678    -0.012
8    -2.748     1.284    -0.033
6    -3.700     0.230     0.084
8    -2.985    -1.021    -0.038
6    -1.661    -0.709    -0.011
6    -0.606    -1.575    -0.001
O=C1CCNc2c(N1C)cccc2C
8     3.355     0.048    -0.109
6     2.149     0.107    -0.275
6     1.508     1.200    -1.104
6     0.778     2.234    -0.247
7    -0.137     1.600     0.734
6    -0.842     0.419     0.317
6    -0.116    -0.753     0.042
7     1.284    -0.809     0.261
6     1.810    -1.946     1.039
6    -0.796    -1.892    -0.399
6    -2.167    -1.849    -0.564
6    -2.876    -0.695    -0.314
6    -2.229     0.468     0.118
6    -3.027     1.721     0.372
O=C1CCCc2n1c1ccccc1c2
8     1.133     2.303     0.079
6     1.516     1.154     0.065
6     2.958     0.753     0.171
6     3.271    -0.592    -0.458
6     2.373    -1.690     0.135
6     0.921    -1.268     0.053
7     0.598     0.092     0.000
6    -0.812     0.227    -0.013
6    -1.598     1.379    -0.072
6    -2.963     1.199    -0.081
6    -3.520    -0.079    -0.044
6    -2.745    -1.213     0.017
6    -1.355    -1.052     0.036
6    -0.255    -1.992     0.084
O=C1CCCc2c1c1ccccc1[nH]2
8    -1.408    -2.345     0.066
6    -1.670    -1.145     0.056
6    -3.071    -0.632     0.095
6    -3.242     0.733    -0.451
6    -2.257     1.750     0.085
6    -0.889     1.180     0.094
6    -0.611    -0.143     0.064
6     0.823    -0.301     0.038
6     1.645    -1.435    -0.023
6     3.008    -1.245    -0.093
6     3.572     0.022    -0.109
6     2.786     1.163    -0.024
6     1.400     0.966     0.040
7     0.327     1.896     0.120
O=C1CCCc2c1[nH]c1c2cccc1
8     2.837    -1.803    -0.077
6     2.327    -0.694     0.058
6     3.168     0.561     0.300
6     2.573     1.776    -0.410
6     1.142     2.020     0.058
6     0.328     0.776     0.066
6     0.909    -0.461     0.037
7    -0.062    -1.441    -0.013
6    -1.277    -0.831     0.006
6    -1.069     0.568     0.053
6    -2.192     1.415     0.064
6    -3.442     0.855     0.009
6    -3.616    -0.523    -0.058
6    -2.559    -1.380    -0.065
O=C1CCC[C@@]21C[C@@]1(C2)CCCC1=O
8     2.127     1.962    -0.109
6     2.201     0.757    -0.009
6     3.440     0.000     0.309
6     3.008    -1.451     0.231
6     1.804    -1.437    -0.714
6     1.054    -0.194    -0.271
6    -0.144     0.449    -1.004
6    -1.054     0.194     0.271
6     0.144    -0.449     1.004
6    -1.804     1.437     0.714
6    -3.008     1.451    -0.232
6    -3.440    -0.000    -0.309
6    -2.201    -0.757     0.009
8    -2.127    -1.962     0.109
O=C1CCC2=C(O1)CC(CC2=O)(C)C
8    -3.674    -1.054    -0.212
6    -2.684    -0.422     0.036
6    -2.591     1.018     0.354
6    -1.348     1.710    -0.224
6    -0.154     0.828     0.009
6    -0.278    -0.479     0.135
8    -1.495    -1.154     0.029
6     0.823    -1.469     0.369
6     2.187    -0.887     0.111
6     2.304     0.477     0.441
6     1.197     1.407     0.080
8     1.370     2.615    -0.064
6     3.278    -1.820     0.545
6     2.325    -0.901    -1.528
O/C=C/1\C(=O)OC(=O)c2c1cccc2
8     3.215     1.500     0.182
6     1.912     1.658     0.347
6     1.009     0.653     0.070
6     1.560    -0.663    -0.172
8     2.731    -0.908    -0.389
8     0.736    -1.755    -0.100
6    -0.637    -1.679     0.114
8    -1.202    -2.724     0.244
6    -1.240    -0.355     0.075
6    -0.442     0.801     0.032
6    -1.107     2.023    -0.133
6    -2.478     2.085    -0.176
6    -3.249     0.938    -0.091
6    -2.629    -0.283     0.019
Nc1nn2c(n1)c1ccccc1nc2
7    -3.899     1.095     0.017
6    -2.672     0.513     0.002
7    -2.543    -0.836    -0.011
7    -1.157    -0.905    -0.012
6    -0.566     0.289    -0.001
7    -1.530     1.248    -0.003
6     0.816     0.423    -0.006
6     1.463     1.662    -0.007
6     2.865     1.706     0.001
6     3.604     0.520     0.001
6     2.944    -0.708     0.008
6     1.554    -0.765     0.004
7     0.916    -1.972     0.005
6    -0.431    -2.041     0.005
Nc1nc2ccccc2c2c1nc[nH]2
7     2.054    -2.448    -0.022
6     1.128    -1.470    -0.001
7    -0.148    -1.794     0.006
6    -1.098    -0.783     0.018
6    -2.453    -1.182     0.007
6    -3.467    -0.265    -0.005
6    -3.185     1.094    -0.017
6    -1.880     1.529    -0.011
6    -0.817     0.608     0.013
6     0.584     0.902     0.012
6     1.532    -0.103     0.011
7     2.816     0.417    -0.001
6     2.621     1.706    -0.003
7     1.312     2.077    -0.003
NC1=CCc2c(O1)c1ccccc1s2
7     3.618     1.768     0.151
6     2.789     0.718     0.041
6     3.129    -0.608     0.074
6     2.111    -1.735    -0.057
6     0.745    -1.110    -0.060
6     0.511     0.215    -0.107
8     1.509     1.174    -0.120
6    -0.869     0.601    -0.075
6    -1.459     1.873    -0.083
6    -2.839     1.963     0.003
6    -3.629     0.814     0.094
6    -3.070    -0.445     0.101
6    -1.676    -0.543     0.013
16    -0.738    -2.011     0.015
NC1=CCC2=C(O1)CC(CC2=O)(C)C
7    -3.742    -1.169     0.137
6    -2.686    -0.408     0.007
6    -2.624     0.972    -0.112
6    -1.345     1.714    -0.341
6    -0.185     0.817     0.007
6    -0.312    -0.502     0.116
8    -1.544    -1.140     0.012
6     0.774    -1.478     0.354
6     2.144    -0.927    -0.054
6     2.264     0.472     0.574
6     1.143     1.410     0.208
8     1.317     2.610     0.124
6     2.244    -0.830    -1.581
6     3.247    -1.836     0.480
NC1=C(Cc2c(O1)ccc(c2)Br)C#N
7     4.338    -1.446     0.166
6     3.195    -0.756     0.005
6     3.060     0.591    -0.026
6     1.746     1.269    -0.305
6     0.619     0.286    -0.145
6     0.840    -1.067    -0.087
8     2.133    -1.612    -0.104
6    -0.178    -2.000     0.008
6    -1.498    -1.563     0.054
6    -1.737    -0.197     0.002
6    -0.707     0.721    -0.089
35    -3.533     0.416     0.042
6     4.237     1.392     0.077
7     5.167     2.051     0.149
N=C1c2cccnc2-c2c1cccn2
7     0.189     2.867    -0.072
6     0.007     1.588     0.008
6    -1.177     0.735     0.041
6    -2.540     1.000     0.058
6    -3.398    -0.088     0.010
6    -2.888    -1.367    -0.053
7    -1.571    -1.668    -0.036
6    -0.761    -0.614     0.013
6     0.715    -0.633     0.025
6     1.178     0.680     0.021
6     2.527     0.926     0.011
6     3.365    -0.178    -0.009
6     2.826    -1.439    -0.007
7     1.509    -1.723     0.008
N=C1c2ccccc2-c2c1cccc2
7     0.256    -2.810    -0.004
6     0.027    -1.545    -0.016
6     1.178    -0.613    -0.047
6     2.533    -0.875    -0.051
6     3.418     0.197     0.009
6     2.941     1.496     0.073
6     1.583     1.762     0.057
6     0.698     0.699    -0.018
6    -0.762     0.658    -0.032
6    -1.194    -0.692     0.016
6    -2.548    -0.971     0.086
6    -3.461     0.082     0.055
6    -3.030     1.390    -0.043
6    -1.681     1.687    -0.083
N=C1c2cccc3c2C(=CCC3)C1=N
7     2.884     1.388     0.009
6     1.806     0.735     0.042
6     0.378     1.158     0.005
6    -0.238     2.434    -0.049
6    -1.611     2.476    -0.055
6    -2.389     1.320     0.001
6    -1.820     0.065     0.017
6    -0.436     0.025     0.038
6     0.358    -1.197     0.070
6    -0.229    -2.385     0.019
6    -1.716    -2.523    -0.129
6    -2.592    -1.247     0.081
6     1.784    -0.779     0.043
7     2.865    -1.459    -0.080
N=C1CS(=O)(=O)N(c2c1cccc2)C
7    -0.689     2.919     0.264
6    -0.238     1.724     0.344
6     1.190     1.409     0.706
16     1.737     0.002    -0.165
8     2.989    -0.458     0.337
8     1.616     0.279    -1.562
7     0.599    -1.082     0.308
6    -0.758    -0.735     0.125
6    -1.167     0.596     0.121
6    -2.525     0.873    -0.088
6    -3.451    -0.146    -0.234
6    -3.022    -1.447    -0.183
6    -1.699    -1.746    -0.022
6     1.004    -2.438     0.636
N=C1C(=O)c2c3c1cccc3ccc2
7    -2.726     1.666     0.003
6    -1.741     0.807     0.013
6    -1.790    -0.693     0.004
8    -2.824    -1.370    -0.019
6    -0.372    -1.151     0.006
6     0.437    -0.005     0.003
6    -0.315     1.202     0.006
6     0.354     2.397     0.002
6     1.782     2.388    -0.012
6     2.506     1.208    -0.013
6     1.832    -0.044     0.011
6     2.407    -1.352    -0.001
6     1.627    -2.474     0.005
6     0.213    -2.401    -0.002
N=C1C(=N)c2c3c1cccc3ccc2
7    -2.875    -1.398    -0.039
6    -1.774    -0.759    -0.024
6    -1.778     0.764     0.020
7    -2.869     1.411     0.051
6    -0.360     1.177     0.003
6     0.399     0.001    -0.016
6    -0.365    -1.179    -0.032
6     0.270    -2.381     0.012
6     1.669    -2.407     0.045
6     2.425    -1.277     0.025
6     1.805    -0.013    -0.014
6     2.435     1.267    -0.023
6     1.686     2.401    -0.018
6     0.286     2.392     0.008
N1COc2c(C1)c1ccccc1cc2
7    -2.812    -1.456     0.375
6    -3.310    -0.345    -0.378
8    -2.665     0.907    -0.061
6    -1.291     0.819    -0.010
6    -0.623    -0.380    -0.009
6    -1.404    -1.670     0.015
6     0.802    -0.367    -0.005
6     1.565    -1.556    -0.078
6     2.931    -1.523    -0.088
6     3.607    -0.308    -0.025
6     2.917     0.856     0.043
6     1.496     0.860     0.049
6     0.751     2.066     0.088
6    -0.612     2.037     0.042
N1CCc2c(C=C1)[nH]c1c2cccc1
7     3.576    -0.477    -0.051
6     2.630    -1.407     0.547
6     1.324    -1.663    -0.216
6     0.407    -0.481    -0.158
6     0.789     0.833    -0.072
6     2.072     1.464    -0.020
6     3.292     0.870    -0.087
7    -0.347     1.641     0.021
6    -1.460     0.844     0.016
6    -1.022    -0.487    -0.098
6    -1.980    -1.515    -0.127
6    -3.312    -1.171    -0.001
6    -3.705     0.170     0.122
6    -2.800     1.185     0.131
N#Cc1cnc2c(c1)CCCCCC2
7     4.589     0.599     0.520
6     3.489     0.359     0.317
6     2.125     0.023     0.045
6     1.737    -1.325     0.053
7     0.517    -1.722    -0.219
6    -0.406    -0.783    -0.517
6    -0.144     0.588    -0.534
6     1.168     0.996    -0.248
6    -1.202     1.596    -0.939
6    -2.236     1.996     0.115
6    -3.304     0.969     0.475
6    -2.809    -0.247     1.252
6    -2.612    -1.515     0.445
6    -1.763    -1.347    -0.816
N#C[C@H]1O[N@]2[C@@]3([C@H]1CCC3)CCCC2
7    -3.637    -0.833     0.240
6    -2.500    -0.858     0.347
6    -1.037    -0.912     0.523
8    -0.472    -1.290    -0.777
7     0.873    -0.723    -0.827
6     0.661     0.626    -0.246
6    -0.354     0.420     0.925
6    -1.234     1.657     0.879
6    -1.390     1.958    -0.622
6    -0.096     1.525    -1.258
6     1.996     1.281     0.144
6     2.944     0.371     0.906
6     3.112    -0.931     0.147
6     1.749    -1.605    -0.023
N#CC=c1ccc(=C(C#N)C#N)cc1
7     4.784     1.192    -0.121
6     4.180     0.227     0.011
6     3.330    -0.943     0.226
6     1.932    -0.709     0.054
6     0.968    -1.737    -0.098
6    -0.362    -1.447    -0.129
6    -0.835    -0.112    -0.045
6    -2.233     0.171    -0.007
6    -3.186    -0.878    -0.001
7    -3.928    -1.758     0.037
6    -2.722     1.507     0.009
7    -3.131     2.586     0.029
6     0.124     0.926     0.003
6     1.457     0.640     0.043
N#CC1=CC(OC1=C(C#N)C#N)(C)C
7    -1.232     3.168     0.044
6    -0.458     2.313     0.008
6     0.458     1.235    -0.027
6     1.864     1.314    -0.029
6     2.381    -0.122    -0.010
8     1.136    -0.939    -0.000
6     0.058    -0.125    -0.022
6    -1.184    -0.716    -0.003
6    -2.409    -0.008    -0.027
7    -3.442     0.496    -0.032
6    -1.314    -2.141     0.011
7    -1.474    -3.272     0.043
6     3.106    -0.437     1.282
6     3.154    -0.520    -1.247
N#CC1=C(N)Oc2c([C@@H]1C)c(C)[nH]n2
7     3.775    -1.231    -0.205
6     2.727    -0.773    -0.168
6     1.423    -0.237    -0.119
6     1.320     1.108     0.026
7     2.327     1.985     0.147
8     0.132     1.771     0.050
6    -0.982     0.973    -0.004
6    -0.988    -0.403    -0.136
6     0.263    -1.224    -0.244
6     0.345    -2.269     0.877
6    -2.335    -0.716    -0.123
6    -3.055    -2.013    -0.222
7    -2.987     0.454     0.007
7    -2.166     1.532     0.091
N#CC1=C(N)OC2=C(C1)C(=O)CCC2
7    -4.009    -1.401     0.105
6    -2.959    -0.950     0.072
6    -1.668    -0.368     0.030
6    -1.596     0.968    -0.048
7    -2.615     1.854    -0.152
8    -0.404     1.641    -0.085
6     0.768     0.908    -0.039
6     0.788    -0.425     0.028
6    -0.455    -1.268     0.178
6     2.089    -1.111    -0.079
8     2.131    -2.320    -0.196
6     3.333    -0.274    -0.096
6     3.170     1.092     0.455
6     1.954     1.805    -0.073
N#CC1(C#N)C=CC2=CC=CC=C[C@H]12
7    -2.474    -1.303    -1.925
6    -1.988    -0.718    -1.074
6    -1.290    -0.098     0.072
6    -1.973     1.166     0.428
7    -2.505     2.133     0.707
6    -1.316    -1.108     1.247
6    -0.055    -1.495     1.509
6     0.918    -0.899     0.650
6     2.223    -1.194     0.536
6     3.102    -0.573    -0.409
6     3.025     0.698    -0.856
6     2.095     1.720    -0.381
6     0.828     1.445    -0.031
6     0.237     0.087    -0.271
Fc1cc(F)c2c(c1N)c(=O)cc[nH]2
9    -3.110     1.093    -0.020
6    -1.941     0.399     0.013
6    -1.985    -0.985     0.065
6    -0.773    -1.655    -0.026
9    -0.822    -3.003     0.124
6     0.447    -0.989    -0.105
6     0.463     0.439    -0.040
6    -0.774     1.153    -0.026
7    -0.842     2.499    -0.049
6     1.734     1.156     0.061
8     1.770     2.400     0.049
6     2.915     0.338     0.165
6     2.818    -0.997    -0.037
7     1.662    -1.672    -0.207
Fc1c(F)c(F)c(c2c1cccc2)F
9    -0.445    -2.705     0.031
6    -0.326    -1.365     0.013
6    -1.491    -0.659     0.002
9    -2.661    -1.289    -0.027
6    -1.456     0.734     0.003
9    -2.605     1.415     0.006
6    -0.263     1.355    -0.005
6     0.954     0.666     0.003
6     0.938    -0.763    -0.004
6     2.183    -1.466    -0.037
6     3.335    -0.728    -0.014
6     3.346     0.671     0.020
6     2.185     1.357     0.002
9    -0.235     2.705     0.001
F[B-]1(F)n2cccc2[N-]c2n1ccc2
9    -0.133     2.078    -1.017
5    -0.003     1.189     0.035
9     0.126     1.890     1.236
7    -1.250     0.258     0.058
6    -2.574     0.552    -0.106
6    -3.317    -0.650    -0.147
6    -2.451    -1.712    -0.008
6    -1.143    -1.135     0.099
7     0.002    -1.794     0.118
6     1.145    -1.132     0.020
7     1.244     0.258    -0.113
6     2.577     0.562    -0.184
6     3.323    -0.635    -0.140
6     2.459    -1.708     0.016
F[B-]1(F)n2cccc2[CH+]c2n1ccc2
9     0.008    -2.151     0.847
5     0.002    -1.124    -0.068
9     0.010    -1.624    -1.366
7     1.231    -0.198     0.112
6     2.499    -0.570     0.281
6     3.362     0.546     0.204
6     2.535     1.650    -0.022
6     1.208     1.184    -0.070
6    -0.013     1.872    -0.172
6    -1.210     1.171    -0.059
7    -1.234    -0.212     0.119
6    -2.511    -0.578     0.272
6    -3.352     0.546     0.197
6    -2.544     1.639    -0.020
FC1(F)c2cscc2C(C1(F)F)(F)F
9    -0.900    -1.706     1.345
6    -0.556    -1.241     0.114
9    -0.810    -2.249    -0.743
6     0.837    -0.707     0.071
6     2.090    -1.274    -0.017
16     3.268    -0.006    -0.079
6     2.090     1.263    -0.022
6     0.844     0.706     0.064
6    -0.542     1.242     0.113
6    -1.416     0.004    -0.220
9    -2.592     0.016     0.411
9    -1.658    -0.003    -1.549
9    -0.879     1.704     1.351
9    -0.792     2.252    -0.746
Cn1cnc2c1c(=O)n(C)c(=O)n2C
6    -3.258    -1.158     0.034
7    -2.287    -0.071    -0.025
6    -2.525     1.264    -0.013
7    -1.393     1.984     0.003
6    -0.418     1.055    -0.000
6    -0.915    -0.219    -0.017
6    -0.086    -1.381    -0.007
8    -0.450    -2.546    -0.006
7     1.272    -1.045     0.003
6     2.224    -2.162     0.024
6     1.819     0.242    -0.001
8     3.022     0.419    -0.028
7     0.936     1.296     0.025
6     1.450     2.667     0.018
Cn1ccc2c1c1ccccc1cc2
6     1.724     2.541    -0.095
7     1.828     1.102     0.007
6     3.036     0.453    -0.004
6     2.858    -0.887     0.007
6     1.459    -1.097     0.019
6     0.826     0.155     0.027
6    -0.590     0.294     0.035
6    -1.305     1.511     0.080
6    -2.665     1.537     0.044
6    -3.391     0.371    -0.040
6    -2.744    -0.821    -0.060
6    -1.339    -0.908    -0.014
6    -0.672    -2.167    -0.015
6     0.673    -2.267     0.009
Cn1cc[n+]2c1[BH2-][n+]1ccn(c1[BH2-]2)C
6     3.552    -1.607    -0.030
7     2.746    -0.387    -0.039
6     3.254     0.890    -0.141
6     2.210     1.735    -0.086
7     1.058     0.982     0.055
6     1.395    -0.320     0.080
5     0.400    -1.581     0.127
7    -1.061    -0.973     0.057
6    -2.209    -1.738    -0.071
6    -3.256    -0.899    -0.121
7    -2.750     0.383    -0.020
6    -1.396     0.329     0.089
5    -0.387     1.579     0.212
6    -3.555     1.606    -0.087
Cn1c2nccnc2c2c1cccc2
6    -0.101    -2.874     0.032
7    -0.020    -1.424     0.064
6    -1.111    -0.587     0.058
7    -2.373    -0.975    -0.043
6    -3.257     0.042    -0.123
6    -2.856     1.395    -0.036
7    -1.553     1.761     0.034
6    -0.679     0.756     0.062
6     0.765     0.736     0.062
6     1.121    -0.641     0.033
6     2.451    -1.039    -0.057
6     3.414    -0.047    -0.106
6     3.091     1.297    -0.036
6     1.763     1.705     0.046
Cn1c2ncccc2c(=O)n(c1=O)C
6    -0.279    -2.837     0.039
7    -0.349    -1.378    -0.034
6     0.817    -0.627    -0.031
7     1.966    -1.320    -0.051
6     3.119    -0.635    -0.018
6     3.151     0.764     0.058
6     1.953     1.467     0.052
6     0.759     0.767     0.001
6    -0.537     1.445    -0.015
8    -0.660     2.662    -0.018
7    -1.642     0.612    -0.010
6    -1.609    -0.784    -0.001
8    -2.626    -1.444     0.041
6    -2.967     1.250    -0.004
Cn1c2ccccc2c2c1cccc2
6    -0.009    -2.852     0.120
7    -0.006    -1.414    -0.062
6    -1.124    -0.603    -0.070
6    -2.463    -0.982    -0.052
6    -3.391     0.016     0.007
6    -3.028     1.350     0.075
6    -1.697     1.748     0.052
6    -0.723     0.744    -0.048
6     0.730     0.739    -0.030
6     1.111    -0.613    -0.024
6     2.458    -0.979     0.009
6     3.395     0.006     0.026
6     3.039     1.346     0.016
6     1.709     1.729    -0.009
Cn1c2ccccc2c2c1CNCC2
6    -0.035     2.858     0.043
7    -0.044     1.408    -0.055
6    -1.167     0.615    -0.028
6    -2.507     0.984    -0.077
6    -3.437    -0.020    -0.047
6    -3.067    -1.356     0.058
6    -1.740    -1.715     0.094
6    -0.766    -0.728     0.039
6     0.667    -0.721     0.026
6     1.059     0.580    -0.014
6     2.462     1.080    -0.042
7     3.351    -0.046     0.297
6     3.018    -1.312    -0.380
6     1.654    -1.856     0.045
Cn1c2ccccc2c2c1CCCC2
6     0.054     2.866    -0.130
7     0.022     1.434     0.108
6     1.136     0.629     0.073
6     2.487     0.969     0.023
6     3.396    -0.057    -0.066
6     3.001    -1.390    -0.109
6     1.666    -1.737    -0.043
6     0.711    -0.722     0.043
6    -0.717    -0.698     0.079
6    -1.094     0.601     0.111
6    -2.504     1.096     0.185
6    -3.379     0.001    -0.492
6    -3.120    -1.368     0.161
6    -1.662    -1.862     0.038
Clc1ccc2c(c1C)N1CC[C@@H](C2)O1
17     3.549    -0.260     0.103
6     1.898     0.284     0.007
6     1.658     1.640     0.087
6     0.374     2.089     0.064
6    -0.694     1.216    -0.070
6    -0.406    -0.147    -0.199
6     0.884    -0.648    -0.142
6     1.159    -2.115    -0.205
7    -1.474    -1.095    -0.424
6    -2.081    -1.545     0.852
6    -2.966    -0.338     1.248
6    -3.049     0.486    -0.026
6    -2.117     1.674    -0.025
8    -2.566    -0.414    -1.051
Clc1ccc2c(c1)c1ccccc1[nH]2
17     3.862    -0.915    -0.022
6     2.322    -0.050     0.027
6     2.366     1.302     0.052
6     1.189     2.038     0.046
6    -0.032     1.323    -0.017
6    -0.022    -0.086    -0.036
6     1.163    -0.765     0.018
6    -1.427    -0.490    -0.001
6    -2.064    -1.715    -0.000
6    -3.469    -1.707     0.061
6    -4.165    -0.568    -0.003
6    -3.556     0.657    -0.027
6    -2.159     0.671    -0.024
7    -1.325     1.793    -0.024
Clc1cc(Cl)c2c(c1)C(=O)C(=C)CO2
17    -3.333    -1.726    -0.081
6    -1.858    -0.803    -0.033
6    -1.943     0.583     0.025
6    -0.776     1.318     0.052
17    -0.852     3.047     0.104
6     0.474     0.693     0.008
6     0.537    -0.709    -0.029
6    -0.643    -1.453    -0.058
6     1.861    -1.388     0.070
8     1.935    -2.614     0.314
6     2.991    -0.523    -0.088
6     4.286    -0.963     0.055
6     2.736     0.866    -0.576
8     1.584     1.473     0.066
ClC1=C(Cl)[C@@]2(Cl)CC[C@]1(Cl)C(=O)C2=O
17    -1.596    -2.202     0.368
6    -0.662    -0.831    -0.043
6     0.669    -0.823    -0.043
17     1.637    -2.176     0.358
6     1.305     0.511    -0.420
17     3.071     0.514    -0.415
6     0.761     0.928    -1.813
6    -0.782     0.961    -1.832
6    -1.321     0.493    -0.425
17    -3.081     0.477    -0.402
6    -0.784     1.472     0.613
8    -1.426     2.193     1.328
6     0.763     1.477     0.622
8     1.397     2.169     1.380
Cc1oc2c(c1)c1ccccc1cc2
6    -4.261    -1.008     0.058
6    -2.820    -0.627     0.005
8    -2.565     0.713    -0.021
6    -1.192     0.844    -0.029
6    -0.577    -0.393    -0.009
6    -1.670    -1.355     0.021
6     0.858    -0.448    -0.021
6     1.606    -1.652    -0.064
6     2.980    -1.613    -0.021
6     3.668    -0.387     0.047
6     2.971     0.787     0.051
6     1.551     0.796     0.013
6     0.831     2.030     0.008
6    -0.530     2.077    -0.031
Cc1n[nH]c2c1cc1c(C)n[nH]c1n2
6    -3.268    -2.093     0.039
6    -2.586    -0.768    -0.005
7    -3.289     0.342    -0.023
7    -2.389     1.399    -0.042
6    -1.099     0.938    -0.010
6    -1.177    -0.480    -0.002
6    -0.000    -1.230     0.005
6     1.176    -0.480     0.042
6     2.580    -0.770    -0.006
6     3.267    -2.091    -0.044
7     3.289     0.337    -0.023
7     2.394     1.399     0.019
6     1.102     0.942     0.040
7    -0.001     1.696     0.017
Cc1cccc2c1c1ccccc1[nH]2
6     1.368     2.660     0.062
6     1.688     1.186     0.023
6     3.005     0.714    -0.052
6     3.297    -0.654    -0.075
6     2.281    -1.596    -0.003
6     0.971    -1.130     0.018
6     0.672     0.236     0.021
6    -0.792     0.350     0.016
6    -1.667     1.440    -0.001
6    -3.021     1.204    -0.045
6    -3.520    -0.092    -0.050
6    -2.687    -1.186     0.001
6    -1.319    -0.939     0.018
7    -0.237    -1.881     0.059
Cc1ccc2c(c1)c1ccccc1[nH]2
6     3.982     1.634    -0.044
6     2.851     0.638    -0.000
6     3.086    -0.758    -0.089
6     2.000    -1.633    -0.068
6     0.686    -1.173     0.044
6     0.476     0.207     0.077
6     1.544     1.090     0.057
6    -0.958     0.433     0.076
6    -1.699     1.606     0.031
6    -3.070     1.522    -0.044
6    -3.678     0.291    -0.089
6    -2.964    -0.899    -0.066
6    -1.586    -0.813     0.033
7    -0.574    -1.839     0.072
Cc1cc2c(o1)c1ccccc1cc2
6    -4.024     1.318    -0.071
6    -2.813     0.455    -0.011
6    -2.635    -0.888    -0.012
6    -1.211    -1.133     0.019
6    -0.638     0.116     0.037
8    -1.603     1.103     0.026
6     0.749     0.366     0.034
6     1.337     1.654     0.053
6     2.698     1.779     0.008
6     3.526     0.646    -0.051
6     2.976    -0.613    -0.059
6     1.571    -0.796    -0.004
6     0.977    -2.095     0.005
6    -0.378    -2.278     0.019
Cc1cc(O)c2c(c1)cc(c(c2)O)O
6     4.025    -1.646     0.022
6     2.731    -0.868     0.015
6     2.754     0.547     0.050
6     1.561     1.256     0.016
8     1.550     2.621     0.051
6     0.289     0.607    -0.045
6     0.282    -0.827    -0.069
6     1.518    -1.521    -0.033
6    -0.970    -1.566    -0.092
6    -2.139    -0.859     0.013
6    -2.154     0.566    -0.017
6    -0.979     1.322    -0.072
8    -3.388     1.104    -0.021
8    -3.356    -1.481     0.129
Cc1[nH]cc2-c3c(CCc12)cccc3
6    -3.960    -0.743     0.272
6    -2.687     0.007     0.067
7    -2.637     1.300    -0.295
6    -1.338     1.719    -0.325
6    -0.566     0.664    -0.033
6     0.928     0.486     0.010
6     1.347    -0.861    -0.226
6     0.335    -1.977    -0.429
6    -0.878    -1.790     0.447
6    -1.417    -0.427     0.168
6     2.703    -1.126    -0.217
6     3.613    -0.133    -0.001
6     3.181     1.194     0.327
6     1.813     1.470     0.285
C[n+]1ccn2c1ccc1c2nccc1
6    -3.933    -0.602    -0.034
7    -2.629     0.070     0.012
6    -2.493     1.440     0.029
6    -1.195     1.748     0.019
7    -0.509     0.545    -0.008
6    -1.400    -0.484    -0.006
6    -0.963    -1.846     0.015
6     0.386    -2.094     0.018
6     1.323    -0.992    -0.017
6     0.867     0.337    -0.026
7     1.617     1.438    -0.022
6     2.934     1.245     0.002
6     3.524    -0.015     0.019
6     2.724    -1.133     0.003
C[c-]1c2cccc[n+]2c2c1cccc2
6     0.021    -3.021    -0.003
6    -0.002    -1.523     0.068
6    -1.104    -0.716     0.028
6    -2.489    -0.939    -0.105
6    -3.366     0.099    -0.175
6    -2.912     1.405     0.021
6    -1.667     1.640     0.172
7    -0.696     0.650     0.057
6     0.707     0.680     0.054
6     1.134    -0.670     0.081
6     2.515    -0.948     0.025
6     3.404     0.091    -0.053
6     2.952     1.415    -0.110
6     1.616     1.729    -0.069
C[Si]1(C)[SiH2][Si](C)(C)[Si]([SiH2][Si]1(C)C)(C)C
6    -3.447    -1.947     0.144
14    -1.858    -1.022     0.578
6    -1.951    -0.577     2.415
14     0.008    -2.364     0.069
14     1.857    -1.040    -0.540
6     1.913    -0.748    -2.402
6     3.468    -1.940    -0.134
14     1.872     1.049     0.540
14    -0.023     2.365     0.028
14    -1.850     0.999    -0.611
6    -3.455     1.888    -0.144
6    -1.955     0.672    -2.469
6     1.936     0.777     2.406
6     3.478     1.907     0.038
C[O+]1[BH2-]c2c([BH2-]1)c(F)c(c(c2F)F)F
6    -4.521     0.010     0.005
8    -3.081    -0.008     0.006
5    -2.272     1.323    -0.036
6    -0.802     0.686    -0.007
6    -0.798    -0.724    -0.022
5    -2.284    -1.354     0.033
6     0.419    -1.362    -0.008
9     0.492    -2.727    -0.004
6     1.617    -0.674    -0.006
6     1.611     0.699    -0.005
6     0.403     1.352    -0.004
9     0.437     2.711     0.024
9     2.769     1.386    -0.010
9     2.799    -1.339     0.016
C[N+]1(C)Cc2c3c1cccc3ccc2
6     2.512    -0.551    -1.396
7     1.911    -0.505    -0.028
6     3.007    -0.301     0.989
6     1.063    -1.881     0.304
6    -0.347    -1.406     0.070
6    -0.377    -0.012     0.025
6     0.893     0.569     0.035
6     1.080     1.917     0.045
6    -0.102     2.709     0.039
6    -1.367     2.167    -0.003
6    -1.548     0.762    -0.017
6    -2.765     0.037    -0.049
6    -2.743    -1.337    -0.039
6    -1.536    -2.084     0.028
C[C@]12O[C@@]3(C)C[C@@](O2)(P[C@@](C1)(O3)C)C
6    -2.171    -0.883    -1.989
6    -1.107    -0.406    -1.025
8    -1.787     0.186     0.083
6    -0.883     0.604     1.108
6    -1.707     1.287     2.169
6    -0.140    -0.620     1.623
6     0.572    -1.322     0.469
8    -0.381    -1.563    -0.602
15     1.958    -0.177    -0.032
6     0.779     1.171    -0.579
6    -0.187     0.646    -1.630
8     0.036     1.581     0.602
6     1.534     2.397    -1.042
6     1.102    -2.689     0.869
C[C@H]1O[C@@]2(C)C[C@]3(O[C@@H]1[C@](O2)(C)O3)C
6    -2.143    -2.259    -0.137
6    -1.557    -0.942    -0.576
8    -1.726    -0.050     0.520
6    -0.809     1.036     0.615
6    -1.581     2.236     1.105
6     0.376     0.648     1.535
6     1.322    -0.316     0.803
8     0.608    -1.452     0.316
6    -0.043    -1.044    -0.885
6     0.570     0.371    -1.181
8    -0.296     1.369    -0.667
6     0.917     0.750    -2.587
8     1.748     0.338    -0.391
6     2.502    -0.755     1.603
C[C@H]1OCC2=C(C1)C(=O)[C@H]1[C@@H]([C@H]2O)O1
6     2.429    -0.952    -1.473
6     2.628    -0.289    -0.136
8     2.462     1.136    -0.280
6     1.328     1.734     0.389
6     0.121     0.866     0.285
6     0.313    -0.424     0.600
6     1.718    -0.841     0.950
6    -0.762    -1.411     0.500
8    -0.649    -2.548     0.917
6    -2.034    -0.989    -0.148
6    -2.193     0.417    -0.540
6    -1.166     1.434    -0.218
8    -1.796     2.308     0.718
8    -1.805    -0.555    -1.512
C[C@H]1Nc2ccccc2SC(C1)(C)C
6    -0.408    -3.162    -0.645
6    -0.904    -1.926     0.104
7     0.140    -1.440     1.047
6     1.123    -0.538     0.528
6     2.389    -0.987     0.182
6     3.301    -0.111    -0.416
6     2.930     1.204    -0.668
6     1.664     1.660    -0.308
6     0.749     0.794     0.282
16    -0.843     1.361     0.796
6    -1.958     0.437    -0.363
6    -1.317    -0.843    -0.891
6    -2.234     1.368    -1.547
6    -3.246     0.151     0.395
C[C@H]1CC[C@]2([C@H]([C@H]1C)CCC=C2C)C
6    -3.799     0.232    -0.624
6    -2.264     0.268    -0.718
6    -1.747     1.511    -0.017
6    -0.256     1.711    -0.243
6     0.557     0.516     0.296
6    -0.013    -0.782    -0.338
6    -1.552    -1.026    -0.202
6    -1.991    -1.381     1.232
6     0.864    -1.972     0.095
6     2.231    -1.828    -0.577
6     2.723    -0.428    -0.511
6     2.029     0.624    -0.144
6     2.665     1.986    -0.096
6     0.554     0.568     1.848
C[C@@]12O[C@]3(C)C[C@](O2)(P[C@](C1)(O3)C)C
6     1.615    -1.319    -2.216
6     0.850    -0.614    -1.122
8     1.790    -0.228    -0.116
6     1.140     0.370     1.012
6     2.226     0.819     1.957
6     0.207    -0.670     1.624
6    -0.800    -1.158     0.589
8    -0.073    -1.576    -0.599
15    -1.967     0.219     0.046
6    -0.551     1.350    -0.435
6     0.132     0.646    -1.607
8     0.438     1.549     0.611
6    -1.046     2.731    -0.832
6    -1.569    -2.379     1.051
C[C@@H]1Nc2ccccc2NC(C1)(C)C
6     2.306    -2.683     0.353
6     1.479    -1.402     0.549
7     0.287    -1.529    -0.293
6    -0.857    -0.730    -0.166
6    -2.084    -1.257    -0.527
6    -3.251    -0.540    -0.297
6    -3.232     0.702     0.295
6    -2.016     1.263     0.585
6    -0.805     0.596     0.338
7     0.385     1.225     0.655
6     1.595     1.110    -0.187
6     2.338    -0.201     0.115
6     2.504     2.279     0.192
6     1.241     1.217    -1.674
C[C@@H]1C[C@]2(C)C[C@@](C1)(C)C(=O)NC2=O
6    -0.216    -3.321    -1.116
6    -0.123    -1.795    -0.854
6     1.181    -1.502    -0.087
6     1.255    -0.140     0.646
6     2.535    -0.108     1.490
6     0.021     0.034     1.523
6    -1.246     0.004     0.680
6    -1.346    -1.365    -0.036
6    -2.484     0.188     1.562
6    -1.192     1.108    -0.364
8    -2.188     1.646    -0.808
7     0.080     1.502    -0.834
6     1.310     0.994    -0.364
8     2.348     1.470    -0.773
C[C@@H]1CC[C@@]2([C@@H]([C@@H]1C)CCCC2=C)C
6     3.846     0.148    -0.481
6     2.329     0.282    -0.656
6     1.831     1.456     0.205
6     0.351     1.740    -0.003
6    -0.535     0.549     0.336
6    -0.026    -0.691    -0.481
6     1.504    -1.026    -0.377
6     1.893    -1.615     0.975
6    -0.935    -1.903    -0.232
6    -2.403    -1.611    -0.567
6    -2.915    -0.371     0.151
6    -1.979     0.788    -0.090
6    -2.421     1.902    -0.659
6    -0.541     0.351     1.879
CN1c2ccccc2[C@]2([C@@H]1NCC2)C
6    -0.608     2.788     0.333
7    -0.384     1.364     0.536
6     0.773     0.716     0.131
6     2.017     1.270    -0.171
6     3.065     0.411    -0.410
6     2.913    -0.966    -0.350
6     1.660    -1.524    -0.088
6     0.589    -0.668     0.126
6    -0.860    -0.986     0.446
6    -1.489     0.437     0.604
7    -2.447     0.616    -0.523
6    -2.100    -0.364    -1.552
6    -1.647    -1.581    -0.770
6    -1.010    -1.842     1.687
CN1C[C@H]2C(=N1)c1ccccc1OC2
6    -3.953    -1.221    -0.361
7    -2.847    -0.532     0.273
6    -2.686     0.896    -0.078
6    -1.239     1.124     0.361
6    -0.696    -0.263     0.138
7    -1.609    -1.166     0.067
6     0.741    -0.452     0.021
6     1.376    -1.700    -0.056
6     2.748    -1.793    -0.077
6     3.516    -0.632    -0.026
6     2.916     0.609     0.012
6     1.531     0.701     0.018
8     0.993     1.966     0.060
6    -0.378     2.092    -0.429
CN1CCc2c(C1)cc1c(c2)OCO1
6    -4.233     0.971    -0.625
7    -3.233     0.308     0.195
6    -2.892    -1.011    -0.430
6    -1.825    -1.709     0.250
6    -0.586    -0.881     0.188
6    -0.727     0.499     0.207
6    -2.066     1.149     0.450
6     0.417     1.347     0.136
6     1.612     0.715     0.026
6     1.759    -0.653     0.017
6     0.672    -1.468     0.056
8     3.076    -0.985    -0.125
6     3.744     0.250    -0.229
8     2.851     1.309    -0.080
CN1CC[C@H]2[C@@H]1N(C)c1c2cccc1
6    -3.247    -0.847    -0.599
7    -2.467     0.241    -0.029
6    -1.955     1.186    -0.997
6    -1.136     2.115    -0.129
6    -0.459     1.143     0.887
6    -1.322    -0.159     0.772
7    -0.445    -1.161     0.156
6    -0.630    -2.570     0.469
6     0.833    -0.645    -0.003
6     0.899     0.691     0.374
6     2.094     1.368     0.286
6     3.219     0.708    -0.180
6     3.149    -0.608    -0.553
6     1.952    -1.309    -0.477
CN1CC[C@@H]2[C@H]1c1ccccc1OC2
6     1.478     2.369     0.745
7     1.627     0.945     0.540
6     3.018     0.581     0.286
6     2.991    -0.670    -0.598
6     1.463    -0.976    -0.755
6     0.858     0.420    -0.593
6    -0.619     0.359    -0.328
6    -1.452     1.439    -0.574
6    -2.817     1.365    -0.327
6    -3.353     0.189     0.154
6    -2.560    -0.898     0.381
6    -1.193    -0.819     0.146
8    -0.489    -1.959     0.346
6     0.939    -1.854     0.372
CN1C=C([O-])c2c(S1(=O)=O)cc(s2)Cl
6    -2.767     0.047    -1.924
7    -2.534    -0.119    -0.480
6    -2.257    -1.482    -0.052
6    -0.939    -1.905     0.118
8    -0.562    -3.108     0.369
6     0.100    -0.871     0.041
6    -0.057     0.495     0.110
16    -1.706     1.064     0.275
8    -1.868     2.275    -0.459
8    -2.066     1.040     1.658
6     1.133     1.242     0.053
6     2.193     0.398    -0.039
16     1.776    -1.267    -0.075
17     3.846     0.840    -0.125
CC1c2ccccc2-c2c1cccc2
6     0.000    -2.660    -0.825
6    -0.018    -1.654     0.353
6     1.187    -0.695     0.247
6     2.552    -0.970     0.260
6     3.432     0.107     0.053
6     3.000     1.413    -0.160
6     1.631     1.665    -0.168
6     0.740     0.614     0.031
6    -0.730     0.632     0.011
6    -1.185    -0.675     0.186
6    -2.546    -0.949     0.205
6    -3.440     0.099     0.061
6    -2.994     1.398    -0.106
6    -1.631     1.677    -0.148
CC1=CCC2=C(N1)CCC(C2=O)(C)C
6    -4.224    -0.586     0.484
6    -2.885    -0.022     0.094
6    -2.519     1.287     0.044
6    -1.124     1.692    -0.426
6    -0.151     0.535    -0.261
6    -0.606    -0.748    -0.235
7    -1.949    -1.000    -0.205
6     0.290    -1.946    -0.139
6     1.702    -1.609    -0.579
6     2.257    -0.343     0.082
6     1.254     0.818    -0.017
8     1.646     1.972     0.172
6     3.567     0.040    -0.611
6     2.518    -0.579     1.574
CC1=CCC2=C(N1)CC(CC2=O)(C)C
6     3.951     1.343    -0.331
6     2.770     0.468    -0.018
6     2.737    -0.882     0.104
6     1.441    -1.613     0.439
6     0.243    -0.753     0.075
6     0.353     0.591     0.011
7     1.589     1.191     0.093
6    -0.803     1.517    -0.213
6    -2.169     0.869     0.029
6    -2.165    -0.515    -0.633
6    -1.014    -1.398    -0.223
8    -1.128    -2.621    -0.215
6    -2.433     0.734     1.534
6    -3.260     1.742    -0.598
CC1=CC(=[N+]2[Si-](O1)(C)(C)OC(=O)C2)C
6    -3.959     0.355    -0.014
6    -2.514    -0.022    -0.058
6    -2.079    -1.296     0.192
6    -0.745    -1.686     0.015
7     0.224    -0.801    -0.220
14     0.079     1.017     0.033
8    -1.688     0.928    -0.400
6    -0.289     1.598     1.755
6     0.309     2.271    -1.330
8     1.860     0.919     0.364
6     2.522    -0.127    -0.056
8     3.702    -0.418     0.048
6     1.600    -1.285    -0.426
6    -0.453    -3.157     0.085
CC1(C)[N+](=O)C(c2c1cccc2)(C)C
6    -1.031     2.060     1.266
6    -0.717     1.260     0.005
6    -0.995     2.077    -1.253
7    -1.519     0.016    -0.014
8    -2.791     0.033    -0.020
6    -0.751    -1.253    -0.002
6     0.658    -0.714     0.036
6     0.672     0.678     0.022
6     1.859     1.383    -0.004
6     3.075     0.684    -0.020
6     3.045    -0.718    -0.003
6     1.850    -1.421     0.034
6    -1.130    -2.055     1.239
6    -1.046    -2.044    -1.277
CC1(C)CCC(c2c1nncn2)(C)C
6    -1.504     1.867     1.381
6    -0.988     1.487    -0.019
6    -2.052     1.867    -1.058
6     0.332     2.213    -0.345
6     1.513     1.633     0.411
6     1.807     0.172     0.016
6     0.509    -0.624    -0.033
6    -0.764    -0.014    -0.027
7    -1.867    -0.760     0.017
7    -1.764    -2.090     0.055
6    -0.543    -2.619    -0.021
7     0.613    -1.943    -0.069
6     2.468     0.064    -1.366
6     2.741    -0.455     1.061
CC1(C)CCC(c2c1cccc2)(C)C
6     0.628     2.444    -1.300
6     0.286     1.730    -0.006
6     0.813     2.498     1.221
6    -1.218     1.879     0.169
6    -2.104     0.695    -0.128
6    -1.625    -0.749     0.045
6    -0.061    -0.833     0.082
6     0.755     0.316    -0.017
6     2.099     0.120    -0.048
6     2.637    -1.103    -0.047
6     1.824    -2.264     0.027
6     0.461    -2.091     0.073
6    -2.182    -1.360    -1.258
6    -2.314    -1.282     1.189
CC#Cc1cc(F)c(cc1F)C#CC
6     5.483     0.575    -0.076
6     4.022     0.333     0.039
6     2.844     0.160     0.055
6     1.408     0.067     0.044
6     0.636     1.235     0.034
6    -0.745     1.160    -0.008
9    -1.421     2.211    -0.004
6    -1.409    -0.067    -0.044
6    -0.636    -1.235    -0.034
6     0.745    -1.160     0.008
9     1.420    -2.211     0.004
6    -2.844    -0.160    -0.055
6    -4.022    -0.333    -0.039
6    -5.483    -0.575     0.075
C=c1sc2n(c1=O)c1c(n2)cccc1
6    -3.727    -0.956    -0.019
6    -2.542    -0.343     0.012
16    -2.191     1.395     0.009
6    -0.481     1.069     0.006
7    -0.209    -0.295     0.006
6    -1.293    -1.159    -0.000
8    -1.211    -2.369    -0.014
6     1.183    -0.414    -0.001
6     1.639     0.915    -0.015
7     0.557     1.831    -0.008
6     3.002     1.174    -0.015
6     3.859     0.086    -0.007
6     3.387    -1.229     0.017
6     2.029    -1.503     0.019
C=C1c2ccccc2-c2c1cccc2
6    -0.050     2.969    -0.023
6    -0.013     1.614    -0.026
6     1.187     0.713    -0.057
6     2.563     0.949     0.074
6     3.448    -0.131     0.095
6     2.993    -1.439     0.012
6     1.637    -1.697    -0.061
6     0.739    -0.625    -0.081
6    -0.726    -0.636    -0.043
6    -1.195     0.693     0.005
6    -2.568     0.928     0.004
6    -3.446    -0.159     0.049
6    -2.963    -1.463     0.065
6    -1.607    -1.716    -0.013
C=C1CCc2c(O1)[nH]c1c2cccc1
6     4.276     0.430    -0.197
6     3.036     0.011     0.043
6     2.579    -1.353     0.460
6     1.245    -1.796    -0.182
6     0.312    -0.624    -0.091
6     0.788     0.625    -0.018
8     2.088     1.022    -0.020
7    -0.236     1.584     0.038
6    -1.453     0.854     0.004
6    -1.128    -0.517    -0.072
6    -2.158    -1.462    -0.089
6    -3.469    -1.018    -0.008
6    -3.766     0.341     0.063
6    -2.767     1.301     0.070
C=C1CC[C@@H]2[C@](C1)(C)CCCC2(C)C
6    -3.638    -0.033     0.567
6    -2.596     0.115    -0.222
6    -2.053     1.477    -0.557
6    -0.674     1.619     0.075
6     0.271     0.489    -0.354
6    -0.326    -0.923    -0.037
6    -1.720    -0.996    -0.756
6    -0.543    -1.184     1.459
6     0.637    -1.975    -0.608
6     2.063    -1.798    -0.129
6     2.602    -0.422    -0.473
6     1.745     0.731     0.065
6     1.971     0.885     1.573
6     2.262     2.016    -0.602
C1[C@@H]2C[C@@H]3[C@@H]4[C@H]1[C@@H]1[C@H](C2)[C@H]3C[C@@H](C1)C4
6    -1.851     1.379     0.039
6    -2.297    -0.079    -0.019
6    -1.777    -0.792     1.223
6    -0.242    -0.728     1.210
6     0.257     0.737     1.256
6    -0.311     1.560     0.064
6     0.247     0.820    -1.196
6    -0.244    -0.651    -1.241
6    -1.771    -0.732    -1.264
6     0.273    -1.423    -0.042
6     1.803    -1.456    -0.062
6     2.315    -0.028    -0.011
6     1.791     0.762    -1.215
6     1.806     0.631     1.257
C1NC[C@H]2C(=Cc3c2cccc3)C=C1
6     3.435    -0.769    -0.049
7     2.339    -1.146    -0.963
6     1.051    -1.558    -0.386
6     0.464    -0.451     0.575
6     0.911     0.935     0.177
6    -0.123     1.651    -0.320
6    -1.365     0.852    -0.201
6    -1.049    -0.369     0.408
6    -2.028    -1.302     0.667
6    -3.346    -1.005     0.298
6    -3.646     0.174    -0.334
6    -2.670     1.125    -0.585
6     2.271     1.403     0.441
6     3.367     0.650     0.433
C1Cc2nc[nH]c2[C@H]2[C@@H]1C(=O)NC2=O
6    -0.417     2.002     0.928
6     0.555     2.097    -0.262
6     1.443     0.899    -0.208
7     2.737     0.829    -0.674
6     3.151    -0.382    -0.360
7     2.199    -1.109     0.260
6     1.087    -0.286     0.372
6    -0.246    -0.619     0.951
6    -1.122     0.654     0.976
6    -2.081     0.470    -0.176
8    -2.794     1.306    -0.665
7    -2.009    -0.858    -0.614
6    -1.011    -1.579     0.035
8    -0.789    -2.754    -0.127
C1Cc2nc[nH]c2[C@@H]2[C@H]1C(=O)NC2=O
6     0.233    -1.972    -1.053
6    -0.784    -2.063     0.078
6    -1.525    -0.775     0.168
7    -2.828    -0.691     0.606
6    -3.154     0.572     0.411
7    -2.152     1.316    -0.117
6    -1.072     0.430    -0.268
6     0.290     0.650    -0.886
6     1.050    -0.697    -0.960
6     1.976    -0.656     0.237
8     2.531    -1.589     0.767
7     2.126     0.670     0.618
6     1.240     1.511    -0.059
8     1.278     2.709     0.015
C1Cc2c([C@@H]3[C@H]1C(=O)NC3=O)nc[nH]2
6     0.541    -2.006    -0.846
6    -0.424    -2.128     0.339
6    -1.393    -0.999     0.246
6    -1.140     0.188    -0.370
6     0.190     0.575    -0.945
6     1.169    -0.625    -0.966
6     2.143    -0.344     0.154
8     3.006    -1.076     0.571
7     1.907     0.938     0.635
6     0.860     1.583    -0.033
8     0.555     2.736     0.148
7    -2.237     1.019    -0.336
6    -3.144     0.327     0.312
7    -2.710    -0.914     0.688
C1C[NH2+]CC[NH2+]CCC[NH2+]CC[NH2+]C1
6     0.004     2.059    -0.333
6    -1.260     2.299     0.460
7    -2.512     1.882    -0.280
6    -2.575     0.427    -0.630
6    -2.575    -0.427     0.630
7    -2.511    -1.882     0.280
6    -1.259    -2.300    -0.460
6     0.004    -2.059     0.333
6     1.232    -2.285    -0.523
7     2.497    -1.892     0.184
6     2.616    -0.460     0.603
6     2.616     0.461    -0.603
7     2.497     1.892    -0.184
6     1.231     2.285     0.523
C1CSC2=C(S1)S/C(=C/1\SC=CS1)/S2
6     4.438     0.670     0.268
6     4.285    -0.657    -0.479
16     3.023    -1.694     0.346
6     1.635    -0.681     0.062
6     1.638     0.661    -0.006
16     2.976     1.735     0.271
16     0.126     1.437    -0.440
6    -0.830    -0.036    -0.257
6    -2.149     0.004    -0.078
16    -3.069     1.485     0.029
6    -4.583     0.713     0.440
6    -4.607    -0.642     0.416
16    -3.119    -1.470     0.014
16     0.129    -1.504    -0.357
C1COC2=C(O1)S/C(=C/1\SC=CS1)/S2
6    -4.325     0.657    -0.310
6    -4.118    -0.663    -0.959
8    -3.123    -1.449    -0.283
6    -2.044    -0.661     0.043
6    -2.039     0.661     0.030
8    -3.107     1.453    -0.301
16    -0.566     1.484     0.517
6     0.364    -0.012     0.439
6     1.685    -0.007     0.249
16     2.622     1.477     0.026
6     3.869     0.682    -0.929
6     3.881    -0.664    -0.913
16     2.655    -1.463     0.066
16    -0.581    -1.496     0.562
C1CNCC[NH2+]CCCNCC[NH2+]C1
6     0.236     2.314    -0.526
6     1.542     2.427     0.249
7     2.124     1.129     0.620
6     2.817     0.557    -0.538
6     3.220    -0.896    -0.318
7     2.166    -1.669     0.415
6     0.877    -1.768    -0.350
6    -0.236    -2.314     0.526
6    -1.542    -2.427    -0.249
7    -2.124    -1.129    -0.620
6    -2.817    -0.557     0.538
6    -3.220     0.896     0.318
7    -2.166     1.669    -0.415
6    -0.877     1.768     0.350
C1CNCCNCCCNCCNC1
6    -2.895     1.035    -0.633
6    -2.686    -0.451    -0.392
7    -1.959    -0.809     0.837
6    -1.600    -2.237     0.811
6    -0.495    -2.574    -0.151
7     0.745    -1.910     0.221
6     1.726    -1.905    -0.855
6     2.935    -1.050    -0.530
6     2.647     0.449    -0.463
7     1.902     0.802     0.747
6     1.600     2.229     0.853
6     0.485     2.650    -0.068
7    -0.756     1.936     0.213
6    -1.637     1.833    -0.925
C1CCc2c(C1)nc1c(c2)cccc1
6    -3.676     0.734     0.185
6    -3.625    -0.630    -0.471
6    -2.531    -1.500     0.136
6    -1.183    -0.786     0.080
6    -1.128     0.636     0.061
6    -2.385     1.477    -0.037
7    -0.006     1.326     0.063
6     1.179     0.644     0.042
6     1.244    -0.766     0.067
6     0.011    -1.456     0.078
6     2.505    -1.388     0.016
6     3.642    -0.642    -0.078
6     3.576     0.751    -0.114
6     2.379     1.380    -0.038
C1CCc2c(C1)cc1c(c2)cccc1
6    -3.674     0.632     0.356
6    -3.666    -0.719    -0.136
6    -2.468    -1.471     0.044
6    -1.165    -0.705    -0.034
6    -1.202     0.720    -0.093
6    -2.512     1.448    -0.094
6    -0.017     1.467    -0.107
6     1.203     0.724    -0.046
6     1.223    -0.678    -0.020
6     0.025    -1.360    -0.047
6     2.492    -1.411     0.007
6     3.661    -0.702     0.064
6     3.638     0.662     0.081
6     2.464     1.392     0.026
C1CCc2c(C1)[nH+]c1c(c2)cccc1
6    -3.659     0.719     0.310
6    -3.680    -0.595    -0.450
6    -2.530    -1.483     0.010
6    -1.211    -0.758     0.054
6    -1.173     0.626    -0.001
6    -2.401     1.486    -0.057
7     0.004     1.276     0.019
6     1.212     0.633     0.028
6     1.252    -0.778     0.088
6    -0.002    -1.483     0.207
6     2.524    -1.392    -0.017
6     3.669    -0.637    -0.091
6     3.605     0.768    -0.068
6     2.391     1.404    -0.035
C1CC[C@H]2[C@@H](O1)c1ccccc1NC2
6    -1.918     1.676     0.572
6    -2.740     0.541     1.148
6    -1.970    -0.774     1.025
6    -1.596    -1.003    -0.439
6    -0.846     0.212    -1.002
8    -1.571     1.434    -0.797
6     0.571     0.284    -0.447
6     1.255     1.490    -0.410
6     2.543     1.583     0.101
6     3.189     0.432     0.546
6     2.516    -0.781     0.492
6     1.201    -0.880     0.026
7     0.512    -2.098     0.110
6    -0.710    -2.245    -0.680
C1CCC2=C(C1)S/C(=C/1\SC=CS1)/S2
6     4.691     0.654     0.067
6     4.574    -0.696    -0.623
6     3.419    -1.506    -0.069
6     2.196    -0.656     0.037
6     2.202     0.668    -0.001
6     3.447     1.495    -0.126
16     0.646     1.487     0.124
6    -0.300     0.014     0.130
6    -1.648     0.010     0.097
16    -2.620     1.466     0.109
6    -4.061     0.661    -0.504
6    -4.040    -0.690    -0.530
16    -2.594    -1.472     0.103
16     0.642    -1.463     0.234
C1=Cc2c(OC1)ccc1c2cccc1
6    -2.742    -1.610    -0.039
6    -1.426    -1.645     0.139
6    -0.641    -0.421     0.034
6    -1.341     0.769     0.061
8    -2.706     0.798     0.212
6    -3.439    -0.307    -0.384
6    -0.686     2.008     0.039
6     0.673     2.055    -0.022
6     1.449     0.870    -0.047
6     0.784    -0.395    -0.006
6     1.579    -1.558     0.045
6     2.942    -1.487     0.041
6     3.593    -0.242    -0.047
6     2.860     0.900    -0.095
C1=COc2c(C1)c1ccccc1cc2
6     2.847    -1.527     0.039
6     3.396    -0.335     0.059
8     2.701     0.847    -0.010
6     1.319     0.758    -0.017
6     0.647    -0.428    -0.023
6     1.372    -1.741    -0.056
6    -0.782    -0.378    -0.005
6    -1.565    -1.553    -0.012
6    -2.930    -1.479    -0.005
6    -3.580    -0.253     0.019
6    -2.861     0.889     0.033
6    -1.445     0.866     0.015
6    -0.683     2.053    -0.007
6     0.668     2.000    -0.027
C1=CO[B-]2(O[CH+]1)Oc1c(O2)cccc1
6    -3.578    -0.174     0.391
6    -3.181    -0.071    -0.913
8    -1.911     0.167    -1.200
5    -0.876     0.094    -0.173
8    -1.405     0.044     1.152
6    -2.668    -0.108     1.456
8     0.057     1.223    -0.296
6     1.269     0.757    -0.116
6     1.270    -0.629    -0.190
8    -0.015    -1.097    -0.391
6     2.370    -1.434    -0.051
6     3.587    -0.787     0.177
6     3.617     0.585     0.253
6     2.466     1.327     0.129
C1=CCc2c(C1)cc1c(c2)CC=CC1
6     3.657     0.660     0.240
6     3.668    -0.651     0.219
6     2.524    -1.464    -0.300
6     1.218    -0.701    -0.132
6     1.203     0.692    -0.177
6     2.495     1.486    -0.220
6    -0.012     1.364    -0.072
6    -1.218     0.701     0.132
6    -1.203    -0.692     0.177
6     0.012    -1.364     0.072
6    -2.495    -1.486     0.220
6    -3.658    -0.660    -0.240
6    -3.668     0.651    -0.219
6    -2.524     1.464     0.300
C/C=C/1\C(=O)Oc2c(C1=O)cccc2
6     4.043     0.196     0.008
6     2.783     0.999    -0.017
6     1.468     0.416     0.009
6     1.345    -1.026    -0.004
8     2.230    -1.850     0.007
8     0.071    -1.580    -0.003
6    -1.066    -0.810    -0.005
6    -1.012     0.573    -0.005
6     0.296     1.251    -0.000
8     0.330     2.504     0.001
6    -2.216     1.286     0.002
6    -3.425     0.621     0.007
6    -3.447    -0.770     0.002
6    -2.275    -1.499    -0.005
Brc1ccc2c(c1)ccc1c2cco1
35     3.500    -0.020     0.011
6     1.602     0.146    -0.005
6     1.062     1.436    -0.040
6    -0.304     1.594    -0.055
6    -1.167     0.478    -0.022
6    -0.594    -0.834    -0.007
6     0.822    -0.964     0.004
6    -1.430    -1.991     0.007
6    -2.786    -1.898    -0.012
6    -3.322    -0.598    -0.025
6    -2.590     0.556    -0.019
6    -3.564     1.626     0.052
6    -4.794     1.033     0.054
8    -4.672    -0.338    -0.005
Brc1ccc2c(c1)c1ccccc1[nH]2
35     3.279    -0.511    -0.005
6     1.546     0.296    -0.002
6     1.463     1.693     0.010
6     0.206     2.289     0.020
6    -0.910     1.504     0.028
6    -0.818     0.091     0.013
6     0.446    -0.515    -0.009
6    -2.147    -0.464    -0.013
6    -2.643    -1.767     0.034
6    -3.986    -1.985     0.036
6    -4.859    -0.929    -0.023
6    -4.402     0.414    -0.036
6    -3.036     0.634    -0.028
7    -2.295     1.837     0.004
Brc1ccc2c(c1)c1CCOc1cc2
35    -3.216    -0.495     0.002
6    -1.495     0.308     0.007
6    -1.424     1.721     0.040
6    -0.201     2.310     0.030
6     0.987     1.554    -0.000
6     0.883     0.138    -0.021
6    -0.389    -0.482    -0.024
6     2.086    -0.603    -0.031
6     2.327    -2.086    -0.134
6     3.850    -2.102     0.186
8     4.362    -0.826    -0.008
6     3.275     0.055    -0.021
6     3.418     1.424    -0.019
6     2.268     2.157    -0.013
Brc1ccc2-c3c(Cc2c1)cccc3
35     3.513    -0.087    -0.004
6     1.629     0.143     0.003
6     1.115     1.438     0.032
6    -0.260     1.635     0.031
6    -1.090     0.523     0.001
6    -2.556     0.426    -0.009
6    -2.917    -0.931     0.002
6    -1.679    -1.799     0.004
6    -0.567    -0.779    -0.008
6     0.811    -0.981    -0.011
6    -4.258    -1.293     0.025
6    -5.237    -0.294     0.011
6    -4.850     1.058    -0.026
6    -3.515     1.429    -0.029
c1cnc2-c3c(Cc2c1)cccn3
6    -3.368    -0.082     0.002
6    -2.834     1.175    -0.024
7    -1.515     1.435    -0.023
6    -0.730     0.354     0.003
6     0.730     0.354    -0.003
6     1.173    -0.959    -0.022
6    -0.000    -1.955    -0.000
6    -1.173    -0.959     0.022
6    -2.537    -1.183     0.030
6     2.537    -1.183    -0.030
6     3.368    -0.082    -0.002
6     2.834     1.175     0.024
7     1.515     1.435     0.023
c1cn[n+]2c(c1)[n-]c1c2cccc1
6    -3.282    -0.154    -0.009
6    -2.776     1.180     0.026
7    -1.502     1.480     0.016
7    -0.684     0.416     0.001
6    -1.043    -0.942    -0.001
6    -2.439    -1.218    -0.033
7     0.002    -1.732     0.008
6     1.098    -0.882     0.008
6     0.696     0.462    -0.008
6     1.579     1.527    -0.023
6     2.898     1.172    -0.016
6     3.358    -0.148     0.009
6     2.459    -1.186     0.016
c1ccc2c(c1)sc1c2cccc1
6    -3.498     0.150     0.102
6    -3.021     1.475     0.068
6    -1.651     1.740    -0.040
6    -0.735     0.667    -0.073
6    -1.239    -0.640    -0.063
6    -2.603    -0.921    -0.010
16     0.009    -1.862    -0.016
6     1.244    -0.635     0.002
6     0.728     0.672    -0.045
6     1.653     1.727    -0.041
6     3.003     1.465     0.013
6     3.480     0.165     0.067
6     2.614    -0.892     0.062
c1ccc2c(c1)oc1c2cccc1
6     3.374     0.223    -0.015
6     3.062    -1.142     0.044
6     1.726    -1.553     0.036
6     0.725    -0.572    -0.001
6     1.097     0.770    -0.013
6     2.410     1.206    -0.047
8    -0.000     1.608    -0.002
6    -1.100     0.770     0.011
6    -0.727    -0.575    -0.008
6    -1.723    -1.547    -0.038
6    -3.055    -1.145    -0.038
6    -3.380     0.220     0.024
6    -2.408     1.204     0.048
c1ccc2c(c1)nc1c(c2)cco1
6     3.337    -0.789     0.004
6     3.418     0.622     0.039
6     2.279     1.382     0.016
6     0.996     0.781    -0.006
6     0.905    -0.640    -0.009
6     2.097    -1.405    -0.034
7    -0.287    -1.321    -0.006
6    -1.323    -0.537     0.001
6    -1.416     0.881    -0.012
6    -0.204     1.557    -0.035
6    -2.843     1.164    -0.003
6    -3.470    -0.021     0.017
8    -2.584    -1.091     0.021
c1ccc2c(c1)ccc1c2cco1
6     3.357     0.071    -0.043
6     2.830     1.360     0.003
6     1.473     1.562     0.049
6     0.593     0.461     0.038
6     1.136    -0.863     0.009
6     2.538    -1.011    -0.039
6     0.280    -2.000    -0.000
6    -1.071    -1.884     0.015
6    -1.584    -0.585     0.024
6    -0.834     0.570     0.025
6    -1.794     1.651    -0.031
6    -3.028     1.068    -0.046
8    -2.925    -0.302    -0.003
c1ccc2c(c1)cc[n+]1c2cc[n-]1
6     3.330    -0.069    -0.005
6     2.790    -1.341    -0.070
6     1.437    -1.535    -0.050
6     0.580    -0.429     0.019
6     1.118     0.866     0.060
6     2.509     1.022     0.060
6     0.216     1.980     0.023
6    -1.118     1.853    -0.060
7    -1.632     0.552    -0.049
6    -0.840    -0.576     0.018
6    -1.708    -1.634     0.073
6    -2.966    -1.073     0.035
7    -2.955     0.253    -0.039
c1ccc2c(c1)cc[n+]1c2cc[cH-]1
6    -3.306    -0.125    -0.028
6    -2.743    -1.388     0.012
6    -1.369    -1.544     0.019
6    -0.535    -0.416     0.019
6    -1.108     0.866    -0.009
6    -2.502     0.982    -0.040
6    -0.233     2.014     0.035
6     1.096     1.874     0.027
7     1.671     0.626    -0.007
6     0.901    -0.533     0.025
6     1.766    -1.610     0.007
6     3.064    -1.112    -0.016
6     3.021     0.263    -0.042
c1ccc2c(c1)cc1c(c2)cco1
6     3.393    -0.719     0.037
6     3.399     0.686     0.041
6     2.238     1.386     0.006
6     0.982     0.726    -0.025
6     0.973    -0.712    -0.030
6     2.216    -1.396    -0.002
6    -0.254    -1.403    -0.036
6    -1.407    -0.675    -0.025
6    -1.406     0.744    -0.022
6    -0.235     1.438    -0.041
6    -2.759     1.259     0.015
6    -3.504     0.018     0.055
8    -2.729    -1.016     0.020
c1ccc2c(c1)c1n[n-]c[n+]1nc2
6    -2.805    -1.376    -0.035
6    -3.339    -0.095    -0.001
6    -2.521     1.011     0.032
6    -1.130     0.841     0.025
6    -0.602    -0.461     0.003
6    -1.442    -1.564    -0.027
6     0.830    -0.538     0.008
7     1.660    -1.559     0.042
7     2.939    -1.033     0.016
6     2.856     0.272    -0.034
7     1.541     0.630    -0.026
7     1.053     1.915    -0.020
6    -0.236     1.967     0.017
c1ccc2c(c1)c1n[n-]c[n+]1cc2
6     2.730    -1.425    -0.022
6     3.326    -0.175    -0.053
6     2.564     0.951    -0.042
6     1.167     0.870     0.010
6     0.569    -0.393     0.052
6     1.367    -1.545     0.026
6    -0.869    -0.439     0.053
7    -1.645    -1.503     0.051
7    -2.937    -1.041    -0.044
6    -2.932     0.260    -0.090
7    -1.622     0.716    -0.014
6    -1.018     1.996     0.039
6     0.330     2.033     0.034
c1ccc2c(c1)c1c[cH-]c[n+]1cc2
6    -2.782    -1.380     0.033
6    -3.335    -0.093    -0.009
6    -2.503     1.004    -0.028
6    -1.102     0.851    -0.021
6    -0.539    -0.454    -0.008
6    -1.412    -1.561     0.033
6     0.904    -0.585    -0.008
6     1.852    -1.633    -0.041
6     3.151    -1.031    -0.014
6     3.000     0.325     0.025
7     1.645     0.592     0.019
6     1.092     1.861     0.024
6    -0.244     2.005    -0.007
c1ccc2c(c1)c1[nH]cnc1cn2
6     2.796     1.401     0.017
6     3.320     0.111     0.050
6     2.486    -0.973     0.035
6     1.089    -0.822    -0.002
6     0.555     0.500    -0.036
6     1.442     1.590    -0.034
6    -0.870     0.530    -0.039
7    -1.777     1.576    -0.035
6    -3.012     1.000     0.039
7    -2.992    -0.305     0.070
6    -1.642    -0.620     0.005
6    -0.991    -1.901    -0.045
7     0.333    -1.971    -0.027
c1ccc2c(c1)c1[nH]ccc1cc2
6    -2.697     1.424    -0.051
6    -3.287     0.162    -0.024
6    -2.523    -0.961     0.029
6    -1.114    -0.882     0.035
6    -0.521     0.408     0.031
6    -1.339     1.539    -0.009
6     0.901     0.447     0.031
7     1.729     1.536     0.030
6     3.037     1.097    -0.001
6     3.066    -0.297    -0.044
6     1.694    -0.702    -0.005
6     1.059    -1.976    -0.037
6    -0.293    -2.050     0.010
c1ccc2c(c1)[pH]c1c2cccc1
6    -3.474    -0.264     0.022
6    -2.921    -1.512     0.038
6    -1.576    -1.705    -0.018
6    -0.736    -0.585    -0.043
6    -1.277     0.689    -0.055
6    -2.669     0.836     0.001
15     0.004     1.975     0.048
6     1.264     0.680    -0.081
6     0.728    -0.598    -0.055
6     1.562    -1.715     0.019
6     2.945    -1.514     0.058
6     3.492    -0.264     0.043
6     2.653     0.858    -0.055
c1ccc2c(c1)[nH]c1c2nccc1
6    -3.404    -0.180     0.077
6    -3.017     1.147    -0.068
6    -1.689     1.511    -0.110
6    -0.724     0.504    -0.039
6    -1.129    -0.845     0.010
6    -2.480    -1.196     0.107
7    -0.021    -1.674    -0.011
6     1.102    -0.885    -0.040
6     0.724     0.467    -0.023
7     1.616     1.467     0.087
6     2.924     1.138     0.106
6     3.388    -0.198    -0.035
6     2.443    -1.221    -0.074
c1ccc2c(c1)[nH]c1c2ccnc1
6     3.444     0.218     0.031
6     3.085    -1.136    -0.013
6     1.760    -1.522    -0.038
6     0.775    -0.528    -0.015
6     1.161     0.831    -0.002
6     2.500     1.222     0.030
7     0.024     1.626    -0.008
6    -1.075     0.826    -0.009
6    -0.671    -0.533    -0.005
6    -1.650    -1.516     0.026
6    -2.980    -1.106     0.032
7    -3.370     0.177    -0.003
6    -2.447     1.141    -0.022
c1ccc2c(c1)[nH]c1c2cccn1
6     3.425     0.292     0.000
6     3.118    -1.073     0.001
6     1.810    -1.522     0.001
6     0.767    -0.577     0.002
6     1.110     0.794     0.003
6     2.423     1.249    -0.001
7    -0.036     1.567     0.006
6    -1.114     0.738    -0.005
6    -0.684    -0.628    -0.009
6    -1.707    -1.584    -0.005
6    -3.032    -1.128     0.008
6    -3.311     0.230     0.007
7    -2.369     1.185    -0.006
c1ccc2c(c1)[nH]c1c2cccc1
6    -3.393     0.154    -0.025
6    -3.010    -1.165     0.000
6    -1.671    -1.509     0.040
6    -0.724    -0.486     0.016
6    -1.138     0.859     0.002
6    -2.477     1.185    -0.021
7     0.006     1.673    -0.002
6     1.134     0.841     0.006
6     0.718    -0.495     0.009
6     1.671    -1.505    -0.018
6     3.001    -1.168    -0.037
6     3.397     0.155     0.005
6     2.484     1.185     0.023
c1ccc2c(c1)[n+]1[cH-]ccc1cn2
6    -2.616    -1.454     0.024
6    -3.217    -0.207     0.030
6    -2.445     0.927     0.006
6    -1.061     0.829    -0.027
6    -0.474    -0.436    -0.023
6    -1.259    -1.576    -0.005
7     0.907    -0.487    -0.026
6     1.717    -1.567    -0.027
6     3.006    -1.131     0.011
6     2.990     0.266     0.045
6     1.673     0.668     0.007
6     0.990     1.918     0.018
7    -0.310     1.997    -0.024
c1ccc2c(c1)[n+]1[cH-]ccc1cc2
6    -2.663     1.416     0.016
6    -3.266     0.175    -0.053
6    -2.487    -0.967    -0.054
6    -1.089    -0.893     0.005
6    -0.509     0.389     0.040
6    -1.302     1.529     0.055
7     0.891     0.466     0.030
6     1.685     1.593    -0.020
6     2.992     1.180    -0.055
6     3.015    -0.225    -0.026
6     1.708    -0.667     0.021
6     1.121    -1.994     0.035
6    -0.244    -2.079     0.002
c1ccc2c(c1)[cH-]c1c2cccc1
6    -3.439     0.098    -0.016
6    -2.970    -1.206    -0.004
6    -1.618    -1.478     0.001
6    -0.727    -0.419     0.009
6    -1.195     0.910     0.001
6    -2.559     1.178    -0.011
6    -0.021     1.784     0.019
6     1.191     0.927     0.017
6     0.734    -0.405     0.017
6     1.627    -1.466     0.009
6     2.981    -1.204    -0.002
6     3.438     0.107    -0.026
6     2.556     1.173    -0.014
c1ccc2c(c1)[C@@H]1ON=C[C@H](C2)O1
6    -2.801    -1.089     0.078
6    -3.120     0.220     0.439
6    -2.134     1.212     0.354
6    -0.848     0.897    -0.069
6    -0.538    -0.414    -0.445
6    -1.519    -1.392    -0.368
6     0.863    -0.759    -0.934
8     1.551    -1.522     0.126
7     1.903    -0.788     1.241
6     1.852     0.482     1.124
6     1.574     1.302    -0.103
6     0.207     1.971    -0.088
8     1.636     0.388    -1.203
c1ccc2c(-c3sccc3CC2)c1
6     2.807     1.561    -0.233
6     3.526     0.399    -0.012
6     2.867    -0.783     0.192
6     1.483    -0.849     0.177
6     0.733     0.333    -0.031
6    -0.729     0.172    -0.035
16    -1.905     1.420     0.182
6    -3.201     0.295     0.035
6    -2.742    -0.978    -0.168
6    -1.337    -1.052    -0.201
6    -0.500    -2.284    -0.396
6     0.767    -2.152     0.428
6     1.411     1.547    -0.242
c1ccc2=C3[C+]([BH-]=c2c1)C=CC=C3
6     3.478     0.074     0.008
6     2.974    -1.214    -0.046
6     1.602    -1.457    -0.044
6     0.741    -0.376     0.004
6    -0.744    -0.380     0.006
6    -1.231     0.949    -0.032
5    -0.001     1.917    -0.001
6     1.232     0.951     0.033
6     2.604     1.162     0.048
6    -2.606     1.162    -0.050
6    -3.474     0.073    -0.010
6    -2.973    -1.216     0.040
6    -1.601    -1.454     0.044
c1ccc2-c3cccn3CCc2c1
6    -3.290     0.166     0.041
6    -2.707     1.387     0.163
6    -1.339     1.521     0.130
6    -0.543     0.406    -0.025
6     0.911     0.499    -0.060
6     1.759     1.578    -0.202
6     3.070     1.121    -0.101
6     3.003    -0.246     0.105
7     1.670    -0.605     0.112
6     1.061    -1.897     0.402
6    -0.235    -2.030    -0.342
6    -1.131    -0.848    -0.136
6    -2.507    -0.950    -0.105
c1ccc2-c3c([SiH2]c2c1)cccc3
6    -3.506    -0.302     0.044
6    -2.899    -1.552     0.054
6    -1.526    -1.671     0.006
6    -0.739    -0.518    -0.051
6     0.745    -0.511    -0.059
6     1.341     0.771    -0.040
14    -0.013     2.065     0.023
6    -1.344     0.757    -0.051
6    -2.727     0.844    -0.020
6     2.723     0.851     0.023
6     3.515    -0.295     0.053
6     2.910    -1.544     0.019
6     1.538    -1.657    -0.032
c1ccc2-c3c([BH2-]c2c1)cccc3
6     3.472    -0.020    -0.052
6     2.944     1.260     0.007
6     1.576     1.442     0.047
6     0.745     0.335     0.040
6    -0.723     0.353     0.031
6    -1.244    -0.956     0.016
5    -0.018    -2.031     0.077
6     1.249    -0.985    -0.000
6     2.640    -1.140    -0.068
6    -2.623    -1.116    -0.015
6    -3.502    -0.036    -0.041
6    -2.940     1.247    -0.032
6    -1.578     1.442    -0.001
c1ccc2-c3c(Cc2c1)cccc3
6     3.453     0.134     0.022
6     3.001    -1.196     0.009
6     1.657    -1.489    -0.006
6     0.731    -0.440    -0.014
6    -0.735    -0.440     0.001
6    -1.186     0.892     0.012
6    -0.004     1.839    -0.041
6     1.181     0.894    -0.005
6     2.536     1.180     0.002
6    -2.534     1.177     0.028
6    -3.449     0.133     0.011
6    -2.998    -1.197    -0.012
6    -1.652    -1.487    -0.007
c1ccc2-c3c(Bc2c1)cccc3
6    -3.486     0.051     0.030
6    -2.976    -1.232    -0.022
6    -1.598    -1.445    -0.045
6    -0.745    -0.354    -0.010
6     0.744    -0.364     0.004
6     1.248     0.952    -0.005
5     0.017     1.929    -0.043
6    -1.249     0.975     0.014
6    -2.630     1.154     0.040
6     2.621     1.154    -0.019
6     3.482     0.058     0.009
6     2.973    -1.228     0.025
6     1.600    -1.457     0.017
c1ccc2-c3[n+]([SiH4-2][n+]2c1)cccc3
6    -3.443    -0.283     0.016
6    -2.904    -1.552     0.009
6    -1.530    -1.706    -0.014
6    -0.733    -0.573    -0.020
6     0.736    -0.573    -0.027
7     1.269     0.678    -0.037
14    -0.008     2.141     0.006
7    -1.270     0.671     0.008
6    -2.609     0.816     0.010
6     2.614     0.818    -0.006
6     3.449    -0.280     0.030
6     2.908    -1.550     0.024
6     1.530    -1.696    -0.002
c1ccc2-c3[n+]([BH2-]c2c1)cccc3
6     3.458     0.033     0.095
6     2.949    -1.261     0.005
6     1.587    -1.438    -0.083
6     0.747    -0.346    -0.077
6    -0.713    -0.363    -0.070
7    -1.201     0.886    -0.092
5    -0.011     2.035    -0.085
6     1.223     0.972     0.032
6     2.616     1.120     0.091
6    -2.531     1.081     0.024
6    -3.449     0.043     0.100
6    -2.913    -1.248     0.076
6    -1.562    -1.457    -0.010
c1ccc(cc1)C#Cc1n[nH]cn1
6     4.544     0.052     0.104
6     3.897    -1.166     0.037
6     2.517    -1.212    -0.054
6     1.781    -0.033    -0.073
6     2.445     1.190    -0.058
6     3.822     1.228     0.045
6     0.344    -0.070    -0.075
6    -0.843    -0.085    -0.027
6    -2.278    -0.026     0.009
7    -3.044    -1.112     0.019
7    -4.296    -0.587     0.035
6    -4.221     0.758     0.021
7    -2.956     1.154     0.007
c1ccc(cc1)C#Cc1cccs1
6     4.905     0.095     0.052
6     4.117     1.220     0.013
6     2.732     1.154    -0.025
6     2.081    -0.069    -0.029
6     2.861    -1.204    -0.023
6     4.246    -1.120     0.017
6     0.648    -0.139    -0.026
6    -0.544    -0.196    -0.021
6    -1.954    -0.290    -0.004
6    -2.709    -1.448     0.000
6    -4.111    -1.174     0.020
6    -4.369     0.170     0.017
16    -2.960     1.124     0.004
c1ccc(cc1)C#Cc1c[nH]nn1
6     4.574     0.106     0.142
6     3.838     1.215    -0.230
6     2.469     1.128    -0.350
6     1.809    -0.072    -0.102
6     2.556    -1.180     0.277
6     3.931    -1.082     0.394
6     0.376    -0.148    -0.187
6    -0.819    -0.186    -0.199
6    -2.245    -0.135    -0.113
6    -3.197    -1.061    -0.440
7    -4.361    -0.488    -0.110
7    -4.164     0.738     0.399
7    -2.873     0.963     0.403
c1cc[n+]2c(c1)[cH-]c1c2cccc1
6     3.379    -0.101     0.004
6     2.885     1.218    -0.086
6     1.568     1.442    -0.036
7     0.690     0.387     0.030
6     1.127    -0.952     0.022
6     2.533    -1.159     0.090
6    -0.001    -1.782    -0.056
6    -1.144    -0.923    -0.020
6    -0.705     0.410     0.030
6    -1.599     1.475     0.054
6    -2.915     1.184     0.013
6    -3.395    -0.113    -0.013
6    -2.539    -1.149    -0.037
[NH2+]1CCc2c(C1)[nH]c1c2cccc1
7    -3.281    -0.141     0.495
6    -3.057     1.114    -0.290
6    -1.650     1.642    -0.055
6    -0.674     0.505    -0.097
6    -1.060    -0.810    -0.122
6    -2.469    -1.310    -0.026
7     0.036    -1.646    -0.114
6     1.170    -0.851    -0.066
6     0.762     0.507    -0.049
6     1.725     1.520     0.040
6     3.065     1.161     0.112
6     3.458    -0.189     0.100
6     2.514    -1.205     0.009
[H+]1[BH+3]234[BH+2]51[BH+3]162[BH+3]274[BH+3]483[H+][BH+3]394[BH+3]478[BH+3]762[BH2+3]51[BH+3]347[H+]9
1     1.018     0.953     1.489
5     0.986     1.403     0.288
5     1.792    -0.007     1.045
5     1.527    -0.016    -0.659
5     0.044     0.873    -1.079
5    -0.988     1.415     0.225
1    -1.157     0.840     1.303
5    -1.857    -0.001     0.964
5    -1.461    -0.009    -0.721
5     0.037    -0.899    -1.044
5     1.011    -1.428     0.306
5    -0.981    -1.410     0.285
1    -1.042    -0.957     1.392
P=C1NC(CC21CCCCC2)(C)C
15    -0.834     2.667     0.130
6    -0.711     0.898     0.012
7    -1.857     0.231    -0.000
6    -1.715    -1.283    -0.063
6    -0.250    -1.407    -0.464
6     0.459    -0.071    -0.131
6     1.392     0.354    -1.260
6     2.723    -0.468    -1.239
6     3.385    -0.375     0.136
6     2.501    -0.901     1.210
6     1.216    -0.126     1.234
6    -2.680    -1.863    -1.074
6    -2.005    -1.905     1.304
P1Sc2cccc3c2c(S1)ccc3
15    -2.465    -0.017     0.738
16    -1.628     1.599    -0.326
6     0.099     1.285    -0.117
6     0.860     2.446    -0.093
6     2.262     2.386     0.026
6     2.881     1.219     0.136
6     2.162    -0.004     0.101
6     0.736    -0.003    -0.045
6     0.105    -1.294    -0.116
16    -1.631    -1.566    -0.451
6     0.845    -2.431    -0.024
6     2.223    -2.420     0.120
6     2.885    -1.228     0.184
Oc1ccc2c(c1O)c(=O)cco2
8    -3.400     0.066     0.021
6    -2.085    -0.298     0.011
6    -1.788    -1.658     0.029
6    -0.486    -2.119     0.009
6     0.523    -1.171    -0.016
6     0.282     0.188    -0.018
6    -1.058     0.613    -0.012
8    -1.353     1.940    -0.048
6     1.386     1.119     0.016
8     1.187     2.362     0.017
6     2.690     0.531     0.045
6     2.874    -0.801     0.006
8     1.811    -1.668    -0.042
Oc1ccc2c(c1)occ(c2=O)O
8    -4.013    -0.307     0.067
6    -2.714    -0.001     0.024
6    -2.259     1.330    -0.011
6    -0.925     1.600    -0.035
6     0.028     0.560    -0.040
6    -0.455    -0.748    -0.034
6    -1.800    -1.035    -0.013
8     0.402    -1.813    -0.053
6     1.765    -1.637     0.006
6     2.281    -0.386     0.010
6     1.441     0.793    -0.025
8     1.962     1.936     0.002
8     3.629    -0.174     0.073
Oc1ccc2c(c1)oc(=O)cc2C
8     3.769    -0.945    -0.004
6     2.523    -0.405    -0.005
6     2.436     0.977     0.041
6     1.211     1.583     0.045
6     0.016     0.845     0.007
6     0.157    -0.534    -0.017
6     1.384    -1.171    -0.030
8    -0.938    -1.358    -0.037
6    -2.225    -0.862     0.003
8    -3.086    -1.698     0.058
6    -2.404     0.573    -0.029
6    -1.319     1.414    -0.014
6    -1.440     2.910    -0.023
Oc1cc2OCCC(=O)c2c(c1)O
8    -3.636    -0.495     0.057
6    -2.319    -0.218     0.017
6    -1.449    -1.309     0.008
6    -0.093    -1.068    -0.002
8     0.726    -2.156     0.042
6     2.097    -1.937    -0.380
6     2.688    -0.728     0.330
6     1.838     0.493     0.078
8     2.338     1.628     0.011
6     0.423     0.248    -0.027
6    -0.501     1.322    -0.044
6    -1.860     1.102    -0.003
8    -0.046     2.596    -0.093
Oc1cc2CCOC(=O)c2c(c1)O
8     3.714     0.554     0.067
6     2.393     0.269     0.013
6     1.513     1.354     0.066
6     0.153     1.123     0.060
6    -0.845     2.237     0.209
6    -2.148     1.888    -0.473
8    -2.636     0.587     0.011
6    -1.784    -0.444     0.081
8    -2.257    -1.552     0.295
6    -0.351    -0.184    -0.022
6     0.552    -1.263    -0.094
6     1.917    -1.038    -0.085
8     0.127    -2.547    -0.190
Oc1cc(O)c2c(c1)occc2=O
8     3.657    -0.464    -0.050
6     2.319    -0.289    -0.008
6     1.866     1.038    -0.017
6     0.512     1.297     0.025
8     0.099     2.589     0.007
6    -0.428     0.247     0.043
6     0.072    -1.057     0.040
6     1.420    -1.349     0.036
8    -0.796    -2.130     0.041
6    -2.112    -1.895    -0.040
6    -2.679    -0.668    -0.075
6    -1.848     0.479    -0.002
8    -2.303     1.655     0.000
Oc1cc(=O)n(c2c1cccc2)C
8     0.356    -2.873     0.020
6    -0.134    -1.642    -0.002
6    -1.493    -1.386     0.015
6    -1.984    -0.024     0.003
8    -3.196     0.256    -0.013
7    -1.057     0.994     0.002
6     0.315     0.751    -0.009
6     0.805    -0.557    -0.024
6     2.189    -0.801    -0.028
6     3.074     0.251    -0.004
6     2.582     1.554     0.023
6     1.239     1.817     0.010
6    -1.578     2.363     0.006
O[C@H]1CNc2c(NC1=O)cccc2
8    -2.900     0.604    -1.243
6    -1.629     0.466    -0.650
6    -1.291     1.689     0.209
7    -0.051     1.420     0.965
6     0.989     0.673     0.375
6     0.831    -0.698     0.109
7    -0.390    -1.353     0.442
6    -1.592    -0.783     0.215
8    -2.646    -1.252     0.646
6     1.897    -1.442    -0.389
6     3.138    -0.855    -0.583
6     3.312     0.487    -0.294
6     2.248     1.246     0.163
O[C@H]1CCNc2c(C1)cc(F)cc2
8    -3.345     1.813    -0.001
6    -2.323     0.858     0.325
6    -2.931    -0.535     0.319
6    -1.992    -1.699     0.619
7    -0.953    -1.850    -0.447
6     0.221    -1.061    -0.257
6     0.135     0.337    -0.290
6    -1.150     1.047    -0.634
6     1.300     1.081    -0.101
6     2.499     0.434     0.094
9     3.624     1.198     0.267
6     2.618    -0.933     0.100
6     1.459    -1.681    -0.075
O[C@@]12CCN[C@@H]1Nc1c2cccc1
8     1.151     1.690     1.045
6     0.850     0.615     0.166
6     1.568     0.724    -1.191
6     2.941     0.081    -0.923
7     2.667    -0.939     0.087
6     1.329    -0.747     0.673
7     0.239    -1.667     0.232
6    -0.931    -0.902     0.108
6    -0.629     0.442     0.042
6    -1.621     1.380    -0.151
6    -2.939     0.937    -0.288
6    -3.240    -0.401    -0.194
6    -2.251    -1.340    -0.007
O[C@@H]1[C@@H]2[C@@H]3[C@@H]([C@@H]4[C@H]1[C@@H]1[C@H]2C[C@H]3[C@H]41)O
8     2.185    -1.284    -0.322
6     0.801    -1.476    -0.008
6    -0.138    -0.804    -1.039
6    -0.112     0.790    -1.044
6     0.849     1.438    -0.020
6     0.327     0.783     1.264
6     0.300    -0.788     1.275
6    -1.246    -0.764     1.071
6    -1.534    -1.112    -0.418
6    -2.430     0.031    -0.886
6    -1.493     1.143    -0.430
6    -1.223     0.797     1.063
8     2.242     1.256    -0.300
O[C@@H]1OOC2([C@](C1)(C)O)CCCC2
8     2.693    -0.571    -0.692
6     2.026    -0.778     0.513
8     0.892    -1.662     0.314
8    -0.019    -1.033    -0.650
6    -0.690     0.091    -0.026
6     0.382     1.155     0.260
6     1.489     0.524     1.104
6    -0.161     2.400     0.950
8     0.924     1.514    -1.030
6    -1.513    -0.375     1.175
6    -2.732    -1.039     0.510
6    -3.052    -0.110    -0.654
6    -1.729     0.465    -1.093
OC1=CNS(=O)(=O)c2c1cccc2
8    -1.385     2.736     0.251
6    -0.534     1.758    -0.097
6     0.746     2.010    -0.504
7     1.643     0.939    -0.827
16     1.487    -0.397     0.082
8     1.786    -0.051     1.443
8     2.228    -1.450    -0.543
6    -0.237    -0.720    -0.030
6    -1.081     0.401    -0.020
6    -2.463     0.190     0.009
6    -2.964    -1.107    -0.008
6    -2.116    -2.199    -0.067
6    -0.740    -2.013    -0.071
OC1=CC(=O)C(C(=O)C1(C)C)(C)C
8     2.361     1.661     0.039
6     1.171     1.084    -0.068
6     0.014     1.767    -0.296
6    -1.238     1.088    -0.109
8    -2.302     1.715    -0.072
6    -1.325    -0.425     0.074
6    -0.015    -1.141    -0.123
8    -0.005    -2.319    -0.366
6     1.311    -0.415     0.044
6     2.279    -0.880    -1.058
6     1.894    -0.809     1.413
6    -2.388    -0.977    -0.882
6    -1.775    -0.699     1.538
O=c1c2-c(ssn2)cc2c1n[s+]s2
8     0.007     2.681    -0.028
6     0.001     1.451    -0.018
6     1.247     0.655    -0.013
6     1.225    -0.768    -0.031
16     2.775    -1.522    -0.023
16     3.724     0.333     0.035
7     2.422     1.290     0.015
6     0.001    -1.471    -0.022
6    -1.225    -0.768     0.006
6    -1.250     0.661     0.004
7    -2.423     1.298     0.010
16    -3.724     0.333    -0.002
16    -2.778    -1.521     0.020
O=[P@H]1C=CC(c2c1cccc2)(C)C
8     2.636    -1.232    -0.596
15     1.809    -0.387     0.308
6     1.893     1.387     0.026
6     0.769     2.108    -0.046
6    -0.679     1.687    -0.028
6    -0.942     0.187     0.029
6     0.058    -0.771     0.198
6    -0.255    -2.143     0.192
6    -1.563    -2.566     0.027
6    -2.572    -1.619    -0.131
6    -2.264    -0.268    -0.127
6    -1.283     2.263    -1.327
6    -1.339     2.373     1.189
O=C1[O-][H+][O-]C(=O)c2c1cccc2
8    -2.817    -0.916    -0.032
6    -1.595    -1.021    -0.001
8    -0.990    -2.154     0.059
1     0.184    -2.078    -0.003
8     1.406    -1.983     0.016
6     1.751    -0.726    -0.018
8     2.923    -0.384    -0.038
6     0.663     0.358    -0.010
6    -0.742     0.253    -0.024
6    -1.502     1.425    -0.032
6    -0.945     2.693     0.007
6     0.446     2.794     0.047
6     1.214     1.642     0.027
O=C1O[H][O-]C(=O)c2c1cccc2
8    -2.936     0.248     0.204
6    -1.769     0.620     0.043
8    -1.493     1.883    -0.096
1    -0.441     2.055    -0.245
8     0.896     2.210    -0.284
6     1.498     1.124     0.027
8     2.690     1.064     0.346
6     0.742    -0.198    -0.036
6    -0.658    -0.413    -0.014
6    -1.121    -1.740     0.001
6    -0.257    -2.834    -0.034
6     1.126    -2.619    -0.108
6     1.598    -1.313    -0.086
O=C1O[C@H]2[C@]3(N1)CC[C@H](C2)C3(C)C
8    -3.126    -0.473     0.052
6    -2.015    -0.037     0.216
8    -1.526     1.018    -0.491
6    -0.166     1.283    -0.029
6     0.234    -0.018     0.667
7    -1.068    -0.466     1.136
6     1.358     0.325     1.632
6     2.502     0.670     0.631
6     1.896     0.349    -0.756
6     0.905     1.475    -1.112
6     0.963    -0.847    -0.444
6     1.691    -2.094     0.058
6     0.073    -1.289    -1.604
O=C1OC[C@H]2[C@@H]1Cc1c2cccc1
8    -2.883    -1.143    -0.745
6    -2.198    -0.317    -0.232
8    -2.215     0.954    -0.654
6    -1.426     1.835     0.196
6    -0.490     0.860     0.943
6    -1.236    -0.476     0.920
6    -0.176    -1.592     0.753
6     1.019    -0.858     0.238
6     0.846     0.520     0.313
6     1.893     1.369    -0.035
6     3.079     0.839    -0.473
6     3.249    -0.531    -0.563
6     2.231    -1.397    -0.198
O=C1Nc2ccccc2N=CC1=C
8    -2.713    -1.470    -0.060
6    -1.772    -0.704    -0.145
7    -0.627    -1.066    -0.832
6     0.652    -0.629    -0.357
6     1.592    -1.557     0.053
6     2.832    -1.157     0.524
6     3.136     0.192     0.570
6     2.222     1.118     0.127
6     0.962     0.738    -0.321
7     0.092     1.728    -0.798
6    -1.145     1.702    -0.444
6    -1.753     0.654     0.421
6    -2.489     0.829     1.552
O=C1N[N-]C(=NN1)C#C[Si](C)(C)C
8     4.953     0.025     0.032
6     3.746     0.009     0.051
7     2.991    -1.168     0.072
7     1.627    -1.217    -0.060
6     1.038    -0.015    -0.125
7     1.603     1.196    -0.071
7     2.971     1.167     0.066
6    -0.402    -0.030    -0.227
6    -1.605    -0.027    -0.232
14    -3.453     0.004     0.033
6    -3.658     0.089     1.885
6    -4.194    -1.549    -0.676
6    -4.165     1.505    -0.805
O=C1N[C@@H]2[C@@H]3N1CNCN3C(=O)N2
8    -2.833     0.338     0.893
6    -1.828     0.538     0.217
7    -1.135     1.692     0.137
6     0.046     1.609    -0.689
6    -0.002     0.118    -1.163
7    -1.227    -0.400    -0.599
6    -1.246    -1.827    -0.243
7    -0.085    -2.244     0.532
6     1.114    -1.906    -0.216
7     1.182    -0.466    -0.538
6     1.861     0.456     0.214
8     2.856     0.201     0.890
7     1.287     1.669     0.044
O=C1NN[C@H]2[C@]31CC[C@@H](C3(C)C)C2
8    -2.055    -1.610     0.357
6    -1.518    -0.527     0.228
7    -2.203     0.626    -0.161
7    -1.325     1.752    -0.152
6    -0.089     1.345     0.532
6    -0.104    -0.186     0.377
6     0.696    -0.710     1.593
6     2.132    -0.236     1.226
6     1.983     0.375    -0.168
6     0.855    -0.471    -0.803
6     1.227    -1.964    -0.927
6     0.365     0.012    -2.155
6     1.308     1.735    -0.014
O=C1NC(C)(C)Nc2c1cccc2
8    -0.324     2.666    -0.151
6    -0.448     1.431    -0.129
7    -1.663     0.819    -0.354
6    -1.899    -0.581     0.108
6    -3.140    -1.134    -0.552
6    -2.010    -0.623     1.625
7    -0.757    -1.335    -0.381
6     0.507    -0.863    -0.187
6     0.690     0.507     0.008
6     1.969     1.003     0.239
6     3.068     0.174     0.236
6     2.880    -1.169    -0.035
6     1.636    -1.693    -0.253
O=C1NC(=O)c2c1cc(Cl)c(c2)Cl
8     2.921    -2.304    -0.065
6     2.505    -1.160    -0.031
7     3.297    -0.011    -0.032
6     2.516     1.173     0.019
8     2.961     2.281     0.092
6     1.107     0.700     0.012
6     1.103    -0.680    -0.009
6    -0.072    -1.410     0.011
6    -1.259    -0.694     0.010
17    -2.743    -1.575     0.055
6    -1.256     0.706     0.002
6    -0.077     1.425     0.009
17    -2.761     1.569    -0.062
O=C1NC(=O)[C@H]2[C@@H]1[C@H]1cc[C@@H]2C1=O
8     2.028    -2.228     0.001
6     1.501    -1.149    -0.148
7     2.129     0.067     0.096
6     1.357     1.176    -0.250
8     1.692     2.320    -0.085
6     0.074     0.669    -0.859
6     0.117    -0.861    -0.674
6    -1.085    -1.184     0.284
6    -0.875    -0.433     1.604
6    -0.959     0.920     1.376
6    -1.215     1.151    -0.124
6    -2.083    -0.132    -0.305
8    -3.206    -0.268    -0.679
O=C1NC(=O)[C@H]2[C@@H]1[C@@H]1CCC[N@@]1C2
8     1.338    -2.491     0.377
6     1.255    -1.330     0.038
7     2.142    -0.345     0.427
6     1.845     0.898    -0.107
8     2.531     1.873     0.077
6     0.567     0.789    -0.902
6     0.179    -0.700    -0.813
6    -1.151    -0.725    -0.054
6    -2.438    -0.713    -0.882
6    -3.408     0.105    -0.031
6    -2.557     0.734     1.064
7    -1.139     0.534     0.701
6    -0.615     1.545    -0.234
O=C1C[C@H]2C(=C1)c1c(O2)cccc1
8    -3.945    -0.566    -0.410
6    -2.787    -0.298    -0.129
6    -2.223     1.142    -0.119
6    -0.890     0.943     0.632
6    -0.579    -0.505     0.373
6    -1.690    -1.227     0.111
6     0.861    -0.572     0.235
6     1.272     0.747     0.004
8     0.236     1.659     0.031
6     2.562     1.117    -0.292
6     3.483     0.064    -0.332
6     3.121    -1.272    -0.122
6     1.810    -1.594     0.143
O=C1CNC(=O)c2c(N1)cccc2
8    -3.150     1.304     0.139
6    -2.117     0.694     0.092
6    -1.905    -0.590     0.899
7    -1.299    -1.619     0.035
6     0.094    -1.710    -0.151
8     0.652    -2.767    -0.345
6     0.853    -0.432    -0.056
6     0.326     0.831    -0.333
7    -1.039     1.039    -0.763
6     1.132     1.962    -0.214
6     2.464     1.834     0.156
6     3.003     0.579     0.416
6     2.204    -0.542     0.315
O=C1CCC[C@@]2([C@@H]1O)CCCC2=C
8    -2.560     1.325     0.136
6    -1.914     0.343    -0.190
6    -2.447    -1.057    -0.067
6    -1.446    -1.985     0.602
6    -0.066    -1.837    -0.026
6     0.473    -0.402     0.032
6    -0.521     0.489    -0.755
8    -0.095     1.835    -0.735
6     0.629     0.106     1.485
6     1.892     0.951     1.485
6     2.816     0.203     0.535
6     1.897    -0.331    -0.530
6     2.223    -0.691    -1.773
O=C1CCCCCCCCCCC1
8    -2.387     0.025    -1.194
6    -2.101    -0.155    -0.029
6    -2.053    -1.529     0.584
6    -0.595    -1.986     0.759
6     0.258    -2.047    -0.501
6     1.737    -2.249    -0.186
6     2.417    -0.998     0.393
6     2.622     0.137    -0.611
6     2.593     1.526     0.003
6     1.242     1.935     0.579
6     0.108     2.065    -0.443
6    -1.264     2.253     0.161
6    -1.784     1.016     0.882
O=C1CC(C)(C)Oc2c1cccc2
8     0.287     2.681    -0.069
6     0.420     1.499     0.177
6     1.704     0.869     0.615
6     1.921    -0.479    -0.053
6     2.015    -0.347    -1.552
6     3.116    -1.214     0.513
8     0.779    -1.351     0.247
6    -0.461    -0.819     0.112
6    -0.708     0.552     0.074
6    -2.022     0.997    -0.015
6    -3.086     0.123    -0.075
6    -2.804    -1.240    -0.055
6    -1.517    -1.714     0.023
O=C1CC(C)(C)Cc2c1cccn2
8     0.360     2.666     0.051
6     0.476     1.455     0.185
6     1.808     0.833     0.480
6     1.984    -0.580    -0.071
6     3.301    -1.165     0.428
6     2.007    -0.529    -1.592
6     0.816    -1.433     0.422
6    -0.536    -0.820     0.216
6    -0.679     0.555     0.078
6    -1.970     1.044    -0.154
6    -3.033     0.208    -0.224
6    -2.820    -1.176    -0.033
7    -1.572    -1.668     0.168
O=C1CC(C)(C)Cc2c1cc([nH]2)C
8    -0.514    -2.701     0.014
6    -0.591    -1.468     0.105
6    -1.927    -0.817     0.315
6    -2.044     0.666    -0.073
6    -2.035     0.805    -1.595
6    -3.354     1.230     0.478
6    -0.873     1.452     0.539
6     0.415     0.756     0.270
6     0.556    -0.606     0.084
6     1.949    -0.882    -0.125
6     2.601     0.315    -0.044
7     1.655     1.315     0.196
6     4.056     0.613    -0.202
O=C1CC(C)(C)Cc2c1c(C)c[nH]2
8     0.345     2.471    -0.085
6    -0.086     1.334    -0.243
6    -1.552     1.096    -0.530
6    -2.140    -0.186     0.083
6    -2.178    -0.067     1.609
6    -3.561    -0.411    -0.426
6    -1.257    -1.367    -0.337
6     0.213    -1.099    -0.214
6     0.788     0.155    -0.120
6     2.200    -0.027     0.073
6     3.261     1.025     0.279
6     2.422    -1.363     0.068
7     1.227    -2.043    -0.110
O=C1CC(C)(C)CC2=C1CC=CO2
8    -0.343     2.681    -0.077
6    -0.474     1.473    -0.152
6    -1.791     0.834    -0.539
6    -2.028    -0.547     0.031
6    -3.294    -1.156    -0.548
6    -2.165    -0.497     1.544
6    -0.835    -1.429    -0.328
6     0.466    -0.734    -0.096
6     0.667     0.573     0.040
6     2.029     1.168     0.291
6     3.119     0.138    -0.001
6     2.775    -1.199    -0.082
8     1.493    -1.649    -0.044
O=C1CC(=O)Nc2c(N1)cccc2
8    -2.509     1.953     0.153
6    -1.557     1.228    -0.126
6    -1.663     0.004    -1.028
6    -1.569    -1.223    -0.126
8    -2.519    -1.947     0.164
7    -0.331    -1.460     0.373
6     0.844    -0.698     0.137
6     0.842     0.699     0.149
7    -0.326     1.453     0.388
6     2.049     1.378    -0.012
6     3.237     0.691    -0.147
6     3.234    -0.694    -0.144
6     2.046    -1.386    -0.014
O=C1C=C[C@]2(C=C1)N=CC(=O)N2C
8    -3.876    -0.357    -0.110
6    -2.695    -0.136    -0.084
6    -1.881     0.111    -1.260
6    -0.580     0.353    -1.187
6     0.208     0.398     0.096
6    -0.693     0.250     1.314
6    -1.989     0.074     1.241
7     0.929     1.594     0.073
6     2.193     1.339    -0.004
6     2.452    -0.125    -0.040
8     3.520    -0.660    -0.139
7     1.228    -0.636     0.076
6     0.943    -2.025     0.081
O=C1C=C[C@]2(C=C1)C=CC(=O)N2C
8     3.926    -0.102     0.020
6     2.718    -0.067     0.007
6     1.935    -0.068     1.239
6     0.629     0.045     1.233
6    -0.154     0.247    -0.016
6     0.648     0.097    -1.254
6     1.960    -0.024    -1.245
6    -0.791     1.645     0.018
6    -2.107     1.506     0.040
6    -2.482     0.068     0.006
8    -3.596    -0.414     0.001
7    -1.329    -0.610    -0.047
6    -1.247    -2.052    -0.002
O=C1C=CC(=O)c2c1c(O)ccc2
8     1.066    -2.448     0.069
6     0.153    -1.615     0.028
6    -1.252    -2.063    -0.009
6    -2.263    -1.190    -0.025
6    -2.044     0.268     0.002
8    -2.984     1.041    -0.098
6    -0.635     0.753     0.077
6     0.426    -0.171     0.013
6     1.757     0.290    -0.040
8     2.795    -0.554    -0.081
6     2.024     1.667    -0.064
6     0.988     2.572     0.035
6    -0.323     2.100     0.128
O=C1C=C(O)C(=O)c2c1cccc2
8     0.235    -2.856    -0.132
6    -0.135    -1.707    -0.010
6    -1.581    -1.394     0.092
6    -1.975    -0.104     0.061
8    -3.267     0.276     0.068
6    -1.014     1.061    -0.015
8    -1.457     2.179    -0.154
6     0.432     0.750     0.029
6     0.833    -0.585     0.033
6     2.216    -0.876     0.026
6     3.127     0.144     0.033
6     2.709     1.475     0.022
6     1.367     1.770     0.021
O=C1C=C(Cl)C(=O)c2c1cccc2
8     0.836    -2.867     0.032
6     0.397    -1.738     0.004
6    -1.096    -1.504    -0.116
6    -1.550    -0.218    -0.063
17    -3.249     0.109     0.039
6    -0.690     0.971    -0.023
8    -1.154     2.103     0.008
6     0.781     0.739    -0.012
6     1.294    -0.561     0.022
6     2.676    -0.764     0.027
6     3.535     0.326     0.013
6     3.017     1.617    -0.002
6     1.649     1.827    -0.018
O=C1C=C(C)C(=O)c2c1cccc2
8     0.125    -2.872    -0.030
6    -0.198    -1.704     0.000
6    -1.628    -1.310     0.064
6    -2.075    -0.055     0.009
6    -3.530     0.302    -0.008
6    -1.089     1.058    -0.010
8    -1.473     2.211    -0.016
6     0.362     0.726    -0.007
6     0.786    -0.599    -0.007
6     2.151    -0.896    -0.010
6     3.070     0.143     0.017
6     2.646     1.458     0.017
6     1.299     1.758    -0.004
O=C1C=C(Br)C(=O)c2c1cccc2
8    -1.539    -2.870    -0.003
6    -1.095    -1.738    -0.038
6     0.379    -1.534    -0.102
6     0.873    -0.285    -0.058
35     2.725     0.055     0.038
6     0.026     0.941    -0.064
8     0.516     2.057    -0.083
6    -1.445     0.733    -0.033
6    -1.986    -0.554    -0.007
6    -3.370    -0.728     0.049
6    -4.201     0.379     0.084
6    -3.663     1.662     0.048
6    -2.288     1.840    -0.018
O1C[C@@H]2[C@H](N1)c1ccccc1OC2
8     2.497    -0.882    -0.826
6     3.010     0.223    -0.067
6     1.717     0.788     0.594
6     0.892    -0.510     0.805
7     1.630    -1.577     0.075
6    -0.537    -0.407     0.328
6    -1.335    -1.537     0.238
6    -2.672    -1.446    -0.099
6    -3.231    -0.209    -0.338
6    -2.466     0.929    -0.267
6    -1.114     0.823     0.057
8    -0.358     1.976     0.087
6     0.984     1.729    -0.355
Nc1nc[nH]c2-c1c(=O)[nH]c(=O)n2
7     2.420     1.664    -0.006
6     1.847     0.480    -0.023
7     2.702    -0.597    -0.030
6     2.169    -1.791     0.027
7     0.859    -2.067     0.048
6    -0.065    -1.022    -0.008
6     0.450     0.285    -0.022
6    -0.507     1.369     0.007
8    -0.220     2.567     0.040
7    -1.817     0.958    -0.015
6    -2.256    -0.347    -0.014
8    -3.477    -0.563     0.006
7    -1.346    -1.368    -0.023
NC1=N[C@H]2[C@@H](S1)CNc1n2cnc1
7     2.638    -1.741    -0.706
6     1.858    -0.872    -0.067
7     1.185    -1.156     1.002
6     0.254    -0.101     1.277
6     0.801     1.247     0.802
16     1.728     0.783    -0.704
6    -0.266     2.308     0.575
7    -1.248     1.814    -0.387
6    -1.671     0.533    -0.252
7    -0.988    -0.368     0.515
6    -1.619    -1.580     0.364
7    -2.659    -1.511    -0.421
6    -2.720    -0.172    -0.822
N=C1Cc2c3c1cccc3ccc2
7     3.315     0.646    -0.119
6     2.049     0.598    -0.001
6     1.236     1.915     0.178
6    -0.201     1.425     0.025
6    -0.202     0.018     0.042
6     1.102    -0.543     0.014
6     1.238    -1.915    -0.013
6     0.072    -2.708     0.002
6    -1.196    -2.165     0.019
6    -1.372    -0.754     0.028
6    -2.600    -0.043    -0.014
6    -2.595     1.330    -0.072
6    -1.396     2.088    -0.069
N=C1CNS(=O)(=O)c2c1cccc2
7     1.319     2.845     0.101
6     0.509     1.861    -0.052
6    -0.988     2.056    -0.219
7    -1.700     0.905    -0.805
16    -1.450    -0.453     0.051
8    -1.794    -0.170     1.411
8    -2.075    -1.556    -0.608
6     0.296    -0.649    -0.035
6     1.095     0.502    -0.025
6     2.481     0.313     0.016
6     3.023    -0.958     0.026
6     2.214    -2.070    -0.036
6     0.841    -1.920    -0.061
N1C[C@H]2[C@H](C1)Nc1c(C2)cccc1
7    -3.636    -0.040     0.251
6    -2.844     1.197    -0.009
6    -1.420     0.734     0.247
6    -1.428    -0.625    -0.438
6    -2.766    -1.246     0.012
7    -0.251    -1.358    -0.024
6     0.965    -0.654    -0.040
6     1.019     0.754    -0.081
6    -0.252     1.592    -0.223
6     2.271     1.370     0.006
6     3.449     0.644     0.108
6     3.385    -0.749     0.114
6     2.156    -1.387     0.041
N1CCc2c3c(C1)cccc3[nH]c2
7     2.399     1.100    -0.414
6     2.814    -0.021     0.428
6     2.196    -1.320    -0.116
6     0.688    -1.280    -0.034
6    -0.188    -0.132    -0.013
6    -0.037     1.267     0.032
6     1.316     1.944     0.155
6    -1.177     2.041     0.043
6    -2.459     1.492    -0.010
6    -2.644     0.143    -0.032
6    -1.525    -0.669    -0.003
7    -1.433    -2.026     0.022
6    -0.111    -2.385     0.008
N1CCc2c(C1)[nH]c1c2cccc1
7     3.399    -0.170    -0.111
6     3.012     1.185     0.380
6     1.651     1.626    -0.201
6     0.672     0.494    -0.071
6     1.055    -0.809    -0.027
6     2.477    -1.314    -0.043
7    -0.048    -1.643     0.037
6    -1.189    -0.849     0.027
6    -0.769     0.499    -0.029
6    -1.749     1.516    -0.026
6    -3.074     1.158     0.006
6    -3.466    -0.182     0.034
6    -2.527    -1.212     0.036
N1=Cc2c(CC1)c1c([nH]2)cccc1
7     3.401    -0.261     0.077
6     2.461    -1.136     0.177
6     1.060    -0.781    -0.014
6     0.651     0.529     0.007
6     1.670     1.615     0.158
6     3.015     1.094    -0.354
6    -0.773     0.517     0.008
6    -1.170    -0.846    -0.039
7    -0.038    -1.624    -0.036
6    -2.515    -1.226    -0.069
6    -3.461    -0.222    -0.031
6    -3.093     1.135     0.046
6    -1.768     1.517     0.062
N#Cc1cnc2c(c1)CCCCC2
7     4.487    -0.578     0.125
6     3.376    -0.333     0.110
6     1.972    -0.001     0.069
6     1.570     1.331     0.210
7     0.305     1.701     0.049
6    -0.615     0.767    -0.255
6    -0.329    -0.610    -0.298
6     1.013    -0.987    -0.132
6    -1.436    -1.610    -0.537
6    -2.531    -1.599     0.476
6    -3.575    -0.501     0.283
6    -3.043     0.924     0.426
6    -1.991     1.310    -0.556
N#Cc1cnc(c2c1nccc2)N
7    -3.688    -0.334     0.050
6    -2.564    -0.544    -0.000
6    -1.153    -0.783    -0.039
6    -0.554    -2.053     0.016
7     0.799    -2.193     0.027
6     1.596    -1.138    -0.013
6     1.104     0.223    -0.025
6    -0.305     0.365    -0.049
7    -0.929     1.575    -0.061
6    -0.176     2.669     0.006
6     1.221     2.614     0.064
6     1.883     1.409     0.020
7     2.917    -1.415     0.001
N#Cc1cc2ccccc2oc1=O
7    -3.911    -1.225     0.029
6    -2.820    -0.865     0.006
6    -1.447    -0.439    -0.006
6    -0.421    -1.335    -0.038
6     0.927    -0.802    -0.026
6     2.089    -1.599    -0.003
6     3.339    -1.026     0.026
6     3.469     0.359     0.032
6     2.360     1.175     0.004
6     1.111     0.585    -0.016
8     0.035     1.453    -0.022
6    -1.252     1.006     0.001
8    -2.133     1.827     0.012
N#CC1=C(N)Oc2c(C1)cccc2
7    -3.944     1.160     0.219
6    -2.860     0.801     0.084
6    -1.516     0.374    -0.033
6    -1.257    -0.956    -0.046
7    -2.161    -1.968    -0.079
8     0.002    -1.459    -0.080
6     1.084    -0.571     0.009
6     0.923     0.803    -0.079
6    -0.442     1.428    -0.276
6     2.079     1.568    -0.056
6     3.337     0.994     0.043
6     3.450    -0.383     0.152
6     2.318    -1.170     0.143
N#CC1=C(N)Oc2c(C1)c(C)[nH]n2
7     3.763     1.507     0.081
6     2.731     0.999     0.032
6     1.452     0.419    -0.048
6     1.362    -0.954    -0.012
7     2.354    -1.829     0.040
8     0.172    -1.618    -0.050
6    -0.942    -0.848    -0.017
6    -0.969     0.550    -0.050
6     0.277     1.375    -0.156
6    -2.308     0.861     0.008
6    -3.040     2.150     0.056
7    -2.946    -0.326     0.054
7    -2.134    -1.406     0.042
N#CC1=C(N)N2C(=CCC=C2C)C1
7     4.131    -0.173     0.011
6     2.988    -0.303    -0.065
6     1.590    -0.403    -0.147
6     0.761     0.616     0.169
7     1.080     1.872     0.558
7    -0.571     0.205     0.112
6    -0.600    -1.186    -0.064
6    -1.741    -1.860     0.048
6    -3.017    -1.118     0.415
6    -2.925     0.336    -0.023
6    -1.738     0.966    -0.128
6    -1.532     2.382    -0.611
6     0.802    -1.650    -0.388
N#CC1=C(C)C(=N)C(=O)N(C1=O)C
7    -3.684    -0.068     0.032
6    -2.532    -0.031     0.024
6    -1.104     0.058     0.005
6    -0.483     1.259     0.012
6    -1.241     2.558     0.082
6     0.945     1.288    -0.037
7     1.508     2.484    -0.132
6     1.723     0.033     0.030
8     2.951     0.019     0.074
7     1.012    -1.143     0.021
6    -0.386    -1.219    -0.039
8    -0.957    -2.289    -0.095
6     1.779    -2.405     0.043
N#CC(=C1OC(=O)C(=C)C1=C)C#N
7     2.649     2.364    -0.059
6     2.122     1.343    -0.060
6     1.503     0.049    -0.073
6     0.155    -0.067    -0.230
8    -0.558     1.097    -0.226
6    -1.936     0.811     0.038
8    -2.692     1.732     0.134
6    -2.053    -0.655     0.194
6    -3.115    -1.257     0.799
6    -0.790    -1.201    -0.338
6    -0.596    -2.311    -1.105
6     2.356    -1.054     0.246
7     3.081    -1.871     0.618
N#CC(=C1C=CCC(C1)(C)C)C#N
7     2.235     2.608     0.097
6     1.928     1.502     0.068
6     1.526     0.128     0.021
6     0.210    -0.244     0.148
6    -0.178    -1.616     0.077
6    -1.470    -2.023     0.237
6    -2.574    -1.014     0.429
6    -2.226     0.393    -0.087
6    -0.843     0.785     0.445
6    -3.256     1.389     0.463
6    -2.247     0.426    -1.616
6     2.570    -0.847    -0.106
7     3.388    -1.648    -0.165
Fc1ccc2c(c1)C[C@H]1ON2CC1
9     3.745     0.457     0.229
6     2.446     0.092     0.050
6     2.146    -1.258    -0.030
6     0.814    -1.608    -0.186
6    -0.169    -0.632    -0.230
6     0.152     0.721    -0.149
6     1.497     1.074    -0.017
6    -0.940     1.765    -0.212
6    -2.285     1.084    -0.090
8    -2.289    -0.037    -1.026
7    -1.545    -1.077    -0.341
6    -2.225    -1.079     0.994
6    -2.509     0.423     1.272
Fc1ccc2c(c1)C[C@@H]1ON2CC1
9    -3.764     0.448     0.191
6    -2.446     0.086     0.062
6    -2.148    -1.245    -0.028
6    -0.817    -1.608    -0.169
6     0.171    -0.633    -0.195
6    -0.155     0.724    -0.104
6    -1.497     1.080     0.020
6     0.933     1.761    -0.200
6     2.288     1.078    -0.130
8     2.265    -0.048    -1.055
7     1.548    -1.085    -0.334
6     2.254    -1.059     0.997
6     2.550     0.435     1.239
Fc1c2ss[n-]c2[nH+]c2c1ss[n-]2
9     0.000     2.439     0.004
6     0.000     1.091     0.010
6     1.206     0.415     0.010
16     2.777     1.189    -0.002
16     3.731    -0.777    -0.019
7     2.335    -1.690    -0.008
6     1.213    -1.028     0.015
7    -0.000    -1.705     0.052
6    -1.214    -1.027     0.015
6    -1.206     0.415     0.010
16    -2.776     1.189    -0.002
16    -3.731    -0.776    -0.019
7    -2.335    -1.689    -0.008
Fc1c2[BH2-]C[PH2+]c2c(c(c1F)F)F
9     1.038    -2.679     0.055
6     0.672    -1.378     0.011
6    -0.665    -1.022     0.004
5    -1.970    -2.013    -0.177
6    -3.272    -1.007     0.033
15    -2.728     0.658     0.028
6    -0.949     0.356     0.015
6     0.082     1.292     0.003
6     1.393     0.902     0.001
6     1.690    -0.449    -0.000
9     2.975    -0.844    -0.014
9     2.381     1.803    -0.009
9    -0.163     2.618    -0.020
Fc1c(F)c(F)c2c(c1F)n[nH]c2
9    -2.294     1.558     0.010
6    -1.196     0.807     0.000
6    -1.350    -0.588    -0.009
9    -2.597    -1.074    -0.038
6    -0.286    -1.403     0.009
9    -0.457    -2.731     0.040
6     0.997    -0.853    -0.011
6     1.157     0.550    -0.026
6     0.031     1.381    -0.001
9     0.177     2.705     0.030
7     2.448     0.897    -0.023
7     3.138    -0.276    -0.005
6     2.311    -1.342     0.007
Fc1c(F)c(F)c2c(c1F)[nH]nc2
9    -2.356     1.515    -0.015
6    -1.232     0.781    -0.008
6    -1.349    -0.615    -0.007
9    -2.572    -1.156     0.005
6    -0.236    -1.421     0.003
9    -0.433    -2.741     0.004
6     1.032    -0.829     0.007
6     1.131     0.578     0.007
6    -0.016     1.390     0.006
9     0.066     2.729     0.016
7     2.455     0.905    -0.009
7     3.230    -0.210    -0.012
6     2.415    -1.244     0.001
Fc1c(F)c(F)c2c(c1F)[nH]cn2
9    -2.511    -1.170     0.001
6    -1.341    -0.609    -0.008
6    -1.225     0.791     0.017
9    -2.326     1.475    -0.029
6    -0.020     1.413     0.022
9     0.097     2.719     0.019
6     1.135     0.625    -0.002
6     1.010    -0.778    -0.039
6    -0.224    -1.397    -0.033
9    -0.298    -2.759     0.049
7     2.286    -1.247    -0.035
6     3.101    -0.168    -0.004
7     2.458     0.993     0.023
F[B-]1(F)OCC(=[N+]2CCOCC2)O1
9    -3.197     0.529     0.884
5    -2.314     0.164    -0.098
9    -2.615     0.834    -1.272
8    -2.169    -1.257    -0.260
6    -0.847    -1.701    -0.121
6    -0.096    -0.405     0.260
7     1.170    -0.244     0.522
6     1.733     1.096     0.817
6     2.752     1.423    -0.264
8     3.769     0.429    -0.350
6     3.210    -0.854    -0.639
6     2.220    -1.274     0.433
8    -0.896     0.600     0.316
FC1(F)C=CC(C(C=C1)(F)F)(F)F
9    -2.849    -0.706    -0.785
6    -1.973    -0.015    -0.017
9    -2.749     0.727     0.834
6    -1.262     0.987    -0.908
6     0.024     1.320    -0.909
6     1.109     0.744    -0.083
6     1.145    -0.752     0.077
6     0.029    -1.382     0.833
6    -1.256    -1.047     0.835
9     1.257    -1.274    -1.175
9     2.302    -1.078     0.715
9     1.122     1.301     1.179
9     2.298     1.121    -0.659
Cn1cnc2c1c1cc[nH]c1nc2
6    -1.896     2.466     0.035
7    -1.790     1.012     0.009
6    -2.824     0.127    -0.060
7    -2.458    -1.135    -0.046
6    -1.074    -1.077     0.016
6    -0.643     0.250     0.042
6     0.739     0.557     0.025
6     1.603     1.688     0.002
6     2.895     1.222    -0.035
7     2.879    -0.169    -0.047
6     1.558    -0.582     0.010
7     1.177    -1.871     0.039
6    -0.134    -2.129     0.018
Cn1cnc2c1c(=O)[nH]c(=O)n2C
6    -3.364    -0.412     0.051
7    -2.112     0.356     0.005
6    -1.997     1.682    -0.017
7    -0.712     2.088    -0.022
6    -0.011     0.933     0.002
6    -0.825    -0.161     0.022
6    -0.342    -1.491    -0.011
8    -1.014    -2.520    -0.045
7     1.071    -1.532     0.001
6     1.937    -0.433     0.015
8     3.142    -0.586     0.022
7     1.361     0.817     0.009
6     2.225     2.002    -0.023
Cn1c2ccccc2c2c1scc2
6    -0.295     2.726     0.024
7    -0.070     1.289    -0.020
6     1.168     0.627    -0.023
6     2.439     1.181    -0.006
6     3.518     0.302     0.016
6     3.322    -1.082     0.020
6     2.050    -1.626     0.001
6     0.951    -0.773    -0.018
6    -0.479    -0.959    -0.011
6    -1.026     0.335    -0.011
16    -2.735     0.396     0.007
6    -2.773    -1.372     0.005
6    -1.495    -1.920     0.009
Cn1c2-c(ssn2)c(c(=S)c1=N)F
6     0.040     3.156     0.033
7     0.275     1.708     0.014
6    -0.805     0.868    -0.017
6    -0.583    -0.554     0.015
16    -2.011    -1.498     0.072
16    -3.226     0.196    -0.065
7    -2.028     1.330    -0.057
6     0.687    -1.040     0.014
6     1.814    -0.222    -0.011
16     3.370    -0.823    -0.078
6     1.596     1.220     0.031
7     2.526     2.119     0.100
9     0.843    -2.382     0.038
Cn1c2-c(s[se]n2)c(c(=S)c1=N)F
6     0.659    -3.116     0.061
7     0.862    -1.659     0.034
6    -0.239    -0.824     0.011
6     0.014     0.604     0.050
16    -1.387     1.615     0.062
34    -2.808    -0.105    -0.045
7    -1.447    -1.324    -0.050
6     1.287     1.104     0.067
6     2.401     0.271     0.006
16     3.988     0.844    -0.145
6     2.200    -1.187     0.042
7     3.124    -2.100     0.091
9     1.411     2.026     0.119
Cn1c(=O)n(C)c2c(c1=O)[nH]cn2
6     2.712    -1.299     0.068
7     1.396    -0.646    -0.007
6     1.406     0.749    -0.005
8     2.464     1.377    -0.017
7     0.200     1.393    -0.017
6     0.166     2.859     0.004
6    -0.962     0.652     0.001
6    -0.945    -0.719    -0.000
6     0.254    -1.470    -0.012
8     0.345    -2.703    -0.029
7    -2.282    -1.089     0.000
6    -2.984     0.056     0.021
7    -2.219     1.146     0.010
Cn1c(=O)[nH]c2c(c1=O)cccn2
6     3.031     0.936    -0.018
7     1.674     0.376     0.023
6     1.598    -1.020     0.005
8     2.604    -1.715    -0.032
7     0.344    -1.553     0.022
6    -0.830    -0.800     0.018
6    -0.725     0.582     0.016
6     0.574     1.225     0.009
8     0.734     2.457     0.003
6    -1.911     1.313    -0.018
6    -3.119     0.636    -0.020
6    -3.116    -0.762    -0.013
7    -1.974    -1.479     0.007
Clc1nc[n+]2c(c1)C=CO[B-]2(F)F
17    -3.843     0.022     0.006
6    -2.119    -0.042     0.003
7    -1.598    -1.273    -0.033
6    -0.286    -1.315    -0.027
7     0.534    -0.251    -0.005
6     0.002     1.000     0.010
6    -1.393     1.107     0.019
6     0.870     2.113     0.001
6     2.215     1.979    -0.045
8     2.780     0.787    -0.066
5     2.109    -0.483     0.004
9     2.428    -1.245    -1.070
9     2.437    -1.123     1.163
Clc1ccc2c(c1)S(=O)(=O)N=CN2
17    -3.731     0.703     0.033
6    -2.191    -0.109     0.034
6    -2.153    -1.491    -0.084
6    -0.940    -2.138    -0.088
6     0.254    -1.399    -0.007
6     0.182    -0.029     0.066
6    -1.046     0.631     0.103
16     1.692     0.850    -0.046
8     1.668     1.979     0.853
8     1.889     1.184    -1.424
7     2.787    -0.152     0.483
6     2.674    -1.450     0.249
7     1.481    -2.051    -0.041
Clc1ccc2c(c1)NCNS2(=O)=O
17     4.087    -0.001     0.029
6     2.368    -0.192     0.004
6     1.770    -1.443    -0.003
6     0.384    -1.509     0.036
6    -0.391    -0.365     0.008
6     0.243     0.874    -0.062
6     1.630     0.973    -0.067
7    -0.467     2.090    -0.149
6    -1.888     2.070     0.197
7    -2.617     1.009    -0.491
16    -2.146    -0.476     0.014
8    -2.587    -0.630     1.363
8    -2.559    -1.433    -0.978
Clc1ccc2c(c1)NC=NS2(=O)=O
17    -4.073     0.021    -0.028
6    -2.380    -0.183     0.010
6    -1.787    -1.467     0.088
6    -0.391    -1.530     0.114
6     0.400    -0.377     0.081
6    -0.216     0.900    -0.019
6    -1.643     0.959    -0.048
7     0.513     2.060     0.013
6     1.881     2.096     0.166
7     2.668     1.042     0.213
16     2.131    -0.463    -0.038
8     2.473    -0.821    -1.379
8     2.603    -1.313     1.025
Clc1ccc2c(c1)C[C@H]1ON2CC1
17     3.726    -0.317    -0.136
6     2.042     0.075    -0.003
6     1.671     1.379     0.063
6     0.321     1.678     0.180
6    -0.605     0.665     0.206
6    -0.218    -0.663     0.138
6     1.133    -0.949     0.043
6    -1.252    -1.737     0.217
6    -2.627    -1.144     0.128
8    -2.673    -0.010     1.014
7    -1.998     1.042     0.297
6    -2.634     0.961    -1.039
6    -2.938    -0.531    -1.230
Clc1ccc2c(c1)C(C)(C)CCO2
17     3.478    -0.486     0.020
6     1.851     0.146     0.000
6     1.680     1.514    -0.049
6     0.386     2.029    -0.060
6    -0.703     1.133     0.002
6    -0.518    -0.244     0.022
6     0.791    -0.728     0.024
6    -1.715    -1.188    -0.013
6    -1.508    -2.393     0.907
6    -1.904    -1.693    -1.461
6    -2.929    -0.440     0.504
6    -3.120     0.960    -0.047
8    -1.934     1.756     0.083
Clc1cc2[nH]ccc(=O)c2cc1F
17    -3.266     0.741     0.014
6    -1.593     0.357     0.013
6    -0.650     1.346     0.016
6     0.713     0.995     0.017
7     1.709     1.975    -0.015
6     3.002     1.611    -0.054
6     3.428     0.310    -0.033
6     2.487    -0.757     0.019
8     2.805    -1.967     0.036
6     1.081    -0.361     0.033
6     0.091    -1.346     0.028
6    -1.218    -0.987     0.000
9    -2.169    -1.920    -0.070
Clc1c2s[se+]nc2[nH+]c2c1[s+][se]n2
17     0.000    -2.853    -0.059
6     0.000    -1.125    -0.090
6    -1.202    -0.455    -0.085
16    -2.732    -1.252     0.031
34    -3.806     0.712     0.092
7    -2.291     1.682    -0.118
6    -1.216     0.975    -0.164
7    -0.000     1.632    -0.286
6     1.215     0.975    -0.164
6     1.202    -0.455    -0.085
16     2.732    -1.252     0.031
34     3.806     0.712     0.092
7     2.291     1.682    -0.118
Clc1c2[se][se+]nc2[nH+]c2c1[se][se+]n2
17     0.000     2.610    -0.090
6    -0.000     0.880    -0.105
6     1.206     0.203    -0.101
34     2.854     1.079     0.031
34     3.870    -1.055     0.080
7     2.311    -1.977    -0.095
6     1.235    -1.243    -0.163
7    -0.000    -1.900    -0.293
6    -1.235    -1.243    -0.163
6    -1.206     0.203    -0.101
34    -2.854     1.079     0.031
34    -3.870    -1.055     0.080
7    -2.311    -1.977    -0.095
Clc1c(Cl)c(Cl)c2c(c1Cl)CCC2
17     1.600     2.331     0.112
6     0.717     0.857     0.008
6    -0.690     0.876    -0.001
17    -1.524     2.380     0.025
6    -1.400    -0.321    -0.051
17    -3.138    -0.329    -0.075
6    -0.726    -1.532    -0.049
6     0.671    -1.547    -0.060
6     1.392    -0.358    -0.047
17     3.124    -0.415    -0.110
6     1.206    -2.962    -0.081
6    -0.052    -3.782     0.431
6    -1.299    -2.940    -0.009
ClC1=C(Cl)[C@@]2(C([C@@]1(Cl)CC2)(Cl)Cl)Cl
17    -2.664     1.402     0.122
6    -1.239     0.524    -0.096
6    -1.106    -0.779    -0.118
17    -2.270    -1.985     0.098
6     0.340    -1.089    -0.510
6     1.025     0.132     0.173
6     0.057     1.138    -0.469
17     0.299     2.814    -0.052
6     0.260     0.820    -1.983
6     0.489    -0.692    -2.012
17     2.720     0.347    -0.312
17     0.999     0.058     1.924
17     0.975    -2.654    -0.082
Cc1oc2c(c1)c(C)cc(c2C)C
6    -3.851     0.571     0.069
6    -2.451     0.108    -0.006
8    -1.499     1.110    -0.016
6    -0.271     0.481    -0.030
6    -0.412    -0.904    -0.022
6    -1.854    -1.108    -0.014
6     0.748    -1.695    -0.014
6     0.724    -3.201     0.021
6     1.964    -1.013    -0.010
6     2.074     0.390     0.000
6     0.929     1.185    -0.023
6     0.944     2.689    -0.015
6     3.453     1.017     0.065
Cc1oc2c(c1)c(C)c(c(c2)C)Cl
6     4.579     0.204    -0.008
6     3.098     0.254    -0.008
8     2.489    -0.981     0.030
6     1.136    -0.748     0.008
6     0.864     0.618    -0.015
6     2.177     1.247    -0.044
6    -0.468     1.059     0.004
6    -0.837     2.513     0.048
6    -1.433     0.049    -0.002
6    -1.154    -1.329    -0.004
6     0.171    -1.732     0.010
6    -2.257    -2.354    -0.005
17    -3.114     0.517    -0.009
Cc1oc2c(c1)c(C)c(c(c2)C)C
6     4.120     0.113    -0.010
6     2.645    -0.069    -0.001
8     1.932     1.088    -0.032
6     0.596     0.720    -0.003
6     0.454    -0.662     0.033
6     1.833    -1.155     0.059
6    -0.835    -1.208     0.006
6    -1.048    -2.697    -0.058
6    -1.923    -0.325     0.013
6    -1.731     1.075     0.010
6    -0.451     1.613    -0.012
6    -2.906     2.021     0.002
6    -3.327    -0.874     0.004
Cc1oc2c(c1)c(C)c(c(c2)C)Br
6    -5.212     0.436    -0.120
6    -3.734     0.369    -0.023
8    -3.210    -0.893     0.036
6    -1.846    -0.747     0.059
6    -1.485     0.602     0.028
6    -2.756     1.310    -0.027
6    -0.125     0.947     0.045
6     0.322     2.379     0.087
6     0.761    -0.129     0.017
6     0.399    -1.481     0.020
6    -0.947    -1.786     0.064
6     1.408    -2.601    -0.041
35     2.629     0.284    -0.023
Cc1nc2cc[n-][n+]2c2c1CCC2
6    -1.898    -2.647    -0.012
6    -0.889    -1.514     0.001
7     0.414    -1.838    -0.001
6     1.301    -0.824    -0.006
6     2.700    -0.763     0.030
6     3.028     0.620     0.024
7     1.937     1.414    -0.014
7     0.891     0.507    -0.025
6    -0.421     0.830    -0.019
6    -1.335    -0.202     0.000
6    -2.731     0.333     0.016
6    -2.529     1.883     0.039
6    -1.006     2.187    -0.026
Cc1ccc2c(c1)c(N)nc([nH+]2)N
6     4.070     0.508    -0.017
6     2.653    -0.028    -0.008
6     2.326    -1.475     0.006
6     1.004    -1.938     0.005
6    -0.025    -0.986     0.015
6     0.313     0.442     0.005
6     1.628     0.907    -0.007
6    -0.817     1.405    -0.004
7    -0.561     2.722     0.021
7    -2.076     0.898    -0.010
6    -2.325    -0.436    -0.008
7    -1.330    -1.366     0.017
7    -3.603    -0.883    -0.018
Cc1ccc2c(c1)C[C@H]1ON2CC1
6     4.047     0.591     0.316
6     2.627     0.171     0.090
6     2.302    -1.170    -0.033
6     0.993    -1.558    -0.205
6    -0.012    -0.614    -0.243
6     0.286     0.731    -0.150
6     1.608     1.103     0.008
6    -0.831     1.739    -0.226
6    -2.164     1.041    -0.117
8    -2.145    -0.086    -1.019
7    -1.374    -1.084    -0.314
6    -1.984    -1.062     1.046
6    -2.412     0.407     1.239
Cc1ccc2c(c1)COC(O2)(C)C
6    -4.222    -0.532    -0.198
6    -2.777    -0.129    -0.040
6    -2.424     1.205     0.061
6    -1.102     1.638     0.126
6    -0.109     0.655     0.136
6    -0.418    -0.694     0.099
6    -1.751    -1.079    -0.014
6     0.690    -1.713     0.165
8     1.937    -1.103     0.561
6     2.199     0.108    -0.136
8     1.210     1.091     0.226
6     3.506     0.628     0.398
6     2.217    -0.071    -1.646
Cc1cc(C)c2c(c1)oc(=O)cc2
6    -3.356    -2.045    -0.006
6    -2.219    -1.060    -0.001
6    -2.468     0.311     0.036
6    -1.481     1.276     0.028
6    -1.958     2.711     0.092
6    -0.121     0.865    -0.023
6     0.099    -0.523    -0.032
6    -0.908    -1.467    -0.028
8     1.369    -1.072    -0.056
6     2.491    -0.300     0.016
8     3.552    -0.866     0.137
6     2.289     1.113    -0.095
6     1.077     1.702    -0.095
Cc1cc(=O)n(c2c1cccc2)C
6     0.271     3.146    -0.002
6    -0.199     1.715     0.023
6    -1.519     1.388     0.033
6    -1.984     0.012    -0.011
8    -3.187    -0.277    -0.063
7    -1.013    -0.971     0.022
6     0.353    -0.683     0.006
6     0.784     0.656     0.009
6     2.164     0.908    -0.005
6     3.078    -0.118    -0.016
6     2.636    -1.434    -0.022
6     1.295    -1.723    -0.014
6    -1.451    -2.365     0.056
Cc1c2CCCn2c2c1cccc2
6     0.533     2.944     0.032
6     0.383     1.457    -0.007
6     1.373     0.525    -0.040
6     2.869     0.467     0.060
6     3.153    -1.037    -0.188
6     1.835    -1.784     0.250
7     0.843    -0.759    -0.069
6    -0.534    -0.682    -0.005
6    -0.851     0.708     0.009
6    -2.197     1.088     0.018
6    -3.178     0.114    -0.003
6    -2.843    -1.250    -0.023
6    -1.527    -1.664    -0.024
C[n+]1c2[N-][SeH+]Sc2cc2c1n[se][s+]2
6    -0.030     2.702    -0.029
7     0.013     1.235    -0.022
6    -1.207     0.563    -0.008
7    -2.301     1.273     0.004
34    -3.876     0.306     0.009
16    -2.771    -1.656    -0.008
6    -1.182    -0.883    -0.009
6     0.023    -1.571    -0.008
6     1.223    -0.870    -0.007
6     1.243     0.576    -0.007
7     2.340     1.281     0.004
34     3.874     0.325     0.008
16     2.727    -1.747    -0.003
C[Si]1(C)c2cscc2-c2c1scc2
6    -0.480    -2.720    -1.477
14    -0.335    -1.639     0.009
6    -0.727    -2.611     1.537
6     1.230    -0.602     0.045
6     2.594    -0.832     0.021
16     3.427     0.674    -0.006
6     2.000     1.669    -0.025
6     0.908     0.812     0.022
6    -0.548     1.078     0.003
6    -1.351    -0.052    -0.054
16    -3.008     0.361    -0.058
6    -2.667     2.056     0.034
6    -1.293     2.271     0.041
C[Si]1(C)[Si@@H]2CCCC[Si@H]1CCCC2
6    -1.379    -2.751     0.299
14     0.069    -1.545     0.149
6     1.658    -2.584     0.198
14     0.013    -0.292    -1.828
6     1.556     0.806    -1.933
6     1.832     1.807    -0.808
6     2.389     1.213     0.495
6     1.472     1.239     1.719
14    -0.009     0.063     1.851
6    -1.633     1.053     1.763
6    -1.993     1.762     0.453
6    -2.492     0.850    -0.682
6    -1.580     0.752    -1.907
C[Si]1(C)O[Si](c2c1cccc2)(C)C
6     1.313    -2.417     1.514
14     0.916    -1.436    -0.001
6     1.209    -2.450    -1.525
8     1.798    -0.033    -0.038
14     0.979     1.404    -0.009
6    -0.781     0.725     0.025
6    -0.811    -0.690     0.025
6    -2.042    -1.361     0.016
6    -3.244    -0.644    -0.003
6    -3.203     0.757     0.007
6    -1.995     1.434     0.029
6     1.409     2.369     1.518
6     1.319     2.396    -1.534
C[Si]1(C)C[Si](c2c1cccc2)(C)C
6    -1.096    -2.938    -1.233
14    -0.999    -1.486    -0.062
6    -1.508    -2.058     1.647
6    -2.006     0.014    -0.590
14    -0.981     1.500    -0.080
6     0.726     0.696     0.036
6     0.734    -0.722    -0.023
6     1.963    -1.396    -0.024
6     3.198    -0.722     0.036
6     3.154     0.678     0.127
6     1.956     1.375     0.124
6    -0.968     2.877    -1.348
6    -1.523     2.162     1.580
C[N+]1(C)N=CO[SiH2-2]21OC=N[N+]2(C)C
6    -2.555    -1.572     0.271
7    -2.049    -0.177     0.400
6    -2.933     0.527     1.367
7    -2.314     0.446    -0.905
6    -1.251     1.115    -1.252
8    -0.174     1.215    -0.512
14     0.008    -0.024     0.785
8     0.191    -1.215    -0.552
6     1.263    -1.060    -1.295
7     2.288    -0.342    -0.947
7     2.040     0.164     0.412
6     2.548     1.561     0.394
6     2.930    -0.620     1.309
C[C@]12CCCC[C@H]2[C@](CCC1)(C)O
6     0.811    -1.266    -1.575
6     0.662    -0.948    -0.067
6     2.053    -0.960     0.573
6     2.951     0.161     0.103
6     2.371     1.558     0.294
6     0.940     1.582    -0.262
6     0.062     0.442     0.246
6    -1.431     0.619    -0.055
6    -2.218    -0.505     0.596
6    -1.689    -1.874     0.249
6    -0.229    -1.999     0.602
6    -1.782     0.768    -1.531
8    -1.877     1.818     0.621
C[C@H]1CC(C)(C)Sc2c1cccc2
6     0.165     2.848     0.379
6     0.203     1.697    -0.649
6     1.654     1.119    -0.696
6     2.003    -0.083     0.190
6     1.868     0.187     1.685
6     3.419    -0.550    -0.122
16     0.915    -1.457    -0.327
6    -0.669    -0.709    -0.124
6    -0.883     0.667    -0.287
6    -2.201     1.118    -0.142
6    -3.256     0.267     0.155
6    -3.015    -1.102     0.310
6    -1.728    -1.570     0.173
C[C@H]1CC(C)(C)Oc2c1cccc2
6     0.022    -2.925    -0.457
6     0.381    -1.645     0.319
6     1.646    -1.062    -0.324
6     1.972     0.381     0.039
6     2.332     0.580     1.505
6     3.080     0.908    -0.849
8     0.832     1.231    -0.259
6    -0.427     0.737    -0.073
6    -0.729    -0.607     0.169
6    -2.073    -0.955     0.230
6    -3.095    -0.031     0.092
6    -2.765     1.297    -0.114
6    -1.453     1.682    -0.191
C[C@@H]1OC[C@@H]2[C@@H](O1)[C@H](O)[C@H](CO2)O
6    -3.626     1.319     0.122
6    -2.458     0.474    -0.311
8    -2.628    -0.832     0.211
6    -1.557    -1.710    -0.201
6    -0.250    -1.131     0.268
6    -0.114     0.303    -0.249
8    -1.246     1.065     0.200
6     1.174     0.890     0.240
8     1.311     2.232    -0.243
6     2.313     0.000    -0.276
6     2.098    -1.454     0.194
8     0.819    -1.924    -0.244
8     3.563     0.442     0.235
C[C@@H]1C[C@@]2(C)CNC(=O)[C@@](C1)(C2)C
6     1.951    -2.694    -0.594
6     1.064    -1.426    -0.637
6     1.921    -0.208    -0.243
6     1.180     1.053     0.219
6     2.236     2.037     0.750
6     0.415     1.741    -0.906
7    -0.865     1.112    -1.201
6    -1.556     0.258    -0.445
8    -2.703    -0.097    -0.748
6    -0.829    -0.326     0.765
6    -0.098    -1.601     0.344
6     0.191     0.678     1.303
6    -1.866    -0.679     1.839
C[C@@H]1CC[C@@H]2[C@@H](C1)OCNC2(C)C
6    -4.078     0.150     0.159
6    -2.660    -0.135    -0.308
6    -2.087    -1.365     0.388
6    -0.639    -1.640    -0.007
6     0.255    -0.435     0.295
6    -0.287     0.793    -0.407
6    -1.740     1.070    -0.034
8     0.456     1.987    -0.073
6     1.727     1.803     0.471
7     2.421     0.656    -0.134
6     1.758    -0.706    -0.037
6     2.419    -1.485     1.099
6     1.904    -1.461    -1.365
C[C@@H]1CC(C)(C)Oc2c1cccc2
6     0.014    -2.900     0.522
6     0.377    -1.652    -0.316
6     1.658    -1.061     0.298
6     1.970     0.378    -0.068
6     2.241     0.623    -1.536
6     3.119     0.883     0.775
8     0.838     1.212     0.323
6    -0.425     0.727     0.117
6    -0.720    -0.604    -0.172
6    -2.068    -0.948    -0.293
6    -3.078    -0.019    -0.155
6    -2.760     1.294     0.126
6    -1.443     1.665     0.273
CN1c2ccccc2C2(C1=O)CC2
6    -0.706     2.782     0.131
7    -0.525     1.348    -0.020
6     0.722     0.692     0.003
6     1.971     1.262     0.008
6     3.056     0.396    -0.009
6     2.900    -0.970    -0.023
6     1.626    -1.531    -0.020
6     0.527    -0.690    -0.017
6    -0.939    -0.911    -0.023
6    -1.544     0.445    -0.084
8    -2.733     0.731    -0.116
6    -1.670    -2.114    -0.627
6    -1.689    -1.907     0.840
CN1c2ccccc2C(C1=C)(C)C
6     1.058     2.694    -0.008
7     0.796     1.219    -0.017
6    -0.471     0.732    -0.016
6    -1.770     1.375     0.059
6    -2.925     0.717     0.005
6    -2.877    -0.718    -0.031
6    -1.607    -1.425    -0.043
6    -0.494    -0.639    -0.002
6     0.937    -1.078     0.022
6     1.716     0.236     0.026
6     3.025     0.522    -0.070
6     1.250    -1.882     1.326
6     1.230    -1.953    -1.248
CN1C[C@]2(C)CN([P@@]1(=N)N(C2)C)C
6    -0.676    -2.803    -0.207
7    -0.165    -1.497     0.127
6     1.269    -1.398     0.370
6     1.741     0.022     0.095
6     3.264     0.112     0.177
6     1.105     0.961     1.120
7    -0.369     0.882     1.100
15    -0.983    -0.086    -0.113
7    -2.504    -0.130    -0.106
7    -0.191     0.551    -1.452
6     1.285     0.414    -1.322
6    -0.616     1.893    -1.831
6    -1.072     1.246     2.276
CN1CCCNc2c1cccc2C
6    -2.324    -1.986     0.572
7    -1.623    -0.729     0.329
6    -2.463     0.212    -0.421
6    -1.719     1.357    -1.073
6    -1.070     2.303    -0.094
7    -0.109     1.597     0.789
6     0.528     0.398     0.314
6    -0.245    -0.773     0.118
6     0.426    -1.942    -0.228
6     1.789    -1.941    -0.396
6     2.526    -0.771    -0.284
6     1.897     0.423     0.059
6     2.676     1.708     0.128
CN1C=Cc2c(S1(=O)=O)cccc2
6     1.929    -0.803    -1.835
7     1.723    -0.741    -0.372
6     1.196    -1.945     0.218
6    -0.131    -2.021     0.432
6    -1.074    -0.941     0.178
6    -0.622     0.372     0.010
16     1.094     0.639     0.251
8     1.518     1.730    -0.562
8     1.359     0.648     1.650
6    -1.475     1.418    -0.262
6    -2.829     1.165    -0.364
6    -3.299    -0.096    -0.157
6    -2.458    -1.159     0.095
CN1C=C([O-])c2c(S1(=O)=O)ccs2
6     2.178    -1.145    -1.717
7     1.654    -0.981    -0.355
6     0.681    -1.960     0.086
6    -0.675    -1.639     0.152
8    -1.609    -2.449     0.438
6    -1.030    -0.227    -0.057
6    -0.186     0.848    -0.039
16     1.494     0.500     0.264
8     2.340     1.388    -0.464
8     1.662     0.418     1.674
6    -0.832     2.091    -0.149
6    -2.166     1.926    -0.245
16    -2.651     0.289    -0.194
CCC#Cc1c(N)nc([nH+]c1C)N
6     4.757    -0.680     0.639
6     4.147     0.401    -0.277
6     2.693     0.351    -0.207
6     1.506     0.326    -0.150
6     0.082     0.198    -0.081
6    -0.490    -1.103    -0.080
7     0.271    -2.197    -0.191
7    -1.823    -1.297     0.004
6    -2.602    -0.195     0.079
7    -2.157     1.078     0.084
6    -0.831     1.270     0.006
6    -0.360     2.694     0.028
7    -3.925    -0.381     0.141
CC=C1C(=O)N(C)C(=O)N(C1=O)C
6    -3.641     0.099     0.074
6    -2.446     0.985    -0.012
6    -1.110     0.480    -0.020
6    -0.010     1.408    -0.023
8    -0.116     2.635    -0.048
7     1.277     0.873     0.014
6     2.394     1.829     0.067
6     1.576    -0.470     0.005
8     2.726    -0.874     0.005
7     0.504    -1.327    -0.015
6    -0.848    -0.943    -0.015
8    -1.695    -1.826    -0.003
6     0.789    -2.772    -0.014
CC1=CS/C(=C/2\SC(=C(S2)C)C)/S1
6     4.539    -1.205     0.672
6     3.367    -0.346     0.309
6     3.244     0.974     0.440
16     1.728     1.705    -0.143
6     0.891     0.178    -0.232
6    -0.444     0.060    -0.177
16    -1.519     1.436    -0.118
6    -2.984     0.497     0.181
6    -2.874    -0.838     0.160
16    -1.272    -1.491    -0.168
6    -3.966    -1.823     0.330
6    -4.234     1.311     0.387
16     1.984    -1.203    -0.346
CC1=CC[C@H]2[C@@H](C1)C(=O)N(C2=O)C
6    -2.810    -0.694    -1.414
6    -2.065     0.181    -0.450
6    -1.485     1.333    -0.771
6    -0.692     2.082     0.265
6     0.284     1.123     0.982
6    -0.359    -0.230     1.311
6    -1.874    -0.270     0.993
6     0.390    -1.228     0.451
8     0.145    -2.423     0.336
7     1.408    -0.583    -0.200
6     1.432     0.787     0.062
8     2.245     1.547    -0.415
6     2.354    -1.237    -1.091
CC1=C(C)CP[P-](=c2[nH]cc[nH]2)C1
6     2.930    -2.284     0.494
6     2.259    -1.084    -0.118
6     2.809     0.115    -0.347
6     4.229     0.480     0.003
6     1.966     1.202    -0.976
15     0.507     1.780     0.034
15    -0.130    -0.229     0.765
6    -1.868    -0.214     0.130
7    -2.832     0.536     0.709
6    -4.055     0.257     0.133
6    -3.843    -0.686    -0.807
7    -2.489    -0.972    -0.797
6     0.804    -1.278    -0.469
CC1(C)c2ccsc2-c2c1ccs2
6    -0.009    -2.729     1.202
6     0.003    -1.763    -0.022
6     0.028    -2.603    -1.318
6    -1.165    -0.795     0.005
6    -2.582    -0.890     0.060
6    -3.183     0.341     0.044
16    -2.017     1.636    -0.013
6    -0.735     0.517    -0.011
6     0.734     0.514    -0.013
6     1.165    -0.791    -0.003
6     2.575    -0.889     0.060
6     3.156     0.346     0.059
16     2.021     1.639    -0.011
CC1(C)[C@H]2C[C@@H]1c1c(C2)nccc1
6    -1.554     0.314     1.871
6    -1.898     0.235     0.396
6    -3.337     0.743     0.213
6    -1.642    -1.098    -0.371
6    -1.373    -0.221    -1.626
6    -0.932     0.884    -0.627
6     0.494     0.597    -0.273
6     0.810    -0.739     0.016
6    -0.321    -1.743     0.060
7     2.057    -1.167     0.268
6     3.039    -0.242     0.252
6     2.801     1.109     0.014
6     1.515     1.522    -0.239
CC1(C)[C@H]2C[C@@H]1c1c(C2)ccnc1
6    -3.268     0.887     0.342
6    -1.850     0.309     0.424
6    -1.397     0.391     1.873
6    -1.741    -1.053    -0.326
6    -1.490    -0.239    -1.616
6    -0.916     0.855    -0.690
6     0.484     0.471    -0.373
6     0.727    -0.858     0.010
6    -0.455    -1.800     0.051
6     2.012    -1.205     0.354
6     3.032    -0.262     0.343
7     2.823     1.007    -0.020
6     1.570     1.330    -0.369
CC1(C)[C@@H]2C[C@H]1c1c(C2)nccc1
6    -1.351    -0.260     1.890
6    -1.821    -0.241     0.467
6    -3.263    -0.778     0.447
6    -1.669     1.053    -0.374
6    -1.517     0.159    -1.622
6    -0.951    -0.909    -0.646
6     0.489    -0.576    -0.376
6     0.786     0.752    -0.058
6    -0.342     1.792    -0.132
7     1.999     1.148     0.337
6     2.991     0.239     0.372
6     2.794    -1.079     0.001
6     1.522    -1.491    -0.363
CC1(C)[C@@H]2C[C@H]1c1c(C2)ccnc1
6     3.282    -0.884    -0.268
6     1.852    -0.314    -0.431
6     1.390    -0.515    -1.856
6     1.727     1.074     0.249
6     1.495     0.347     1.599
6     0.918    -0.818     0.738
6    -0.505    -0.453     0.383
6    -0.734     0.848    -0.011
6     0.436     1.775    -0.154
6    -2.033     1.217    -0.347
6    -3.004     0.249    -0.346
7    -2.804    -1.022     0.030
6    -1.553    -1.335     0.410
CC1(C)[C@@H]2CC[C@@]1(C)c1c2c[nH]n1
6    -0.951    -0.144     2.093
6    -1.301     0.186     0.643
6    -2.816     0.312     0.563
6    -0.523     1.445     0.094
6    -0.922     1.391    -1.392
6    -1.003    -0.103    -1.695
6    -0.684    -0.839    -0.374
6    -1.068    -2.276    -0.275
6     0.742    -0.500    -0.132
6     0.880     0.899     0.123
6     2.182     1.098     0.333
7     2.800    -0.126     0.147
7     1.886    -1.133    -0.131
CC1(C)O[C@@H]2[C@H](O1)[C@@H]1[C@H](O2)CCO1
6    -2.727    -0.660    -1.307
6    -2.243     0.116    -0.112
6    -3.337     0.885     0.578
8    -1.645    -0.763     0.855
6    -0.281    -0.541     0.891
6    -0.082     0.852     0.295
8    -1.203     0.987    -0.552
6     1.209     0.725    -0.503
6     1.456    -0.800    -0.639
8     0.391    -1.453     0.015
6     2.839    -1.005     0.042
6     3.409     0.385     0.034
8     2.275     1.261     0.223
CC1(C)NC(c2c1cccc2)(C)C
6    -1.233     2.285     1.119
6    -1.028     1.246     0.022
6    -1.396     1.820    -1.347
7    -1.773     0.004     0.416
6    -1.031    -1.236     0.016
6     0.375    -0.695     0.018
6     0.380     0.686     0.013
6     1.571     1.381    -0.018
6     2.754     0.691    -0.034
6     2.752    -0.686    -0.012
6     1.566    -1.399     0.011
6    -1.388    -1.797    -1.362
6    -1.253    -2.302     1.088
CC1(C)N=Cc2c(C1)cc(cc2)Cl
6     3.920     1.364    -0.295
6     2.663     0.606     0.131
6     2.361     0.966     1.614
7     2.823    -0.843    -0.074
6     1.841    -1.665    -0.236
6     0.457    -1.149    -0.151
6     0.281     0.253    -0.461
6     1.510     1.078    -0.784
6    -0.989     0.802    -0.378
6    -2.045    -0.034    -0.018
6    -1.895    -1.394     0.250
6    -0.618    -1.954     0.209
17    -3.652     0.714     0.070
CC1(C)CCc2c(O1)cc(cc2)O
6     3.281     1.289    -0.678
6     2.312     0.378     0.038
6     2.589     0.311     1.517
6     2.268    -0.987    -0.629
6     1.162    -1.876    -0.064
6    -0.146    -1.089    -0.005
6    -0.136     0.313    -0.049
8     1.005     1.049    -0.124
6    -1.307     1.040    -0.064
6    -2.529     0.400    -0.004
6    -2.595    -1.010     0.036
6    -1.377    -1.702     0.050
8    -3.648     1.154     0.013
CC1(C)C=Cc2c(O1)cccc2O
6     2.416     0.066    -1.595
6     2.208    -0.080    -0.092
6     3.490     0.192     0.674
6     1.626    -1.432     0.229
6     0.305    -1.619     0.279
6    -0.589    -0.480     0.104
6    -0.038     0.803     0.159
8     1.294     0.983     0.344
6    -0.833     1.953     0.104
6    -2.195     1.812    -0.055
6    -2.804     0.544    -0.139
6    -1.980    -0.602    -0.033
8    -2.498    -1.851    -0.069
C=C1[C@@H]2CO[C@@H](O2)c2c1cccc2
6     0.747    -2.785    -0.051
6     0.668    -1.463    -0.056
6     1.891    -0.598    -0.123
6     2.055     0.266     1.166
8     1.478     1.526     0.792
6     0.855     1.307    -0.469
8     1.713     0.401    -1.130
6    -0.513     0.695    -0.261
6    -0.594    -0.678    -0.012
6    -1.838    -1.239     0.259
6    -2.975    -0.449     0.261
6    -2.889     0.902    -0.001
6    -1.657     1.476    -0.263
C=C1Cn2c(C1)cc1c2cccc1
6     4.118    -0.822     0.082
6     2.905    -0.281     0.009
6     1.699    -1.231    -0.120
7     0.608    -0.273    -0.004
6     0.959     1.042    -0.015
6     2.444     1.157     0.017
6    -0.164     1.848    -0.019
6    -1.290     0.932    -0.006
6    -0.764    -0.380    -0.008
6    -1.560    -1.535     0.004
6    -2.912    -1.359     0.027
6    -3.452    -0.101     0.033
6    -2.692     1.049     0.000
C=C1CSc2c(NC1=O)cccc2
6     3.538    -0.473    -0.486
6     2.218    -0.315    -0.438
6     1.248    -1.381    -0.836
16     0.092    -1.799     0.480
6    -1.131    -0.588     0.145
6    -0.835     0.768     0.034
7     0.437     1.348     0.216
6     1.742     0.998     0.110
8     2.576     1.833     0.457
6    -1.877     1.667    -0.204
6    -3.176     1.229    -0.308
6    -3.468    -0.107    -0.184
6    -2.447    -1.007     0.025
C=C1CC[C@@H]2[C@](C1)(C)CCC[C@H]2C
6    -3.609     0.198    -0.355
6    -2.456    -0.040     0.261
6    -1.966    -1.421     0.508
6    -0.653    -1.650    -0.250
6     0.389    -0.601     0.145
6    -0.109     0.859    -0.041
6    -1.477     1.023     0.717
6    -0.314     1.232    -1.516
6     0.925     1.810     0.595
6     2.349     1.592     0.088
6     2.780     0.146     0.266
6     1.838    -0.864    -0.400
6     2.304    -2.286    -0.020
C=C1CC(=O)Nc2c(N1)cccc2
6    -2.615    -2.108    -0.159
6    -1.544    -1.307     0.144
6    -1.654    -0.104     1.052
6    -1.661     1.103     0.121
8    -2.674     1.729    -0.151
7    -0.451     1.397    -0.440
6     0.761     0.693    -0.164
6     0.819    -0.708    -0.181
7    -0.318    -1.513    -0.388
6     2.058    -1.340    -0.040
6     3.213    -0.604     0.144
6     3.150     0.781     0.200
6     1.931     1.424     0.050
C=C1C=Cc2c(C1=O)c(O)ccc2
6     3.503     0.299    -0.001
6     2.187    -0.206     0.000
6     1.974    -1.616    -0.005
6     0.729    -2.148     0.000
6    -0.426    -1.296    -0.000
6    -0.263     0.108    -0.008
6     1.064     0.690    -0.001
8     1.215     1.969     0.015
6    -1.417     0.949    -0.005
8    -1.285     2.290    -0.010
6    -2.699     0.392     0.005
6    -2.828    -1.010     0.006
6    -1.731    -1.835     0.003
C=C1C(=O)Oc2c(C1=O)cccc2
6     2.966     1.079     0.057
6     1.715     0.492     0.014
6     1.674    -0.951     0.004
8     2.619    -1.698     0.009
8     0.432    -1.558    -0.023
6    -0.738    -0.827    -0.009
6    -0.754     0.561     0.015
6     0.521     1.291    -0.019
8     0.545     2.534    -0.069
6    -1.977     1.217     0.046
6    -3.148     0.511     0.050
6    -3.119    -0.868    -0.007
6    -1.931    -1.543    -0.040
C1Oc2c(C1)c1ccccc1cc2
6    -3.101    -1.073     0.134
8    -2.933     0.341    -0.070
6    -1.585     0.588    -0.005
6    -0.823    -0.530     0.015
6    -1.701    -1.748    -0.100
6     0.585    -0.424     0.028
6     1.446    -1.543     0.023
6     2.795    -1.374    -0.009
6     3.346    -0.094    -0.027
6     2.551     0.996     0.004
6     1.147     0.875     0.024
6     0.299     1.994     0.010
6    -1.053     1.879    -0.002
C1OCc2c(C1)oc1c2cccc1
6    -3.257     0.220    -0.483
8    -3.003    -0.955     0.287
6    -1.726    -1.561     0.035
6    -0.659    -0.503     0.015
6    -0.986     0.796     0.048
6    -2.347     1.361    -0.016
8     0.118     1.622     0.086
6     1.201     0.768     0.059
6     0.786    -0.561     0.005
6     1.760    -1.559    -0.078
6     3.089    -1.175    -0.099
6     3.460     0.159    -0.030
6     2.523     1.165     0.047
C1Nc2cccc3c2c(N1)ccc3
6     2.695    -0.091     0.402
7     2.001    -1.209    -0.205
6     0.623    -1.250    -0.056
6    -0.104    -2.409    -0.052
6    -1.504    -2.367     0.022
6    -2.174    -1.182     0.070
6    -1.464     0.037     0.046
6    -0.051     0.001     0.010
6     0.691     1.208    -0.025
7     2.076     1.128    -0.117
6     0.020     2.412    -0.045
6    -1.378     2.437    -0.022
6    -2.108     1.297     0.024
C1Cc2c(N1)c1ccccc1cc2
6    -3.080     1.144     0.314
6    -3.132    -0.345    -0.048
6    -1.667    -0.734    -0.041
6    -0.906     0.408    -0.142
7    -1.741     1.566    -0.176
6     0.512     0.402    -0.090
6     1.328     1.562     0.016
6     2.690     1.448     0.094
6     3.313     0.182     0.051
6     2.555    -0.954    -0.014
6     1.132    -0.880    -0.040
6     0.335    -2.049     0.041
6    -1.050    -2.011     0.063
C1C[C@@H]2[C@H](O1)c1ccccc1NC2
6    -2.657    -1.133     0.770
6    -2.556     0.373     0.688
6    -1.844     0.576    -0.644
6    -0.924    -0.647    -0.741
8    -1.434    -1.612     0.214
6     0.517    -0.372    -0.396
6     1.465    -1.387    -0.571
6     2.766    -1.193    -0.161
6     3.122    -0.020     0.475
6     2.202     0.998     0.627
6     0.894     0.839     0.160
7    -0.020     1.909     0.256
6    -1.053     1.887    -0.788
C1CN2CCCc3c2c(C1)ccc3
6    -2.373     1.457    -0.367
6    -2.476     0.017     0.066
7    -1.202    -0.682    -0.210
6    -1.265    -2.148    -0.029
6     0.034    -2.691     0.567
6     1.227    -2.200    -0.220
6     1.238    -0.695    -0.167
6     0.012     0.016    -0.069
6     0.057     1.403     0.138
6    -1.239     2.175     0.321
6     1.274     2.058     0.171
6     2.471     1.384    -0.005
6     2.440     0.021    -0.162
C1CCc2c(C1)sc1c2cncn1
6    -3.555    -0.178     0.432
6    -3.131    -1.450    -0.311
6    -1.683    -1.828     0.020
6    -0.778    -0.633    -0.035
6    -1.267     0.631    -0.065
6    -2.717     1.010    -0.011
16    -0.011     1.851    -0.063
6     1.217     0.629     0.003
6     0.654    -0.642    -0.004
6     1.608    -1.676    -0.024
7     2.905    -1.452     0.037
6     3.333    -0.168     0.078
7     2.538     0.906     0.036
C1CCc2c(C1)[nH]c1c2cccc1
6     3.531    -0.181    -0.157
6     3.012     1.149     0.458
6     1.684     1.641    -0.213
6     0.708     0.497    -0.107
6     1.102    -0.808    -0.061
6     2.496    -1.314    -0.018
7    -0.008    -1.628     0.019
6    -1.142    -0.844     0.038
6    -0.729     0.508    -0.036
6    -1.704     1.509    -0.041
6    -3.041     1.150     0.006
6    -3.422    -0.195     0.045
6    -2.486    -1.216     0.063
C1CC[C@]2(OC1)OC[C@H]1O[C@@H]2OC1
6     3.238    -0.060     0.112
6     2.594     1.137    -0.569
6     1.247     1.437     0.092
6     0.378     0.194     0.168
8     1.040    -0.893     0.764
6     2.296    -1.236     0.140
8     0.001    -0.114    -1.178
6    -0.992    -1.143    -1.278
6    -2.157    -0.797    -0.371
8    -1.671    -0.806     0.981
6    -0.906     0.393     1.023
8    -1.708     1.371     0.355
6    -2.583     0.663    -0.544
C1CC2=Nc3c(CN2C1)cccc3
6     3.591     0.046    -0.490
6     2.772     1.213     0.082
6     1.374     0.667     0.137
7     0.299     1.380     0.219
6    -0.916     0.659     0.110
6    -0.971    -0.744     0.119
6     0.298    -1.529     0.340
7     1.435    -0.683     0.028
6     2.785    -1.202    -0.080
6    -2.188    -1.379    -0.042
6    -3.360    -0.653    -0.192
6    -3.309     0.732    -0.208
6    -2.097     1.378    -0.065
C1CC2(C1)CCc1c(O2)cccc1
6    -3.466     0.359    -0.849
6    -2.999     0.607     0.624
6    -1.604     0.045     0.220
6    -1.992     0.213    -1.281
6    -1.367    -1.425     0.653
6     0.026    -1.958     0.136
6     1.060    -0.833     0.048
6     0.726     0.491     0.301
8    -0.515     0.855     0.622
6     1.683     1.503     0.215
6     2.977     1.173    -0.164
6     3.292    -0.161    -0.407
6     2.350    -1.153    -0.324
C1=NO[Si-2]23(O1)(ON=CO3)ON=CO2
6     1.544     1.991    -0.561
7     2.081     1.601     0.548
8     1.297     0.538     1.062
14    -0.021     0.012    -0.014
8     0.445     1.414    -1.034
8    -1.162     0.907     1.008
7    -2.512     0.856     0.545
6    -2.526     0.219    -0.578
8    -1.408    -0.278    -1.089
8    -0.249    -1.435     0.983
7     0.481    -2.565     0.536
6     1.082    -2.259    -0.559
8     0.994    -1.035    -1.059
C1=NN2[C@H](C1)c1ccccc1NC2
6    -2.231     1.068    -1.061
7    -2.347    -0.184    -0.776
7    -1.850    -0.393     0.532
6    -0.914     0.713     0.848
6    -1.547     1.855     0.034
6     0.516     0.411     0.423
6     1.492     1.402     0.472
6     2.791     1.165     0.039
6     3.113    -0.080    -0.474
6     2.171    -1.090    -0.524
6     0.864    -0.866    -0.059
7    -0.075    -1.868    -0.095
6    -1.274    -1.727     0.698
C1=NC2=NC=NC3=NC=NC(=N1)[C+]23
6     0.205     2.628     0.016
7     1.373     1.954    -0.013
6     1.270     0.605    -0.011
7     2.382    -0.170    -0.018
6     2.172    -1.498    -0.007
7     1.007    -2.167     0.018
6    -0.114    -1.397     0.018
7    -1.343    -1.978     0.018
6    -2.388    -1.126    -0.025
7    -2.376     0.212    -0.030
6    -1.149     0.793     0.002
7    -1.045     2.144     0.028
6     0.006    -0.000     0.003
C1=NC2=NC=NC3=NC=NC(=N1)N23
6    -1.915    -1.774    -0.003
7    -2.308    -0.496    -0.054
6    -1.330     0.418    -0.028
7    -1.626     1.694    -0.002
6    -0.583     2.549     0.081
7     0.728     2.230     0.013
6     1.020     0.948    -0.022
7     2.282     0.557    -0.058
6     2.515    -0.769    -0.013
7     1.577    -1.745     0.040
6     0.311    -1.358     0.027
7    -0.664    -2.252     0.036
7    -0.004    -0.000    -0.012
C1=Cc2c(C1)cc1c(c2)cccc1
6     3.680    -0.028     0.049
6     2.907    -1.133    -0.002
6     1.485    -0.726    -0.027
6     1.460     0.709    -0.016
6     2.873     1.228     0.040
6     0.294     1.400    -0.026
6    -0.941     0.699    -0.036
6    -0.939    -0.732    -0.030
6     0.302    -1.454    -0.030
6    -2.200    -1.394     0.016
6    -3.378    -0.687     0.053
6    -3.368     0.724     0.028
6    -2.175     1.396    -0.018
C1=Cc2[n+]([BH2-]O1)c1c(s2)cccc1
6    -3.398     0.014     0.035
6    -2.480    -0.989    -0.111
6    -1.104    -0.680    -0.042
7    -0.637     0.571    -0.017
5    -1.672     1.796    -0.274
8    -3.021     1.276     0.201
6     0.773     0.609     0.026
6     1.351    -0.668     0.033
16     0.128    -1.895     0.004
6     2.742    -0.822     0.024
6     3.519     0.302     0.011
6     2.949     1.569    -0.005
6     1.578     1.743     0.015
C1=C[C@@H]2[C@H](C1)CNc1c2cccc1
6     2.381     1.306    -0.887
6     1.573     1.772     0.021
6     0.971     0.665     0.847
6     1.932    -0.517     0.526
6     2.506    -0.206    -0.857
6     1.259    -1.895     0.657
7     0.068    -1.922    -0.180
6    -0.852    -0.863    -0.067
6    -0.463     0.398     0.418
6    -1.424     1.419     0.470
6    -2.718     1.226     0.050
6    -3.084    -0.013    -0.457
6    -2.161    -1.052    -0.512
C1=CSC(=C2Sc3c(S2)c[nH]c3)S1
6    -3.826     0.762    -0.375
6    -3.883    -0.561    -0.459
16    -2.436    -1.477     0.015
6    -1.421    -0.041     0.064
6    -0.044    -0.063     0.125
16     0.827     1.461     0.248
6     2.324     0.705    -0.029
6     2.393    -0.725    -0.023
16     0.878    -1.534     0.270
6     3.658    -1.070    -0.252
7     4.451     0.031    -0.358
6     3.619     1.166    -0.244
16    -2.270     1.473     0.069
C1=CC2=[NH+][C-]=[NH+]C3=CC=CC(=C1)[C+]23
6     1.640    -2.291    -0.038
6     0.236    -2.415    -0.045
6    -0.561    -1.269     0.009
7    -1.968    -1.287     0.092
6    -2.783    -0.205     0.014
7    -2.149     0.996    -0.074
6    -0.743     1.176    -0.023
6    -0.133     2.423    -0.011
6     1.286     2.511     0.022
6     2.063     1.382     0.032
6     1.486     0.119     0.013
6     2.255    -1.097     0.004
6     0.053     0.005     0.002
C1=CC2=[NH+][BH-]=[NH+]C3=CC=CC(=C1)[C+]23
6    -1.431     2.416    -0.008
6    -0.019     2.436    -0.002
6     0.674     1.238     0.012
7     2.072     1.194    -0.012
5     2.812    -0.013    -0.052
7     2.065    -1.214     0.016
6     0.659    -1.237     0.036
6    -0.041    -2.425     0.005
6    -1.443    -2.411    -0.032
6    -2.137    -1.241    -0.022
6    -1.460     0.006     0.012
6    -2.128     1.252    -0.001
6    -0.029     0.001     0.040
C1=CC2=CC=CC3=[NH+]C=[NH+]C(=C1)[C+]23
6     1.008     2.625     0.007
6     1.896     1.592    -0.005
6     1.451     0.245    -0.010
6     2.324    -0.860    -0.015
6     1.840    -2.138    -0.002
6     0.455    -2.391     0.027
6    -0.417    -1.330     0.010
7    -1.832    -1.498    -0.007
6    -2.630    -0.452    -0.027
7    -2.236     0.799     0.014
6    -0.843     1.110     0.002
6    -0.384     2.403     0.006
6     0.045     0.012    -0.001
C1=CC2=CC=CC3=CC=CC(=C1)[C+]23
6    -2.525     1.288    -0.004
6    -1.339     2.014     0.015
6    -0.077     1.395     0.012
6     1.120     2.142     0.015
6     2.375     1.549    -0.007
6     2.422     0.154    -0.018
6     1.259    -0.643    -0.008
6     1.301    -2.056     0.005
6     0.143    -2.795     0.022
6    -1.082    -2.177     0.004
6    -1.182    -0.764    -0.015
6    -2.419    -0.096    -0.017
6     0.004    -0.011    -0.003
Brc1ccc2c3c1cccc3CC2
35    -2.633     0.080     0.008
6    -0.790    -0.425    -0.018
6    -0.574    -1.775    -0.001
6     0.719    -2.350    -0.014
6     1.797    -1.487    -0.003
6     1.558    -0.103    -0.011
6     0.282     0.519    -0.017
6     0.276     1.958    -0.035
6     1.482     2.635    -0.012
6     2.737     1.979     0.008
6     2.792     0.625     0.023
6     3.936    -0.361     0.050
6     3.299    -1.747    -0.026
Brc1c2[se][se+]nc2[nH+]c2c1[se][se+]n2
35    -0.000    -2.505     0.064
6    -0.000    -0.613     0.078
6    -1.207     0.054     0.092
34    -2.860    -0.819    -0.051
34    -3.872     1.314    -0.075
7    -2.300     2.225     0.112
6    -1.229     1.489     0.169
7     0.000     2.138     0.304
6     1.230     1.489     0.169
6     1.206     0.054     0.092
34     2.860    -0.819    -0.050
34     3.872     1.314    -0.075
7     2.300     2.225     0.112
c1sc2c(c1)cc1c(n2)scn1
6     3.466    -0.509    -0.017
16     2.723     1.073    -0.011
6     1.135     0.380     0.012
6     1.192    -1.039     0.018
6     2.557    -1.508     0.007
6    -0.012    -1.761     0.008
6    -1.182    -0.982     0.001
6    -1.080     0.423     0.020
7     0.036     1.137     0.014
16    -2.674     1.128     0.000
6    -3.351    -0.490    -0.021
7    -2.486    -1.472    -0.014
c1nc2c(s1)cc1c(c2)scn1
6     3.294     0.830     0.030
7     2.249     1.616     0.003
6     1.075     0.855    -0.007
6     1.260    -0.536    -0.034
16     2.962    -0.875     0.007
6     0.199    -1.403    -0.031
6    -1.070    -0.857    -0.018
6    -1.264     0.537    -0.017
6    -0.200     1.404    -0.000
16    -2.969     0.875    -0.001
6    -3.281    -0.833     0.027
7    -2.246    -1.614     0.026
c1nc2c([nH]1)c1cc[nH]c1nc2
6     2.895     0.806    -0.020
7     2.726    -0.496     0.009
6     1.343    -0.662     0.029
6     0.703     0.584     0.013
7     1.717     1.522    -0.026
6    -0.704     0.650     0.010
6    -1.753     1.625     0.023
6    -2.926     0.921     0.005
7    -2.687    -0.425    -0.014
6    -1.324    -0.626    -0.017
7    -0.745    -1.843    -0.021
6     0.586    -1.849     0.017
c1cn2c(c1)[CH+]c1n([BH2-]2)ccc1
6     3.358    -0.100    -0.176
6     2.565     1.075    -0.093
7     1.253     0.726     0.015
6     1.198    -0.678     0.049
6     2.520    -1.184    -0.063
6    -0.005    -1.380     0.163
6    -1.230    -0.696     0.142
7    -1.238     0.689     0.037
5    -0.010     1.623     0.335
6    -2.510     1.073    -0.172
6    -3.352    -0.052    -0.206
6    -2.554    -1.166    -0.006
c1ccc2c(c1)n1ccsc1n2
6     3.219    -0.973    -0.029
6     3.469     0.408    -0.029
6     2.433     1.332    -0.010
6     1.119     0.850     0.024
6     0.896    -0.546     0.028
6     1.929    -1.481    -0.002
7    -0.490    -0.673     0.028
6    -1.457    -1.682     0.014
6    -2.698    -1.158    -0.013
16    -2.719     0.597    -0.027
6    -0.982     0.616     0.025
7    -0.083     1.566     0.026
c1ccc2c(c1)n1CSCc1n2
6    -3.102    -1.240    -0.016
6    -3.534     0.083    -0.061
6    -2.669     1.129    -0.050
6    -1.299     0.850    -0.006
6    -0.878    -0.485     0.024
6    -1.758    -1.552     0.029
7     0.504    -0.399     0.044
6     1.557    -1.398     0.150
16     3.084    -0.399    -0.114
6     2.275     1.213     0.136
6     0.829     0.922     0.044
7    -0.210     1.721     0.003
c1ccc2c(c1)n1CCCc1c2
6    -2.708    -1.159     0.045
6    -3.120     0.176     0.084
6    -2.233     1.209     0.043
6    -0.862     0.928    -0.032
6    -0.459    -0.428    -0.056
6    -1.367    -1.494    -0.031
7     0.906    -0.440    -0.076
6     1.930    -1.481    -0.097
6     3.194    -0.679     0.203
6     2.870     0.845     0.036
6     1.372     0.852    -0.061
6     0.328     1.744    -0.045
c1ccc2c(c1)[n+]1ccsc1[n-]2
6     3.209     0.967    -0.011
6     3.456    -0.403     0.012
6     2.431    -1.325     0.008
6     1.121    -0.854    -0.004
6     0.902     0.538     0.007
6     1.923     1.472    -0.019
7    -0.481     0.667     0.013
6    -1.426     1.668     0.014
6    -2.680     1.170    -0.005
16    -2.726    -0.585    -0.003
6    -0.996    -0.620     0.002
7    -0.088    -1.568    -0.008
c1ccc2c(c1)N1CC[C@H](C2)O1
6     2.736     0.870     0.071
6     2.906    -0.506     0.232
6     1.812    -1.350     0.155
6     0.531    -0.859    -0.074
6     0.380     0.528    -0.220
6     1.475     1.384    -0.156
7    -0.930     1.128    -0.399
6    -1.606     1.241     0.929
6    -2.138    -0.184     1.223
6    -1.943    -0.913    -0.111
6    -0.687    -1.750    -0.155
8    -1.788     0.169    -1.073
c1ccc2c(c1)N1CC[C@@H](C2)O1
6    -2.715     0.885     0.084
6    -2.853    -0.476     0.179
6    -1.815    -1.338     0.133
6    -0.541    -0.850    -0.016
6    -0.381     0.526    -0.150
6    -1.448     1.376    -0.101
7     0.909     1.100    -0.407
6     1.702     1.253     0.839
6     2.181    -0.155     1.164
6     1.907    -0.917    -0.123
6     0.646    -1.745    -0.060
8     1.693     0.119    -1.105
c1ccc2-c3c(-c2c1)cccc3
6    -3.107     0.692     0.008
6    -3.107    -0.691     0.017
6    -1.896    -1.443    -0.024
6    -0.754    -0.693     0.005
6     0.753    -0.693    -0.014
6     0.754     0.693    -0.005
6    -0.753     0.693     0.014
6    -1.897     1.441    -0.024
6     1.896     1.443     0.024
6     3.107     0.691    -0.017
6     3.107    -0.692    -0.008
6     1.897    -1.441     0.024
c1cc2cccc3c2c(c1)[BH2-][PH2+]3
6    -2.576    -1.384    -0.121
6    -2.593    -0.021    -0.093
6    -1.384     0.704    -0.015
6    -1.302     2.116     0.032
6    -0.100     2.756     0.102
6     1.107     2.035     0.059
6     1.070     0.660    -0.003
6    -0.168    -0.034     0.028
6    -0.151    -1.453     0.108
6    -1.363    -2.096    -0.012
5     1.258    -2.225     0.344
15     2.454    -0.496    -0.153
c1cc2cccc3c2c(c1)CC3
6    -2.415    -1.144    -0.018
6    -1.269    -1.896    -0.008
6     0.003    -1.266    -0.003
6     1.270    -1.896     0.015
6     2.412    -1.143     0.020
6     2.388     0.274    -0.005
6     1.172     0.911    -0.035
6    -0.000     0.142    -0.003
6    -1.175     0.911     0.028
6    -2.385     0.271    -0.001
6    -0.851     2.418     0.027
6     0.850     2.418    -0.019
c1cc2cccc3c2c(c1)C=C3
6    -2.435    -1.084     0.005
6    -1.317    -1.859     0.006
6    -0.025    -1.263     0.005
6     1.245    -1.914    -0.007
6     2.389    -1.161    -0.003
6     2.386     0.264     0.005
6     1.164     0.916    -0.000
6    -0.002     0.125    -0.008
6    -1.152     0.959    -0.009
6    -2.382     0.350    -0.001
6    -0.622     2.353    -0.005
6     0.752     2.315     0.012
c1cc2ccc[n+]3c2c(c1)O[BH2-]3
6    -1.947     1.720    -0.011
6    -0.647     2.194     0.000
6     0.414     1.247    -0.011
6     1.802     1.484     0.006
6     2.671     0.455     0.036
6     2.200    -0.857     0.008
7     0.884    -1.121    -0.036
6     0.027    -0.091    -0.020
6    -1.321    -0.549     0.006
6    -2.319     0.378    -0.005
8    -1.408    -1.851     0.060
5    -0.038    -2.454    -0.053
c1cc2c(s1)cc1c(c2)scc1
6    -3.377    -0.878     0.011
6    -2.269    -1.640     0.001
6    -1.020    -0.931    -0.005
6    -1.294     0.453     0.004
16    -2.968     0.841    -0.006
6    -0.277     1.399     0.013
6     1.020     0.931     0.005
6     1.294    -0.453    -0.004
6     0.277    -1.399    -0.013
16     2.968    -0.841     0.006
6     3.377     0.878    -0.011
6     2.269     1.640    -0.001
c1cc2c(o1)cc1c(c2)occ1
6     3.272    -0.107    -0.001
6     2.471    -1.259     0.002
6     1.136    -0.791    -0.006
6     1.195     0.622     0.000
8     2.512     1.025     0.001
6     0.130     1.457    -0.002
6    -1.136     0.791     0.006
6    -1.195    -0.622    -0.000
6    -0.130    -1.457     0.002
8    -2.512    -1.025    -0.001
6    -3.272     0.107     0.001
6    -2.471     1.259    -0.002
c1c[n+]2n(c1)[BH2-]n1[n+]([BH2-]2)ccc1
6    -3.311     0.016    -0.333
6    -2.482     1.099    -0.220
7    -1.238     0.678     0.069
7    -1.265    -0.680     0.138
6    -2.496    -1.082    -0.111
5    -0.039    -1.548     0.427
7     1.242    -0.668     0.103
7     1.279     0.689     0.158
5     0.011     1.524     0.467
6     2.509     1.068    -0.126
6     3.294    -0.012    -0.357
6     2.490    -1.089    -0.203
c1c[n+]2n(c1)[BH2-][n+]1n([BH2-]2)ccc1
6    -3.342     0.014     0.190
6    -2.468     1.067     0.355
7    -1.219     0.668     0.076
7    -1.265    -0.652    -0.274
6    -2.550    -1.041    -0.187
5    -0.007    -1.649    -0.129
7     1.222    -0.675     0.074
7     1.259     0.654    -0.253
5    -0.000     1.638    -0.163
6     2.546     1.048    -0.175
6     3.345    -0.007     0.185
6     2.478    -1.066     0.335
c1[nH]c2c([nH+]1)cc1c(c2)[nH+]c[nH]1
6    -3.252    -0.001     0.033
7    -2.487    -1.110    -0.016
6    -1.139    -0.706    -0.013
6    -1.164     0.689    -0.005
7    -2.504     1.094    -0.014
6    -0.018     1.479    -0.005
6     1.139     0.706     0.013
6     1.164    -0.690     0.005
6     0.018    -1.479     0.005
7     2.504    -1.094     0.014
6     3.252     0.001    -0.033
7     2.487     1.110     0.016
[bH]1oc2c(o1)cc1c(c2)o[bH]o1
5    -3.246    -0.004     0.013
8    -2.464     1.146    -0.004
6    -1.151     0.693    -0.008
6    -1.148    -0.691    -0.007
8    -2.457    -1.146    -0.002
6    -0.001    -1.456    -0.002
6     1.151    -0.693     0.008
6     1.148     0.691     0.007
6     0.001     1.456     0.003
8     2.457     1.146     0.002
5     3.246     0.004    -0.013
8     2.464    -1.146     0.004
[O-][n+]1cc[n+](c2c1cccc2)[O-]
8    -0.424     2.782    -0.077
7    -0.666     1.531    -0.012
6    -1.930     1.050     0.043
6    -2.201    -0.328     0.101
7    -1.174    -1.205     0.010
6     0.143    -0.733    -0.003
6     0.395     0.632     0.013
6     1.711     1.122     0.025
6     2.734     0.225     0.038
6     2.489    -1.138     0.005
6     1.218    -1.632    -0.024
8    -1.387    -2.466    -0.070
[O-]C1=CC(=O)/C/1=C\1/[CH-]C=CC=C1
8     1.770    -2.287    -0.023
6     1.797    -1.036     0.006
6     2.841    -0.040    -0.072
6     1.836     1.023    -0.008
8     1.894     2.248    -0.048
6     0.783     0.005     0.058
6    -0.615     0.018     0.118
6    -1.355    -1.184     0.080
6    -2.707    -1.191    -0.034
6    -3.418     0.019    -0.169
6    -2.699     1.226    -0.004
6    -1.344     1.212     0.121
[O-]C1=CC(=O)/C/1=C/1\[CH-]C=CC=C1
8    -1.784    -2.281     0.003
6    -1.810    -1.049    -0.000
6    -2.864    -0.029    -0.006
6    -1.845     1.029    -0.003
8    -1.871     2.262    -0.006
6    -0.792     0.009     0.003
6     0.612     0.017     0.011
6     1.351     1.221     0.018
6     2.719     1.228    -0.001
6     3.455     0.005    -0.011
6     2.706    -1.210    -0.005
6     1.340    -1.196    -0.003
[H+]1[BH+2]23[BH2+2]4[BH+3]563[BH+3]372[BH+2]21[BH2+2]1[BH+3]832[BH+3]267[BH+3]345[BH+3]182[H+]3
1    -0.104    -1.515    -1.146
5     0.844    -1.519    -0.270
5     1.630    -0.068    -1.139
5     1.385    -0.083     0.586
5    -0.063    -0.923     1.151
5    -1.017    -1.417    -0.266
5    -1.626     0.130    -1.149
5    -1.410     0.063     0.582
5     0.044     0.882     1.170
5     1.040     1.424    -0.218
5    -0.822     1.499    -0.241
1     0.050     1.648    -1.064
[BH+3]1234[BH+3]567[BH+3]891[BH+3]1%102[BH+3]2%113[BH+3]345[BH+3]456[BH+3]678[BH+3]791[BH+3]1%102[BH+3]%1134[BH+3]5671
5     1.381    -0.052     1.077
5    -0.378    -0.224     1.693
5     0.379    -1.576     0.657
5     1.394    -0.887    -0.582
5     1.381     0.967    -0.476
5     0.358     1.360     1.041
5    -1.394     0.887     0.582
5    -1.381    -0.967     0.476
5    -0.358    -1.360    -1.041
5     0.378     0.224    -1.693
5    -0.380     1.576    -0.657
5    -1.381     0.052    -1.077
S=c1cc2-c(n(c1=N)C)n[se]s2
16    -4.035    -1.200    -0.111
6    -2.479    -0.546     0.028
6    -1.326    -1.319     0.096
6    -0.081    -0.756     0.070
6     0.101     0.679     0.011
7    -1.039     1.455     0.026
6    -2.351     0.918     0.042
7    -3.318     1.783     0.081
6    -0.908     2.920     0.035
7     1.281     1.237    -0.059
34     2.700     0.093    -0.043
16     1.368    -1.693     0.091
S=c1c(=N)[nH]c2-c(c1F)ssn2
16    -3.382    -0.633    -0.022
6    -1.814    -0.047    -0.003
6    -1.597     1.396     0.006
7    -2.517     2.297     0.030
7    -0.275     1.878    -0.019
6     0.804     1.038    -0.001
6     0.585    -0.387     0.005
6    -0.683    -0.875     0.010
9    -0.857    -2.207     0.033
16     2.017    -1.333    -0.008
16     3.222     0.373    -0.006
7     2.024     1.500     0.012
S=c1[nH]c2ccccc2c(=O)[nH]1
16    -3.271     0.650     0.093
6    -1.665     0.182    -0.067
7    -0.697     1.110    -0.079
6     0.666     0.838    -0.053
6     1.591     1.883    -0.048
6     2.939     1.582     0.014
6     3.377     0.256     0.074
6     2.457    -0.770     0.076
6     1.086    -0.483     0.011
6     0.090    -1.556    -0.026
8     0.354    -2.736     0.040
7    -1.258    -1.131    -0.164
S=[P@]12C[C@@H]3[C@](C1)([C@@](C2)(C)OC3)C
16     3.160     0.167     0.084
15     1.219    -0.004    -0.026
6     0.476    -1.630     0.361
6    -0.980    -1.495    -0.186
6    -1.110    -0.113    -0.901
6     0.250     0.205    -1.540
6    -1.281     0.818     0.347
6     0.140     1.124     0.899
6    -2.072     2.096     0.127
8    -2.010    -0.001     1.312
6    -2.052    -1.371     0.876
6    -2.273    -0.068    -1.890
S1[N-]c2c([N-]1)cc1c(c2)nsn1
16     3.465    -0.000     0.006
7     2.448    -1.255    -0.008
6     1.178    -0.730    -0.008
6     1.187     0.743    -0.012
7     2.448     1.248    -0.004
6    -0.001     1.517    -0.002
6    -1.178     0.730     0.008
6    -1.187    -0.743     0.012
6     0.001    -1.517     0.002
7    -2.448    -1.248     0.004
16    -3.465     0.000    -0.006
7    -2.448     1.255     0.008
S1[N-]c2c(=N1)cc1c(=NS[N-]1)c2
16     3.448     0.001     0.002
7     2.435     1.240     0.001
6     1.177     0.721    -0.005
6     1.182    -0.723    -0.004
7     2.443    -1.235    -0.003
6     0.002    -1.512     0.003
6    -1.177    -0.721     0.005
6    -1.182     0.723     0.004
7    -2.443     1.235     0.003
16    -3.448    -0.001    -0.002
7    -2.435    -1.240    -0.001
6    -0.002     1.512    -0.003
Oc1cccc2c1c(O)ccc2
8     1.171    -2.182    -0.060
6     1.210    -0.904    -0.011
6     2.462    -0.207    -0.006
6     2.464     1.220     0.030
6     1.325     1.939     0.025
6     0.037     1.290     0.009
6    -0.017    -0.120     0.011
6    -1.269    -0.777     0.024
8    -1.344    -2.122     0.057
6    -2.439    -0.051    -0.013
6    -2.377     1.342    -0.036
6    -1.167     2.002    -0.027
Oc1cccc2c1c(=O)cco2
8     1.545     2.074     0.040
6     1.358     0.728     0.014
6     2.446    -0.103    -0.007
6     2.259    -1.487    -0.027
6     1.000    -2.063    -0.026
6    -0.092    -1.192     0.007
6     0.041     0.200     0.004
6    -1.119     1.052    -0.016
8    -1.019     2.307    -0.032
6    -2.405     0.368    -0.016
6    -2.424    -0.973     0.018
8    -1.325    -1.775     0.030
Oc1ccc2c(c1)occc2=O
8     3.669    -0.200    -0.065
6     2.336     0.062    -0.012
6     1.844     1.364     0.051
6     0.482     1.578     0.084
6    -0.421     0.512     0.060
6     0.099    -0.776     0.026
6     1.472    -1.016    -0.025
8    -0.716    -1.877     0.015
6    -2.057    -1.677     0.009
6    -2.676    -0.497    -0.013
6    -1.873     0.732    -0.005
8    -2.356     1.864    -0.082
Oc1ccc2c(c1)oc(=O)cc2
8    -3.538     1.144     0.005
6    -2.403     0.387    -0.008
6    -2.427    -1.005    -0.000
6    -1.260    -1.716    -0.013
6    -0.021    -1.071     0.004
6    -0.011     0.318     0.007
6    -1.185     1.055    -0.013
8     1.163     1.034     0.024
6     2.378     0.397     0.001
8     3.344     1.132    -0.019
6     2.388    -1.035     0.004
6     1.249    -1.738     0.007
Oc1ccc2c(c1)ccc(c2)O
8     3.829    -0.443    -0.016
6     2.515    -0.061     0.006
6     2.155     1.293     0.014
6     0.840     1.655     0.002
6    -0.183     0.688    -0.011
6     0.183    -0.688     0.011
6     1.565    -1.047     0.021
6    -0.840    -1.655    -0.002
6    -2.155    -1.293    -0.014
6    -2.515     0.061    -0.006
6    -1.565     1.047    -0.021
8    -3.829     0.443     0.016
Oc1ccc2c(c1)ccc(c2)Br
8     5.171    -0.213    -0.177
6     3.847     0.053    -0.046
6     3.379     1.385     0.033
6     2.044     1.641     0.096
6     1.100     0.587     0.102
6     1.566    -0.758     0.072
6     2.971    -1.020    -0.008
6     0.603    -1.801     0.090
6    -0.743    -1.525     0.078
6    -1.175    -0.187     0.051
6    -0.296     0.849     0.091
35    -3.034     0.159    -0.049
Oc1ccc2c(c1)cc(cc2)O
8     3.681     0.954    -0.003
6     2.438     0.417     0.005
6     2.411    -0.991    -0.027
6     1.228    -1.637     0.008
6     0.002    -0.932    -0.010
6     0.002     0.491    -0.017
6     1.263     1.169     0.108
6    -1.272     1.162    -0.141
6    -2.440     0.408    -0.004
6    -2.412    -1.003     0.038
6    -1.225    -1.643    -0.009
8    -3.676     0.966     0.039
Oc1ccc2c(c1)c(=O)cco2
8     3.421     0.813     0.022
6     2.241     0.208    -0.017
6     2.125    -1.200    -0.031
6     0.915    -1.802    -0.021
6    -0.251    -1.019     0.021
6    -0.182     0.346     0.017
6     1.076     0.955    -0.008
6    -1.423     1.145     0.006
8    -1.423     2.368     0.003
6    -2.606     0.356    -0.044
6    -2.606    -0.982    -0.004
8    -1.465    -1.685     0.035
Oc1ccc(c2c1cccc2)O
8    -0.886    -2.762     0.024
6    -1.000    -1.400    -0.004
6    -2.184    -0.719     0.011
6    -2.184     0.720    -0.011
6    -1.000     1.401     0.004
6     0.241     0.706     0.014
6     0.241    -0.706    -0.014
6     1.478    -1.377    -0.048
6     2.645    -0.687    -0.026
6     2.645     0.687     0.026
6     1.478     1.376     0.048
8    -0.885     2.763    -0.024
Oc1cc2ccccc2cc1Br
8    -1.339    -2.248     0.031
6    -0.321    -1.362    -0.001
6     1.004    -1.727     0.005
6     2.030    -0.723    -0.015
6     3.412    -1.050    -0.035
6     4.363    -0.066    -0.015
6     3.984     1.293     0.015
6     2.669     1.647     0.020
6     1.645     0.658     0.006
6     0.291     0.990     0.023
6    -0.667     0.019     0.010
35    -2.499     0.498    -0.008
Oc1cc2C[NH2+]CCc2cc1O
8     2.913    -1.328     0.012
6     1.707    -0.699    -0.009
6     0.496    -1.356    -0.067
6    -0.703    -0.668    -0.067
6    -1.995    -1.465    -0.165
7    -3.129    -0.651     0.400
6    -3.223     0.689    -0.276
6    -1.991     1.514     0.015
6    -0.705     0.720    -0.016
6     0.525     1.382     0.025
6     1.717     0.698     0.025
8     2.958     1.286     0.040
O[C@]12CCCC[C@@]2(O)CCCC1
8     0.018    -1.219     1.332
6    -0.002    -0.773    -0.033
6    -1.256    -1.259    -0.745
6    -2.560    -0.752    -0.165
6    -2.557     0.739     0.172
6    -1.262     1.258     0.754
6     0.002     0.773     0.033
8    -0.018     1.219    -1.332
6     1.256     1.259     0.745
6     2.560     0.752     0.165
6     2.557    -0.739    -0.172
6     1.262    -1.258    -0.754
O[C@H]1CO[C@H]2[C@H]1O[P@](=O)([O-])OC2
8     2.240    -1.807    -0.622
6     2.125    -0.967     0.509
6     3.088     0.231     0.286
8     2.281     1.404     0.039
6     1.019     0.901    -0.402
6     0.773    -0.253     0.549
8    -0.338    -1.042     0.089
15    -1.702    -0.167     0.079
8    -2.112     0.158     1.460
8    -2.660    -0.900    -0.824
8    -1.287     1.153    -0.754
6    -0.117     1.899    -0.329
O[C@H]1COC[C@H]2[C@@H]1OC(O2)(C)C
8    -1.625    -2.267     0.066
6    -1.266    -0.921    -0.222
6    -2.464     0.007    -0.171
8    -2.063     1.315    -0.541
6    -1.143     1.884     0.388
6     0.045     1.009     0.708
6    -0.225    -0.482     0.761
8     1.054    -1.047     0.438
6     1.874    -0.039    -0.178
8     1.031     1.094    -0.318
6     2.284    -0.487    -1.560
6     3.031     0.234     0.745
O[C@H]1CN[C@H]2[C@H]1OC(C)(C)OC2
8     2.036     1.735     0.619
6     1.864     0.844    -0.465
6     2.778    -0.385    -0.248
7     1.857    -1.548    -0.138
6     0.633    -0.972     0.415
6     0.489     0.205    -0.517
8    -0.603     1.029    -0.162
6    -1.832     0.280    -0.103
6    -2.807     1.190     0.604
6    -2.311    -0.114    -1.485
8    -1.691    -0.867     0.733
6    -0.635    -1.769     0.375
O[C@H]1CCc2c(C1=O)cccc2
8     3.239     0.070     0.244
6     2.020    -0.309    -0.370
6     1.578    -1.607     0.290
6     0.190    -2.046    -0.176
6    -0.836    -0.950    -0.060
6    -0.455     0.398    -0.033
6     0.963     0.785    -0.119
8     1.314     1.956    -0.057
6    -1.420     1.415     0.050
6    -2.756     1.094     0.097
6    -3.149    -0.233     0.080
6    -2.199    -1.247    -0.007
O[C@H]1CCC=C[C@@]21CCOC2=O
8     0.326    -2.043    -0.018
6    -0.657    -1.094    -0.398
6    -1.837    -1.049     0.557
6    -2.885    -0.046     0.075
6    -2.261     1.215    -0.430
6    -0.964     1.365    -0.675
6     0.053     0.266    -0.507
6     1.121     0.277    -1.618
6     2.468     0.098    -0.914
8     2.206     0.251     0.506
6     0.903     0.440     0.760
8     0.515     0.686     1.876
O[C@H]1CC(C)(C)[C@@H]([C@@H]([C@@H]1O)C)O
8     0.045    -2.515    -0.380
6    -0.231    -1.549     0.645
6     0.988    -0.708     1.002
6     1.470     0.289    -0.067
6     2.088    -0.442    -1.277
6     2.576     1.156     0.550
6     0.249     1.183    -0.486
6    -0.926     0.291    -0.964
6    -1.374    -0.682     0.122
8    -1.923     0.074     1.205
6    -2.111     1.097    -1.497
8    -0.171     1.965     0.655
O[C@@H]1[C@@H]2O[C@@H]3O[C@H]1[C@@H]([C@H](C2)O3)O
8     2.116     1.576     0.033
6     0.790     1.165     0.369
6     0.818    -0.084     1.228
8     1.315    -1.186     0.435
6     0.496    -1.409    -0.680
8     0.509    -0.308    -1.536
6    -0.039     0.860    -0.870
6    -1.481     0.543    -0.493
6    -1.449    -0.659     0.454
6    -0.583    -0.487     1.693
8    -0.826    -1.742    -0.286
8    -2.026     1.714     0.077
O[C@@H]1Cn2cc[nH+]c2[C@@H]([C@H]1O)O
8    -2.494    -1.829    -0.041
6    -1.318    -1.053    -0.243
6    -0.147    -1.648     0.557
7     1.079    -0.910     0.205
6     2.366    -1.282     0.109
6     3.096    -0.223    -0.259
7     2.267     0.807    -0.411
6     1.015     0.449    -0.134
6    -0.284     1.271    -0.208
6    -1.509     0.436     0.164
8    -2.638     1.061    -0.429
8    -0.212     2.397     0.661
O[C@@H]1C[N@@H+]2[C@@H]([C@@H]1O)[C@H](O)CCC2
8     3.056     0.219     0.458
6     2.079     0.222    -0.609
6     1.258     1.526    -0.622
7    -0.014     1.120     0.037
6    -0.277    -0.222    -0.523
6     1.075    -0.927    -0.405
8     1.288    -1.575     0.886
6    -1.454    -0.891     0.176
8    -1.765    -2.097    -0.515
6    -2.652     0.053     0.137
6    -2.307     1.431     0.722
6    -1.142     2.102    -0.024
O[C@@H]1COC[C@@H]2[C@H]1OC(O2)(C)C
8     1.616     2.260    -0.040
6     1.218     0.920     0.199
6     2.456     0.028     0.149
8     2.037    -1.283     0.562
6     1.160    -1.901    -0.350
6    -0.055    -1.056    -0.706
6     0.211     0.439    -0.832
8    -1.074     1.008    -0.579
6    -1.848     0.056     0.189
8    -0.998    -1.084     0.363
6    -2.174     0.615     1.553
6    -3.073    -0.301    -0.610
O[C@@H]1CCNc2c(C1)cccc2
8    -3.112    -1.370     0.195
6    -1.980    -0.519     0.336
6    -2.361     0.909     0.034
6    -1.293     1.951     0.339
7    -0.066     1.768    -0.448
6     0.833     0.731    -0.133
6     0.466    -0.610    -0.250
6    -0.917    -1.028    -0.614
6     1.449    -1.573    -0.069
6     2.763    -1.243     0.179
6     3.113     0.088     0.288
6     2.149     1.057     0.153
O[C@@H]1CC=C[C@@H]2[C@H]1OC(O2)(C)C
8     1.627    -2.223     0.026
6     1.357    -0.854    -0.266
6     2.615    -0.007    -0.146
6     2.302     1.450    -0.270
6     1.120     1.948     0.011
6    -0.001     1.118     0.539
6     0.313    -0.357     0.706
8    -0.945    -0.993     0.499
6    -1.850    -0.071    -0.127
8    -1.083     1.095    -0.408
6    -2.341    -0.643    -1.427
6    -2.983     0.241     0.824
O[C+]1C=Cc2c(C1=N)cccc2
8     3.255     0.036    -0.029
6     2.008    -0.233     0.006
6     1.567    -1.603     0.023
6     0.253    -1.915     0.004
6    -0.780    -0.913    -0.002
6    -0.419     0.454     0.010
6     0.997     0.811     0.011
7     1.290     2.123     0.003
6    -1.437     1.420     0.015
6    -2.768     1.042    -0.011
6    -3.121    -0.313    -0.011
6    -2.141    -1.276    -0.009
O[C+]1C=Cc2c(C1=C)cccc2
8     3.244     0.063    -0.066
6     2.015    -0.180    -0.016
6     1.587    -1.560     0.023
6     0.287    -1.886     0.028
6    -0.768    -0.892     0.023
6    -0.405     0.480    -0.006
6     1.006     0.844     0.017
6     1.418     2.185     0.085
6    -1.439     1.430    -0.032
6    -2.766     1.039    -0.031
6    -3.113    -0.301    -0.010
6    -2.144    -1.243     0.007
O[BH-]1[NH+]=Cc2c(O1)c(O)ccc2
8     2.533    -0.819     1.126
5     2.182    -0.613    -0.248
7     2.261     0.970    -0.441
6     1.196     1.695    -0.336
6    -0.121     1.122    -0.077
6    -0.236    -0.239    -0.178
8     0.797    -1.034    -0.490
6    -1.460    -0.838    -0.036
8    -1.590    -2.196    -0.228
6    -2.558    -0.076     0.244
6    -2.485     1.269     0.380
6    -1.253     1.880     0.197
OC1CC(C)(C)N(C(C1)(C)C)[O-]
8    -1.922    -1.426     0.711
6    -1.467    -1.193    -0.626
6    -0.023    -1.632    -0.824
6     1.065    -0.855    -0.071
6     1.224    -1.312     1.378
6     2.398    -1.046    -0.810
7     0.758     0.599    -0.073
6    -0.606     1.188    -0.087
6    -1.557     0.290    -0.895
6    -0.517     2.535    -0.808
6    -1.083     1.405     1.356
8     1.683     1.365     0.394
OC1C(=O)c2c(C1=O)cccc2
8    -2.484     0.000     1.042
6    -1.830     0.000    -0.216
6    -0.865     1.211    -0.269
8    -1.220     2.359    -0.382
6     0.506     0.697    -0.082
6     0.506    -0.697    -0.082
6    -0.865    -1.211    -0.269
8    -1.220    -2.359    -0.382
6     1.692    -1.410     0.064
6     2.861    -0.693     0.211
6     2.861     0.693     0.211
6     1.692     1.410     0.064
O=c1occ(c2c1cccc2)I
8     3.740     1.765    -0.003
6     2.630     1.302    -0.010
8     1.588     2.195    -0.005
6     0.266     1.796     0.033
6    -0.061     0.507     0.018
6     0.947    -0.523     0.006
6     2.283    -0.120    -0.004
6     3.322    -1.028    -0.015
6     3.048    -2.366    -0.005
6     1.745    -2.793     0.011
6     0.702    -1.905     0.015
53    -2.080    -0.014    -0.004
O=c1n(C)c2c(n1C)cccc2
8    -2.840    -0.016     0.002
6    -1.592     0.008    -0.016
7    -0.806     1.109    -0.003
6    -1.402     2.429    -0.006
6     0.480     0.696     0.034
6     0.470    -0.659     0.015
7    -0.812    -1.066     0.012
6    -1.323    -2.504    -0.016
6     1.627    -1.376     0.005
6     2.869    -0.710    -0.009
6     2.883     0.708    -0.011
6     1.657     1.380    -0.008
O=c1cc[nH]c2n1ncc2C#N
8     2.871     1.014    -0.009
6     2.017     0.148     0.001
6     2.221    -1.279    -0.000
6     1.207    -2.153     0.005
7    -0.095    -1.687    -0.002
6    -0.360    -0.359     0.004
7     0.689     0.509     0.003
7     0.305     1.806     0.004
6    -1.036     1.745     0.004
6    -1.498     0.422    -0.003
6    -2.846    -0.046     0.002
7    -3.925    -0.482    -0.006
O=c1cc(O)c2c(o1)cccc2
8     3.011     1.206    -0.045
6     1.955     0.579    -0.010
6     1.836    -0.834     0.033
6     0.564    -1.384     0.005
8     0.522    -2.740     0.042
6    -0.592    -0.592    -0.018
6    -0.439     0.797     0.015
8     0.835     1.358     0.003
6    -1.456     1.680     0.061
6    -2.789     1.213     0.039
6    -2.976    -0.192    -0.052
6    -1.923    -1.035    -0.074
O=c1cc(O)c2c([nH]1)cccc2
8    -3.192     1.057    -0.028
6    -2.028     0.560    -0.002
6    -1.818    -0.867     0.007
6    -0.538    -1.383     0.001
8    -0.298    -2.695     0.014
6     0.600    -0.508    -0.010
6     0.375     0.890     0.010
7    -0.936     1.388     0.034
6     1.481     1.748     0.004
6     2.756     1.241     0.001
6     2.984    -0.122    -0.011
6     1.929    -0.996    -0.021
O=c1cc(Cl)c2c(o1)cccc2
8    -2.369     2.398     0.050
6    -1.565     1.519     0.027
6    -1.856     0.081     0.075
6    -0.831    -0.790     0.002
17    -1.143    -2.494    -0.021
6     0.536    -0.385    -0.037
6     0.788     0.981    -0.050
8    -0.243     1.897    -0.092
6     2.052     1.517    -0.027
6     3.160     0.657     0.038
6     2.916    -0.720     0.067
6     1.653    -1.221     0.024
O=c1cc(C)c2c(o1)cccc2
8    -3.078     1.057     0.010
6    -2.019     0.481     0.000
6    -1.798    -0.944    -0.022
6    -0.560    -1.492    -0.001
6    -0.385    -2.983    -0.020
6     0.591    -0.631     0.021
6     0.387     0.763     0.006
8    -0.891     1.280     0.008
6     1.410     1.675    -0.025
6     2.743     1.235    -0.020
6     2.986    -0.165     0.007
6     1.934    -1.052     0.029
O=c1cc(C)c2c([nH]1)cccc2
8    -3.171    -0.994     0.126
6    -2.043    -0.515     0.014
6    -1.795     0.920    -0.016
6    -0.563     1.456    -0.036
6    -0.341     2.943    -0.034
6     0.579     0.563    -0.020
6     0.377    -0.828    -0.074
7    -0.934    -1.333    -0.121
6     1.478    -1.699    -0.042
6     2.748    -1.185     0.038
6     2.973     0.184     0.085
6     1.901     1.039     0.058
O=c1c(O)coc2c1cccc2
8     1.423     2.006    -0.014
6     1.007     0.847    -0.008
6     1.910    -0.304     0.007
8     3.231    -0.025     0.025
6     1.431    -1.577    -0.007
8     0.089    -1.860    -0.013
6    -0.812    -0.831    -0.006
6    -0.417     0.504    -0.010
6    -1.423     1.486    -0.005
6    -2.746     1.131     0.014
6    -3.115    -0.219     0.017
6    -2.152    -1.200    -0.000
O=c1c(C)coc2c1cccc2
8    -1.489     1.989    -0.071
6    -1.081     0.823    -0.035
6    -1.992    -0.315     0.014
6    -3.453     0.009     0.094
6    -1.505    -1.574     0.019
8    -0.166    -1.859    -0.032
6     0.745    -0.831    -0.030
6     0.348     0.497    -0.017
6     1.344     1.488     0.034
6     2.672     1.138     0.066
6     3.042    -0.209     0.020
6     2.085    -1.198    -0.028
O=c1c(=N)c(=O)c2c1cccc2
8    -1.254    -2.340     0.032
6    -0.877    -1.176    -0.008
6    -1.728     0.038    -0.003
7    -3.032    -0.052    -0.011
6    -0.857     1.218     0.002
8    -1.216     2.388    -0.010
6     0.540     0.708     0.010
6     0.519    -0.690    -0.014
6     1.692    -1.427    -0.028
6     2.888    -0.725    -0.021
6     2.912     0.658     0.018
6     1.737     1.393     0.027
O=c1[nH]nc(c2c1cccc2)O
8    -1.073    -2.644    -0.020
6    -0.953    -1.407     0.004
7    -2.062    -0.619     0.016
7    -2.067     0.775    -0.002
6    -0.920     1.367    -0.002
6     0.355     0.684     0.004
6     0.330    -0.712     0.009
6     1.533    -1.431     0.011
6     2.727    -0.752     0.004
6     2.756     0.636    -0.004
6     1.583     1.358    -0.010
8    -0.876     2.701    -0.003
O=c1[nH]cnc2c1[nH]cc2C#N
8     3.075     0.882    -0.031
6     2.067     0.200    -0.006
7     2.156    -1.231    -0.096
6     1.046    -2.078     0.039
7    -0.181    -1.642     0.089
6    -0.323    -0.282     0.034
6     0.713     0.623     0.025
7     0.161     1.908     0.023
6    -1.186     1.782     0.019
6    -1.536     0.458     0.021
6    -2.845    -0.090    -0.023
7    -3.879    -0.567    -0.074
O=c1[nH]c2cnccc2cc1C
8     2.788     1.364     0.000
6     1.777     0.664    -0.004
7     0.560     1.259     0.001
6    -0.657     0.602     0.001
6    -1.867     1.352     0.003
7    -3.035     0.674    -0.002
6    -3.032    -0.670     0.001
6    -1.890    -1.443     0.001
6    -0.657    -0.794    -0.003
6     0.614    -1.462     0.000
6     1.782    -0.800    -0.001
6     3.102    -1.521     0.003
O=c1[nH]c2ccccc2nc1C
8     2.825    -1.242     0.067
6     1.742    -0.674     0.016
7     0.563    -1.370    -0.034
6    -0.669    -0.719    -0.014
6    -1.885    -1.398    -0.041
6    -3.067    -0.694    -0.028
6    -3.079     0.687     0.019
6    -1.885     1.360     0.052
6    -0.673     0.676     0.030
7     0.497     1.422     0.009
6     1.623     0.794    -0.013
6     2.894     1.563    -0.082
O=c1[nH]c2ccccc2cc1C
8    -2.804    -1.283     0.082
6    -1.760    -0.635     0.018
7    -0.546    -1.295    -0.035
6     0.684    -0.635    -0.048
6     1.870    -1.370    -0.064
6     3.079    -0.734     0.006
6     3.141     0.644     0.092
6     1.984     1.373     0.060
6     0.715     0.769    -0.032
6    -0.541     1.507    -0.080
6    -1.717     0.828    -0.032
6    -3.084     1.471     0.011
O=c1[nH]c2ccccc2c(=O)[nH]1
8     3.083     1.151     0.006
6     1.963     0.660     0.013
7     0.827     1.393    -0.047
6    -0.451     0.855    -0.029
6    -1.562     1.703    -0.012
6    -2.822     1.155     0.030
6    -3.007    -0.222     0.034
6    -1.913    -1.069    -0.000
6    -0.618    -0.527    -0.026
6     0.556    -1.397    -0.007
8     0.524    -2.609    -0.034
7     1.788    -0.720     0.078
O=c1[nH]c2ccccc2[nH]c1=O
8    -2.733    -1.342    -0.027
6    -1.676    -0.760     0.010
7    -0.467    -1.393     0.016
6     0.767    -0.708     0.028
6     1.982    -1.381     0.006
6     3.159    -0.668    -0.023
6     3.140     0.709    -0.046
6     1.946     1.390    -0.008
6     0.752     0.685     0.035
7    -0.474     1.355     0.051
6    -1.678     0.763     0.010
8    -2.743     1.354    -0.040
O=[S@H]1=Nc2c(CC1)cccc2C
8     2.502    -0.413     1.172
16     1.990    -0.420    -0.181
7     0.651    -1.045    -0.502
6    -0.527    -0.287    -0.229
6    -0.540     1.098    -0.063
6     0.737     1.924     0.043
6     1.921     1.306    -0.726
6    -1.781     1.745     0.175
6    -2.938     1.021     0.253
6    -2.899    -0.342     0.171
6    -1.692    -1.033    -0.068
6    -1.686    -2.543    -0.048
O=S1(=O)[N-]Cc2c(O1)cccc2
8     2.830     0.643     0.528
16     1.678     0.068    -0.075
8     1.627     0.166    -1.491
7     1.329    -1.275     0.544
6     0.037    -1.864     0.154
6    -1.074    -0.832     0.110
6    -0.818     0.520     0.226
8     0.470     1.032     0.413
6    -1.848     1.450     0.161
6    -3.103     1.061    -0.038
6    -3.409    -0.277    -0.194
6    -2.378    -1.207    -0.122
O=S1(=O)NCc2c(O1)cccc2
8     1.704     0.064    -1.483
16     1.704     0.122    -0.074
8     2.802     0.644     0.633
7     1.314    -1.312     0.518
6    -0.002    -1.891     0.141
6    -1.083    -0.836     0.084
6    -0.822     0.527     0.159
8     0.469     1.041     0.361
6    -1.835     1.480     0.080
6    -3.123     1.074    -0.052
6    -3.428    -0.271    -0.120
6    -2.417    -1.209    -0.048
O=S1(=O)NCNc2c1cccc2
8     1.697    -1.671     0.669
16     1.288    -0.506    -0.046
8     1.789    -0.309    -1.383
7     1.701     0.829     0.803
6     1.210     2.074     0.197
7    -0.246     2.038     0.023
6    -1.001     0.922    -0.052
6    -0.454    -0.381    -0.059
6    -1.263    -1.502     0.072
6    -2.644    -1.390     0.103
6    -3.216    -0.097    -0.046
6    -2.412     1.017    -0.105
O=S1(=O)NCCc2c1cccc2
8     1.663    -0.862     1.299
16     1.296    -0.472    -0.024
8     1.720    -1.288    -1.113
7     1.853     1.023    -0.292
6     1.115     2.095     0.360
6    -0.291     2.234    -0.178
6    -1.075     0.950    -0.112
6    -0.450    -0.291    -0.031
6    -1.188    -1.460     0.081
6    -2.566    -1.399     0.107
6    -3.206    -0.180     0.017
6    -2.467     0.979    -0.090
O=S1(=O)N=CNc2c1cncc2
8    -1.670    -0.840     1.369
16    -1.299    -0.488     0.036
8    -1.743    -1.382    -0.993
7    -1.871     0.966    -0.284
6    -1.158     2.044    -0.204
7     0.180     2.071     0.014
6     0.975     0.950     0.035
6     0.422    -0.313    -0.043
6     1.275    -1.400    -0.124
7     2.588    -1.316    -0.084
6     3.092    -0.087     0.050
6     2.363     1.059     0.104
O=P1c2ccsc2-c2c1ccs2
8    -0.051    -3.112     0.619
15    -0.001    -1.942    -0.284
6    -1.306    -0.695    -0.124
6    -2.725    -0.633    -0.175
6    -3.172     0.658    -0.062
16    -1.891     1.791     0.099
6    -0.726     0.545     0.023
6     0.737     0.541     0.053
6     1.294    -0.710    -0.061
6     2.712    -0.668    -0.148
6     3.180     0.608    -0.079
16     1.920     1.770     0.081
O=P1OCc2c(CO1)cccc2
8    -3.166    -0.057    -0.941
15    -2.159     0.029     0.088
8    -1.218     1.274    -0.068
6    -0.086     1.475     0.813
6     1.082     0.705     0.359
6     1.099    -0.690     0.348
6    -0.101    -1.418     0.864
8    -1.286    -1.249     0.038
6     2.187    -1.396    -0.129
6     3.321    -0.708    -0.569
6     3.357     0.644    -0.519
6     2.261     1.357    -0.099
O=C1c2ccccc2[C@@H](N1C)O
8     1.333    -2.240    -0.221
6     0.908    -1.100     0.010
6    -0.507    -0.677     0.090
6    -1.663    -1.435    -0.055
6    -2.869    -0.761    -0.101
6    -2.910     0.629    -0.047
6    -1.749     1.380     0.120
6    -0.543     0.709     0.226
6     0.871     1.242     0.405
7     1.665     0.010     0.177
6     3.124    -0.023     0.122
8     1.216     2.259    -0.512
O=C1c2ccccc2C(=C)N1C
8     1.365     2.190     0.000
6     0.916     1.065     0.013
6    -0.488     0.625     0.019
6    -1.636     1.378     0.014
6    -2.843     0.728    -0.015
6    -2.887    -0.644    -0.040
6    -1.743    -1.413    -0.009
6    -0.512    -0.767     0.042
6     0.875    -1.245     0.025
6     1.437    -2.464     0.006
7     1.668    -0.089    -0.006
6     3.118    -0.077    -0.048
O=C1[C@]2(C)CCC[C@@]1(C)CNC2
8    -0.000    -2.149     0.033
6    -0.000    -0.929    -0.015
6    -1.258    -0.115    -0.020
6    -2.330    -1.076    -0.093
6    -1.252     0.760    -1.297
6     0.000     1.579    -1.506
6     1.252     0.760    -1.297
6     1.258    -0.115    -0.020
6     2.330    -1.077    -0.093
6     1.227     0.683     1.326
7     0.000     1.466     1.412
6    -1.227     0.684     1.326
O=C1[C@H](O)c2c(N1C)cccc2
8     2.905    -0.092    -0.250
6     1.693    -0.030    -0.216
6     0.838     1.259    -0.379
8     1.202     2.056     0.747
6    -0.566     0.714    -0.262
6    -0.496    -0.654    -0.009
7     0.844    -1.065     0.024
6     1.273    -2.438     0.207
6    -1.624    -1.419     0.204
6    -2.850    -0.758     0.165
6    -2.938     0.598    -0.087
6    -1.785     1.353    -0.313
O=C1[C@H](F)c2c(N1C)cccc2
8    -2.883    -0.197     0.232
6    -1.665    -0.134     0.216
6    -0.846     1.165     0.421
9    -1.215     2.038    -0.618
6     0.567     0.695     0.249
6     0.545    -0.699     0.022
7    -0.796    -1.159     0.017
6    -1.206    -2.509    -0.270
6     1.688    -1.408    -0.184
6     2.893    -0.715    -0.145
6     2.952     0.621     0.070
6     1.761     1.375     0.271
O=C1[C@@H]2CCC[C@H]1OC(O2)(C)C
8     1.614    -1.947     0.022
6     0.881    -0.978     0.024
6     0.535    -0.189    -1.216
6     1.611     0.907    -1.251
6     1.488     1.803    -0.001
6     1.391     1.000     1.310
6     0.457    -0.232     1.261
8    -0.925     0.153     1.218
6    -1.572    -0.011    -0.042
8    -0.728     0.486    -1.082
6    -1.966    -1.463    -0.292
6    -2.772     0.907    -0.003
O=C1[C@@H](O)c2c(N1C)cccc2
8    -2.895     0.098     0.334
6    -1.676     0.043     0.253
6    -0.834    -1.257     0.341
8    -1.282    -1.998    -0.779
6     0.573    -0.723     0.220
6     0.507     0.636    -0.017
7    -0.833     1.061    -0.033
6    -1.263     2.429    -0.256
6     1.641     1.401    -0.203
6     2.854     0.757    -0.130
6     2.944    -0.621     0.124
6     1.789    -1.370     0.298
O=C1SC=C/C/1=C\1/C=CSC1=O
8     1.688     2.062    -0.012
6     1.774     0.803     0.018
16     3.349    -0.010     0.000
6     2.555    -1.574     0.004
6     1.205    -1.505    -0.018
6     0.657    -0.205     0.006
6    -0.657     0.205    -0.006
6    -1.205     1.505     0.018
6    -2.555     1.574    -0.004
16    -3.349     0.010    -0.000
6    -1.774    -0.803    -0.018
8    -1.689    -2.061     0.012
O=C1Oc2ccccc2C[C@H]1C
8    -2.729     1.235     0.117
6    -1.720     0.621    -0.035
8    -0.535     1.266     0.195
6     0.676     0.590     0.058
6     1.797     1.357    -0.164
6     3.028     0.737    -0.224
6     3.122    -0.635    -0.090
6     1.977    -1.396     0.112
6     0.732    -0.793     0.205
6    -0.573    -1.498     0.456
6    -1.650    -0.849    -0.449
6    -3.040    -1.466    -0.285
O=C1OC[C@H](c2c1cccc2)O
8    -1.153     2.415    -0.312
6    -0.985     1.243    -0.026
8    -2.065     0.494     0.222
6    -1.926    -0.805     0.886
6    -0.806    -1.623     0.268
6     0.448    -0.782     0.199
6     0.352     0.597     0.031
6     1.488     1.394    -0.127
6     2.734     0.796    -0.098
6     2.861    -0.573     0.107
6     1.726    -1.367     0.249
8    -1.206    -2.068    -1.028
O=C1OC[C@@H](c2c1cccc2)O
8    -1.314     2.306     0.394
6    -1.034     1.165     0.024
8    -2.085     0.402    -0.360
6    -1.803    -0.910    -1.011
6    -0.732    -1.631    -0.220
6     0.484    -0.779    -0.142
6     0.332     0.603    -0.007
6     1.443     1.431     0.086
6     2.720     0.887     0.027
6     2.885    -0.493    -0.105
6     1.782    -1.314    -0.196
8    -1.163    -1.926     1.125
O=C1OCC[C@@]21CCC[C@]2(C)O
8    -0.824     1.866    -0.687
6    -1.008     0.775    -0.184
8    -2.190     0.167    -0.305
6    -2.155    -1.118     0.385
6    -0.972    -1.031     1.353
6    -0.022    -0.054     0.635
6     0.882     0.878     1.462
6     1.996     1.376     0.507
6     1.876     0.521    -0.764
6     1.021    -0.681    -0.369
6     1.892    -1.733     0.319
8     0.378    -1.233    -1.520
O=C1OCCOc2c1cccc2
8     1.400    -2.158     0.620
6     1.113    -1.085     0.147
8     2.116    -0.302    -0.332
6     1.752     0.865    -1.108
6     1.421     2.022    -0.162
8     0.417     1.602     0.791
6    -0.580     0.756     0.328
6    -0.278    -0.577     0.041
6    -1.300    -1.438    -0.341
6    -2.598    -0.970    -0.448
6    -2.889     0.351    -0.144
6    -1.881     1.218     0.251
O=C1Nc2ccccc2SC1=C
8     2.683    -1.659    -0.167
6     1.700    -0.941    -0.025
7     0.453    -1.505     0.106
6    -0.790    -0.822     0.064
6    -1.989    -1.540     0.074
6    -3.215    -0.893     0.017
6    -3.270     0.488    -0.070
6    -2.100     1.218    -0.089
6    -0.862     0.573    -0.013
16     0.520     1.632    -0.000
6     1.878     0.547     0.031
6     3.158     0.980     0.112
O=C1Nc2ccccc2CN1C
8     2.798    -1.231    -0.063
6     1.727    -0.656     0.030
7     0.495    -1.388     0.076
6    -0.735    -0.686     0.047
6    -1.953    -1.378    -0.025
6    -3.163    -0.681    -0.048
6    -3.177     0.720    -0.056
6    -1.951     1.402    -0.009
6    -0.732     0.710     0.047
6     0.530     1.554     0.082
7     1.763     0.732     0.003
6     3.093     1.418    -0.075
O=C1Nc2c([C@H]1O)cc(cc2)F
8    -3.507    -0.299     0.088
6    -2.279    -0.314     0.115
7    -1.473    -1.372    -0.059
6    -0.107    -1.002    -0.035
6    -0.003     0.374     0.159
6    -1.387     0.939     0.395
8    -1.741     1.990    -0.467
6     1.231     0.999     0.172
6     2.337     0.172     0.024
6     2.259    -1.192    -0.143
6     1.003    -1.809    -0.191
9     3.575     0.746     0.049
O=C1Nc2c([C@@H]1O)cc(cc2)Br
8     4.694    -0.111    -0.157
6     3.488     0.080    -0.161
7     2.858     1.282    -0.005
6     1.453     1.107     0.038
6     1.133    -0.249    -0.151
6     2.413    -1.015    -0.356
8     2.622    -2.100     0.538
6    -0.167    -0.679    -0.136
6    -1.155     0.285     0.040
6    -0.849     1.614     0.237
6     0.471     2.053     0.247
35    -2.986    -0.263    -0.039
O=C1Nc2c(C31CC3)cccc2
8    -2.735     1.139    -0.014
6    -1.582     0.801     0.028
7    -0.464     1.661     0.043
6     0.741     0.892    -0.014
6     0.430    -0.465    -0.019
6    -1.045    -0.589     0.001
6    -1.874    -1.644    -0.744
6    -1.768    -1.732     0.735
6     1.426    -1.419     0.008
6     2.749    -0.983    -0.000
6     3.050     0.358    -0.015
6     2.057     1.326    -0.011
O=C1NS(=O)(=O)c2c1cccc2
8    -0.228    -2.930    -0.019
6     0.023    -1.733     0.007
7     1.308    -1.212     0.012
16     1.392     0.472     0.002
8     2.011     0.919     1.209
8     1.935     0.916    -1.247
6    -0.345     0.633     0.018
6    -0.959    -0.618     0.018
6    -2.348    -0.709     0.013
6    -3.076     0.483     0.002
6    -2.440     1.728    -0.004
6    -1.048     1.828     0.005
O=C1NCc2c(N1)ccc(c2)Cl
8     4.189    -0.326    -0.220
6     2.996    -0.047    -0.059
7     2.595     1.234    -0.004
6     1.248     1.751     0.196
6     0.238     0.622     0.081
6     0.663    -0.708     0.100
7     2.034    -1.019     0.089
6    -0.307    -1.720     0.105
6    -1.648    -1.418     0.041
6    -2.041    -0.098    -0.023
6    -1.109     0.931    -0.000
17    -3.733     0.295    -0.084
O=C1NC[C@@H]2[C@H]1C[N@@H+]1[C@H]2CCC1
8     2.764    -1.270    -0.297
6     2.050    -0.315    -0.019
7     2.241     0.913    -0.517
6     1.214     1.900    -0.103
6     0.199     0.996     0.618
6     0.877    -0.338     0.922
6    -0.245    -1.370     0.689
7    -1.059    -0.792    -0.425
6    -1.000     0.681    -0.275
6    -2.359     1.152     0.234
6    -3.322     0.060    -0.225
6    -2.475    -1.215    -0.344
O=C1NCCC[C@]21CCNC2=O
8     0.212     1.900     0.386
6    -0.559     0.949     0.196
7    -1.889     1.081     0.305
6    -2.866     0.001     0.146
6    -2.286    -1.185    -0.609
6    -0.929    -1.592    -0.021
6     0.040    -0.397    -0.228
6     0.589    -0.255    -1.660
6     1.993     0.355    -1.516
7     2.378    -0.058    -0.154
6     1.322    -0.491     0.627
8     1.383    -0.834     1.782
O=C1NCCCC21CCCCC2
8    -0.971     2.136    -0.370
6    -1.117     0.922    -0.107
7    -2.366     0.420     0.029
6    -2.656    -1.014     0.181
6    -1.487    -1.884    -0.087
6    -0.290    -1.334     0.654
6     0.105     0.041     0.098
6     1.042     0.809     1.061
6     2.390     0.097     1.198
6     3.068    -0.061    -0.152
6     2.175    -0.795    -1.127
6     0.825    -0.116    -1.260
O=C1NC2(CC2)NC(=O)C1(C)C
8    -1.114     2.296     0.435
6    -0.526     1.248     0.227
7     0.829     1.139     0.454
6     1.596    -0.054     0.108
6     2.674     0.120    -0.993
6     3.053    -0.079     0.445
7     0.807    -1.263     0.264
6    -0.561    -1.261     0.181
8    -1.215    -2.257     0.443
6    -1.222     0.021    -0.294
6    -2.686     0.040     0.159
6    -1.133     0.059    -1.840
O=C1NC2(C=C2)NC(=O)C1(C)C
8    -1.209    -2.257    -0.480
6    -0.552    -1.259    -0.236
7     0.798    -1.213    -0.411
6     1.574    -0.009    -0.126
6     3.029    -0.012    -0.295
6     2.610     0.007     0.919
7     0.810     1.195    -0.437
6    -0.536     1.258    -0.242
8    -1.182     2.266    -0.474
6    -1.186     0.004     0.328
6    -2.679     0.017     0.050
6    -0.951     0.005     1.859
O=C1NC(=O)c2c(C1)cccc2
8     3.144     1.119    -0.082
6     2.019     0.668    -0.012
7     1.840    -0.705    -0.007
6     0.595    -1.334     0.016
8     0.530    -2.544     0.007
6    -0.606    -0.472     0.034
6    -0.498     0.899     0.045
6     0.839     1.543     0.127
6    -1.651     1.676     0.002
6    -2.875     1.086    -0.061
6    -2.996    -0.272    -0.046
6    -1.868    -1.074     0.003
O=C1NC(=O)[C@@H]2[C@H]1[C@H]1CC[C@@H]2O1
8    -1.774     2.250    -0.023
6    -1.301     1.144     0.123
7    -1.982    -0.041    -0.179
6    -1.242    -1.181     0.134
8    -1.609    -2.323    -0.036
6     0.092    -0.743     0.707
6     0.066     0.792     0.661
6     1.234     1.098    -0.332
6     2.562     0.843     0.420
6     2.594    -0.706     0.471
6     1.279    -1.063    -0.246
8     1.151    -0.030    -1.239
O=C1NC(=O)[C@@H]2[C@H]1[C@H]1C=C[C@@H]2O1
8     1.618    -2.289    -0.068
6     1.220    -1.168     0.154
7     1.933    -0.036    -0.132
6     1.277     1.141     0.135
8     1.728     2.245    -0.068
6    -0.088     0.782     0.706
6    -0.112    -0.750     0.741
6    -1.280    -1.063    -0.271
6    -2.557    -0.602     0.428
6    -2.526     0.714     0.390
6    -1.233     1.080    -0.308
8    -1.062    -0.026    -1.230
O=C1NC(=O)[C@@H]2[C@H]1[C@H]1C=C[C@@H]2C1
8     1.700    -2.256    -0.028
6     1.239    -1.149     0.120
7     1.927     0.016    -0.183
6     1.206     1.169     0.120
8     1.640     2.280    -0.034
6    -0.142     0.764     0.650
6    -0.126    -0.774     0.632
6    -1.288    -1.121    -0.347
6    -2.541    -0.691     0.383
6    -2.556     0.626     0.408
6    -1.321     1.112    -0.311
6    -1.167     0.014    -1.360
O=C1NC(=O)[C@@H]2[C@H]1[C@H](C)C=CC2
8     1.294     2.233    -0.217
6     0.444     1.421     0.051
7    -0.881     1.531    -0.385
6    -1.665     0.459     0.020
8    -2.818     0.283    -0.308
6    -0.838    -0.420     0.941
6     0.590     0.161     0.875
6     1.630    -0.842     0.299
6     2.985    -0.218    -0.038
6     1.042    -1.632    -0.834
6    -0.170    -2.168    -0.708
6    -0.961    -1.899     0.543
O=C1NC(=O)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1
8    -1.457     2.298    -0.151
6    -1.102     1.182     0.131
7    -1.792     0.026    -0.233
6    -1.132    -1.154     0.124
8    -1.534    -2.256    -0.155
6     0.114    -0.783     0.875
6     0.135     0.757     0.892
6     1.499     1.100     0.208
6     1.387     0.673    -1.234
6     1.355    -0.663    -1.263
6     1.463    -1.151     0.170
6     2.355    -0.048     0.777
O=C1NC(=O)NC21CCCCC2
8    -0.775    -2.436    -0.014
6    -0.875    -1.232    -0.032
7    -2.039    -0.512    -0.044
6    -1.802     0.852     0.014
8    -2.672     1.712     0.043
7    -0.479     1.033     0.046
6     0.266    -0.219    -0.012
6     1.139    -0.446     1.247
6     2.282     0.560     1.263
6     3.124     0.484     0.008
6     2.276     0.668    -1.246
6     1.118    -0.311    -1.282
O=C1N(C)c2c([C@H]1C)cccc2
8     2.931    -0.011    -0.067
6     1.719     0.031    -0.112
7     0.883    -1.040     0.007
6     1.359    -2.412     0.121
6    -0.465    -0.636    -0.011
6    -0.542     0.738    -0.169
6     0.851     1.271    -0.351
6     1.281     2.438     0.540
6    -1.773     1.365    -0.154
6    -2.925     0.597    -0.004
6    -2.835    -0.752     0.112
6    -1.606    -1.413     0.109
O=C1N(C)c2c([C@@H]1C)cccc2
8     2.939    -0.001    -0.274
6     1.718    -0.065    -0.206
7     0.896     0.996     0.047
6     1.369     2.353     0.245
6    -0.454     0.615     0.024
6    -0.547    -0.764    -0.186
6     0.850    -1.327    -0.326
6     1.224    -2.262     0.843
6    -1.792    -1.366    -0.235
6    -2.934    -0.567    -0.097
6    -2.823     0.802     0.094
6    -1.570     1.423     0.156
O=C1COc2c(N1)ccc(c2)F
8     3.751     0.406    -0.052
6     2.563     0.137    -0.016
6     2.089    -1.292    -0.099
8     0.784    -1.601     0.119
6    -0.130    -0.607     0.012
6     0.224     0.733     0.021
7     1.599     1.086     0.062
6    -0.783     1.676     0.008
6    -2.112     1.301     0.012
6    -2.408    -0.025    -0.024
6    -1.463    -0.982    -0.019
9    -3.722    -0.389    -0.036
O=C1COc2c(N1)ccc(c2)Cl
8    -4.171    -0.283     0.133
6    -2.986    -0.065     0.045
6    -2.490     1.335     0.110
8    -1.132     1.593    -0.144
6    -0.262     0.552    -0.065
6    -0.687    -0.761    -0.063
7    -2.067    -1.057    -0.109
6     0.278    -1.746    -0.029
6     1.625    -1.437     0.005
6     2.009    -0.128    -0.004
6     1.081     0.883    -0.031
17     3.695     0.289     0.059
O=C1CNC(=O)[C@H]2N1CCCC2
8     0.963    -2.578    -0.029
6     0.205    -1.603    -0.016
6    -1.190    -1.780    -0.521
7    -2.074    -0.653    -0.266
6    -1.700     0.551     0.140
8    -2.509     1.479     0.287
6    -0.242     0.810     0.419
7     0.604    -0.388     0.383
6     2.008    -0.138     0.687
6     2.596     0.838    -0.324
6     1.783     2.133    -0.314
6     0.313     1.867    -0.552
O=C1CCc2c(O1)ccc(c2)Cl
8     4.130     0.394    -0.134
6     3.002     0.020     0.042
6     2.583    -1.360     0.488
6     1.290    -1.802    -0.208
6     0.245    -0.725    -0.098
6     0.663     0.595    -0.020
8     2.012     0.944    -0.121
6    -0.221     1.649     0.108
6    -1.579     1.397     0.132
6    -2.014     0.087     0.019
6    -1.128    -0.972    -0.080
17    -3.734    -0.228    -0.015
O=C1CCc2c(O1)ccc(c2)Br
8     4.955     0.316    -0.150
6     3.816    -0.021     0.031
6     3.362    -1.379     0.443
6     2.037    -1.840    -0.174
6     1.045    -0.697    -0.082
6     1.499     0.619    -0.008
8     2.850     0.948    -0.082
6     0.629     1.698     0.104
6    -0.741     1.482     0.106
6    -1.205     0.182     0.003
6    -0.340    -0.904    -0.072
35    -3.081    -0.123    -0.007
O=C1CCc2c(N1C)cccc2
8    -3.132    -0.123    -0.284
6    -1.955     0.179    -0.159
6    -1.512     1.625    -0.298
6    -0.224     1.951     0.467
6     0.809     0.906     0.169
6     0.395    -0.422     0.063
7    -0.990    -0.723     0.147
6    -1.416    -2.095     0.449
6     1.328    -1.430    -0.138
6     2.662    -1.111    -0.240
6     3.083     0.199    -0.156
6     2.156     1.207     0.049
O=C1CC[C@]2([C@]1(C)CCCC2)O
8     2.166    -1.350     0.309
6     1.479    -0.352     0.275
6     1.684     0.885     1.114
6     0.565     1.846     0.700
6    -0.529     0.929     0.106
6     0.292    -0.138    -0.669
6     0.914     0.442    -1.964
6    -0.500    -1.392    -1.009
6    -1.356    -1.951     0.128
6    -2.255    -0.881     0.750
6    -1.337     0.255     1.247
8    -1.382     1.617    -0.818
O=C1CC[C@H]2C(=O)[C@]1(C)CCC2
8     2.455     0.533     0.179
6     1.379     0.305    -0.329
6     0.849     1.043    -1.529
6    -0.522     1.660    -1.197
6    -1.489     0.663    -0.496
6    -0.894    -0.726    -0.464
8    -1.457    -1.719    -0.873
6     0.447    -0.775     0.249
6     1.126    -2.136     0.130
6     0.139    -0.413     1.726
6    -0.557     0.932     1.854
6    -1.807     1.025     0.980
O=C1CC[C@@]2([C@@]1(C)CCCC2)O
8    -2.175     1.329    -0.325
6    -1.460     0.343    -0.259
6    -1.695    -0.902    -1.069
6    -0.577    -1.847    -0.665
6     0.526    -0.930    -0.102
6    -0.286     0.157     0.660
6    -0.887    -0.409     1.964
6     0.512     1.417     0.972
6     1.351     1.942    -0.163
6     2.216     0.859    -0.741
6     1.342    -0.296    -1.254
8     1.393    -1.579     0.818
O=C1CCSc2c(N1)cccc2
8    -2.929     1.416     0.297
6    -1.844     0.947    -0.075
6    -1.787    -0.056    -1.214
6    -1.741    -1.520    -0.762
16    -0.457    -1.744     0.531
6     0.805    -0.584     0.110
6     0.605     0.802     0.169
7    -0.680     1.351     0.453
6     1.676     1.676     0.022
6     2.945     1.171    -0.201
6     3.157    -0.184    -0.273
6     2.101    -1.057    -0.117
O=C1CCOc2c1c(O)ccc2
8     0.970     2.318    -0.033
6     1.077     1.092     0.047
6     2.426     0.455     0.247
6     2.482    -0.951    -0.344
8     1.372    -1.758     0.064
6     0.123    -1.194     0.031
6    -0.061     0.194     0.017
6    -1.379     0.694    -0.022
8    -1.604     2.031    -0.028
6    -2.478    -0.161    -0.043
6    -2.232    -1.533     0.012
6    -0.944    -2.049     0.050
O=C1CCNc2c(N1)cccc2
8     3.085     0.888     0.308
6     1.971     0.549    -0.068
6     1.774    -0.559    -1.109
6     1.306    -1.858    -0.441
7     0.378    -1.541     0.670
6    -0.714    -0.701     0.323
6    -0.466     0.667     0.124
7     0.845     1.192     0.337
6    -1.506     1.525    -0.218
6    -2.805     1.051    -0.316
6    -3.064    -0.288    -0.097
6    -2.031    -1.162     0.216
O=C1CC=Nc2c(N1)cccc2
8     3.138    -0.947     0.104
6     2.009    -0.539    -0.121
6     1.753     0.663    -0.983
6     1.312     1.771    -0.052
7     0.156     1.768     0.495
6    -0.747     0.725     0.217
6    -0.421    -0.642     0.187
7     0.903    -1.114     0.426
6    -1.440    -1.572    -0.033
6    -2.740    -1.172    -0.231
6    -3.062     0.171    -0.216
6    -2.078     1.095     0.019
O=C1CC(N2N1CCC2=O)(C)C
8    -2.924     0.516    -0.132
6    -1.811     0.062    -0.057
6    -1.397    -1.385    -0.165
6     0.127    -1.459     0.017
7     0.468    -0.013     0.121
7    -0.694     0.757     0.123
6    -0.366     2.177     0.227
6     1.110     2.157    -0.138
6     1.564     0.729    -0.033
8     2.701     0.297    -0.066
6     0.514    -2.154     1.297
6     0.820    -2.078    -1.169
O=C1CC(C)(C)Cc2c1cc[nH]2
8    -0.075    -2.621    -0.009
6     0.106    -1.431     0.163
6     1.458    -0.892     0.536
6     1.787     0.486    -0.053
6     3.146     0.940     0.478
6     1.815     0.379    -1.576
6     0.703     1.484     0.393
6    -0.650     0.909     0.194
6    -0.946    -0.428     0.072
6    -2.333    -0.543    -0.144
6    -2.872     0.711    -0.138
7    -1.814     1.610     0.076
O=C1CC(C)(C)CC2=C1CCO2
8     0.080     2.668     0.045
6    -0.135     1.470     0.131
6    -1.500     0.921     0.501
6    -1.818    -0.487    -0.035
6    -3.136    -0.968     0.570
6    -1.944    -0.426    -1.554
6    -0.683    -1.461     0.352
6     0.645    -0.820     0.135
6     0.909     0.470    -0.011
6     2.373     0.667    -0.262
6     2.859    -0.757     0.051
8     1.745    -1.623     0.046
O=C1CC(=O)c2c(O1)cccc2
8     3.033    -1.111     0.276
6     1.989    -0.575    -0.024
6     1.882     0.873    -0.466
6     0.519     1.498    -0.034
8     0.386     2.664     0.181
6    -0.615     0.561    -0.031
6    -0.397    -0.806    -0.057
8     0.881    -1.372    -0.059
6    -1.448    -1.715    -0.024
6    -2.736    -1.231     0.010
6    -2.987     0.131     0.057
6    -1.934     1.023     0.038
O=C1CC(=Nn2c(N1)nnc2)C
8     2.427    -1.821     0.120
6     1.461    -1.131    -0.126
6     1.507     0.112    -0.998
6     1.245     1.320    -0.121
7     0.077     1.621     0.314
7    -0.924     0.687     0.028
6    -0.908    -0.675     0.131
7     0.224    -1.418     0.410
7    -2.119    -1.159     0.030
7    -2.973    -0.070    -0.141
6    -2.245     0.996    -0.121
6     2.371     2.198     0.327
O=C1C=Cc2c(CN1)cccc2
8     3.185    -0.101     0.990
6     2.256     0.048     0.191
6     1.772    -1.141    -0.591
6     0.472    -1.490    -0.653
6    -0.701    -0.723    -0.240
6    -0.730     0.671    -0.347
6     0.485     1.371    -0.881
7     1.632     1.230     0.019
6    -1.878     1.358     0.013
6    -2.992     0.684     0.456
6    -2.978    -0.682     0.533
6    -1.853    -1.396     0.180
O=C1C=Cc2c(C1=O)cccc2
8    -3.202    -0.000    -0.014
6    -2.023    -0.294     0.015
6    -1.543    -1.663     0.073
6    -0.231    -1.941     0.017
6     0.807    -0.919    -0.033
6     0.460     0.449     0.007
6    -0.959     0.836    -0.008
8    -1.342     1.995    -0.042
6     1.456     1.410     0.038
6     2.794     1.058     0.062
6     3.144    -0.300     0.003
6     2.148    -1.292    -0.097
O=C1C=Cc2c(C1=N)cccc2
8    -3.238     0.044    -0.049
6    -2.012    -0.234    -0.023
6    -1.569    -1.600    -0.012
6    -0.262    -1.901     0.017
6     0.771    -0.911     0.015
6     0.426     0.457    -0.025
6    -0.995     0.818     0.019
7    -1.273     2.116     0.119
6     1.442     1.407    -0.093
6     2.768     1.022    -0.060
6     3.102    -0.316     0.033
6     2.129    -1.269     0.055
O=C1C=Cc2c(C1=C)cccc2
8     3.256    -0.064    -0.031
6     1.996     0.188     0.011
6     1.555     1.552     0.020
6     0.247     1.867     0.013
6    -0.762     0.890    -0.001
6    -0.396    -0.481     0.022
6     1.010    -0.815     0.019
6     1.415    -2.171    -0.017
6    -1.440    -1.415     0.024
6    -2.745    -1.048    -0.004
6    -3.097     0.293    -0.016
6    -2.121     1.224    -0.029
O=C1C=C[C@]2(C=C1)C=CC(=O)O2
8     3.862    -0.114    -0.139
6     2.636    -0.071    -0.100
6     1.850    -1.159     0.511
6     0.531    -1.078     0.632
6    -0.258     0.114     0.162
6     0.563     1.126    -0.582
6     1.886     1.055    -0.676
6    -1.032     0.788     1.292
6    -2.353     0.654     1.076
6    -2.533    -0.110    -0.190
8    -3.530    -0.489    -0.742
8    -1.301    -0.387    -0.715
O=C1C=CSc2c(N1)cccc2
8    -2.965     1.512    -0.216
6    -1.949     0.861     0.051
6    -2.065    -0.301     0.984
6    -1.472    -1.475     0.783
16    -0.307    -1.838    -0.479
6     0.882    -0.574    -0.144
6     0.541     0.771    -0.181
7    -0.766     1.218    -0.486
6     1.523     1.733     0.006
6     2.828     1.359     0.237
6     3.169     0.030     0.287
6     2.205    -0.930     0.108
O=C1C=CC(=O)c2c1cccc2
8     0.905    -2.682    -0.175
6     0.918    -1.476    -0.025
6     2.192    -0.732     0.163
6     2.235     0.574     0.159
6     1.040     1.395    -0.009
8     1.120     2.619    -0.111
6    -0.286     0.706    -0.028
6    -0.343    -0.689     0.010
6    -1.570    -1.329     0.059
6    -2.755    -0.593     0.098
6    -2.679     0.788     0.009
6    -1.450     1.441    -0.054
O=C1C=CC(=N)c2c1cccc2
8     1.432    -2.440    -0.002
6     1.217    -1.236    -0.004
6     2.300    -0.278     0.016
6     2.088     1.043     0.026
6     0.755     1.614    -0.001
7     0.454     2.883    -0.058
6    -0.388     0.689     0.023
6    -0.164    -0.692    -0.002
6    -1.246    -1.570    -0.034
6    -2.529    -1.098    -0.026
6    -2.763     0.270     0.025
6    -1.707     1.146     0.047
O1Cc2c(C1)ccc1c2COC1
8     2.942     0.946     0.074
6     1.677     1.552    -0.101
6     0.690     0.428    -0.079
6     1.366    -0.778    -0.011
6     2.840    -0.468     0.074
6     0.705    -2.012     0.008
6    -0.709    -1.989    -0.067
6    -1.367    -0.766    -0.019
6    -0.683     0.438    -0.038
6    -1.677     1.558     0.020
8    -2.943     0.939     0.016
6    -2.841    -0.474     0.094
O1BO[C@H]2[C@@H](C1)O[C@H]1[C@@H]2OBO1
8    -2.806    -0.501    -0.002
5    -2.511     0.657    -0.647
8    -1.357     1.365    -0.447
6    -0.347     0.914     0.464
6    -0.500    -0.565     0.786
6    -1.928    -1.038     1.004
8     0.026    -1.217    -0.402
6     1.100    -0.443    -0.917
6     0.978     0.960    -0.277
8     2.075     1.037     0.652
5     2.856    -0.077     0.460
8     2.351    -0.947    -0.471
O/C=C\1/Cc2c(C1=O)cccc2
8    -3.521     0.186    -0.107
6    -2.716    -0.907    -0.049
6    -1.378    -0.712     0.048
6    -0.281    -1.759     0.059
6     0.958    -0.921     0.034
6     0.659     0.439     0.032
6    -0.796     0.586     0.066
8    -1.428     1.681     0.069
6     1.633     1.431    -0.010
6     2.958     1.010    -0.068
6     3.260    -0.345    -0.058
6     2.296    -1.309    -0.005
Nn1cnc2c(c1=O)cccc2
7     3.259    -0.025     0.028
7     1.860    -0.275     0.026
6     1.423    -1.579     0.005
7     0.167    -1.897    -0.014
6    -0.773    -0.882    -0.008
6    -0.412     0.469     0.007
6     0.997     0.820    -0.011
8     1.447     1.954    -0.056
6    -1.393     1.466     0.038
6    -2.718     1.115     0.034
6    -3.082    -0.231    -0.011
6    -2.135    -1.217    -0.026
Nc1nc2nccnc2c(=O)[nH]1
7    -3.166    -1.308     0.005
6    -1.935    -0.686    -0.001
7    -0.837    -1.507    -0.002
6     0.397    -0.864    -0.002
7     1.510    -1.719     0.000
6     2.693    -1.118     0.003
6     2.851     0.295    -0.007
7     1.790     1.166     0.006
6     0.551     0.555     0.003
6    -0.640     1.415    -0.002
8    -0.671     2.626     0.001
7    -1.890     0.716    -0.006
Nc1nc2NCCNc2c(=O)[nH]1
7    -3.150    -1.227    -0.088
6    -1.915    -0.680    -0.072
7    -0.821    -1.480    -0.012
6     0.388    -0.887     0.074
7     1.451    -1.696     0.105
6     2.784    -1.058     0.146
6     2.858     0.371    -0.428
7     1.731     1.123     0.084
6     0.513     0.508     0.076
6    -0.646     1.283     0.017
8    -0.686     2.643     0.062
7    -1.842     0.658     0.001
Nc1nc(N)[nH+]c2c1cccn2
7    -0.647     2.680     0.028
6    -0.697     1.357     0.011
7    -1.901     0.746    -0.026
6    -1.958    -0.616     0.006
7    -3.118    -1.319    -0.033
7    -0.807    -1.345     0.047
6     0.423    -0.790     0.009
6     0.529     0.603    -0.012
6     1.806     1.182    -0.014
6     2.951     0.324    -0.029
6     2.754    -1.050     0.007
7     1.492    -1.628     0.003
Nc1nc(N)[nH+]c2c1cccc2
7    -0.694     2.718     0.005
6    -0.719     1.368    -0.000
7    -1.889     0.687    -0.006
6    -1.922    -0.674     0.004
7    -3.130    -1.294    -0.002
7    -0.794    -1.440     0.005
6     0.445    -0.887    -0.002
6     0.544     0.585     0.000
6     1.800     1.174    -0.002
6     2.924     0.349    -0.004
6     2.897    -1.053     0.005
6     1.619    -1.645    -0.003
Nc1nc(=O)c2c([nH]1)nccn2
7    -3.246     1.125    -0.017
6    -1.966     0.635     0.002
7    -1.808    -0.685    -0.015
6    -0.636    -1.325     0.002
8    -0.554    -2.572    -0.008
6     0.572    -0.532     0.036
6     0.345     0.913    -0.005
7    -0.896     1.425     0.030
7     1.445     1.671     0.002
6     2.671     1.137    -0.028
6     2.886    -0.259    -0.013
7     1.817    -1.088     0.013
Nc1cccc2c1cc[nH]c2=O
7    -2.678    -1.484     0.080
6    -1.863    -0.398     0.024
6    -2.405     0.873    -0.014
6    -1.599     2.012    -0.039
6    -0.222     1.836    -0.055
6     0.346     0.573    -0.036
6    -0.472    -0.564     0.004
6     0.104    -1.840    -0.048
6     1.486    -2.009    -0.028
7     2.278    -0.858    -0.035
6     1.741     0.414     0.009
8     2.516     1.377     0.097
N=C1c2ccccc2N(C1=O)C
7    -1.233    -2.420     0.039
6    -0.841    -1.189     0.008
6     0.534    -0.737     0.008
6     1.757    -1.382    -0.000
6     2.907    -0.619    -0.019
6     2.842     0.757    -0.018
6     1.636     1.427    -0.002
6     0.492     0.665     0.008
7    -0.855     1.098     0.010
6    -1.701     0.035    -0.017
8    -2.924     0.077    -0.054
6    -1.297     2.482     0.047
N=C1NCCC2(S1)CCCCC2
7     2.874     1.561    -0.213
6     2.079     0.502    -0.139
7     2.427    -0.762    -0.277
6     1.562    -1.925    -0.133
6     0.398    -1.666     0.792
6    -0.533    -0.559     0.304
16     0.447     0.996     0.218
6    -1.637    -0.291     1.333
6    -2.632     0.757     0.859
6    -3.262     0.366    -0.451
6    -2.202     0.110    -1.518
6    -1.148    -0.886    -1.055
N1[C@@H]2N[C@@H]3[C@H]1N[C@@H]1N[C@H]2N[C@@H]1N3
7    -1.331     0.710     1.064
6    -0.754     1.480    -0.024
7    -1.317     0.672    -1.099
6    -1.228    -0.770    -0.782
6    -1.238    -0.734     0.799
7    -0.003    -1.287     1.292
6     1.237    -0.741     0.795
7     1.300     0.689     1.141
6     0.841     1.454    -0.020
7     1.269     0.665    -1.174
6     1.232    -0.759    -0.788
7     0.006    -1.389    -1.207
N1Cc2c(C1)c1c([nH]2)cccc1
7     3.241     0.542     0.043
6     2.816    -0.858    -0.116
6     1.348    -0.733     0.063
6     0.918     0.517     0.066
6     2.071     1.451    -0.103
6    -0.526     0.514     0.058
6    -0.913    -0.844     0.048
7     0.263    -1.632     0.013
6    -2.246    -1.206    -0.025
6    -3.197    -0.203    -0.066
6    -2.842     1.123    -0.034
6    -1.517     1.510     0.043
N1CCNCC[NH2+]CCNCC1
7     0.616     1.831    -0.653
6     2.034     1.672    -0.280
6     2.486     0.217    -0.331
7     1.817    -0.591     0.721
6     1.696    -1.979     0.276
6     0.404    -2.172    -0.506
7    -0.784    -1.945     0.414
6    -2.032    -1.662    -0.380
6    -2.131    -0.190    -0.728
7    -2.119     0.598     0.519
6    -1.703     1.989     0.288
6    -0.207     2.250     0.494
N1CCNCCNCCNCC1
7    -0.863    -1.746     0.613
6    -1.891    -1.408    -0.382
6    -2.818    -0.281     0.008
7    -2.281     1.043    -0.282
6    -1.238     1.455     0.667
6    -0.262     2.429     0.035
7     0.863     1.746    -0.613
6     1.891     1.408     0.382
6     2.818     0.281    -0.008
7     2.281    -1.043     0.283
6     1.238    -1.455    -0.667
6     0.262    -2.429    -0.035
N#Cc1cnc2c(c1)cccc2
7    -4.207    -0.539    -0.030
6    -3.096    -0.304     0.006
6    -1.688    -0.012     0.032
6    -1.267     1.340     0.031
7    -0.016     1.715     0.001
6     0.932     0.734    -0.014
6     0.609    -0.653    -0.011
6    -0.760    -1.024    -0.006
6     1.668    -1.589     0.014
6     2.964    -1.174     0.015
6     3.274     0.193    -0.014
6     2.289     1.118    -0.019
N#Cc1cccc2c1cccc2
7     3.116     1.644    -0.022
6     2.300     0.828    -0.008
6     1.272    -0.181     0.014
6     1.617    -1.511     0.020
6     0.610    -2.494     0.004
6    -0.717    -2.153    -0.016
6    -1.099    -0.777    -0.006
6    -0.096     0.228     0.009
6    -0.474     1.593     0.019
6    -1.796     1.949     0.013
6    -2.795     0.962    -0.010
6    -2.456    -0.362    -0.013
N#Cc1ccc2c(c1)cccc2
7    -4.245     0.496    -0.110
6    -3.119     0.339    -0.017
6    -1.708     0.012     0.055
6    -1.375    -1.368     0.027
6    -0.059    -1.739     0.018
6     0.971    -0.776     0.023
6     0.635     0.610     0.061
6    -0.739     1.005     0.103
6     1.693     1.562     0.018
6     2.996     1.152    -0.057
6     3.322    -0.222    -0.073
6     2.333    -1.156    -0.030
N#Cc1ccc2c(c1)CCCN2
7    -4.259     0.560     0.045
6    -3.140     0.294     0.053
6    -1.750    -0.053     0.034
6    -1.357    -1.381     0.152
6    -0.027    -1.737     0.092
6     0.982    -0.774    -0.117
6     0.575     0.584    -0.208
6    -0.760     0.923    -0.126
6     1.645     1.618    -0.356
6     2.761     1.224     0.599
6     3.340    -0.094     0.131
7     2.314    -1.079    -0.263
N#Cc1ccc(c(c1)C#N)C#N
7     4.253    -0.466    -0.047
6     3.154    -0.167     0.005
6     1.750     0.182     0.027
6     1.349     1.530    -0.005
6    -0.009     1.797    -0.012
6    -0.950     0.768     0.006
6    -0.521    -0.579     0.027
6     0.826    -0.867     0.061
6    -1.486    -1.655     0.006
7    -2.252    -2.504    -0.033
6    -2.366     1.039    -0.005
7    -3.499     1.215    -0.014
N#Cc1cc(C)cc(c1N)C#N
7    -3.360     1.434     0.171
6    -2.434     0.777     0.051
6    -1.200     0.043    -0.058
6    -1.188    -1.354     0.036
6     0.017    -2.077     0.015
6     0.015    -3.585    -0.004
6     1.215    -1.344    -0.024
6     1.198     0.057    -0.090
6    -0.008     0.799    -0.152
7    -0.012     2.145    -0.218
6     2.417     0.809     0.041
7     3.345     1.459     0.205
N#Cc1cc(C#N)c(=O)[nH]c1N
7     3.537     1.570     0.036
6     2.499     1.081     0.020
6     1.235     0.433     0.007
6     0.026     1.151    -0.008
6    -1.174     0.461     0.033
6    -2.435     1.133    -0.013
7    -3.450     1.662    -0.056
6    -1.227    -0.977     0.038
8    -2.256    -1.637     0.062
7     0.025    -1.638    -0.032
6     1.226    -0.981    -0.036
7     2.336    -1.696    -0.054
N#Cc1c(F)c(F)cc(c1F)F
7    -0.612    -3.430     0.001
6    -0.411    -2.296    -0.005
6    -0.139    -0.894     0.004
6     1.143    -0.352     0.030
9     2.210    -1.193     0.006
6     1.381     0.988     0.019
9     2.662     1.414    -0.017
6     0.334     1.958    -0.000
6    -0.976     1.401    -0.029
6    -1.188     0.043    -0.043
9    -2.455    -0.426     0.003
9    -2.056     2.198     0.023
N#Cc1c(C)[nH]c2c1cccc2
7    -2.878     1.979     0.026
6    -2.070     1.172     0.015
6    -1.055     0.177    -0.002
6    -1.290    -1.171    -0.017
6    -2.583    -1.915     0.002
7    -0.081    -1.825    -0.029
6     0.947    -0.876    -0.001
6     0.364     0.398    -0.006
6     1.163     1.547    -0.042
6     2.532     1.400    -0.034
6     3.115     0.113     0.042
6     2.328    -1.025     0.045
N#C[C@H]1NCCc2c1cccc2
7    -2.497     1.814    -0.938
6    -1.938     1.170    -0.182
6    -1.203     0.287     0.771
7    -1.814    -1.032     0.816
6    -1.457    -1.863    -0.346
6     0.033    -2.132    -0.327
6     0.844    -0.894    -0.137
6     0.264     0.247     0.385
6     1.015     1.407     0.560
6     2.341     1.426     0.207
6     2.935     0.293    -0.311
6     2.193    -0.852    -0.478
N#C[C@H]1CCCc2c1cccc2
7    -2.676     1.767    -0.698
6    -2.062     1.058    -0.023
6    -1.289     0.110     0.784
6    -1.858    -1.322     0.557
6    -1.151    -2.037    -0.577
6     0.303    -2.226    -0.186
6     0.943    -0.879     0.031
6     0.175     0.258     0.356
6     0.766     1.508     0.297
6     2.092     1.644    -0.007
6     2.885     0.538    -0.220
6     2.317    -0.712    -0.198
N#CC1=C(C)NC(=C(C1)C#N)C
7     3.454     1.629     0.028
6     2.486     1.017     0.024
6     1.239     0.334    -0.013
6     1.202    -1.014     0.004
6     2.400    -1.898     0.082
7    -0.000    -1.668    -0.041
6    -1.215    -0.999    -0.033
6    -1.228     0.334    -0.046
6     0.006     1.219    -0.148
6    -2.477     1.029     0.022
7    -3.446     1.623     0.091
6    -2.422    -1.871     0.014
N#CC1=C(C)C(=N)C(=O)NC1=O
7     3.514     0.570     0.031
6     2.383     0.377     0.012
6     0.964     0.131    -0.005
6     0.068     1.143    -0.011
6     0.453     2.584    -0.005
6    -1.333     0.807    -0.007
7    -2.190     1.823    -0.020
6    -1.753    -0.595     0.008
8    -2.946    -0.912     0.026
7    -0.770    -1.570     0.017
6     0.598    -1.288    -0.016
8     1.426    -2.179    -0.033
N#CC1=C(C#N)C(=O)C=CC1=O
7     1.890     2.522    -0.070
6     1.415     1.478    -0.052
6     0.636     0.242     0.041
6    -0.697     0.209     0.040
6    -1.416     1.446     0.038
7    -1.990     2.436     0.014
6    -1.481    -1.002     0.013
8    -2.720    -1.058    -0.006
6    -0.627    -2.210    -0.043
6     0.702    -2.261    -0.089
6     1.516    -0.975    -0.002
8     2.771    -0.975     0.096
N#CC(=c1ccc(=C)cc1)C#N
7    -2.835    -2.170     0.046
6    -2.242    -1.191     0.006
6    -1.487    -0.000    -0.021
6    -0.058    -0.012     0.009
6     0.684     1.177     0.093
6     2.047     1.182     0.092
6     2.773    -0.012     0.026
6     4.224    -0.018    -0.082
6     2.044    -1.199    -0.036
6     0.677    -1.200    -0.039
6    -2.189     1.209    -0.039
7    -2.716     2.227    -0.054
N#C/C=C\C#Cc1ccccc1
7     3.387     1.863    -0.312
6     3.547     0.742    -0.147
6     3.710    -0.659     0.025
6     2.634    -1.442     0.194
6     1.294    -0.991     0.197
6     0.153    -0.663     0.146
6    -1.226    -0.255     0.076
6    -1.575     1.034     0.374
6    -2.906     1.435     0.288
6    -3.858     0.536    -0.094
6    -3.519    -0.742    -0.384
6    -2.203    -1.169    -0.309
N#C/C=C\1/OC(C=C1C#N)(C)C
7    -3.488    -0.923    -0.015
6    -2.380    -1.205     0.001
6    -1.032    -1.597     0.036
6    -0.003    -0.682    -0.009
8     1.254    -1.112     0.016
6     2.182     0.031     0.003
6     1.256     1.216    -0.050
6    -0.030     0.746    -0.053
6    -1.178     1.575    -0.030
7    -2.065     2.295     0.040
6     3.030    -0.142    -1.255
6     2.960    -0.059     1.307
Ic1ccc2c(c1O)nccc2
53    -2.254    -0.013    -0.023
6    -0.203     0.386     0.059
6     0.241     1.726     0.078
6     1.569     2.046     0.064
6     2.555     1.008     0.013
6     2.106    -0.339     0.037
6     0.721    -0.632     0.065
8     0.308    -1.920     0.092
7     2.945    -1.409    -0.001
6     4.234    -1.163    -0.050
6     4.783     0.105    -0.089
6     3.964     1.207    -0.055
Ic1ccc2c(c1)c(=O)cc[nH]2
53    -2.403    -0.127    -0.005
6    -0.373     0.418     0.020
6    -0.000     1.760     0.032
6     1.318     2.118     0.016
6     2.318     1.132    -0.005
6     1.946    -0.224     0.004
6     0.592    -0.556     0.025
6     2.946    -1.314     0.007
8     2.590    -2.492     0.007
6     4.317    -0.858    -0.000
6     4.596     0.482    -0.023
7     3.672     1.458    -0.024
Ic1cc2C=[NH+][BH2-]Oc2c(c1)I
53    -3.304     0.419    -0.031
6    -1.379    -0.375     0.100
6    -1.152    -1.707     0.139
6     0.107    -2.207     0.107
6     0.403    -3.631     0.116
7     1.564    -4.109    -0.062
5     2.843    -3.138    -0.429
8     2.469    -1.814     0.108
6     1.237    -1.351     0.092
6     0.989     0.023     0.087
6    -0.318     0.515     0.066
53     2.589     1.357    -0.006
Ic1cc(C)c2c(c1)cc(o2)C
53     2.437     0.158     0.011
6     0.344    -0.069    -0.035
6    -0.172    -1.371    -0.010
6    -1.542    -1.610    -0.006
6    -2.120    -2.997    -0.016
6    -2.328    -0.473    -0.011
6    -1.842     0.836    -0.052
6    -0.459     1.053    -0.068
6    -3.023     1.668    -0.032
6    -4.100     0.841     0.019
8    -3.711    -0.470     0.024
6    -5.563     1.082     0.065
I/C=C\1/OC(=N)c2c1cccc2
53    -2.237    -0.055     0.005
6    -0.651     1.283     0.067
6     0.645     0.901    -0.038
8     1.589     1.936    -0.025
6     2.875     1.418     0.003
7     3.904     2.135    -0.008
6     2.747    -0.034    -0.001
6     1.381    -0.359    -0.062
6     0.995    -1.682    -0.096
6     1.951    -2.682    -0.029
6     3.304    -2.321     0.065
6     3.724    -1.015     0.080
I/C=C/1\OC=Nc2c1cccc2
53     2.382    -0.135    -0.026
6     0.437    -0.945    -0.025
6    -0.604    -0.127     0.085
8    -0.283     1.224     0.252
6    -1.214     2.195     0.069
7    -2.449     2.000    -0.093
6    -2.908     0.675    -0.066
6    -2.036    -0.419     0.039
6    -2.592    -1.691     0.120
6    -3.951    -1.878     0.066
6    -4.793    -0.803    -0.085
6    -4.278     0.459    -0.159
Fc1ccc2c(c1)sccc2=O
9     3.684    -0.332    -0.005
6     2.385     0.017    -0.007
6     2.064     1.350     0.007
6     0.751     1.706     0.011
6    -0.274     0.735    -0.002
6     0.104    -0.610     0.004
6     1.453    -0.983    -0.015
16    -1.036    -1.932     0.014
6    -2.568    -1.143    -0.003
6    -2.736     0.208    -0.039
6    -1.667     1.204    -0.005
8    -1.932     2.401     0.014
Fc1ccc2c(c1)ccc(=O)o2
9    -3.739    -0.332    -0.033
6    -2.416    -0.028     0.001
6    -2.052     1.292     0.016
6    -0.718     1.600     0.017
6     0.218     0.588     0.015
6    -0.152    -0.753     0.021
6    -1.518    -1.049     0.007
6     0.897    -1.753     0.025
6     2.165    -1.338    -0.005
6     2.549     0.051    -0.016
8     3.676     0.468    -0.023
8     1.534     0.971     0.001
Fc1ccc2c(c1)c([O-])cc[nH+]2
9    -3.308    -0.767    -0.050
6    -2.110    -0.149     0.026
6    -2.076     1.269    -0.005
6    -0.838     1.859     0.019
6     0.338     1.097     0.013
6     0.276    -0.294     0.042
6    -0.991    -0.902     0.045
6     1.470    -1.093     0.002
8     1.416    -2.362     0.011
6     2.706    -0.400    -0.055
6     2.710     0.973    -0.012
7     1.597     1.714    -0.010
Fc1ccc2c(c1)c(=O)cco2
9     3.353     0.723     0.018
6     2.111     0.138    -0.009
6     2.034    -1.229     0.005
6     0.813    -1.829    -0.017
6    -0.315    -1.025    -0.009
6    -0.236     0.338    -0.000
6     1.023     0.945    -0.014
6    -1.449     1.151    -0.004
8    -1.438     2.375    -0.009
6    -2.688     0.393     0.015
6    -2.645    -0.941     0.016
8    -1.528    -1.688    -0.001
Fc1ccc2c(c1)c(=O)cc[nH]2
9    -3.305    -0.786    -0.068
6    -2.106    -0.151     0.014
6    -2.096     1.260     0.045
6    -0.853     1.868     0.045
6     0.328     1.112     0.014
6     0.281    -0.297     0.020
6    -0.982    -0.909     0.023
6     1.497    -1.115     0.015
8     1.427    -2.363     0.034
6     2.726    -0.383    -0.035
6     2.692     0.984    -0.046
7     1.578     1.734    -0.027
Fc1ccc2c(c1)C(=O)C(=O)N2
9    -3.578    -0.740    -0.029
6    -2.342    -0.182    -0.001
6    -2.245     1.197    -0.024
6    -1.006     1.829    -0.005
6     0.119     1.016     0.023
6     0.001    -0.379     0.045
6    -1.246    -1.002     0.029
6     1.355    -0.933     0.020
8     1.753    -2.066    -0.003
6     2.291     0.319    -0.001
8     3.507     0.317    -0.060
7     1.479     1.403     0.039
Fc1ccc2c(c1)C(=N)C(=O)N2
9    -3.546     0.740    -0.058
6    -2.309     0.176     0.005
6    -2.230    -1.203     0.040
6    -0.974    -1.822     0.038
6     0.142    -1.002     0.015
6     0.032     0.398     0.010
6    -1.210     1.019    -0.004
6     1.386     0.920     0.020
7     1.719     2.171     0.060
6     2.302    -0.270    -0.013
8     3.537    -0.242    -0.065
7     1.505    -1.368    -0.002
Fc1cc2nccnc2cc1F
9     2.743     1.261     0.042
6     1.528     0.704     0.012
6     0.375     1.452     0.022
6    -0.819     0.727     0.001
7    -1.993     1.368    -0.053
6    -3.114     0.720    -0.057
6    -3.135    -0.727     0.095
7    -1.982    -1.380     0.058
6    -0.824    -0.712    -0.023
6     0.408    -1.458    -0.081
6     1.522    -0.702    -0.040
9     2.753    -1.255    -0.000
Fc1cc2ccccc2cc1F
9     2.733    -1.330     0.015
6     1.536    -0.696     0.004
6     0.387    -1.400     0.003
6    -0.859    -0.713     0.003
6    -2.098    -1.383    -0.016
6    -3.298    -0.710    -0.026
6    -3.292     0.720     0.017
6    -2.092     1.381     0.022
6    -0.854     0.704     0.002
6     0.384     1.396    -0.002
6     1.539     0.698    -0.004
9     2.733     1.331    -0.018
F[B-]1(F)[NH+]=Cc2c(O1)cccc2
9     2.862     0.474    -0.743
5     1.664     0.160     0.025
9     2.086     0.215     1.388
7     1.343    -1.330    -0.267
6     0.151    -1.758    -0.225
6    -0.900    -0.869    -0.089
6    -0.619     0.586    -0.181
8     0.570     0.995    -0.321
6    -1.643     1.464    -0.138
6    -3.042     1.029     0.075
6    -3.312    -0.268     0.164
6    -2.284    -1.193     0.090
F[B-]1(F)OC=Cc2[n+]1cncc2
9     1.629     1.127     1.148
5     1.262     0.493    -0.005
9     1.508     1.312    -1.077
8     1.967    -0.739    -0.155
6     1.432    -1.956    -0.046
6     0.091    -2.157     0.062
6    -0.811    -1.038     0.041
7    -0.285     0.229     0.047
6    -1.124     1.275     0.055
7    -2.432     1.232     0.015
6    -2.949    -0.001    -0.066
6    -2.188    -1.144    -0.019
F[B-]1(F)OC=Cc2[n+]1cccc2
9    -1.618    -1.547     0.741
5    -1.242    -0.474    -0.027
9    -1.537    -0.717    -1.349
8    -1.892     0.713     0.443
6    -1.365     1.935     0.272
6    -0.053     2.106    -0.037
6     0.847     0.966    -0.043
7     0.312    -0.281     0.073
6     1.103    -1.366     0.164
6     2.461    -1.284     0.129
6     3.032    -0.039    -0.038
6     2.239     1.067    -0.134
F/C=C/1\CNCC2=CCCC[C@H]12
9    -3.325    -0.891    -0.164
6    -2.111    -1.074     0.464
6    -1.113    -0.279     0.102
6    -1.304     0.898    -0.825
7    -0.883     2.150    -0.161
6     0.403     2.077     0.587
6     1.118     0.792     0.287
6     2.362     0.783    -0.168
6     3.159    -0.465    -0.428
6     2.476    -1.703     0.076
6     0.972    -1.652    -0.192
6     0.328    -0.475     0.544
Cn1ccc2c(c1=O)cccc2
6    -3.349     0.058    -0.217
7    -1.941    -0.294     0.024
6    -1.543    -1.637     0.137
6    -0.229    -1.992     0.094
6     0.770    -0.947    -0.020
6     0.371     0.400     0.042
6    -1.047     0.758     0.036
8    -1.451     1.929     0.006
6     1.323     1.432     0.089
6     2.669     1.129     0.040
6     3.081    -0.203    -0.109
6     2.152    -1.225    -0.130
Cn1c(=O)ccc2c1ncnc2
6     1.415     2.211    -0.000
7     1.022     0.792    -0.004
6     1.968    -0.251     0.002
8     3.189     0.009     0.003
6     1.531    -1.575    -0.003
6     0.253    -1.857    -0.001
6    -0.675    -0.936     0.000
6    -0.331     0.418    -0.000
7    -1.288     1.368    -0.000
6    -2.596     1.037     0.000
7    -2.970    -0.277     0.002
6    -2.038    -1.255     0.001
Cn1c(=O)ccc2c1cccc2
6    -1.370     2.160     0.011
7    -0.967     0.748     0.010
6    -1.965    -0.195     0.006
8    -3.151     0.113    -0.067
6    -1.543    -1.589     0.059
6    -0.242    -1.946     0.015
6     0.778    -0.929     0.011
6     0.391     0.420     0.021
6     1.363     1.416     0.036
6     2.685     1.088    -0.001
6     3.085    -0.229    -0.044
6     2.144    -1.219    -0.036
Clc1cnc2c(c1)ccc(c2)Cl
17    -4.186     0.201     0.053
6    -2.468    -0.036    -0.023
6    -1.983    -1.357    -0.042
7    -0.710    -1.665    -0.043
6     0.187    -0.634    -0.030
6    -0.222     0.724    -0.048
6    -1.602     1.007    -0.039
6     0.758     1.742    -0.044
6     2.076     1.428    -0.007
6     2.488     0.086     0.024
6     1.578    -0.948     0.014
17     4.192    -0.225     0.030
Clc1ccc2c(n1)c(C)ccc2
17     3.222     0.416     0.006
6     1.589    -0.188    -0.008
6     1.404    -1.601    -0.017
6     0.098    -2.042    -0.005
6    -0.975    -1.118     0.007
6    -0.655     0.269    -0.001
7     0.644     0.708    -0.002
6    -1.696     1.245    -0.006
6    -1.360     2.710     0.003
6    -3.006     0.794    -0.011
6    -3.328    -0.586     0.004
6    -2.333    -1.534     0.017
Clc1ccc2c(c1)oc(=O)cc2
17    -3.516     0.711     0.030
6    -1.942    -0.005    -0.005
6    -1.820    -1.387     0.050
6    -0.561    -1.967     0.034
6     0.594    -1.183    -0.026
6     0.407     0.205    -0.088
6    -0.828     0.807    -0.083
8     1.487     1.068    -0.090
6     2.776     0.613     0.007
8     3.634     1.444     0.117
6     2.981    -0.828     0.007
6     1.950    -1.698    -0.020
Clc1ccc2c(c1)ccc(n2)C
17     3.622    -0.236     0.038
6     1.911     0.074    -0.003
6     1.480     1.411    -0.003
6     0.137     1.682    -0.030
6    -0.812     0.636    -0.045
6    -0.371    -0.708    -0.064
6     1.028    -0.968    -0.036
6    -1.365    -1.736    -0.042
6    -2.699    -1.368     0.038
6    -3.042     0.032     0.023
7    -2.134     0.983    -0.026
6    -4.470     0.494     0.081
Clc1ccc2c(c1)ccc(=O)o2
17    -3.712     0.248    -0.020
6    -2.010    -0.092     0.017
6    -1.564    -1.402    -0.003
6    -0.221    -1.674    -0.005
6     0.668    -0.623     0.012
6     0.243     0.695     0.029
6    -1.121     0.956     0.031
6     1.248     1.705     0.020
6     2.564     1.419    -0.030
6     2.997     0.025    -0.020
8     4.116    -0.376    -0.027
8     2.005    -0.931     0.033
Clc1ccc2c(c1)ccc(=O)[nH]2
17    -3.698     0.296     0.006
6    -2.008    -0.097     0.002
6    -1.601    -1.419     0.028
6    -0.260    -1.723     0.013
6     0.701    -0.706    -0.026
6     0.281     0.635    -0.035
6    -1.092     0.910    -0.016
6     1.257     1.699    -0.014
6     2.565     1.376     0.041
6     3.028    -0.009     0.017
8     4.229    -0.286     0.016
7     2.067    -0.995    -0.042
Clc1ccc2c(c1)c(=O)cco2
17     3.392    -0.421     0.017
6     1.746     0.134    -0.001
6     1.492     1.514    -0.028
6     0.211     1.967    -0.031
6    -0.831     1.052    -0.013
6    -0.598    -0.314    -0.007
6     0.723    -0.758     0.008
6    -1.733    -1.257     0.000
8    -1.554    -2.469    -0.036
6    -3.040    -0.631     0.026
6    -3.121     0.723     0.035
8    -2.096     1.578     0.007
Clc1ccc2c(c1)C(=O)C(=O)N2
17    -3.573    -0.523     0.011
6    -1.948     0.092    -0.009
6    -1.734     1.454    -0.013
6    -0.442     1.971    -0.016
6     0.605     1.081    -0.001
6     0.376    -0.295    -0.006
6    -0.898    -0.811    -0.011
6     1.682    -0.962    -0.003
8     1.976    -2.128    -0.007
6     2.719     0.190     0.002
8     3.923     0.068     0.006
7     1.996     1.345     0.022
Clc1ccc2c(c1)C(=N)C(=O)N2
17     3.556    -0.513    -0.007
6     1.919     0.083     0.002
6     1.705     1.458     0.007
6     0.405     1.963     0.005
6    -0.637     1.059     0.000
6    -0.417    -0.332     0.006
6     0.876    -0.833     0.003
6    -1.722    -0.958     0.014
7    -1.955    -2.243     0.005
6    -2.721     0.143     0.002
8    -3.957     0.015    -0.019
7    -2.019     1.309     0.000
Clc1ccc2c(c1)C(=C)C(=O)N2
17     3.536    -0.520     0.033
6     1.907     0.077    -0.035
6     1.677     1.440    -0.027
6     0.381     1.924    -0.004
6    -0.655     1.024    -0.006
6    -0.422    -0.360    -0.048
6     0.875    -0.838    -0.055
6    -1.721    -1.016    -0.017
6    -2.129    -2.284     0.014
6    -2.729     0.106     0.017
8    -3.944    -0.009     0.013
7    -2.030     1.263     0.038
Clc1cc2nccnc2cc1Cl
17     2.472    -1.582     0.087
6     0.986    -0.701    -0.004
6    -0.196    -1.393    -0.034
6    -1.416    -0.701    -0.057
7    -2.582    -1.392    -0.153
6    -3.724    -0.718    -0.080
6    -3.706     0.714     0.157
7    -2.581     1.405     0.132
6    -1.404     0.714     0.003
6    -0.185     1.411    -0.009
6     0.991     0.716    -0.021
17     2.500     1.563    -0.064
Clc1cc2ccccc2cc1Cl
17     2.456     1.584    -0.015
6     0.965     0.705     0.031
6    -0.208     1.394     0.056
6    -1.438     0.702     0.039
6    -2.664     1.378    -0.010
6    -3.865     0.721    -0.080
6    -3.883    -0.707    -0.009
6    -2.686    -1.381     0.026
6    -1.450    -0.703     0.022
6    -0.211    -1.393     0.012
6     0.961    -0.698     0.008
17     2.449    -1.591    -0.018
Clc1cc(C)c2c(c1)cc(o2)C
17     3.402    -0.520    -0.007
6     1.701    -0.162     0.003
6     1.303     1.174    -0.001
6    -0.029     1.530    -0.001
6    -0.519     2.945     0.029
6    -0.912     0.462    -0.019
6    -0.539    -0.876     0.009
6     0.809    -1.211     0.018
6    -1.784    -1.598     0.027
6    -2.785    -0.689    -0.009
8    -2.279     0.588    -0.023
6    -4.251    -0.821    -0.003
Cl[Si-]1(Cl)(Cl)NCc2[n+]1cccc2
17     2.923     0.487    -0.042
14     0.814     0.207     0.053
17     0.716    -0.570    -1.899
17     1.006    -1.315     1.507
7     0.408     1.847     0.462
6    -1.006     2.277     0.463
6    -1.843     1.057     0.212
7    -1.123    -0.067     0.123
6    -1.737    -1.254    -0.057
6    -3.103    -1.347    -0.167
6    -3.863    -0.189    -0.084
6    -3.231     1.021     0.107
Cc1nc2ccccc2nc1C
6    -2.991     1.486    -0.031
6    -1.707     0.718    -0.026
7    -0.586     1.410    -0.051
6     0.588     0.698    -0.031
6     1.809     1.396     0.060
6     3.006     0.711     0.117
6     2.996    -0.701    -0.007
6     1.816    -1.400    -0.087
6     0.586    -0.713    -0.059
7    -0.596    -1.420    -0.021
6    -1.711    -0.723     0.023
6    -3.014    -1.460     0.125
Cc1nc2ccccc2c(=O)o1
6     3.214     1.359    -0.022
6     1.836     0.807     0.005
7     0.791     1.526     0.019
6    -0.447     0.873     0.022
6    -1.611     1.650    -0.020
6    -2.823     0.990    -0.034
6    -2.946    -0.391    -0.005
6    -1.792    -1.151     0.024
6    -0.546    -0.517     0.037
6     0.687    -1.307     0.015
8     0.782    -2.501    -0.031
8     1.849    -0.571    -0.002
Cc1nc2ccccc2c(=O)[nH]1
6     3.272    -1.343     0.061
6     1.921    -0.728    -0.001
7     0.877    -1.484    -0.035
6    -0.366    -0.869    -0.036
6    -1.518    -1.675     0.009
6    -2.751    -1.099     0.037
6    -2.899     0.277     0.021
6    -1.799     1.087    -0.012
6    -0.525     0.509    -0.037
6     0.650     1.367    -0.012
8     0.624     2.583     0.031
7     1.853     0.655    -0.027
Cc1n[nH]c2c1cc(cn2)C#N
6     2.532    -2.312    -0.043
6     2.013    -0.914     0.008
7     2.862     0.088    -0.071
7     2.129     1.261    -0.038
6     0.792     0.977     0.035
6     0.667    -0.422     0.097
6    -0.632    -0.959     0.114
6    -1.678    -0.035     0.037
6    -1.436     1.375     0.001
7    -0.195     1.874    -0.001
6    -3.033    -0.501    -0.021
7    -4.133    -0.829    -0.083
Cc1cccc2c1c(=O)[nH]cn2
6     1.361    -2.488     0.015
6     1.302    -0.983     0.003
6     2.488    -0.268    -0.028
6     2.515     1.125    -0.018
6     1.343     1.843     0.007
6     0.120     1.162     0.008
6     0.086    -0.245     0.015
6    -1.222    -0.902    -0.000
8    -1.419    -2.113     0.018
7    -2.330    -0.031    -0.061
6    -2.181     1.343     0.007
7    -1.033     1.941     0.032
Cc1ccc2c(n1)[nH]ccc2=O
6    -3.819     0.177    -0.018
6    -2.341    -0.089     0.007
6    -1.834    -1.388    -0.007
6    -0.483    -1.590    -0.020
6     0.384    -0.497    -0.012
6    -0.220     0.765     0.009
7    -1.549     0.972     0.018
7     0.575     1.895     0.039
6     1.906     1.764    -0.017
6     2.578     0.569    -0.056
6     1.836    -0.659    -0.010
8     2.348    -1.797     0.042
Cc1ccc2c(c1)oc(=O)cc2
6     3.761    -1.320     0.025
6     2.520    -0.474    -0.014
6     2.507     0.924    -0.039
6     1.342     1.664     0.009
6     0.109     1.065     0.012
6     0.086    -0.317     0.008
6     1.274    -1.054     0.009
8    -1.075    -1.037    -0.019
6    -2.321    -0.404     0.005
8    -3.276    -1.120    -0.000
6    -2.306     1.034    -0.008
6    -1.175     1.756     0.017
Cc1ccc2c(c1)cccc2C
6     3.861     0.360    -0.014
6     2.392     0.016     0.005
6     1.895    -1.319     0.053
6     0.537    -1.532     0.016
6    -0.404    -0.490    -0.027
6     0.082     0.839    -0.027
6     1.485     1.038    -0.031
6    -0.846     1.921     0.019
6    -2.197     1.682     0.039
6    -2.649     0.343    -0.002
6    -1.809    -0.727    -0.021
6    -2.347    -2.132    -0.011
Cc1ccc2c(c1)ccc(n2)Cl
6     4.593     0.260    -0.017
6     3.110     0.006    -0.007
6     2.622    -1.326    -0.012
6     1.295    -1.598     0.001
6     0.350    -0.568     0.014
6     0.813     0.776     0.015
6     2.207     1.023     0.012
6    -0.155     1.793     0.002
6    -1.484     1.490    -0.010
6    -1.819     0.110     0.006
7    -0.991    -0.877     0.023
17    -3.516    -0.320    -0.010
Cc1ccc2c(c1)ccc(c2)O
6    -4.086    -0.531     0.064
6    -2.634    -0.147     0.020
6    -2.284     1.229     0.025
6    -0.983     1.645    -0.020
6     0.083     0.703    -0.051
6    -0.256    -0.681    -0.049
6    -1.617    -1.067    -0.025
6     0.790    -1.639    -0.031
6     2.094    -1.252     0.015
6     2.433     0.125     0.009
6     1.453     1.105    -0.048
8     3.758     0.383     0.069
Cc1ccc2c(c1)ccc(=O)o2
6    -4.109    -0.437    -0.007
6    -2.644    -0.083    -0.004
6    -2.238     1.290     0.017
6    -0.868     1.587     0.019
6     0.060     0.567    -0.011
6    -0.300    -0.784    -0.009
6    -1.688    -1.066    -0.010
6     0.767    -1.737     0.016
6     2.058    -1.344     0.015
6     2.415     0.058    -0.005
8     3.533     0.504    -0.003
8     1.381     0.960    -0.013
Cc1ccc2c(c1)c(C)ccn2
6     3.604    -0.937     0.055
6     2.250    -0.259     0.001
6     2.145     1.137    -0.028
6     0.939     1.760    -0.041
6    -0.252     1.007    -0.008
6    -0.182    -0.405    -0.011
6     1.102    -1.009     0.009
6    -1.402    -1.148    -0.005
6    -1.413    -2.643    -0.047
6    -2.565    -0.432     0.026
6    -2.548     0.971     0.045
7    -1.440     1.678     0.004
Cc1ccc2c(c1)c(=O)cco2
6    -3.668     0.959    -0.016
6    -2.321     0.283     0.008
6    -2.230    -1.117     0.031
6    -1.017    -1.767     0.009
6     0.151    -1.012    -0.013
6     0.114     0.376    -0.014
6    -1.141     1.006    -0.012
6     1.376     1.132     0.002
8     1.411     2.368     0.008
6     2.563     0.311     0.011
6     2.517    -1.036     0.007
8     1.333    -1.718    -0.019
Cc1ccc2c(c1)C(=O)C(=O)N2
6     3.879     0.958     0.049
6     2.530     0.290     0.002
6     2.415    -1.091    -0.045
6     1.204    -1.755    -0.049
6     0.050    -0.988    -0.001
6     0.135     0.398     0.020
6     1.355     1.037     0.024
6    -1.236     0.913    -0.004
8    -1.656     2.046    -0.058
6    -2.145    -0.341     0.025
8    -3.354    -0.371     0.025
7    -1.298    -1.416     0.021
Cc1ccc(c2c1cccc2)C
6     1.081     2.921     0.080
6     1.070     1.411    -0.003
6     2.235     0.673    -0.070
6     2.174    -0.738    -0.048
6     1.006    -1.443     0.006
6    -0.224    -0.710     0.003
6    -0.186     0.717     0.003
6    -1.422     1.405     0.000
6    -2.620     0.738    -0.025
6    -2.647    -0.661    -0.019
6    -1.478    -1.367     0.006
6     1.010    -2.946     0.066
Cc1cc2ccccc2c(=O)o1
6    -3.375     1.212     0.032
6    -1.931     0.860    -0.007
6    -0.820     1.626    -0.102
6     0.486     0.948    -0.043
6     1.716     1.633     0.030
6     2.904     0.931     0.059
6     2.931    -0.445     0.016
6     1.745    -1.144    -0.016
6     0.540    -0.456    -0.044
6    -0.685    -1.228    -0.005
8    -0.783    -2.435    -0.029
8    -1.853    -0.520     0.089
Cc1cc(C)nc2c1c(=O)[nH]s2
6     0.374     2.995    -0.044
6     0.708     1.536    -0.000
6     2.022     1.103     0.000
6     2.342    -0.261     0.007
6     3.771    -0.715    -0.010
7     1.412    -1.223     0.011
6     0.148    -0.795     0.024
6    -0.270     0.533     0.021
6    -1.733     0.652     0.007
8    -2.419     1.668     0.044
7    -2.266    -0.608    -0.066
16    -1.177    -1.923    -0.000
Cc1cc(C)c2c(n1)nccc2
6     3.331     1.271     0.019
6     1.986     0.597    -0.001
6     1.902    -0.807    -0.001
6     0.701    -1.454    -0.001
6     0.599    -2.955    -0.006
6    -0.466    -0.631     0.001
6    -0.301     0.768    -0.009
7     0.916     1.386    -0.016
7    -1.370     1.622    -0.003
6    -2.582     1.106     0.005
6    -2.852    -0.279     0.007
6    -1.788    -1.124     0.007
Cc1cc(C)c2c(n1)cccc2
6     3.367     1.235    -0.015
6     2.014     0.570    -0.002
6     1.905    -0.855    -0.028
6     0.652    -1.441    -0.007
6     0.463    -2.934     0.037
6    -0.489    -0.588     0.001
6    -0.283     0.809     0.017
7     0.974     1.368     0.020
6    -1.392     1.684     0.018
6    -2.664     1.189    -0.002
6    -2.883    -0.197    -0.024
6    -1.826    -1.068    -0.018
Cc1cc(C)c2c(c1)oc(c2)C
6    -3.392     1.570     0.013
6    -2.093     0.807     0.012
6    -2.111    -0.603     0.001
6    -0.967    -1.390     0.002
6    -1.072    -2.891    -0.028
6     0.267    -0.712     0.014
6     0.258     0.686    -0.009
6    -0.872     1.470    -0.012
8     1.549     1.186    -0.024
6     2.393     0.101    -0.001
6     1.687    -1.056     0.037
6     3.837     0.439     0.005
Cc1cc(C)c2c(c1)cc(o2)C
6     3.665    -1.072    -0.003
6     2.244    -0.559     0.009
6     1.987     0.822    -0.004
6     0.709     1.364    -0.005
6     0.431     2.843    -0.008
6    -0.309     0.424     0.007
6    -0.113    -0.958    -0.001
6     1.187    -1.462     0.007
6    -1.452    -1.517    -0.018
6    -2.329    -0.475    -0.001
8    -1.661     0.718     0.014
6    -3.808    -0.367    -0.001
Cc1cc(=O)n2c(n1)cccc2
6     3.351    -1.284    -0.006
6     2.026    -0.585    -0.014
6     1.897     0.809    -0.057
6     0.613     1.419     0.008
8     0.342     2.617     0.009
7    -0.488     0.473     0.021
6    -0.258    -0.892     0.021
7     0.971    -1.415     0.042
6    -1.387    -1.754    -0.005
6    -2.648    -1.246    -0.033
6    -2.840     0.158    -0.021
6    -1.773     0.988     0.019
Cc1cc(=O)n2c(n1)CCCC2
6     3.334     1.348    -0.019
6     2.031     0.595    -0.005
6     1.943    -0.759     0.007
6     0.645    -1.370    -0.006
8     0.437    -2.584    -0.042
7    -0.439    -0.492     0.017
6    -0.258     0.854     0.035
7     0.927     1.410     0.027
6    -1.452     1.773     0.116
6    -2.716     1.183    -0.339
6    -2.890    -0.137     0.260
6    -1.788    -1.116    -0.043
Cc1cc(=O)c2c(o1)cccc2
6    -3.204     1.488     0.048
6    -1.982     0.634     0.022
6    -1.925    -0.700     0.093
6    -0.686    -1.447    -0.002
8    -0.673    -2.681    -0.016
6     0.520    -0.599    -0.065
6     0.367     0.789    -0.062
8    -0.863     1.399    -0.084
6     1.436     1.676    -0.012
6     2.715     1.166     0.077
6     2.951    -0.230     0.061
6     1.854    -1.070    -0.027
C[Si]1(C)NC=C2C1=CN[Si]2(C)C
6     3.355     0.551     1.348
14     2.161     0.076     0.015
6     2.897     0.483    -1.651
7     1.729    -1.639     0.087
6     0.323    -1.779    -0.090
6    -0.401    -0.615    -0.094
6     0.401     0.615     0.095
6    -0.323     1.779     0.090
7    -1.729     1.639    -0.087
14    -2.161    -0.076    -0.015
6    -2.897    -0.483     1.651
6    -3.355    -0.551    -1.348
C[Si](C#Cc1cccnc1)(C)C
6     3.657     1.286    -1.059
14     2.922    -0.067    -0.016
6     1.098     0.086    -0.194
6    -0.105     0.099    -0.211
6    -1.539     0.094    -0.151
6    -2.284     1.257    -0.048
6    -3.641     1.197     0.122
6    -4.261    -0.031     0.193
7    -3.575    -1.178     0.039
6    -2.258    -1.102    -0.135
6     3.349     0.508     1.681
6     3.320    -1.862    -0.205
C[Si](C#Cc1ccccn1)(C)C
6     3.426     0.577    -1.717
14     2.909     0.007    -0.015
6     1.051    -0.031     0.004
6    -0.157    -0.036     0.004
6    -1.594     0.011     0.011
6    -2.266     1.241     0.051
6    -3.653     1.233     0.023
6    -4.347     0.033    -0.009
6    -3.588    -1.156    -0.021
7    -2.250    -1.185    -0.033
6     3.480    -1.719     0.431
6     3.470     1.213     1.297
C[Si](C#Cc1ccccc1)(C)C
6    -3.715     1.042    -1.222
14    -2.864    -0.019     0.022
6    -1.045     0.218    -0.100
6     0.154     0.235    -0.126
6     1.592     0.136    -0.106
6     2.418     1.242    -0.054
6     3.792     1.088     0.051
6     4.369    -0.170     0.099
6     3.535    -1.271     0.043
6     2.167    -1.119    -0.053
6    -3.198    -1.806    -0.323
6    -3.372     0.449     1.740
C[N+]1=CC(c2c1cccc2)(C)C
6    -0.670     2.944     0.040
7    -0.700     1.481    -0.028
6    -1.810     0.731    -0.039
6    -1.421    -0.751    -0.003
6     0.086    -0.654    -0.004
6     0.470     0.688    -0.014
6     1.789     1.097    -0.017
6     2.752     0.092    -0.007
6     2.404    -1.259     0.018
6     1.064    -1.640     0.010
6    -1.915    -1.450     1.280
6    -1.933    -1.525    -1.232
C[C@]12C[C@@H]3C[C@H](C1)C[C@](C2)(C3)C
6    -2.519    -1.448     0.002
6    -1.259    -0.595    -0.010
6    -1.260     0.304     1.239
6     0.003     1.166     1.254
6     0.020     2.070     0.007
6     0.017     1.179    -1.248
6    -1.241     0.299    -1.258
6     1.263     0.291    -1.237
6     1.249    -0.604     0.004
6    -0.015    -1.466    -0.011
6     1.239     0.275     1.255
6     2.504    -1.471     0.004
C[C@H]1c2ccccc2[BH2-][N+]1(C)C
6    -1.467     2.148     0.087
6    -0.991     0.811    -0.447
6     0.443     0.449    -0.148
6     1.496     1.355    -0.081
6     2.794     0.866     0.054
6     3.023    -0.485     0.096
6     1.958    -1.388     0.040
6     0.643    -0.934    -0.066
5    -0.737    -1.732    -0.321
7    -1.790    -0.407     0.004
6    -2.066    -0.328     1.471
6    -3.083    -0.459    -0.722
C[C@H]1O[C@@H]2[C@H](C1)[C@@H](O)[C@@H](CO2)O
6    -2.429     0.811    -1.687
6    -2.414     0.323    -0.240
8    -1.685    -0.935    -0.258
6    -0.792    -0.947     0.830
6    -0.314     0.468     0.998
6    -1.611     1.236     0.694
6     0.824     0.838     0.064
8     1.414     2.039     0.558
6     1.865    -0.252    -0.030
6     1.180    -1.560    -0.423
8     0.236    -1.903     0.589
8     2.806     0.112    -1.043
C[C@H]1NC(=O)c2c(N1)cccc2
6    -2.061    -1.475     1.381
6    -1.935    -1.130    -0.129
7    -1.990     0.348    -0.305
6    -0.985     1.170    -0.128
8    -1.126     2.406    -0.138
6     0.343     0.536     0.020
6     0.463    -0.820    -0.309
7    -0.639    -1.530    -0.678
6     1.739    -1.401    -0.309
6     2.838    -0.648     0.044
6     2.705     0.677     0.394
6     1.459     1.263     0.366
C[C@H]1N=NC=Cc2c1cccc2
6    -1.235     2.526     0.610
6    -1.071     1.016     0.470
7    -1.895     0.558    -0.688
7    -2.271    -0.639    -0.713
6    -1.842    -1.633     0.205
6    -0.552    -1.783     0.547
6     0.542    -0.863     0.296
6     0.307     0.517     0.187
6     1.366     1.346    -0.192
6     2.627     0.833    -0.391
6     2.874    -0.515    -0.217
6     1.841    -1.349     0.119
C[C@@H]1CCc2c(C1=O)cccc2
6     2.547     0.225     1.378
6     2.160     0.126    -0.083
6     1.775     1.447    -0.757
6     0.490     1.994    -0.139
6    -0.607     0.940    -0.073
6    -0.316    -0.426    -0.094
6     1.068    -0.900    -0.199
8     1.334    -2.090    -0.360
6    -1.349    -1.355     0.040
6    -2.655    -0.977     0.173
6    -2.941     0.380     0.175
6    -1.948     1.329     0.058
C[C@@H]1CC[C@H]2[C@H](C1)C=C[C@@H](C2)C
6    -3.331    -0.540    -0.811
6    -2.604    -0.237     0.489
6    -2.207     1.237     0.603
6    -1.016     1.620    -0.277
6     0.183     0.719     0.002
6    -0.219    -0.746    -0.222
6    -1.383    -1.131     0.695
6     0.967    -1.651    -0.066
6     2.214    -1.233    -0.130
6     2.635     0.192    -0.351
6     1.432     1.037    -0.836
6     3.327     0.733     0.904
C[C@@H]1CC[C@H]2C(=C1)C=C[C@@H](C2)C
6    -3.516     0.559     0.690
6    -2.548     0.288    -0.482
6    -2.219    -1.219    -0.587
6    -1.034    -1.591     0.352
6     0.198    -0.766    -0.096
6    -0.082     0.701    -0.141
6    -1.324     1.152    -0.315
6     1.043     1.653    -0.007
6     2.275     1.237     0.221
6     2.620    -0.220     0.415
6     1.379    -1.024     0.860
6     3.208    -0.767    -0.909
C[C@@H]1CC(c2c1cccc2)(C)C
6    -0.545    -2.914    -0.489
6    -0.700    -1.654     0.380
6    -1.870    -0.764    -0.139
6    -1.450     0.710    -0.001
6     0.065     0.593     0.001
6     0.478    -0.711     0.198
6     1.833    -1.012     0.207
6     2.755    -0.006     0.023
6     2.340     1.294    -0.160
6     0.996     1.599    -0.169
6    -1.937     1.317     1.322
6    -1.964     1.548    -1.173
CN1[C@@H]2CCCC[C@H]2N([P@H+]1[BH3-])C
6    -1.249    -2.306    -0.657
7    -0.746    -1.161     0.095
6     0.602    -0.679    -0.265
6     1.769    -1.527     0.196
6     3.057    -0.842    -0.267
6     3.162     0.589     0.269
6     1.938     1.445    -0.093
6     0.693     0.710     0.374
7    -0.625     1.378     0.184
15    -1.716     0.140     0.562
5    -3.454     0.025    -0.198
6    -0.839     1.974    -1.153
CN1C[C@@H]2CN(C[C@H](C1)C2=O)C
6     3.174    -0.611     0.085
7     1.732    -0.358     0.011
6     1.213     0.109     1.303
6    -0.272     0.595     1.242
6    -1.274    -0.577     1.110
7    -0.898    -1.391    -0.024
6    -0.919    -0.656    -1.275
6    -0.122     0.700    -1.243
6     1.408     0.504    -1.139
6    -0.609     1.424     0.005
8    -1.383     2.355     0.029
6    -1.731    -2.586    -0.111
CN1CCc2c(C1=O)cccc2
6     3.393    -0.006    -0.070
7     1.952     0.258    -0.079
6     1.512     1.606    -0.482
6     0.263     1.984     0.337
6    -0.801     0.926     0.163
6    -0.378    -0.399    -0.004
6     1.069    -0.752     0.071
8     1.437    -1.926     0.275
6    -1.323    -1.410    -0.207
6    -2.673    -1.105    -0.224
6    -3.092     0.204    -0.023
6    -2.160     1.216     0.165
CN1CC(=O)N2[C@H](C1=O)CCC2
6    -3.108    -0.753    -0.206
7    -1.663    -0.525    -0.067
6    -0.797    -1.692    -0.230
6     0.669    -1.451     0.066
8     1.454    -2.403     0.012
7     1.068    -0.192     0.238
6     0.208     0.968     0.470
6    -1.247     0.731     0.128
8    -2.016     1.695     0.140
6     0.876     2.029    -0.412
6     2.376     1.727    -0.251
6     2.468     0.219     0.031
CN1C(=O)c2c(C1=O)cccc2
6     3.120    -0.010     0.058
7     1.661     0.003    -0.016
6     0.875     1.165    -0.015
8     1.302     2.296    -0.003
6    -0.534     0.696    -0.018
6    -0.537    -0.687    -0.017
6     0.880    -1.148    -0.017
8     1.322    -2.284    -0.008
6    -1.704    -1.427     0.001
6    -2.900    -0.721     0.028
6    -2.909     0.696     0.017
6    -1.722     1.416    -0.006
CN1C(=O)[C@@H]2[C@H](C1=O)CC=CC2
6    -2.995     0.221     0.412
7    -1.598     0.101     0.023
6    -0.748     1.178    -0.094
8    -1.032     2.309     0.205
6     0.559     0.677    -0.663
6     0.481    -0.844    -0.519
6    -0.971    -1.112    -0.183
8    -1.519    -2.181    -0.101
6     1.405    -1.367     0.570
6     2.794    -0.847     0.321
6     2.961     0.435     0.036
6     1.776     1.370    -0.046
CN1C(=O)N(C)C(=O)C(=C)C1=O
6    -2.654     0.957     0.111
7    -1.290     0.422     0.054
6    -0.255     1.346     0.022
8    -0.468     2.537     0.029
7     1.042     0.846    -0.018
6     2.142     1.824    -0.050
6     1.372    -0.498    -0.023
8     2.543    -0.832    -0.087
6     0.247    -1.460     0.074
6     0.611    -2.762     0.249
6    -1.132    -0.955    -0.048
8    -2.105    -1.653    -0.224
CC=C1C(=O)OC(OC1=O)(C)C
6     3.262     0.337     0.719
6     2.147    -0.656     0.578
6     0.961    -0.356     0.026
6    -0.076    -1.389    -0.243
8     0.144    -2.526    -0.551
8    -1.354    -0.959    -0.214
6    -1.621     0.367     0.292
8    -0.732     1.295    -0.358
6     0.592     1.015    -0.400
8     1.341     1.854    -0.815
6    -2.998     0.718    -0.177
6    -1.468     0.411     1.787
CC1C(=O)c2c(C1=O)cccc2
6     3.070    -0.000     0.431
6     1.825    -0.012    -0.386
6     0.881    -1.207    -0.109
8     1.252    -2.348     0.023
6    -0.498    -0.694    -0.029
6    -0.484     0.696    -0.012
6     0.897     1.192    -0.107
8     1.279     2.335    -0.007
6    -1.668     1.421     0.050
6    -2.841     0.710     0.078
6    -2.858    -0.682     0.053
6    -1.695    -1.406     0.010
CC1=Cc2c(C1)c(C)ccc2C
6    -3.781     0.058    -0.082
6    -2.293     0.037     0.023
6    -1.514    -1.047    -0.017
6    -0.092    -0.681     0.019
6    -0.027     0.727     0.051
6    -1.426     1.295     0.116
6     1.193     1.387    -0.004
6     1.300     2.885    -0.091
6     2.344     0.590    -0.005
6     2.272    -0.800     0.023
6     1.048    -1.475     0.004
6     0.976    -2.976    -0.036
CC1=CCn2c(=N1)sc(=C)c2=O
6    -3.931     0.656    -0.320
6    -2.603     0.024    -0.026
6    -2.350    -1.290     0.071
6    -0.936    -1.841     0.226
7     0.018    -0.734     0.056
6    -0.392     0.580     0.084
7    -1.587     1.007     0.087
16     0.976     1.679     0.074
6     2.104     0.351    -0.061
6     3.444     0.377    -0.134
6     1.382    -0.943    -0.056
8     1.882    -2.039    -0.111
CC1=CCC[C@]2([C@H]1CCCC2)C
6     1.791    -2.379    -0.099
6     1.447    -0.943     0.074
6     2.383     0.007     0.028
6     2.134     1.459     0.168
6     0.729     1.771     0.615
6    -0.305     0.869    -0.062
6     0.003    -0.579     0.346
6    -1.035    -1.554    -0.186
6    -2.436    -1.189     0.315
6    -2.782     0.256    -0.051
6    -1.709     1.221     0.430
6    -0.220     1.060    -1.579
CC1=CCC[C@@]2([C@@H]1CCCC2)C
6     1.813    -2.381    -0.008
6     1.450    -0.932    -0.052
6     2.386     0.013     0.036
6     2.127     1.475    -0.098
6     0.739     1.768    -0.624
6    -0.321     0.873     0.027
6     0.014    -0.581    -0.343
6    -1.002    -1.549     0.259
6    -2.426    -1.220    -0.222
6    -2.779     0.248     0.008
6    -1.703     1.181    -0.523
6    -0.298     1.106     1.539
CC1=CCC2=C(N1)CCCC2=O
6     3.821     0.429     0.227
6     2.407    -0.058     0.030
6     1.989    -1.338    -0.042
6     0.517    -1.705    -0.264
6    -0.361    -0.488    -0.081
6     0.145     0.768    -0.045
7     1.497     0.975    -0.048
6    -0.687     2.010     0.018
6    -2.146     1.803    -0.347
6    -2.611     0.552     0.419
6    -1.791    -0.681     0.054
8    -2.275    -1.823     0.065
CC1=C2C(=O)OC[C@@]2(CCC1)C
6     0.295     2.781     0.030
6     0.740     1.341     0.003
6    -0.095     0.299    -0.057
6    -1.564     0.313     0.002
8    -2.369     1.182    -0.218
8    -1.997    -0.933     0.340
6    -0.841    -1.763     0.716
6     0.331    -1.143    -0.082
6     1.682    -1.312     0.605
6     2.694    -0.320     0.023
6     2.225     1.120     0.128
6     0.349    -1.646    -1.530
CC1=C(C)S/C(=C/2\SC=CS2)/S1
6     3.854     1.568    -0.405
6     2.668     0.670    -0.161
6     2.671    -0.658    -0.105
6     3.867    -1.532    -0.246
16     1.157    -1.466     0.206
6     0.183    -0.018     0.186
6    -1.154    -0.011     0.126
16    -2.087    -1.473     0.021
6    -3.576    -0.656    -0.418
6    -3.557     0.722    -0.424
16    -2.084     1.456     0.135
16     1.157     1.452     0.181
CC1(C)[NH+]=CC2(C1)CCCCC2
6    -2.309     1.667     0.034
6    -1.956     0.201     0.335
6    -2.968    -0.360     1.329
7    -1.895    -0.614    -0.938
6    -0.659    -0.958    -1.351
6     0.350    -0.380    -0.353
6    -0.514     0.055     0.836
6     1.065     0.822    -1.019
6     2.157     1.447    -0.134
6     3.158     0.400     0.329
6     2.462    -0.782     1.018
6     1.423    -1.397     0.069
CC1(C)COC2(OC1)C=CC=C2
6    -2.529     1.407     0.130
6    -2.097    -0.058    -0.024
6    -3.313    -0.984    -0.142
6    -1.221    -0.244    -1.249
8     0.046     0.434    -1.110
6     0.791     0.099     0.039
8     0.031     0.170     1.224
6    -1.254    -0.495     1.182
6     1.579    -1.237    -0.084
6     2.879    -0.938    -0.103
6     3.135     0.516    -0.007
6     1.929     1.130     0.107
CC1(C)CCc2c(O1)cccc2
6    -3.136     0.854    -0.613
6    -1.966     0.144     0.030
6    -2.168    -0.036     1.534
6    -1.680    -1.209    -0.624
6    -0.412    -1.845    -0.094
6     0.701    -0.836    -0.014
6     0.422     0.540    -0.060
8    -0.835     1.043    -0.173
6     1.451     1.471    -0.029
6     2.761     1.057     0.016
6     3.104    -0.313     0.039
6     2.035    -1.215     0.046
CC1(C)CCCc2c1cccc2
6    -1.754    -1.863    -0.962
6    -1.376    -0.709    -0.019
6    -1.704    -1.131     1.431
6    -2.218     0.522    -0.401
6    -1.742     1.809     0.260
6    -0.327     2.128    -0.210
6     0.612     0.936    -0.089
6     0.122    -0.381    -0.086
6     1.062    -1.424    -0.048
6     2.425    -1.181     0.032
6     2.916     0.129     0.083
6     1.984     1.166     0.008
CC1(C)C=Cc2c(O1)cccc2
6    -2.120    -0.387    -1.551
6    -1.956    -0.132    -0.079
6    -3.153    -0.609     0.674
6    -1.648     1.317     0.181
6    -0.407     1.771     0.221
6     0.711     0.833     0.050
6     0.426    -0.507     0.153
8    -0.851    -0.967     0.393
6     1.432    -1.464     0.106
6     2.746    -1.065    -0.033
6     3.055     0.302    -0.143
6     2.049     1.229    -0.102
CC(C#Cc1ccccc1)(O)C
6    -3.384     1.229     0.750
6    -2.870     0.000     0.058
6    -1.408    -0.000     0.099
6    -0.223    -0.000     0.105
6     1.236     0.000     0.057
6     1.924     1.205     0.025
6     3.308     1.197    -0.034
6     3.983    -0.000    -0.070
6     3.309    -1.197    -0.034
6     1.924    -1.205     0.025
8    -3.314    -0.000    -1.300
6    -3.384    -1.229     0.750
CC#[N+][BH-]1[C@@H]2CCC[C@H]1CCC2
6    -4.279    -0.024     0.023
6    -2.855    -0.027     0.299
7    -1.735    -0.069     0.532
5    -0.185    -0.145     0.954
6     0.535     1.236     0.502
6     0.321     1.462    -1.009
6     0.771     0.295    -1.909
6     0.350    -1.099    -1.397
6     0.527    -1.338     0.117
6     2.001    -1.391     0.578
6     2.789    -0.078     0.418
6     2.028     1.177     0.897
CC#Cc1ccc(cc1)C#CC
6     5.539     0.011    -0.006
6     4.050    -0.003    -0.002
6     2.852    -0.020     0.008
6     1.407    -0.005     0.009
6     0.680    -1.211     0.006
6    -0.702    -1.193    -0.006
6    -1.407     0.005    -0.009
6    -0.680     1.211    -0.006
6     0.702     1.193     0.006
6    -2.853     0.020    -0.008
6    -4.050     0.003     0.002
6    -5.539    -0.011     0.006
C=C1c2ccsc2-c2c1ccs2
6     0.110     3.209    -0.030
6     0.020     1.863    -0.026
6     1.172     0.936    -0.001
6     2.590     1.011     0.026
6     3.156    -0.222     0.044
16     1.993    -1.506     0.009
6     0.712    -0.371    -0.030
6    -0.736    -0.344    -0.059
6    -1.168     0.969    -0.032
6    -2.588     1.059     0.075
6    -3.172    -0.176     0.077
16    -2.028    -1.465    -0.025
C=C1c2ccccc2N(C1=O)C
6     1.368     2.491    -0.105
6     0.872     1.248    -0.001
6    -0.519     0.777     0.039
6    -1.749     1.414     0.017
6    -2.886     0.632     0.012
6    -2.848    -0.747     0.002
6    -1.633    -1.397    -0.007
6    -0.476    -0.629     0.008
7     0.844    -1.061    -0.000
6     1.715     0.014     0.013
8     2.921    -0.090     0.080
6     1.280    -2.448    -0.084
C=C1Nc2c(C1(C)C)cccc2
6    -3.020    -1.132     0.046
6    -1.698    -0.701     0.019
7    -0.656    -1.550     0.010
6     0.577    -0.876    -0.014
6     0.333     0.491    -0.018
6    -1.159     0.731    -0.017
6    -1.576     1.452    -1.300
6    -1.544     1.553     1.251
6     1.398     1.375     0.005
6     2.690     0.846     0.019
6     2.911    -0.511     0.007
6     1.853    -1.419    -0.012
C=C1NC(=O)c2c(N1)cccc2
6     3.205    -1.405     0.107
6     1.995    -0.734     0.014
7     1.900     0.648     0.012
6     0.679     1.348    -0.013
8     0.662     2.566    -0.075
6    -0.531     0.511     0.020
6    -0.401    -0.872    -0.044
7     0.854    -1.446    -0.070
6    -1.552    -1.676    -0.080
6    -2.782    -1.075    -0.006
6    -2.916     0.309     0.088
6    -1.789     1.106     0.082
C=C1C[C@H]2O[C@@H]1c1c2cccc1
6    -2.771    -1.489    -0.807
6    -1.931    -0.544    -0.425
6    -1.744     0.853    -1.043
6    -0.727     1.484     0.064
8    -1.248     0.837     1.255
6    -1.065    -0.555     0.851
6     0.408    -0.525     0.415
6     0.617     0.774    -0.067
6     1.860     1.163    -0.532
6     2.898     0.236    -0.500
6     2.683    -1.055    -0.046
6     1.433    -1.458     0.418
C=C1COc2c(C1=O)cccc2
6    -3.355     0.042    -0.212
6    -2.055     0.271     0.066
6    -1.468     1.588     0.459
8    -0.198     1.853    -0.169
6     0.702     0.839    -0.069
6     0.345    -0.492     0.050
6    -1.096    -0.861     0.014
8    -1.458    -2.035    -0.079
6     1.350    -1.467     0.130
6     2.694    -1.125     0.074
6     3.028     0.235    -0.056
6     2.060     1.213    -0.125
C=C1CCc2c(C1=O)cccc2
6    -3.266     0.081    -0.571
6    -2.079     0.234     0.016
6    -1.620     1.550     0.601
6    -0.343     1.998    -0.102
6     0.713     0.943    -0.039
6     0.360    -0.416     0.052
6    -1.063    -0.840     0.070
8    -1.377    -2.016     0.133
6     1.363    -1.391     0.043
6     2.681    -1.046    -0.023
6     3.033     0.303    -0.109
6     2.057     1.270    -0.114
C=C1C(=O)c2c(C1=O)cccc2
6     3.152    -0.018    -0.069
6     1.812    -0.013     0.013
6     0.896    -1.202     0.007
8     1.195    -2.387     0.001
6    -0.490    -0.686     0.009
6    -0.482     0.707    -0.023
6     0.920     1.195     0.020
8     1.261     2.364     0.056
6    -1.678     1.416    -0.059
6    -2.861     0.705    -0.028
6    -2.863    -0.678     0.018
6    -1.676    -1.397     0.036
C=C1C(=O)C(=C)C(=O)C(=C)C1=O
6    -2.772    -0.479    -0.001
6    -1.417    -0.209     0.004
6    -0.522    -1.360    -0.021
8    -0.996    -2.519    -0.098
6     0.902    -1.127     0.030
6     1.801    -2.187     0.080
6     1.450     0.223     0.018
8     2.689     0.425     0.032
6     0.523     1.346    -0.019
6     0.976     2.641    -0.179
6    -0.912     1.131     0.038
8    -1.714     2.109     0.102
C1Oc2c(O1)cc1c(c2)occ1
6     3.235     0.063     0.082
8     2.361     1.196    -0.026
6     1.082     0.687    -0.001
6     1.131    -0.713    -0.010
8     2.445    -1.126    -0.057
6     0.009    -1.512     0.016
6    -1.220    -0.809     0.020
6    -1.226     0.587     0.009
6    -0.091     1.401     0.009
8    -2.517     1.066    -0.013
6    -3.353    -0.033    -0.012
6    -2.616    -1.186     0.013
C1O[C@H]2[C@@H](C1)c1c(N2)cccc1
6    -2.127    -0.742    -1.100
8    -2.307     0.596    -0.618
6    -1.584     0.764     0.575
6    -0.993    -0.602     0.968
6    -1.807    -1.565     0.110
6     0.432    -0.463     0.461
6     0.729     0.846     0.154
7    -0.428     1.659     0.372
6     1.967     1.248    -0.311
6     2.904     0.269    -0.492
6     2.652    -1.048    -0.231
6     1.399    -1.435     0.257
C1O[C@@H]2[C@H](N1)c1c(C2)cccc1
6    -2.245    -0.656     1.078
8    -2.503     0.598     0.442
6    -1.591     0.784    -0.662
6    -0.922    -0.607    -0.884
7    -1.658    -1.507     0.033
6     0.505    -0.418    -0.443
6     0.757     0.908    -0.109
6    -0.453     1.776    -0.336
6     2.004     1.279     0.374
6     2.993     0.303     0.505
6     2.739    -1.017     0.165
6     1.481    -1.391    -0.317
C1O[C@@H]2[C@H](C1)c1c(N2)cccc1
6     2.196     0.644     1.128
8     2.488    -0.580     0.433
6     1.594    -0.705    -0.660
6     0.943     0.674    -0.879
6     1.771     1.599     0.027
6    -0.479     0.482    -0.416
6    -0.719    -0.849    -0.093
7     0.460    -1.610    -0.347
6    -1.963    -1.283     0.352
6    -2.965    -0.329     0.479
6    -2.740     0.999     0.168
6    -1.487     1.420    -0.279
C1N[C@H]2[C@@H](C1)c1c(N2)cccc1
6    -2.265     0.593     1.170
7    -2.591    -0.610     0.372
6    -1.595    -0.714    -0.716
6    -0.960     0.730    -0.868
6    -1.736     1.591     0.154
6     0.473     0.495    -0.429
6     0.653    -0.839    -0.069
7    -0.493    -1.579    -0.343
6     1.874    -1.284     0.405
6     2.911    -0.376     0.505
6     2.735     0.958     0.135
6     1.506     1.400    -0.321
C1N[C@@H]2[C@H](C1)c1c(N2)cccc1
6    -2.474     0.503    -1.101
7    -2.758    -0.522    -0.115
6    -1.598    -0.686     0.723
6    -0.933     0.728     0.765
6    -1.701     1.546    -0.294
6     0.505     0.484     0.401
6     0.708    -0.844     0.036
7    -0.504    -1.558     0.177
6     1.954    -1.297    -0.389
6     2.995    -0.368    -0.444
6     2.801     0.958    -0.096
6     1.549     1.401     0.328
C1NCC[NH2+]CC[NH2+]CC[NH2+]C1
6     2.220     1.558     0.123
7     2.190     0.231    -0.514
6     2.135    -0.834     0.516
6     1.605    -2.163    -0.035
7     0.213    -2.075    -0.520
6    -0.775    -1.895     0.562
6    -2.206    -1.592     0.112
7    -2.420    -0.210    -0.408
6    -2.133     0.914     0.552
6    -1.560     2.141    -0.150
7    -0.113     1.970    -0.521
6     0.863     1.969     0.610
C1NCCSCCSCCSC1
6    -1.235    -2.297    -0.546
7    -0.025    -3.013    -0.142
6     1.273    -2.421    -0.447
6     1.832    -1.533     0.663
16     3.067    -0.354     0.033
6     2.123     1.177     0.441
6     1.246     1.547    -0.717
16     0.017     2.864    -0.066
6    -1.309     1.769     0.524
6    -1.968     0.963    -0.572
16    -3.094    -0.305     0.107
6    -1.906    -1.577     0.623
C1NCCC[NH2+]CCC[NH2+]CC1
6    -2.428    -0.847     0.353
7    -1.209    -1.260    -0.419
6    -0.448    -2.292     0.334
6     0.947    -2.543    -0.265
6     1.747    -1.275    -0.545
7     1.939    -0.447     0.682
6     2.603     0.871     0.426
6     1.843     1.824    -0.463
6     0.501     2.281     0.086
7    -0.671     1.506    -0.465
6    -1.923     1.663     0.321
6    -2.912     0.551    -0.011
C1Cc2c(C1)cc1c(c2)CCC1
6    -3.498     0.008    -0.144
6    -2.586     1.233     0.152
6    -1.195     0.698     0.028
6    -1.186    -0.690     0.010
6    -2.597    -1.233     0.056
6    -0.004    -1.408    -0.008
6     1.189    -0.702    -0.023
6     1.191     0.695    -0.045
6     0.008     1.398    -0.009
6     2.603     1.213    -0.174
6     3.475     0.013     0.235
6     2.600    -1.224    -0.078
C1Cc2c(C1)c1c([nH]2)cccc1
6     3.283     0.565     0.158
6     2.870    -0.897    -0.106
6     1.379    -0.731     0.011
6     0.955     0.554     0.019
6     2.076     1.541    -0.130
6    -0.483     0.530     0.023
6    -0.845    -0.829     0.023
7     0.314    -1.596     0.004
6    -2.177    -1.231     0.006
6    -3.138    -0.248    -0.025
6    -2.802     1.098    -0.006
6    -1.484     1.510     0.022
C1C[C@H]2NCCn3c2c(C1)cc3
6     2.517    -1.092    -0.249
6     1.316    -1.807     0.373
6     0.025    -1.326    -0.282
7    -1.203    -1.809     0.351
6    -2.342    -1.144    -0.283
6    -2.421     0.335     0.095
7    -1.097     0.929    -0.110
6     0.045     0.164    -0.197
6     1.131     0.970    -0.052
6     2.519     0.413     0.049
6     0.633     2.291     0.146
6    -0.744     2.222     0.117
C1C[C@@H]2CC[C@H](C1)[N+]12CCCC1
6    -2.236    -1.177     0.134
6    -1.185    -1.098     1.233
6    -0.263     0.108     1.127
6    -1.005     1.449     1.083
6    -1.339     1.663    -0.414
6    -0.739     0.449    -1.143
6    -1.704    -0.736    -1.223
7     0.427     0.080    -0.229
6     1.162    -1.198    -0.551
6     2.469    -1.079     0.194
6     2.799     0.411     0.161
6     1.542     1.115    -0.334
C1CNCC[NH2+]CCNCC[NH2+]1
6     1.089    -1.858     0.650
6    -0.160    -2.563     0.059
7    -1.146    -1.656    -0.503
6    -2.079    -1.102     0.485
6    -2.781     0.135     0.043
7    -1.855     1.169    -0.516
6    -1.067     1.874     0.629
6     0.157     2.576     0.017
7     1.135     1.618    -0.517
6     2.090     1.091     0.543
6     2.768    -0.103     0.034
7     1.850    -1.173    -0.572
C1CNCCOCCNCCO1
6     0.247    -1.812    -0.699
6    -1.046    -2.299    -0.088
7    -1.782    -1.239     0.600
6    -2.476    -0.354    -0.353
6    -2.434     1.097     0.034
8    -1.206     1.705    -0.336
6    -0.247     1.812     0.699
6     1.046     2.299     0.088
7     1.782     1.239    -0.600
6     2.476     0.354     0.353
6     2.434    -1.097    -0.034
8     1.206    -1.705     0.336
C1CC[C@]23[C@@H](C1)C[C@@H](O3)OC=C2
6     2.937    -0.344    -0.170
6     2.511     0.883     0.613
6     1.290     1.519    -0.022
6     0.136     0.561    -0.210
6     0.496    -0.812    -0.832
6     1.805    -1.351    -0.225
6    -0.703    -1.656    -0.352
6    -1.320    -0.810     0.765
8    -0.356     0.154     1.100
8    -2.530    -0.165     0.328
6    -2.263     0.826    -0.567
6    -1.044     1.197    -0.901
C1CCCc2c(CC1)nccc2
6     2.151     0.776    -0.995
6     2.782    -0.440    -0.322
6     1.886    -1.686    -0.220
6     0.723    -1.651     0.789
6    -0.485    -0.844     0.357
6    -0.508     0.550     0.469
6     0.653     1.327     1.018
6     1.600     1.846    -0.058
7    -1.544     1.318     0.067
6    -2.629     0.718    -0.437
6    -2.726    -0.673    -0.533
6    -1.646    -1.461    -0.146
C1CCCCCCCCCCC1
6    -0.798    -1.914    -0.602
6    -1.718    -1.570     0.496
6    -2.743    -0.581    -0.022
6    -2.175     0.869    -0.457
6    -1.507     1.578     0.587
6    -0.604     2.584    -0.019
6     0.840     1.940    -0.578
6     1.689     1.566     0.499
6     2.718     0.580    -0.037
6     2.171    -0.833    -0.429
6     1.500    -1.582     0.586
6     0.628    -2.638    -0.024
C1=Cc2c3c([CH-]1)[cH-]cc3ccc2
6    -2.422    -1.106    -0.029
6    -1.282    -1.878    -0.012
6    -0.002    -1.259     0.025
6     0.003     0.129     0.050
6    -1.159     0.931     0.038
6    -2.388     0.307    -0.009
6    -0.687     2.322    -0.015
6     0.691     2.321    -0.028
6     1.165     0.927     0.011
6     2.392     0.301    -0.009
6     2.415    -1.115    -0.016
6     1.274    -1.880    -0.006
C1=Cc2[cH-]cc3c2c([CH-]1)ccc3
6     2.394    -1.135     0.003
6     2.392     0.264     0.001
6     1.191     0.922     0.004
6     0.751     2.303     0.008
6    -0.692     2.319    -0.016
6    -1.155     0.937    -0.008
6    -0.003     0.137    -0.007
6    -0.011    -1.251    -0.016
6     1.233    -1.885     0.014
6    -1.299    -1.851    -0.015
6    -2.418    -1.084     0.005
6    -2.384     0.324     0.027
C1=C[C@H]2O[C@@H]1[C@@H]1[C@H]2[C@@H]2O[C@H]1C=C2
6    -1.667    -1.178     0.516
6    -1.644    -1.035    -0.791
6    -1.412     0.432    -1.030
8    -2.091     1.019     0.102
6    -1.444     0.178     1.101
6     0.037     0.615     0.861
6     0.060     0.801    -0.673
6     1.218    -0.144    -1.089
8     1.115    -1.209    -0.135
6     1.201    -0.390     1.037
6     2.472     0.398     0.712
6     2.480     0.575    -0.601
C1=CC2=CC=CC3=C[CH-]C(=C1)[C+]23
6     2.424     1.097     0.006
6     1.282     1.877    -0.007
6     0.007     1.267    -0.018
6    -1.273     1.882     0.009
6    -2.414     1.115     0.029
6    -2.389    -0.303     0.005
6    -1.168    -0.923    -0.025
6    -0.692    -2.324    -0.013
6     0.677    -2.323     0.029
6     1.157    -0.928     0.005
6     2.390    -0.315     0.010
6    -0.002    -0.123    -0.029
C/C=C\1/C(=O)OC(=O)C1=C(C)C
6    -2.944    -1.732    -0.322
6    -1.458    -1.620    -0.557
6    -0.738    -0.541    -0.129
6    -1.382     0.748     0.215
8    -2.503     1.053     0.511
8    -0.419     1.755     0.120
6     0.826     1.209    -0.175
8     1.752     1.946    -0.368
6     0.706    -0.263    -0.128
6     1.766    -1.066     0.138
6     3.187    -0.574     0.057
6     1.596    -2.494     0.552
C/C=C/1\C(=O)OC(=O)C1=C(C)C
6    -2.950     1.712    -0.261
6    -1.472     1.594    -0.558
6    -0.734     0.524    -0.163
6    -1.366    -0.751     0.229
8    -2.491    -1.047     0.522
8    -0.398    -1.756     0.158
6     0.841    -1.216    -0.202
8     1.752    -1.958    -0.436
6     0.719     0.258    -0.186
6     1.754     1.078     0.122
6     3.173     0.610     0.277
6     1.551     2.533     0.417
Brc1ccc2c(c1)cccc2Br
35     3.859     0.343    -0.016
6     2.015     0.105     0.029
6     1.149     1.207     0.014
6    -0.226     1.052     0.029
6    -0.769    -0.267     0.023
6     0.105    -1.388     0.011
6     1.486    -1.183     0.065
6    -0.434    -2.733     0.042
6    -1.782    -2.953    -0.023
6    -2.695    -1.821    -0.083
6    -2.193    -0.590     0.012
35    -3.357     0.946    -0.002
Brc1ccc2c(c1)ccc(c2)Br
35    -4.356    -0.131     0.025
6    -2.484     0.242    -0.023
6    -2.036     1.594    -0.042
6    -0.665     1.765    -0.034
6     0.250     0.683    -0.035
6    -0.256    -0.646    -0.037
6    -1.656    -0.841    -0.022
6     0.657    -1.731    -0.045
6     2.004    -1.509    -0.041
6     2.487    -0.184    -0.027
6     1.654     0.897    -0.028
35     4.363     0.090     0.025
Brc1ccc2c(c1)ccc(=O)o2
35    -3.072     0.118     0.020
6    -1.192    -0.153    -0.018
6    -0.726    -1.457    -0.038
6     0.623    -1.689    -0.038
6     1.494    -0.614    -0.029
6     1.046     0.700    -0.043
6    -0.339     0.920    -0.033
6     2.049     1.757    -0.042
6     3.345     1.404    -0.001
6     3.795     0.037     0.021
8     4.938    -0.333     0.078
8     2.827    -0.936    -0.011
Brc1ccc2c(c1)cc(cc2)Br
35     4.051     0.703     0.007
6     2.402    -0.216     0.018
6     2.386    -1.627     0.096
6     1.236    -2.347     0.030
6     0.002    -1.658    -0.046
6    -0.008    -0.241    -0.080
6     1.221     0.463    -0.071
6    -1.230     0.452    -0.089
6    -2.411    -0.232    -0.030
6    -2.399    -1.642    -0.004
6    -1.238    -2.347    -0.023
35    -4.045     0.709     0.023
Brc1ccc2c(c1)c(=O)cco2
35    -2.817     0.192    -0.010
6    -0.999    -0.298     0.014
6    -0.668    -1.650     0.031
6     0.647    -2.027     0.031
6     1.657    -1.061     0.012
6     1.318     0.287    -0.003
6    -0.024     0.657     0.008
6     2.406     1.303     0.007
8     2.131     2.509     0.033
6     3.740     0.754    -0.034
6     3.914    -0.599    -0.030
8     2.937    -1.490    -0.013
Brc1ccc2c(c1)NC(=O)C2=C
35     3.002     0.193    -0.010
6     1.142    -0.186     0.015
6     0.746    -1.506     0.020
6    -0.599    -1.816     0.025
6    -1.543    -0.793     0.011
6    -1.095     0.538     0.015
6     0.245     0.866     0.016
7    -2.183     1.421     0.016
6    -3.356     0.720     0.006
8    -4.467     1.211    -0.015
6    -3.000    -0.751    -0.001
6    -4.013    -1.627    -0.043
Brc1ccc2c(c1)CC(=O)N2C
35    -3.031     0.146     0.003
6    -1.155    -0.157     0.013
6    -0.676    -1.431    -0.005
6     0.680    -1.654    -0.001
6     1.535    -0.582    -0.019
6     1.055     0.714    -0.010
6    -0.299     0.959     0.005
6     2.248     1.667    -0.046
6     3.439     0.675    -0.001
8     4.613     0.977     0.042
7     2.930    -0.586    -0.015
6     3.777    -1.780     0.004
Brc1ccc2c(c1)C(=O)NC2=O
35     2.926     0.090     0.014
6     1.052    -0.271    -0.021
6     0.618    -1.598    -0.065
6    -0.751    -1.874    -0.062
6    -1.622    -0.793    -0.027
6    -1.162     0.514    -0.019
6     0.199     0.801     0.029
6    -2.306     1.430    -0.014
8    -2.327     2.618    -0.030
7    -3.470     0.606     0.015
6    -3.139    -0.759     0.027
8    -3.909    -1.682     0.060
Brc1ccc2c(c1)C(=O)C(=O)N2
35     2.985    -0.260     0.029
6     1.167     0.266    -0.051
6     0.862     1.623    -0.035
6    -0.462     2.063    -0.021
6    -1.449     1.108    -0.032
6    -1.136    -0.255    -0.069
6     0.172    -0.694    -0.086
6    -2.408    -0.995    -0.047
8    -2.636    -2.179    -0.025
6    -3.506     0.107     0.026
8    -4.702    -0.080     0.111
7    -2.848     1.302     0.007
Brc1ccc2c(c1)C(=N)C(=O)N2
35    -2.954     0.257    -0.004
6    -1.137    -0.278     0.016
6    -0.838    -1.633    -0.000
6     0.518    -2.054    -0.002
6     1.488    -1.088    -0.002
6     1.168     0.273     0.007
6    -0.147     0.711     0.023
6     2.430     0.997     0.008
7     2.566     2.274    -0.009
6     3.519    -0.048     0.005
8     4.718     0.153    -0.011
7     2.892    -1.240    -0.003
Brc1cc2CNCNc2c(c1)Br
35    -3.317     0.227     0.025
6    -1.470    -0.193    -0.035
6    -1.082    -1.508    -0.116
6     0.270    -1.832    -0.138
6     0.735    -3.274    -0.208
7     2.034    -3.462     0.478
6     2.992    -2.529    -0.148
7     2.579    -1.143    -0.082
6     1.235    -0.824    -0.085
6     0.796     0.499    -0.024
6    -0.542     0.821     0.005
35     2.068     1.909     0.018
Brc1cc(C)c2c(c1)cc(o2)C
35     2.834     0.253    -0.001
6     0.942    -0.024     0.026
6     0.475    -1.326     0.008
6    -0.899    -1.598     0.004
6    -1.451    -2.989    -0.013
6    -1.708    -0.466    -0.003
6    -1.257     0.845    -0.013
6     0.123     1.104     0.004
6    -2.460     1.643    -0.024
6    -3.516     0.794     0.001
8    -3.091    -0.506    -0.004
6    -4.985     1.006     0.023
Brc1cc(Br)c2c(c1)nccc2
35     3.256     0.330    -0.019
6     1.437    -0.183     0.031
6     0.466     0.828     0.007
6    -0.853     0.465    -0.013
35    -2.155     1.850     0.013
6    -1.272    -0.893    -0.028
6    -0.266    -1.891     0.014
6     1.097    -1.495     0.107
7    -0.540    -3.236     0.072
6    -1.818    -3.579     0.001
6    -2.873    -2.663    -0.078
6    -2.611    -1.322    -0.086
Brc1c(Br)cc2n1CCNC2=O
35    -1.080     1.997     0.069
6    -0.061     0.442     0.010
6    -0.453    -0.870    -0.003
35    -2.215    -1.486    -0.062
6     0.698    -1.668     0.018
6     1.773    -0.812     0.027
7     1.305     0.484     0.006
6     2.170     1.664     0.087
6     3.503     1.287    -0.560
7     4.010     0.007    -0.074
6     3.216    -1.074     0.080
8     3.660    -2.206     0.281
Br/C=C/1\CCCc2c1cccc2
35    -2.785     0.246     0.018
6    -0.957     0.709     0.129
6     0.025    -0.155    -0.105
6    -0.237    -1.602    -0.380
6     0.754    -2.513     0.326
6     2.201    -2.168    -0.090
6     2.463    -0.671     0.000
6     1.451     0.277    -0.049
6     1.806     1.636    -0.075
6     3.121     2.022    -0.021
6     4.120     1.083     0.071
6     3.782    -0.252     0.077
c1sc2c(n1)[nH]c1c2scn1
6    -3.110    -0.163    -0.038
16    -2.116     1.293     0.017
6    -0.706     0.318     0.028
6    -1.095    -1.021     0.006
7    -2.431    -1.293    -0.028
7     0.001    -1.876     0.009
6     1.109    -1.030     0.013
6     0.712     0.310     0.016
16     2.097     1.300    -0.020
6     3.116    -0.145    -0.005
7     2.449    -1.282     0.009
c1ccc2c(c1)[C@H]1C[C@H]1C=C2
6    -2.544     0.852    -0.074
6    -2.706    -0.483     0.159
6    -1.590    -1.280     0.214
6    -0.316    -0.774     0.049
6    -0.165     0.593    -0.144
6    -1.295     1.401    -0.231
6     1.189     1.174    -0.262
6     2.146     1.099     0.866
6     2.367     0.231    -0.329
6     2.063    -1.167    -0.235
6     0.850    -1.647    -0.012
c1cc2c[nH+]p3[n+]2c(c1)c[nH+]3
6    -2.756    -0.042    -0.005
6    -2.107     1.152    -0.012
6    -0.706     1.174     0.002
6     0.150     2.320     0.010
7     1.414     1.955     0.004
15     1.735     0.006    -0.003
7     0.013    -0.005    -0.006
6    -0.655    -1.200    -0.006
6    -2.037    -1.235     0.019
6     0.251    -2.300     0.002
7     1.475    -1.852    -0.000
c1cc2c(s1)sc1c2ccs1
6    -2.993     1.232     0.016
6    -1.760     1.847     0.024
6    -0.708     0.887     0.011
6    -1.223    -0.406    -0.003
16    -2.911    -0.486    -0.017
16    -0.028    -1.642     0.007
6     1.204    -0.408     0.005
6     0.736     0.869    -0.003
6     1.798     1.795    -0.025
6     3.045     1.226    -0.009
16     2.902    -0.509     0.004
c1cc2c(s1)c1c(s2)ccs1
6     3.158    -0.311     0.011
6     2.671     0.974     0.012
6     1.232     0.923    -0.005
6     0.710    -0.354    -0.005
16     1.962    -1.538    -0.005
6    -0.715    -0.356    -0.009
6    -1.229     0.936     0.001
16    -0.004     2.152    -0.002
6    -2.656     0.948    -0.002
6    -3.167    -0.298     0.010
16    -1.960    -1.537     0.002
c1cc2c(s1)c1c([nH]2)ccs1
6    -3.169    -0.087    -0.005
6    -2.517    -1.290    -0.008
6    -1.111    -1.110    -0.019
6    -0.705     0.211     0.002
16    -2.068     1.273    -0.005
6     0.708     0.217     0.049
6     1.112    -1.114     0.037
7     0.003    -1.940     0.006
6     2.523    -1.286    -0.012
6     3.168    -0.087    -0.047
16     2.063     1.277     0.003
c1cc2c(s1)[C@@H]1CC[C@H]2CC1
6     2.416     0.926    -0.010
6     1.365     1.587     0.041
6    -0.003     0.994    -0.028
6     0.375    -0.304     0.030
16     2.038    -0.832    -0.007
6    -0.766    -1.276     0.064
6    -1.615    -1.028    -1.202
6    -2.010     0.464    -1.297
6    -1.479     1.219    -0.059
6    -2.089     0.555     1.192
6    -1.637    -0.914     1.287
c1cc2c(-c3c([SiH2]2)ccs3)s1
6    -3.172    -0.410     0.029
6    -2.728     0.880     0.027
6    -1.321     1.033     0.003
6    -0.730    -0.205    -0.025
6     0.732    -0.198    -0.018
6     1.327     1.022    -0.018
14     0.003     2.339    -0.009
6     2.745     0.881     0.023
6     3.162    -0.419     0.022
16     1.824    -1.513     0.002
16    -1.833    -1.504    -0.010
c1cc2C=[NH+][Se+]3[n+]2c(c1)C=[NH+]3
6     3.204    -0.000     0.000
6     2.511    -1.204    -0.047
6     1.128    -1.184    -0.025
6     0.229    -2.317    -0.008
7    -1.001    -1.985     0.046
34    -1.394     0.000     0.000
7     0.478    -0.000     0.000
6     1.128     1.183     0.025
6     2.511     1.204     0.047
6     0.230     2.317     0.008
7    -1.000     1.986    -0.046
[SiH2]1O[Si@@H]2O[SiH2]O[Si@H](O1)O[SiH2]O2
14     0.852     1.756     1.428
8    -0.387     0.725     1.768
14    -1.439    -0.188     1.156
8    -0.713    -1.642     0.852
14     0.710    -2.315     0.359
8     1.530    -1.191    -0.472
14     1.444     0.291    -1.135
8     1.484     1.321    -0.029
8     0.057     0.393    -1.912
14    -1.562     0.496    -1.798
8    -1.980     0.325    -0.227
[OH2+]c1ccc2c(c1)cccc2
8     3.347    -0.631    -0.056
6     2.074    -0.164    -0.010
6     1.804     1.221     0.009
6     0.533     1.650     0.029
6    -0.580     0.763     0.037
6    -0.315    -0.629     0.031
6     1.057    -1.077     0.047
6    -1.430    -1.494     0.026
6    -2.715    -1.023    -0.014
6    -2.957     0.368    -0.067
6    -1.930     1.226    -0.012
[O-]c1cccc2c1nccc2
8     1.648     2.010    -0.021
6     1.342     0.776    -0.006
6     2.301    -0.263     0.002
6     1.937    -1.617     0.012
6     0.614    -2.013     0.005
6    -0.427    -1.028    -0.004
6    -0.055     0.343     0.012
7    -0.962     1.362     0.025
6    -2.244     1.076     0.015
6    -2.717    -0.254    -0.019
6    -1.826    -1.287    -0.018
[O-]c1ccc2c(c1)cccc2
8     3.350     0.642     0.030
6     2.061     0.180    -0.007
6     1.818    -1.239    -0.036
6     0.520    -1.672    -0.020
6    -0.575    -0.774     0.019
6    -0.321     0.634    -0.005
6     1.033     1.088    -0.007
6    -1.435     1.497    -0.005
6    -2.695     1.018    -0.021
6    -2.952    -0.355     0.005
6    -1.917    -1.234     0.038
[O-]c1ccc2c([nH+]1)cccc2
8    -3.222     0.679    -0.024
6    -2.062     0.175     0.007
6    -1.810    -1.243     0.043
6    -0.540    -1.724     0.004
6     0.595    -0.832    -0.018
6     0.325     0.552    -0.005
7    -0.988     0.990    -0.004
6     1.362     1.497     0.023
6     2.668     1.061     0.013
6     2.962    -0.308    -0.012
6     1.946    -1.237    -0.017
[O-]c1cc(C)c(c(=O)[nH]1)C#N
8     3.243     0.059    -0.104
6     2.011     0.100    -0.010
6     1.269     1.343     0.059
6    -0.157     1.307     0.049
6    -0.963     2.579     0.028
6    -0.809     0.093     0.026
6    -0.103    -1.175     0.036
8    -0.668    -2.263     0.043
7     1.289    -1.096     0.032
6    -2.236     0.006    -0.038
7    -3.385    -0.033    -0.091
[O-]c1cc(=O)n(c(=O)n1C)C
8    -2.362    -1.494    -0.056
6    -1.213    -0.975    -0.033
6    -0.003    -1.685    -0.048
6     1.214    -0.989     0.015
8     2.351    -1.526     0.101
7     1.166     0.421    -0.033
6     0.001     1.148    -0.018
8     0.019     2.391    -0.017
7    -1.165     0.428     0.015
6    -2.425     1.163     0.134
6     2.415     1.184    -0.066
[O-][n+]1cn(c2c1cccc2)[O-]
8    -1.491    -2.320    -0.011
7    -1.107    -1.110     0.002
6    -1.913    -0.006     0.019
7    -1.114     1.104     0.004
6     0.246     0.685    -0.013
6     0.256    -0.687    -0.001
6     1.418    -1.419     0.001
6     2.597    -0.674     0.012
6     2.578     0.700    -0.001
6     1.406     1.420    -0.007
8    -1.511     2.311    -0.003
[O-][n+]1ccnc2c1cccc2
8    -1.704     1.951    -0.030
7    -1.324     0.730     0.015
6    -2.228    -0.283     0.040
6    -1.739    -1.625    -0.011
7    -0.459    -1.954    -0.027
6     0.432    -0.922     0.003
6     0.051     0.432     0.015
6     0.985     1.469     0.008
6     2.324     1.164    -0.010
6     2.705    -0.184     0.006
6     1.819    -1.222     0.004
[O-][n+]1cccc2c1cccc2
8    -1.689    -1.936     0.021
7    -1.321    -0.685     0.008
6    -2.228     0.308    -0.023
6    -1.824     1.631    -0.031
6    -0.524     1.971     0.006
6     0.451     0.953     0.022
6     0.040    -0.391     0.013
6     0.991    -1.437    -0.013
6     2.317    -1.117    -0.035
6     2.731     0.226    -0.004
6     1.835     1.233     0.027
[O-][n+]1ccc2c(c1)cccc2
8    -3.250    -0.607    -0.044
7    -2.024    -0.181     0.012
6    -1.773     1.172     0.004
6    -0.516     1.660     0.006
6     0.603     0.781     0.012
6     0.346    -0.616     0.018
6    -1.007    -1.061     0.044
6     1.435    -1.511     0.008
6     2.712    -1.017    -0.022
6     2.960     0.359    -0.024
6     1.929     1.252    -0.001
[O-][N+]1=C[N+](=O)C(C1(C)C)(C)C
8    -2.276     1.170     0.245
7    -1.109     0.761     0.070
6    -0.000     1.542    -0.053
7     1.127     0.758    -0.096
8     2.313     1.146    -0.168
6     0.752    -0.715     0.175
6    -0.752    -0.669    -0.184
6    -1.095    -0.925    -1.633
6    -1.631    -1.568     0.705
6     1.610    -1.577    -0.704
6     1.048    -0.945     1.622
[O-][N+]1=C[C@H]2[C@@H](C1)OC(O2)(C)C
8     2.970     0.634     0.581
7     1.930     0.129     0.009
6     1.176     0.675    -0.897
6     0.025    -0.200    -1.257
6     0.069    -1.283    -0.177
6     1.459    -1.223     0.403
8    -0.872    -0.825     0.766
6    -1.656     0.231     0.259
8    -1.238     0.418    -1.099
6    -3.101    -0.138     0.277
6    -1.369     1.485     1.050
[O-]N1C=[N+](C(C1(C)C)(C)C)[O-]
8    -2.298    -1.159     0.243
7    -1.091    -0.761     0.075
6     0.006    -1.545    -0.055
7     1.097    -0.752    -0.086
6     0.749     0.680     0.194
6    -0.760     0.688    -0.187
6    -1.020     0.918    -1.672
6    -1.637     1.591     0.657
6     1.613     1.599    -0.648
6     1.027     0.883     1.682
8     2.309    -1.131    -0.212
[O-]N1C(C)(C)CCCC1(C)C
8     0.011    -1.991    -0.001
7     0.012    -0.710    -0.007
6     1.295    -0.003     0.011
6     2.303    -0.772    -0.848
6     1.790     0.056     1.456
6     1.093     1.382    -0.618
6    -0.029     2.243    -0.008
6    -1.107     1.379     0.616
6    -1.303    -0.028    -0.008
6    -1.807     0.025    -1.449
6    -2.263    -0.801     0.857
[O-]C1=CC(=O)/C/1=C/1\[CH-]C=CN1
8    -1.875    -2.170    -0.000
6    -1.697    -0.954     0.003
6    -2.608     0.201     0.061
6    -1.447     1.112     0.001
8    -1.277     2.328    -0.028
6    -0.538    -0.049    -0.029
6     0.853    -0.065    -0.033
6     1.695     1.067     0.013
6     2.999     0.635     0.042
6     2.982    -0.773     0.016
7     1.680    -1.186    -0.031
[NH3+]c1cccc2c1cccc2
7     1.732     2.165     0.001
6     1.358     0.747     0.001
6     2.323    -0.201    -0.006
6     1.963    -1.556    -0.005
6     0.647    -1.928    -0.000
6    -0.385    -0.955     0.008
6    -0.029     0.423     0.005
6    -1.036     1.415     0.006
6    -2.352     1.073    -0.007
6    -2.724    -0.279    -0.011
6    -1.785    -1.263     0.009
[NH2+]=[P@@H]1[N-]P(=NP(=N1)(Cl)Cl)(Cl)Cl
7     0.111     3.391    -0.339
15    -0.003     1.937    -1.052
7    -1.351     1.151    -0.766
15    -1.381    -0.188     0.072
7    -0.015    -0.767     0.609
15     1.361    -0.212     0.075
7     1.363     1.169    -0.711
17     2.620    -0.065     1.623
17     2.255    -1.625    -1.010
17    -2.598     0.004     1.634
17    -2.301    -1.611    -0.980
[N-]=C=C1S[N-]C2=C1SC=CS2
7    -3.445     1.709    -0.102
6    -2.617     0.895    -0.042
6    -1.531    -0.025     0.002
16    -1.712    -1.718     0.001
7    -0.092    -2.065     0.016
6     0.581    -0.914     0.016
6    -0.183     0.277     0.040
16     0.449     1.901     0.123
6     2.172     1.760    -0.101
6     2.892     0.621    -0.187
16     2.315    -1.007     0.016
[2H]c1cc([2H])c(c(c1[2H])[2H])[2H]
1     2.219     1.192    -0.000
6     1.249     0.697     0.000
6     0.083     1.455    -0.000
6    -1.162     0.819     0.000
1    -2.070     1.409     0.000
6    -1.242    -0.575    -0.000
6    -0.076    -1.333     0.000
6     1.169    -0.697    -0.000
1     2.076    -1.288     0.000
1    -0.139    -2.418    -0.000
1    -2.212    -1.070    -0.001
[2H]c1c([2H])[nH+]c(c(c1[2H])[2H])[2H]
1     1.932     1.147     0.040
6     1.134     0.668     0.011
6     1.169    -0.672    -0.018
1     1.982    -1.124    -0.060
7     0.027    -1.348     0.014
6    -1.116    -0.746     0.006
6    -1.189     0.631    -0.012
6    -0.025     1.338     0.003
1    -0.038     2.264     0.005
1    -2.012     1.063    -0.038
1    -1.900    -1.244     0.017
S=c1occc2c1cccc2
16     2.302    -1.253    -0.002
6     1.185    -0.085     0.006
8     1.649     1.201     0.042
6     0.817     2.316    -0.030
6    -0.508     2.163    -0.031
6    -1.097     0.860     0.002
6    -0.257    -0.267    -0.008
6    -0.803    -1.562    -0.020
6    -2.184    -1.711    -0.012
6    -3.011    -0.625     0.020
6    -2.483     0.656     0.024
S=c1[nH]c2c(s1)c(=O)[nH]cn2
16     3.385     0.139    -0.054
6     1.751     0.153     0.000
7     0.929     1.266    -0.019
6    -0.428     0.990     0.034
6    -0.692    -0.342     0.080
16     0.766    -1.275     0.085
6    -2.019    -0.815    -0.010
8    -2.395    -1.967    -0.120
7    -2.964     0.254    -0.009
6    -2.577     1.579     0.013
7    -1.330     1.985    -0.005
Oc1cccc2c1nccc2
8    -1.668     2.014    -0.009
6    -1.320     0.697     0.010
6    -2.274    -0.267     0.025
6    -1.894    -1.621    -0.003
6    -0.592    -1.990    -0.016
6     0.416    -1.011    -0.014
6     0.050     0.362     0.002
7     0.945     1.374    -0.010
6     2.242     1.079     0.002
6     2.695    -0.262     0.012
6     1.796    -1.273     0.008
Oc1cccc2c1cccc2
8    -1.693    -2.033     0.018
6    -1.369    -0.706     0.006
6    -2.321     0.300    -0.027
6    -1.881     1.644    -0.013
6    -0.550     1.966     0.015
6     0.433     0.953     0.011
6     0.020    -0.407     0.000
6     1.009    -1.425    -0.007
6     2.343    -1.101    -0.016
6     2.748     0.240    -0.004
6     1.824     1.245     0.011
Oc1cccc2c1[nH+]ccc2
8    -1.512    -2.089    -0.045
6    -1.354    -0.776    -0.017
6    -2.293     0.230     0.035
6    -1.953     1.598     0.048
6    -0.655     1.993    -0.007
6     0.386     1.015    -0.026
6     0.010    -0.341    -0.009
7     0.981    -1.303     0.031
6     2.267    -1.019     0.061
6     2.693     0.301    -0.001
6     1.769     1.300    -0.059
Oc1cccc2c1CC=CC2
8    -1.672    -2.037    -0.000
6    -1.355    -0.721     0.002
6    -2.344     0.277    -0.003
6    -1.925     1.616    -0.014
6    -0.601     1.944    -0.006
6     0.387     0.945     0.011
6     0.019    -0.395     0.012
6     1.022    -1.484     0.013
6     2.420    -1.043    -0.023
6     2.779     0.234    -0.013
6     1.825     1.340     0.021
Oc1ccc2c(c1)nccc2
8    -3.325    -0.642    -0.046
6    -2.063    -0.175     0.000
6    -1.809     1.231    -0.007
6    -0.545     1.711     0.012
6     0.563     0.820     0.028
6     0.317    -0.581     0.043
6    -1.015    -1.081     0.049
7     1.360    -1.475     0.010
6     2.588    -0.989    -0.037
6     2.914     0.366    -0.037
6     1.892     1.276    -0.002
Oc1ccc2c(c1)cccc2
8     3.344    -0.626    -0.011
6     2.058    -0.171     0.005
6     1.795     1.213     0.028
6     0.518     1.666     0.006
6    -0.570     0.774    -0.010
6    -0.312    -0.620    -0.008
6     1.042    -1.091    -0.012
6    -1.419    -1.499     0.015
6    -2.700    -1.022     0.017
6    -2.952     0.353    -0.009
6    -1.914     1.231    -0.016
Oc1ccc2c(c1)C(=O)CC2
8    -3.177     1.016    -0.006
6    -2.008     0.323     0.010
6    -2.011    -1.077     0.084
6    -0.835    -1.814     0.043
6     0.375    -1.120    -0.027
6     0.374     0.268    -0.074
6    -0.804     1.045    -0.090
6     1.786     0.722     0.001
8     2.188     1.879     0.073
6     2.680    -0.495     0.010
6     1.763    -1.708    -0.046
Oc1cc[o+]c2c1cccc2
8     1.711     2.037     0.044
6     1.351     0.800    -0.008
6     2.261    -0.264    -0.001
6     1.828    -1.566    -0.012
8     0.504    -1.843    -0.003
6    -0.430    -0.839    -0.006
6    -0.050     0.496    -0.036
6    -1.064     1.479    -0.044
6    -2.363     1.098    -0.016
6    -2.724    -0.239     0.038
6    -1.758    -1.225     0.030
O[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3
8     2.614    -0.002    -0.000
6     1.181    -0.046    -0.000
6     0.719     1.409     0.005
6    -0.815     1.473     0.005
6    -1.342     0.755    -1.253
6    -0.882    -0.707    -1.247
6     0.651    -0.750    -1.246
6    -1.420    -1.403    -0.005
6    -0.882    -0.716     1.242
6     0.651    -0.759     1.241
6    -1.342     0.746     1.258
O[C@H]1c2ccccc2C1(C)C
8    -1.587     1.850     0.449
6    -1.137     0.973    -0.577
6     0.349     0.709    -0.370
6     1.595     1.293    -0.366
6     2.661     0.483    -0.006
6     2.508    -0.869     0.357
6     1.236    -1.418     0.354
6     0.175    -0.615     0.000
6    -1.342    -0.609    -0.120
6    -1.870    -1.683    -1.076
6    -2.059    -0.728     1.206
O[C@H]1OC[C@H]2[C@@H]1OC(O2)(C)C
8    -2.845    -0.721     0.185
6    -1.640    -0.554    -0.489
8    -1.438     0.814    -0.852
6    -1.014     1.487     0.357
6    -0.166     0.479     1.126
6    -0.472    -0.881     0.460
8     0.693    -1.129    -0.336
6     1.673    -0.089    -0.166
8     1.237     0.655     0.973
6     1.740     0.783    -1.401
6     3.012    -0.717     0.151
O[C@H]1CO[C@H]2[C@@H]1OC(O2)(C)C
8    -2.850     0.918    -0.299
6    -1.686     0.673     0.464
6    -1.602    -0.763     0.970
8    -1.159    -1.491    -0.185
6    -0.196    -0.695    -0.830
6    -0.424     0.758    -0.377
8     0.686     1.034     0.462
6     1.753     0.164     0.074
8     1.099    -1.010    -0.385
6     2.553    -0.177     1.284
6     2.563     0.771    -1.043
O[C@H]1CC=Cc2c1cccc2
8    -1.664     2.059    -0.047
6    -1.405     0.725     0.328
6    -2.299    -0.283    -0.373
6    -1.901    -1.641    -0.046
6    -0.609    -1.956     0.141
6     0.418    -0.920     0.083
6     0.058     0.398     0.124
6     1.033     1.391     0.032
6     2.379     1.044    -0.083
6     2.751    -0.258    -0.127
6     1.790    -1.244    -0.017
O[C@H]1CC(C)(C)C=C(C1=O)C
8    -1.265     2.303     0.052
6    -0.559     1.173    -0.335
6     0.710     1.205     0.440
6     1.695    -0.008    -0.056
6     2.548     0.130    -1.308
6     2.624     0.019     1.159
6     0.900    -1.327    -0.038
6    -0.446    -1.361     0.040
6    -1.232    -0.124     0.026
8    -2.451    -0.114    -0.040
6    -1.288    -2.622     0.057
O[C@@H]1c2ccccc2C1(C)C
8    -1.754     1.862    -0.358
6    -1.165     0.915     0.530
6     0.326     0.695     0.291
6     1.538     1.358     0.297
6     2.641     0.563    -0.001
6     2.582    -0.785    -0.257
6     1.311    -1.402    -0.309
6     0.228    -0.641    -0.050
6    -1.280    -0.657     0.097
6    -1.834    -1.677     1.101
6    -2.009    -0.850    -1.222
O[C@@H]1[C@@H]2C[C@@H]3C[C@H]1O[C@H](O2)O3
8    -2.607     0.036     0.086
6    -1.384    -0.143    -0.600
6    -0.585    -1.237     0.097
6    -0.221    -0.780     1.512
6     0.696     0.416     1.402
6    -0.043     1.583     0.749
6    -0.531     1.106    -0.627
8     0.686     0.782    -1.350
6     1.381    -0.273    -0.716
8     0.628    -1.428    -0.665
8     1.809     0.105     0.564
O[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3
8    -2.485     0.011     0.014
6    -1.287    -0.767    -0.178
6    -0.432    -0.730     1.116
6    -0.204     0.743     1.507
6     0.555     1.473     0.382
6    -0.252     1.398    -0.912
6    -0.495    -0.074    -1.301
6     0.868    -0.768    -1.504
6     1.702    -0.680    -0.213
6     0.937    -1.402     0.905
6     1.916     0.793     0.178
O[C@@H]1Cn2cc[nH+]c2C[C@H]1O
8     2.449     1.446    -0.338
6     1.230     0.725    -0.279
6     0.172     1.510     0.594
7    -0.989     0.703     0.293
6    -2.245     1.089    -0.117
6    -2.957    -0.061    -0.424
7    -2.148    -1.123    -0.239
6    -0.971    -0.637     0.156
6     0.246    -1.500     0.464
6     1.531    -0.658     0.376
8     2.545    -1.431    -0.287
O[C@@H]1C[N@@]2[C@H]([C@@H]1O)[C@H](CC2)O
8     2.893     0.147    -0.921
6     1.514     0.321    -0.630
6     1.177     1.350     0.445
7    -0.245     1.085     0.763
6    -0.488    -0.379     0.467
6     0.820    -0.940    -0.096
8     1.567    -1.518     0.982
6    -1.693    -0.404    -0.486
6    -2.431     0.885    -0.136
6    -1.270     1.858    -0.011
8    -2.464    -1.599    -0.392
O[C@@H]1C[C@H]2C([C@]1(C)cc2)(C)C
8    -2.522    -0.224     0.125
6    -1.210    -0.223     0.688
6    -0.769     1.215     1.030
6     0.552     1.380     0.223
6     1.168    -0.033     0.302
6    -0.103    -0.724    -0.302
6    -0.053    -2.229    -0.470
6    -0.300     0.128    -1.549
6     0.130     1.431    -1.216
6     1.530    -0.464     1.714
6     2.417    -0.183    -0.587
O[C@@H]1C[C@@H]2C([C@@]1(C)CC2)(C)C
8     2.433    -0.060     0.158
6     1.271     0.616    -0.340
6     0.673     1.413     0.828
6    -0.770     0.930     0.907
6    -0.658    -0.566     0.576
6     0.088    -0.304    -0.787
6     0.460    -1.532    -1.591
6    -0.913     0.649    -1.485
6    -1.497     1.502    -0.321
6    -2.011    -1.260     0.390
6     0.116    -1.367     1.613
O[C@@H]1CO[C@H]2[C@@H]1OC(O2)(C)C
8    -2.223    -1.597    -0.162
6    -1.910    -0.312     0.337
6    -1.729     0.736    -0.799
8    -0.930     1.749    -0.180
6    -0.013     1.128     0.719
6    -0.488    -0.305     0.898
8     0.376    -1.043     0.045
6     1.572    -0.305    -0.158
8     1.259     1.039     0.178
6     2.662    -0.774     0.752
6     1.927    -0.365    -1.590
O[C@@H]1CO[C@@H]2[C@H]1OC(O2)(C)C
8    -2.840    -0.885    -0.351
6    -1.720    -0.668     0.510
6    -1.615     0.786     0.985
8    -1.110     1.480    -0.170
6    -0.233     0.626    -0.876
6    -0.430    -0.794    -0.296
8     0.677    -0.951     0.585
6     1.751    -0.158     0.075
8     1.110     0.955    -0.585
6     2.565     0.341     1.239
6     2.563    -0.931    -0.942
O[C@@H]1CCc2c(N1)cccc2
8    -1.771    -0.809    -1.332
6    -2.104    -0.537    -0.022
6    -2.250     1.003     0.218
6    -0.892     1.756     0.396
6     0.328     0.838     0.173
6     0.280    -0.509     0.520
7    -1.021    -1.022     0.877
6     1.401    -1.314     0.406
6     2.610    -0.811    -0.094
6     2.651     0.516    -0.476
6     1.526     1.329    -0.371
O[C@@H]1CCOc2c1cccc2
8    -1.663    -1.672    -0.793
6    -1.332    -1.028     0.451
6    -2.261     0.168     0.671
6    -1.914     1.272    -0.296
8    -0.595     1.778    -0.039
6     0.371     0.811     0.016
6     0.097    -0.537     0.272
6     1.173    -1.423     0.289
6     2.473    -0.998     0.084
6     2.722     0.346    -0.170
6     1.679     1.247    -0.210
O[C@@H]1CCO[C@H]2[C@H]1OCOC2
8    -1.933     2.001     0.268
6    -1.421     0.808    -0.323
6    -2.367    -0.315     0.049
6    -1.831    -1.709    -0.312
8    -0.549    -1.891     0.266
6     0.371    -0.935    -0.244
6    -0.061     0.456     0.201
8     0.899     1.401    -0.285
6     2.188     1.113     0.215
8     2.616    -0.173    -0.170
6     1.744    -1.201     0.308
O[C@@H]1CC=Cc2c1cccc2
8     1.788    -2.039     0.041
6     1.422    -0.713    -0.332
6     2.305     0.331     0.371
6     1.828     1.733     0.053
6     0.540     1.985    -0.141
6    -0.470     0.928    -0.090
6    -0.055    -0.422    -0.115
6    -1.004    -1.424    -0.030
6    -2.353    -1.120     0.099
6    -2.764     0.198     0.116
6    -1.832     1.221     0.015
O[C@@H]1CC(C)(C)C=C(C1=O)C
8     1.266    -2.303    -0.052
6     0.559    -1.173     0.335
6    -0.710    -1.205    -0.440
6    -1.695     0.008     0.056
6    -2.547    -0.130     1.308
6    -2.624    -0.019    -1.159
6    -0.900     1.327     0.038
6     0.446     1.361    -0.040
6     1.232     0.124    -0.026
8     2.451     0.114     0.040
6     1.288     2.622    -0.057
OC1CCC(CC1)(C#N)C#N
8     2.600     1.024    -0.133
6     2.251    -0.340     0.040
6     1.424    -0.523     1.329
6     0.154     0.336     1.296
6    -0.691     0.085     0.003
6     0.179     0.230    -1.281
6     1.383    -0.683    -1.160
6    -1.754     1.100    -0.021
7    -2.499     1.944    -0.020
6    -1.341    -1.226     0.012
7    -1.847    -2.240    -0.015
O=c1ocnc2c1cccc2
8     1.788     1.902    -0.013
6     1.293     0.822    -0.002
8     2.160    -0.278     0.009
6     1.674    -1.536    -0.005
7     0.470    -1.909    -0.000
6    -0.496    -0.872     0.004
6    -0.122     0.462     0.010
6    -1.092     1.470     0.011
6    -2.435     1.140     0.004
6    -2.786    -0.213    -0.012
6    -1.843    -1.211    -0.005
O=c1occc2c1cccc2
8     1.720    -1.909     0.005
6     1.257    -0.784    -0.001
8     2.200     0.241     0.001
6     1.822     1.572    -0.002
6     0.510     1.941     0.013
6    -0.500     0.943    -0.009
6    -0.134    -0.418    -0.021
6    -1.085    -1.421     0.006
6    -2.431    -1.087     0.001
6    -2.796     0.234     0.008
6    -1.864     1.243    -0.003
O=c1nc[n-]c2c1ccnc2
8     1.828     1.927     0.037
6     1.398     0.779    -0.005
7     2.219    -0.301    -0.027
6     1.764    -1.574    -0.027
7     0.499    -1.925     0.004
6    -0.412    -0.890     0.023
6    -0.032     0.457     0.006
6    -0.991     1.467    -0.021
6    -2.321     1.099    -0.036
7    -2.749    -0.168    -0.006
6    -1.805    -1.113     0.044
O=c1cnc2c(o1)cccc2
8     3.128    -0.643     0.024
6     2.024    -0.190    -0.006
6     1.690     1.261    -0.057
7     0.480     1.709    -0.007
6    -0.567     0.787     0.022
6    -0.331    -0.585     0.001
8     0.965    -1.056     0.015
6    -1.364    -1.497    -0.025
6    -2.657    -1.046    -0.024
6    -2.920     0.318     0.007
6    -1.887     1.221     0.037
O=c1cnc2c([nH]1)cccc2
8     3.229    -0.680     0.018
6     2.089    -0.261     0.014
6     1.731     1.244    -0.037
7     0.501     1.653    -0.035
6    -0.539     0.792    -0.001
6    -0.369    -0.632     0.004
7     0.962    -0.994     0.020
6    -1.421    -1.516    -0.032
6    -2.677    -1.061    -0.039
6    -2.937     0.351     0.037
6    -1.884     1.221     0.047
O=c1ccsc2c1cccc2
8     0.904     2.614     0.189
6     0.919     1.402     0.027
6     2.158     0.710    -0.322
6     2.325    -0.643    -0.246
16     1.051    -1.752     0.153
6    -0.386    -0.757     0.057
6    -0.341     0.628     0.064
6    -1.556     1.341     0.006
6    -2.751     0.670    -0.088
6    -2.771    -0.710    -0.120
6    -1.608    -1.445    -0.039
O=c1ccoc2c1cccc2
8    -1.725     2.022     0.006
6    -1.399     0.833     0.014
6    -2.316    -0.289     0.000
6    -1.787    -1.598    -0.042
8    -0.466    -1.868     0.011
6     0.453    -0.834     0.016
6     0.044     0.484     0.009
6     1.031     1.477    -0.013
6     2.366     1.133    -0.020
6     2.738    -0.204    -0.004
6     1.788    -1.207     0.016
O=c1ccnc2n1cccc2
8     1.644    -1.986     0.044
6     1.373    -0.802    -0.016
6     2.269     0.309    -0.072
6     1.768     1.592     0.002
7     0.473     1.923     0.045
6    -0.406     0.915     0.009
7    -0.023    -0.400    -0.001
6    -0.955    -1.413    -0.008
6    -2.276    -1.122    -0.009
6    -2.701     0.196    -0.009
6    -1.787     1.196    -0.006
O=c1cccc2n1cccc2
8    -1.590     1.986    -0.003
6    -1.366     0.771     0.002
6    -2.324    -0.289     0.010
6    -1.875    -1.604     0.015
6    -0.542    -1.960    -0.009
6     0.420    -0.972    -0.017
7     0.013     0.360    -0.014
6     0.967     1.364     0.002
6     2.276     1.093     0.002
6     2.728    -0.237     0.018
6     1.820    -1.232    -0.002
O=c1ccc2c(o1)cccc2
8    -3.113     0.672     0.152
6    -2.054     0.145    -0.003
6    -1.784    -1.294    -0.093
6    -0.512    -1.735    -0.055
6     0.598    -0.836     0.003
6     0.327     0.528    -0.055
8    -0.964     0.983    -0.080
6     1.343     1.474    -0.068
6     2.639     1.047     0.007
6     2.941    -0.298     0.091
6     1.932    -1.234     0.077
O=c1ccc2c([nH]1)ncnc2
8     3.240     0.621     0.003
6     2.096     0.159     0.008
6     1.908    -1.225     0.002
6     0.605    -1.660    -0.011
6    -0.465    -0.771     0.003
6    -0.302     0.611    -0.012
7     0.981     1.067    -0.007
7    -1.375     1.445     0.005
6    -2.638     0.914     0.004
7    -2.837    -0.415    -0.005
6    -1.754    -1.302     0.012
O=c1ccc2c([nH]1)cccc2
8    -3.228     0.649    -0.000
6    -2.095     0.187    -0.011
6    -1.812    -1.251    -0.026
6    -0.538    -1.720     0.015
6     0.582    -0.798     0.017
6     0.333     0.584     0.008
7    -0.992     1.031     0.016
6     1.405     1.487    -0.004
6     2.699     1.012    -0.010
6     2.962    -0.341    -0.009
6     1.921    -1.227     0.001
O=c1cc[nH]c2c1cncn2
8    -1.829    -1.980     0.011
6    -1.423    -0.788    -0.007
6    -2.323     0.332    -0.022
6    -1.820     1.600     0.001
7    -0.507     1.901     0.031
6     0.422     0.877    -0.005
6    -0.030    -0.458    -0.017
6     0.990    -1.412     0.005
7     2.269    -1.144     0.016
6     2.578     0.192    -0.017
7     1.705     1.211    -0.007
O=c1cc[nH]c2c1cccn2
8     1.899     1.914     0.024
6     1.456     0.742     0.001
6     2.267    -0.429    -0.044
6     1.728    -1.692    -0.033
7     0.379    -1.890     0.030
6    -0.487    -0.828     0.029
6     0.010     0.491     0.016
6    -0.920     1.538    -0.002
6    -2.267     1.246    -0.028
6    -2.648    -0.101    -0.022
7    -1.809    -1.126     0.014
O=c1cc[nH]c2c1cccc2
8    -1.754     1.988     0.028
6    -1.372     0.800     0.002
6    -2.268    -0.305    -0.035
6    -1.854    -1.594    -0.020
7    -0.516    -1.912     0.016
6     0.454    -0.903     0.016
6     0.043     0.442     0.008
6     1.022     1.436    -0.018
6     2.348     1.126    -0.023
6     2.750    -0.209    -0.002
6     1.816    -1.212     0.017
O=c1[nH]ncc2c1cccc2
8    -1.651     2.016    -0.018
6    -1.282     0.844    -0.000
7    -2.185    -0.196     0.104
7    -1.860    -1.545     0.006
6    -0.617    -1.862    -0.075
6     0.479    -0.913    -0.045
6     0.125     0.438    -0.050
6     1.135     1.405    -0.036
6     2.452     1.031     0.019
6     2.801    -0.310     0.064
6     1.824    -1.289     0.020
O=c1[nH]cnc2c1nccn2
8    -1.913    -1.855     0.077
6    -1.388    -0.747    -0.011
7    -2.174     0.415    -0.023
6    -1.614     1.672    -0.020
7    -0.353     1.943     0.001
6     0.497     0.860    -0.003
6     0.045    -0.467    -0.038
7     0.882    -1.515    -0.064
6     2.177    -1.233    -0.027
6     2.628     0.085     0.046
7     1.819     1.131     0.045
O=c1[nH]cnc2c1cccc2
8     1.781    -1.924     0.014
6     1.359    -0.810    -0.003
7     2.192     0.302     0.010
6     1.707     1.576    -0.012
7     0.457     1.920    -0.007
6    -0.461     0.870     0.000
6    -0.059    -0.439     0.002
6    -1.028    -1.458    -0.035
6    -2.396    -1.159     0.000
6    -2.755     0.188     0.017
6    -1.829     1.203     0.009
O=c1[nH]ccc2c1ccn2C
8     2.534     1.270    -0.031
6     1.645     0.409    -0.008
7     2.009    -0.948    -0.017
6     1.096    -2.013     0.035
6    -0.234    -1.764     0.025
6    -0.666    -0.420    -0.004
6     0.237     0.650     0.015
6    -0.548     1.823     0.060
6    -1.881     1.463     0.011
7    -1.936     0.064    -0.042
6    -3.111    -0.809    -0.024
O=c1[nH]ccc2c1cccn2
8    -1.848    -1.875     0.032
6    -1.384    -0.734    -0.001
7    -2.224     0.359    -0.032
6    -1.752     1.666    -0.004
6    -0.441     1.944     0.021
6     0.509     0.880     0.005
6     0.046    -0.444    -0.015
6     0.953    -1.512    -0.019
6     2.293    -1.216    -0.005
6     2.677     0.140     0.002
7     1.848     1.162     0.008
O=c1[nH]ccc2c1cccc2
8    -1.733     1.950    -0.010
6    -1.334     0.787     0.003
7    -2.250    -0.277    -0.003
6    -1.855    -1.627     0.006
6    -0.540    -1.951    -0.004
6     0.478    -0.940    -0.001
6     0.085     0.413     0.013
6     1.052     1.429     0.013
6     2.397     1.103    -0.005
6     2.795    -0.239    -0.006
6     1.855    -1.249    -0.003
O=c1[nH]c(=O)n2n1CC=CC2
8     2.602    -0.382     0.243
6     1.413    -0.501     0.003
7     0.584    -1.551     0.348
6    -0.732    -1.286    -0.005
8    -1.710    -1.946     0.257
7    -0.708    -0.133    -0.750
7     0.645     0.383    -0.740
6     0.667     1.851    -0.459
6    -0.086     2.021     0.835
6    -1.329     1.591     0.797
6    -1.730     0.942    -0.506
O=c1[nH]c(=O)c2c([nH]1)nc[nH]2
8     2.920     0.972     0.054
6     1.774     0.563    -0.008
7     1.499    -0.814    -0.011
6     0.233    -1.399    -0.014
8     0.113    -2.629    -0.005
6    -0.798    -0.439    -0.008
6    -0.573     0.896    -0.039
7     0.692     1.413    -0.044
7    -1.729     1.611    -0.005
6    -2.675     0.686     0.034
7    -2.177    -0.581     0.034
O=[S@H]1=Nc2c(CC1)cccc2
8     2.716     0.191    -0.977
16     1.935     0.357     0.228
7     0.657     1.194     0.230
6    -0.600     0.567     0.086
6    -0.809    -0.821    -0.065
6     0.385    -1.772    -0.100
6     1.498    -1.252     0.831
6    -2.119    -1.279    -0.208
6    -3.210    -0.412    -0.197
6    -2.991     0.943    -0.027
6    -1.705     1.426     0.105
O=[P@]12C[N@]3C[N@@](C2)C[N@@](C1)C3
8    -2.734    -0.033    -0.047
15    -1.245    -0.002     0.019
6    -0.401    -0.190    -1.581
7     1.074    -0.170    -1.417
6     1.486     1.092    -0.820
7     1.032     1.311     0.558
6    -0.451     1.538     0.618
6     1.454     0.165     1.375
7     1.060    -1.138     0.855
6    -0.419    -1.305     0.963
6     1.494    -1.256    -0.535
O=[N+]1C(C)(C)CCCC1(C)C
8     0.068     1.926    -0.062
7     0.024     0.663    -0.190
6    -1.320     0.027     0.004
6    -2.289     0.760    -0.890
6    -1.747     0.188     1.454
6    -1.273    -1.421    -0.435
6    -0.054    -2.155     0.037
6     1.177    -1.458    -0.487
6     1.310    -0.027     0.002
6     2.356     0.712    -0.834
6     1.721     0.036     1.454
O=S1(=O)NCc2c1cccc2
8    -1.973     0.858    -1.108
16    -1.362     0.210     0.011
8    -1.848     0.597     1.303
7    -1.355    -1.407    -0.180
6    -0.081    -2.082    -0.038
6     0.952    -0.947     0.004
6     0.381     0.311    -0.038
6     1.131     1.471    -0.050
6     2.501     1.347    -0.018
6     3.092     0.105     0.025
6     2.329    -1.064     0.037
O=S1(=O)N=Cc2c1cccc2
8     1.900    -0.676     1.242
16     1.344    -0.245     0.006
8     1.901    -0.745    -1.206
7     1.401     1.436    -0.055
6     0.211     1.905    -0.033
6    -0.915     0.926     0.025
6    -0.407    -0.371     0.017
6    -1.219    -1.478    -0.013
6    -2.587    -1.261    -0.016
6    -3.099     0.024    -0.001
6    -2.270     1.129     0.020
O=S1(=O)C=Cc2c1cccc2
8     1.964     0.684     1.220
16     1.383     0.213    -0.003
8     1.905     0.711    -1.235
6     1.374    -1.572    -0.037
6     0.108    -2.027     0.003
6    -0.916    -0.942     0.031
6    -0.372     0.331     0.034
6    -1.145     1.474     0.024
6    -2.512     1.322    -0.006
6    -3.086     0.068    -0.019
6    -2.295    -1.080    -0.001
O=C1[C@@H]2C[N@@]3C[C@H]1C[N@](C2)C3
8    -2.621    -0.039    -0.002
6    -1.407    -0.047     0.001
6    -0.572     0.076     1.254
6     0.288     1.370     1.099
7     1.133     1.246    -0.098
6     0.276     1.179    -1.278
6    -0.576    -0.141    -1.243
6     0.422    -1.310    -1.167
7     1.202    -1.217     0.095
6     0.370    -1.149     1.324
6     1.967     0.039     0.016
O=C1[C@@H](C)Nc2c1cccc2
8     1.797     1.783    -0.148
6     1.191     0.727    -0.186
6     1.887    -0.641    -0.359
6     2.850    -0.810     0.810
7     0.718    -1.594    -0.250
6    -0.493    -0.876    -0.123
6    -0.239     0.493    -0.053
6    -1.263     1.408     0.123
6    -2.556     0.945     0.202
6    -2.806    -0.418     0.112
6    -1.802    -1.345    -0.037
O=C1Oc2c(C1)cc(cc2)Cl
8    -4.030    -0.395     0.002
6    -2.835    -0.317     0.026
8    -2.222     0.906    -0.020
6    -0.848     0.707    -0.019
6    -0.501    -0.637    -0.035
6    -1.789    -1.447     0.038
6     0.835    -0.985    -0.033
6     1.775     0.043    -0.009
6     1.409     1.371     0.023
6     0.074     1.729     0.013
17     3.459    -0.388     0.007
O=C1O[C@H]2C([C@]1(C)CC2)(C)C
8     2.411     0.347     0.133
6     1.267    -0.000     0.111
8     0.845    -1.112     0.810
6    -0.600    -1.190     0.589
6    -1.023     0.296     0.497
6     0.060     0.565    -0.594
6     0.235     1.966    -1.120
6    -0.276    -0.509    -1.681
6    -0.753    -1.727    -0.850
6    -0.799     1.063     1.795
6    -2.450     0.555    -0.004
O=C1O[C@@H]2C([C@@]1(C)CC2)(C)C
8     2.408     0.334    -0.140
6     1.256    -0.011    -0.127
8     0.824    -1.106    -0.812
6    -0.628    -1.191    -0.588
6    -1.022     0.301    -0.473
6     0.076     0.556     0.602
6     0.254     1.957     1.118
6    -0.243    -0.526     1.668
6    -0.768    -1.712     0.840
6    -0.791     1.069    -1.789
6    -2.440     0.583     0.019
O=C1O[C@@H]([C@]2(N1CCO2)C)C
8    -2.503     0.869     0.043
6    -1.463     0.286    -0.072
8    -1.353    -1.050     0.117
6    -0.059    -1.538    -0.281
6     0.785    -0.254    -0.430
7    -0.222     0.809    -0.465
6     0.358     2.045     0.139
6     1.627     1.465     0.834
8     1.519     0.032     0.762
6     1.717    -0.242    -1.634
6     0.407    -2.508     0.759
O=C1O[BH-]2[N+](C1)(C)CC(=O)O2
8    -3.101    -0.628    -0.517
6    -1.987    -0.282    -0.190
8    -1.123    -1.071     0.444
5    -0.013    -0.312     1.060
7    -0.016     1.016     0.082
6    -1.416     1.093    -0.410
6     0.415     2.293     0.728
6     0.967     0.610    -0.978
6     1.904    -0.350    -0.290
8     3.016    -0.630    -0.649
8     1.319    -0.875     0.790
O=C1OC[C@H]2[C@@H]1OC(O2)(C)C
8     2.127     1.532    -0.028
6     1.556     0.489     0.106
8     1.877    -0.594    -0.629
6     1.150    -1.772    -0.184
6     0.006    -1.257     0.694
6     0.389     0.180     1.052
8    -0.752     0.961     0.721
6    -1.555     0.242    -0.221
8    -1.218    -1.143    -0.025
6    -3.005     0.437     0.142
6    -1.251     0.674    -1.639
O=C1OC[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1
8     2.239    -1.250    -0.030
6     1.489    -0.339     0.157
8     1.699     0.886    -0.381
6     0.652     1.850    -0.051
6    -0.382     1.064     0.758
6     0.204    -0.323     0.944
6    -0.925    -1.273     0.354
6    -0.936    -1.005    -1.134
6    -1.444     0.219    -1.316
6    -1.746     0.774     0.039
6    -2.158    -0.483     0.796
O=C1OC[C@@H]2[C@H]1OC(O2)(C)C
8     1.902    -1.663    -0.034
6     1.494    -0.543     0.116
8     1.965     0.504    -0.578
6     1.325     1.744    -0.149
6     0.066     1.319     0.586
6     0.355    -0.110     1.054
8    -0.821    -0.842     0.844
6    -1.571    -0.205    -0.205
8    -1.012     1.129    -0.324
6    -1.374    -0.925    -1.512
6    -3.005    -0.118     0.234
O=C1OCCc2c1cccc2
8    -1.716    -1.879     0.229
6    -1.312    -0.759     0.039
8    -2.212     0.229    -0.116
6    -1.759     1.559    -0.464
6    -0.532     1.938     0.367
6     0.520     0.915     0.142
6     0.127    -0.402    -0.003
6     1.093    -1.406    -0.143
6     2.418    -1.082    -0.161
6     2.815     0.220    -0.053
6     1.863     1.216     0.126
O=C1OC(C)(C)OC(=O)C1C
8    -1.051    -2.365     0.310
6    -0.566    -1.269     0.262
8     0.768    -1.167     0.317
6     1.432     0.001    -0.173
6     1.469    -0.030    -1.663
6     2.775     0.038     0.475
8     0.751     1.194     0.263
6    -0.584     1.266     0.251
8    -1.086     2.350     0.314
6    -1.392    -0.004     0.238
6    -2.311    -0.017    -0.994
O=C1OC(C)(C)OC(=O)C1=C
8    -1.089     2.318     0.446
6    -0.551     1.271     0.152
8     0.795     1.181     0.272
6     1.461    -0.021    -0.172
6     1.513    -0.086    -1.663
6     2.813    -0.024     0.478
8     0.753    -1.160     0.372
6    -0.588    -1.233     0.201
8    -1.148    -2.276     0.434
6    -1.256     0.021    -0.219
6    -2.473    -0.011    -0.808
O=C1OC(=O)c2c1cccc2
8    -1.540    -2.248    -0.025
6    -1.085    -1.153    -0.001
8    -1.907    -0.027     0.025
6    -1.124     1.123     0.001
8    -1.613     2.214     0.009
6     0.294     0.699    -0.021
6     0.318    -0.678    -0.003
6     1.501    -1.388     0.023
6     2.713    -0.681     0.024
6     2.657     0.727    -0.008
6     1.464     1.433    -0.027
O=C1OC(=O)[C@@H]2[C@H]1CC=CC2
8     2.012    -1.649    -0.212
6     1.257    -0.783     0.071
8     1.447     0.482    -0.436
6     0.509     1.366     0.070
8     0.558     2.511    -0.229
6    -0.463     0.630     0.960
6     0.021    -0.824     0.936
6    -1.033    -1.821     0.367
6    -1.643    -1.206    -0.859
6    -2.071     0.034    -0.827
6    -1.928     0.814     0.450
O=C1OC(=C)c2c1cccc2
8    -1.716     2.094     0.022
6    -1.178     1.017     0.002
8    -1.927    -0.149    -0.050
6    -1.085    -1.252     0.001
6    -1.597    -2.498     0.045
6     0.301    -0.760    -0.015
6     0.234     0.631     0.000
6     1.360     1.440     0.012
6     2.596     0.808     0.003
6     2.678    -0.586    -0.006
6     1.544    -1.391    -0.004
O=C1Nc2c([C@H]1O)cccc2
8     2.951     0.615    -0.054
6     1.758     0.503     0.143
7     0.797     1.473     0.021
6    -0.494     0.846     0.024
6    -0.373    -0.516     0.271
6     1.072    -0.856     0.458
8     1.478    -1.795    -0.514
6    -1.482    -1.340     0.255
6    -2.725    -0.783     0.013
6    -2.852     0.580    -0.219
6    -1.732     1.420    -0.212
O=C1Nc2c([C@H]1C)cccc2
8    -2.994     0.598    -0.143
6    -1.786     0.405    -0.118
7    -0.842     1.342     0.105
6     0.450     0.778     0.052
6     0.346    -0.584    -0.194
6    -1.104    -0.944    -0.342
6    -1.607    -1.962     0.682
6     1.486    -1.347    -0.277
6     2.719    -0.729    -0.105
6     2.803     0.617     0.142
6     1.663     1.406     0.229
O=C1Nc2c([C@@H]1O)cccc2
8    -2.951     0.698     0.067
6    -1.751     0.502     0.121
7    -0.769     1.408    -0.082
6     0.498     0.822    -0.010
6     0.371    -0.541     0.266
6    -1.087    -0.869     0.423
8    -1.475    -1.812    -0.553
6     1.478    -1.351     0.275
6     2.704    -0.747     0.046
6     2.849     0.609    -0.171
6     1.731     1.417    -0.208
O=C1Nc2c([C@@H]1C)cccc2
8    -3.010     0.573     0.255
6    -1.803     0.393     0.134
7    -0.864     1.314    -0.147
6     0.433     0.767    -0.093
6     0.352    -0.587     0.221
6    -1.098    -0.973     0.297
6    -1.528    -1.920    -0.824
6     1.505    -1.335     0.355
6     2.729    -0.694     0.184
6     2.792     0.648    -0.145
6     1.636     1.405    -0.298
O=C1Nc2c(C1)cc(cc2)F
8     3.693     0.272     0.086
6     2.478     0.167    -0.005
7     1.764    -0.979    -0.054
6     0.378    -0.735    -0.029
6     0.133     0.635    -0.028
6     1.464     1.357    -0.053
6    -1.168     1.112    -0.019
6    -2.180     0.161     0.015
6    -1.947    -1.197     0.029
6    -0.642    -1.665    -0.003
9    -3.472     0.597     0.026
O=C1Nc2c(C1)cc(cc2)Cl
8    -4.106    -0.431    -0.027
6    -2.892    -0.267     0.020
7    -2.260     0.928     0.011
6    -0.869     0.780    -0.020
6    -0.538    -0.577    -0.040
6    -1.818    -1.398     0.074
6     0.790    -0.973    -0.041
6     1.752     0.024    -0.018
6     1.427     1.376     0.025
6     0.094     1.765     0.005
17     3.441    -0.419     0.006
O=C1Nc2c(C1)cc(cc2)C
8    -3.512    -0.244     0.129
6    -2.310    -0.172     0.018
7    -1.609     1.003    -0.045
6    -0.211     0.754    -0.034
6     0.011    -0.654    -0.048
6    -1.339    -1.365    -0.149
6     1.296    -1.140     0.011
6     2.377    -0.233     0.026
6     2.118     1.100     0.007
6     0.823     1.648    -0.025
6     3.789    -0.784     0.075
O=C1Nc2c(C1)cc(cc2)Br
8    -4.830    -0.682     0.136
6    -3.690    -0.374     0.018
7    -3.136     0.933     0.008
6    -1.712     0.858    -0.038
6    -1.309    -0.469    -0.078
6    -2.518    -1.376    -0.125
6     0.020    -0.803    -0.080
6     0.942     0.218    -0.033
6     0.569     1.533    -0.020
6    -0.766     1.881    -0.018
35     2.789    -0.247     0.028
O=C1N[C@H](c2c1cccc2)O
8    -1.655     2.220    -0.127
6    -1.203     1.088     0.039
7    -1.936    -0.052     0.257
6    -1.099    -1.266     0.393
6     0.294    -0.696     0.225
6     0.227     0.683     0.040
6     1.371     1.461    -0.148
6     2.605     0.795    -0.174
6     2.673    -0.597     0.001
6     1.517    -1.361     0.212
8    -1.443    -2.255    -0.539
O=C1N[C@@]2(C)CC[C@@H]1C(=O)N2
8     1.565    -2.070    -0.477
6     0.742    -1.206    -0.163
7    -0.538    -1.184    -0.568
6    -1.332    -0.010    -0.182
6    -2.678    -0.020    -0.864
6    -1.406    -0.013     1.351
6     0.035     0.003     1.894
6     1.068     0.010     0.723
6     0.721     1.212    -0.164
8     1.536     2.089    -0.481
7    -0.560     1.183    -0.562
O=C1N[C@@H](c2c1cccc2)O
8     1.712     2.131    -0.167
6     1.213     1.041     0.061
7     1.912    -0.081     0.390
6     1.070    -1.299     0.422
6    -0.314    -0.692     0.225
6    -0.215     0.665     0.024
6    -1.341     1.455    -0.186
6    -2.574     0.827    -0.174
6    -2.668    -0.540     0.020
6    -1.538    -1.321     0.241
8     1.394    -2.163    -0.652
O=C1N[C@@H](c2c1cccc2)C
8    -1.895    -1.984    -0.128
6    -1.338    -0.918     0.032
7    -1.964     0.330     0.273
6    -0.986     1.454     0.377
6     0.322     0.725     0.214
6     0.111    -0.632     0.020
6     1.171    -1.516    -0.161
6     2.452    -1.000    -0.151
6     2.665     0.372     0.018
6     1.604     1.252     0.204
6    -1.185     2.520    -0.699
O=C1NNC(=O)C21CCCC2
8    -1.010    -2.257     0.120
6    -1.011    -1.029     0.068
7    -2.137    -0.291    -0.020
7    -1.817     1.091    -0.162
6    -0.477     1.260    -0.001
8     0.071     2.350     0.082
6     0.173    -0.100     0.038
6     1.043    -0.358    -1.233
6     2.444    -0.434    -0.773
6     2.526    -0.144     0.628
6     1.163    -0.253     1.216
O=C1NCc2c1cccc2N
8    -2.909     0.663     0.006
6    -1.869     0.017     0.005
7    -1.793    -1.346     0.015
6    -0.419    -1.840    -0.046
6     0.370    -0.568    -0.008
6    -0.479     0.514     0.005
6    -0.011     1.810     0.003
6     1.364     1.981    -0.014
6     2.219     0.908    -0.008
6     1.752    -0.395     0.013
7     2.605    -1.492     0.022
O=C1NCc2c(O1)cccc2
8    -3.113     0.679     0.013
6    -2.003     0.181     0.019
7    -1.776    -1.142     0.157
6    -0.505    -1.790    -0.124
6     0.625    -0.822    -0.062
6     0.368     0.533    -0.036
8    -0.938     1.016    -0.084
6     1.372     1.476     0.014
6     2.688     1.038     0.045
6     2.970    -0.303     0.056
6     1.952    -1.240    -0.003
O=C1NCc2c(N1)cccc2
8    -3.185    -0.689    -0.082
6    -2.045    -0.216    -0.034
7    -1.779     1.119    -0.245
6    -0.535     1.734     0.229
6     0.624     0.796     0.077
6     0.364    -0.573     0.092
7    -0.964    -0.999     0.224
6     1.404    -1.491    -0.015
6     2.709    -1.037    -0.108
6     2.984     0.328    -0.101
6     1.937     1.237    -0.008
O=C1NCc2c(C1)cccc2
8     3.167     0.691    -0.428
6     2.083     0.220    -0.036
7     1.832    -1.098    -0.071
6     0.553    -1.697     0.354
6    -0.603    -0.754     0.120
6    -0.373     0.603     0.243
6     1.001     1.133     0.500
6    -1.465     1.485     0.098
6    -2.734     1.005    -0.167
6    -2.933    -0.373    -0.302
6    -1.884    -1.262    -0.158
O=C1NCSc2c1cccc2
8     0.980    -2.552     0.301
6     0.963    -1.351     0.072
7     2.130    -0.629    -0.048
6     2.137     0.686    -0.673
16     0.984     1.801     0.196
6    -0.437     0.779     0.054
6    -0.327    -0.613    -0.060
6    -1.492    -1.369    -0.189
6    -2.730    -0.772    -0.171
6    -2.831     0.596    -0.002
6    -1.699     1.369     0.100
O=C1NCNc2c1cccc2
8     1.713     1.982     0.075
6     1.336     0.800     0.014
7     2.198    -0.219     0.060
6     1.867    -1.608    -0.277
7     0.506    -1.864     0.153
6    -0.461    -0.907     0.035
6    -0.099     0.441    -0.053
6    -1.083     1.422    -0.085
6    -2.403     1.101    -0.046
6    -2.769    -0.236    -0.005
6    -1.822    -1.225     0.068
O=C1NCCn2c1ccc2Br
8     3.879     0.808     0.211
6     2.878     0.105     0.063
7     2.937    -1.259     0.048
6     1.830    -2.084    -0.402
6     0.503    -1.612     0.183
7     0.425    -0.165    -0.022
6     1.531     0.665    -0.054
6     1.084     1.979    -0.141
6    -0.328     1.941    -0.162
6    -0.691     0.614    -0.069
35    -2.389    -0.154     0.041
O=C1NCCc2c1cccc2
8    -1.734     1.951     0.162
6    -1.362     0.766     0.055
7    -2.231    -0.254    -0.059
6    -1.829    -1.622    -0.455
6    -0.578    -1.988     0.313
6     0.492    -0.931     0.135
6     0.095     0.412     0.020
6     1.038     1.413    -0.125
6     2.398     1.094    -0.162
6     2.796    -0.217    -0.037
6     1.861    -1.231     0.108
O=C1NCC2(C1)CCCCC2
8     3.248    -0.426     0.487
6     2.171    -0.013     0.106
7     1.716     0.046    -1.181
6     0.336     0.533    -1.232
6    -0.203     0.315     0.188
6     1.079     0.583     0.978
6    -1.335     1.268     0.547
6    -2.635     0.937    -0.169
6    -3.081    -0.479     0.170
6    -2.010    -1.480    -0.240
6    -0.650    -1.149     0.382
O=C1NC(=O)c2c1nccc2
8    -1.334     2.393    -0.020
6    -1.021     1.229    -0.004
7    -1.914     0.151    -0.019
6    -1.258    -1.097     0.009
8    -1.813    -2.165     0.013
6     0.196    -0.771     0.015
6     0.336     0.605     0.024
7     1.478     1.285     0.038
6     2.574     0.506     0.001
6     2.545    -0.885    -0.038
6     1.329    -1.566    -0.018
O=C1NC(=O)c2c1cccc2
8     1.586     2.277     0.064
6     1.137     1.167    -0.003
7     1.937    -0.015    -0.062
6     1.121    -1.171    -0.017
8     1.541    -2.298     0.022
6    -0.268    -0.687    -0.007
6    -0.266     0.701    -0.025
6    -1.443     1.422    -0.037
6    -2.628     0.706    -0.014
6    -2.630    -0.687     0.025
6    -1.447    -1.406     0.035
O=C1NC(=O)[C@@H]2[C@H]1CCCC2
8    -0.045    -2.518     0.414
6    -0.338    -1.404     0.051
7    -1.541    -0.756     0.383
6    -1.584     0.559    -0.102
8    -2.574     1.258    -0.054
6    -0.206     0.903    -0.596
6     0.428    -0.477    -0.868
6     1.952    -0.578    -0.750
6     2.514     0.217     0.414
6     2.019     1.654     0.392
6     0.502     1.686     0.533
O=C1NC(=O)[C@@H]2[C@H]1CC=CC2
8    -2.736     0.304    -0.125
6    -1.582     0.009     0.061
7    -0.982    -1.111    -0.498
6     0.262    -1.371     0.026
8     0.945    -2.323    -0.283
6     0.604    -0.273     1.026
6    -0.541     0.749     0.858
6    -0.064     2.037     0.079
6     0.920     1.641    -0.993
6     1.930     0.857    -0.671
6     2.002     0.335     0.738
O=C1NC(=O)[C@@H]2C[C@H]1CCC2
8    -2.255    -1.364    -0.286
6    -1.238    -0.792     0.030
7     0.007    -1.391    -0.245
6     1.246    -0.789     0.031
8     2.267    -1.352    -0.289
6     1.223     0.560     0.698
6    -0.013     0.718     1.578
6    -1.227     0.554     0.690
6    -1.265     1.647    -0.384
6    -0.002     1.674    -1.226
6     1.253     1.668    -0.367
O=C1NC(=O)N[C@@]21CC=CC2
8    -0.039     2.369     0.006
6    -0.414     1.221    -0.001
7    -1.705     0.777     0.076
6    -1.778    -0.617    -0.016
8    -2.812    -1.261    -0.000
7    -0.522    -1.086    -0.141
6     0.475    -0.014    -0.053
6     1.345    -0.123     1.223
6     2.576    -0.827     0.721
6     2.681    -0.740    -0.608
6     1.510    -0.016    -1.199
O=C1NC(=O)NC21CCCC2
8    -0.312    -2.203     0.061
6     0.268    -1.132     0.047
7     1.609    -0.926     0.024
6     1.927     0.443     0.002
8     3.050     0.895    -0.088
7     0.750     1.121     0.089
6    -0.408     0.244     0.026
6    -1.282     0.437    -1.238
6    -2.737     0.280    -0.775
6    -2.741     0.872     0.630
6    -1.426     0.371     1.210
O=C1NC(=O)CC21CCCC2
8     0.103    -2.358    -0.007
6     0.395    -1.189    -0.008
7     1.696    -0.720     0.053
6     1.848     0.657     0.002
8     2.909     1.224    -0.009
6     0.474     1.213    -0.072
6    -0.500     0.022    -0.029
6    -1.494     0.007    -1.191
6    -2.665     0.785    -0.721
6    -2.638     0.809     0.782
6    -1.411     0.047     1.197
O=C1NC(=O)C2=C1CCCC2
8    -1.537     2.293     0.055
6    -1.144     1.158     0.017
7    -1.966     0.014    -0.026
6    -1.169    -1.139    -0.025
8    -1.586    -2.264    -0.004
6     0.237    -0.667    -0.037
6     0.251     0.658    -0.005
6     1.480     1.500     0.024
6     2.688     0.644    -0.244
6     2.661    -0.682     0.270
6     1.448    -1.526    -0.037
O=C1NC(=N)c2c1cccc2
8    -1.606    -2.240     0.024
6    -1.156    -1.110    -0.008
7    -1.923     0.045    -0.057
6    -1.143     1.208     0.006
7    -1.721     2.343     0.015
6     0.270     0.746     0.026
6     0.251    -0.650     0.020
6     1.415    -1.402    -0.008
6     2.625    -0.714    -0.010
6     2.652     0.682    -0.007
6     1.475     1.438    -0.001
O=C1NC(=C)c2c1cccc2
8     1.753     2.132     0.057
6     1.240     1.030    -0.017
7     1.904    -0.180    -0.094
6     1.085    -1.316    -0.003
6     1.648    -2.519     0.087
6    -0.287    -0.767    -0.022
6    -0.192     0.625    -0.023
6    -1.318     1.426    -0.006
6    -2.547     0.818     0.035
6    -2.650    -0.558     0.002
6    -1.534    -1.371    -0.021
O=C1N(C)Cc2c1cccc2
8    -1.760    -1.755     0.015
6    -1.152    -0.676     0.009
7    -1.716     0.552     0.040
6    -3.161     0.759    -0.091
6    -0.781     1.638     0.049
6     0.529     0.898     0.008
6     0.277    -0.436     0.007
6     1.331    -1.384     0.001
6     2.608    -0.910    -0.021
6     2.871     0.432    -0.023
6     1.825     1.375    -0.005
O=C1Cc2c(N1C)cccc2
8    -3.006     0.551    -0.006
6    -1.787     0.463     0.003
6    -0.795     1.630     0.026
6     0.526     0.905    -0.008
6     0.309    -0.462    -0.010
7    -1.079    -0.705    -0.013
6    -1.678    -2.026     0.013
6     1.337    -1.391    -0.004
6     2.630    -0.880     0.012
6     2.884     0.470     0.005
6     1.836     1.379    -0.014
O=C1Cc2c(N1)cc(cc2)Br
8    -4.776    -0.841    -0.000
6    -3.636    -0.407    -0.009
6    -3.226     1.095    -0.032
6    -1.705     1.005    -0.011
6    -1.345    -0.350     0.014
7    -2.494    -1.158     0.000
6    -0.036    -0.774     0.037
6     0.935     0.230     0.038
6     0.621     1.587     0.020
6    -0.724     1.976     0.008
35     2.764    -0.284    -0.010
O=C1Cc2c(N1)c(Cl)ccc2
8     3.322     1.162    -0.076
6     2.290     0.525    -0.022
6     2.202    -1.032     0.109
6     0.704    -1.266     0.056
6     0.082    -0.024     0.027
7     1.024     1.003    -0.003
6    -1.299     0.080    -0.007
17    -2.054     1.642     0.023
6    -2.055    -1.093    -0.069
6    -1.433    -2.321    -0.066
6    -0.047    -2.432     0.009
O=C1Cc2c(N1)c(Br)ccc2
8     3.201    -2.145    -0.117
6     2.497    -1.141    -0.013
6     3.028     0.317     0.121
6     1.718     1.092     0.059
6     0.663     0.190     0.061
7     1.157    -1.123     0.050
6    -0.644     0.631     0.023
35    -2.045    -0.639     0.001
6    -0.900     1.993    -0.044
6     0.156     2.892    -0.085
6     1.474     2.444    -0.031
O=C1C[C@@H]2N1CC([S@@]2=O)(C)C
8    -2.683    -0.731     0.899
6    -1.978    -0.357     0.000
6    -1.917     0.853    -0.926
6    -0.471     0.375    -1.208
7    -0.803    -0.873    -0.493
6     0.239    -1.442     0.352
6     1.512    -0.622     0.070
16     0.840     1.099    -0.161
8     0.143     1.413     1.126
6     2.474    -0.597     1.243
6     2.220    -1.033    -1.223
O=C1C[C@@H]2C([C@@]1(C)CC2)(C)C
8    -2.466     0.178     0.185
6    -1.302    -0.149     0.213
6    -0.715    -1.327     1.008
6     0.750    -1.249     0.529
6     1.006     0.288     0.448
6    -0.171     0.571    -0.510
6    -0.469     1.999    -0.938
6     0.137    -0.427    -1.688
6     0.792    -1.630    -0.960
6     2.390     0.666    -0.137
6     0.866     1.022     1.790
O=C1C[C@@H](c2c1cccc2)O
8    -1.693    -2.159    -0.200
6    -1.229    -1.071     0.075
6    -2.049     0.136     0.541
6    -1.093     1.366     0.410
6     0.275     0.696     0.284
6     0.172    -0.662     0.045
6     1.297    -1.453    -0.202
6     2.525    -0.836    -0.207
6     2.638     0.526     0.033
6     1.521     1.308     0.294
8    -1.352     2.152    -0.756
O=C1C[C@@H](c2c1cccc2)C
8    -1.880    -2.014    -0.126
6    -1.363    -0.928     0.057
6    -2.105     0.392     0.306
6    -1.003     1.481     0.368
6     0.288     0.723     0.208
6     0.077    -0.630     0.010
6     1.135    -1.507    -0.184
6     2.417    -0.999    -0.155
6     2.631     0.365     0.051
6     1.583     1.236     0.218
6    -1.156     2.551    -0.711
O=C1CSc2c(N1)cccc2
8     3.093     1.088    -0.130
6     1.983     0.633     0.100
6     1.798    -0.704     0.752
16     0.648    -1.707    -0.187
6    -0.694    -0.589    -0.069
6    -0.467     0.790    -0.061
7     0.847     1.320    -0.226
6    -1.560     1.634     0.052
6    -2.846     1.121     0.089
6    -3.061    -0.235     0.062
6    -1.993    -1.082     0.011
O=C1CSC2(N1)CCCCC2
8    -3.300    -0.882    -0.019
6    -2.205    -0.362    -0.021
6    -1.930     1.071    -0.358
16    -0.234     1.428     0.112
6     0.252    -0.341     0.105
7    -1.050    -1.002     0.279
6     0.928    -0.733    -1.203
6     2.297    -0.091    -1.354
6     3.193    -0.403    -0.177
6     2.539     0.021     1.121
6     1.169    -0.630     1.288
O=C1COc2c(N1)cccc2
8     3.213    -0.603     0.046
6     2.046    -0.252    -0.017
6     1.709     1.182    -0.287
8     0.433     1.610     0.137
6    -0.577     0.708     0.034
6    -0.327    -0.661     0.008
7     1.005    -1.118     0.086
6    -1.402    -1.527    -0.056
6    -2.679    -1.014    -0.051
6    -2.934     0.333    -0.005
6    -1.866     1.195     0.030
O=C1CO[B-]2(O1)OCC(=O)O2
8     3.214    -0.909     0.447
6     2.212    -0.316     0.127
6     2.044     0.573    -1.106
8     0.704     1.036    -1.019
5     0.008     0.340     0.043
8     1.070    -0.374     0.795
8    -0.804     1.187     0.888
6    -2.182     0.924     0.671
6    -2.178    -0.389    -0.107
8    -3.151    -1.082    -0.346
8    -0.962    -0.682    -0.484
O=C1CNc2c(N1)cccc2
8    -3.197     0.629     0.033
6    -2.061     0.226     0.071
6    -1.726    -1.182     0.412
7    -0.515    -1.636    -0.290
6     0.601    -0.768    -0.142
6     0.331     0.596    -0.095
7    -0.995     1.030    -0.189
6     1.376     1.500     0.013
6     2.668     1.037     0.106
6     2.926    -0.314     0.130
6     1.903    -1.227     0.020
O=C1CNP2(O1)NCC(=O)O2
8     3.694    -0.425     0.149
6     2.541    -0.018     0.067
6     2.070     1.331     0.546
7     0.643     1.290     0.310
15     0.001     0.002    -0.451
8     1.573    -0.753    -0.444
7    -0.632    -1.295     0.311
6    -2.069    -1.330     0.541
6    -2.548     0.017     0.070
8    -3.698     0.424     0.151
8    -1.577     0.754    -0.446
O=C1CNC(=O)[C@H]2N1CCC2
8    -2.562     0.785    -0.410
6    -1.413     0.694     0.034
6    -0.610     1.851     0.654
7     0.727     1.863     0.040
6     1.431     0.713    -0.045
8     2.533     0.603    -0.565
6     0.679    -0.462     0.564
7    -0.711    -0.442     0.071
6    -1.159    -1.760    -0.398
6    -0.091    -2.696     0.175
6     1.183    -1.846     0.183
O=C1CN=Cc2c(N1)scc2
8     2.924     1.411    -0.155
6     1.939     0.702     0.076
6     2.036    -0.611     0.809
7     1.715    -1.767    -0.044
6     0.492    -1.940    -0.375
6    -0.623    -1.018    -0.128
6    -0.463     0.348    -0.108
7     0.699     1.084    -0.314
16    -1.965     1.176     0.084
6    -2.846    -0.328     0.120
6    -1.998    -1.378     0.004
O=C1CCc2c1cccc2Br
8    -4.070    -0.345     0.030
6    -2.884    -0.585     0.020
6    -2.256    -1.954     0.100
6    -0.740    -1.775    -0.141
6    -0.576    -0.262    -0.085
6    -1.791     0.400    -0.030
6    -1.897     1.787     0.008
6    -0.728     2.522     0.017
6     0.506     1.895    -0.019
6     0.583     0.502    -0.042
35     2.286    -0.311     0.020
O=C1CCc2c(O1)cccc2
8    -3.143     0.602     0.067
6    -2.029     0.183    -0.091
6    -1.698    -1.218    -0.558
6    -0.549    -1.796     0.287
6     0.608    -0.834     0.156
6     0.333     0.523     0.075
8    -0.985     0.997     0.202
6     1.316     1.475    -0.091
6     2.629     1.053    -0.154
6     2.943    -0.287    -0.063
6     1.943    -1.228     0.082
O=C1CCc2c(N1)cccc2
8     3.225     0.646     0.067
6     2.075     0.218    -0.053
6     1.793    -1.217    -0.478
6     0.564    -1.760     0.267
6    -0.603    -0.812     0.125
6    -0.344     0.560     0.067
7     0.995     1.008     0.141
6    -1.371     1.483    -0.060
6    -2.682     1.037    -0.117
6    -2.965    -0.314    -0.059
6    -1.923    -1.231     0.054
O=C1CC[C@]2([C@H](C1)CCC2)C
8     3.043    -0.658     0.336
6     1.983    -0.223    -0.058
6     1.661     1.248    -0.059
6     0.292     1.574     0.561
6    -0.797     0.683    -0.018
6    -0.399    -0.790     0.174
6     0.876    -1.147    -0.565
6    -1.679    -1.574    -0.119
6    -2.805    -0.613     0.326
6    -2.102     0.673     0.785
6    -1.084     1.044    -1.476
O=C1CC[C@@H]2[C@@H](C1)CCCC2
8    -3.195     0.669    -0.417
6    -2.172     0.253     0.083
6    -1.985    -1.255     0.367
6    -0.608    -1.676    -0.202
6     0.540    -0.798     0.267
6     0.308     0.651    -0.163
6    -1.023     1.152     0.420
6     1.486     1.538     0.234
6     2.799     1.001    -0.332
6     3.034    -0.425     0.134
6     1.877    -1.331    -0.254
O=C1CC[C@@H]2C(=C1)CCCC2
8    -3.262    -0.697     0.265
6    -2.132    -0.238     0.061
6    -1.932     1.195    -0.350
6    -0.608     1.730     0.093
6     0.562     0.865    -0.356
6     0.284    -0.621    -0.184
6    -0.944    -1.121     0.099
6     1.488    -1.497    -0.443
6     2.733    -1.061     0.312
6     3.049     0.404     0.042
6     1.846     1.273     0.372
O=C1CCOc2c1cccc2
8    -1.749    -2.008     0.145
6    -1.391    -0.859    -0.044
6    -2.356     0.309    -0.338
6    -1.807     1.564     0.330
8    -0.438     1.896    -0.059
6     0.446     0.836    -0.019
6     0.063    -0.464    -0.058
6     1.033    -1.484    -0.019
6     2.381    -1.153    -0.016
6     2.743     0.209     0.027
6     1.803     1.191     0.022
O=C1CCNc2c1cccc2
8    -1.727     1.966    -0.123
6    -1.346     0.823     0.028
6    -2.282    -0.267     0.393
6    -1.908    -1.541    -0.248
7    -0.523    -1.904    -0.031
6     0.434    -0.924    -0.009
6     0.065     0.434    -0.025
6     1.048     1.420    -0.016
6     2.370     1.106     0.015
6     2.737    -0.226     0.037
6     1.794    -1.225     0.026
O=C1CCCc2c1cccc2
8     1.704     1.970     0.107
6     1.360     0.812    -0.065
6     2.329    -0.291    -0.421
6     1.968    -1.542     0.389
6     0.591    -2.037    -0.038
6    -0.446    -0.944    -0.015
6    -0.073     0.412     0.019
6    -1.046     1.410     0.047
6    -2.385     1.079     0.018
6    -2.761    -0.264    -0.031
6    -1.805    -1.259    -0.045
O=C1CCC2(CC1)OCCO2
8    -3.412    -0.137    -0.131
6    -2.218    -0.110     0.090
6    -1.327    -1.322    -0.100
6    -0.074    -0.922    -0.877
6     0.659     0.228    -0.214
6    -0.225     1.439    -0.081
6    -1.536     1.113     0.623
8     1.115    -0.162     1.076
6     2.428    -0.648     0.915
6     2.906    -0.117    -0.349
8     1.835     0.553    -0.949
O=C1CC=Cc2c1cccc2
8     1.699     1.944    -0.287
6     1.336     0.823     0.001
6     2.336    -0.238     0.474
6     1.916    -1.620    -0.006
6     0.630    -1.946    -0.206
6    -0.422    -0.926    -0.078
6    -0.083     0.426     0.015
6    -1.068     1.393     0.109
6    -2.394     1.037     0.122
6    -2.744    -0.283     0.027
6    -1.772    -1.255    -0.077
O=C1CC(C)(C)CC(=O)C1=N
8    -1.283    -2.275    -0.119
6    -0.625    -1.260    -0.176
6     0.857    -1.297    -0.422
6     1.648    -0.092     0.062
6     3.099    -0.193    -0.404
6     1.619     0.003     1.578
6     1.004     1.161    -0.548
6    -0.448     1.308    -0.206
8    -0.955     2.425    -0.102
6    -1.245     0.088    -0.003
7    -2.510     0.069     0.353
O=C1CC(C)(C)CC(=O)C1=C
8    -0.931    -2.417    -0.021
6    -0.459    -1.312     0.189
6     0.951    -1.144     0.559
6     1.610     0.095    -0.036
6     3.047     0.212     0.465
6     1.612    -0.004    -1.555
6     0.813     1.302     0.422
6    -0.651     1.246     0.121
8    -1.307     2.266     0.001
6    -1.312    -0.088     0.038
6    -2.628    -0.107    -0.177
O=C1CC(=O)c2c1cccc2
8     1.547     2.339     0.095
6     1.188     1.177    -0.010
6     2.110    -0.027    -0.148
6     1.150    -1.211    -0.022
8     1.465    -2.377     0.094
6    -0.233    -0.690    -0.034
6    -0.212     0.699    -0.042
6    -1.391     1.429    -0.021
6    -2.585     0.731     0.018
6    -2.600    -0.664     0.020
6    -1.439    -1.393    -0.014
O=C1C=C[C@]2(C=C1)CC=CC2
8    -3.409     0.243    -0.135
6    -2.198     0.097     0.017
6    -1.597    -1.254     0.041
6    -0.271    -1.365     0.065
6     0.686    -0.222     0.052
6    -0.002     1.096     0.121
6    -1.311     1.295     0.121
6     1.599    -0.259    -1.252
6     2.894     0.301    -0.738
6     2.980     0.295     0.562
6     1.762    -0.307     1.191
O=C1C=C[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1
8     2.392    -1.349     0.037
6     1.676    -0.383    -0.123
6     2.015     1.038     0.183
6     0.937     1.818    -0.058
6    -0.247     1.046    -0.606
6     0.251    -0.429    -0.655
6    -0.716    -1.160     0.299
6    -2.081    -1.244    -0.409
6    -2.583     0.228    -0.388
6    -1.450     0.972     0.347
6    -0.990    -0.091     1.361
O=C1C=C[C@@H]2[C@H]1[C@H]1CC[C@@H]2C1
8     2.391     1.350     0.055
6     1.674     0.379    -0.124
6     2.019    -1.036     0.179
6     0.943    -1.821    -0.064
6    -0.244    -1.046    -0.609
6     0.254     0.422    -0.675
6    -0.725     1.178     0.254
6    -2.107     1.221    -0.437
6    -2.597    -0.263    -0.344
6    -1.433    -0.968     0.388
6    -0.968     0.136     1.360
O=C1C=CC2(O1)CCCCC2
8    -2.760    -1.244    -0.145
6    -1.933    -0.372    -0.073
6    -2.115     1.063     0.176
6    -0.881     1.599     0.220
6     0.177     0.557     0.041
8    -0.594    -0.651    -0.213
6     0.976     0.362     1.322
6     2.015    -0.752     1.194
6     2.947    -0.472     0.023
6     2.175    -0.276    -1.275
6     1.108     0.816    -1.149
O=C1C=C(c2c1cccc2)[O-]
8     1.505     2.377     0.005
6     1.183     1.183     0.003
6     2.022     0.014    -0.006
6     1.204    -1.180    -0.001
6    -0.216    -0.695     0.012
6    -0.225     0.689     0.001
6    -1.404     1.403    -0.010
6    -2.599     0.688    -0.007
6    -2.593    -0.696     0.001
6    -1.394    -1.412     0.010
8     1.513    -2.372    -0.007
O=C1C=C(Cl)C(=O)C(=C1Cl)Cl
8     1.029     2.796     0.030
6     0.405     1.749     0.008
6    -1.104     1.694     0.036
6    -1.684     0.430     0.052
17    -3.415     0.287     0.001
6    -0.981    -0.815    -0.024
8    -1.515    -1.923    -0.124
6     0.515    -0.718     0.016
6     1.146     0.458    -0.012
17     2.861     0.584    -0.052
17     1.351    -2.213     0.067
O=C1C=C(C)C(=O)C(=C1C)C
8    -2.363     1.444    -0.015
6    -1.272     0.885    -0.025
6    -0.046     1.719    -0.039
6     1.160     1.107     0.017
6     2.476     1.783     0.101
6     1.233    -0.393    -0.024
8     2.313    -0.933    -0.087
6     0.013    -1.206     0.023
6    -1.191    -0.581     0.010
6    -2.504    -1.305     0.020
6     0.198    -2.688     0.052
O=C1C(=O)Nc2c1cccc2
8     1.645     1.893    -0.149
6     1.053     0.847    -0.020
6     1.758    -0.538     0.031
8     2.941    -0.763     0.128
7     0.747    -1.467    -0.051
6    -0.529    -0.843    -0.044
6    -0.376     0.551     0.036
6    -1.484     1.378     0.119
6    -2.740     0.801     0.092
6    -2.882    -0.568    -0.027
6    -1.781    -1.422    -0.099
O=C1C(=C)Sc2c1cccc2
8    -1.376    -2.197    -0.047
6    -0.971    -1.045    -0.011
6    -1.856     0.165     0.026
6    -3.195    -0.036     0.055
16    -0.895     1.644    -0.009
6     0.605     0.740    -0.029
6     0.440    -0.642    -0.009
6     1.548    -1.486     0.032
6     2.811    -0.923     0.032
6     2.968     0.461     0.009
6     1.873     1.303    -0.020
O=C1C(=C)Oc2c1cccc2
8     1.768    -1.860    -0.004
6     1.156    -0.801     0.000
6     1.751     0.563     0.011
6     3.046     0.865    -0.026
8     0.732     1.508     0.028
6    -0.466     0.795     0.004
6    -0.288    -0.562    -0.001
6    -1.381    -1.430     0.006
6    -2.636    -0.865     0.010
6    -2.794     0.523    -0.016
6    -1.718     1.380    -0.020
O=C1C(=C)Nc2c1cccc2
8    -1.773     1.825     0.040
6    -1.160     0.762    -0.014
6    -1.780    -0.611    -0.034
6    -3.108    -0.875     0.045
7    -0.744    -1.518    -0.055
6     0.475    -0.855    -0.001
6     0.270     0.532    -0.021
6     1.343     1.410    -0.043
6     2.626     0.881    -0.011
6     2.810    -0.508     0.045
6     1.754    -1.396     0.044
O=C1C(=C)Cc2c1cccc2
8     1.714    -1.830    -0.011
6     1.185    -0.729     0.040
6     1.865     0.599     0.024
6     3.168     0.833    -0.118
6     0.802     1.678     0.062
6    -0.495     0.911     0.046
6    -0.267    -0.461     0.060
6    -1.314    -1.374     0.021
6    -2.599    -0.892    -0.046
6    -2.830     0.476    -0.066
6    -1.796     1.397    -0.008
O1COCC2(C1)COCOC2
8    -1.744     1.111     0.740
6    -2.731     0.213     0.278
8    -2.268    -0.494    -0.842
6    -1.130    -1.291    -0.509
6    -0.001    -0.423     0.002
6    -0.566     0.422     1.143
6     0.540     0.487    -1.105
8     1.728     1.159    -0.683
6     2.722     0.232    -0.305
8     2.302    -0.531     0.802
6     1.142    -1.298     0.476
O1CC[N+]23[SiH-]1(OCC3)OCC2
8    -0.805    -1.441    -0.933
6    -1.288    -1.876     0.332
6    -0.343    -1.372     1.408
7    -0.008     0.006     1.028
14     0.010    -0.002    -1.131
8    -0.843     1.405    -0.945
6    -0.993     2.046     0.312
6    -1.037     0.990     1.389
8     1.657     0.012    -0.930
6     2.274    -0.170     0.342
6     1.362     0.413     1.402
O1BOCC2(C1)COBOC2
8    -1.687    -1.106     0.862
5    -2.571    -0.571    -0.039
8    -2.356     0.635    -0.639
6    -1.142     1.378    -0.404
6     0.023     0.461     0.016
6    -0.490    -0.399     1.219
6     0.446    -0.403    -1.166
8     1.632    -1.162    -0.833
5     2.551    -0.581    -0.010
8     2.405     0.622     0.564
6     1.187     1.349     0.441
O1BOBO[B-]21OBOBO2
8     0.859    -0.768     0.951
5     2.194    -0.723     0.930
8     2.851     0.061    -0.032
5     2.094     0.761    -0.967
8     0.793     0.679    -0.993
5    -0.000    -0.051     0.009
8    -0.863    -1.005    -0.682
5    -2.204    -0.936    -0.708
8    -2.852     0.065    -0.022
5    -2.101     0.986     0.739
8    -0.777     0.944     0.777
Nc1ncnc2c1cccc2
7     1.758     2.037     0.008
6     1.299     0.850     0.007
7     2.175    -0.204     0.006
6     1.891    -1.464    -0.015
7     0.603    -1.842     0.003
6    -0.408    -0.940    -0.005
6    -0.093     0.599    -0.009
6    -1.085     1.550    -0.012
6    -2.392     1.117    -0.003
6    -2.753    -0.348     0.008
6    -1.750    -1.353     0.009
Nc1nc2occc2c([nH+]1)N
7     2.882     1.215     0.015
6     1.679     0.638     0.034
7     0.601     1.398    -0.004
6    -0.593     0.813    -0.034
8    -1.752     1.429    -0.027
6    -2.764     0.404     0.008
6    -2.136    -0.820     0.037
6    -0.761    -0.582     0.030
6     0.431    -1.375     0.010
7     1.617    -0.718    -0.028
7     0.454    -2.736    -0.024
Nc1nc2[nH]ccc2c([nH+]1)N
7     2.970     1.049     0.000
6     1.766     0.483     0.001
7     0.730     1.298    -0.002
6    -0.537     0.842    -0.013
7    -1.670     1.555    -0.015
6    -2.678     0.682     0.019
6    -2.198    -0.572    -0.014
6    -0.814    -0.506     0.033
6     0.267    -1.335     0.011
7     1.557    -0.862     0.003
7     0.010    -2.692    -0.017
Nc1nc(N)c2c(n1)[nH]cn2
7    -3.012     0.911     0.006
6    -1.716     0.488     0.055
7    -1.551    -0.860    -0.004
6    -0.288    -1.321     0.053
7    -0.090    -2.637    -0.057
6     0.775    -0.431    -0.004
6     0.464     0.900    -0.034
7    -0.768     1.450    -0.038
7     1.671     1.561    -0.020
6     2.628     0.589     0.022
7     2.152    -0.617     0.034
Nc1nc(Cl)c2c(n1)[nH]cn2
7    -0.729     3.206     0.031
6    -0.570     1.881    -0.003
7     0.729     1.436     0.007
6     0.918     0.134     0.010
17     2.549    -0.434    -0.012
6    -0.130    -0.774     0.006
6    -1.405    -0.195    -0.019
7    -1.688     1.104    -0.032
7    -2.287    -1.286    -0.015
6    -1.467    -2.437     0.015
7    -0.202    -2.168     0.033
Nc1cnnc2c1cccc2
7     1.714    -2.195     0.003
6     1.327    -0.867    -0.009
6     2.249     0.195     0.007
7     1.825     1.468     0.013
7     0.580     1.803    -0.007
6    -0.389     0.880    -0.010
6    -0.056    -0.497    -0.008
6    -1.071    -1.474    -0.009
6    -2.382    -1.059     0.014
6    -2.729     0.287     0.009
6    -1.753     1.281    -0.005
Nc1cccc2c1cccc2
7    -1.906    -2.066     0.010
6    -1.406    -0.766     0.016
6    -2.303     0.289    -0.008
6    -1.887     1.619    -0.015
6    -0.564     1.921     0.002
6     0.408     0.891     0.003
6     0.006    -0.486     0.001
6     1.055    -1.467    -0.021
6     2.388    -1.082    -0.012
6     2.747     0.265     0.013
6     1.778     1.225     0.009
Nc1ccc2c(n1)cccc2
7    -3.301    -0.673    -0.040
6    -2.036    -0.188     0.006
6    -1.829     1.221    -0.006
6    -0.575     1.686     0.018
6     0.549     0.820     0.013
6     0.244    -0.566     0.020
7    -1.035    -1.054     0.032
6     1.306    -1.481     0.007
6     2.603    -1.037    -0.018
6     2.903     0.327    -0.020
6     1.890     1.232    -0.012
Nc1ccc2c(c1)cncn2
7    -3.487     0.680    -0.013
6    -2.162     0.228     0.020
6    -1.905    -1.162     0.002
6    -0.628    -1.632     0.000
6     0.466    -0.747    -0.009
6     0.226     0.638    -0.003
6    -1.104     1.110     0.022
6     1.386     1.478    -0.042
7     2.615     0.977     0.021
6     2.703    -0.374     0.019
7     1.746    -1.261    -0.016
Nc1ccc2c(c1)cccc2
7     3.433    -0.640     0.008
6     2.119    -0.226     0.019
6     1.860     1.171    -0.023
6     0.593     1.652    -0.019
6    -0.514     0.768    -0.001
6    -0.278    -0.638    -0.008
6     1.064    -1.137     0.018
6    -1.408    -1.500    -0.028
6    -2.686    -0.994    -0.009
6    -2.907     0.397     0.023
6    -1.847     1.254     0.020
Nc1ccc2c([nH+]1)cccc2
7     3.301     0.696    -0.014
6     2.081     0.195    -0.010
6     1.854    -1.215     0.005
6     0.592    -1.682     0.013
6    -0.535    -0.808     0.009
6    -0.277     0.580     0.006
7     1.027     1.046     0.004
6    -1.350     1.479     0.018
6    -2.653     1.020    -0.004
6    -2.895    -0.347    -0.018
6    -1.865    -1.253    -0.009
Nc1cc(=O)n(c(=O)n1C)C
7    -2.342     1.681     0.011
6    -1.223     1.018    -0.003
6     0.040     1.693    -0.007
6     1.283     0.935     0.015
8     2.396     1.434    -0.004
7     1.131    -0.456    -0.014
6    -0.068    -1.118    -0.016
8    -0.134    -2.331    -0.002
7    -1.230    -0.341    -0.019
6    -2.529    -1.054     0.019
6     2.331    -1.310     0.025
Nc1[nH]c(=O)c2c(n1)[nH]cn2
7    -3.020    -0.953     0.000
6    -1.732    -0.569     0.000
7    -1.504     0.780     0.000
6    -0.250     1.376    -0.000
8    -0.155     2.608     0.000
6     0.789     0.410     0.000
6     0.471    -0.932    -0.000
7    -0.772    -1.490    -0.000
7     1.669    -1.598    -0.000
6     2.638    -0.637     0.000
7     2.163     0.584     0.000
Nc1[nH]c(=O)c2c(n1)[nH]cc2
7     2.911     1.183     0.108
6     1.675     0.665    -0.009
7     1.564    -0.695    -0.008
6     0.359    -1.390    -0.022
8     0.372    -2.622    -0.022
6    -0.808    -0.553    -0.027
6    -0.576     0.874    -0.072
7     0.628     1.475    -0.070
7    -1.783     1.506    -0.030
6    -2.770     0.558     0.063
6    -2.247    -0.707     0.097
Nc1[nH]c(=O)c2c(n1)[nH]c[nH+]2
7     2.974     1.026    -0.024
6     1.697     0.622     0.002
7     1.511    -0.725    -0.007
6     0.289    -1.383     0.012
8     0.255    -2.616    -0.020
6    -0.755    -0.453     0.047
6    -0.490     0.891     0.030
7     0.719     1.500     0.024
7    -1.716     1.538    -0.026
6    -2.659     0.600    -0.041
7    -2.134    -0.588     0.014
Nc1[nH+]ccc2c1cccc2
7     1.785    -2.032     0.025
6     1.322    -0.769     0.005
7     2.270     0.206    -0.025
6     1.913     1.522    -0.008
6     0.564     1.908    -0.004
6    -0.408     0.899     0.002
6    -0.058    -0.471     0.022
6    -1.066    -1.448    -0.015
6    -2.411    -1.057    -0.039
6    -2.811     0.292     0.013
6    -1.773     1.252     0.025
N=c1occc2c1cccc2
7    -1.675    -2.042     0.066
6    -1.292    -0.838    -0.004
8    -2.231     0.171    -0.034
6    -1.883     1.508    -0.017
6    -0.610     1.879     0.008
6     0.452     0.906     0.015
6     0.117    -0.446    -0.016
6     1.119    -1.406    -0.041
6     2.442    -1.029    -0.034
6     2.777     0.312     0.017
6     1.802     1.267     0.041
N=c1ccc2c(o1)cccc2
7    -3.262     0.670    -0.041
6    -2.054     0.194    -0.001
6    -1.841    -1.237     0.018
6    -0.587    -1.711     0.019
6     0.548    -0.832     0.003
6     0.313     0.539     0.008
8    -0.989     1.024     0.021
6     1.331     1.472     0.020
6     2.628     1.016    -0.003
6     2.905    -0.338    -0.027
6     1.880    -1.248    -0.017
N=c1[nH]ncc2c1cccc2
7     1.588     2.160    -0.011
6     1.276     0.892    -0.004
7     2.200    -0.117     0.011
7     1.945    -1.452     0.002
6     0.703    -1.803    -0.003
6    -0.405    -0.883    -0.002
6    -0.123     0.485     0.004
6    -1.171     1.394     0.007
6    -2.475     0.951     0.007
6    -2.751    -0.404    -0.003
6    -1.739    -1.320    -0.008
N=c1[nH]cnc2c1cccc2
7     1.704    -2.097    -0.032
6     1.350    -0.878     0.002
7     2.251     0.207     0.069
6     1.812     1.519     0.005
7     0.562     1.858    -0.046
6    -0.391     0.868    -0.022
6    -0.068    -0.499    -0.007
6    -1.082    -1.454    -0.011
6    -2.405    -1.060     0.014
6    -2.736     0.294     0.030
6    -1.747     1.246     0.002
N=C1OCCc2c1cccc2
7    -1.640     2.039    -0.128
6    -1.318     0.803    -0.044
8    -2.269    -0.162    -0.001
6    -1.848    -1.464     0.444
6    -0.613    -1.927    -0.268
6     0.476    -0.901    -0.143
6     0.100     0.436    -0.032
6     1.105     1.404     0.090
6     2.427     1.034     0.134
6     2.790    -0.294     0.056
6     1.814    -1.254    -0.086
N=C1OC(=C)c2c1cccc2
7     1.543     2.304    -0.002
6     1.122     1.115     0.000
8     1.941     0.001     0.020
6     1.185    -1.170     0.002
6     1.922    -2.302    -0.042
6    -0.232    -0.762     0.013
6    -0.256     0.630     0.006
6    -1.441     1.348    -0.013
6    -2.624     0.645    -0.027
6    -2.617    -0.738     0.005
6    -1.444    -1.453     0.031
N=C1NC(=N)c2c1cccc2
7    -1.504     2.413    -0.035
6    -1.182     1.165     0.005
7    -1.969     0.023     0.028
6    -1.217    -1.144     0.023
7    -1.583    -2.370    -0.041
6     0.190    -0.701     0.020
6     0.205     0.686     0.017
6     1.403     1.393     0.009
6     2.572     0.665    -0.012
6     2.563    -0.718    -0.016
6     1.362    -1.424     0.009
N=C1N=C(c2c1cccc2)N
7    -1.561     2.363     0.020
6    -1.186     1.136    -0.011
7    -1.991     0.003    -0.017
6    -1.202    -1.099    -0.005
6     0.220    -0.702    -0.010
6     0.230     0.691    -0.007
6     1.417     1.401    -0.002
6     2.601     0.667     0.007
6     2.591    -0.718     0.004
6     1.397    -1.431    -0.003
7    -1.652    -2.320     0.020
N=C1C[C@@H]2C([C@@]1(C)CC2)(C)C
7    -2.536    -0.148    -0.214
6    -1.319     0.224    -0.214
6    -0.656     1.350    -0.971
6     0.796     1.154    -0.593
6     0.924    -0.378    -0.460
6    -0.238    -0.491     0.563
6    -0.603    -1.841     1.110
6     0.194     0.518     1.640
6     0.929     1.623     0.840
6     2.280    -0.840     0.083
6     0.651    -1.148    -1.749
N=C1CCCc2c1cccc2
7     1.578    -2.150     0.028
6     1.358    -0.879     0.056
6     2.441     0.173     0.092
6     1.966     1.506    -0.453
6     0.712     1.960     0.252
6    -0.368     0.911     0.126
6    -0.046    -0.450     0.061
6    -1.090    -1.395    -0.043
6    -2.400    -0.995    -0.103
6    -2.710     0.365    -0.076
6    -1.702     1.311     0.054
N=C1C(=O)Nc2c1cccc2
7    -1.630     2.010     0.101
6    -1.078     0.848    -0.040
6    -1.766    -0.492    -0.021
8    -2.981    -0.703     0.031
7    -0.774    -1.419    -0.044
6     0.493    -0.815    -0.039
6     0.351     0.576    -0.081
6     1.479     1.383    -0.078
6     2.730     0.778     0.002
6     2.841    -0.601     0.089
6     1.724    -1.429     0.058
N1C[C@H]2[C@@H](C1)[N@]1[C@@H](C2)CSC1
7     2.890    -0.614     0.375
6     2.869     0.622    -0.438
6     1.382     0.848    -0.654
6     0.736    -0.554    -0.526
6     1.887    -1.506    -0.232
7    -0.181    -0.463     0.619
6    -0.562     0.941     0.771
6     0.719     1.678     0.463
6    -1.699     1.234    -0.207
16    -2.670    -0.271    -0.328
6    -1.363    -1.284     0.541
N1C[C@@H]2[C@H](C1)[N@@]1[C@H](C2)CSC1
7     2.947     0.847     0.046
6     2.689    -0.581     0.303
6     1.501    -0.867    -0.610
6     0.703     0.437    -0.538
6     1.714     1.555    -0.356
7    -0.095     0.210     0.678
6    -0.601    -1.173     0.582
6     0.542    -1.951    -0.073
6    -1.927    -1.168    -0.206
16    -2.524     0.529    -0.303
6    -1.207     1.103     0.865
N1CCc2c(CC1)cccc2
7    -2.791    -0.027     0.118
6    -2.125     1.246     0.354
6    -0.917     1.472    -0.565
6     0.325     0.677    -0.229
6     0.365    -0.714    -0.249
6    -0.869    -1.566    -0.469
6    -2.029    -1.212     0.496
6     1.583    -1.350    -0.040
6     2.749    -0.641     0.201
6     2.685     0.737     0.294
6     1.487     1.381     0.069
N#Cc1csc2c1CCCC2
7     3.403     1.349     0.044
6     2.479     0.698    -0.020
6     1.301    -0.097    -0.054
6     1.325    -1.467    -0.061
16    -0.280    -2.097     0.030
6    -0.961    -0.508     0.033
6    -0.021     0.459    -0.022
6    -0.355     1.914    -0.094
6    -1.812     2.144     0.273
6    -2.740     1.139    -0.292
6    -2.438    -0.259     0.106
N#Cc1cnn2c1nccc2
7     3.474     0.958    -0.009
6     2.461     0.394     0.007
6     1.226    -0.308     0.016
6     1.029    -1.702     0.002
7    -0.273    -1.987    -0.009
7    -0.923    -0.810     0.001
6    -0.038     0.239     0.000
7    -0.471     1.520    -0.004
6    -1.758     1.735    -0.001
6    -2.752     0.633     0.004
6    -2.277    -0.619    -0.002
N#Cc1cnc(c(c1)C#N)N
7    -3.861    -0.863     0.245
6    -2.779    -0.539     0.021
6    -1.448    -0.061    -0.178
6    -1.195     1.347    -0.209
7     0.024     1.851    -0.024
6     1.072     1.011     0.051
6     0.918    -0.404    -0.070
6    -0.369    -0.940    -0.131
6     2.075    -1.240    -0.020
7     3.045    -1.850     0.022
7     2.272     1.570     0.218
N#Cc1cccc(c1N)C#N
7     3.355     1.132     0.042
6     2.439     0.456    -0.013
6     1.212    -0.293    -0.050
6     1.190    -1.690    -0.080
6    -0.035    -2.335     0.020
6    -1.239    -1.638     0.064
6    -1.193    -0.241     0.039
6     0.017     0.463     0.009
7     0.052     1.825     0.004
6    -2.420     0.512     0.003
7    -3.381     1.130    -0.040
N#Cc1ccc2c(c1)cc[nH]2
7     3.974    -0.475     0.015
6     2.850    -0.266     0.013
6     1.442     0.034    -0.006
6     1.037     1.383     0.002
6    -0.300     1.703    -0.007
6    -1.225     0.675    -0.015
6    -0.834    -0.698    -0.025
6     0.522    -1.006    -0.026
6    -2.037    -1.488     0.006
6    -3.066    -0.594     0.024
7    -2.592     0.695     0.014
N#Cc1ccc2c(c1)[nH]cn2
7     3.990     0.433     0.007
6     2.875     0.253     0.005
6     1.453    -0.027     0.002
6     1.044    -1.379    -0.011
6    -0.292    -1.710    -0.008
6    -1.219    -0.670     0.006
6    -0.784     0.660    -0.004
6     0.557     1.016    -0.005
7    -1.945     1.428    -0.011
6    -2.989     0.531     0.010
7    -2.599    -0.725     0.009
N#Cc1cc2c([nH]1)cccc2
7    -4.083    -0.011    -0.002
6    -2.943     0.003     0.008
6    -1.519    -0.059     0.018
6    -0.733    -1.171     0.021
6     0.620    -0.731    -0.014
6     0.598     0.672    -0.034
7    -0.728     1.089    -0.022
6     1.781     1.414     0.018
6     2.965     0.721     0.030
6     3.000    -0.683    -0.012
6     1.842    -1.422    -0.007
N#Cc1cc(Cl)ccc1C#N
7     2.436     2.508    -0.042
6     1.659     1.671     0.021
6     0.687     0.603     0.049
6    -0.677     0.897     0.050
6    -1.598    -0.131     0.020
17    -3.275     0.230    -0.025
6    -1.197    -1.481     0.004
6     0.163    -1.775    -0.001
6     1.093    -0.737     0.022
6     2.494    -1.072    -0.005
7     3.605    -1.354    -0.031
N#Cc1c[nH]c2c1cccc2
7    -3.369     1.124    -0.017
6    -2.461     0.443    -0.013
6    -1.251    -0.326     0.001
6    -1.161    -1.691    -0.012
7     0.199    -2.035     0.023
6     0.961    -0.855     0.007
6     0.065     0.222     0.025
6     0.549     1.531     0.038
6     1.892     1.732     0.009
6     2.769     0.655    -0.039
6     2.333    -0.649    -0.024
N#C[C@H]1CNc2c1cccc2
7    -2.845     1.140    -0.990
6    -2.175     0.716    -0.158
6    -1.297     0.122     0.876
6    -1.418    -1.457     0.781
7    -0.428    -1.787    -0.260
6     0.600    -0.854    -0.179
6     0.160     0.308     0.447
6     0.982     1.404     0.615
6     2.302     1.311     0.169
6     2.749     0.150    -0.449
6     1.914    -0.945    -0.646
N#C[C@H]1CCC[C@]([C@@H]1C)(C)O
7     3.417    -0.390    -0.328
6     2.387    -0.092     0.051
6     1.021     0.301     0.491
6     0.770     1.732    -0.022
6    -0.684     2.144     0.104
6    -1.578     1.176    -0.639
6    -1.438    -0.266    -0.174
6     0.046    -0.707    -0.216
6     0.253    -2.141     0.251
6    -2.289    -1.173    -1.051
8    -1.856    -0.390     1.192
N#C[C@@H]1CCC[C@@]([C@H]1C)(C)O
7    -3.436     0.377     0.304
6    -2.387     0.111    -0.034
6    -1.024    -0.274    -0.478
6    -0.792    -1.702     0.042
6     0.654    -2.141    -0.131
6     1.571    -1.200     0.613
6     1.443     0.251     0.172
6    -0.037     0.717     0.230
6    -0.219     2.157    -0.245
6     2.316     1.126     1.064
8     1.863     0.387    -1.190
N#CC(=C1C=COC=C1)C#N
7     2.451     2.219     0.066
6     1.891     1.221     0.009
6     1.185    -0.002    -0.035
6    -0.222    -0.005    -0.027
6    -0.964    -1.208     0.035
6    -2.305    -1.184     0.074
8    -3.009    -0.025     0.009
6    -2.329     1.174    -0.047
6    -0.981     1.194    -0.057
6     1.934    -1.201    -0.020
7     2.522    -2.180    -0.019
N#C/C=C\1/OC(=O)C(=C1Cl)Cl
7     4.028     0.126    -0.077
6     3.093    -0.529    -0.039
6     2.018    -1.486    -0.002
6     0.729    -1.049     0.029
8    -0.291    -1.973     0.031
6    -1.520    -1.302     0.006
8    -2.551    -1.891     0.002
6    -1.197     0.128    -0.005
6     0.136     0.269     0.026
17     0.989     1.728     0.055
17    -2.401     1.311    -0.045
N#C/C=C\1/C=CCC(C1)(C)C
7    -3.547     0.990    -0.069
6    -2.805     0.109     0.009
6    -1.881    -0.973     0.116
6    -0.529    -0.781    -0.054
6     0.393    -1.867     0.076
6     1.737    -1.720    -0.123
6     2.324    -0.365    -0.427
6     1.445     0.813     0.022
6     0.006     0.568    -0.461
6     1.487     0.960     1.552
6     1.960     2.103    -0.628
N#C/C=C/1\C=CCC(C1)(C)C
7    -3.999     0.163    -0.136
6    -2.988    -0.383    -0.039
6    -1.725    -1.031     0.141
6    -0.548    -0.309     0.196
6    -0.545     1.111    -0.004
6     0.599     1.862     0.078
6     1.931     1.203     0.326
6     1.971    -0.287    -0.053
6     0.741    -0.986     0.548
6     1.993    -0.450    -1.581
6     3.233    -0.920     0.547
Ic1cnc2c(c1)cccc2
53    -2.230    -0.113    -0.005
6    -0.158     0.196     0.038
6     0.358     1.519     0.115
7     1.632     1.786     0.014
6     2.513     0.740    -0.036
6     2.086    -0.610    -0.017
6     0.694    -0.878    -0.077
6     3.078    -1.622     0.052
6     4.393    -1.294     0.075
6     4.810     0.024    -0.032
6     3.888     1.032    -0.084
Ic1cccc2c1cccc2
53    -1.862     0.212    -0.010
6     0.103    -0.563     0.054
6     0.105    -1.923     0.035
6     1.289    -2.649     0.001
6     2.473    -1.992    -0.025
6     2.522    -0.575     0.002
6     1.310     0.206     0.051
6     1.474     1.637     0.073
6     2.727     2.174     0.009
6     3.900     1.386    -0.054
6     3.772     0.057    -0.038
Ic1ccc2c(c1)cccn2
53    -2.249    -0.110     0.000
6    -0.180     0.237     0.009
6     0.308     1.563     0.021
6     1.654     1.832     0.003
6     2.574     0.738    -0.021
6     2.075    -0.588    -0.013
6     0.677    -0.799    -0.018
6     3.015    -1.646     0.001
6     4.339    -1.354     0.022
6     4.734    -0.010     0.008
7     3.918     1.021    -0.013
Ic1ccc2c(c1)cc(o2)C
53    -2.336     0.124    -0.004
6    -0.254    -0.194     0.024
6     0.189    -1.520     0.009
6     1.541    -1.806     0.011
6     2.403    -0.723    -0.003
6     1.981     0.607     0.005
6     0.609     0.891     0.032
6     3.215     1.374    -0.003
6     4.244     0.486    -0.005
8     3.779    -0.800    -0.018
6     5.716     0.636    -0.003
Ic1cc(C)c2c(c1)cco2
53    -2.186     0.076    -0.003
6    -0.083    -0.053     0.009
6     0.535    -1.318     0.014
6     1.923    -1.452     0.018
6     2.616    -2.789    -0.037
6     2.626    -0.252     0.026
6     2.047     1.011     0.015
6     0.647     1.129     0.017
6     3.155     1.938    -0.026
6     4.306     1.193    -0.025
8     4.000    -0.158     0.013
Ic1c[nH]c2c1c(N)ncn2
53    -1.905    -0.083     0.002
6     0.014     0.736     0.005
6     0.301     2.048     0.007
7     1.674     2.225    -0.016
6     2.271     0.993     0.006
6     1.258     0.022     0.007
6     1.709    -1.315    -0.004
7     0.869    -2.373    -0.037
7     3.030    -1.561     0.025
6     3.881    -0.518     0.032
7     3.594     0.775    -0.031
Fc1cncc2c1cccc2
9     1.854    -1.869     0.047
6     1.314    -0.637    -0.006
6     2.173     0.420    -0.011
7     1.755     1.714    -0.015
6     0.457     1.914    -0.003
6    -0.516     0.883    -0.001
6    -0.092    -0.477    -0.028
6    -1.125    -1.475    -0.074
6    -2.456    -1.114    -0.008
6    -2.837     0.234     0.045
6    -1.896     1.211     0.028
Fc1cccc2c1nccc2
9    -1.716    -1.868     0.007
6    -1.290    -0.588     0.017
6    -2.259     0.418    -0.004
6    -1.803     1.738    -0.016
6    -0.498     2.035    -0.019
6     0.490     1.013     0.001
6     0.069    -0.354     0.011
7     0.972    -1.419    -0.015
6     2.258    -1.084    -0.019
6     2.738     0.183    -0.012
6     1.875     1.250     0.046
Fc1cccc2c1cccc2
9    -1.835    -1.833    -0.019
6    -1.350    -0.553     0.009
6    -2.233     0.467    -0.016
6    -1.732     1.773    -0.003
6    -0.400     2.010     0.010
6     0.521     0.943     0.017
6     0.044    -0.399     0.027
6     1.004    -1.452     0.037
6     2.333    -1.189    -0.006
6     2.795     0.134    -0.034
6     1.919     1.165    -0.010
Fc1ccc2c(c1)cccc2
9    -3.261    -0.570    -0.004
6    -1.953    -0.146    -0.010
6    -1.754     1.234    -0.003
6    -0.464     1.677     0.015
6     0.632     0.767     0.002
6     0.391    -0.637     0.004
6    -0.979    -1.092     0.013
6     1.511    -1.494    -0.006
6     2.811    -1.025     0.007
6     3.005     0.370    -0.009
6     1.957     1.246    -0.008
Fc1ccc2c(c1)cc(o2)C
9    -3.381     0.537    -0.016
6    -2.072     0.158     0.008
6    -1.810    -1.211    -0.008
6    -0.518    -1.636     0.001
6     0.458    -0.678     0.021
6     0.198     0.699     0.013
6    -1.126     1.130     0.022
6     1.492     1.308    -0.010
6     2.422     0.311    -0.014
8     1.813    -0.909    -0.003
6     3.890     0.281    -0.003
Fc1ccc2c(c1)CCCO2
9     3.311     0.530     0.036
6     2.011     0.119     0.011
6     1.750    -1.222    -0.066
6     0.435    -1.630    -0.091
6    -0.585    -0.696    -0.017
6    -0.318     0.664     0.041
6     1.023     1.076     0.046
6    -1.419     1.677     0.041
6    -2.745     1.040    -0.357
6    -2.896    -0.269     0.383
8    -1.872    -1.199    -0.035
Fc1cc2[nH]cnc2cc1F
9     2.525     1.305    -0.009
6     1.323     0.684     0.004
6     0.144     1.419     0.018
6    -1.058     0.727     0.002
7    -2.381     1.169    -0.007
6    -3.162    -0.018     0.021
7    -2.403    -1.124    -0.018
6    -1.085    -0.706    -0.005
6     0.122    -1.458     0.012
6     1.309    -0.722    -0.032
9     2.525    -1.291     0.016
Fc1cc(F)c(c(c1I)F)I
9    -2.342    -2.509     0.037
6    -1.207    -1.854     0.007
6    -0.006    -2.556    -0.003
6     1.200    -1.867    -0.015
9     2.340    -2.512    -0.036
6     1.208    -0.477    -0.017
6     0.007     0.224    -0.008
6    -1.200    -0.465     0.004
53    -3.004     0.591    -0.002
9     0.014     1.545    -0.027
53     3.002     0.591     0.009
Fc1cc(F)c(c(c1F)[NH3+])F
9     2.366    -1.563    -0.014
6     1.180    -0.941     0.006
6     0.001    -1.672    -0.028
6    -1.178    -0.937    -0.006
9    -2.356    -1.570     0.016
6    -1.186     0.444    -0.000
6    -0.006     1.158    -0.001
6     1.182     0.441     0.020
9     2.356     1.089     0.024
7    -0.003     2.597    -0.032
9    -2.359     1.081     0.004
Fc1cc(F)c(c(c1F)N)F
9     2.366     1.572    -0.014
6     1.179     0.935    -0.001
6     0.000     1.676    -0.009
6    -1.178     0.938    -0.005
9    -2.364     1.575     0.021
6    -1.178    -0.435    -0.011
6    -0.001    -1.183    -0.006
6     1.181    -0.439     0.006
9     2.352    -1.109     0.021
7    -0.004    -2.542    -0.006
9    -2.354    -1.108    -0.007
Fc1cc(F)c(c(c1F)I)F
9    -3.036     2.312    -0.037
6    -2.348     1.156     0.006
6    -3.034    -0.060    -0.006
6    -2.274    -1.216     0.002
9    -2.910    -2.406    -0.051
6    -0.901    -1.178     0.048
6    -0.207     0.020     0.034
6    -0.968     1.182     0.026
9    -0.355     2.384     0.052
53     1.899     0.018    -0.014
9    -0.229    -2.349     0.063
Fc1cc(F)c(c(c1F)F)F
9     2.359    -1.628    -0.001
6     1.169    -1.008    -0.008
6    -0.004    -1.740    -0.004
6    -1.181    -1.001     0.010
9    -2.364    -1.623     0.006
6    -1.187     0.377     0.008
6     0.001     1.061     0.007
6     1.188     0.370    -0.003
9     2.351     1.035    -0.001
9     0.008     2.398     0.008
9    -2.346     1.045    -0.018
Fc1cc(F)c(c(c1F)Br)F
9    -2.456    -2.391     0.036
6    -1.806    -1.207    -0.010
6    -2.557    -0.044    -0.004
6    -1.865     1.163    -0.010
9    -2.538     2.324     0.031
6    -0.484     1.183    -0.010
6     0.254     0.011    -0.011
6    -0.436    -1.183    -0.028
9     0.229    -2.349    -0.043
35     2.136     0.021     0.016
9     0.139     2.374    -0.044
Fc1cc(C)c2c(c1)cco2
9    -3.096    -0.559     0.007
6    -1.761    -0.298    -0.005
6    -1.389     1.043     0.001
6    -0.049     1.388    -0.005
6     0.423     2.819     0.006
6     0.824     0.326    -0.010
6     0.457    -1.016    -0.008
6    -0.901    -1.347    -0.006
6     1.680    -1.760     0.008
6     2.680    -0.848     0.008
8     2.201     0.434    -0.001
Fc1c[nH]c2c1c(N)ncn2
9    -2.406     1.123    -0.002
6    -1.575     0.059    -0.007
6    -1.950    -1.235    -0.011
7    -0.790    -2.010     0.010
6     0.287    -1.170     0.001
6    -0.164     0.155     0.004
6     0.810     1.169    -0.003
7     0.506     2.475     0.017
7     2.117     0.828    -0.016
6     2.406    -0.473    -0.005
7     1.590    -1.534     0.010
Fc1c(F)cc(c(c1F)F)I
9    -4.064     0.157     0.000
6    -2.727     0.161    -0.007
6    -2.022     1.357    -0.002
9    -2.707     2.510    -0.014
6    -0.634     1.384     0.039
6     0.070     0.172     0.030
6    -0.637    -1.020     0.015
6    -2.025    -1.032     0.000
9    -2.689    -2.193    -0.010
9    -0.004    -2.205     0.003
53     2.172     0.162    -0.004
F[C@@H]1C[C@H](F)[C@@H]([C@H]([C@@H]1F)C)F
9    -2.348    -1.387    -0.136
6    -1.192    -0.707    -0.561
6     0.023    -1.428    -0.082
6     1.249    -0.662    -0.572
9     2.413    -1.317    -0.112
6     1.264     0.765    -0.061
6    -0.030     1.519    -0.457
6    -1.277     0.734    -0.090
9    -1.472     0.701     1.300
6    -0.011     1.827    -1.941
9     1.392     0.708     1.328
F[C@@H]1C[C@H](F)[C@@H]([C@@H]([C@@H]1F)C)F
9     1.476    -1.269    -0.796
6     1.278    -0.901     0.558
6     0.002    -1.545     1.074
6    -1.270    -0.913     0.552
9    -1.457    -1.270    -0.804
6    -1.232     0.583     0.684
6    -0.009     1.295     0.066
6     1.223     0.603     0.685
9     2.392     1.150     0.119
6    -0.016     1.278    -1.477
9    -2.396     1.137     0.126
F[B-]1(F)OC=Nc2[n+]1ccs2
9     2.083    -0.820     1.152
5     1.498    -0.332    -0.005
9     2.008    -0.955    -1.114
8     1.770     1.117    -0.092
6     0.870     2.075    -0.055
7    -0.425     1.867     0.027
6    -0.835     0.584     0.046
7    -0.062    -0.516     0.059
6    -0.806    -1.704     0.008
6    -2.138    -1.472    -0.019
16    -2.510     0.209    -0.005
FP1=NP(=NP(=N1)(F)F)(F)F
9    -0.012     2.848     0.563
15    -0.014     1.751    -0.519
7     1.338     0.955    -0.335
15     1.354    -0.560     0.018
7     0.007    -1.328     0.182
15    -1.347    -0.574     0.028
7    -1.353     0.934    -0.309
9    -2.206    -0.831     1.253
9    -2.197    -1.322    -0.994
9     2.225    -1.319    -0.964
9     2.208    -0.795     1.253
FC1(F)C(F)(F)C=CC1(F)F
9     0.001     1.199    -1.286
6    -0.009     0.565    -0.140
9    -0.025     1.554     0.810
6    -1.201    -0.342     0.094
9    -2.179     0.297     0.770
9    -1.783    -0.692    -1.075
6    -0.655    -1.537     0.816
6     0.683    -1.565     0.754
6     1.225    -0.346     0.080
9     1.840    -0.627    -1.076
9     2.118     0.309     0.843
Cn1nnc2n(c1=O)cnc2
6    -3.068    -0.015     0.015
7    -1.619     0.215    -0.005
7    -1.244     1.546    -0.015
7    -0.008     1.860    -0.002
6     0.925     0.853     0.012
7     0.545    -0.480     0.012
6    -0.791    -0.873    -0.002
8    -1.153    -2.016    -0.006
6     1.683    -1.226    -0.005
7     2.744    -0.469    -0.003
6     2.300     0.832     0.003
Cn1ncc2c1c(=O)[nH]cn2
6    -2.322    -1.568    -0.043
7    -1.566    -0.333    -0.008
7    -2.178     0.873     0.010
6    -1.229     1.801     0.041
6     0.046     1.185     0.008
6    -0.217    -0.172    -0.028
6     0.866    -1.131     0.011
8     0.784    -2.344     0.040
7     2.063    -0.470    -0.005
6     2.270     0.897    -0.035
7     1.288     1.740    -0.002
Cn1nc(c2c1cccc2)Cl
6    -0.697    -3.053     0.046
7    -0.262    -1.672    -0.024
7     1.064    -1.370    -0.005
6     1.119    -0.057    -0.012
6    -0.151     0.551    -0.041
6    -1.031    -0.541    -0.041
6    -2.410    -0.360    -0.012
6    -2.878     0.923     0.046
6    -2.009     2.037     0.032
6    -0.654     1.864    -0.036
17     2.634     0.740     0.018
Cn1cnc2c(c1=O)cn[nH]2
6    -3.147    -0.193    -0.009
7    -1.679    -0.361     0.000
6    -1.116    -1.617     0.004
7     0.165    -1.857     0.004
6     0.919    -0.738     0.003
6     0.482     0.572     0.023
6    -0.913     0.830     0.006
8    -1.474     1.921    -0.012
6     1.665     1.333     0.018
7     2.738     0.574    -0.013
7     2.268    -0.711    -0.016
Cn1cnc2c(c1=O)cc[nH]2
6    -3.096    -0.200    -0.145
7    -1.641    -0.379     0.014
6    -1.065    -1.632     0.075
7     0.218    -1.860     0.049
6     0.975    -0.726    -0.012
6     0.522     0.583     0.039
6    -0.881     0.813     0.035
8    -1.457     1.901     0.026
6     1.662     1.441     0.037
6     2.770     0.620    -0.051
7     2.327    -0.703    -0.074
Cn1cc(c2c1cccc2)C
6     1.932    -2.305    -0.019
7     1.343    -1.055    -0.079
6     1.975     0.244    -0.010
6     1.096     1.174     0.239
6    -0.215     0.711     0.006
6    -0.058    -0.684     0.019
6    -1.186    -1.494     0.027
6    -2.428    -0.892     0.002
6    -2.559     0.479    -0.029
6    -1.474     1.295    -0.027
6     1.351     2.702    -0.117
Cn1c(C)cc2c1cccc2
6    -1.789     1.970    -0.000
7    -1.154     0.661     0.013
6    -1.788    -0.557     0.029
6    -3.271    -0.636    -0.038
6    -0.830    -1.560     0.017
6     0.456    -0.926    -0.007
6     0.218     0.460    -0.007
6     1.259     1.391     0.006
6     2.525     0.914    -0.006
6     2.794    -0.453    -0.010
6     1.771    -1.374     0.001
Cn1c(Br)cc2c1cccc2
6     0.344     2.278     0.000
7    -0.161     0.898     0.009
6     0.553    -0.233    -0.002
35     2.387    -0.160    -0.008
6    -0.204    -1.373     0.010
6    -1.569    -0.860     0.057
6    -1.477     0.531     0.047
6    -2.716     1.274     0.023
6    -3.860     0.631    -0.054
6    -3.940    -0.735    -0.040
6    -2.822    -1.493     0.004
Cn1c(=O)[nH]c2c1cccc2
6     1.689     2.064     0.019
7     1.057     0.753    -0.001
6     1.727    -0.438    -0.003
8     2.950    -0.607    -0.037
7     0.778    -1.443     0.028
6    -0.506    -0.866     0.026
6    -0.307     0.514     0.013
6    -1.369     1.391     0.002
6    -2.657     0.877    -0.020
6    -2.866    -0.514    -0.023
6    -1.780    -1.414     0.003
Cn1c(=N)sc2c1cccc2
6     1.394     2.381     0.057
7     0.897     1.014     0.000
6     1.790    -0.044    -0.017
7     3.061     0.146    -0.070
16     0.930    -1.585     0.029
6    -0.616    -0.752     0.010
6    -0.448     0.646     0.003
6    -1.540     1.494     0.003
6    -2.810     0.925    -0.020
6    -2.985    -0.459    -0.026
6    -1.883    -1.313    -0.004
Cn1c(=N)[nH]c2c1cccc2
6    -1.667     2.095    -0.084
7    -1.097     0.758     0.029
6    -1.779    -0.408     0.014
7    -3.040    -0.707     0.086
7    -0.827    -1.436    -0.081
6     0.467    -0.864    -0.036
6     0.280     0.508     0.002
6     1.344     1.383     0.019
6     2.603     0.843     0.033
6     2.796    -0.529     0.027
6     1.744    -1.414    -0.014
Clc1nc[n+]2c(c1)C=CO[BH2-]2
17    -3.259     0.383     0.008
6    -1.582    -0.017     0.016
7    -1.302    -1.325     0.083
6    -0.019    -1.613     0.059
7     0.984    -0.744    -0.049
6     0.698     0.596    -0.075
6    -0.654     0.973    -0.026
6     1.764     1.520    -0.124
6     3.055     1.125     0.085
8     3.363    -0.154     0.238
5     2.500    -1.216    -0.351
Clc1nc(Cl)c2c(n1)[nH]cn2
17     3.175    -0.044     0.020
6     1.454     0.139    -0.011
7     0.778    -1.007     0.001
6    -0.544    -0.910    -0.006
17    -1.434    -2.383    -0.005
6    -1.174     0.312    -0.014
6    -0.320     1.412    -0.033
7     1.011     1.380    -0.043
7    -1.131     2.506    -0.004
6    -2.416     2.018     0.036
7    -2.494     0.717     0.032
Clc1cnc2c(n1)cccc2
17     3.145     0.387     0.011
6     1.471    -0.074    -0.021
6     1.097    -1.453    -0.032
7    -0.173    -1.791     0.010
6    -1.101    -0.792     0.008
6    -0.705     0.567    -0.007
7     0.618     0.902    -0.001
6    -1.675     1.594    -0.003
6    -3.000     1.259    -0.005
6    -3.408    -0.097     0.003
6    -2.482    -1.109     0.014
Clc1ccnc2c1cccc2
17     2.471    -0.956     0.016
6     1.176     0.203    -0.010
6     1.453     1.535    -0.011
6     0.370     2.438    -0.018
7    -0.907     2.092    -0.002
6    -1.184     0.751     0.012
6    -0.182    -0.258    -0.010
6    -0.554    -1.633    -0.036
6    -1.872    -1.991    -0.022
6    -2.886    -0.996     0.014
6    -2.556     0.332     0.036
Clc1cccc2c1nccc2
17    -2.372     0.965    -0.006
6    -1.123    -0.234     0.005
6    -1.456    -1.551     0.001
6    -0.457    -2.525    -0.004
6     0.857    -2.157     0.006
6     1.227    -0.802     0.001
6     0.223     0.190     0.006
7     0.486     1.523     0.018
6     1.746     1.868    -0.002
6     2.824     0.972    -0.009
6     2.593    -0.386    -0.009
Clc1cccc2c1cccc2
17     2.387    -1.043    -0.011
6     1.148     0.181     0.009
6     1.531     1.506     0.006
6     0.538     2.512     0.010
6    -0.780     2.161     0.000
6    -1.192     0.812    -0.004
6    -0.206    -0.215     0.009
6    -0.628    -1.569     0.024
6    -1.952    -1.881     0.017
6    -2.948    -0.872    -0.013
6    -2.558     0.444    -0.024
Clc1ccc2c(n1)nccc2
17     3.080    -0.380     0.001
6     1.508     0.066    -0.013
6     1.218     1.464     0.013
6    -0.099     1.861     0.002
6    -1.113     0.876    -0.001
6    -0.706    -0.462    -0.001
7     0.594    -0.859    -0.003
7    -1.597    -1.476    -0.002
6    -2.867    -1.236     0.008
6    -3.380     0.133     0.009
6    -2.483     1.145    -0.016
Clc1ccc2c(n1)cccc2
17     3.157     0.389    -0.004
6     1.478    -0.100    -0.003
6     1.187    -1.493    -0.019
6    -0.146    -1.836     0.006
6    -1.142    -0.830     0.009
6    -0.719     0.526     0.012
7     0.611     0.869     0.024
6    -1.681     1.561     0.001
6    -3.024     1.244    -0.022
6    -3.454    -0.107    -0.010
6    -2.531    -1.127     0.010
Clc1ccc2c(n1)[nH]nc2C
17    -3.223    -0.151    -0.036
6    -1.528     0.198     0.032
6    -1.041     1.525     0.045
6     0.352     1.679     0.014
6     1.131     0.549     0.004
6     0.504    -0.699     0.023
7    -0.817    -0.901     0.046
7     1.448    -1.651     0.015
7     2.707    -1.047    -0.021
6     2.521     0.244    -0.020
6     3.682     1.145    -0.037
Clc1ccc2c(c1)nccn2
17    -3.248     0.344     0.009
6    -1.553    -0.076    -0.009
6    -1.201    -1.413    -0.011
6     0.128    -1.775    -0.011
6     1.110    -0.775    -0.001
6     0.734     0.580    -0.008
6    -0.622     0.919    -0.001
7     1.675     1.583    -0.015
6     2.900     1.196     0.002
6     3.286    -0.170     0.020
7     2.444    -1.154     0.008
Clc1ccc2c(c1)nccc2
17     3.224     0.365     0.009
6     1.541    -0.046    -0.007
6     1.210    -1.425     0.007
6    -0.087    -1.807    -0.003
6    -1.120    -0.845    -0.015
6    -0.777     0.538    -0.022
6     0.589     0.944    -0.021
7    -1.719     1.520     0.001
6    -2.975     1.152     0.016
6    -3.412    -0.188     0.014
6    -2.482    -1.174     0.003
Clc1ccc2c(c1)cccn2
17    -3.268     0.334    -0.043
6    -1.555    -0.050     0.027
6    -1.198    -1.396     0.023
6     0.127    -1.721     0.035
6     1.123    -0.719     0.025
6     0.745     0.646     0.067
6    -0.653     0.958     0.058
6     1.775     1.620     0.038
6     3.072     1.184    -0.046
6     3.374    -0.206    -0.073
7     2.432    -1.118    -0.024
Clc1ccc2c(c1)cccc2
17     3.243     0.367     0.011
6     1.545    -0.052    -0.018
6     1.231    -1.417    -0.021
6    -0.103    -1.737    -0.009
6    -1.123    -0.777     0.008
6    -0.789     0.603     0.006
6     0.596     0.964    -0.013
6    -1.838     1.557    -0.004
6    -3.137     1.146    -0.011
6    -3.468    -0.219     0.008
6    -2.487    -1.150     0.020
Clc1ccc2c(c1)cc(o2)C
17     3.369     0.382    -0.017
6     1.666    -0.020     0.003
6     1.314    -1.367    -0.003
6    -0.016    -1.734     0.010
6    -0.937    -0.711     0.022
6    -0.603     0.639     0.031
6     0.745     1.006     0.020
6    -1.866     1.333     0.026
6    -2.844     0.400    -0.012
8    -2.310    -0.866    -0.001
6    -4.328     0.479    -0.047
Clc1ccc2c(c1)[nH]c(=O)[nH]2
17     3.403    -0.483    -0.007
6     1.741     0.033     0.005
6     1.459     1.384     0.011
6     0.153     1.828     0.016
6    -0.857     0.887    -0.005
6    -0.546    -0.484    -0.001
6     0.755    -0.935     0.009
7    -1.740    -1.166     0.010
6    -2.788    -0.298    -0.006
8    -3.988    -0.576     0.005
7    -2.249     0.975    -0.022
Clc1ccc2c(c1)[nH+]ccc2
17     3.237     0.384    -0.007
6     1.565    -0.058     0.002
6     1.238    -1.426     0.010
6    -0.066    -1.802     0.011
6    -1.115    -0.841    -0.000
6    -0.757     0.520     0.004
6     0.594     0.916    -0.001
7    -1.732     1.485     0.021
6    -3.025     1.158     0.001
6    -3.453    -0.138    -0.032
6    -2.516    -1.195     0.001
Clc1ccc2c(c1)CCC2=O
17    -3.356     0.079    -0.001
6    -1.614    -0.088    -0.006
6    -1.079    -1.373     0.001
6     0.286    -1.513     0.007
6     1.085    -0.384    -0.002
6     0.532     0.889     0.003
6    -0.841     1.050    -0.002
6     1.607     1.951     0.029
6     2.965     1.180    -0.027
6     2.546    -0.298    -0.016
8     3.317    -1.236     0.012
Clc1cc2O[BH2-]Oc2cc1Cl
17    -2.268     1.589    -0.001
6    -0.783     0.694     0.022
6     0.420     1.429     0.040
6     1.602     0.704     0.036
8     2.887     1.182    -0.008
5     3.708    -0.022    -0.255
8     2.872    -1.189     0.095
6     1.583    -0.702     0.066
6     0.408    -1.423     0.075
6    -0.797    -0.692     0.023
17    -2.285    -1.582    -0.050
Clc1cc(Cl)c(c(c1Cl)Cl)Cl
17     2.684    -2.020    -0.010
6     1.162    -1.097    -0.031
6    -0.004    -1.816    -0.048
6    -1.201    -1.128     0.001
17    -2.664    -2.028     0.034
6    -1.200     0.263    -0.064
6    -0.042     0.981    -0.007
6     1.184     0.307    -0.029
17     2.703     1.096     0.046
17     0.010     2.682    -0.013
17    -2.698     1.113     0.003
Clc1cc(C)c2c(c1)cco2
17     3.131    -0.287     0.020
6     1.396    -0.097    -0.018
6     0.880     1.199    -0.013
6    -0.484     1.426    -0.005
6    -1.089     2.804    -0.019
6    -1.264     0.282     0.003
6    -0.775    -1.021    -0.025
6     0.605    -1.232    -0.035
6    -1.954    -1.858    -0.021
6    -3.045    -1.035     0.029
8    -2.637     0.284     0.033
Clc1c(O)cc(c(c1Cl)Cl)Cl
17    -3.075    -0.158     0.011
6    -1.374    -0.424     0.027
6    -0.924    -1.753    -0.004
8    -1.845    -2.716    -0.100
6     0.462    -1.974     0.035
6     1.347    -0.908     0.044
6     0.884     0.407     0.028
6    -0.489     0.643     0.035
17    -1.089     2.256     0.014
17     1.989     1.720    -0.057
17     3.039    -1.234     0.021
Cl[PH+]1N=P(Cl)(Cl)[N-]P(=N1)(Cl)Cl
17     0.319     3.337     0.107
15     0.088     1.602     1.102
7    -1.320     0.971     0.725
15    -1.418    -0.404    -0.037
17    -2.508    -0.140    -1.686
17    -2.596    -1.633     1.003
7    -0.088    -1.178    -0.407
15     1.331    -0.586    -0.028
7     1.397     0.741     0.819
17     2.400    -1.968     0.921
17     2.388    -0.342    -1.699
ClP1=NP(=NP(=N1)(Cl)Cl)(Cl)Cl
17    -0.391     3.506     0.099
15    -0.077     1.684     0.888
7    -1.378     0.814     0.612
15    -1.297    -0.583    -0.116
7     0.098    -1.054    -0.702
15     1.409    -0.336    -0.178
7     1.298     1.168     0.284
17     2.804    -0.482    -1.570
17     2.194    -1.436     1.313
17    -1.983    -1.992     1.123
17    -2.661    -0.629    -1.560
ClC1=CCOc2c1cccc2
17     2.487     0.960    -0.064
6     1.197    -0.193     0.038
6     1.470    -1.482     0.080
6     0.384    -2.493     0.177
8    -0.916    -2.003    -0.158
6    -1.183    -0.664    -0.032
6    -0.180     0.297     0.048
6    -0.556     1.638     0.096
6    -1.882     2.002     0.070
6    -2.851     1.030    -0.019
6    -2.519    -0.301    -0.059
Cl/C=C/[I+]c1ccc(cc1)C
17     3.366     2.370     0.208
6     2.535     0.948    -0.389
6     1.651     0.416     0.442
53     0.524    -1.274    -0.057
6    -1.314    -0.240    -0.062
6    -1.559     0.655    -1.081
6    -2.722     1.404    -1.028
6    -3.636     1.264     0.014
6    -3.363     0.316     1.010
6    -2.208    -0.438     0.984
6    -4.852     2.138     0.092
Cc1nccc2c1cccc2
6    -1.803     2.215    -0.098
6    -1.332     0.788     0.001
7    -2.288    -0.118     0.027
6    -1.949    -1.448     0.057
6    -0.646    -1.894    -0.023
6     0.403    -0.915    -0.016
6     0.046     0.450     0.021
6     1.069     1.427     0.069
6     2.377     1.058     0.048
6     2.732    -0.285    -0.029
6     1.771    -1.258    -0.062
Cc1n[nH]c2c1N=CCCN2
6     2.640     1.590     0.047
6     1.741     0.400    -0.013
7     2.238    -0.824     0.051
7     1.121    -1.661     0.057
6    -0.045    -0.953    -0.008
6     0.320     0.398    -0.063
7    -0.409     1.576    -0.184
6    -1.673     1.662    -0.047
6    -2.513     0.522     0.514
6    -2.436    -0.744    -0.344
7    -1.264    -1.556     0.002
Cc1n[nH]c2c1CCC(=O)N2
6    -3.137     1.314    -0.091
6    -2.041     0.320    -0.041
7    -2.331    -0.972     0.053
7    -1.123    -1.628     0.097
6    -0.109    -0.719     0.014
6    -0.629     0.517    -0.074
6     0.260     1.719    -0.169
6     1.611     1.327     0.462
6     2.148     0.004     0.028
8     3.352    -0.191    -0.186
7     1.252    -1.023    -0.048
Cc1cnc2c(n1)cccc2
6    -3.460     0.752    -0.065
6    -2.052     0.243    -0.002
6    -1.777    -1.175     0.035
7    -0.569    -1.680     0.038
6     0.465    -0.772     0.001
6     0.217     0.620     0.018
7    -1.069     1.111     0.010
6     1.301     1.529     0.039
6     2.587     1.045     0.010
6     2.834    -0.339    -0.046
6     1.796    -1.239    -0.045
Cc1cnc2c(c1)cccc2
6    -3.561    -0.744    -0.147
6    -2.135    -0.262     0.015
6    -1.830     1.137     0.012
7    -0.590     1.617     0.016
6     0.450     0.716     0.039
6     0.255    -0.673     0.079
6    -1.096    -1.162     0.110
6     1.371    -1.523     0.028
6     2.638    -0.996    -0.081
6     2.828     0.385    -0.067
6     1.767     1.237    -0.006
Cc1ccnc2c1cccn2
6     2.024    -2.201     0.056
6     1.456    -0.800    -0.006
6     2.292     0.287    -0.025
6     1.760     1.581    -0.022
7     0.476     1.854     0.010
6    -0.384     0.786     0.009
6     0.068    -0.564    -0.011
6    -0.944    -1.553    -0.036
6    -2.262    -1.197    -0.028
6    -2.599     0.172     0.023
7    -1.685     1.138     0.024
Cc1ccnc2c1cccc2
6    -1.837     2.292     0.001
6    -1.400     0.859    -0.008
6    -2.306    -0.172    -0.024
6    -1.857    -1.507     0.012
7    -0.595    -1.863     0.027
6     0.344    -0.860    -0.005
6    -0.012     0.508    -0.001
6     1.032     1.468     0.015
6     2.343     1.077     0.015
6     2.679    -0.270    -0.010
6     1.707    -1.223    -0.026
Cc1cccc2c1nccc2
6     1.644     2.340     0.001
6     1.317     0.844    -0.005
6     2.341    -0.094    -0.008
6     2.073    -1.461     0.002
6     0.776    -1.898     0.011
6    -0.311    -0.985    -0.001
6    -0.043     0.390    -0.001
7    -0.990     1.366     0.005
6    -2.270     0.997     0.007
6    -2.661    -0.381    -0.011
6    -1.712    -1.345    -0.002
Cc1cccc2c1cccc2
6     1.669    -2.336     0.000
6     1.368    -0.862     0.014
6     2.351     0.107    -0.019
6     2.007     1.485    -0.029
6     0.715     1.914     0.001
6    -0.331     0.939     0.029
6     0.004    -0.444     0.032
6    -1.052    -1.404     0.008
6    -2.350    -1.018    -0.037
6    -2.680     0.332    -0.016
6    -1.701     1.287     0.017
Cc1ccc2c(n1)scc2N
6     3.758     0.371    -0.085
6     2.327    -0.079     0.006
6     1.948    -1.448     0.069
6     0.594    -1.817     0.049
6    -0.353    -0.775     0.003
6     0.137     0.543     0.005
7     1.426     0.907    -0.006
16    -1.104     1.748     0.017
6    -2.325     0.495     0.001
6    -1.807    -0.791    -0.013
7    -2.566    -1.907    -0.061
Cc1ccc2c(n1)nccc2
6     3.419    -0.780     0.002
6     2.053    -0.189     0.003
6     1.879     1.213     0.000
6     0.633     1.719    -0.009
6    -0.475     0.860    -0.002
6    -0.211    -0.529     0.001
7     1.041    -1.042    -0.004
7    -1.217    -1.452     0.004
6    -2.460    -1.019    -0.009
6    -2.823     0.359     0.001
6    -1.811     1.273     0.010
Cc1ccc2c(n1)cccc2
6    -3.462    -0.748     0.027
6    -2.071    -0.196    -0.003
6    -1.857     1.201    -0.016
6    -0.592     1.695    -0.010
6     0.510     0.816     0.003
6     0.197    -0.557    -0.008
7    -1.072    -1.052    -0.005
6     1.265    -1.491    -0.012
6     2.561    -1.062    -0.003
6     2.849     0.322     0.015
6     1.850     1.246     0.014
Cc1ccc2c(c1)cccn2
6     3.611    -0.694    -0.041
6     2.181    -0.227    -0.005
6     1.886     1.152     0.030
6     0.608     1.618     0.032
6    -0.477     0.726     0.005
6    -0.218    -0.660     0.008
6     1.127    -1.105    -0.002
6    -1.319    -1.536     0.035
6    -2.603    -1.054     0.006
6    -2.744     0.353    -0.031
7    -1.759     1.223    -0.031
Cc1ccc2c(c1)cccc2
6    -3.572    -0.780     0.017
6    -2.166    -0.242    -0.008
6    -1.924     1.154     0.007
6    -0.652     1.676     0.002
6     0.473     0.797    -0.006
6     0.244    -0.606    -0.008
6    -1.088    -1.087    -0.024
6     1.347    -1.492     0.012
6     2.641    -1.027     0.010
6     2.872     0.366    -0.005
6     1.824     1.241     0.003
Cc1ccc2c(c1)cc(o2)C
6    -3.729    -0.711     0.036
6    -2.292    -0.239     0.003
6    -2.005     1.135     0.003
6    -0.706     1.618    -0.009
6     0.297     0.672    -0.016
6     0.060    -0.698    -0.027
6    -1.258    -1.163    -0.014
6     1.377    -1.298    -0.021
6     2.282    -0.291     0.011
8     1.657     0.932    -0.002
6     3.766    -0.267     0.037
Cc1ccc2c(c1)[nH]c(=O)o2
6     3.772     0.781    -0.023
6     2.358     0.270    -0.006
6     2.119    -1.106    -0.017
6     0.836    -1.633     0.002
6    -0.172    -0.747     0.019
6     0.016     0.623     0.025
6     1.289     1.145     0.015
7    -1.248     1.192     0.018
6    -2.195     0.212    -0.010
8    -3.386     0.299    -0.036
8    -1.545    -1.002     0.018
Cc1ccc2c(c1)CNCO2
6    -3.659     0.751     0.010
6    -2.234     0.245     0.009
6    -1.961    -1.113    -0.105
6    -0.681    -1.651    -0.108
6     0.377    -0.740     0.017
6     0.152     0.633     0.089
6    -1.159     1.093     0.092
6     1.307     1.595     0.096
7     2.529     0.961    -0.391
6     2.707    -0.271     0.288
8     1.652    -1.248     0.051
Cc1ccc2c(c1)CCCN2
6     3.639    -0.718     0.030
6     2.214    -0.213     0.003
6     1.927     1.147    -0.001
6     0.635     1.609    -0.024
6    -0.437     0.728    -0.026
6    -0.199    -0.657    -0.004
6     1.129    -1.081     0.000
6    -1.344    -1.646     0.093
6    -2.684    -0.998    -0.262
6    -2.848     0.402     0.320
7    -1.742     1.222    -0.111
Cc1ccc2c(c1)CCC=C2
6    -3.584    -0.751     0.091
6    -2.179    -0.207     0.044
6    -1.920     1.152     0.077
6    -0.629     1.632     0.010
6     0.455     0.763    -0.080
6     0.206    -0.616    -0.111
6    -1.096    -1.072    -0.058
6     1.369    -1.562    -0.286
6     2.659    -1.022     0.390
6     2.889     0.444     0.061
6     1.832     1.240    -0.139
Cc1ccc2c([nH+]1)nccc2
6     3.436     0.831    -0.057
6     2.103     0.169    -0.004
6     1.909    -1.199     0.047
6     0.631    -1.714     0.041
6    -0.479    -0.870     0.012
6    -0.263     0.529     0.017
7     1.026     0.972    -0.016
7    -1.208     1.473     0.030
6    -2.470     1.034     0.045
6    -2.816    -0.351    -0.058
6    -1.840    -1.282    -0.059
Cc1ccc(c2c1CNC2)C
6    -2.886     0.951    -0.058
6    -1.363     0.918     0.013
6    -0.550     2.083     0.059
6     0.858     1.989     0.016
6     1.482     0.727     0.008
6     0.665    -0.403    -0.015
6    -0.716    -0.310     0.006
6    -1.348    -1.671    -0.036
7    -0.182    -2.571     0.070
6     1.104    -1.836    -0.028
6     2.967     0.551    -0.045
Cc1ccc(c2c1CCC2)C
6    -2.987     0.513     0.016
6    -1.490     0.682    -0.006
6    -0.866     1.948     0.011
6     0.538     2.040     0.019
6     1.358     0.903     0.004
6     0.715    -0.334     0.008
6    -0.661    -0.442    -0.017
6    -1.095    -1.892    -0.075
6     0.230    -2.708     0.068
6     1.401    -1.672     0.002
6     2.858     0.962    -0.030
Cc1cc2occc2cc1C
6     2.807    -1.520    -0.017
6     1.536    -0.718     0.017
6     0.309    -1.381     0.016
6    -0.831    -0.598    -0.004
8    -2.129    -1.058    -0.005
6    -2.944     0.079    -0.009
6    -2.189     1.221     0.005
6    -0.811     0.788    -0.008
6     0.433     1.442     0.009
6     1.597     0.693     0.013
6     2.929     1.404    -0.016
Cc1cc2[nH]cnc2cc1C
6     2.887    -1.427    -0.038
6     1.569    -0.703     0.008
6     0.391    -1.434     0.008
6    -0.808    -0.722    -0.000
7    -2.132    -1.132     0.026
6    -2.888     0.018     0.008
7    -2.174     1.118    -0.024
6    -0.847     0.671    -0.022
6     0.338     1.394    -0.009
6     1.544     0.719     0.010
6     2.836     1.501     0.032
Cc1cc2[nH+]c[nH]c2cc1C
6    -2.858     1.473     0.017
6    -1.555     0.710    -0.005
6    -0.368     1.422    -0.024
6     0.818     0.694    -0.010
7     2.152     1.092     0.008
6     2.911     0.001     0.026
7     2.153    -1.092     0.000
6     0.816    -0.694    -0.012
6    -0.368    -1.426    -0.020
6    -1.556    -0.712    -0.003
6    -2.861    -1.469     0.020
Cc1cc(C)c2n(n1)cnc2
6     3.177     1.104     0.038
6     1.797     0.517    -0.005
6     1.600    -0.907    -0.023
6     0.362    -1.466     0.001
6     0.167    -2.959    -0.025
6    -0.756    -0.576     0.038
7    -0.429     0.802    -0.008
7     0.816     1.379    -0.020
6    -1.585     1.505    -0.026
7    -2.637     0.709    -0.007
6    -2.138    -0.589     0.043
Cc1cc(C)c2c(c1)cco2
6     3.415    -0.760     0.003
6     1.947    -0.409    -0.006
6     1.556     0.936    -0.001
6     0.235     1.355    -0.012
6    -0.194     2.796     0.036
6    -0.671     0.315    -0.023
6    -0.347    -1.023    -0.017
6     0.998    -1.399     0.006
6    -1.626    -1.716     0.037
6    -2.602    -0.752     0.007
8    -2.035     0.493    -0.023
Cc1cc(C)c(c(c1C)C)C
6    -2.527     1.726     0.036
6    -1.226     0.959     0.019
6    -0.008     1.641     0.057
6     1.218     0.967     0.002
6     2.512     1.749    -0.061
6     1.220    -0.434    -0.001
6     0.005    -1.135     0.016
6    -1.217    -0.443    -0.026
6    -2.526    -1.197    -0.108
6     0.020    -2.650     0.079
6     2.529    -1.184    -0.015
Cc1cc(C)c(c(c1C)Br)C
6     2.724    -2.547    -0.057
6     1.999    -1.212     0.013
6     2.718     0.003    -0.007
6     2.009     1.223     0.017
6     2.696     2.557    -0.100
6     0.607     1.219     0.057
6    -0.040    -0.011     0.052
6     0.618    -1.232     0.034
6    -0.143    -2.522     0.069
35    -1.962    -0.000    -0.027
6    -0.136     2.524     0.101
Cc1cc(C)[nH]c(=O)c1C#N
6     0.769     2.621    -0.004
6     0.047     1.308     0.006
6    -1.355     1.258    -0.000
6    -2.036     0.076    -0.012
6    -3.529     0.053     0.016
7    -1.343    -1.115    -0.025
6     0.059    -1.172     0.005
8     0.640    -2.258     0.008
6     0.731     0.106     0.012
6     2.165     0.051     0.008
7     3.312     0.007    -0.010
Cc1cc(C)[n+]2c(n1)nc[n-]2
6     3.302    -0.706     0.042
6     1.861    -0.309     0.004
6     1.487     1.037     0.006
6     0.179     1.413    -0.000
6    -0.344     2.799    -0.041
7    -0.714     0.386     0.010
6    -0.317    -0.929    -0.024
7     0.966    -1.297    -0.038
7    -1.404    -1.710    -0.024
6    -2.392    -0.806     0.024
7    -2.086     0.478     0.044
Cc1cc(=O)n2c([nH]1)ncn2
6     3.308     0.889     0.065
6     1.905     0.383    -0.004
6     1.564    -0.952    -0.001
6     0.215    -1.411    -0.015
8    -0.200    -2.579    -0.010
7    -0.720    -0.346    -0.013
6    -0.377     0.992    -0.032
7     0.933     1.342    -0.047
7    -1.449     1.763    -0.016
6    -2.460     0.840     0.048
7    -2.097    -0.450     0.035
Cc1[nH]c2c(c1C)cccc2
6    -3.232    -0.834    -0.023
6    -1.796    -0.450     0.005
7    -0.824    -1.433    -0.010
6     0.424    -0.834     0.003
6     0.225     0.556     0.003
6    -1.198     0.784     0.018
6    -1.869     2.115     0.016
6     1.342     1.421    -0.015
6     2.598     0.847    -0.026
6     2.773    -0.540     0.008
6     1.697    -1.395     0.024
C[n+]1cn(c2c1cccc2)C
6    -1.488     2.537     0.048
7    -1.162     1.113    -0.023
6    -2.009     0.049     0.004
7    -1.222    -1.062     0.002
6     0.123    -0.702    -0.010
6     0.156     0.688    -0.031
6     1.355     1.400    -0.027
6     2.518     0.650     0.001
6     2.480    -0.752     0.024
6     1.291    -1.460     0.018
6    -1.646    -2.469    -0.003
C[n+]1ccnc2c1cccc2
6     1.752    -2.223     0.040
7     1.335    -0.807     0.001
6     2.243     0.140    -0.009
6     1.846     1.493    -0.026
7     0.584     1.862    -0.001
6    -0.351     0.886     0.013
6    -0.011    -0.488    -0.004
6    -1.005    -1.476    -0.032
6    -2.316    -1.084    -0.028
6    -2.676     0.273     0.016
6    -1.719     1.248     0.030
C[n+]1cccc2c1cccc2
6    -1.633    -2.257    -0.080
7    -1.325    -0.807     0.022
6    -2.319     0.115     0.078
6    -1.993     1.474    -0.000
6    -0.691     1.905    -0.056
6     0.351     0.941    -0.009
6     0.016    -0.431     0.007
6     1.035    -1.408     0.026
6     2.353    -1.022     0.008
6     2.702     0.331     0.004
6     1.725     1.294    -0.004
C[n+]1ccc2c(c1)cccc2
6    -3.461     0.776    -0.041
7    -2.079     0.223     0.004
6    -1.888    -1.141     0.034
6    -0.617    -1.656     0.008
6     0.491    -0.796    -0.007
6     0.267     0.601     0.013
6    -1.040     1.055     0.009
6     1.360     1.503     0.015
6     2.624     1.033     0.003
6     2.852    -0.371    -0.015
6     1.836    -1.263    -0.023
C[Si]1(C)C=Cc2c1cccc2
6     2.321     1.025    -1.520
14     1.583     0.204    -0.016
6     2.500     0.742     1.511
6     1.431    -1.673    -0.057
6     0.121    -1.993    -0.030
6    -0.852    -0.884    -0.010
6    -0.281     0.412     0.054
6    -1.128     1.515     0.089
6    -2.517     1.346     0.059
6    -3.061     0.075    -0.018
6    -2.236    -1.043    -0.043
C[Si](C#Cc1scnc1)(C)C
6     3.698     1.637     0.409
14     2.931     0.004    -0.020
6     1.105     0.168     0.112
6    -0.083     0.270     0.120
6    -1.502     0.331     0.083
16    -2.388    -1.146     0.020
6    -3.832    -0.237    -0.085
7    -3.685     1.055    -0.063
6    -2.360     1.417     0.034
6     3.294    -0.468    -1.761
6     3.500    -1.299     1.155
C[Si](C#Cc1cccs1)(C)C
6    -3.683    -1.614    -0.378
14    -2.889     0.004     0.016
6    -1.070    -0.187    -0.201
6     0.126    -0.315    -0.198
6     1.543    -0.376    -0.115
6     2.375    -1.445    -0.040
6     3.729    -1.072     0.108
6     3.932     0.269     0.135
16     2.434     1.092    -0.025
6    -3.195     0.449     1.788
6    -3.498     1.367    -1.070
C[N+]1=CC(=C)c2c1cccc2
6    -1.597    -2.476     0.009
7    -1.195    -1.073     0.001
6    -2.011    -0.047     0.015
6    -1.262     1.174    -0.005
6    -1.679     2.473     0.021
6     0.137     0.748    -0.039
6     0.150    -0.641    -0.028
6     1.305    -1.403    -0.005
6     2.494    -0.702     0.021
6     2.513     0.691     0.021
6     1.344     1.434    -0.011
C[C@]12O[C@H]3C[C@@H](O2)C[C@@H](O1)C3
6    -2.595    -0.018     0.010
6    -1.099     0.000     0.002
8    -0.649    -1.290     0.341
6     0.805    -1.401     0.370
6     1.306    -1.022    -1.028
6     0.786     0.372    -1.360
8    -0.658     0.350    -1.293
6     1.292     1.422    -0.378
6     0.794     1.006     0.999
8    -0.656     0.949     0.953
6     1.326    -0.370     1.383
C[C@H]1NC[C@H]2[C@@H]1C(=O)NC2=O
6     2.919     0.581    -0.843
6     1.889    -0.129     0.051
7     1.385     0.670     1.175
6     0.517     1.718     0.607
6    -0.213     0.957    -0.564
6     0.569    -0.355    -0.721
6    -0.326    -1.390    -0.060
8    -0.038    -2.529     0.245
7    -1.573    -0.819     0.152
6    -1.611     0.535    -0.178
8    -2.607     1.220    -0.124
C[C@H]1CCc2c(N1)cccc2
6     3.464     0.822     0.062
6     2.148     0.178    -0.327
6     1.938    -1.164     0.345
6     0.632    -1.783    -0.136
6    -0.511    -0.794    -0.032
6    -0.247     0.580    -0.005
7     1.054     1.055     0.026
6    -1.324     1.470     0.032
6    -2.619     1.011     0.042
6    -2.880    -0.333     0.011
6    -1.831    -1.217    -0.021
C[C@H]1C=Cc2c(N1)cccc2
6     3.437     0.755     0.292
6     2.170     0.252    -0.405
6     1.908    -1.187    -0.098
6     0.687    -1.676     0.100
6    -0.496    -0.800     0.051
6    -0.247     0.604     0.013
7     1.037     1.044     0.027
6    -1.351     1.502    -0.003
6    -2.642     0.972    -0.018
6    -2.876    -0.382    -0.001
6    -1.799    -1.258     0.037
C[C@H]1C=C[C@@H]2[C@@H](C1)CCCC2
6    -2.955     0.753    -1.034
6    -2.299     0.303     0.226
6    -2.090    -1.059     0.161
6    -0.840    -1.605     0.189
6     0.456    -0.780     0.362
6     0.153     0.654    -0.036
6    -1.085     1.124     0.694
6     1.437     1.534     0.275
6     2.588     0.883    -0.339
6     2.931    -0.468    -0.094
6     1.703    -1.340    -0.405
C[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3
6    -2.718    -0.069    -0.010
6    -1.379     0.652     0.228
6    -0.549     0.745    -1.038
6    -0.188    -0.653    -1.541
6     0.621    -1.398    -0.487
6    -0.158    -1.489     0.788
6    -0.525    -0.103     1.275
6     0.733     0.684     1.542
6     1.550     0.779     0.267
6     0.724     1.494    -0.787
6     1.889    -0.642    -0.239
C[C@@H]1NCCc2c1cccc2
6    -1.586    -2.190    -0.503
6    -1.327    -0.944     0.272
7    -2.245     0.080    -0.142
6    -2.009     1.348     0.468
6    -0.760     1.907    -0.200
6     0.346     0.876    -0.098
6     0.047    -0.459     0.140
6     1.129    -1.340     0.286
6     2.414    -0.945     0.179
6     2.694     0.381    -0.115
6     1.670     1.274    -0.262
C[C@@H]1CCCc2c1cccc2
6    -1.633    -2.246    -0.565
6    -1.379    -0.988     0.280
6    -2.428     0.066    -0.034
6    -2.047     1.461     0.482
6    -0.785     1.936    -0.288
6     0.328     0.887    -0.149
6     0.038    -0.456     0.109
6     1.099    -1.360     0.289
6     2.415    -0.967     0.212
6     2.713     0.385    -0.079
6     1.679     1.282    -0.256
C[C@@H]1C=Cc2c(N1)cccc2
6    -2.429     0.818     1.297
6    -2.227     0.380    -0.160
6    -2.047    -1.113    -0.243
6    -0.814    -1.647    -0.182
6     0.354    -0.804    -0.081
6     0.220     0.579    -0.305
7    -1.063     1.086    -0.718
6     1.308     1.417    -0.166
6     2.550     0.888     0.140
6     2.708    -0.474     0.318
6     1.617    -1.311     0.220
CN1C[C@@H]2CNC[C@H](C1)C2=O
6    -3.093    -0.379     0.028
7    -1.703     0.105    -0.002
6    -1.063    -0.253     1.273
6     0.500    -0.215     1.250
6     1.091     1.211     1.178
7     0.616     1.904    -0.010
6     1.034     1.206    -1.225
6     0.481    -0.243    -1.250
6    -1.084    -0.323    -1.261
6     1.001    -0.916     0.002
8     1.802    -1.824     0.014
CN1CCc2c(C1)cccc2
6    -3.486    -0.760    -0.073
7    -2.153    -0.193     0.298
6    -1.904     1.122    -0.365
6    -0.636     1.747     0.160
6     0.524     0.764     0.039
6     0.301    -0.577     0.017
6    -1.089    -1.181    -0.054
6     1.377    -1.480    -0.022
6     2.678    -1.003    -0.024
6     2.889     0.360    -0.038
6     1.857     1.232     0.012
CN1CCCc2c1cccc2
6    -1.668    -2.240     0.024
7    -1.300    -0.840    -0.045
6    -2.394     0.088     0.206
6    -2.041     1.500    -0.332
6    -0.685     1.955     0.181
6     0.379     0.904     0.037
6     0.029    -0.455    -0.005
6     1.065    -1.406    -0.037
6     2.394    -0.992    -0.032
6     2.724     0.353    -0.003
6     1.714     1.273     0.013
CN1CC=Nc2c1cccc2
6    -1.753    -2.215    -0.179
7    -1.328    -0.836    -0.036
6    -2.239     0.141     0.488
6    -1.866     1.486    -0.080
7    -0.631     1.838    -0.234
6     0.347     0.863    -0.033
6     0.010    -0.508    -0.026
6     1.043    -1.454    -0.049
6     2.360    -1.042     0.033
6     2.695     0.309     0.112
6     1.688     1.252     0.050
CN1CC(=O)N([C@H](C1=O)O)C
6     2.392    -1.821    -0.094
7     1.188    -0.992     0.012
6    -0.049    -1.664     0.365
6    -1.282    -0.865     0.041
8    -2.389    -1.448     0.039
7    -1.200     0.434    -0.157
6     0.060     1.173    -0.361
6     1.314     0.337    -0.087
8     2.400     0.909    -0.120
8     0.017     2.264     0.522
6    -2.458     1.194    -0.281
CN1C(C)(C)CCCC1(C)C
6    -0.000     2.174     0.042
7     0.003     0.734     0.344
6    -1.286     0.070     0.002
6    -2.410     0.728     0.833
6    -1.694     0.135    -1.494
6    -1.218    -1.397     0.455
6     0.000    -2.104    -0.038
6     1.218    -1.383     0.461
6     1.283     0.068     0.004
6     2.413     0.727     0.814
6     1.690     0.127    -1.480
CN1C(=O)[C@@H]2[C@H](C1=O)CNC2
6     2.555    -0.388     0.666
7     1.252    -0.159     0.063
6     0.388    -1.188    -0.237
8     0.617    -2.356    -0.006
6    -0.861    -0.603    -0.868
6    -0.666     0.925    -0.765
6     0.736     1.098    -0.215
8     1.338     2.131    -0.035
6    -1.787     1.371     0.230
7    -1.989     0.141     1.009
6    -2.109    -0.896    -0.008
CN1C(=O)CC(=O)N(C1=O)C
6    -2.454     1.162     0.067
7    -1.190     0.406     0.050
6    -1.274    -0.959    -0.021
8    -2.337    -1.511    -0.083
6     0.027    -1.743     0.003
6     1.295    -0.950     0.033
8     2.392    -1.457     0.065
7     1.173     0.427    -0.006
6    -0.020     1.148     0.007
8    -0.024     2.336     0.005
6     2.403     1.214    -0.122
CC=[P-]1(=O)OCC(CO1)(C)C
6    -2.348    -2.009     0.014
6    -2.497    -0.512    -0.104
15    -1.032     0.459    -0.000
8    -1.156     1.911     0.115
8    -0.183     0.017    -1.257
6     1.226     0.371    -1.218
6     1.914    -0.217     0.003
6     1.176     0.216     1.251
8    -0.229    -0.171     1.203
6     1.950    -1.739    -0.083
6     3.328     0.366     0.057
CC1=[NH+]CNc2c1cccc2
6     1.702     2.289    -0.290
6     1.347     0.851    -0.039
7     2.276    -0.080    -0.027
6     1.919    -1.473     0.360
7     0.609    -1.792    -0.142
6    -0.383    -0.888    -0.053
6    -0.041     0.473     0.132
6    -1.068     1.429     0.249
6    -2.389     1.037     0.157
6    -2.711    -0.285    -0.103
6    -1.742    -1.251    -0.217
CC1=CCC[C@@]2(O1)CCCO2
6    -2.439     1.928    -0.153
6    -1.699     0.613    -0.075
6    -2.165    -0.602    -0.318
6    -1.351    -1.842    -0.141
6    -0.201    -1.538     0.791
6     0.510    -0.265     0.362
8    -0.420     0.842     0.364
6     1.700     0.173     1.208
6     2.585     0.872     0.183
6     2.300     0.122    -1.073
8     0.991    -0.438    -0.952
CC1(C)[C@H]2[NH+]=CN[C@]1(C)CC2
6    -0.508     0.500     2.034
6    -0.592     0.599     0.504
6    -1.845     1.421     0.164
6     0.637     1.228    -0.153
7     1.828     0.478     0.293
6     1.738    -0.812     0.467
7     0.624    -1.498     0.275
6    -0.583    -0.758    -0.242
6    -1.836    -1.600    -0.081
6    -0.318    -0.369    -1.709
6     0.447     0.979    -1.646
CC1(C)Oc2c(O1)cccc2
6    -2.354     0.003     1.404
6    -1.770    -0.009     0.036
6    -2.763    -0.005    -1.081
8    -0.897    -1.159    -0.116
6     0.386    -0.685    -0.048
6     0.378     0.693    -0.046
8    -0.910     1.154    -0.118
6     1.530     1.415    -0.007
6     2.713     0.701     0.030
6     2.746    -0.688     0.022
6     1.541    -1.417     0.003
CC1(C)O[C@H]2[C@H](O1)CC=CC2
6     2.665    -0.100     1.198
6     1.775     0.006    -0.009
6     2.553     0.092    -1.298
8     0.900     1.153     0.120
6    -0.358     0.681    -0.312
6    -0.337    -0.632     0.367
8     0.907    -1.151    -0.062
6    -1.527    -1.527    -0.105
6    -2.801    -0.690    -0.066
6    -2.817     0.654     0.028
6    -1.560     1.513     0.119
CC1(C)O[C@H]2[C@@H](O1)CCC=C2
6     2.872    -0.560    -0.107
6     1.511    -0.007     0.259
6     1.514     0.731     1.574
8     1.087     0.843    -0.821
6    -0.292     0.554    -1.087
6    -0.383    -0.926    -0.743
8     0.546    -1.050     0.335
6    -1.743    -1.386    -0.302
6    -2.316    -0.519     0.802
6    -2.127     0.941     0.537
6    -1.213     1.447    -0.285
CC1(C)O[C@@H]2[C@H](O1)CCCC2
6     2.023    -0.340    -1.577
6     1.528     0.027    -0.193
6     2.668     0.500     0.675
8     0.526     1.021    -0.334
6    -0.345     0.851     0.763
6    -0.309    -0.628     1.053
8     0.878    -1.104     0.377
6    -1.503    -1.409     0.480
6    -1.897    -0.860    -0.878
6    -2.306     0.619    -0.805
6    -1.728     1.350     0.424
CC1(C)Cc2c(O1)cccc2
6     2.525     0.015    -1.358
6     1.856     0.101    -0.023
6     2.811    -0.053     1.132
6     0.958     1.338     0.118
6    -0.436     0.775     0.041
6    -0.341    -0.597     0.035
8     0.937    -1.070     0.069
6    -1.473    -1.387     0.005
6    -2.699    -0.770    -0.026
6    -2.796     0.610    -0.027
6    -1.655     1.393     0.011
CC1(C)CCc2c1cccc2
6     2.104     1.312     1.022
6     1.532     0.326     0.012
6     2.061     0.624    -1.397
6     1.828    -1.135     0.420
6     0.632    -1.975    -0.031
6    -0.500    -0.967    -0.016
6     0.007     0.319    -0.007
6    -0.835     1.430    -0.030
6    -2.222     1.265    -0.012
6    -2.722    -0.036     0.029
6    -1.886    -1.164     0.009
CC1(C)C=[NH+]c2c1cccc2
6    -2.105     0.792     1.308
6    -1.518     0.319    -0.013
6    -2.064     1.134    -1.183
6    -1.738    -1.194    -0.147
7    -0.549    -1.806    -0.014
6     0.499    -0.893    -0.005
6    -0.021     0.385     0.018
6     0.817     1.490     0.034
6     2.188     1.250     0.028
6     2.707    -0.037    -0.016
6     1.876    -1.140    -0.008
CC1(C)C=Nc2c1cccc2
6     2.069    -0.956    -1.285
6     1.525    -0.323     0.005
6     2.167    -0.988     1.231
6     1.675     1.205     0.014
7     0.556     1.850     0.006
6    -0.487     0.883    -0.002
6     0.015    -0.413     0.009
6    -0.849    -1.487     0.011
6    -2.217    -1.251     0.009
6    -2.700     0.047     0.010
6    -1.846     1.126    -0.008
CC1(C)C=Cc2c1cccc2
6    -2.143    -0.890    -1.241
6    -1.521    -0.279     0.022
6    -2.000    -1.086     1.210
6    -1.786     1.231     0.070
6    -0.615     1.899     0.017
6     0.498     0.941    -0.012
6    -0.022    -0.338    -0.019
6     0.831    -1.438    -0.029
6     2.185    -1.219    -0.035
6     2.701     0.040     0.003
6     1.871     1.140     0.016
CC(C#Cc1cccs1)(C)C
6     3.618     1.297    -0.540
6     2.991     0.005     0.008
6     1.518     0.130     0.012
6     0.319     0.216     0.011
6    -1.103     0.282     0.005
6    -1.858     1.438     0.013
6    -3.274     1.188    -0.005
6    -3.531    -0.186    -0.009
16    -2.086    -1.101    -0.002
6     3.494    -0.274     1.433
6     3.396    -1.158    -0.922
CC(=C1C(=O)OC(=O)C1=C)C
6     2.967    -0.486    -0.183
6     1.847     0.522    -0.125
6     0.581     0.186     0.176
6     0.116    -1.206     0.160
8     0.674    -2.257     0.312
8    -1.244    -1.210    -0.131
6    -1.732     0.080    -0.155
8    -2.854     0.286    -0.490
6    -0.640     1.000     0.270
6    -0.831     2.249     0.783
6     2.252     1.893    -0.512
CC#Cc1ccc(c(c1)I)[O-]
6    -5.953    -1.690    -0.061
6    -4.672    -0.959     0.017
6    -3.616    -0.398     0.029
6    -2.379     0.326     0.028
6    -2.414     1.733     0.015
6    -1.220     2.460     0.001
6     0.039     1.803    -0.005
6     0.019     0.401     0.001
6    -1.159    -0.356     0.016
53     1.871    -0.633    -0.000
8     1.190     2.527    -0.030
CC#Cc1c[nH+]c(nc1N)N
6    -4.575     0.386    -0.005
6    -3.112     0.295     0.003
6    -1.898     0.249     0.002
6    -0.469     0.210     0.002
6     0.231     1.420     0.002
7     1.567     1.376    -0.001
6     2.236     0.209    -0.002
7     1.578    -0.963     0.000
6     0.234    -0.991    -0.000
7    -0.404    -2.162    -0.000
7     3.565     0.224    -0.001
CC#CC#Cc1ccccc1
6    -5.604     0.195     0.027
6    -4.151     0.032    -0.004
6    -2.953    -0.088    -0.010
6    -1.580    -0.176    -0.008
6    -0.374    -0.209    -0.010
6     1.056    -0.103    -0.016
6     1.875    -1.224    -0.003
6     3.260    -1.081     0.009
6     3.825     0.182     0.023
6     3.014     1.305     0.007
6     1.632     1.168    -0.016
C=[N+]1C(C)(C)CCCC1(C)C
6    -0.124    -2.134    -0.259
7    -0.021    -0.871    -0.035
6    -1.324    -0.031     0.059
6    -2.519    -0.773    -0.534
6    -1.620     0.269     1.533
6    -1.061     1.229    -0.769
6     0.038     2.124    -0.232
6     1.110     1.325     0.485
6     1.328    -0.117     0.046
6     1.944    -0.137    -1.370
6     2.253    -0.737     1.082
C=CC#Cc1ccc(cc1)C
6    -4.922    -0.483     0.279
6    -4.010     0.413    -0.120
6    -2.594     0.136    -0.052
6    -1.420     0.057    -0.080
6     0.025    -0.001    -0.089
6     0.757     1.180    -0.020
6     2.132     1.160     0.045
6     2.839    -0.033     0.038
6     2.112    -1.200    -0.059
6     0.720    -1.190    -0.088
6     4.360    -0.039     0.147
C=C1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3
6     2.791     0.004     0.017
6     1.464     0.055     0.062
6     0.613    -1.011     0.751
6    -0.207    -1.731    -0.327
6    -1.078    -0.732    -1.078
6    -0.190     0.332    -1.732
6     0.605     1.078    -0.650
6    -0.367     1.741     0.330
6    -1.248     0.663     0.991
6    -0.344    -0.327     1.728
6    -2.040    -0.071    -0.092
C=C1OC=Nc2c1cccc2
6     1.804    -2.163     0.006
6     1.303    -0.916     0.006
8     2.212     0.115    -0.011
6     1.820     1.427    -0.007
7     0.601     1.819     0.006
6    -0.399     0.846     0.017
6    -0.094    -0.529    -0.000
6    -1.137    -1.458     0.002
6    -2.455    -1.039    -0.012
6    -2.745     0.317     0.002
6    -1.745     1.241    -0.004
C=C1CNc2c(N1)cccc2
6     3.224    -0.778     0.592
6     2.152    -0.278    -0.027
6     1.918     1.147    -0.449
7     0.655     1.660     0.103
6    -0.454     0.760     0.032
6    -0.260    -0.621    -0.135
7     1.060    -1.163    -0.333
6    -1.361    -1.478    -0.063
6    -2.625    -0.974     0.078
6    -2.834     0.389     0.127
6    -1.759     1.253     0.113
C=C1CCC[C@]2([C@H]1CCC2)C
6    -1.575    -2.106     0.495
6    -1.262    -0.986    -0.106
6    -2.225     0.089    -0.548
6    -1.822     1.479    -0.041
6    -0.385     1.839    -0.348
6     0.608     0.778     0.158
6     0.167    -0.574    -0.459
6     1.333    -1.504    -0.161
6     2.552    -0.589    -0.315
6     2.036     0.868    -0.371
6     0.574     0.706     1.694
C=C1C=Cc2c(O1)cccc2
6    -3.367    -0.738    -0.030
6    -2.120    -0.206     0.001
6    -1.879     1.205    -0.010
6    -0.645     1.743    -0.002
6     0.503     0.844     0.005
6     0.262    -0.535     0.011
8    -1.023    -1.051     0.035
6     1.271    -1.467     0.001
6     2.593    -1.027    -0.029
6     2.893     0.333    -0.010
6     1.851     1.248     0.015
C=C1C(=O)Oc2c1cccc2
6     1.776     2.105     0.018
6     1.081     0.945    -0.023
6     1.753    -0.378     0.025
8     2.902    -0.696     0.035
8     0.772    -1.355    -0.020
6    -0.467    -0.723    -0.041
6    -0.349     0.651    -0.067
6    -1.515     1.395    -0.012
6    -2.727     0.751     0.050
6    -2.795    -0.620     0.034
6    -1.652    -1.395    -0.004
C=C1C(=O)Nc2c1cccc2
6    -1.843    -2.026     0.071
6    -1.111    -0.900     0.008
6    -1.763     0.444    -0.020
8    -2.967     0.705    -0.045
7    -0.771     1.368     0.002
6     0.489     0.760     0.026
6     0.327    -0.626     0.012
6     1.478    -1.401    -0.049
6     2.721    -0.781    -0.054
6     2.847     0.599     0.019
6     1.708     1.396     0.045
C=C1C(=O)Nc2[n+]1cccc2
6    -1.484     2.149     0.085
6    -1.087     0.895    -0.028
6    -1.779    -0.408    -0.020
8    -2.985    -0.642    -0.022
7    -0.807    -1.372     0.012
6     0.433    -0.820     0.002
7     0.298     0.514    -0.016
6     1.422     1.338    -0.036
6     2.621     0.762    -0.037
6     2.777    -0.622     0.023
6     1.669    -1.439     0.044
C1NP23[N+](C1)(CCN3)CCN2
6    -0.469     2.269    -0.080
7    -0.299     1.468     1.158
15     0.040    -0.162     1.042
7    -0.011     0.099    -0.912
6     0.272     1.557    -1.133
6     0.985    -0.741    -1.487
6     2.262    -0.644    -0.445
7     1.602    -0.672     0.824
6    -1.425    -0.267    -1.329
6    -1.809    -1.375    -0.431
7    -1.223    -1.223     0.832
C1Cn2c(O1)c1[n+](c2)CCO1
6    -2.907    -0.481     0.151
6    -2.485     0.935    -0.268
7    -1.041     0.854     0.011
6    -0.670    -0.476     0.026
8    -1.739    -1.326    -0.057
6     0.661    -0.483     0.102
7     1.071     0.838     0.122
6     0.034     1.705     0.036
6     2.552     0.913     0.098
6     2.829    -0.531    -0.368
8     1.702    -1.342     0.108
C1C[N@@]2CCO[Si@@H](O1)OCC2
6    -0.105    -2.216     0.371
6     0.503    -1.341     1.455
7     0.126     0.035     1.155
6     1.184     1.030     1.311
6     2.027     0.977     0.055
8     1.160     0.984    -1.072
14    -0.131    -0.029    -1.251
8     0.131    -1.631    -0.902
8    -1.610     0.564    -0.770
6    -1.815     1.252     0.459
6    -1.210     0.436     1.585
C1C[C@H]2O[C@@H]1c1c2cccc1
6    -1.967    -0.789    -1.006
6    -1.965     0.772    -1.037
6    -1.193     1.098     0.301
8    -1.687     0.016     1.123
6    -1.199    -1.099     0.313
6     0.253    -0.693     0.134
6     0.258     0.692     0.133
6     1.426     1.406    -0.017
6     2.604     0.689    -0.151
6     2.605    -0.692    -0.148
6     1.426    -1.405    -0.018
C1C[C@H]2C[C@@H]1c1c2cccc1
6     1.916    -0.758     1.037
6     1.995     0.818     0.954
6     1.279     1.111    -0.389
6     1.775    -0.079    -1.262
6     1.231    -1.143    -0.302
6    -0.205    -0.699    -0.172
6    -0.158     0.676    -0.198
6    -1.339     1.413    -0.004
6    -2.551     0.707     0.174
6    -2.560    -0.658     0.156
6    -1.383    -1.388     0.006
C1C[C@H]2CC[C@@H]1c1c2csc1
6    -1.964    -0.818    -1.199
6    -1.946     0.726    -1.271
6    -1.218     1.305    -0.040
6    -1.952     0.806     1.213
6    -1.905    -0.735     1.289
6    -1.202    -1.300     0.037
6     0.171    -0.704    -0.006
6     0.169     0.720    -0.013
6     1.428     1.264    -0.001
16     2.623    -0.003     0.002
6     1.417    -1.257    -0.013
C1CSc2c(NC1)cccc2
6     2.746     0.761    -0.371
6     2.254    -0.652    -0.776
16     1.100    -1.476     0.400
6    -0.443    -0.616     0.130
6    -0.589     0.796     0.306
7     0.587     1.599     0.661
6     1.652     1.830    -0.374
6    -1.832     1.413     0.121
6    -2.965     0.641    -0.235
6    -2.846    -0.742    -0.401
6    -1.598    -1.357    -0.239
C1COc2c(CN1)cccc2
6     2.729    -0.006     0.222
6     1.925     1.292     0.443
8     0.828     1.353    -0.527
6    -0.255     0.646    -0.285
6    -0.317    -0.739    -0.325
6     0.926    -1.542    -0.520
7     1.933    -1.235     0.488
6    -1.536    -1.391    -0.102
6    -2.711    -0.732     0.308
6    -2.644     0.708     0.353
6    -1.475     1.403     0.040
C1CNP2(=N[PH2]=N[PH2]=N2)NC1
6    -3.505     0.126     0.043
6    -2.686     0.366    -1.198
7    -1.492    -0.485    -1.345
15    -0.465    -0.305    -0.040
7     0.616    -1.467    -0.081
15     2.165    -1.162     0.076
7     2.646     0.332    -0.077
15     1.620     1.578     0.015
7     0.031     1.213     0.044
7    -1.515    -0.526     1.236
6    -2.703     0.307     1.284
C1CCCc2c(CC1)[nH]nn2
6    -2.518    -0.450    -0.222
6    -1.922     0.754    -0.938
6    -1.419     1.894    -0.057
6    -0.383     1.495     1.003
6     0.665     0.602     0.431
6     0.595    -0.762     0.327
6    -0.474    -1.705     0.765
6    -1.679    -1.736    -0.184
7     1.769    -1.109    -0.273
7     2.521    -0.004    -0.555
7     1.828     1.035    -0.137
C1CCC2(CC1)CCN=CS2
6     3.021     0.256    -0.498
6     1.884     0.344    -1.507
6     0.647     1.008    -0.901
6     0.180     0.348     0.399
6     1.359     0.176     1.364
6     2.573    -0.496     0.741
6    -0.928     1.146     1.072
6    -2.127     1.393     0.184
7    -2.717     0.230    -0.467
6    -2.124    -0.897    -0.522
16    -0.494    -1.328     0.080
C1C=Nc2c(SC1)cccc2
6    -1.884     0.844     1.111
6    -1.607     1.683    -0.110
7    -0.441     1.693    -0.672
6     0.573     0.791    -0.263
6     0.329    -0.586    -0.118
16    -1.247    -1.315    -0.492
6    -2.386    -0.562     0.734
6     1.396    -1.438     0.184
6     2.671    -0.926     0.378
6     2.894     0.441     0.261
6     1.857     1.290    -0.080
C1C=Nc2c(NC1)cccc2
6    -2.257     0.071     0.905
6    -2.038     1.205    -0.059
7    -0.848     1.538    -0.455
6     0.254     0.718    -0.148
6     0.208    -0.697    -0.202
7    -0.964    -1.373    -0.591
6    -2.199    -1.295     0.197
6     1.396    -1.405    -0.010
6     2.609    -0.765     0.216
6     2.654     0.627     0.253
6     1.488     1.348     0.066
C1C=Nc2c(N=C1)cccc2
6     2.267    -0.006     0.892
6     2.028     1.224     0.067
7     0.894     1.532    -0.431
6    -0.223     0.698    -0.196
6    -0.207    -0.702    -0.177
7     0.914    -1.506    -0.463
6     2.086    -1.199    -0.020
6    -1.422    -1.383     0.026
6    -2.587    -0.703     0.269
6    -2.604     0.678     0.223
6    -1.446     1.363    -0.042
C1C=Nc2c(CS1)cccc2
6     1.793     0.709     0.998
6     1.402     1.712    -0.085
7     0.234     1.745    -0.610
6    -0.728     0.767    -0.254
6    -0.458    -0.598    -0.447
6     0.876    -1.003    -0.996
16     2.212    -0.885     0.242
6    -1.442    -1.531    -0.143
6    -2.682    -1.126     0.324
6    -2.952     0.225     0.481
6    -1.985     1.173     0.186
C1=C[C@H]2O[C@@H]1c1c2cccc1
6     1.905     0.694    -1.012
6     1.893    -0.628    -1.057
6     1.230    -1.093     0.242
8     1.683    -0.040     1.146
6     1.243     1.066     0.315
6    -0.246     0.687     0.143
6    -0.251    -0.707     0.123
6    -1.422    -1.407    -0.001
6    -2.606    -0.673    -0.149
6    -2.591     0.696    -0.138
6    -1.399     1.419     0.008
C1=CNc2c(CS1)cccc2
6     2.584     0.641     0.023
6     1.741     1.682    -0.218
7     0.354     1.686    -0.218
6    -0.691     0.743    -0.074
6    -0.585    -0.627    -0.360
6     0.716    -1.204    -0.803
16     2.045    -0.993     0.430
6    -1.721    -1.407    -0.244
6    -2.947    -0.887     0.119
6    -3.042     0.476     0.374
6    -1.927     1.267     0.289
C/C=C/1\C(=O)OC(=CC1=O)C
6     3.257     0.546     0.173
6     2.243    -0.547     0.043
6     0.828    -0.301    -0.010
6     0.329     1.047    -0.055
8     0.961     2.087    -0.109
8    -1.053     1.230    -0.048
6    -1.928     0.180     0.032
6    -1.508    -1.090     0.028
6    -0.103    -1.407    -0.030
8     0.257    -2.617    -0.076
6    -3.338     0.640     0.130
Brc1cnc2c(c1)ncn2C
35    -2.671    -0.031     0.011
6    -0.771     0.088    -0.021
6    -0.175     1.356    -0.032
7     1.154     1.536    -0.031
6     1.855     0.407    -0.025
6     1.349    -0.902    -0.013
6    -0.029    -1.078    -0.016
7     2.381    -1.813     0.003
6     3.482    -1.077     0.009
7     3.231     0.282    -0.018
6     4.166     1.404     0.075
Brc1cccc2c1cccn2
35     2.194     0.365    -0.013
6     0.425    -0.501     0.026
6     0.588    -1.838    -0.032
6    -0.662    -2.619     0.012
6    -1.864    -2.049     0.064
6    -1.964    -0.600    -0.013
6    -0.744     0.195     0.066
6    -1.019     1.642     0.087
6    -2.317     2.152     0.030
6    -3.314     1.261    -0.067
7    -3.194    -0.059    -0.076
Brc1cccc2c1cccc2
35     2.157    -0.378     0.009
6     0.444     0.483    -0.030
6     0.539     1.832    -0.015
6    -0.611     2.633     0.004
6    -1.834     2.041     0.015
6    -1.965     0.649    -0.011
6    -0.808    -0.214    -0.028
6    -1.043    -1.642    -0.040
6    -2.342    -2.099     0.002
6    -3.459    -1.247     0.032
6    -3.272     0.080     0.014
Brc1ccc2c(c1)ccn2C
35     2.667     0.038     0.009
6     0.772    -0.117    -0.020
6     0.202    -1.389    -0.006
6    -1.163    -1.553    -0.013
6    -1.948    -0.396    -0.026
6    -1.379     0.900    -0.031
6     0.011     1.032    -0.032
6    -2.471     1.834     0.005
6    -3.609     1.077     0.034
7    -3.315    -0.260     0.010
6    -4.293    -1.341     0.019
Brc1ccc2c(c1)cccn2
35     2.648     0.166    -0.047
6     0.782    -0.165     0.074
6     0.354    -1.507     0.124
6    -0.990    -1.775     0.104
6    -1.945    -0.725     0.050
6    -1.490     0.628     0.113
6    -0.093     0.886     0.093
6    -2.494     1.651     0.132
6    -3.798     1.267    -0.044
6    -4.146    -0.103    -0.206
7    -3.256    -1.079    -0.108
Brc1ccc2c(c1)cccc2
35    -2.628    -0.184    -0.003
6    -0.771     0.199     0.007
6    -0.350     1.544     0.016
6     0.989     1.797     0.002
6     1.950     0.763    -0.003
6     1.519    -0.597     0.001
6     0.127    -0.854     0.005
6     2.558    -1.598     0.015
6     3.877    -1.243    -0.006
6     4.261     0.113    -0.007
6     3.322     1.100    -0.009
Brc1ccc2c(c1)cc(o2)C
35    -2.739     0.199    -0.006
6    -0.875    -0.158     0.005
6    -0.464    -1.492     0.001
6     0.895    -1.801     0.006
6     1.769    -0.730     0.016
6     1.367     0.607     0.026
6     0.008     0.915     0.018
6     2.605     1.359     0.016
6     3.626     0.465    -0.009
8     3.143    -0.825    -0.003
6     5.101     0.608    -0.034
Brc1ccc2c(c1)cc([nH]2)C
35    -2.695    -0.227    -0.006
6    -0.844     0.186     0.016
6    -0.445     1.520     0.016
6     0.879     1.848     0.003
6     1.805     0.819    -0.003
6     1.411    -0.535     0.013
6     0.057    -0.852     0.014
6     2.602    -1.315     0.019
6     3.654    -0.437     0.006
7     3.170     0.852    -0.013
6     5.112    -0.717    -0.026
Brc1ccc2c(c1)CNCO2
35     2.717    -0.187     0.001
6     0.855     0.194    -0.008
6     0.430     1.519     0.069
6    -0.921     1.789     0.083
6    -1.845     0.765    -0.021
6    -1.417    -0.571    -0.075
6    -0.057    -0.832    -0.061
6    -2.447    -1.673    -0.119
7    -3.752    -1.219     0.362
6    -4.084     0.008    -0.283
8    -3.164     1.100    -0.008
Brc1ccc2c(c1)CCCO2
35     2.687    -0.171     0.004
6     0.820     0.188    -0.021
6     0.390     1.505    -0.093
6    -0.967     1.759    -0.068
6    -1.879     0.705     0.027
6    -1.445    -0.613     0.078
6    -0.076    -0.862     0.047
6    -2.458    -1.731     0.140
6    -3.807    -1.262    -0.430
6    -4.191     0.033     0.269
8    -3.200     1.063     0.019
Brc1ccc2c(c1)CCCC2
35    -2.591    -0.190    -0.011
6    -0.793     0.199     0.005
6    -0.378     1.517     0.047
6     0.973     1.825     0.078
6     1.925     0.810     0.048
6     1.504    -0.501    -0.014
6     0.152    -0.812    -0.038
6     2.442    -1.664    -0.059
6     3.818    -1.248     0.357
6     4.218    -0.013    -0.386
6     3.376     1.150     0.033
Brc1ccc2c(c1)CCC2=O
35    -2.717     0.039     0.031
6    -0.823    -0.120    -0.055
6    -0.280    -1.398    -0.058
6     1.100    -1.536    -0.055
6     1.879    -0.389    -0.045
6     1.318     0.883    -0.076
6    -0.061     1.034    -0.075
6     2.380     1.955    -0.106
6     3.707     1.216     0.185
6     3.341    -0.297     0.029
8     4.139    -1.205     0.038
Brc1cc2[nH]c(=O)[nH]c2nc1
35    -2.793    -0.237     0.019
6    -0.941     0.153    -0.042
6    -0.028    -0.898    -0.048
6     1.286    -0.519    -0.033
7     2.475    -1.229    -0.059
6     3.543    -0.361     0.021
8     4.734    -0.675     0.042
7     3.009     0.908     0.049
6     1.632     0.842     0.006
7     0.779     1.846    -0.024
6    -0.517     1.478    -0.046
Brc1cc(C)c2c(c1)cco2
35    -2.557     0.125     0.004
6    -0.655    -0.007    -0.008
6    -0.079    -1.286    -0.026
6     1.303    -1.449    -0.017
6     1.978    -2.787     0.002
6     2.025    -0.264     0.007
6     1.475     1.018    -0.002
6     0.083     1.157    -0.003
6     2.610     1.913    -0.019
6     3.738     1.140    -0.004
8     3.402    -0.199     0.031
Brc1cc(Br)c(c(c1Br)Br)Br
35     2.793    -2.249     0.017
6     1.190    -1.239     0.007
6    -0.011    -1.902     0.089
6    -1.230    -1.229     0.042
35    -2.838    -2.212    -0.023
6    -1.200     0.173    -0.004
6     0.001     0.851    -0.017
6     1.232     0.167    -0.016
35     2.871     1.070    -0.032
35     0.033     2.759     0.019
35    -2.856     1.109     0.005
c1cnc2c(c1)nccc2
6    -2.327     0.771     0.010
6    -2.314    -0.633    -0.004
7    -1.240    -1.371    -0.008
6    -0.052    -0.704    -0.001
6     0.042     0.698    -0.003
6    -1.149     1.469     0.001
7     1.243     1.356    -0.002
6     2.324     0.621    -0.006
6     2.327    -0.776     0.005
6     1.145    -1.429     0.010
c1cnc2c(c1)cccn2
6    -2.389     0.727     0.033
6    -2.295    -0.671     0.005
7    -1.161    -1.352    -0.014
6    -0.003    -0.624    -0.016
6    -0.006     0.786    -0.022
6    -1.234     1.460    -0.003
6     1.265     1.452    -0.020
6     2.397     0.714     0.018
6     2.284    -0.684     0.022
7     1.145    -1.358     0.001
c1cnc2c(c1)c[nH+]cc2
6     2.407    -0.750     0.001
6     2.339     0.664     0.015
7     1.223     1.355    -0.005
6     0.046     0.674    -0.004
6     0.013    -0.734    -0.002
6     1.236    -1.446    -0.009
6    -1.229    -1.367     0.003
7    -2.335    -0.640     0.005
6    -2.344     0.723     0.003
6    -1.171     1.402    -0.005
c1ccc2c(n1)nccn2
6    -2.300    -0.660    -0.028
6    -2.361     0.746     0.036
6    -1.203     1.461     0.042
6     0.013     0.748     0.009
6    -0.030    -0.665    -0.006
7    -1.192    -1.366    -0.047
7     1.113    -1.395     0.034
6     2.265    -0.748     0.054
6     2.304     0.691    -0.047
7     1.204     1.412    -0.038
c1ccc2c(c1)ncnc2
6     2.444    -0.688     0.004
6     2.455     0.720     0.015
6     1.283     1.421     0.003
6     0.050     0.730    -0.006
6     0.034    -0.683    -0.004
6     1.264    -1.378    -0.019
7    -1.145    -1.384     0.004
6    -2.242    -0.678     0.015
7    -2.341     0.687     0.004
6    -1.222     1.370    -0.018
c1ccc2c(c1)nccn2
6    -2.408     0.691    -0.003
6    -2.390    -0.720    -0.005
6    -1.220    -1.404    -0.008
6     0.009    -0.709    -0.001
6    -0.014     0.705     0.009
6    -1.241     1.399     0.017
7     1.150     1.417    -0.011
6     2.253     0.716    -0.012
6     2.299    -0.699     0.011
7     1.177    -1.400     0.005
c1ccc2c(c1)nccc2
6     2.404     0.722    -0.004
6     2.430    -0.679     0.012
6     1.271    -1.408     0.007
6     0.023    -0.760    -0.002
6    -0.024     0.662    -0.005
6     1.202     1.387    -0.013
7    -1.196     1.362     0.011
6    -2.314     0.665     0.007
6    -2.382    -0.740    -0.002
6    -1.214    -1.438    -0.012
c1ccc2c(c1)cnnc2
6     2.493     0.698     0.056
6     2.492    -0.710     0.033
6     1.312    -1.404    -0.039
6     0.093    -0.690    -0.045
6     0.087     0.716    -0.041
6     1.318     1.410    -0.005
6    -1.204     1.347    -0.042
7    -2.329     0.674     0.027
7    -2.318    -0.704     0.054
6    -1.173    -1.332    -0.011
c1ccc2c(c1)cncc2
6    -2.432    -0.751    -0.004
6    -2.467     0.653    -0.021
6    -1.327     1.377    -0.001
6    -0.065     0.725     0.010
6    -0.021    -0.686     0.020
6    -1.237    -1.413     0.015
6     1.265    -1.311    -0.010
7     2.400    -0.640    -0.018
6     2.321     0.728     0.005
6     1.163     1.425     0.007
c1ccc2c(c1)cccc2
6     2.431    -0.699    -0.031
6     2.428     0.714    -0.020
6     1.240     1.388     0.037
6    -0.004     0.707     0.014
6     0.001    -0.726     0.018
6     1.249    -1.395     0.009
6    -1.259    -1.394     0.015
6    -2.420    -0.691    -0.013
6    -2.439     0.713    -0.015
6    -1.228     1.385    -0.015
c1ccc2c(c1)c[nH+]nc2
6     2.511     0.653     0.008
6     2.462    -0.753    -0.009
6     1.256    -1.412    -0.006
6     0.066    -0.673     0.003
6     0.115     0.725    -0.003
6     1.342     1.391     0.007
6    -1.156     1.412    -0.005
7    -2.268     0.676    -0.007
7    -2.349    -0.693     0.006
6    -1.213    -1.322     0.007
c1ccc2c(c1)c[nH+]cc2
6     2.435    -0.733     0.008
6     2.455     0.681     0.050
6     1.294     1.405     0.022
6     0.049     0.733    -0.031
6     0.028    -0.686    -0.043
6     1.247    -1.413    -0.040
6    -1.211    -1.353     0.014
7    -2.346    -0.659     0.055
6    -2.363     0.722     0.001
6    -1.198     1.414    -0.044
c1ccc2c(c1)[nH+]ncn2
6    -2.459    -0.713     0.039
6    -2.472     0.676     0.025
6    -1.286     1.364    -0.016
6    -0.063     0.700    -0.036
6    -0.072    -0.707    -0.043
6    -1.273    -1.407     0.006
7     1.183    -1.330    -0.044
7     2.342    -0.623     0.046
6     2.223     0.707     0.046
7     1.109     1.421    -0.020
c1ccc2c(c1)[nH+]cnc2
6     2.465    -0.698     0.015
6     2.470     0.730     0.005
6     1.289     1.421    -0.010
6     0.052     0.732    -0.010
6     0.076    -0.663    -0.014
6     1.277    -1.376     0.007
7    -1.132    -1.340    -0.014
6    -2.275    -0.671     0.002
7    -2.390     0.627     0.024
6    -1.247     1.356    -0.008
c1ccc2c(c1)[nH+]ccn2
6     2.379    -0.703     0.007
6     2.409     0.711    -0.010
6     1.245     1.382    -0.015
6     0.018     0.699     0.003
6     0.003    -0.713     0.000
6     1.256    -1.394     0.005
7    -1.176    -1.400     0.006
6    -2.290    -0.711    -0.017
6    -2.274     0.714    -0.010
7    -1.179     1.413     0.026
c1ccc2c(c1)[nH+]ccc2
6     2.403    -0.730     0.022
6     2.424     0.685    -0.008
6     1.278     1.415    -0.017
6     0.025     0.752    -0.008
6     0.009    -0.655    -0.008
6     1.217    -1.395     0.013
7    -1.190    -1.311    -0.019
6    -2.359    -0.676    -0.005
6    -2.389     0.717     0.023
6    -1.222     1.418     0.010
c1ccc2c(c1)SN=CN2
6    -2.619     0.876    -0.191
6    -2.808    -0.485    -0.043
6    -1.725    -1.342     0.092
6    -0.436    -0.817     0.143
6    -0.249     0.558     0.031
6    -1.332     1.402    -0.187
16     1.389     1.176     0.238
7     2.338    -0.090    -0.447
6     1.917    -1.303    -0.277
7     0.702    -1.651     0.272
c1ccc2c(c1)C=[NH+][BH2-]O2
6     2.467    -0.710     0.014
6     2.435     0.671     0.005
6     1.260     1.368     0.000
6     0.053     0.674    -0.003
6     0.066    -0.717    -0.007
6     1.288    -1.402    -0.005
6    -1.172    -1.424    -0.019
7    -2.329    -0.837     0.015
5    -2.481     0.795     0.022
8    -1.086     1.352    -0.018
c1ccc2c(c1)C=[NH+]CN2
6    -2.465    -0.724     0.078
6    -2.455     0.670    -0.015
6    -1.288     1.388    -0.079
6    -0.053     0.716    -0.041
6    -0.057    -0.697     0.036
6    -1.272    -1.404     0.093
6     1.182    -1.370    -0.151
7     2.316    -0.739    -0.116
6     2.356     0.693     0.350
7     1.158     1.363    -0.118
c1ccc2c(c1)C=[NH+]CC2
6     2.438    -0.734     0.087
6     2.457     0.684     0.221
6     1.254     1.410     0.023
6     0.072     0.742    -0.144
6     0.041    -0.682    -0.146
6     1.264    -1.387    -0.087
6    -1.182    -1.339    -0.113
7    -2.326    -0.746     0.135
6    -2.383     0.725     0.372
6    -1.249     1.451    -0.369
c1ccc2c(c1)C=NNC2
6     2.465    -0.729    -0.110
6     2.494     0.641    -0.154
6     1.325     1.363    -0.032
6     0.115     0.712     0.136
6     0.069    -0.683     0.157
6     1.256    -1.395     0.044
6    -1.252    -1.334     0.152
7    -2.330    -0.696    -0.123
7    -2.211     0.678    -0.344
6    -1.176     1.447     0.352
c1ccc2c(c1)C=NCC2
6    -2.430     0.781     0.151
6    -2.499    -0.627     0.064
6    -1.334    -1.364    -0.065
6    -0.095    -0.727    -0.124
6    -0.025     0.661    -0.084
6    -1.204     1.409     0.065
6     1.311     1.286    -0.252
7     2.405     0.670     0.005
6     2.270    -0.715     0.498
6     1.202    -1.486    -0.258
c1ccc2[n+](c1)cccc2
6    -2.408     0.698    -0.001
6    -2.404    -0.725    -0.079
6    -1.228    -1.399    -0.021
6     0.007    -0.721     0.039
7    -0.004     0.665     0.030
6    -1.219     1.378     0.077
6     1.195     1.361    -0.044
6     2.384     0.713    -0.069
6     2.422    -0.693     0.012
6     1.253    -1.389     0.051
c1ccc2-c(cc1)ccc2
6    -2.510    -0.013    -0.026
6    -1.940     1.264    -0.010
6    -0.587     1.589     0.023
6     0.531     0.761     0.024
6     0.546    -0.748     0.029
6    -0.559    -1.599     0.022
6    -1.911    -1.272    -0.017
6     1.874    -1.144     0.003
6     2.686     0.005    -0.044
6     1.869     1.157    -0.004
c1cc[cH+]c2c(c1)cc[cH-]2
6    -1.924     1.253     0.010
6    -2.522    -0.004     0.012
6    -1.924    -1.259     0.016
6    -0.572    -1.583    -0.008
6     0.522    -0.728    -0.034
6     0.523     0.736    -0.026
6    -0.582     1.586    -0.008
6     1.892     1.149     0.000
6     2.693    -0.008     0.040
6     1.894    -1.142    -0.002
c1cc[cH+]c2c(c1)[cH-]cc2
6     1.919    -1.255     0.009
6     2.508     0.006     0.024
6     1.920     1.257    -0.010
6     0.558     1.586    -0.015
6    -0.536     0.740    -0.001
6    -0.527    -0.738    -0.021
6     0.589    -1.578    -0.008
6    -1.869    -1.146    -0.005
6    -2.688    -0.008     0.015
6    -1.874     1.136     0.013
c1c[c-]c2c(c1)cccc2
6    -2.422     0.710     0.001
6    -2.402    -0.716     0.002
6    -1.244    -1.391     0.009
6    -0.009    -0.706    -0.009
6    -0.017     0.721    -0.006
6    -1.247     1.402    -0.000
6     1.261     1.411    -0.002
6     2.439     0.698     0.012
6     2.428    -0.719    -0.002
6     1.213    -1.411    -0.004
c1[c-][c-]c2c(n1)nc[c-]c2
6     2.279     0.693     0.049
6     2.417    -0.689    -0.001
6     1.274    -1.452    -0.055
6     0.020    -0.801    -0.014
6    -0.015     0.612    -0.017
7     1.128     1.354     0.015
7    -1.147     1.345    -0.035
6    -2.313     0.698    -0.008
6    -2.391    -0.735     0.031
6    -1.248    -1.473     0.038
[n-]1cnc2c1[nH+]cc(c2)Br
7    -3.458     0.720     0.040
6    -3.792    -0.614     0.045
7    -2.788    -1.504    -0.004
6    -1.674    -0.708    -0.036
6    -2.125     0.648    -0.007
7    -1.246     1.684    -0.013
6     0.084     1.407    -0.029
6     0.527     0.113    -0.049
6    -0.329    -0.993    -0.050
35     2.412    -0.136     0.015
[n-]1cnc2[n+]1ccc(n2)C
7    -2.070    -0.844     0.008
6    -2.466     0.419    -0.023
7    -1.505     1.370    -0.013
6    -0.390     0.646     0.012
7    -0.711    -0.686     0.029
6     0.237    -1.671    -0.010
6     1.521    -1.232    -0.017
6     1.820     0.150    -0.000
7     0.882     1.090     0.015
6     3.248     0.603    -0.005
[c-]1[c-]cc2c([c-]1)c[c-]cn2
6    -2.429     0.682     0.056
6    -2.406    -0.726    -0.022
6    -1.201    -1.399    -0.081
6     0.022    -0.653    -0.001
6    -0.025     0.766     0.001
6    -1.275     1.417     0.037
6     1.220     1.452    -0.066
6     2.402     0.728    -0.028
6     2.308    -0.678     0.054
7     1.186    -1.363     0.042
[Se]=c1[nH]c2c([nH]1)cccc2
34    -2.445     0.002     0.001
6    -0.616     0.001    -0.004
7     0.204     1.085    -0.018
6     1.523     0.690    -0.003
6     1.534    -0.694     0.001
7     0.196    -1.104     0.014
6     2.704    -1.421    -0.011
6     3.882    -0.701    -0.007
6     3.876     0.706     0.012
6     2.705     1.428     0.011
[O-]n1n[nH+]c2c1cccc2
8    -2.225    -1.313    -0.016
7    -1.440    -0.324     0.001
7    -1.867     0.914     0.019
7    -0.732     1.687     0.008
6     0.410     0.913    -0.013
6    -0.042    -0.395    -0.011
6     0.793    -1.496     0.012
6     2.127    -1.217     0.018
6     2.607     0.102    -0.008
6     1.779     1.187    -0.011
[O-]c1[nH]c2c([nH+]1)cccc2
8    -3.144     0.005    -0.020
6    -1.894     0.020     0.012
7    -1.089    -1.101     0.009
6     0.252    -0.699     0.003
6     0.270     0.690     0.006
7    -1.082     1.086     0.004
6     1.431     1.430     0.014
6     2.626     0.695    -0.021
6     2.605    -0.695    -0.006
6     1.430    -1.428     0.004
[O-]c1[nH]c2[n+](c1)cccc2
8    -3.176    -0.033    -0.031
6    -1.920     0.047     0.006
7    -1.067    -1.058     0.025
6     0.218    -0.673     0.012
7     0.240     0.714     0.003
6    -1.085     1.170     0.017
6     1.430     1.374     0.007
6     2.593     0.663    -0.012
6     2.573    -0.731    -0.021
6     1.388    -1.405     0.002
[O-][n+]1n[nH]c2c1cccc2
8    -2.253    -1.308    -0.018
7    -1.436    -0.319     0.019
7    -1.844     0.933     0.001
7    -0.720     1.682    -0.012
6     0.394     0.907     0.003
6    -0.052    -0.409     0.016
6     0.801    -1.509     0.008
6     2.136    -1.225    -0.010
6     2.611     0.112    -0.007
6     1.777     1.189     0.002
[O-]C1=CC(=O)OC(O1)(C)C
8    -2.392     1.257    -0.022
6    -1.249     0.814    -0.042
6    -0.026     1.510     0.124
6     1.215     0.839    -0.040
8     2.335     1.351    -0.022
8     1.197    -0.516    -0.296
6     0.022    -1.236     0.063
8    -1.151    -0.542    -0.348
6    -0.012    -1.475     1.559
6     0.064    -2.516    -0.747
[O-]C1=CC(=O)CC(C1)(C)C
8     1.635    -2.209    -0.028
6     0.956    -1.143     0.091
6     1.514     0.131    -0.070
6     0.742     1.285     0.077
8     1.197     2.458    -0.021
6    -0.726     1.156     0.443
6    -1.398    -0.125    -0.001
6    -0.516    -1.292     0.402
6    -2.780    -0.238     0.646
6    -1.564    -0.106    -1.521
[NH2+]=c1[nH]cnc2c1nc[nH]2
7    -1.812    -1.921    -0.015
6    -1.196    -0.753     0.001
7    -1.927     0.401     0.039
6    -1.370     1.640    -0.005
7    -0.081     1.895    -0.034
6     0.669     0.768     0.001
6     0.199    -0.543    -0.001
7     1.249    -1.433    -0.011
6     2.327    -0.665     0.005
7     2.031     0.674     0.021
[NH2+]=[B-]1[C@@H]2CCC[C@H]1CCC2
7    -2.593     0.310     0.009
5    -1.183     0.183    -0.012
6    -0.308     0.047     1.291
6     0.756     1.151     1.323
6     1.553     1.326     0.038
6     0.704     1.273    -1.232
6    -0.293     0.095    -1.305
6     0.372    -1.297    -1.327
6     1.019    -1.741    -0.024
6     0.287    -1.380     1.237
[NH2+]=[B-]1OC(C(O1)(C)C)(C)C
7     2.870     0.014    -0.011
5     1.447     0.049     0.027
8     0.666     1.132    -0.291
6    -0.709     0.768     0.014
6    -0.666    -0.791    -0.024
8     0.708    -1.072     0.359
6    -0.864    -1.366    -1.418
6    -1.597    -1.480     0.957
6    -1.615     1.408    -1.024
6    -1.028     1.321     1.395
[NH2+]=[B-]1NCc2c1cccc2
7    -2.604    -1.433     0.044
5    -1.656    -0.398    -0.009
7    -1.980     0.986     0.003
6    -0.799     1.850    -0.012
6     0.349     0.864    -0.018
6    -0.096    -0.464    -0.046
6     0.849    -1.485    -0.039
6     2.201    -1.184     0.008
6     2.628     0.130     0.035
6     1.705     1.167     0.027
[NH2+]1CCc2c(C1)cccc2
7    -2.377    -0.621    -0.386
6    -2.418     0.710     0.315
6    -1.202     1.518    -0.018
6     0.071     0.712     0.006
6     0.051    -0.690     0.049
6    -1.265    -1.473     0.154
6     1.272    -1.385     0.061
6     2.467    -0.712     0.007
6     2.493     0.669    -0.060
6     1.304     1.375    -0.064
[BH2-]=C1NC(CC1(C)C)(C)C
5    -1.915     1.959     0.106
6    -0.800     0.930     0.024
7     0.531     1.179     0.030
6     1.413    -0.045    -0.036
6     0.398    -1.117    -0.408
6    -1.005    -0.583    -0.058
6    -1.505    -1.115     1.293
6    -1.989    -1.011    -1.156
6     2.090    -0.285     1.308
6     2.502     0.087    -1.098
[BH-]1=[NH+]c2c(C=C1)cccc2
5     2.461     0.729     0.009
7     1.205     1.407    -0.049
6    -0.013     0.724    -0.031
6     0.003    -0.696    -0.057
6     1.249    -1.416    -0.015
6     2.458    -0.808     0.091
6    -1.216    -1.397    -0.038
6    -2.423    -0.737     0.021
6    -2.427     0.651     0.049
6    -1.252     1.381     0.029
[BH+2]123[BH+3]456[BH+3]781[BH+3]192[BH+3]234[BH+3]345[BH+3]567[BH+3]681[BH+3]923[BH+2]456
5     1.857     0.001    -0.058
5     0.700    -0.246    -1.252
5     0.747     1.262    -0.243
5     0.792     0.226     1.261
5     0.759    -1.254     0.221
5    -0.773    -1.082    -0.721
5    -0.796     0.754    -1.066
5    -0.729     1.077     0.742
5    -0.731    -0.731     1.072
5    -1.825    -0.008     0.045
[2H]C([N+]([2H])([2H])[2H])C([2H])([2H])[2H]
1     0.025    -1.436     0.514
6    -0.014    -0.607    -0.212
7     1.131     0.203     0.020
1     1.135     1.000    -0.650
1     1.993    -0.366    -0.113
1     1.106     0.570     0.994
6    -1.246     0.208     0.024
1    -2.125    -0.394    -0.259
1    -1.293     0.475     1.092
1    -1.190     1.118    -0.596
[2H]C(C(=N)C([2H])([2H])[2H])([2H])[2H]
1     1.003    -1.596    -0.014
6     1.171    -0.650     0.004
6    -0.044     0.038    -0.023
7     0.289     1.373     0.005
6    -1.356    -0.356     0.004
1    -1.924     0.417    -0.030
1    -1.527    -0.845     0.813
1    -1.536    -0.919    -0.753
1     1.649    -0.424     0.804
1     1.695    -0.404    -0.762
S=c1sc2c([nH]1)cccc2
16    -3.117    -0.403     0.001
6    -1.473    -0.198     0.003
16    -0.683     1.354    -0.017
6     0.904     0.627     0.015
6     0.808    -0.765     0.014
7    -0.538    -1.187     0.016
6     1.935    -1.569    -0.020
6     3.170    -0.940    -0.021
6     3.275     0.445     0.005
6     2.153     1.246     0.027
S=c1[nH]cc2n1cccc2
16     2.527    -0.745    -0.013
6     1.170     0.238     0.001
7     1.108     1.604     0.000
6    -0.190     2.054     0.012
6    -1.006     0.959     0.016
7    -0.142    -0.154     0.016
6    -0.626    -1.458     0.036
6    -1.956    -1.669     0.004
6    -2.858    -0.547    -0.027
6    -2.408     0.722    -0.025
S=c1[nH]c2c([nH]1)cccc2
16     3.101    -0.002     0.070
6     1.436    -0.001    -0.040
7     0.651     1.129    -0.065
6    -0.693     0.697    -0.066
6    -0.689    -0.690    -0.071
7     0.651    -1.118    -0.094
6    -1.876    -1.399     0.024
6    -3.041    -0.689     0.083
6    -3.049     0.681     0.062
6    -1.882     1.393     0.006
S=[P@@H]1C=C2C(=C1)CCCC2
16     3.078     0.039     0.605
15     1.531    -0.051    -0.578
6     0.332     1.286    -0.383
6    -0.873     0.740    -0.141
6    -0.909    -0.752    -0.163
6     0.289    -1.346    -0.327
6    -2.225    -1.470    -0.020
6    -3.277    -0.651     0.682
6    -3.380     0.705     0.047
6    -2.124     1.515     0.183
S1[C@@H]2S[C@@H]3S[C@H]1S[C@H](S2)S3
16    -2.155     0.008     0.004
6    -1.013     0.441    -1.349
16    -0.021    -0.992    -1.899
6     1.007    -1.355    -0.439
16     0.009    -1.899     0.992
6    -1.012    -0.433     1.353
16    -0.007     0.992     1.898
6     1.018     1.347     0.435
16     0.019     1.898    -0.992
16     2.155    -0.008    -0.004
S1SSc2c(SS1)csc2
16     2.711     0.022     0.142
16     1.570    -1.614     0.598
16     0.159    -1.704    -0.907
6    -1.167    -0.737    -0.305
6    -1.178     0.707    -0.329
16     0.145     1.706    -0.902
16     1.515     1.617     0.619
6    -2.351     1.254     0.107
16    -3.467    -0.008     0.580
6    -2.333    -1.275     0.183
Oc1csc2c1cccc2
8     1.648    -2.234    -0.004
6     1.233    -0.963    -0.009
6     2.064     0.133     0.001
16     1.166     1.627     0.006
6    -0.334     0.752    -0.006
6    -0.165    -0.631    -0.003
6    -1.264    -1.487     0.011
6    -2.526    -0.928     0.012
6    -2.691     0.444    -0.007
6    -1.625     1.310    -0.011
Oc1ccc2c(c1)scn2
8    -3.311     0.831     0.018
6    -2.088     0.225    -0.006
6    -1.962    -1.168    -0.012
6    -0.718    -1.767    -0.004
6     0.415    -0.959     0.000
6     0.275     0.432    -0.008
6    -0.979     1.045    -0.010
16     1.835     1.176    -0.000
6     2.553    -0.410     0.002
7     1.727    -1.409     0.014
Oc1ccc2c(c1)scc2
8    -3.322     0.830     0.058
6    -2.071     0.272    -0.009
6    -2.001    -1.126    -0.023
6    -0.780    -1.765    -0.021
6     0.406    -1.016    -0.013
6     0.310     0.384    -0.041
6    -0.928     1.048    -0.037
16     1.885     1.122    -0.006
6     2.676    -0.437     0.052
6     1.782    -1.460     0.029
Oc1ccc2c(c1)occ2
8     3.069    -0.654    -0.023
6     1.794    -0.165     0.010
6     1.574     1.247     0.015
6     0.252     1.718     0.010
6    -0.791     0.826    -0.002
6    -0.509    -0.548     0.012
6     0.769    -1.062     0.002
8    -1.667    -1.281     0.018
6    -2.721    -0.351    -0.016
6    -2.234     0.913    -0.022
Oc1ccc2c(c1)cc[nH]2
8     3.107    -0.588     0.013
6     1.805    -0.157    -0.011
6     1.507     1.210     0.009
6     0.174     1.630    -0.020
6    -0.822     0.667    -0.011
6    -0.560    -0.476     0.027
6     0.806    -1.114    -0.017
6    -1.754    -1.414    -0.017
6    -2.743    -0.471     0.009
7    -2.188     0.778     0.012
Oc1ccc2c(c1)[nH]nc2
8    -3.113     0.592     0.007
6    -1.798     0.189    -0.008
6    -1.599    -1.184    -0.008
6    -0.307    -1.707     0.008
6     0.765    -0.795     0.006
6     0.482     0.587    -0.022
6    -0.786     1.171     0.007
7     1.711     1.220     0.008
7     2.748     0.350    -0.002
6     2.190    -0.882     0.002
Oc1ccc2c(c1)OCO2
8     3.182     0.542     0.001
6     1.863     0.167     0.006
6     1.601    -1.212     0.005
6     0.275    -1.656     0.008
6    -0.727    -0.723     0.000
6    -0.451     0.632    -0.003
6     0.832     1.113     0.004
8    -1.626     1.354    -0.036
6    -2.674     0.379     0.081
8    -2.096    -0.920    -0.040
Oc1cc(C)c(c(c1)C)Cl
8     3.425     0.027     0.014
6     2.077    -0.033    -0.016
6     1.405     1.200     0.016
6     0.014     1.210     0.015
6    -0.760     2.502    -0.003
6    -0.662    -0.019     0.003
6    -0.039    -1.259    -0.014
6     1.378    -1.259    -0.044
6    -0.857    -2.521     0.040
17    -2.412     0.048    -0.005
Oc1cc(Br)c(cc1Br)O
8     1.483    -2.330     0.000
6     0.800    -1.172    -0.019
6    -0.605    -1.235     0.018
6    -1.370    -0.097     0.036
35    -3.260    -0.215    -0.003
6    -0.800     1.172     0.019
6     0.605     1.235    -0.018
6     1.370     0.097    -0.036
35     3.260     0.215     0.003
8    -1.484     2.330    -0.000
O[C@H]1C[C@H](O)C(=C)C(=C)C1
8     2.082    -1.087     0.798
6     1.505    -0.941    -0.523
6     0.080    -1.595    -0.527
6    -0.935    -0.799     0.363
8    -2.244    -1.338     0.182
6    -0.959     0.700     0.022
6    -2.153     1.377    -0.205
6     0.416     1.359    -0.064
6     0.794     2.535     0.520
6     1.468     0.593    -0.891
O[C@H]1CO[C@H]([C@@H]([C@H]1O)O)C
8    -1.808     0.965     0.966
6    -1.400     0.768    -0.383
6    -0.296     1.784    -0.738
8     0.888     1.565    -0.014
6     1.490     0.264    -0.250
6     0.492    -0.816     0.180
6    -0.842    -0.654    -0.540
8    -1.782    -1.591    -0.004
8     1.026    -2.128    -0.044
6     2.788     0.239     0.527
O[C@H]1CCc2c1cccc2
8    -2.185    -1.175     0.754
6    -1.600    -0.554    -0.432
6    -2.048     0.928    -0.565
6    -0.943     1.778     0.135
6     0.282     0.892     0.075
6    -0.077    -0.424    -0.239
6     0.871    -1.438    -0.364
6     2.203    -1.064    -0.115
6     2.596     0.232     0.199
6     1.627     1.217     0.301
O[C@@H]1C[NH2+][C@H]([C@H]([C@H]1O)O)C
8    -2.555    -0.949    -0.164
6    -1.163    -0.586    -0.330
6    -0.276    -1.745     0.108
7     1.142    -1.488    -0.235
6     1.581    -0.283     0.555
6     0.689     0.905     0.333
6    -0.797     0.568     0.578
8    -1.599     1.736     0.312
8     0.830     1.357    -1.007
6     3.062     0.020     0.174
O[C@@H]1C[C@H]2[C@@H](C1)C[C@H](C2)O
8     2.746     0.848    -0.067
6     1.932    -0.331     0.053
6     0.997    -0.445    -1.168
6    -0.299    -1.127    -0.699
6    -0.303    -0.990     0.859
6     0.945    -0.175     1.226
6    -1.643    -0.317     1.209
6    -2.032     0.478    -0.044
6    -1.600    -0.456    -1.179
8    -1.242     1.676    -0.127
O[C@@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2C
8     2.908    -0.024     0.291
6     1.575     0.022    -0.228
6     0.877     1.315     0.199
6    -0.651     1.196     0.034
6    -1.049     0.743    -1.407
6    -1.013    -0.793    -1.389
6    -0.629    -1.208     0.014
6     0.887    -1.241     0.263
7    -1.105    -0.003     0.850
6    -2.581     0.001     1.136
O[C@@H]1C[C@@H]2C([C@H]1CC2)(C)C
8    -2.482     0.264    -0.344
6    -1.334    -0.587    -0.192
6    -0.813    -0.607     1.260
6     0.684    -0.253     1.108
6     0.667     0.802    -0.019
6    -0.087    -0.143    -1.014
6     0.817    -1.402    -1.009
6     1.367    -1.446     0.444
6     2.087     1.207    -0.459
6    -0.083     2.078     0.339
O[C@@H]1C[C@@H](O)[C@@H](C(=O)C1)O
8     1.993     0.961     1.012
6     1.636     0.894    -0.361
6     0.284     1.637    -0.529
6    -0.855     0.949     0.263
8    -2.059     1.631    -0.023
6    -0.989    -0.461    -0.312
6     0.381    -1.188    -0.255
8     0.529    -2.299     0.239
6     1.610    -0.565    -0.843
8    -2.015    -1.242     0.300
O[C@@H]1CO[C@H]2[C@@H](C1)OCC2
8    -1.917     0.856     0.951
6    -1.865     0.028    -0.219
6    -1.388    -1.387     0.101
8     0.003    -1.378     0.478
6     0.875    -0.908    -0.553
6     0.487     0.492    -0.982
6    -0.981     0.664    -1.279
8     0.850     1.295     0.166
6     2.058     0.730     0.731
6     2.231    -0.649     0.077
O[C@@H]1CO[C@H]([C@H]([C@H]1O)O)O
8     2.599     0.955     0.066
6     1.268     0.601    -0.325
6     0.313     1.726    -0.125
8    -1.031     1.320    -0.335
6    -1.424     0.233     0.547
6    -0.579    -0.980     0.315
6     0.889    -0.567     0.499
8     1.698    -1.706     0.212
8    -0.848    -1.398    -0.983
8    -2.769     0.068     0.355
O[C@@H]1CO[C@H]([C@H]([C@H]1O)O)C
8    -2.532     0.971     0.041
6    -1.180     0.616     0.335
6    -0.233     1.749     0.009
8     1.091     1.336     0.311
6     1.516     0.276    -0.573
6     0.661    -0.958    -0.340
6    -0.805    -0.594    -0.512
8    -1.668    -1.702    -0.263
8     0.892    -1.464     0.964
6     2.993     0.055    -0.323
O[C@@H]1CO[C@H]([C@H]([C@@H]1O)O)O
8    -2.062     0.864    -0.677
6    -1.291     0.726     0.539
6    -0.206     1.766     0.601
8     0.715     1.619    -0.506
6     1.408     0.353    -0.466
6     0.391    -0.781    -0.519
6    -0.651    -0.666     0.580
8    -1.611    -1.716     0.357
8     1.041    -2.047    -0.427
8     2.178     0.229     0.702
O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)O
8    -2.723    -0.746     0.323
6    -1.408    -0.637    -0.257
6    -0.533    -1.782     0.258
8     0.862    -1.625    -0.112
6     1.460    -0.381     0.276
6     0.678     0.871    -0.122
6    -0.830     0.727     0.108
8    -1.503     1.743    -0.668
8     1.136     1.982     0.683
8     2.703    -0.452    -0.424
O[C@@H]1CO[C@@H]([C@H]([C@H]1O)O)O
8    -2.238     1.406    -0.055
6    -1.085     0.670     0.381
6     0.102     1.624     0.460
8     1.316     0.948     0.828
6     1.681    -0.070    -0.103
6     0.576    -1.126    -0.158
6    -0.762    -0.496    -0.527
8    -1.789    -1.498    -0.529
8     0.505    -1.756     1.116
8     1.823     0.448    -1.399
O[C@@H]1CO[C@@H]([C@@H]([C@H]1O)[NH3+])O
8     2.608     0.612     0.436
6     1.356     0.509    -0.234
6     0.480     1.731     0.039
8    -0.750     1.603    -0.701
6    -1.550     0.495    -0.310
6    -0.756    -0.794    -0.513
6     0.607    -0.759     0.173
8     1.335    -1.954    -0.128
7    -1.541    -1.949     0.008
8    -1.947     0.558     1.021
O[C@@H]1CO[C@@H]([C@@H]([C@H]1O)O)O
8    -2.588    -0.437     0.466
6    -1.402    -0.400    -0.256
6    -0.619    -1.759    -0.023
8     0.565    -1.619    -0.730
6     1.528    -0.616    -0.336
6     0.781     0.743    -0.457
6    -0.566     0.753     0.229
8    -1.218     1.978    -0.150
8     1.629     1.805    -0.006
8     1.820    -0.767     1.052
O[C@@H]1CN[C@]2([C@@H]1CCC2)C
8     2.589     0.424     0.289
6     1.427    -0.411     0.266
6     1.089    -0.972    -1.085
7    -0.365    -1.153    -0.990
6    -0.957    -0.510     0.204
6     0.184     0.299     0.773
6    -0.051     1.742     0.284
6    -1.218     1.704    -0.661
6    -2.020     0.497    -0.187
6    -1.477    -1.570     1.174
O[C@@H]1CCc2c1cccc2
8    -2.202    -1.429    -0.370
6    -1.611    -0.359     0.392
6    -2.046     1.041    -0.071
6    -0.819     1.953     0.058
6     0.340     0.980     0.008
6    -0.114    -0.334     0.202
6     0.756    -1.415     0.225
6     2.115    -1.202     0.019
6     2.595     0.083    -0.179
6     1.716     1.156    -0.161
O[C@@H]1CC[C@H]2C[C@@H]1C2(C)C
8     1.876    -1.391    -0.130
6     1.394    -0.148    -0.642
6     1.612     1.019     0.377
6     0.334     1.419     1.155
6    -0.923     1.115     0.350
6    -0.625     1.226    -1.168
6    -0.076    -0.227    -1.051
6    -1.062    -0.427     0.155
6    -0.690    -1.320     1.332
6    -2.464    -0.803    -0.334
O[C@@H]1C=Nc2c1cccc2
8    -2.249    -1.242    -0.598
6    -1.576    -0.532     0.448
6    -1.902     0.970     0.263
7    -0.865     1.704    -0.004
6     0.272     0.842    -0.027
6    -0.073    -0.485     0.238
6     0.898    -1.475     0.292
6     2.231    -1.100     0.059
6     2.568     0.226    -0.213
6     1.587     1.222    -0.259
OCC#Cc1ccccc1
8     4.153     0.072     0.718
6     3.485    -0.147    -0.502
6     2.025    -0.011    -0.401
6     0.831     0.067    -0.289
6    -0.592     0.056    -0.136
6    -1.336     1.245    -0.065
6    -2.715     1.166     0.107
6    -3.342    -0.048     0.208
6    -2.627    -1.261     0.147
6    -1.261    -1.165    -0.027
OC1Cc2c(C1)cccc2
8     2.380     0.037    -1.106
6     2.129    -0.045     0.289
6     1.254     1.178     0.639
6    -0.126     0.690     0.281
6    -0.158    -0.712     0.274
6     1.212    -1.228     0.592
6    -1.326    -1.377    -0.019
6    -2.456    -0.668    -0.308
6    -2.430     0.711    -0.281
6    -1.269     1.402     0.008
OC1C(=O)NC(=O)NC1=O
8     2.370     0.014    -0.322
6     1.185     0.019     0.432
6     0.418    -1.273     0.123
8     0.997    -2.326     0.008
7    -0.925    -1.177    -0.070
6    -1.664    -0.028    -0.029
8    -2.872    -0.041    -0.100
7    -0.971     1.165     0.049
6     0.380     1.285     0.102
8     0.925     2.361    -0.039
OC1=C[C@H]2[C@@H](C1)C=C(C2)O
8     3.223     0.004    -0.711
6     2.009    -0.029    -0.138
6     1.359    -1.113     0.306
6    -0.003    -0.775     0.835
6    -0.010     0.788     0.821
6     1.223     1.244    -0.020
6    -1.350     1.126     0.248
6    -2.003     0.028    -0.157
6    -1.201    -1.233    -0.052
8    -3.241    -0.031    -0.673
OC1=C[C+](O)CC(C1)(C)C
8    -1.418    -2.337    -0.041
6    -0.832    -1.220     0.095
6    -1.519    -0.001    -0.040
6    -0.834     1.219     0.095
8    -1.421     2.335    -0.041
6     0.631     1.225     0.435
6     1.387     0.001     0.020
6     0.632    -1.225     0.435
6     1.516     0.001    -1.538
6     2.800     0.002     0.606
OC1=CC(=O)CC(C1)(C)C
8     2.054     1.847    -0.105
6     1.176     0.869     0.086
6     1.498    -0.456     0.102
6     0.422    -1.422     0.149
8     0.591    -2.624    -0.132
6    -0.946    -0.946     0.581
6    -1.326     0.406    -0.014
6    -0.209     1.396     0.340
6    -2.651     0.881     0.604
6    -1.488     0.307    -1.530
OB1OCc2c1cccc2
8     2.531    -1.327     0.013
5     1.565    -0.387    -0.008
8     1.933     0.952     0.015
6     0.754     1.800    -0.001
6    -0.418     0.854    -0.021
6     0.011    -0.475    -0.030
6    -0.943    -1.504    -0.012
6    -2.294    -1.173     0.015
6    -2.693     0.162     0.019
6    -1.772     1.184     0.002
O=c1sc2c(s1)sc(=S)[nH]2
8     3.857     0.192    -0.061
6     2.662     0.129    -0.027
16     1.624     1.590     0.039
6     0.137     0.685     0.008
6     0.209    -0.664     0.015
16     1.767    -1.419     0.003
16    -1.377    -1.365     0.022
6    -2.116     0.218     0.005
16    -3.768     0.441    -0.027
7    -1.155     1.190    -0.016
O=c1sc2c([nH]1)cccc2
8     3.027     0.636     0.002
6     1.840     0.406     0.003
16     1.153    -1.231    -0.008
6    -0.463    -0.603     0.013
6    -0.452     0.794    -0.001
7     0.821     1.318     0.004
6    -1.668     1.497    -0.001
6    -2.850     0.751    -0.011
6    -2.836    -0.625    -0.001
6    -1.639    -1.318     0.013
O=c1oc2c([nH]1)cccc2
8    -3.076     0.012    -0.018
6    -1.869     0.063    -0.003
8    -1.074    -1.075     0.014
6     0.246    -0.651     0.017
6     0.274     0.737     0.013
7    -1.045     1.144     0.003
6     1.478     1.437     0.002
6     2.645     0.652    -0.006
6     2.595    -0.732    -0.017
6     1.379    -1.424    -0.005
O=c1ccnc2n1ncs2
8     2.255    -1.575    -0.009
6     1.658    -0.513     0.005
6     2.196     0.809    -0.002
6     1.407     1.904    -0.010
7     0.045     1.887     0.006
6    -0.474     0.691     0.008
7     0.239    -0.479     0.016
7    -0.495    -1.654     0.006
6    -1.754    -1.370    -0.008
16    -2.169     0.323    -0.004
O=c1cccc2n1CCS2
8     2.144    -1.672     0.053
6     1.617    -0.538     0.016
6     2.283     0.714    -0.034
6     1.598     1.886    -0.059
6     0.192     1.896    -0.046
6    -0.460     0.705     0.002
7     0.238    -0.476     0.016
6    -0.565    -1.700     0.077
6    -1.980    -1.322    -0.290
16    -2.179     0.427     0.091
O=c1ccc2c([nH]1)[nH]nc2
8    -2.982     0.731     0.034
6    -1.833     0.175    -0.015
6    -1.642    -1.238    -0.010
6    -0.371    -1.849    -0.000
6     0.785    -0.907     0.007
6     0.484     0.568    -0.038
7    -0.773     1.005    -0.018
7     1.649     1.281    -0.002
7     2.805     0.410     0.026
6     2.256    -0.867     0.003
O=c1[nH]sc2c1cccc2
8    -1.710    -2.134    -0.054
6    -1.234    -0.995     0.004
7    -1.996     0.149     0.026
16    -1.103     1.627     0.005
6     0.390     0.743    -0.002
6     0.179    -0.630     0.028
6     1.266    -1.503     0.052
6     2.538    -0.980     0.020
6     2.733     0.399    -0.038
6     1.678     1.291    -0.035
O=c1[nH]nnc2n1cnc2
8    -1.453    -2.005     0.001
6    -1.082    -0.876    -0.001
7    -1.892     0.238    -0.026
7    -1.494     1.552     0.008
7    -0.270     1.843     0.018
6     0.652     0.836    -0.003
7     0.268    -0.497     0.011
6     1.415    -1.241     0.018
7     2.470    -0.461    -0.007
6     2.021     0.831    -0.020
O=c1[nH]cnc2c1nn[nH]2
8    -1.808    -1.830     0.013
6    -1.224    -0.769    -0.007
7    -1.948     0.453    -0.066
6    -1.370     1.715     0.060
7    -0.075     1.933     0.027
6     0.648     0.791    -0.027
6     0.186    -0.501     0.002
7     1.244    -1.364     0.031
7     2.346    -0.668     0.005
7     2.007     0.676    -0.036
O=c1[nH]cnc2c1nc[nH]2
8    -1.812    -1.787    -0.062
6    -1.187    -0.716     0.011
7    -1.882     0.495     0.011
6    -1.294     1.725     0.002
7     0.009     1.932     0.005
6     0.703     0.766     0.007
6     0.200    -0.508     0.080
7     1.230    -1.453     0.054
6     2.313    -0.741    -0.019
7     2.083     0.616    -0.068
O=c1[nH]cnc2c1cn[nH]2
8    -1.880    -1.783     0.023
6    -1.254    -0.735     0.003
7    -1.948     0.507    -0.028
6    -1.291     1.721    -0.006
7     0.002     1.890     0.014
6     0.694     0.710     0.005
6     0.157    -0.562    -0.005
6     1.285    -1.405    -0.016
7     2.408    -0.724    -0.013
7     2.036     0.596     0.018
O=c1[nH]cnc2c1ccs2
8     2.321     1.605    -0.016
6     1.615     0.614     0.011
7     2.191    -0.691    -0.039
6     1.413    -1.847     0.016
7     0.113    -1.843     0.022
6    -0.465    -0.600     0.007
6     0.183     0.595     0.035
6    -0.709     1.705     0.031
6    -1.996     1.351    -0.011
16    -2.180    -0.375    -0.018
O=c1[nH]cnc2c1cc[nH]2
8    -1.930     1.719     0.015
6    -1.236     0.693     0.003
7    -1.873    -0.562    -0.023
6    -1.210    -1.763     0.013
7     0.099    -1.871     0.002
6     0.750    -0.671     0.000
6     0.188     0.595    -0.014
6     1.268     1.533    -0.007
6     2.410     0.803    -0.000
7     2.117    -0.551     0.008
O=c1[nH]cnc2c1[nH]cn2
8     1.951     1.678    -0.043
6     1.274     0.658     0.007
7     1.870    -0.620     0.038
6     1.151    -1.780     0.003
7    -0.138    -1.887    -0.026
6    -0.787    -0.679    -0.002
6    -0.138     0.536     0.028
7    -1.137     1.490     0.024
6    -2.296     0.811    -0.002
7    -2.141    -0.510    -0.017
O=c1[nH]cnc2c1[nH]cc2
8    -1.798    -1.792     0.005
6    -1.175    -0.711    -0.001
7    -1.866     0.496    -0.013
6    -1.285     1.714    -0.013
7     0.019     1.925     0.013
6     0.773     0.776     0.017
6     0.220    -0.492     0.015
7     1.228    -1.406    -0.002
6     2.420    -0.721    -0.012
6     2.164     0.638    -0.009
O=c1[nH]cc2c(n1)occ2
8     2.922    -0.622    -0.053
6     1.755    -0.217    -0.001
7     1.504     1.174     0.012
6     0.249     1.707     0.019
6    -0.816     0.856     0.024
6    -0.500    -0.526     0.042
7     0.677    -1.080     0.037
8    -1.636    -1.268     0.016
6    -2.704    -0.340    -0.052
6    -2.241     0.928    -0.039
O=c1[nH]c2c([nH]1)cccc2
8     3.138    -0.002     0.006
6     1.909    -0.018     0.000
7     1.079    -1.095    -0.001
6    -0.250    -0.687    -0.007
6    -0.257     0.701    -0.007
7     1.088     1.110    -0.001
6    -1.439     1.419    -0.005
6    -2.625     0.679     0.011
6    -2.617    -0.698     0.003
6    -1.429    -1.411    -0.002
O=c1[nH][se]c2c1cccc2
8    -0.316    -2.907    -0.016
6     0.004    -1.720    -0.003
7     1.294    -1.261    -0.022
34     1.461     0.620     0.005
6    -0.420     0.665     0.007
6    -0.958    -0.612     0.025
6    -2.334    -0.777     0.029
6    -3.147     0.327     0.008
6    -2.599     1.596    -0.027
6    -1.239     1.787    -0.024
O=c1[nH][nH]c2c1cccn2
8    -2.466     1.201    -0.054
6    -1.574     0.359    -0.015
7    -1.797    -1.013    -0.006
7    -0.585    -1.735     0.080
6     0.402    -0.788     0.000
6    -0.135     0.492     0.031
6     0.741     1.564     0.071
6     2.089     1.290     0.029
6     2.554    -0.040    -0.054
7     1.702    -1.091    -0.065
O=c1[nH][nH]c2c1cccc2
8     2.375     1.298     0.025
6     1.535     0.378    -0.012
7     1.838    -0.944    -0.057
7     0.689    -1.762     0.046
6    -0.384    -0.879     0.001
6     0.077     0.432     0.004
6    -0.809     1.513    -0.005
6    -2.163     1.237    -0.005
6    -2.616    -0.092    -0.000
6    -1.751    -1.163    -0.004
O=[P@H]1C=Cc2c1cccc2
8     2.384    -1.128    -0.655
15     1.599    -0.324     0.313
6     1.631     1.479     0.074
6     0.370     1.965    -0.063
6    -0.690     0.916    -0.002
6    -0.200    -0.381     0.212
6    -1.051    -1.476     0.243
6    -2.406    -1.269     0.022
6    -2.900     0.002    -0.205
6    -2.053     1.102    -0.216
O=[P@@H]1N[C@H]2[C@H](N1)CCCC2
8     3.124    -0.002     0.464
15     1.862    -0.005    -0.292
7     0.778     1.235    -0.027
6    -0.587     0.707    -0.283
6    -0.571    -0.697     0.294
7     0.767    -1.221    -0.022
6    -1.770    -1.460    -0.215
6    -3.021    -0.743     0.267
6    -3.043     0.722    -0.136
6    -1.773     1.472     0.266
O=[P@@H]1C=Cc2c1cccc2
8    -2.439     1.100     0.620
15    -1.596     0.311    -0.315
6    -1.608    -1.492    -0.123
6    -0.346    -1.925     0.083
6     0.695    -0.899     0.058
6     0.196     0.393    -0.139
6     1.041     1.484    -0.201
6     2.415     1.267    -0.043
6     2.905     0.000     0.151
6     2.067    -1.096     0.200
O=S1(=O)OCCC=C2N1C2
8    -0.967     0.080     1.453
16    -0.976    -0.080     0.035
8    -2.224    -0.097    -0.638
8    -0.269    -1.408    -0.364
6     0.999    -1.808     0.276
6     2.201    -1.076    -0.287
6     2.317     0.371     0.166
6     1.296     1.165    -0.085
7     0.006     1.015    -0.718
6     0.395     2.277     0.073
O=S1(=O)NC[C@H]2[N@@]1CCC2
8     1.648     1.212    -0.737
16     1.138     0.145     0.063
8     1.869    -0.243     1.224
7     0.834    -1.224    -0.867
6    -0.559    -1.689    -0.724
6    -1.140    -0.895     0.449
7    -0.420     0.413     0.456
6    -1.240     1.328    -0.448
6    -2.659     1.014     0.044
6    -2.610    -0.488     0.340
O=S1(=O)N=C[C@@H]2[C@H]1C=NO2
8     1.716    -1.232    -0.746
16     1.248    -0.120     0.027
8     2.130     0.401     1.037
7     0.767     1.056    -0.972
6    -0.432     1.508    -0.661
6    -1.144     0.897     0.571
6    -0.382    -0.450     0.824
6    -1.311    -1.419     0.078
7    -2.406    -0.841    -0.299
8    -2.459     0.482     0.157
O=S1(=O)C=Cc2c1ccs2
8     2.171     0.503    -1.241
16     1.542     0.123    -0.002
8     2.188     0.547     1.212
6     1.253    -1.655     0.034
6    -0.073    -1.899     0.022
6    -0.867    -0.676    -0.013
6    -0.168     0.503    -0.007
6    -0.967     1.666     0.016
6    -2.291     1.323     0.008
16    -2.551    -0.370    -0.006
O=C[O-][H][n+]1ccccc1
8    -3.122    -0.868     0.502
6    -3.084     0.142    -0.208
8    -2.073     0.919    -0.364
1    -0.848     0.486    -0.101
7     0.327     0.222    -0.025
6     1.200     1.211     0.223
6     2.564     0.965     0.268
6     3.052    -0.329     0.048
6     2.114    -1.337    -0.220
6     0.764    -1.020    -0.255
O=C[O-][H+][N]1=CC=CC=C1
8    -2.654    -1.096     0.023
6    -2.987     0.082     0.032
8    -2.187     1.092    -0.021
1    -1.073     0.767    -0.042
7     0.277     0.404    -0.035
6     1.288     1.289     0.002
6     2.615     0.884     0.037
6     2.901    -0.485     0.026
6     1.848    -1.395    -0.015
6     0.550    -0.906    -0.040
O=CO[H][N]1=CC=CC=C1
8     2.783    -1.060    -0.058
6     3.045     0.119     0.009
8     2.174     1.061     0.045
1     1.077     0.599     0.024
7    -0.272     0.285     0.010
6    -0.673    -0.979     0.040
6    -2.008    -1.339     0.027
6    -2.992    -0.361    -0.003
6    -2.549     0.950    -0.033
6    -1.200     1.226    -0.037
O=CC#Cc1ccccc1
8     4.121     0.415     0.423
6     3.455    -0.285    -0.265
6     2.011    -0.288    -0.271
6     0.837    -0.212    -0.174
6    -0.591    -0.093    -0.067
6    -1.379    -1.200     0.071
6    -2.755    -1.061     0.176
6    -3.324     0.172     0.120
6    -2.552     1.267    -0.033
6    -1.191     1.147    -0.120
O=C1[C@@H]2CNC[C@H]1CNC2
8    -0.779     2.156     0.008
6    -0.392     1.003     0.008
6    -0.032     0.235     1.242
6     1.521     0.051     1.179
7     1.826    -0.717    -0.024
6     1.475     0.016    -1.232
6    -0.072     0.229    -1.241
6    -0.893    -1.096    -1.231
7    -1.633    -1.161     0.038
6    -0.794    -1.119     1.248
O=C1[C@@H]2CCS[C@@H]2C1(Cl)Cl
8     0.570    -1.975    -1.321
6     0.260    -1.298    -0.393
6    -0.837    -1.346     0.674
6    -2.248    -1.449     0.110
6    -2.528    -0.124    -0.599
16    -1.891     1.157     0.513
6    -0.503     0.144     1.027
6     0.750     0.084     0.084
17     2.247    -0.082     1.015
17     0.937     1.279    -1.189
O=C1[C@@H]2CCC[C@H]1CNC2
8    -2.041    -1.124    -0.014
6    -0.951    -0.590    -0.013
6    -0.253    -0.159     1.239
6    -0.304     1.377     1.277
6     0.279     2.012     0.020
6    -0.312     1.399    -1.247
6    -0.241    -0.136    -1.246
6     1.184    -0.750    -1.327
7     1.853    -0.732     0.005
6     1.157    -0.802     1.310
O=C1O[C@@H]2[C@@H]3[C@H]1C[C@H](C2)C3
8    -2.576    -0.495     0.156
6    -1.447    -0.147    -0.059
8    -1.078     1.147     0.076
6     0.331     1.267    -0.259
6     0.643     0.073    -1.170
6    -0.272    -0.957    -0.482
6     0.588    -1.372     0.751
6     1.766    -0.401     0.711
6     1.202     0.998     0.988
6     2.057    -0.329    -0.787
O=C1O[BH-]2[NH+](C1)CC(=O)O2
8     2.754    -0.266     0.967
6     1.798    -0.016     0.276
8     1.380    -0.780    -0.720
5     0.057    -0.368    -1.219
7    -0.059     1.207    -0.685
6     0.916     1.200     0.453
6    -1.472     1.259    -0.187
6    -1.811    -0.158     0.231
8    -2.714    -0.468     0.953
8    -0.980    -1.010    -0.358
O=C1OCc2c1cccc2
8     2.273     1.330     0.029
6     1.488     0.406    -0.004
8     1.925    -0.867    -0.001
6     0.800    -1.796    -0.022
6    -0.404    -0.903    -0.001
6     0.024     0.407    -0.020
6    -0.873     1.471    -0.030
6    -2.222     1.167    -0.007
6    -2.651    -0.154     0.024
6    -1.753    -1.213     0.022
O=C1OC[C@H]2[C@H]1CCC=C2
8    -2.284     1.318    -0.038
6    -1.512     0.392     0.063
8    -1.924    -0.894     0.060
6    -0.762    -1.795     0.109
6     0.368    -0.902    -0.405
6    -0.025     0.403     0.253
6     0.820     1.561    -0.259
6     2.282     1.244     0.137
6     2.635    -0.230     0.165
6     1.800    -1.237    -0.092
O=C1OC[C@@H]2[C@@H]1CCC=C2
8    -2.317     1.317    -0.045
6    -1.521     0.416    -0.047
8    -1.929    -0.882    -0.021
6    -0.772    -1.785    -0.139
6     0.358    -0.932     0.404
6    -0.018     0.421    -0.166
6     0.886     1.528     0.358
6     2.305     1.245    -0.194
6     2.632    -0.241    -0.193
6     1.787    -1.231     0.065
O=C1OCC2=C1CCCC2
8    -2.287     1.338    -0.067
6    -1.511     0.407    -0.023
8    -1.962    -0.885     0.006
6    -0.822    -1.794     0.072
6     0.364    -0.870     0.052
6    -0.040     0.398    -0.000
6     0.878     1.589    -0.030
6     2.308     1.130     0.334
6     2.691    -0.160    -0.387
6     1.792    -1.303     0.063
O=C1N[C@H]2CC[C@@H]1C(=O)N2
8    -2.153     1.356     0.021
6    -1.235     0.534     0.075
7    -1.197    -0.542     0.878
6    -0.006    -1.402     0.769
6     0.023    -1.928    -0.676
6     0.029    -0.718    -1.630
6     0.001     0.594    -0.795
6     1.222     0.542     0.093
8     2.155     1.353     0.030
7     1.165    -0.514     0.919
O=C1N[C@@H]2[C@H](N1)NC(=O)N2
8    -3.001     0.020     0.774
6    -1.914     0.025     0.200
7    -1.110     1.104     0.004
6     0.026     0.809    -0.845
6    -0.025    -0.765    -0.871
7    -1.311    -1.060    -0.334
7     1.093    -1.090    -0.010
6     1.914    -0.035     0.207
8     3.012    -0.076     0.753
7     1.315     1.081    -0.282
O=C1N[C@@H]2[C@@](C1)(C)OC2=O
8     2.867    -0.647     0.343
6     1.752    -0.247     0.058
7     0.901    -0.873    -0.769
6    -0.387    -0.217    -0.980
6    -0.277     1.054    -0.076
6     1.080     1.013     0.584
6    -0.787     2.393    -0.541
8    -1.313     0.415     0.850
6    -1.471    -0.659     0.026
8    -2.275    -1.509     0.177
O=C1NCc2c1cccc2
8    -2.328     1.303     0.077
6    -1.523     0.350    -0.010
7    -1.906    -0.945    -0.028
6    -0.767    -1.860    -0.003
6     0.400    -0.917    -0.022
6    -0.072     0.377    -0.058
6     0.783     1.463    -0.075
6     2.134     1.208    -0.002
6     2.610    -0.094     0.059
6     1.759    -1.160     0.041
O=C1NC[C@@H]2[C@H]1CCCC2
8     1.829    -1.529    -0.397
6     1.316    -0.476    -0.080
7     1.740     0.783    -0.444
6     0.995     1.849     0.243
6    -0.320     1.147     0.602
6     0.140    -0.290     0.870
6    -0.951    -1.366     0.795
6    -1.852    -1.197    -0.421
6    -2.444     0.200    -0.437
6    -1.350     1.256    -0.526
O=C1NCNC(=O)C1(C)C
8    -2.300    -0.561    -0.414
6    -1.261     0.023    -0.139
7    -1.201     1.384    -0.112
6     0.015     2.158     0.198
7     1.226     1.365    -0.057
6     1.263     0.002    -0.142
8     2.286    -0.587    -0.443
6    -0.006    -0.755     0.212
6    -0.001    -1.010     1.736
6    -0.021    -2.096    -0.527
O=C1NCCn2c1ccc2
8     1.716     1.815     0.114
6     1.193     0.696     0.024
7     1.929    -0.441    -0.039
6     1.371    -1.753    -0.353
6     0.015    -1.939     0.329
7    -0.798    -0.754     0.068
6    -0.254     0.521     0.001
6    -1.293     1.425    -0.112
6    -2.483     0.679    -0.094
6    -2.155    -0.652     0.018
O=C1NCCc2c1[nH]nc2
8     1.551    -1.913     0.221
6     1.178    -0.777     0.011
7     2.030     0.292    -0.061
6     1.546     1.639    -0.415
6     0.277     2.005     0.331
6    -0.691     0.890     0.144
6    -0.235    -0.378    -0.079
7    -1.326    -1.189    -0.210
7    -2.470    -0.482    -0.094
6    -2.082     0.777     0.138
O=C1NCC(=O)N(CN1)C
8    -2.747    -0.086    -0.786
6    -1.683    -0.032    -0.127
7    -1.042    -1.195     0.187
6     0.219    -1.344     0.933
6     1.302    -0.616     0.129
8     2.133    -1.215    -0.558
7     1.201     0.733     0.142
6     0.127     1.390     0.876
7    -1.195     1.158     0.298
6     2.059     1.523    -0.751
O=C1NC=[NH+]C(=O)C1(C)C
8     2.367     0.540    -0.153
6     1.292    -0.031    -0.052
7     1.215    -1.396    -0.020
6    -0.000    -2.113     0.113
7    -1.201    -1.400    -0.091
6    -1.289    -0.038    -0.038
8    -2.368     0.525    -0.103
6     0.000     0.761     0.066
6     0.022     1.456     1.439
6    -0.039     1.806    -1.057
O=C1NC=NC21CCCC2
8    -0.770     2.006     0.090
6    -0.931     0.809     0.009
7    -2.142     0.155     0.042
6    -1.882    -1.212    -0.025
7    -0.660    -1.558    -0.110
6     0.118    -0.299    -0.056
6     1.118    -0.216    -1.247
6     2.377     0.435    -0.623
6     2.469    -0.327     0.697
6     1.026    -0.226     1.203
O=C1NC=C2C1=CNC2=O
8    -2.874     0.704    -0.017
6    -1.799     0.129     0.012
7    -1.692    -1.301     0.022
6    -0.347    -1.729    -0.022
6     0.424    -0.570    -0.017
6    -0.424     0.570     0.017
6     0.347     1.729     0.022
7     1.692     1.301    -0.022
6     1.799    -0.129    -0.012
8     2.874    -0.704     0.017
O=C1NC(=O)c2c1scc2
8    -0.689     2.604     0.016
6    -0.714     1.390     0.010
7    -1.899     0.621     0.019
6    -1.626    -0.767    -0.003
8    -2.455    -1.646    -0.046
6    -0.141    -0.865     0.032
6     0.372     0.404    -0.007
16     2.087     0.406    -0.032
6     2.115    -1.341     0.027
6     0.827    -1.904     0.045
O=C1NC(=O)c2c1csc2
8    -1.831     2.256     0.020
6    -1.332     1.156     0.003
7    -2.067    -0.041     0.025
6    -1.272    -1.183     0.001
8    -1.702    -2.319    -0.040
6     0.119    -0.683     0.019
6     0.097     0.727    -0.025
6     1.352     1.293    -0.072
16     2.542     0.018     0.008
6     1.366    -1.226     0.051
O=C1NC(=O)[C@@H]2[C@H]1CNC2
8     2.633    -0.231     0.074
6     1.433    -0.265    -0.052
7     0.615    -1.293     0.436
6    -0.690    -1.210    -0.035
8    -1.547    -2.047     0.151
6    -0.835     0.075    -0.828
6     0.546     0.752    -0.742
6     0.328     2.046     0.129
7    -0.957     1.767     0.767
6    -1.830     1.084    -0.174
O=C1NC(=O)C(=N)C(=O)N1
8     2.853     0.139     0.010
6     1.647     0.071    -0.017
7     0.974    -1.113     0.013
6    -0.373    -1.296     0.012
8    -0.859    -2.423     0.011
6    -1.177    -0.077     0.016
7    -2.485    -0.032    -0.048
6    -0.512     1.222     0.007
8    -1.109     2.295     0.046
7     0.855     1.201    -0.058
O=C1NC(=O)C(=C)C(=O)N1
8    -2.829    -0.161    -0.007
6    -1.615    -0.109     0.011
7    -0.821    -1.252     0.013
6     0.562    -1.232     0.004
8     1.191    -2.276    -0.013
6     1.231     0.102    -0.017
6     2.573     0.071     0.021
6     0.401     1.317    -0.006
8     0.829     2.460    -0.004
7    -0.959     1.098     0.004
O=C1Cc2c(O1)cccc2
8     3.114    -0.043     0.010
6     1.924     0.085     0.009
6     1.084     1.357     0.021
6    -0.308     0.795    -0.022
6    -0.227    -0.581    -0.021
8     1.106    -1.024    -0.018
6    -1.310    -1.418     0.009
6    -2.555    -0.793     0.025
6    -2.678     0.579     0.005
6    -1.552     1.397    -0.014
O=C1Cc2c(N1)cccc2
8     3.187     0.043     0.023
6     1.961    -0.014    -0.001
6     1.124    -1.292    -0.038
6    -0.282    -0.761     0.000
6    -0.226     0.633     0.003
7     1.113     1.044    -0.009
6    -1.362     1.422    -0.008
6    -2.588     0.758    -0.004
6    -2.666    -0.623     0.015
6    -1.504    -1.399     0.013
O=C1C[C@H]2C([C@@H]1CC2)(C)C
8    -2.498     0.350     0.392
6    -1.358     0.090     0.071
6    -0.842    -0.149    -1.348
6     0.654    -0.334    -1.118
6     0.943     0.617     0.065
6    -0.150    -0.026     0.993
6     0.225    -1.539     0.931
6     0.832    -1.730    -0.485
6     0.655     2.095    -0.235
6     2.369     0.509     0.605
O=C1C[C@@H]2N1CC(S2)(C)C
8    -2.806     1.016    -0.465
6    -2.032     0.226     0.003
6    -1.905    -1.305     0.064
6    -0.479    -1.025     0.624
7    -0.807     0.427     0.641
6     0.217     1.343     0.136
6     1.547     0.526     0.016
16     0.972    -1.171    -0.456
6     2.435     1.069    -1.099
6     2.302     0.439     1.346
O=C1C[C@@H]2CCC[C@H](C1)N2
8     2.506    -0.040     0.644
6     1.485    -0.012    -0.022
6     0.867     1.282    -0.478
6    -0.661     1.235    -0.596
6    -1.373     1.252     0.757
6    -1.132    -0.029     1.556
6    -1.423    -1.257     0.707
6    -0.707    -1.194    -0.645
6     0.823    -1.269    -0.522
7    -1.044     0.039    -1.384
O=C1C[C@@H]2C([C@H]1CC2)(C)C
8    -2.492    -0.325     0.398
6    -1.360    -0.020     0.084
6    -0.860     0.247    -1.335
6     0.662     0.331    -1.123
6     0.899    -0.660     0.053
6    -0.142     0.053     0.998
6     0.340     1.539     0.951
6     0.934     1.704    -0.475
6     0.521    -2.105    -0.283
6     2.327    -0.657     0.598
O=C1COc2c1cccc2
8    -2.352     1.360    -0.044
6    -1.552     0.444     0.015
6    -1.941    -1.061     0.057
8    -0.651    -1.771    -0.034
6     0.351    -0.840     0.006
6    -0.100     0.473     0.030
6     0.802     1.541     0.018
6     2.152     1.239     0.002
6     2.587    -0.094    -0.013
6     1.701    -1.154    -0.010
O=C1CNc2c1cccc2
8     2.326     1.335    -0.025
6     1.547     0.398    -0.030
6     1.968    -1.098     0.067
7     0.677    -1.784     0.007
6    -0.351    -0.903    -0.020
6     0.114     0.423    -0.013
6    -0.781     1.505     0.028
6    -2.114     1.234     0.037
6    -2.559    -0.098    -0.006
6    -1.712    -1.160    -0.038
O=C1CN2[PH2](O1)OC(=O)C2
8    -3.492    -0.455    -0.075
6    -2.269    -0.268    -0.060
6    -1.262    -1.344     0.093
7    -0.012    -0.628     0.098
15    -0.003     1.017     0.076
8    -1.765     0.951    -0.069
8     1.744     0.957    -0.008
6     2.322    -0.282    -0.034
8     3.495    -0.445    -0.099
6     1.256    -1.341     0.026
O=C1CCc2c1cccc2
8    -2.309    -1.347     0.021
6    -1.573    -0.376    -0.004
6    -2.046     1.086     0.008
6    -0.762     1.941    -0.020
6     0.367     0.936    -0.004
6    -0.106    -0.367    -0.013
6     0.754    -1.461    -0.031
6     2.105    -1.220    -0.002
6     2.597     0.082     0.023
6     1.739     1.173     0.014
O=C1CC[N@@]2N1C=CCC2
8     2.016     1.450     0.302
6     1.423     0.398     0.103
6     1.865    -1.003     0.370
6     0.852    -1.862    -0.393
7    -0.379    -1.004    -0.486
7     0.170     0.328    -0.440
6    -0.736     1.396    -0.395
6    -1.981     1.187    -0.036
6    -2.532    -0.157     0.361
6    -1.332    -1.102     0.667
O=C1CC[C@@]2(C[C@H]1CC2)O
8     2.783    -0.086     0.100
6     1.601    -0.246    -0.093
6     0.894    -1.526     0.188
6    -0.596    -1.436     0.490
6    -1.288    -0.172    -0.033
6    -0.548     0.324    -1.276
6     0.737     0.892    -0.652
6     0.151     1.778     0.511
6    -1.095     1.006     0.966
8    -2.676    -0.379    -0.175
O=C1CC[C@@H]2[C@@H](C1)CCN2
8     3.031     0.571     0.291
6     1.914     0.201    -0.043
6     1.602    -1.266    -0.240
6     0.194    -1.702     0.208
6    -0.810    -0.719    -0.340
6    -0.513     0.679     0.181
6     0.820     1.194    -0.340
6    -1.792     1.444    -0.141
6    -2.857     0.434     0.280
7    -2.226    -0.880     0.041
O=C1CCCc2c1cc[nH]2
8    -1.745     1.839     0.013
6    -1.215     0.726    -0.048
6    -2.065    -0.490    -0.247
6    -1.456    -1.737     0.390
6    -0.057    -2.056    -0.103
6     0.753    -0.763    -0.100
6     0.182     0.501     0.009
6     1.293     1.404     0.116
6     2.438     0.722     0.060
7     2.103    -0.650    -0.080
O=C1CCC[C@H]2N1CCO2
8    -1.458    -1.906    -0.309
6    -1.153    -0.765     0.005
6    -2.173     0.362    -0.026
6    -1.587     1.741     0.256
6    -0.193     1.885    -0.366
6     0.706     0.894     0.372
7     0.127    -0.464     0.387
6     1.205    -1.454     0.172
6     2.434    -0.543     0.056
8     1.918     0.720    -0.383
O=C1CCC[C@H]2N1CCC2
8    -1.288    -2.013    -0.163
6    -1.027    -0.828    -0.024
6    -2.101     0.217    -0.148
6    -1.724     1.615     0.278
6    -0.356     1.927    -0.254
6     0.681     0.995     0.311
7     0.228    -0.404     0.230
6     1.384    -1.323     0.148
6     2.582    -0.393     0.036
6     2.012     0.944    -0.397
O=C1CCC[C@@H]2N1CCO2
8    -1.762     1.787    -0.099
6    -1.228     0.704     0.068
6    -1.978    -0.558     0.440
6    -1.489    -1.825    -0.304
6     0.055    -1.990    -0.260
6     0.710    -0.769     0.383
7     0.088     0.487    -0.027
6     1.096     1.513    -0.315
6     2.349     0.790     0.171
8     2.049    -0.612    -0.015
O=C1CCC[C@@H]2N1CCC2
8    -1.320    -2.009     0.098
6    -1.047    -0.816     0.009
6    -2.126     0.266     0.155
6    -1.672     1.637    -0.303
6    -0.304     1.965     0.290
6     0.692     0.991    -0.298
7     0.217    -0.399    -0.140
6     1.316    -1.355    -0.026
6     2.575    -0.463    -0.116
6     2.073     0.918     0.321
O=C1CCCCCCCN1
8     2.189    -0.334     1.013
6     1.505    -0.115     0.039
6     0.937    -1.253    -0.779
6    -0.300    -1.956    -0.188
6    -1.668    -1.349    -0.514
6    -2.259    -0.421     0.549
6    -1.412     0.754     1.023
6    -1.131     1.846    -0.006
6    -0.041     1.534    -1.022
7     1.245     1.204    -0.386
O=C1CCCCCCC1=C
8    -1.394    -1.494    -0.788
6    -0.839    -0.811     0.056
6     0.241    -1.432     0.919
6     1.600    -1.491     0.229
6     2.310    -0.167     0.007
6     1.587     0.818    -0.917
6     0.875     1.966    -0.239
6    -0.195     1.571     0.790
6    -1.226     0.616     0.247
6    -2.497     0.919    -0.041
O=C1CCCC2=C1CCO2
8    -1.847     1.781     0.010
6    -1.315     0.700     0.048
6    -2.077    -0.591     0.236
6    -1.410    -1.835    -0.344
6     0.034    -1.973     0.147
6     0.685    -0.677     0.033
6     0.134     0.530    -0.060
6     1.198     1.590    -0.200
6     2.456     0.727     0.141
8     2.068    -0.633    -0.012
O=C1CCC2=C1OCCC2
8     2.279     1.317    -0.046
6     1.572     0.350     0.039
6     2.050    -1.110     0.154
6     0.793    -1.973    -0.162
6    -0.331    -0.970    -0.061
6     0.107     0.282     0.041
8    -0.642     1.404     0.092
6    -2.008     1.166    -0.331
6    -2.582    -0.061     0.321
6    -1.779    -1.307    -0.062
O=C1CC2(N1)CCCCC2
8     3.263     0.066    -0.308
6     2.068    -0.012    -0.138
6     0.858    -0.115    -1.022
6    -0.016    -0.027     0.267
7     1.305    -0.031     0.989
6    -0.867    -1.257     0.512
6    -2.110    -1.200    -0.379
6    -2.938     0.038    -0.104
6    -2.082     1.271    -0.331
6    -0.783     1.251     0.451
O=C1CC(=O)OC(O1)(C)C
8     2.332     1.348    -0.003
6     1.256     0.812     0.005
6    -0.018     1.624     0.012
6    -1.287     0.782    -0.014
8    -2.376     1.274     0.001
8    -1.184    -0.520    -0.080
6     0.015    -1.262     0.019
8     1.197    -0.490     0.020
6    -0.031    -2.014     1.284
6     0.105    -2.090    -1.225
O=C1CC(=O)N(C(=O)N1)C
8     2.881     0.194    -0.263
6     1.693     0.150     0.001
6     0.882     1.393     0.349
6    -0.604     1.207     0.060
8    -1.347     2.168    -0.069
7    -1.102    -0.079     0.011
6    -0.326    -1.224     0.059
8    -0.802    -2.333     0.049
7     1.038    -1.041     0.103
6    -2.546    -0.259    -0.226
O=C1C=Cc2c1cccc2
8     2.365    -1.291    -0.005
6     1.592    -0.352     0.010
6     1.950     1.096     0.044
6     0.815     1.827    -0.001
6    -0.361     0.919    -0.047
6     0.092    -0.404    -0.032
6    -0.770    -1.471    -0.009
6    -2.149    -1.192     0.022
6    -2.602     0.109     0.029
6    -1.717     1.188    -0.011
O=C1C=CN2[C@@H](C1)CCC2
8     3.052    -0.568     0.029
6     1.893    -0.159     0.028
6     1.514     1.241    -0.087
6     0.172     1.603     0.033
7    -0.825     0.717    -0.082
6    -0.537    -0.702    -0.402
6     0.754    -1.149     0.210
6    -1.775    -1.425     0.120
6    -2.870    -0.416    -0.102
6    -2.256     0.927     0.257
O=C1C=CCc2c1cno2
8    -1.841    -1.831    -0.004
6    -1.309    -0.738    -0.006
6    -2.105     0.518    -0.035
6    -1.564     1.731     0.012
6    -0.083     2.026     0.032
6     0.664     0.720    -0.002
6     0.137    -0.525     0.029
6     1.273    -1.384     0.028
7     2.381    -0.694    -0.006
8     1.999     0.676    -0.034
O=C1C=CC2(O1)CCCC2
8     2.698     1.040    -0.072
6     1.766     0.275    -0.025
6     1.772    -1.199     0.104
6     0.492    -1.549     0.108
6    -0.446    -0.402     0.003
8     0.473     0.717    -0.125
6    -1.336    -0.176     1.225
6    -2.425     0.738     0.722
6    -2.619     0.380    -0.715
6    -1.429    -0.408    -1.160
O=C1C2CCN(C1=C)CC2
8    -2.075     1.080    -0.004
6    -0.955     0.577    -0.011
6     0.325     1.353    -0.049
6     1.131     0.890    -1.277
6     1.373    -0.634    -1.157
7     0.721    -1.202     0.046
6    -0.684    -0.882     0.001
6    -1.674    -1.783    -0.015
6     1.300    -0.550     1.245
6     1.107     0.991     1.216
O1[SiH-]2(O[SiH-]31NC=[NH+]3)NC=[NH+]2
8    -0.229    -1.076    -0.322
14     1.135    -0.053    -0.529
8     0.230     1.076     0.322
14    -1.135     0.053     0.529
7    -2.435     1.098    -0.225
6    -3.319     0.074    -0.382
7    -2.784    -0.978     0.185
7     2.434    -1.098     0.225
6     3.319    -0.074     0.382
7     2.784     0.978    -0.185
O1CCc2c(C1)cccc2
8    -2.329    -0.552    -0.319
6    -2.330     0.663     0.422
6    -1.165     1.526    -0.043
6     0.118     0.718    -0.053
6     0.080    -0.662     0.028
6    -1.241    -1.380     0.057
6     1.270    -1.384     0.089
6     2.482    -0.735     0.059
6     2.528     0.631    -0.049
6     1.361     1.358    -0.085
O1CCc2[n+]([BH2-]1)cccc2
8    -2.417     0.518     0.244
6    -2.307    -0.726    -0.419
6    -1.125    -1.493     0.140
6     0.151    -0.712     0.065
7     0.082     0.636     0.022
5    -1.366     1.460    -0.089
6     1.220     1.355    -0.027
6     2.468     0.776    -0.048
6     2.554    -0.604    -0.020
6     1.393    -1.342     0.040
Nc1noc2c1cccc2
7    -2.260     1.585     0.006
6    -1.531     0.468     0.004
7    -1.993    -0.814     0.001
8    -0.918    -1.602    -0.007
6     0.220    -0.904    -0.004
6    -0.112     0.507    -0.001
6     0.911     1.554    -0.007
6     2.333     1.165    -0.007
6     2.713    -0.261     0.009
6     1.647    -1.293     0.008
Nc1ncnc2c1nc[nH]2
7    -1.784     1.920    -0.005
6    -1.189     0.740    -0.001
7    -1.975    -0.377    -0.003
6    -1.393    -1.584     0.009
7    -0.101    -1.891     0.001
6     0.661    -0.772    -0.004
6     0.210     0.538     0.000
7     1.287     1.423     0.010
6     2.340     0.638     0.002
7     2.034    -0.698    -0.009
Nc1ncnc2c1cn[nH]2
7    -1.814    -1.932     0.029
6    -1.239    -0.737    -0.011
7    -2.025     0.360     0.003
6    -1.428     1.551     0.004
7    -0.128     1.853    -0.006
6     0.637     0.737    -0.012
6     0.170    -0.569    -0.033
6     1.338    -1.367    -0.031
7     2.427    -0.625     0.015
7     1.989     0.675     0.030
Nc1ncnc2c1cc[nH]2
7     1.880    -1.879    -0.001
6     1.213    -0.697     0.012
7     1.957     0.428    -0.001
6     1.323     1.619    -0.003
7     0.015     1.848    -0.004
6    -0.701     0.710     0.003
6    -0.189    -0.597    -0.003
6    -1.303    -1.503    -0.009
6    -2.420    -0.724     0.002
7    -2.070     0.625     0.004
Nc1ncnc2c1[nH]cc2
7     1.655     2.013     0.003
6     1.194     0.756    -0.000
7     2.002    -0.336     0.002
6     1.482    -1.573     0.003
7     0.177    -1.861     0.002
6    -0.703    -0.830    -0.018
6    -0.253     0.545    -0.006
7    -1.338     1.331    -0.003
6    -2.464     0.564     0.005
6    -2.167    -0.800     0.010
Nc1ncnc2c1[nH+]c[nH]2
7     1.749    -1.928     0.000
6     1.210    -0.706    -0.009
7     1.974     0.369    -0.004
6     1.432     1.582     0.007
7     0.118     1.841     0.005
6    -0.729     0.808    -0.010
6    -0.210    -0.540     0.002
7    -1.236    -1.395     0.013
6    -2.357    -0.644    -0.008
7    -2.044     0.685    -0.000
Nc1nc2c(s1)cccc2
7    -3.087     0.644    -0.006
6    -1.790     0.430     0.009
7    -0.878     1.373     0.003
6     0.373     0.823    -0.000
6     0.422    -0.596     0.005
16    -1.188    -1.219    -0.002
6     1.584    -1.315    -0.000
6     2.786    -0.635     0.001
6     2.805     0.736    -0.005
6     1.618     1.459    -0.001
Nc1nc2c([nH]1)cccc2
7    -3.223     0.010    -0.032
6    -1.901     0.012     0.011
7    -1.151     1.110     0.007
6     0.166     0.662    -0.003
6     0.243    -0.732    -0.013
7    -1.116    -1.160     0.038
6     1.446    -1.438    -0.005
6     2.575    -0.623    -0.017
6     2.543     0.750     0.000
6     1.330     1.416     0.012
Nc1nc2[nH]ncc2cn1
7    -2.994    -0.684     0.012
6    -1.737    -0.232     0.007
7    -0.750    -1.126    -0.031
6     0.462    -0.549    -0.024
7     1.631    -1.191     0.013
7     2.680    -0.318     0.030
6     2.150     0.880    -0.003
6     0.744     0.815    -0.031
6    -0.398     1.656    -0.014
7    -1.615     1.116     0.031
Nc1nc2[nH]cnc2cn1
7    -3.030    -0.580     0.023
6    -1.745    -0.193    -0.001
7    -0.789    -1.149    -0.006
6     0.451    -0.638     0.001
7     1.650    -1.299    -0.014
6     2.627    -0.337    -0.013
7     2.163     0.888     0.024
6     0.774     0.711     0.027
6    -0.295     1.602    -0.015
7    -1.546     1.158    -0.028
Nc1n[nH]c2c1cccc2
7     2.430     1.404    -0.001
6     1.546     0.357    -0.005
7     1.921    -0.932    -0.004
7     0.765    -1.618     0.003
6    -0.349    -0.820     0.012
6     0.115     0.484    -0.001
6    -0.830     1.513     0.003
6    -2.170     1.150     0.005
6    -2.603    -0.166    -0.011
6    -1.675    -1.181    -0.002
Nc1csc2c1cccn2
7    -1.944     2.202    -0.007
6    -1.365     0.959     0.026
6    -2.070    -0.224     0.012
16    -1.046    -1.644    -0.013
6     0.371    -0.649    -0.003
6     0.062     0.730     0.010
6     1.147     1.622    -0.015
6     2.427     1.079    -0.022
6     2.627    -0.320     0.023
7     1.594    -1.181     0.010
Nc1coc2c1cccc2
7     2.451    -1.429     0.018
6     1.586    -0.397    -0.008
6     1.887     0.943     0.002
8     0.713     1.720    -0.000
6    -0.326     0.823    -0.007
6     0.146    -0.485    -0.016
6    -0.780    -1.533    -0.017
6    -2.120    -1.225     0.007
6    -2.547     0.099     0.013
6    -1.655     1.149     0.005
Nc1ccc2c(c1)OCO2
7     3.211     0.639     0.048
6     1.941     0.156     0.012
6     1.655    -1.241    -0.007
6     0.292    -1.668    -0.004
6    -0.688    -0.733    -0.008
6    -0.394     0.630    -0.036
6     0.884     1.098    -0.044
8    -1.551     1.360    -0.046
6    -2.617     0.405     0.136
8    -2.066    -0.904    -0.033
Nc1cc2c(s1)CCCC2
7    -3.222    -0.618     0.113
6    -1.901    -0.434     0.000
6    -0.908    -1.419    -0.132
6     0.423    -0.827    -0.132
6     0.400     0.513    -0.070
16    -1.222     1.149     0.018
6     1.582     1.427     0.052
6     2.849     0.650    -0.231
6     2.847    -0.674     0.402
6     1.728    -1.581    -0.070
Nc1cc(=O)n(c(=O)[nH]1)C
7    -3.009     0.251    -0.050
6    -1.680     0.211     0.016
6    -0.873     1.322     0.069
6     0.540     1.209     0.022
8     1.331     2.162     0.010
7     1.060    -0.096    -0.015
6     0.277    -1.223     0.014
8     0.733    -2.361     0.063
7    -1.075    -1.020    -0.046
6     2.514    -0.245    -0.089
Nc1[nH+]cnc2c1nc[nH]2
7    -1.809    -1.911    -0.017
6    -1.183    -0.753     0.009
7    -1.912     0.396     0.009
6    -1.378     1.621    -0.010
7    -0.091     1.885    -0.011
6     0.658     0.758     0.014
6     0.200    -0.547     0.026
7     1.271    -1.437    -0.003
6     2.317    -0.641    -0.010
7     2.013     0.690    -0.003
Nc1[nH+]cc2c(n1)[nH]cc2
7    -2.966    -0.622     0.000
6    -1.724    -0.220     0.001
7    -1.491     1.137    -0.019
6    -0.259     1.648     0.000
6     0.797     0.753     0.013
6     0.513    -0.627    -0.016
7    -0.735    -1.108     0.026
7     1.679    -1.244    -0.013
6     2.651    -0.316    -0.009
6     2.120     0.904     0.018
N=c1[nH]cnc2c1nn[nH]2
7    -1.832     1.943    -0.002
6    -1.226     0.824    -0.004
7    -1.985    -0.380    -0.006
6    -1.416    -1.613     0.006
7    -0.153    -1.912     0.004
6     0.613    -0.778    -0.001
6     0.180     0.515     0.006
7     1.260     1.346     0.007
7     2.342     0.605     0.001
7     1.954    -0.698    -0.011
N=CC#Cc1ccccc1
7    -4.276    -0.624    -0.003
6    -3.523     0.432    -0.042
6    -2.096     0.355     0.014
6    -0.893     0.257     0.032
6     0.527     0.106     0.022
6     1.091    -1.176     0.016
6     2.475    -1.331    -0.006
6     3.300    -0.210    -0.033
6     2.743     1.064    -0.013
6     1.362     1.232     0.014
N=C1[C@@H]2CCC[C@H]1CNC2
7     2.410    -0.434     0.091
6     1.149    -0.230     0.114
6     0.440    -0.029    -1.188
6    -0.081     1.415    -1.213
6    -0.936     1.758    -0.043
6    -0.332     1.322     1.289
6     0.220    -0.109     1.281
6    -0.847    -1.212     1.143
7    -1.522    -1.114    -0.145
6    -0.646    -1.109    -1.320
N=C1NCc2c1cccc2
7     2.445     1.366     0.041
6     1.577     0.433    -0.004
7     1.956    -0.902    -0.015
6     0.822    -1.827    -0.024
6    -0.342    -0.889     0.005
6     0.094     0.424    -0.017
6    -0.817     1.479    -0.030
6    -2.170     1.174    -0.018
6    -2.601    -0.143     0.021
6    -1.696    -1.192     0.037
N=C1CCc2c1cccc2
7     2.271     1.512     0.029
6     1.622     0.414    -0.006
6     2.096    -1.032    -0.125
6     0.847    -1.911     0.087
6    -0.301    -0.928     0.031
6     0.151     0.386     0.024
6    -0.741     1.459     0.011
6    -2.102     1.186    -0.014
6    -2.555    -0.133    -0.039
6    -1.666    -1.202    -0.003
N=C1C=Nc2c1cccc2
7     2.512     1.349     0.062
6     1.568     0.488    -0.018
6     1.896    -0.979     0.017
7     0.840    -1.740    -0.016
6    -0.273    -0.829    -0.032
6     0.105     0.508    -0.069
6    -0.864     1.503    -0.048
6    -2.196     1.133     0.014
6    -2.550    -0.179     0.056
6    -1.594    -1.189     0.025
N=C1C=Cc2c1cccc2
7     2.518    -1.329     0.017
6     1.604    -0.418     0.003
6     1.998     1.015    -0.004
6     0.876     1.782     0.011
6    -0.318     0.901    -0.023
6     0.110    -0.443    -0.027
6    -0.802    -1.473    -0.013
6    -2.162    -1.159     0.011
6    -2.580     0.146     0.011
6    -1.663     1.198     0.010
N1C[C@H]2[C@]3(C1)C=C[C@H](C2)O3
7    -2.386    -0.201    -0.050
6    -1.715     1.113     0.094
6    -0.373     0.759     0.726
6    -0.066    -0.621     0.070
6    -1.405    -1.320    -0.084
6     1.124    -1.204     0.764
6     2.156    -0.457     0.374
6     1.588     0.550    -0.573
6     0.806     1.615     0.268
8     0.501    -0.150    -1.186
N1CCc2c(C1)cccc2
7     2.378     0.660     0.278
6     2.255    -0.780     0.512
6     1.217    -1.433    -0.363
6    -0.094    -0.717    -0.224
6    -0.042     0.678    -0.186
6     1.295     1.347    -0.448
6    -1.205     1.400     0.059
6    -2.420     0.741     0.231
6    -2.473    -0.642     0.153
6    -1.306    -1.364    -0.058
N1CCC2(CC1)OCCO2
7    -2.622    -0.005    -0.034
6    -1.872     1.105     0.553
6    -0.575     1.329    -0.188
6     0.271     0.071    -0.241
6    -0.539    -1.088    -0.760
6    -1.860    -1.256    -0.012
8     1.409     0.256    -1.076
6     2.576     0.261    -0.264
6     2.149    -0.505     0.953
8     0.772    -0.188     1.075
N1C=Cc2[n+]([BH2-]1)cccc2
7    -2.420    -0.633    -0.237
6    -2.379     0.736    -0.241
6    -1.191     1.408     0.102
6     0.059     0.713     0.109
7     0.067    -0.666     0.055
5    -1.297    -1.427     0.518
6     1.216    -1.344    -0.132
6     2.433    -0.731    -0.201
6     2.453     0.653    -0.021
6     1.319     1.365     0.131
N#Cc1nccnc1C#N
7     2.157     2.050     0.086
6     1.173     1.467     0.061
6    -0.048     0.695     0.002
7    -1.189     1.375    -0.124
6    -2.340     0.681    -0.147
6    -2.318    -0.727     0.137
7    -1.154    -1.392     0.120
6    -0.022    -0.689     0.023
6     1.214    -1.438    -0.048
7     2.193    -2.023    -0.104
N#Cc1ncc(nc1)C#N
7    -3.896     0.039     0.050
6    -2.755     0.035    -0.029
6    -1.318     0.021    -0.067
7    -0.740    -1.189    -0.039
6     0.588    -1.231     0.044
6     1.318    -0.021     0.067
7     0.740     1.189     0.039
6    -0.588     1.231    -0.044
6     2.755    -0.035     0.029
7     3.896    -0.039    -0.050
N#Cc1cncc(c1)C#N
7     3.452    -1.258    -0.001
6     2.449    -0.717    -0.006
6     1.188    -0.045    -0.006
6     1.139     1.365     0.030
7     0.027     2.059     0.000
6    -1.163     1.415    -0.030
6    -1.203    -0.001     0.010
6    -0.015    -0.740    -0.007
6    -2.445    -0.713     0.003
7    -3.435    -1.284     0.005
N#Cc1ccccc1C#N
7    -2.127     2.045     0.019
6    -1.147     1.452     0.006
6     0.073     0.690    -0.005
6     1.283     1.359    -0.028
6     2.504     0.652    -0.021
6     2.420    -0.755     0.013
6     1.212    -1.408     0.031
6     0.012    -0.713     0.015
6    -1.247    -1.397    -0.003
7    -2.256    -1.943    -0.026
N#Cc1cccc(c1)C#N
7    -3.402    -1.286    -0.017
6    -2.430    -0.699     0.008
6    -1.184     0.033     0.008
6    -1.220     1.411    -0.000
6    -0.026     2.113    -0.016
6     1.183     1.430    -0.001
6     1.189     0.046     0.021
6     0.009    -0.678     0.018
6     2.456    -0.678     0.009
7     3.423    -1.268    -0.022
N#Cc1cc(F)cc(c1)F
7    -3.696     0.020    -0.076
6    -2.553     0.053     0.020
6    -1.117     0.036     0.061
6    -0.463    -1.204     0.021
6     0.929    -1.209     0.001
9     1.612    -2.379    -0.016
6     1.671    -0.031    -0.017
6     0.988     1.179     0.015
6    -0.399     1.246     0.080
9     1.709     2.321    -0.042
N#Cc1cc(C)cc(c1)C
7    -3.498     0.018    -0.038
6    -2.359     0.035     0.008
6    -0.929     0.030     0.032
6    -0.212     1.210     0.025
6     1.160     1.208     0.003
6     1.901     2.518    -0.021
6     1.861    -0.022    -0.014
6     1.129    -1.231     0.008
6    -0.241    -1.170     0.026
6     1.769    -2.599    -0.023
N#CC1=CNC=C(C1)C#N
7     3.357    -1.359     0.154
6     2.445    -0.682     0.046
6     1.237     0.055    -0.101
6     1.221     1.396     0.026
7     0.002     2.053     0.034
6    -1.195     1.388     0.073
6    -1.230     0.043    -0.079
6     0.009    -0.779    -0.383
6    -2.448    -0.673     0.049
7    -3.392    -1.335     0.128
N#CC1(C#N)CCC=CC1
7    -0.406     2.447     0.330
6    -0.417     1.327     0.205
6    -0.418    -0.132    -0.017
6    -1.830    -0.572    -0.093
7    -2.902    -0.914    -0.127
6     0.326    -0.452    -1.344
6     1.753     0.084    -1.241
6     2.416    -0.340     0.024
6     1.770    -0.809     1.068
6     0.258    -0.893     1.162
N#CC(=C1NCCN1)C#N
7     1.955     2.283    -0.020
6     1.460     1.243     0.012
6     0.847    -0.023     0.030
6    -0.565    -0.083     0.035
7    -1.334    -1.179     0.019
6    -2.742    -0.808     0.003
6    -2.728     0.686    -0.079
7    -1.326     1.012     0.036
6     1.705    -1.133    -0.002
7     2.439    -2.015    -0.034
N#CC(=C1C=C[CH+]S1)C#N
7    -2.930    -1.843     0.063
6    -2.072    -1.079     0.013
6    -1.049    -0.075    -0.014
6     0.309    -0.332    -0.023
6     1.005    -1.599    -0.082
6     2.354    -1.427    -0.042
6     2.806    -0.068     0.039
16     1.423     1.008     0.043
6    -1.519     1.280    -0.022
7    -1.899     2.365    -0.049
N#C/C=C/1\C=CC(=O)C=C1
7     3.669    -0.904     0.006
6     2.878     0.008     0.011
6     1.925     0.928     0.042
6     0.618     0.604    -0.021
6     0.175    -0.832    -0.036
6    -0.998    -1.227    -0.009
6    -2.168    -0.319    -0.041
8    -3.313    -0.638     0.049
6    -1.765     1.173     0.010
6    -0.530     1.568    -0.029
Ic1scc2c1OCCO2
53     1.863    -0.283    -0.004
6    -0.067     0.437    -0.020
16    -0.354     2.137    -0.009
6    -2.066     1.902     0.030
6    -2.370     0.582     0.040
6    -1.222    -0.270     0.003
8    -1.307    -1.624    -0.002
6    -2.665    -2.067     0.258
6    -3.763    -1.260    -0.382
8    -3.640     0.097     0.107
Ic1cccc2c1nn[nH]2
53     1.711     0.107    -0.006
6    -0.245    -0.619     0.044
6    -0.520    -1.966     0.021
6    -1.857    -2.429    -0.020
6    -2.937    -1.576    -0.026
6    -2.642    -0.203     0.017
6    -1.326     0.271     0.047
7    -1.345     1.650     0.025
7    -2.588     2.034    -0.019
7    -3.399     0.936    -0.026
Ic1ccc2c(c1)cco2
53     2.047    -0.086    -0.009
6    -0.034     0.186     0.040
6    -0.540     1.492     0.030
6    -1.908     1.719     0.015
6    -2.709     0.597     0.014
6    -2.233    -0.709     0.038
6    -0.851    -0.929     0.051
6    -3.416    -1.543     0.008
6    -4.495    -0.715    -0.041
8    -4.087     0.606    -0.046
Ic1ccc2c(c1)cc[nH]2
53    -2.013    -0.093     0.007
6     0.058     0.217    -0.030
6     0.566     1.507    -0.026
6     1.915     1.744    -0.016
6     2.790     0.655    -0.001
6     2.285    -0.676    -0.036
6     0.902    -0.894    -0.047
6     3.428    -1.543    -0.005
6     4.505    -0.709     0.031
7     4.132     0.586     0.044
Ic1cc(I)c(c(c1)I)N
53     3.562     0.234     0.002
6     1.472     0.097     0.001
6     0.856    -1.152     0.028
6    -0.538    -1.227     0.095
53    -1.444    -3.121    -0.038
6    -1.341    -0.093     0.194
6    -0.691     1.162     0.093
6     0.694     1.257    -0.005
53    -1.859     2.903    -0.037
7    -2.730    -0.179     0.317
I[C@H]1CC(=O)N2[C@H]1CCC2
53     1.802     0.006    -0.047
6    -0.158     0.457     0.668
6    -0.862     1.523    -0.165
6    -2.365     1.212    -0.025
8    -3.257     1.923    -0.373
7    -2.460    -0.052     0.478
6    -1.154    -0.716     0.695
6    -1.179    -1.791    -0.392
6    -2.644    -2.259    -0.335
6    -3.469    -0.988    -0.004
Fc1nc(F)c(cc1F)F
9    -2.231    -1.330    -0.007
6    -1.098    -0.642    -0.001
7     0.001    -1.336     0.002
6     1.097    -0.641    -0.006
9     2.236    -1.322     0.010
6     1.154     0.723    -0.004
6    -0.003     1.484     0.025
6    -1.162     0.724     0.004
9    -2.359     1.299    -0.002
9     2.360     1.296    -0.014
Fc1cccn2c1nnc2
9     1.715    -1.785     0.002
6     1.178    -0.548     0.001
6     1.982     0.587    -0.001
6     1.415     1.855     0.003
6     0.022     2.007    -0.013
7    -0.761     0.862     0.014
6    -0.206    -0.410    -0.001
7    -1.209    -1.279    -0.008
7    -2.309    -0.690     0.001
6    -2.114     0.624     0.001
Fc1ccc2c(c1)scn2
9     3.238     0.733    -0.011
6     1.993     0.183     0.007
6     1.892    -1.194     0.011
6     0.641    -1.778    -0.002
6    -0.490    -0.963     0.004
6    -0.333     0.421     0.007
6     0.918     1.031     0.002
16    -1.886     1.192     0.001
6    -2.598    -0.397    -0.005
7    -1.809    -1.410    -0.008
Fc1ccc2c(c1)onc2
9    -3.022    -0.557     0.011
6    -1.730    -0.132    -0.013
6    -1.505     1.230    -0.005
6    -0.237     1.725    -0.014
6     0.800     0.805     0.019
6     0.521    -0.550     0.009
6    -0.756    -1.061    -0.010
8     1.676    -1.253    -0.008
7     2.759    -0.306     0.000
6     2.238     0.892     0.005
Fc1ccc2c(c1)nc[nH]2
9     3.000     0.550    -0.034
6     1.700     0.131     0.021
6     1.480    -1.265     0.004
6     0.162    -1.704     0.001
6    -0.846    -0.738     0.012
6    -0.592     0.624     0.026
6     0.735     1.083     0.038
7    -1.777     1.340    -0.008
6    -2.725     0.421    -0.029
7    -2.219    -0.845    -0.009
Fc1ccc2c(c1)cco2
9    -3.050    -0.448     0.009
6    -1.737    -0.111    -0.001
6    -1.414     1.245    -0.011
6    -0.106     1.628    -0.017
6     0.848     0.623     0.007
6     0.527    -0.738     0.009
6    -0.811    -1.124    -0.004
6     1.801    -1.420    -0.013
6     2.763    -0.461    -0.011
8     2.217     0.800     0.020
Fc1ccc2c(c1)cc[nH]2
9     2.998     0.498    -0.008
6     1.693     0.121    -0.017
6     1.421    -1.233     0.015
6     0.126    -1.660     0.016
6    -0.875    -0.669     0.002
6    -0.592     0.694     0.008
6     0.744     1.111     0.006
6    -1.847     1.382     0.014
6    -2.806     0.426    -0.001
7    -2.235    -0.823    -0.026
Fc1ccc2c(c1)[nH]cc2
9    -2.992     0.539     0.024
6    -1.694     0.119    -0.006
6    -1.446    -1.248    -0.013
6    -0.149    -1.698    -0.016
6     0.912    -0.767     0.003
6     0.586     0.606    -0.014
6    -0.710     1.078    -0.021
7     1.773     1.301    -0.009
6     2.821     0.406     0.012
6     2.345    -0.866     0.025
Fc1cc(F)c(cc1F)F
9     2.357     1.288     0.025
6     1.161     0.687    -0.013
6    -0.003     1.443    -0.017
6    -1.166     0.688    -0.007
9    -2.356     1.280    -0.001
6    -1.162    -0.686    -0.003
6     0.005    -1.414    -0.011
6     1.170    -0.684    -0.019
9     2.348    -1.297    -0.000
9    -2.352    -1.292     0.020
Fc1cc(F)c(c(c1)F)F
9    -3.058     0.010    -0.002
6    -1.734     0.007     0.004
6    -1.060    -1.215    -0.009
6     0.336    -1.195     0.001
9     1.005    -2.342     0.013
6     1.040    -0.006    -0.010
6     0.344     1.195    -0.003
6    -1.053     1.218    -0.000
9     1.026     2.334     0.011
9     2.371    -0.004    -0.010
Fc1cc(F)c(c(c1)Br)F
9     2.559     2.483     0.005
6     1.850     1.341    -0.023
6     2.528     0.135     0.036
6     1.793    -1.005     0.016
9     2.412    -2.204     0.029
6     0.403    -0.977    -0.023
6    -0.255     0.233    -0.016
6     0.471     1.421    -0.059
35    -2.137     0.268     0.014
9    -0.277    -2.131    -0.049
Fc1c(F)ccc(c1F)F
9    -1.354     1.747    -0.003
6    -0.694     0.596    -0.005
6    -1.385    -0.610    -0.004
9    -2.715    -0.588     0.006
6    -0.704    -1.817    -0.001
6     0.708    -1.820    -0.002
6     1.388    -0.611     0.000
6     0.693     0.594    -0.004
9     1.356     1.745     0.005
9     2.710    -0.586     0.001
Cn1ncc2c1cccc2
6    -2.365    -1.536    -0.058
7    -1.483    -0.391     0.019
7    -1.971     0.881     0.030
6    -0.906     1.685     0.012
6     0.300     0.930    -0.016
6    -0.120    -0.403    -0.003
6     0.775    -1.495     0.031
6     2.110    -1.158     0.025
6     2.556     0.181    -0.017
6     1.678     1.224    -0.031
Cn1cnc2c1ncnc2
6     2.449    -1.510     0.048
7     1.542    -0.355    -0.007
6     1.869     0.966    -0.005
7     0.833     1.784    -0.015
6    -0.255     0.938    -0.009
6     0.178    -0.389    -0.025
7    -0.578    -1.492    -0.024
6    -1.863    -1.159    -0.020
7    -2.431     0.055     0.027
6    -1.639     1.163     0.033
Cn1cnc2c1cccc2
6    -2.407     1.577    -0.027
7    -1.540     0.389     0.022
6    -1.870    -0.946     0.007
7    -0.828    -1.741    -0.005
6     0.264    -0.891    -0.003
6    -0.168     0.434     0.005
6     0.727     1.501     0.009
6     2.073     1.202    -0.002
6     2.511    -0.125     0.000
6     1.631    -1.174    -0.011
Cn1ccc2c1cccc2
6     2.429     1.512    -0.045
7     1.560     0.354     0.014
6     1.950    -0.952     0.007
6     0.872    -1.797    -0.001
6    -0.283    -0.949     0.012
6     0.178     0.387     0.024
6    -0.695     1.473     0.029
6    -2.045     1.198     0.002
6    -2.551    -0.102    -0.025
6    -1.675    -1.182    -0.018
Cn1ccc(=O)n(c1=O)C
6    -2.825     0.615    -0.056
7    -1.352     0.591     0.008
6    -0.610     1.770     0.024
6     0.736     1.710     0.030
6     1.432     0.456    -0.001
8     2.644     0.325    -0.036
7     0.616    -0.678     0.006
6    -0.761    -0.652     0.014
8    -1.421    -1.683     0.012
6     1.256    -1.989     0.004
Cn1cc2c(n1)cccc2
6    -3.347     0.004     0.045
7    -1.896    -0.072    -0.014
6    -1.154    -1.183    -0.010
6     0.185    -0.781    -0.017
6     0.111     0.646    -0.013
7    -1.176     1.083    -0.016
6     1.283     1.427    -0.007
6     2.486     0.774     0.023
6     2.574    -0.645     0.020
6     1.444    -1.421    -0.005
Cn1c[nH+]c2c1cccc2
6    -2.464     1.500     0.021
7    -1.539     0.362    -0.025
6    -1.892    -0.923     0.011
7    -0.821    -1.694     0.011
6     0.310    -0.883    -0.008
6    -0.161     0.433    -0.019
6     0.716     1.511    -0.006
6     2.054     1.212     0.010
6     2.529    -0.112     0.015
6     1.660    -1.184    -0.008
Cn1c(=O)n(C)cnc1=O
6    -1.171    -2.062     0.044
7    -0.570    -0.730    -0.027
6     0.798    -0.662    -0.012
8     1.513    -1.642    -0.011
7     1.334     0.613    -0.027
6     2.777     0.756     0.034
6     0.483     1.678     0.019
7    -0.800     1.622     0.000
6    -1.393     0.393    -0.012
8    -2.602     0.249     0.004
Cn1c(=O)c(C)c[nH]c1=O
6    -1.280    -2.000    -0.024
7    -0.587    -0.702    -0.008
6     0.814    -0.691     0.003
8     1.449    -1.729     0.012
6     1.425     0.633     0.013
6     2.916     0.701    -0.005
6     0.634     1.711    -0.001
7    -0.744     1.633    -0.019
6    -1.401     0.416    -0.004
8    -2.617     0.336     0.025
Clc1ncnc2c1nc[nH]2
17     2.405     0.614     0.011
6     0.916    -0.230    -0.013
7     0.967    -1.563    -0.003
6    -0.199    -2.201    -0.009
7    -1.438    -1.705     0.005
6    -1.404    -0.380     0.003
6    -0.282     0.440    -0.025
7    -0.636     1.772    -0.017
6    -1.946     1.746    -0.005
7    -2.480     0.477     0.029
Clc1nc2c([nH]1)cccc2
17     2.982    -0.015    -0.008
6     1.291     0.029     0.010
7     0.608     1.127    -0.000
6    -0.714     0.688    -0.001
6    -0.749    -0.709     0.001
7     0.568    -1.118     0.021
6    -1.938    -1.415    -0.007
6    -3.097    -0.685    -0.012
6    -3.075     0.714    -0.002
6    -1.892     1.411     0.009
Clc1nc2[nH]cnc2cn1
17     2.889    -0.312     0.046
6     1.191     0.058    -0.029
7     0.401    -1.000    -0.086
6    -0.894    -0.612    -0.046
7    -2.022    -1.404    -0.016
6    -3.073    -0.536     0.065
7    -2.734     0.720     0.061
6    -1.355     0.689     0.001
6    -0.389     1.711    -0.056
7     0.920     1.350    -0.020
Clc1nc(Cl)c(cc1Cl)Cl
17    -2.586     1.588     0.019
6    -1.139     0.659     0.001
7     0.003     1.334    -0.002
6     1.136     0.654    -0.004
17     2.589     1.592    -0.016
6     1.202    -0.737     0.004
6    -0.001    -1.427    -0.011
6    -1.198    -0.728    -0.015
17    -2.685    -1.583    -0.013
17     2.682    -1.589     0.019
Clc1n[nH]c2c1cccc2
17    -2.530    -0.695    -0.001
6    -1.090     0.220     0.001
7    -1.125     1.536     0.014
7     0.180     1.938    -0.007
6     1.027     0.870    -0.010
6     0.234    -0.291    -0.002
6     0.829    -1.555    -0.003
6     2.193    -1.627     0.002
6     2.954    -0.443     0.009
6     2.422     0.825    -0.002
Clc1cccc2c1ncs2
17     2.639     0.830     0.013
6     1.280    -0.246    -0.002
6     1.485    -1.610    -0.012
6     0.407    -2.479    -0.014
6    -0.883    -2.012    -0.002
6    -1.083    -0.631     0.003
6    -0.012     0.271    -0.003
7    -0.359     1.612    -0.025
6    -1.654     1.725    -0.031
16    -2.589     0.243     0.019
Clc1cccc2c1OCO2
17     2.408     0.694     0.002
6     1.000    -0.299    -0.001
6     1.081    -1.706    -0.001
6    -0.090    -2.451    -0.002
6    -1.344    -1.832     0.005
6    -1.422    -0.459     0.001
6    -0.245     0.306    -0.004
8    -0.636     1.618    -0.004
6    -1.962     1.667     0.004
8    -2.462     0.430    -0.001
Clc1ccc2c(c1)scn2
17     3.275    -0.459     0.017
6     1.618     0.083    -0.015
6     1.357     1.445    -0.008
6     0.048     1.900    -0.012
6    -0.993     0.979    -0.007
6    -0.697    -0.390    -0.015
6     0.607    -0.861    -0.031
16    -2.174    -1.317    -0.003
6    -3.063     0.203     0.035
7    -2.350     1.297     0.011
Clc1ccc2c(c1)nsn2
17     3.408     0.377    -0.023
6     1.710    -0.011     0.027
6     1.368    -1.392     0.003
6     0.083    -1.826     0.005
6    -0.935    -0.844     0.012
6    -0.591     0.547     0.020
6     0.775     1.008     0.054
7    -1.658     1.360    -0.003
16    -2.958     0.398    -0.017
7    -2.263    -1.065    -0.005
Clc1ccc2c(c1)ncs2
17    -3.378    -0.220    -0.003
6    -1.657     0.090     0.006
6    -1.222     1.399    -0.011
6     0.135     1.683    -0.003
6     1.026     0.612     0.012
6     0.563    -0.711     0.016
6    -0.807    -0.989     0.011
7     1.554    -1.673    -0.005
6     2.746    -1.136    -0.018
16     2.762     0.619     0.001
Clc1ccc2c(c1)nc[nH]2
17     2.994    -0.325    -0.008
6     1.295     0.052     0.016
6     0.923     1.403     0.032
6    -0.404     1.766     0.001
6    -1.337     0.731    -0.020
6    -0.966    -0.622    -0.010
6     0.377    -0.979    -0.003
7    -2.095    -1.428     0.017
6    -3.111    -0.588     0.010
7    -2.720     0.739    -0.019
Clc1ccc2c(c1)cco2
17    -3.038     0.277    -0.015
6    -1.320    -0.042     0.015
6    -0.894    -1.380     0.011
6     0.455    -1.685     0.010
6     1.326    -0.611     0.013
6     0.921     0.726     0.020
6    -0.446     1.029     0.023
6     2.150     1.489     0.003
6     3.181     0.592    -0.018
8     2.699    -0.701    -0.024
Clc1ccc2c(c1)cc[nH]2
17    -2.985    -0.308    -0.030
6    -1.281     0.042     0.016
6    -0.887     1.384     0.025
6     0.436     1.706     0.023
6     1.364     0.671     0.019
6     0.976    -0.683     0.053
6    -0.380    -0.996     0.045
6     2.188    -1.461     0.019
6     3.209    -0.578    -0.057
7     2.733     0.705    -0.047
Clc1ccc2c(c1)[nH]cn2
17    -3.014     0.289    -0.003
6    -1.305    -0.075    -0.001
6    -0.889    -1.375     0.003
6     0.437    -1.700     0.007
6     1.355    -0.654     0.006
6     0.908     0.661     0.015
6    -0.421     0.997    -0.005
7     2.108     1.418     0.012
6     3.160     0.494    -0.018
7     2.739    -0.734    -0.009
Clc1ccc2c(c1)[nH]cc2
17     2.979     0.333    -0.020
6     1.278    -0.057     0.017
6     0.911    -1.414    -0.007
6    -0.428    -1.771     0.004
6    -1.405    -0.760     0.039
6    -0.987     0.596     0.045
6     0.360     0.974     0.041
7    -2.112     1.387     0.003
6    -3.215     0.578    -0.064
6    -2.844    -0.746    -0.018
Clc1ccc2c(c1)OCO2
17    -3.046     0.329    -0.022
6    -1.369    -0.083     0.018
6    -0.989    -1.428    -0.019
6     0.360    -1.759     0.004
6     1.287    -0.724     0.031
6     0.899     0.621     0.038
6    -0.437     0.948     0.036
8     1.984     1.439     0.054
6     3.101     0.564    -0.170
8     2.626    -0.771     0.039
Clc1cc(Cl)c(cc1O)Cl
17     3.173    -0.833    -0.022
6     1.551    -0.237     0.013
6     0.496    -1.119    -0.006
6    -0.807    -0.629    -0.000
17    -2.084    -1.794     0.016
6    -1.061     0.735     0.027
6     0.018     1.654     0.062
6     1.341     1.150     0.020
8     2.441     1.924     0.002
17    -2.711     1.233    -0.034
Clc1cc(Cl)c(cc1Cl)Cl
17     2.705     1.534    -0.029
6     1.200     0.716     0.011
6     0.001     1.432     0.044
6    -1.189     0.718     0.019
17    -2.697     1.543     0.008
6    -1.187    -0.674    -0.008
6    -0.001    -1.361    -0.006
6     1.179    -0.673    -0.000
17     2.649    -1.566     0.019
17    -2.658    -1.564    -0.019
Clc1c[nH]c2c1cncn2
17     2.755    -0.594     0.010
6     1.195     0.169    -0.001
6     1.132     1.526    -0.009
7    -0.173     1.920    -0.018
6    -0.962     0.818    -0.005
6    -0.161    -0.362    -0.009
6    -0.921    -1.578    -0.021
7    -2.274    -1.512    -0.010
6    -2.868    -0.320     0.018
7    -2.310     0.877     0.026
Clc1c(Cl)ccc(c1Cl)Cl
17    -1.396    -1.745    -0.026
6    -0.674    -0.309    -0.002
6    -1.550     0.768     0.058
17    -3.338     0.671    -0.021
6    -0.974     1.912     0.080
6     0.472     1.980     0.009
6     1.323     0.895    -0.010
6     0.738    -0.256     0.004
17     1.844    -1.596     0.039
17     3.116     0.980    -0.039
Cl[SiH]1Nc2c(N1)cccc2
17     2.854     0.119     0.756
14     1.453    -0.143    -0.768
7     0.278    -1.352    -0.442
6    -0.958    -0.728    -0.138
6    -0.923     0.673    -0.252
7     0.341     1.162    -0.665
6    -2.051     1.422     0.034
6    -3.219     0.781     0.439
6    -3.257    -0.591     0.530
6    -2.136    -1.353     0.242
Cl[BH-]1Oc2c(O1)cccc2
17    -2.759    -0.006     0.579
5    -1.390     0.015    -0.754
8    -0.532     1.186    -0.633
6     0.690     0.700    -0.248
6     0.681    -0.693    -0.255
8    -0.545    -1.168    -0.647
6     1.786    -1.427     0.106
6     2.932    -0.701     0.473
6     2.938     0.679     0.480
6     1.804     1.421     0.118
ClP1(=N[PH2]=NP(=N1)(Cl)Cl)Cl
17    -2.363    -1.692    -0.346
15    -1.363     0.016    -0.058
7    -1.360     0.364     1.459
15    -0.006     0.519     2.316
7     1.349     0.272     1.479
15     1.359     0.008    -0.063
7    -0.014    -0.082    -0.849
17     2.508     1.349    -0.991
17     2.427    -1.650    -0.384
17    -2.553     1.299    -1.022
ClC1C(C)(C)C(=O)C1(C)C
17     2.139    -0.015    -0.110
6     0.589    -0.008     0.763
6    -0.411    -1.128     0.242
6     0.114    -2.206    -0.701
6    -1.281    -1.769     1.335
6    -1.157     0.009    -0.456
8    -2.024     0.020    -1.292
6    -0.396     1.130     0.234
6     0.187     2.189    -0.686
6    -1.263     1.801     1.313
ClC1=CC(=C)C(=O)C(=C1)Cl
17    -3.103    -0.661     0.020
6    -1.457    -0.066    -0.045
6    -1.212     1.262    -0.031
6     0.118     1.730    -0.023
6     0.363     3.137     0.096
6     1.226     0.830    -0.035
8     2.444     1.234    -0.033
6     0.878    -0.551    -0.028
6    -0.418    -0.997    -0.043
17     2.170    -1.706     0.032
Cc1nn(c2c1csn2)C
6     2.290    -2.270    -0.021
6     1.501    -1.008     0.014
7     2.099     0.173     0.020
7     1.133     1.157     0.020
6    -0.093     0.586    -0.007
6     0.076    -0.819    -0.004
6    -1.180    -1.423    -0.006
16    -2.361    -0.174     0.002
7    -1.322     1.101     0.001
6     1.480     2.564    -0.029
Cc1ncnc2c1nc[nH]2
6    -1.776     2.130     0.032
6    -1.186     0.763    -0.008
7    -2.005    -0.305    -0.005
6    -1.453    -1.525    -0.003
7    -0.158    -1.865     0.006
6     0.623    -0.787    -0.002
6     0.185     0.541    -0.024
7     1.263     1.409    -0.025
6     2.321     0.623     0.016
7     2.002    -0.735     0.015
Cc1nc2c(s1)cccc2
6    -3.280     0.761    -0.000
6    -1.823     0.427    -0.002
7    -0.898     1.358     0.001
6     0.373     0.785    -0.001
6     0.387    -0.610    -0.005
16    -1.247    -1.208     0.003
6     1.574    -1.323    -0.009
6     2.778    -0.628     0.007
6     2.778     0.760     0.001
6     1.590     1.467    -0.000
Cc1nc2c([nH]1)ccnc2
6     3.475     0.086     0.012
6     1.970    -0.018     0.006
7     1.221     1.048    -0.005
6    -0.088     0.673    -0.004
6    -0.131    -0.744    -0.011
7     1.177    -1.150    -0.007
6    -1.364    -1.416    -0.004
6    -2.514    -0.636     0.017
7    -2.444     0.696     0.002
6    -1.295     1.361    -0.005
Cc1nc2c([nH]1)cccc2
6    -3.403     0.038     0.001
6    -1.914    -0.016    -0.006
7    -1.191    -1.122     0.000
6     0.135    -0.685     0.006
6     0.174     0.708     0.005
7    -1.150     1.109    -0.005
6     1.367     1.439     0.005
6     2.526     0.690    -0.001
6     2.518    -0.714    -0.009
6     1.326    -1.444     0.004
Cc1n[nH]c2c1cccn2
6     2.635     1.448    -0.017
6     1.591     0.379    -0.001
7     1.916    -0.897     0.013
7     0.754    -1.608     0.003
6    -0.318    -0.776     0.000
6     0.178     0.526     0.004
6    -0.758     1.557     0.007
6    -2.099     1.241     0.010
6    -2.460    -0.114    -0.006
7    -1.615    -1.149    -0.013
Cc1n[nH]c2c1cccc2
6    -2.511     1.555    -0.005
6    -1.557     0.405    -0.001
7    -1.975    -0.844    -0.015
7    -0.836    -1.638     0.004
6     0.309    -0.864     0.019
6    -0.128     0.468     0.016
6     0.802     1.515     0.005
6     2.137     1.183    -0.006
6     2.561    -0.162    -0.011
6     1.666    -1.205    -0.006
Cc1csc2c1c(C)cs2
6     1.669     2.618    -0.033
6     1.342     1.160     0.001
6     2.261     0.141     0.008
16     1.556    -1.462     0.006
6    -0.005    -0.761     0.005
6     0.004     0.625     0.001
6    -1.327     1.168    -0.009
6    -1.635     2.630     0.042
6    -2.258     0.176    -0.022
16    -1.575    -1.443    -0.004
Cc1coc2c1cccc2
6     2.573    -1.565     0.041
6     1.622    -0.415    -0.006
6     1.905     0.908     0.005
8     0.761     1.694    -0.009
6    -0.290     0.816    -0.018
6     0.182    -0.499    -0.035
6    -0.756    -1.547    -0.031
6    -2.097    -1.222     0.002
6    -2.527     0.104     0.030
6    -1.625     1.163     0.023
Cc1coc(=O)c(c1O)C
6    -2.871     0.802     0.000
6    -1.372     0.667     0.001
6    -0.530     1.719    -0.000
8     0.829     1.536    -0.020
6     1.409     0.293     0.003
8     2.642     0.280     0.025
6     0.566    -0.856    -0.005
6    -0.792    -0.657     0.002
8    -1.698    -1.638     0.015
6     1.227    -2.206    -0.027
Cc1cncc2c1CCC2
6    -1.390    -2.384    -0.012
6    -1.080    -0.912    -0.008
6    -2.049     0.106    -0.051
7    -1.743     1.416    -0.020
6    -0.457     1.805     0.022
6     0.574     0.864     0.040
6     0.246    -0.483     0.043
6     1.476    -1.349     0.119
6     2.644    -0.369    -0.173
6     2.069     1.069     0.043
Cc1ccnc2c1CCC2
6     1.774     2.194     0.052
6     1.213     0.800     0.005
6     2.033    -0.314    -0.105
6     1.498    -1.610    -0.083
7     0.178    -1.853     0.048
6    -0.607    -0.766     0.076
6    -0.154     0.554     0.056
6    -1.323     1.510     0.077
6    -2.526     0.609    -0.265
6    -2.116    -0.816     0.133
Cc1ccn2c(n1)ncn2
6     3.246     0.601    -0.027
6     1.820     0.158     0.011
6     1.524    -1.223     0.005
6     0.244    -1.675    -0.004
7    -0.713    -0.688     0.008
6    -0.392     0.646     0.012
7     0.880     1.088     0.017
7    -1.514     1.368    -0.003
6    -2.456     0.422    -0.018
7    -2.072    -0.850    -0.003
Cc1cccc2c1ncs2
6     2.370    -1.903     0.031
6     1.670    -0.580    -0.002
6     2.320     0.614     0.021
6     1.662     1.840     0.001
6     0.270     1.899    -0.022
6    -0.418     0.695    -0.025
6     0.258    -0.533    -0.036
7    -0.566    -1.649    -0.028
6    -1.808    -1.277    -0.001
16    -2.122     0.438     0.024
Cc1cccc2c1nco2
6     1.845    -2.137     0.032
6     1.283    -0.748    -0.002
6     2.076     0.390    -0.027
6     1.545     1.683    -0.017
6     0.182     1.919     0.020
6    -0.600     0.780     0.016
6    -0.098    -0.508     0.000
7    -1.174    -1.412    -0.019
6    -2.222    -0.656    -0.018
8    -1.983     0.693     0.013
Cc1cccc2c1nc[nH]2
6    -1.700     2.209     0.001
6    -1.226     0.785     0.010
6    -2.072    -0.298     0.003
6    -1.607    -1.629    -0.031
6    -0.250    -1.911    -0.008
6     0.606    -0.832     0.037
6     0.142     0.483     0.021
7     1.258     1.316    -0.023
6     2.332     0.529    -0.020
7     1.979    -0.747     0.011
Cc1cccc2c1[nH]cc2
6     1.625     2.229     0.033
6     1.173     0.801    -0.008
6     2.058    -0.254    -0.003
6     1.637    -1.586    -0.001
6     0.301    -1.903     0.004
6    -0.641    -0.874    -0.006
6    -0.174     0.458    -0.028
7    -1.284     1.261    -0.024
6    -2.413     0.481     0.009
6    -2.068    -0.823     0.028
Cc1cccc2c1COC2
6    -1.531     2.331     0.039
6    -1.212     0.859    -0.015
6    -2.175    -0.153    -0.018
6    -1.814    -1.514    -0.015
6    -0.464    -1.899     0.014
6     0.486    -0.880     0.001
6     0.116     0.449    -0.023
6     1.359     1.287     0.027
8     2.441     0.372    -0.060
6     1.984    -0.976     0.071
Cc1ccc[n+]2c1[n-]cc2
6     1.609    -2.221     0.042
6     1.186    -0.793     0.010
6     2.050     0.263    -0.032
6     1.592     1.595    -0.040
6     0.277     1.879     0.016
7    -0.614     0.832     0.043
6    -0.202    -0.495     0.009
7    -1.245    -1.315    -0.046
6    -2.344    -0.498    -0.027
6    -1.998     0.834     0.026
Cc1ccc2n(n1)cnc2
6     3.212     0.745     0.077
6     1.806     0.186     0.014
6     1.580    -1.227    -0.023
6     0.324    -1.752    -0.057
6    -0.762    -0.844     0.005
7    -0.395     0.516    -0.050
7     0.859     1.074    -0.031
6    -1.525     1.264    -0.044
7    -2.598     0.498     0.025
6    -2.147    -0.808     0.093
Cc1ccc2c(n1)scc2
6     3.333     1.089     0.042
6     2.064     0.284    -0.015
6     2.055    -1.131    -0.027
6     0.849    -1.840    -0.006
6    -0.331    -1.076     0.008
6    -0.204     0.327    -0.009
7     0.945     1.012    -0.007
16    -1.731     1.134    -0.010
6    -2.543    -0.397     0.023
6    -1.704    -1.464     0.018
Cc1ccc2c(c1)scn2
6     3.551     0.957    -0.024
6     2.188     0.306     0.006
6     2.067    -1.078     0.013
6     0.841    -1.715     0.004
6    -0.322    -0.946     0.008
6    -0.207     0.450     0.012
6     1.032     1.079     0.003
16    -1.802     1.163     0.003
6    -2.459    -0.462    -0.011
7    -1.613    -1.455    -0.016
Cc1ccc2c(c1)cco2
6    -3.379    -0.587    -0.019
6    -1.932    -0.189    -0.006
6    -1.586     1.163    -0.026
6    -0.277     1.599     0.009
6     0.685     0.623     0.035
6     0.409    -0.730     0.037
6    -0.926    -1.139     0.024
6     1.680    -1.407    -0.013
6     2.601    -0.435    -0.041
8     2.045     0.827    -0.000
Cc1ccc2c(c1)cc[nH]2
6     3.331    -0.630     0.026
6     1.893    -0.212    -0.003
6     1.580     1.164    -0.006
6     0.294     1.625    -0.004
6    -0.723     0.675    -0.006
6    -0.451    -0.704    -0.022
6     0.879    -1.139    -0.016
6    -1.713    -1.372     0.004
6    -2.674    -0.385     0.014
7    -2.071     0.839     0.011
Cc1ccc2c(c1)[nH]cn2
6     3.308     0.588     0.012
6     1.900     0.210    -0.011
6     1.630    -1.121    -0.016
6     0.346    -1.601     0.005
6    -0.703    -0.686     0.009
6    -0.422     0.670     0.000
6     0.891     1.139     0.007
7    -1.648     1.296    -0.010
6    -2.599     0.324     0.002
7    -2.083    -0.887     0.003
Cc1ccc2c(c1)CCN2
6     3.370     0.657     0.103
6     1.922     0.191     0.009
6     1.600    -1.141    -0.009
6     0.301    -1.626    -0.037
6    -0.706    -0.684    -0.048
6    -0.428     0.670    -0.064
6     0.878     1.101    -0.027
6    -1.708     1.438    -0.153
6    -2.756     0.402     0.249
7    -2.120    -0.865    -0.019
Cc1ccc(c(=O)[nH]1)C#N
6     3.446     0.020    -0.079
6     1.980    -0.219     0.018
6     1.379    -1.459     0.070
6    -0.016    -1.521     0.030
6    -0.792    -0.376    -0.013
6    -0.179     0.918     0.004
8    -0.801     2.001     0.048
7     1.196     0.896    -0.018
6    -2.220    -0.450    -0.030
7    -3.366    -0.536    -0.036
Cc1cc2c(s1)cccc2
6    -3.352     0.671     0.010
6    -1.881     0.485     0.009
6    -0.899     1.404     0.036
6     0.418     0.836    -0.001
6     0.372    -0.552    -0.011
16    -1.254    -1.123    -0.019
6     1.507    -1.324     0.022
6     2.731    -0.690     0.040
6     2.793     0.710    -0.021
6     1.658     1.458    -0.035
Cc1cc2c(o1)cccc2
6     3.417     0.055    -0.012
6     1.950    -0.145     0.026
6     1.164    -1.261    -0.001
6    -0.211    -0.791    -0.031
6    -0.132     0.597    -0.014
8     1.191     1.008     0.016
6    -1.244     1.424    -0.011
6    -2.481     0.800    -0.004
6    -2.586    -0.603     0.025
6    -1.464    -1.418     0.001
Cc1cc2c([nH]1)cccc2
6    -3.505    -0.016    -0.005
6    -2.017    -0.061    -0.032
6    -1.207    -1.161     0.020
6     0.169    -0.726     0.025
6     0.165     0.683     0.044
7    -1.202     1.093    -0.019
6     1.335     1.417     0.015
6     2.544     0.696    -0.013
6     2.552    -0.697    -0.033
6     1.366    -1.408     0.001
Cc1cc(N)c(cn1)C#N
6     3.447     0.059    -0.037
6     1.931     0.027     0.038
6     1.173    -1.141     0.079
6    -0.242    -1.000    -0.003
7    -1.053    -2.062    -0.052
6    -0.775     0.294     0.002
6     0.084     1.392    -0.004
7     1.415     1.276    -0.030
6    -2.184     0.504     0.015
7    -3.308     0.670     0.005
Cc1cc(C)ncc1C#N
6     1.110    -2.235    -0.013
6     0.236    -1.015    -0.003
6    -1.150    -1.098     0.003
6    -1.931     0.047     0.011
6    -3.426    -0.038     0.015
7    -1.400     1.291    -0.003
6    -0.083     1.378    -0.028
6     0.782     0.268    -0.009
6     2.201     0.470     0.002
7     3.338     0.615     0.022
Cc1cc(C)c(cc1C)C
6     2.547    -1.423     0.054
6     1.233    -0.701     0.007
6     0.008    -1.399    -0.003
6    -1.221    -0.711    -0.012
6    -2.535    -1.439    -0.042
6    -1.219     0.673     0.003
6    -0.007     1.336    -0.025
6     1.205     0.687    -0.018
6     2.476     1.491    -0.031
6    -2.489     1.487     0.066
Cc1c[nH]c2c1cccc2
6     2.590    -1.538     0.032
6     1.635    -0.368    -0.004
6     1.948     0.965    -0.031
7     0.791     1.722    -0.016
6    -0.300     0.873     0.014
6     0.198    -0.448     0.012
6    -0.725    -1.518    -0.013
6    -2.066    -1.226    -0.034
6    -2.541     0.090     0.009
6    -1.663     1.164     0.034
Cc1c(C)ccc(c1C)C
6    -1.479     1.992    -0.077
6    -0.688     0.694    -0.006
6    -1.391    -0.520     0.045
6    -2.910    -0.458     0.011
6    -0.697    -1.741     0.063
6     0.707    -1.725    -0.083
6     1.397    -0.508    -0.040
6     0.695     0.698     0.008
6     1.445     2.026     0.065
6     2.920    -0.455     0.013
Cc1[nH]c2c([nH+]1)cccc2
6     3.413     0.001    -0.025
6     1.934    -0.003     0.010
7     1.154     1.070     0.001
6    -0.180     0.699     0.005
6    -0.175    -0.689     0.007
7     1.155    -1.069     0.016
6    -1.333    -1.422    -0.006
6    -2.509    -0.705    -0.011
6    -2.500     0.699    -0.007
6    -1.343     1.420     0.006
Cc1[n-]c2[n+](c1)cccc2
6     3.429     0.062     0.021
6     1.939    -0.071    -0.001
7     1.194     1.057    -0.012
6    -0.084     0.651    -0.013
7    -0.167    -0.728    -0.009
6     1.145    -1.222    -0.002
6    -1.382    -1.372    -0.004
6    -2.518    -0.619     0.009
6    -2.461     0.774     0.013
6    -1.265     1.413     0.001
Cc1[n-][n+]2c(c1)nccc2
6    -3.414     0.010    -0.022
6    -1.923     0.076     0.011
7    -1.213    -1.058     0.011
7     0.078    -0.636    -0.000
6     0.173     0.761     0.002
6    -1.120     1.220     0.009
7     1.389     1.374    -0.006
6     2.437     0.586     0.004
6     2.389    -0.838    -0.012
6     1.162    -1.442     0.001
C[n+]1csc2c1cccc2
6    -1.500    -2.504    -0.002
7    -1.146    -1.076    -0.002
6    -2.061    -0.092    -0.014
16    -1.321     1.478     0.001
6     0.268     0.760     0.012
6     0.175    -0.633     0.009
6     1.324    -1.429     0.012
6     2.549    -0.796    -0.007
6     2.611     0.590    -0.014
6     1.497     1.413     0.004
C[n+]1cc2n(c1)cccc2
6     3.389    -0.023     0.026
7     1.931    -0.007    -0.032
6     1.173     1.152    -0.006
6    -0.147     0.748     0.007
7    -0.120    -0.661     0.015
6     1.150    -1.062    -0.014
6    -1.299    -1.387     0.006
6    -2.477    -0.754     0.003
6    -2.510     0.679    -0.019
6    -1.390     1.426     0.016
C[n+]1c[nH]c2c1cccc2
6     2.455     1.508    -0.012
7     1.539     0.363    -0.000
6     1.900    -0.910     0.004
7     0.826    -1.695     0.008
6    -0.305    -0.885    -0.005
6     0.152     0.426    -0.000
6    -0.723     1.507     0.014
6    -2.059     1.206     0.003
6    -2.519    -0.107    -0.009
6    -1.659    -1.192    -0.005
C[Si]1(C)CNC[Si](O1)(C)C
6    -2.703     0.953     1.228
14    -1.489     0.274     0.019
6    -2.066     0.503    -1.739
6    -1.234    -1.563     0.402
7     0.047    -2.081    -0.118
6     1.253    -1.516     0.524
14     1.487     0.282     0.016
8    -0.006     0.968     0.191
6     2.710     1.079     1.150
6     2.000     0.380    -1.764
C[N@@H+]1[C@H]2CCC[C@@H]1[C@@H]1[C@H]2O1
6     1.711     1.662    -0.000
7     0.273     1.193    -0.014
6    -0.022     0.277     1.168
6    -1.534     0.113     1.308
6    -2.241    -0.289     0.006
6    -1.539     0.113    -1.306
6    -0.033     0.251    -1.173
6     0.492    -1.065    -0.701
6     0.511    -1.058     0.731
8     1.754    -1.047    -0.012
C[N+]1=Cc2c([BH2-]1)cccc2
6    -3.500    -0.226     0.008
7    -2.056     0.012    -0.054
6    -1.235    -0.981     0.012
6     0.145    -0.581     0.019
6     0.228     0.825     0.043
5    -1.272     1.456     0.016
6     1.514     1.369    -0.014
6     2.630     0.540    -0.018
6     2.507    -0.845    -0.007
6     1.253    -1.426     0.005
C[C@H]1CC[C@@H]2C[C@H]1C2(C)C
6     2.189     1.545    -0.151
6     1.482     0.226    -0.544
6     1.621    -0.842     0.590
6     0.309    -1.653     0.883
6    -0.917    -1.149     0.105
6    -0.518    -0.961    -1.380
6     0.010     0.429    -0.963
6    -1.027     0.411     0.201
6    -0.747     1.098     1.528
6    -2.402     0.897    -0.269
C[C@H]1CC(=O)N(C(=N1)N)C
6    -3.110    -0.361    -0.032
6    -1.652    -0.309     0.396
6    -0.844    -1.311    -0.416
6     0.610    -1.090    -0.101
8     1.352    -2.045     0.031
7     1.049     0.176     0.036
6     0.135     1.185    -0.018
7    -1.105     1.016     0.147
7     0.552     2.423    -0.249
6     2.483     0.396     0.208
C[C@@]12CC[C@@H](C1)C(C2)(C)C
6    -2.502     1.163     0.321
6    -1.230     0.338     0.140
6    -1.349    -1.109     0.567
6    -0.225    -1.836    -0.187
6     0.494    -0.684    -0.905
6    -0.726     0.162    -1.300
6     1.254     0.246     0.115
6     0.035     1.056     0.704
6     2.194     1.173    -0.616
6     2.054    -0.510     1.161
C[C@@H]1O[C@H]2[C@@H](O1)CCCO2
6     2.104     0.327     1.433
6     1.816    -0.297     0.104
8     1.359     0.649    -0.875
6    -0.031     0.530    -0.965
6    -0.256    -0.958    -0.743
8     0.757    -1.255     0.228
6    -1.637    -1.308    -0.233
6    -2.087    -0.344     0.841
6    -1.966     1.083     0.323
8    -0.572     1.331     0.077
C[C@@H]1COC(=O)[C@@H]([C@@H]1O)C
6    -3.038     0.137     0.250
6    -1.554     0.306     0.576
6    -0.967     1.415    -0.254
8     0.472     1.545    -0.134
6     1.276     0.494     0.078
8     2.454     0.676    -0.147
6     0.719    -0.781     0.696
6    -0.750    -0.956     0.294
8    -0.846    -1.196    -1.115
6     1.542    -1.979     0.219
C[C@@H]1CC[C@H]2C[C@@H]1C2(C)C
6    -2.219    -1.513     0.162
6    -1.481    -0.233     0.525
6    -1.587     0.817    -0.621
6    -0.314     1.682    -0.817
6     0.910     1.143    -0.086
6     0.535     0.931     1.396
6    -0.017    -0.447     0.954
6     1.027    -0.407    -0.215
6     2.392    -0.927     0.267
6     0.753    -1.044    -1.565
C[C@@H]1CCCc2c1c[nH]n2
6    -1.713    -2.176    -0.313
6    -1.309    -0.870     0.324
6    -2.133     0.291    -0.219
6    -1.680     1.634     0.228
6    -0.215     2.001    -0.074
6     0.618     0.743    -0.082
6     0.128    -0.544     0.158
6     1.273    -1.311     0.194
7     2.353    -0.550    -0.003
7     1.960     0.750    -0.183
C[C@@H]1CC(C)(C)C=CC1=O
6    -1.955     1.892    -0.100
6    -0.871     0.890     0.279
6     0.482     1.125    -0.439
6     1.560     0.105    -0.025
6     2.699     0.082    -1.067
6     2.167     0.392     1.363
6     0.974    -1.291     0.018
6    -0.321    -1.588     0.033
6    -1.360    -0.536     0.053
8    -2.535    -0.804    -0.086
C[C@@H]1C=Cc2c1cccc2
6    -2.303    -1.498    -0.598
6    -1.635    -0.541     0.370
6    -2.085     0.908     0.176
6    -1.018     1.699    -0.050
6     0.209     0.887    -0.025
6    -0.154    -0.438     0.207
6     0.822    -1.427     0.234
6     2.138    -1.072     0.042
6     2.495     0.241    -0.164
6     1.531     1.242    -0.192
C[C@@H]1C(=C(C(=C1C)C)C)C
6     0.196    -2.486     0.577
6     0.085    -1.260    -0.334
6     1.220    -0.275    -0.173
6     0.651     0.950    -0.008
6    -0.787     0.851    -0.005
6    -1.160    -0.444    -0.141
6    -2.537    -1.009    -0.114
6    -1.720     2.054     0.141
6     1.399     2.274     0.188
6     2.654    -0.655    -0.130
CN1[C@@H]2CCC[C@H]1CCC2
6    -1.330     1.969    -0.134
7    -0.145     1.117    -0.082
6    -0.030     0.195    -1.221
6    -1.120    -0.888    -1.212
6    -1.110    -1.645     0.109
6    -1.138    -0.712     1.304
6    -0.053     0.370     1.182
6     1.378    -0.222     1.279
6     2.175     0.030     0.011
6     1.397    -0.399    -1.221
CN1CCc2c1cccc2
6    -2.301     1.562    -0.230
7    -1.564     0.404     0.257
6    -2.053    -0.897    -0.227
6    -0.903    -1.858     0.116
6     0.296    -0.934     0.040
6    -0.173     0.375     0.126
6     0.719     1.443     0.103
6     2.067     1.160    -0.022
6     2.531    -0.125    -0.120
6     1.641    -1.197    -0.085
CN1CC(=O)N(CC1=O)C
6     2.422    -1.495     0.132
7     1.194    -0.726    -0.013
6    -0.059    -1.463    -0.191
6    -1.310    -0.616    -0.034
8    -2.389    -1.197     0.085
7    -1.196     0.716    -0.023
6     0.054     1.440    -0.222
6     1.293     0.607    -0.027
8     2.379     1.189     0.091
6    -2.385     1.552     0.151
CN1CC(=C)C(=O)C(=C)C1
6     3.091     0.023    -0.262
7     1.637     0.008    -0.323
6     1.086     1.214     0.286
6    -0.396     1.267     0.124
6    -1.147     2.390     0.129
6    -1.125    -0.004    -0.048
8    -2.318    -0.028    -0.332
6    -0.370    -1.275     0.153
6    -1.065    -2.417     0.089
6     1.106    -1.170     0.348
CC1Cc2c(C1)cccc2
6    -3.542     0.003    -0.137
6    -2.105     0.008     0.369
6    -1.263    -1.223    -0.060
6     0.160    -0.706    -0.034
6     0.164     0.691    -0.033
6    -1.261     1.209    -0.124
6     1.350     1.414     0.010
6     2.561     0.704     0.033
6     2.565    -0.690     0.003
6     1.371    -1.410    -0.027
CC1CN(C)CCN(C1)C
6    -1.100    -2.334    -0.600
6    -0.237    -1.559     0.395
6     1.014    -1.044    -0.349
7     1.596     0.181     0.216
6     3.056     0.167     0.121
6     1.055     1.366    -0.450
6    -0.354     1.722    -0.021
7    -1.311     0.620    -0.136
6    -1.093    -0.385     0.911
6    -2.673     1.134    -0.101
CC1=Cc2c(C1)cccc2
6    -3.565     0.031     0.019
6    -2.077     0.036    -0.005
6    -1.263     1.109    -0.023
6     0.147     0.677    -0.018
6     0.191    -0.712    -0.022
6    -1.232    -1.241     0.024
6     1.400    -1.393    -0.011
6     2.560    -0.646    -0.002
6     2.524     0.730     0.028
6     1.317     1.409     0.010
CC1=C[C@@H]2CC[C@](C1)(N2)C
6     2.975     0.717    -0.272
6     1.573     0.249    -0.015
6     1.289    -0.999     0.340
6    -0.137    -1.423     0.568
6    -0.856    -1.666    -0.762
6    -1.288    -0.247    -1.194
6    -0.944     0.686    -0.013
6     0.477     1.272    -0.153
7    -0.962    -0.305     1.103
6    -1.968     1.768     0.214
CC1=CN2[C@H](SC1)CC2=O
6     3.017    -1.613     0.012
6     1.722    -0.842    -0.015
6     0.521    -1.402    -0.179
7    -0.591    -0.596    -0.439
6    -0.539     0.810    -0.783
16     0.500     1.681     0.390
6     1.929     0.647     0.039
6    -2.056     0.872    -0.552
6    -1.874    -0.528     0.030
8    -2.525    -1.303     0.689
CC1=CCn2c(N1)nnn2
6     3.283    -0.754    -0.135
6     1.929    -0.116    -0.027
6     1.652     1.210    -0.110
6     0.266     1.793     0.127
7    -0.685     0.678     0.075
6    -0.380    -0.622     0.093
7     0.902    -1.031     0.178
7    -1.488    -1.330    -0.014
7    -2.491    -0.407    -0.123
7    -2.025     0.795    -0.071
CC1=CCC(=C(O1)N)C#N
6    -3.337     0.120    -0.234
6    -1.917    -0.293    -0.076
6    -1.321    -1.496    -0.109
6     0.135    -1.647     0.308
6     0.850    -0.343     0.069
6     0.173     0.832     0.077
8    -1.182     0.850     0.190
7     0.672     2.065    -0.000
6     2.250    -0.329    -0.079
7     3.393    -0.330    -0.179
CC1=CC([NH+]=C(N1)[S-])(C)C
6    -1.418    -2.894     0.076
6    -0.928    -1.455    -0.096
6    -1.736    -0.420    -0.101
6    -1.296     0.994     0.016
7     0.177     1.012    -0.049
6     1.016    -0.012    -0.017
7     0.482    -1.266    -0.012
16     2.681     0.244     0.013
6    -1.820     1.806    -1.161
6    -1.745     1.626     1.322
CC1=CC(C)(C)CCC1=O
6    -1.992     1.882     0.060
6    -0.880     0.870     0.081
6     0.439     1.164     0.105
6     1.513     0.087    -0.010
6     1.918    -0.076    -1.487
6     2.906     0.522     0.695
6     1.147    -1.237     0.597
6    -0.338    -1.629     0.088
6    -1.333    -0.538     0.004
8    -2.538    -0.785    -0.101
CC1=C(CCC(=O)N1)C#N
6     0.972    -2.199     0.091
6     0.296    -0.894    -0.000
6     0.908     0.315    -0.029
6     0.139     1.607    -0.215
6    -1.291     1.432     0.317
6    -1.934     0.097     0.015
8    -3.154    -0.056    -0.065
7    -1.095    -0.956    -0.084
6     2.331     0.366    -0.002
7     3.479     0.400     0.007
CC1(C)[N+](=O)C=NC1(C)C
6     0.490     1.802     0.939
6     0.178     0.733    -0.089
6     0.358     1.280    -1.509
7     1.133    -0.400     0.039
8     2.377    -0.253     0.238
6     0.460    -1.589    -0.274
7    -0.816    -1.435    -0.338
6    -1.148    -0.056     0.104
6    -2.322     0.471    -0.712
6    -1.552    -0.163     1.571
CC1(C)[C@@H]2CC[C@@]1(C)CC2
6     1.481     1.019    -1.253
6     0.636     0.592    -0.028
6     1.454     1.046     1.235
6    -0.781     1.139    -0.035
6    -1.375     0.462     1.229
6    -0.750    -0.930     1.215
6     0.205    -0.881     0.001
6     1.307    -1.905     0.035
6    -0.726    -0.964    -1.214
6    -1.451     0.421    -1.187
CC1(C)O[C@H]2[C@@H](O1)CCO2
6    -1.822     0.165    -1.550
6    -1.412     0.009    -0.131
6    -2.572    -0.051     0.771
8    -0.568     1.086     0.205
6     0.618     0.655     0.806
6     0.569    -0.863     0.745
8    -0.598    -1.160    -0.027
6     1.827    -1.261    -0.039
6     2.066     0.010    -0.868
8     1.710     1.077     0.022
CC1(C)O[C@H]2C[C@@H]1CCC2
6     1.544    -1.441     0.819
6     1.164    -0.171     0.068
6     2.434     0.575    -0.313
8     0.393     0.681     0.972
6    -0.723     1.261     0.276
6    -0.411     1.061    -1.207
6     0.191    -0.343    -1.130
6    -0.964    -1.333    -0.856
6    -1.763    -1.008     0.415
6    -1.995     0.492     0.634
CC1(C)O[C@@H]2[C@H](O1)COC2
6     2.233    -0.043    -1.425
6     1.465    -0.002    -0.123
6     2.360     0.044     1.096
8     0.579     1.115    -0.142
6    -0.507     0.790     0.712
6    -0.503    -0.753     0.755
8     0.587    -1.125    -0.072
6    -1.818    -1.125     0.098
8    -2.210    -0.030    -0.677
6    -1.839     1.142     0.073
CC1(C)O[C@@H]2[C@H](O1)CNC2
6     2.179     0.014    -1.429
6     1.440    -0.006    -0.110
6     2.363     0.013     1.092
8     0.548     1.101    -0.109
6    -0.564     0.783     0.727
6    -0.555    -0.770     0.709
8     0.559    -1.128    -0.096
6    -1.858    -1.214     0.047
7    -2.251     0.007    -0.696
6    -1.856     1.206     0.050
CC1(C)O[C@@H]2[C@H](O1)CCO2
6    -2.104     0.008    -1.474
6    -1.433    -0.011    -0.129
6    -2.413    -0.125     1.028
8    -0.513    -1.099    -0.072
6     0.608    -0.709     0.692
6     0.534     0.825     0.752
8    -0.634     1.146    -0.002
6     1.778     1.288     0.001
6     2.163     0.063    -0.812
8     1.797    -1.052     0.031
CC1(C)O[C@@H]2[C@H](O1)CCC2
6    -2.079    -0.025    -1.451
6    -1.400     0.012    -0.126
6    -2.357     0.084     1.019
8    -0.560    -1.143    -0.007
6     0.591    -0.793     0.741
6     0.604     0.758     0.720
8    -0.492     1.108    -0.107
6     1.885     1.220     0.057
6     2.289     0.012    -0.800
6     1.868    -1.222    -0.008
CC1(C)OCC(CO1)(C)C
6    -2.324     0.848     0.868
6    -1.425    -0.004    -0.006
6    -2.213    -0.926    -0.909
8    -0.610     0.905    -0.724
6     0.602     0.307    -1.227
6     1.542     0.008    -0.025
6     0.606    -0.170     1.194
8    -0.588    -0.850     0.795
6     2.495     1.151     0.323
6     2.311    -1.289    -0.312
CC1(C)COP(=O)(OC1)[O-]
6     3.115     0.787    -0.200
6     1.826    -0.011     0.037
6     2.190    -1.460     0.285
6     0.981     0.604     1.182
8    -0.296    -0.073     1.277
15    -1.225     0.033    -0.020
8    -1.521     1.467    -0.281
8    -0.280    -0.567    -1.151
6     1.014     0.111    -1.261
8    -2.381    -0.914     0.160
CC1(C)CCCC([NH2+]1)(C)C
6     2.460    -0.875    -0.849
6     1.329    -0.259    -0.030
6     1.586    -0.526     1.454
6     1.243     1.236    -0.353
6    -0.005     1.921     0.169
6    -1.242     1.225    -0.380
6    -1.329    -0.263    -0.036
7    -0.002    -0.922    -0.522
6    -2.470    -0.893    -0.821
6    -1.570    -0.490     1.455
CC1(C)CCCC(N1)(C)C
6    -2.416     0.925    -0.823
6    -1.285     0.274    -0.017
6    -1.604     0.439     1.473
6    -1.230    -1.211    -0.412
6     0.006    -1.923     0.116
6     1.234    -1.207    -0.412
6     1.285     0.280    -0.023
7    -0.002     0.903    -0.462
6     2.393     0.942    -0.839
6     1.619     0.427     1.476
CC1(C)CCC([N+]1=O)(C)C
6    -2.177    -0.261    -1.105
6    -1.249     0.198     0.001
6    -1.912     0.025     1.357
6    -0.699     1.613    -0.263
6     0.691     1.598     0.310
6     1.254     0.206     0.003
7     0.009    -0.587    -0.028
8     0.000    -1.856    -0.030
6     1.936     0.096    -1.343
6     2.146    -0.320     1.114
CC1(C)C=CC([N+]1=O)(C)C
6     2.093    -0.131     1.217
6     1.252     0.217     0.002
6     2.018    -0.075    -1.276
6     0.650     1.589     0.035
6    -0.667     1.571     0.051
6    -1.248     0.201    -0.010
7    -0.002    -0.591     0.017
8     0.005    -1.857     0.012
6    -2.085    -0.119     1.227
6    -2.017    -0.090    -1.282
CC(=C1[C@@H]2[C@H]3[C@@H]2[C@H]2[C@@H]1[C@@H]32)C
6    -2.639    -1.268    -0.023
6    -1.837     0.001     0.009
6    -0.502     0.008     0.011
6     0.446     1.148    -0.012
6     1.685     0.761    -0.805
6     1.702     0.785     0.766
6     1.690    -0.766     0.791
6     0.427    -1.140     0.023
6     1.679    -0.795    -0.772
6    -2.650     1.266     0.012
CC(=C1[C@@H]2C=C[C@H]1C=C2)C
6    -2.527     1.258    -0.120
6    -1.711    -0.000     0.000
6    -0.382     0.000     0.000
6     0.655     1.110    -0.182
6     1.458     0.463    -1.334
6     1.461    -0.871    -1.115
6     0.655    -1.110     0.182
6     1.458    -0.463     1.334
6     1.461     0.871     1.115
6    -2.527    -1.258     0.120
C=c1sc2n(c1=O)ncn2
6    -2.950    -0.006    -0.055
6    -1.620     0.139    -0.007
16    -0.690     1.647     0.017
6     0.779     0.726     0.008
7     0.581    -0.604     0.005
6    -0.740    -1.065     0.007
8    -1.063    -2.219     0.030
7     1.787    -1.261    -0.013
6     2.633    -0.248    -0.026
7     2.054     1.018    -0.005
C=[P-]1(=O)OCC(CO1)(C)C
6     1.719    -1.681    -0.411
15     1.262    -0.014    -0.008
8     2.364     0.906     0.216
8     0.328    -0.131     1.258
6    -1.002    -0.683     1.093
6    -1.795     0.023     0.003
6    -1.006    -0.097    -1.286
8     0.307     0.504    -1.154
6    -3.124    -0.707    -0.170
6    -2.040     1.480     0.367
C=CC#Cc1ccccc1
6    -4.449    -0.124     0.633
6    -3.589     0.092    -0.357
6    -2.162     0.038    -0.256
6    -0.965     0.035    -0.197
6     0.470     0.017    -0.079
6     1.190     1.204     0.003
6     2.569     1.174     0.110
6     3.238    -0.034     0.146
6     2.530    -1.208     0.053
6     1.166    -1.194    -0.055
C=C1OCc2c1cccc2
6     2.346    -1.580     0.011
6     1.557    -0.515    -0.006
8     2.020     0.783    -0.037
6     0.925     1.743     0.049
6    -0.320     0.871     0.010
6     0.085    -0.460     0.008
6    -0.865    -1.456     0.004
6    -2.208    -1.093     0.000
6    -2.576     0.212    -0.002
6    -1.634     1.235    -0.024
C=C1N=Cc2c1cccc2
6     2.354    -1.569     0.043
6     1.599    -0.449    -0.007
7     2.048     0.885    -0.030
6     0.963     1.658    -0.001
6    -0.272     0.878     0.010
6     0.124    -0.460    -0.008
6    -0.827    -1.473    -0.021
6    -2.167    -1.106    -0.018
6    -2.553     0.234     0.012
6    -1.610     1.255     0.024
C=C1N2CC[C@@H]([C@H]1O)CC2
6     1.582     1.855     0.081
6     0.657     0.899     0.160
7    -0.720     1.180    -0.153
6    -1.040     0.465    -1.409
6    -0.740    -1.051    -1.287
6    -0.330    -1.351     0.163
6     0.924    -0.554     0.531
8     2.125    -1.062    -0.056
6    -1.459    -0.880     1.084
6    -1.585     0.656     0.930
C=C1N2CC[C@@H]([C@@H]1O)CC2
6    -1.671     1.783     0.106
6    -0.699     0.873     0.123
7     0.639     1.180    -0.317
6     1.582     0.852     0.772
6     1.518    -0.650     1.161
6     0.410    -1.314     0.328
6    -0.893    -0.558     0.610
8    -2.016    -1.116    -0.070
6     0.757    -1.186    -1.152
6     0.936     0.311    -1.485
C=C1C[C@@H](O)C(=C)[C@@H](C1)O
6     2.823    -1.087     0.126
6     1.541    -0.654     0.263
6     1.293     0.716     0.907
6     0.172     1.463     0.171
8     0.572     1.686    -1.170
6    -1.059     0.612     0.194
6    -2.162     1.042     0.846
6    -0.959    -0.728    -0.524
6     0.320    -1.511    -0.172
8    -2.049    -1.576    -0.189
C=C1CNc2c1cccc2
6     2.376    -1.585     0.037
6     1.628    -0.500    -0.005
6     2.145     0.894    -0.040
7     0.846     1.731     0.012
6    -0.280     0.868     0.001
6     0.156    -0.431    -0.001
6    -0.762    -1.489    -0.017
6    -2.132    -1.137    -0.017
6    -2.527     0.130     0.011
6    -1.592     1.231     0.017
C=C1CCc2c1cccc2
6     2.330     1.579    -0.312
6     1.649     0.487     0.036
6     2.136    -0.935     0.338
6     0.917    -1.847    -0.141
6    -0.249    -0.899    -0.046
6     0.177     0.416     0.066
6    -0.750     1.445     0.155
6    -2.093     1.135     0.078
6    -2.517    -0.175    -0.059
6    -1.599    -1.207    -0.115
C=C1CC[N@]2N1C(=O)CC2
6    -2.092     1.532    -0.266
6    -1.437     0.369    -0.111
6    -1.925    -0.943     0.473
6    -0.636    -1.762     0.625
7     0.158    -1.268    -0.520
7    -0.090     0.166    -0.500
6     0.989     0.868     0.080
8     0.994     2.059     0.291
6     2.074    -0.136     0.367
6     1.625    -1.386    -0.364
C=C1C=Cc2c1cccc2
6    -2.571     1.436    -0.105
6    -1.642     0.466     0.028
6    -2.036    -0.972     0.060
6    -0.929    -1.732     0.007
6     0.258    -0.880    -0.009
6    -0.155     0.473     0.029
6     0.787     1.477     0.058
6     2.145     1.129     0.023
6     2.542    -0.189    -0.036
6     1.601    -1.209    -0.056
C=C1C=C[C@@H]2[C@H]1CC=CN2
6     2.786    -1.124     0.274
6     1.738    -0.290     0.117
6     1.733     0.986    -0.612
6     0.610     1.634    -0.433
6    -0.258     0.936     0.553
6     0.271    -0.515     0.536
6    -0.481    -1.493    -0.403
6    -1.935    -1.266    -0.353
6    -2.486    -0.076    -0.027
7    -1.696     1.035     0.298
C=C1C=C(Cl)C(=O)C(=C1)Cl
6    -0.031    -3.519     0.003
6     0.000    -2.133     0.005
6    -1.223    -1.367    -0.032
6    -1.221    -0.022    -0.009
17    -2.718     0.853    -0.005
6     0.007     0.777     0.016
8     0.008     2.007     0.028
6     1.225    -0.035     0.021
6     1.233    -1.380     0.033
17     2.717     0.842    -0.020
C=C1C=C(C)C(=O)C(=C1)C
6     3.159    -0.021    -0.040
6     1.787    -0.049    -0.027
6     1.053     1.189     0.056
6    -0.285     1.260     0.029
6    -1.044     2.567     0.060
6    -1.073     0.020    -0.038
8    -2.311     0.048    -0.097
6    -0.348    -1.259     0.000
6     0.999    -1.263    -0.023
6    -1.169    -2.509     0.112
C1[N@@]2C[N@@]3C[N@]1C[N@H+](C2)C3
6     0.162    -1.259    -1.099
7    -1.125    -0.818    -0.527
6    -1.322     0.600    -0.855
7    -0.220     1.431    -0.345
6     1.046     0.946    -0.919
7     1.288    -0.464    -0.580
6     1.365    -0.618     0.847
7     0.056    -0.148     1.488
6    -1.088    -0.979     0.900
6    -0.161     1.308     1.085
C1[N@@]2C[N@@]3C[N@]1CP(C2)C3
6     1.187     0.009    -1.374
7     0.807     1.244    -0.677
6     1.253     1.145     0.709
7     0.786    -0.058     1.409
6     1.192    -1.233     0.626
7     0.720    -1.220    -0.751
6    -0.746    -1.375    -0.802
15    -1.649     0.044     0.013
6    -0.657     1.417    -0.752
6    -0.673    -0.037     1.582
C1[C@@H]2C[N@@]3C[N@]1C[N@](C2)C3
6    -1.101    -1.097     0.800
6    -0.149    -0.149     1.548
6    -0.473     1.281     1.082
7    -0.312     1.420    -0.390
6    -1.248     0.461    -1.020
7    -0.952    -0.953    -0.665
6     0.449    -1.221    -1.052
7     1.415    -0.333    -0.377
6     1.280    -0.478     1.089
6     1.068     1.046    -0.776
C1[C@@H]2C[C@@H]3C[C@H]1O[C@H](O2)O3
6     0.114    -1.313     1.212
6     1.287    -0.590     0.571
6     1.244     0.889     0.944
6    -0.095     1.451     0.469
6    -1.313     0.710     1.005
6    -1.170    -0.757     0.610
8    -1.115    -0.819    -0.817
6    -0.018    -0.099    -1.309
8     1.189    -0.659    -0.852
8    -0.111     1.262    -0.960
C1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3
6    -0.927     1.252     0.808
6    -1.485     0.289    -0.219
6    -1.340    -1.122     0.234
6     0.167    -1.422     0.417
6     0.691    -0.548     1.493
6     0.554     0.913     1.074
6     1.311     1.128    -0.184
6     0.800     0.230    -1.280
6    -0.701     0.487    -1.523
6     0.930    -1.206    -0.819
C1[BH-]2C[C@@H]3C[C@H]1C[C@H](C2)C3
6    -0.001     1.509    -1.046
5    -0.001    -0.011    -1.581
6    -1.317    -0.777    -1.022
6    -1.261    -0.719     0.516
6    -1.245     0.732     0.991
6     0.001     1.455     0.489
6     1.247     0.732     0.989
6     1.261    -0.719     0.514
6     1.316    -0.777    -1.024
6     0.001    -1.426     1.016
C1OC(=O)O[C@H]2[C@@H]1OCC2
6     0.271    -1.730    -0.527
8     1.402    -1.033     0.069
6     1.503     0.290     0.077
8     2.470     0.800     0.576
8     0.531     1.044    -0.416
6    -0.712     0.509    -0.982
6    -0.964    -0.890    -0.524
8    -1.466    -0.754     0.818
6    -2.151     0.471     0.915
6    -1.858     1.273    -0.354
C1NCc2c(O1)cccc2
6     2.185    -0.598     0.468
7     2.408     0.641    -0.183
6     1.226     1.491    -0.094
6    -0.069     0.717    -0.055
6    -0.086    -0.663    -0.090
8     1.102    -1.379    -0.085
6    -1.299    -1.387    -0.112
6    -2.471    -0.628    -0.010
6    -2.492     0.755     0.141
6    -1.268     1.402     0.080
C1NCc2c(N1)cccc2
6     2.362     0.688     0.284
7     2.351    -0.635    -0.356
6     1.236    -1.479     0.116
6    -0.071    -0.719     0.084
6    -0.056     0.684     0.040
7     1.136     1.381    -0.030
6    -1.280     1.372    -0.047
6    -2.479     0.683    -0.082
6    -2.491    -0.706    -0.014
6    -1.287    -1.393     0.069
C1C[C@@H]2[O+]3[C@H]1CC[C@@H]3CC2
6     1.288    -1.715     0.143
6    -0.153    -1.796     0.660
6    -0.950    -1.075    -0.374
8     0.010    -0.005    -0.882
6     1.447    -0.303    -0.391
6     1.643     0.808     0.632
6     0.827     1.973     0.139
6    -0.450     1.359    -0.370
6    -1.525     1.014     0.640
6    -2.140    -0.258     0.096
C1C[C@@H]2C=C3[C@@H]2C[C@@H]1CN3
6     0.498    -1.405     0.945
6     1.809    -0.787     0.436
6     1.622     0.597    -0.176
6     0.740     1.467     0.716
6    -0.326     1.217    -0.045
6     0.398     0.532    -1.164
6    -0.201    -0.837    -1.421
6    -0.686    -1.356    -0.064
6    -1.895    -0.535     0.412
7    -1.680     0.949     0.309
C1COc2c(O1)cccc2
6     2.264     0.659    -0.312
6     2.256    -0.650     0.318
8     1.104    -1.427    -0.050
6    -0.056    -0.701    -0.028
6    -0.044     0.690     0.016
8     1.122     1.407     0.050
6    -1.236     1.382     0.054
6    -2.453     0.707     0.032
6    -2.439    -0.687    -0.025
6    -1.256    -1.374    -0.057
C1CO[N@]2[C@@H](C1)CCCO2
6     2.234     0.898    -0.448
6     2.118    -0.616    -0.435
8     1.295    -1.035     0.715
7    -0.023    -0.548     0.676
6    -0.073     0.925     0.575
6     0.836     1.564    -0.518
6    -1.575     1.332     0.568
6    -2.442     0.424    -0.350
6    -2.016    -1.044    -0.389
8    -0.586    -1.099    -0.558
C1CO[C@H]2[C@H](C1)OCOC2
6    -2.521     0.758     0.151
6    -2.456    -0.703    -0.260
8    -1.262    -1.342     0.187
6    -0.085    -0.668    -0.273
6    -0.042     0.735     0.305
6    -1.250     1.552    -0.130
8     1.158     1.366    -0.145
6     2.305     0.633     0.264
8     2.289    -0.692    -0.242
6     1.140    -1.417     0.208
C1CNc2c(O1)cccc2
6    -2.340    -0.647    -0.276
6    -2.312     0.710     0.457
7    -1.171     1.459    -0.108
6     0.075     0.759    -0.096
6     0.030    -0.638    -0.029
8    -1.139    -1.366    -0.024
6     1.203    -1.378     0.086
6     2.428    -0.737     0.103
6     2.486     0.655    -0.006
6     1.312     1.393    -0.081
C1CNc2c(N1)cccc2
6     2.349     0.691    -0.363
6     2.426    -0.716     0.244
7     1.174    -1.378    -0.053
6    -0.015    -0.690     0.026
6    -0.062     0.706     0.079
7     1.174     1.444     0.127
6    -1.285     1.377     0.022
6    -2.481     0.663    -0.023
6    -2.434    -0.723    -0.041
6    -1.236    -1.385    -0.031
C1CNC2=NCCCN2C1
6     2.494    -0.666     0.185
6     2.334     0.689    -0.363
7     1.160     1.328     0.247
6    -0.074     0.668     0.084
7    -1.135     1.365    -0.063
6    -2.415     0.674    -0.211
6    -2.416    -0.752     0.297
6    -1.197    -1.456    -0.249
7     0.005    -0.713     0.117
6     1.241    -1.466    -0.094
C1CCc2c(O1)cccc2
6    -2.315     0.623     0.400
6    -2.361    -0.686    -0.401
6    -1.214    -1.599     0.028
6     0.050    -0.775     0.070
6     0.022     0.612    -0.005
8    -1.157     1.326    -0.051
6     1.184     1.356    -0.085
6     2.403     0.722    -0.075
6     2.458    -0.644     0.030
6     1.314    -1.375     0.105
C1CCc2c(N1)cccc2
6    -2.352     0.711     0.376
6    -2.465    -0.663    -0.271
6    -1.228    -1.538     0.038
6     0.031    -0.729     0.016
6     0.038     0.656    -0.034
7    -1.166     1.342    -0.139
6     1.231     1.349    -0.037
6     2.420     0.690    -0.002
6     2.433    -0.682     0.026
6     1.251    -1.359     0.050
C1CCc2c(C1)nccc2
6     2.428    -0.683     0.396
6     2.490     0.645    -0.342
6     1.300     1.496     0.026
6    -0.001     0.738     0.026
6    -0.054    -0.665    -0.029
6     1.222    -1.493    -0.089
7    -1.214    -1.336    -0.073
6    -2.355    -0.637    -0.031
6    -2.400     0.739     0.050
6    -1.213     1.419     0.078
C1CCc2c(C1)cccc2
6     2.530    -0.712    -0.317
6     2.481     0.657     0.389
6     1.205     1.565    -0.103
6    -0.067     0.725    -0.061
6     0.001    -0.655    -0.007
6     1.318    -1.405     0.058
6    -1.197    -1.386     0.047
6    -2.450    -0.769     0.061
6    -2.508     0.633    -0.001
6    -1.313     1.347    -0.065
C1CC[N+]2=C(N1)NCCC2
6    -2.434    -0.696    -0.309
6    -2.413     0.653     0.414
6    -1.243     1.475    -0.082
7    -0.007     0.703     0.009
6    -0.004    -0.628     0.010
7    -1.133    -1.319    -0.145
7     1.139    -1.314     0.169
6     2.462    -0.683     0.273
6     2.388     0.658    -0.450
6     1.244     1.471     0.105
C1CC[C@H]2[C@H](C1)NCCC2
6    -2.527     0.713     0.097
6    -2.486    -0.733    -0.395
6    -1.275    -1.484     0.152
6     0.024    -0.738    -0.159
6    -0.060     0.663     0.450
6    -1.208     1.448    -0.169
7     1.250     1.336     0.327
6     2.235     0.729    -0.565
6     2.562    -0.727    -0.151
6     1.275    -1.429     0.358
C1CC[C@@H]2[C@@H](C1)CCCC2
6     2.532    -0.699    -0.234
6     2.522     0.723     0.264
6     1.269     1.434    -0.181
6    -0.007     0.720     0.226
6    -0.005    -0.740    -0.260
6     1.280    -1.439     0.167
6    -1.265    -1.456     0.188
6    -2.528    -0.713    -0.229
6    -2.524     0.726     0.258
6    -1.275     1.444    -0.198
C1CCN2C(=[NH+]CCC2)N1
6    -2.377     0.623     0.397
6    -2.408    -0.656    -0.387
6    -1.218    -1.473    -0.049
7    -0.005    -0.678    -0.020
6     0.016     0.670    -0.020
7     1.135     1.353    -0.131
6     2.410     0.628    -0.319
6     2.376    -0.686     0.418
6     1.220    -1.463     0.023
7    -1.147     1.346     0.097
C1CCC2(NC1)CCCC2
6     2.405     0.387     0.559
6     1.805     1.312    -0.484
6     0.532     0.702    -1.110
6    -0.262    -0.224    -0.170
7     0.660    -1.295     0.338
6     2.115    -1.070     0.212
6    -1.513    -0.802    -0.903
6    -2.705    -0.388    -0.040
6    -2.287     0.955     0.549
6    -0.861     0.639     0.991
C1CCC2(CC1)OCCO2
6     2.678     0.186     0.015
6     1.742     1.394     0.096
6     0.450     1.019     0.835
6    -0.234    -0.192     0.235
6     0.693    -1.374     0.214
6     1.970    -1.047    -0.540
8    -0.688     0.052    -1.095
6    -2.008     0.497    -1.038
6    -2.491     0.140     0.351
8    -1.414    -0.519     0.969
C1CCC2(CC1)CCCN2
6    -2.730    -0.144    -0.040
6    -1.819    -1.322    -0.123
6    -0.499    -1.018    -0.833
6     0.214     0.190    -0.195
6    -0.733     1.362    -0.087
6    -2.023     1.005     0.657
6     0.873    -0.187     1.157
6     2.266    -0.732     0.861
6     2.725     0.204    -0.270
7     1.480     0.550    -0.966
C1CC(=O)Oc2c1scn2
6    -0.412     1.784    -0.280
6    -1.675     1.333     0.507
6    -2.152    -0.037     0.064
8    -3.290    -0.351    -0.094
8    -1.197    -1.018    -0.130
6     0.138    -0.641    -0.058
6     0.556     0.646    -0.138
16     2.266     0.645    -0.013
6     2.245    -1.092     0.136
7     1.054    -1.622     0.090
C1=Nc2c(NC1)cccc2
6     2.304    -0.739     0.039
7     1.193    -1.366     0.184
6    -0.018    -0.670     0.015
6    -0.043     0.724     0.073
7     1.167     1.362     0.213
6     2.342     0.740    -0.428
6    -1.271     1.390     0.062
6    -2.438     0.657    -0.031
6    -2.418    -0.719    -0.114
6    -1.209    -1.378    -0.080
C1=Nc2c(CO1)cccc2
6    -2.187    -0.744    -0.083
7    -1.118    -1.379     0.142
6     0.087    -0.655     0.089
6     0.101     0.739     0.088
6    -1.220     1.425     0.310
8    -2.273     0.599    -0.279
6     1.309     1.404    -0.020
6     2.493     0.686    -0.107
6     2.466    -0.687    -0.080
6     1.283    -1.359     0.009
C1=Nc2c(CN1)cccc2
6     2.236     0.716     0.028
7     1.158     1.392    -0.037
6    -0.051     0.659    -0.015
6    -0.074    -0.728    -0.023
6     1.209    -1.508    -0.093
7     2.374    -0.642     0.083
6    -1.285    -1.388     0.010
6    -2.482    -0.682     0.033
6    -2.435     0.699     0.024
6    -1.236     1.357    -0.018
C1=Cc2c(SC1)cccc2
6    -2.029     1.453    -0.022
6    -0.749     1.757     0.240
6     0.379     0.855     0.096
6     0.200    -0.533     0.042
16    -1.407    -1.222     0.173
6    -2.363     0.098    -0.573
6     1.302    -1.367    -0.052
6     2.573    -0.852    -0.129
6     2.763     0.503    -0.095
6     1.681     1.348     0.030
C1=Cc2c(OC1)cccc2
6     2.370    -0.812    -0.008
6     1.216    -1.454     0.127
6    -0.057    -0.760     0.030
6    -0.040     0.623     0.048
8     1.148     1.291     0.218
6     2.342     0.674    -0.340
6    -1.195     1.365    -0.003
6    -2.408     0.703    -0.060
6    -2.464    -0.666    -0.061
6    -1.293    -1.394    -0.023
C1=Cc2c(NC1)cccc2
6     2.359     0.770    -0.042
6     1.258     1.441     0.226
6    -0.020     0.726     0.114
6    -0.039    -0.662     0.154
7     1.230    -1.382     0.258
6     2.331    -0.679    -0.500
6    -1.220    -1.369     0.053
6    -2.419    -0.683    -0.086
6    -2.436     0.688    -0.169
6    -1.247     1.381    -0.050
C1=Cc2c(CO1)cccc2
6    -2.276     0.740    -0.119
6    -1.171     1.440     0.128
6     0.124     0.741     0.117
6     0.082    -0.657     0.118
6    -1.248    -1.296     0.371
8    -2.321    -0.608    -0.286
6     1.246    -1.395    -0.037
6     2.455    -0.755    -0.140
6     2.516     0.618    -0.085
6     1.362     1.373     0.028
C1=Cc2c(CN1)cccc2
6    -2.332    -0.774    -0.101
6    -1.182    -1.399     0.114
6     0.070    -0.708     0.105
6     0.041     0.684     0.075
6    -1.260     1.416     0.265
7    -2.385     0.614    -0.237
6     1.244     1.393    -0.028
6     2.445     0.705    -0.109
6     2.471    -0.666    -0.067
6     1.284    -1.366     0.022
C1=Cc2c(CC1)cccc2
6     2.400    -0.740    -0.026
6     1.277    -1.402     0.181
6    -0.020    -0.695     0.075
6    -0.026     0.695     0.091
6     1.270     1.448     0.226
6     2.422     0.717    -0.366
6    -1.246     1.372     0.044
6    -2.440     0.683    -0.064
6    -2.408    -0.694    -0.114
6    -1.229    -1.383    -0.046
C1=CS/C(=C\2/SC=CS2)/S1
6    -3.174     0.683     0.021
6    -3.187    -0.659     0.027
16    -1.628    -1.476     0.021
6    -0.673    -0.003    -0.023
6     0.672     0.001    -0.022
16     1.626     1.476    -0.001
6     3.187     0.663     0.051
6     3.176    -0.688     0.062
16     1.607    -1.479    -0.045
16    -1.605     1.479    -0.019
C1=CS/C(=C\2/NC=CN2)/[CH-]1
6     2.612    -1.148     0.025
6     2.833     0.172     0.019
16     1.487     1.104    -0.007
6     0.472    -0.233    -0.038
6    -0.954    -0.109    -0.039
7    -1.826    -1.116    -0.033
6    -3.104    -0.622     0.019
6    -2.994     0.728     0.051
7    -1.655     1.031    -0.000
6     1.225    -1.637     0.021
C1=CCc2c(O1)cccc2
6    -2.293    -0.623    -0.228
6    -2.361     0.716    -0.270
6    -1.226     1.534     0.297
6     0.063     0.771     0.104
6     0.030    -0.608     0.111
8    -1.182    -1.310     0.164
6     1.188    -1.376     0.028
6     2.403    -0.736    -0.078
6     2.471     0.657    -0.137
6     1.299     1.409    -0.043
C1=CCc2c(C1)cccc2
6     2.487     0.653     0.074
6     2.479    -0.655     0.079
6     1.250    -1.516    -0.057
6    -0.030    -0.696    -0.060
6    -0.024     0.694    -0.061
6     1.259     1.511    -0.064
6    -1.256     1.387    -0.004
6    -2.448     0.697     0.056
6    -2.452    -0.685     0.045
6    -1.264    -1.391    -0.008
C1=CC=[B-]2[N+](=C1)C=CC=C2
6     2.373    -0.733    -0.041
6     2.471     0.658     0.020
6     1.375     1.423     0.055
5     0.008     0.785     0.005
7    -0.019    -0.668     0.015
6     1.182    -1.353    -0.035
6    -1.211    -1.376     0.024
6    -2.390    -0.732     0.032
6    -2.465     0.697    -0.015
6    -1.320     1.487    -0.063
C#Cc1cccc(c1)C#C
6     3.451     1.359     0.048
6     2.444     0.732    -0.012
6     1.206     0.001    -0.034
6     1.197    -1.397    -0.027
6    -0.002    -2.097     0.009
6    -1.200    -1.394     0.040
6    -1.205     0.003     0.006
6     0.001     0.698    -0.032
6    -2.442     0.734     0.003
6    -3.450     1.360     0.000
C#Cc1ccc(cc1)C#C
6    -4.031    -0.001     0.007
6    -2.837     0.004    -0.006
6    -1.399     0.002    -0.008
6    -0.693     1.214    -0.001
6     0.699     1.218     0.001
6     1.399    -0.002     0.008
6     0.693    -1.214     0.001
6    -0.699    -1.218    -0.001
6     2.837    -0.004     0.006
6     4.031     0.001    -0.007
C#Cc1c[nH]c(=O)[nH]c1=O
6     3.565    -0.496     0.054
6     2.381    -0.497     0.027
6     0.948    -0.418     0.000
6     0.129    -1.544    -0.053
7    -1.294    -1.392    -0.046
6    -1.871    -0.098     0.022
8    -3.089     0.076     0.053
7    -1.021     1.025     0.000
6     0.342     0.861    -0.010
8     0.992     1.891    -0.044
C#CC#Cc1ccccc1
6    -4.686     0.019     0.144
6    -3.527    -0.009     0.011
6    -2.130    -0.014    -0.086
6    -0.948    -0.008    -0.108
6     0.490    -0.007    -0.069
6     1.192     1.199    -0.045
6     2.567     1.203     0.045
6     3.260     0.008     0.102
6     2.579    -1.193     0.045
6     1.204    -1.198    -0.039
Brc1scc2c1OCCO2
35     2.084    -0.506    -0.022
6     0.433     0.357     0.024
16     0.293     2.066     0.008
6    -1.443     1.983     0.040
6    -1.839     0.663     0.047
6    -0.776    -0.263     0.036
8    -0.943    -1.614     0.025
6    -2.306    -1.985     0.330
6    -3.263    -1.107    -0.423
8    -3.152     0.262     0.030
Brc1n[nH]c2c1cccc2
35     2.086     0.302    -0.009
6     0.386    -0.469     0.032
7     0.253    -1.771     0.010
7    -1.098    -1.993     0.004
6    -1.797    -0.825     0.004
6    -0.853     0.214     0.031
6    -1.258     1.542     0.037
6    -2.613     1.760     0.005
6    -3.574     0.736    -0.033
6    -3.182    -0.576    -0.030
Brc1cncc2c1nsn2
35    -2.197    -0.451    -0.005
6    -0.619     0.571     0.014
6    -0.651     1.941     0.001
7     0.455     2.725     0.001
6     1.672     2.187     0.002
6     1.810     0.760    -0.002
6     0.641    -0.064     0.022
7     0.911    -1.377     0.024
16     2.517    -1.504    -0.003
7     2.955     0.045    -0.023
Brc1cccc2c1ccs2
35     2.286    -0.357     0.002
6     0.616     0.543     0.012
6     0.596     1.905     0.043
6    -0.624     2.566    -0.001
6    -1.836     1.942    -0.019
6    -1.809     0.530    -0.055
6    -0.556    -0.192    -0.043
6    -0.854    -1.644    -0.043
6    -2.251    -1.979     0.033
16    -3.180    -0.485     0.022
Brc1cccc2c1cc[nH]2
35     1.991    -0.220     0.008
6     0.237     0.506    -0.025
6     0.062     1.872    -0.040
6    -1.230     2.408     0.002
6    -2.358     1.601     0.033
6    -2.148     0.220    -0.002
6    -0.864    -0.353    -0.020
6    -1.025    -1.784    -0.030
6    -2.339    -2.035    -0.001
7    -3.070    -0.834     0.021
Brc1cccc2c1OCO2
35    -2.003     0.176     0.002
6    -0.289    -0.606    -0.031
6     0.003    -1.981    -0.036
6     1.320    -2.422     0.002
6     2.397    -1.534     0.012
6     2.077    -0.194     0.011
6     0.782     0.247     0.012
8     0.754     1.615     0.068
6     2.113     2.018    -0.131
8     2.944     0.861     0.042
Brc1ccc2c(c1)scn2
35    -2.692     0.218     0.005
6    -0.842    -0.250    -0.021
6    -0.492    -1.606    -0.024
6     0.838    -1.970    -0.003
6     1.810    -0.975     0.013
6     1.428     0.375     0.004
6     0.084     0.748    -0.016
16     2.831     1.387    -0.003
6     3.809    -0.076     0.001
7     3.187    -1.202     0.016
Brc1ccc2c(c1)cco2
35    -2.431     0.131    -0.011
6    -0.546    -0.121     0.029
6    -0.078    -1.447     0.020
6     1.282    -1.698     0.004
6     2.117    -0.599     0.008
6     1.666     0.722     0.026
6     0.285     0.974     0.048
6     2.867     1.499    -0.005
6     3.938     0.667    -0.033
8     3.484    -0.651    -0.020
Brc1ccc2c(c1)cc[nH]2
35     2.386    -0.149    -0.004
6     0.508     0.162     0.016
6     0.049     1.481     0.002
6    -1.299     1.740     0.007
6    -2.167     0.667     0.002
6    -1.715    -0.677     0.003
6    -0.330    -0.918     0.019
6    -2.863    -1.511     0.002
6    -3.939    -0.683    -0.011
7    -3.531     0.624    -0.010
Brc1ccc2c(c1)[nH]cc2
35    -2.383    -0.160    -0.001
6    -0.516     0.185    -0.006
6    -0.073     1.510     0.019
6     1.277     1.795     0.016
6     2.199     0.736    -0.002
6     1.709    -0.587     0.007
6     0.352    -0.899    -0.026
7     2.821    -1.447     0.029
6     3.974    -0.647     0.003
6     3.640     0.661    -0.038
Brc1ccc2c(c1)OCO2
35    -2.455    -0.158     0.000
6    -0.594     0.233     0.001
6    -0.147     1.546     0.011
6     1.230     1.777     0.011
6     2.064     0.690    -0.002
6     1.598    -0.591     0.012
6     0.267    -0.871    -0.003
8     2.649    -1.477    -0.049
6     3.801    -0.673     0.111
8     3.441     0.681    -0.058
Brc1ccc2c(c1)CCO2
35    -2.438     0.138    -0.019
6    -0.558    -0.157     0.030
6    -0.089    -1.458     0.014
6     1.284    -1.700     0.014
6     2.127    -0.609     0.030
6     1.657     0.700     0.058
6     0.291     0.939     0.065
6     2.848     1.624     0.093
6     4.007     0.661    -0.217
8     3.491    -0.689     0.027
Brc1ccc2c(c1)CCN2
35    -2.406     0.156    -0.003
6    -0.537    -0.172     0.013
6    -0.081    -1.474     0.017
6     1.286    -1.745     0.002
6     2.165    -0.677    -0.004
6     1.700     0.631     0.001
6     0.347     0.897     0.008
6     2.867     1.593    -0.003
6     4.099     0.703     0.015
7     3.570    -0.681    -0.023
Brc1cc2nc[nH]c2nc1
35    -2.408     0.145     0.020
6    -0.528    -0.117    -0.059
6     0.320     0.981    -0.057
6     1.676     0.683    -0.040
7     2.801     1.489    -0.022
6     3.821     0.650     0.050
7     3.427    -0.674     0.063
6     2.050    -0.667     0.009
7     1.259    -1.733    -0.014
6    -0.050    -1.426    -0.063
Brc1cc(F)c(c(c1)F)F
35     2.507     0.002     0.001
6     0.624     0.001    -0.009
6    -0.050     1.222     0.031
6    -1.436     1.184     0.017
9    -2.140     2.327    -0.038
6    -2.124    -0.008     0.013
6    -1.425    -1.187    -0.001
6    -0.051    -1.206    -0.009
9    -2.116    -2.340    -0.019
9    -3.465     0.000     0.027
Brc1cc(Br)c(cc1Br)Br
35     2.834    -1.646     0.006
6     1.200    -0.696    -0.014
6     0.002    -1.419    -0.079
6    -1.197    -0.700    -0.045
35    -2.834    -1.647     0.008
6    -1.200     0.697     0.014
6    -0.002     1.419     0.079
6     1.197     0.700     0.045
35     2.834     1.647    -0.008
35    -2.834     1.646    -0.006
Brc1cc(Br)c(c(c1)Br)O
35     3.339    -0.672     0.009
6     1.474    -0.330    -0.029
6     1.050     0.995    -0.003
6    -0.298     1.256     0.012
35    -0.850     3.084    -0.010
6    -1.274     0.266     0.018
6    -0.796    -1.067     0.003
6     0.548    -1.380    -0.049
35    -2.075    -2.463    -0.007
8    -2.600     0.451     0.076
Brc1c[nH]c2c1cccc2
35    -2.028     0.292     0.017
6    -0.414    -0.637    -0.065
6    -0.120    -2.010    -0.045
7     1.255    -2.104     0.009
6     1.821    -0.840     0.010
6     0.776     0.091    -0.037
6     1.053     1.464    -0.053
6     2.372     1.911    -0.030
6     3.381     0.965     0.034
6     3.161    -0.432     0.064
Brc1c(Br)ccc(c1Br)Br
35    -1.652    -1.645    -0.110
6    -0.702    -0.014    -0.023
6    -1.370     1.201    -0.053
35    -3.258     1.147     0.088
6    -0.668     2.422    -0.146
6     0.728     2.332    -0.118
6     1.389     1.133    -0.031
6     0.697    -0.067     0.011
35     1.619    -1.711     0.090
35     3.280     1.156    -0.015
Br[B-]1=[NH+]c2c(N1)cccc2
35     2.506    -0.001    -0.015
5     0.582     0.002     0.045
7    -0.241     1.148     0.079
6    -1.572     0.714     0.026
6    -1.588    -0.705     0.008
7    -0.262    -1.155     0.002
6    -2.768    -1.419     0.032
6    -3.962    -0.695    -0.014
6    -3.948     0.701    -0.065
6    -2.769     1.417    -0.026
BrC1=CC(=O)C(=CC1=O)Br
35    -3.289    -0.192    -0.004
6    -1.420    -0.149    -0.001
6    -0.679    -1.263     0.057
6     0.802    -1.206     0.021
8     1.453    -2.220    -0.031
6     1.420     0.148     0.001
6     0.679     1.263    -0.057
6    -0.802     1.206    -0.021
8    -1.453     2.220     0.031
35     3.289     0.192     0.004
BrC1=CC(=C)C(=O)C(=C1)Br
35    -3.029    -0.597    -0.014
6    -1.323     0.230     0.066
6    -1.223     1.600     0.044
6     0.040     2.204     0.021
6     0.138     3.633    -0.110
6     1.237     1.423     0.040
8     2.421     1.959     0.025
6     1.048     0.029     0.049
6    -0.191    -0.569     0.071
35     2.585    -1.080    -0.018
n1cnn2c(n1)nnc2
7     2.027    -0.694     0.002
6     1.950     0.704    -0.037
7     0.902     1.468     0.015
7    -0.234     0.715     0.017
6    -0.243    -0.658     0.004
7     0.925    -1.364     0.015
7    -1.484    -1.110    -0.011
7    -2.290     0.007    -0.010
6    -1.529     1.094     0.002
n1cnn2c(c1)ccc2
7    -2.063    -0.726    -0.025
6    -2.101     0.709     0.025
7    -0.926     1.372    -0.002
7     0.307     0.656    -0.002
6     0.354    -0.771     0.007
6    -0.851    -1.520     0.007
6     1.700    -1.117     0.007
6     2.496     0.066    -0.002
6     1.531     1.114    -0.009
n1ccn2c(c1)ncc2
7     2.092     0.669    -0.002
6     2.040    -0.691    -0.010
6     0.904    -1.415    -0.005
7    -0.284    -0.721     0.013
6    -0.296     0.657     0.009
6     0.959     1.314     0.006
7    -1.535     1.132    -0.009
6    -2.329     0.022    -0.007
6    -1.597    -1.145     0.002
c1ncc2c(n1)scc2
6     2.134    -0.925    -0.005
7     2.503     0.368    -0.021
6     1.547     1.298    -0.003
6     0.197     0.926     0.023
6    -0.042    -0.461     0.016
7     0.895    -1.418     0.015
16    -1.737    -0.817    -0.007
6    -2.137     0.892    -0.019
6    -1.023     1.675     0.013
c1ncc2c(n1)occ2
6    -2.049     0.742     0.028
7    -2.165    -0.594    -0.003
6    -1.057    -1.378     0.001
6     0.226    -0.779     0.007
6     0.282     0.603    -0.006
7    -0.854     1.339    -0.031
8     1.623     0.995     0.017
6     2.414    -0.132    -0.000
6     1.542    -1.250    -0.011
c1ncc2c(n1)nc[nH]2
6     1.948     0.708    -0.018
7     2.098    -0.622    -0.016
6     1.016    -1.395     0.004
6    -0.228    -0.771     0.037
6    -0.254     0.631     0.030
7     0.832     1.416     0.006
7    -1.554     1.079    -0.003
6    -2.274    -0.021    -0.028
7    -1.555    -1.146    -0.008
c1ncc2c(n1)n[nH]c2
6    -1.947    -0.734     0.029
7    -2.129     0.629     0.006
6    -1.071     1.381    -0.015
6     0.220     0.803    -0.025
6     0.263    -0.609    -0.023
7    -0.822    -1.427    -0.004
7     1.537    -1.059    -0.008
7     2.269     0.102     0.017
6     1.539     1.206     0.021
c1ncc2c(n1)ccs2
6    -2.397     0.386    -0.015
7    -2.249    -0.946    -0.031
6    -1.000    -1.429     0.022
6     0.077    -0.517     0.033
6    -0.193     0.848     0.022
7    -1.471     1.330     0.012
6     1.003     1.627    -0.007
6     2.109     0.860    -0.020
16     1.775    -0.832    -0.005
c1ncc2c(n1)cc[nH]2
6    -1.966    -0.633    -0.000
7    -2.056     0.703     0.011
6    -0.903     1.357    -0.018
6     0.287     0.710    -0.002
6     0.252    -0.723    -0.019
7    -0.901    -1.398     0.009
6     1.570    -1.153    -0.001
6     2.344    -0.020     0.001
7     1.599     1.091     0.013
c1ncc2c(n1)[nH]nc2
6    -1.982    -0.712     0.004
7    -2.149     0.637    -0.020
6    -1.061     1.385    -0.008
6     0.212     0.789     0.024
6     0.225    -0.607     0.009
7    -0.853    -1.407     0.014
7     1.517    -1.005    -0.016
7     2.357     0.078    -0.017
6     1.589     1.126     0.019
c1ncc2c(n1)[nH]cn2
6    -1.990    -0.657    -0.007
7    -2.078     0.682     0.020
6    -0.951     1.419     0.027
6     0.276     0.734    -0.041
6     0.212    -0.668    -0.026
7    -0.888    -1.414    -0.008
7     1.508    -1.127     0.026
6     2.291     0.014     0.025
7     1.596     1.138    -0.019
c1ncc2c(n1)[nH]cc2
6    -1.937    -0.703    -0.044
7    -2.118     0.622    -0.021
6    -1.016     1.406     0.062
6     0.267     0.806     0.009
6     0.257    -0.598     0.020
7    -0.824    -1.407     0.009
7     1.551    -1.065     0.026
6     2.379     0.046    -0.022
6     1.671     1.200    -0.041
c1ncc2c(n1)[nH]c[nH+]2
6     1.983    -0.675     0.027
7     2.096     0.662    -0.003
6     0.980     1.384    -0.022
6    -0.249     0.745    -0.001
6    -0.227    -0.654    -0.015
7     0.869    -1.409     0.001
7    -1.540    -1.071    -0.017
6    -2.308     0.013     0.012
7    -1.579     1.120     0.018
c1ncc2c(c1)nsn2
6     2.436     0.716     0.019
7     2.505    -0.645     0.002
6     1.411    -1.356    -0.012
6     0.147    -0.690    -0.008
6     0.072     0.742    -0.012
6     1.308     1.484    -0.000
7    -1.162     1.245    -0.011
16    -2.132    -0.048     0.007
7    -1.070    -1.259     0.004
c1ncc2c(c1)nc[nH]2
6     2.047     0.834     0.021
7     2.113    -0.572     0.004
6     1.045    -1.390    -0.021
6    -0.230    -0.787    -0.003
6    -0.333     0.635    -0.003
6     0.894     1.456    -0.011
7    -1.638     1.110    -0.008
6    -2.289    -0.014     0.008
7    -1.448    -1.168     0.012
c1ncc2c(c1)cco2
6    -2.132     0.658     0.026
7    -2.107    -0.696     0.023
6    -0.925    -1.318    -0.014
6     0.238    -0.581    -0.036
6     0.245     0.807    -0.034
6    -0.990     1.451    -0.015
6     1.632     1.186     0.009
6     2.356     0.044     0.037
8     1.525    -1.077    -0.000
c1ncc2c(c1)[nH]cn2
6     2.119    -0.718     0.021
7     2.136     0.643    -0.005
6     0.972     1.377    -0.027
6    -0.282     0.699     0.003
6    -0.288    -0.685    -0.007
6     0.932    -1.440     0.002
7    -1.537    -1.085    -0.007
6    -2.316    -0.001    -0.018
7    -1.574     1.101     0.033
c1ncc2c(c1)[nH]cc2
6    -2.075    -0.735     0.021
7    -2.139     0.628     0.011
6    -1.006     1.345    -0.017
6     0.244     0.731    -0.004
6     0.281    -0.678    -0.007
6    -0.861    -1.447    -0.026
7     1.616    -1.059     0.013
6     2.412     0.094     0.001
6     1.616     1.194     0.005
c1ncc2c(c1)CCC2
6     2.068    -0.706     0.046
7     2.142     0.622     0.036
6     0.989     1.336     0.000
6    -0.250     0.689    -0.040
6    -0.291    -0.712    -0.050
6     0.883    -1.455     0.004
6    -1.723    -1.189    -0.128
6    -2.525     0.065     0.258
6    -1.648     1.246    -0.132
c1nc[n+]2c(n1)cc[n-]2
6    -2.000    -0.614    -0.011
7    -2.003     0.754     0.008
6    -0.848     1.376     0.021
7     0.302     0.636    -0.019
6     0.238    -0.764    -0.002
7    -0.960    -1.410    -0.005
6     1.532    -1.201     0.020
6     2.323    -0.041     0.003
7     1.593     1.085    -0.011
c1nc2c([nH]1)[nH+]cnc2
6    -2.288     0.005     0.008
7    -1.614    -1.130    -0.002
6    -0.296    -0.706    -0.007
6    -0.209     0.676    -0.004
7    -1.500     1.118    -0.001
7     0.924     1.416    -0.000
6     2.002     0.626     0.004
7     2.081    -0.703    -0.000
6     0.918    -1.418     0.004
c1cnn2c(c1)nnc2
6    -2.089    -0.794     0.001
6    -2.102     0.642    -0.009
7    -1.010     1.374    -0.008
7     0.144     0.648     0.019
6     0.267    -0.726     0.002
6    -0.929    -1.502     0.003
7     1.540    -1.063    -0.005
7     2.263     0.112    -0.009
6     1.429     1.131     0.005
c1cnn2c(c1)ncc2
6     1.979     0.803    -0.014
6     2.059    -0.549    -0.015
7     1.046    -1.300     0.011
7    -0.153    -0.666     0.019
6    -0.328     0.674     0.010
6     0.729     1.506     0.008
7    -1.569     1.048     0.001
6    -2.244    -0.158    -0.014
6    -1.406    -1.205    -0.011
c1cnc2n(n1)cnn2
6    -2.094     0.698    -0.000
6    -2.051    -0.749    -0.001
7    -0.870    -1.456     0.001
6     0.234    -0.671     0.000
7     0.173     0.709     0.000
7    -0.927     1.406     0.000
6     1.487     1.103     0.000
7     2.228     0.040    -0.001
7     1.475    -1.026    -0.000
c1cnc2c(n1)csc2
6     2.430     0.723    -0.000
6     2.427    -0.740     0.001
7     1.320    -1.429    -0.001
6     0.153    -0.711     0.003
6     0.162     0.723     0.007
7     1.339     1.429    -0.003
6    -1.110     1.227    -0.002
16    -2.264     0.002     0.000
6    -1.118    -1.226    -0.003
c1cnc2c(n1)[nH]cc2
6    -2.057    -0.721     0.007
6    -2.103     0.684    -0.002
7    -0.955     1.360     0.002
6     0.215     0.726    -0.002
6     0.252    -0.681    -0.003
7    -0.895    -1.358    -0.003
7     1.580    -1.052    -0.002
6     2.389     0.042     0.009
6     1.620     1.176    -0.005
c1cnc2c(c1)scn2
6    -2.269    -1.009    -0.005
6    -2.461     0.359     0.011
7    -1.476     1.269     0.004
6    -0.240     0.766     0.001
6     0.044    -0.604     0.001
6    -0.997    -1.522    -0.014
16     1.750    -0.838     0.006
6     1.957     0.903    -0.005
7     0.870     1.598    -0.010
c1cnc2c(c1)ncs2
6    -2.517     0.445    -0.001
6    -2.233    -0.922     0.002
7    -0.995    -1.418     0.006
6    -0.026    -0.506    -0.006
6    -0.190     0.894    -0.010
6    -1.499     1.360     0.001
7     0.979     1.624     0.006
6     2.016     0.836     0.003
16     1.674    -0.879    -0.001
c1cnc2c(c1)nc[nH]2
6    -2.139    -0.734    -0.064
6    -2.070     0.637    -0.031
7    -0.937     1.370     0.045
6     0.157     0.641     0.040
6     0.227    -0.774     0.046
6    -0.951    -1.436     0.029
7     1.599    -1.111     0.008
6     2.299     0.037    -0.048
7     1.462     1.139    -0.027
c1cnc2c(c1)cn[nH]2
6     2.190     0.669     0.014
6     2.066    -0.690     0.002
7     0.903    -1.369    -0.027
6    -0.179    -0.591     0.009
6    -0.197     0.803    -0.003
6     1.060     1.456     0.001
6    -1.582     1.128    -0.014
7    -2.331     0.015    -0.005
7    -1.451    -1.026     0.025
c1cnc2c(c1)ccs2
6     2.528     0.376     0.036
6     2.187    -0.935     0.028
7     0.931    -1.397    -0.033
6    -0.008    -0.439    -0.038
6     0.228     0.925    -0.047
6     1.571     1.373     0.005
6    -0.998     1.669    -0.011
6    -2.091     0.862     0.031
16    -1.686    -0.824     0.013
c1cnc2c(c1)cc[nH]2
6    -2.122    -0.709     0.028
6    -2.042     0.684     0.003
7    -0.894     1.369    -0.010
6     0.195     0.603    -0.024
6     0.248    -0.806    -0.031
6    -0.969    -1.472     0.004
6     1.648    -1.166    -0.012
6     2.346     0.001     0.031
7     1.491     1.089     0.011
c1cnc2c(c1)[nH]cc2
6     2.088    -0.761    -0.002
6     2.071     0.633    -0.008
7     0.969     1.382     0.003
6    -0.191     0.695     0.006
6    -0.258    -0.716     0.007
6     0.903    -1.470     0.001
7    -1.592    -1.079    -0.001
6    -2.358     0.088    -0.008
6    -1.529     1.178     0.002
c1ccn2c(n1)ncn2
6    -2.043     0.646    -0.009
6    -2.061    -0.737    -0.006
6    -0.906    -1.481     0.007
7     0.233    -0.702     0.008
6     0.199     0.685    -0.000
7    -0.952     1.379     0.008
7     1.434     1.164    -0.001
6     2.191     0.043    -0.003
7     1.532    -1.117    -0.005
c1ccn2c(n1)ncc2
6     2.010     0.722     0.015
6     2.116    -0.670     0.014
6     0.993    -1.429    -0.009
7    -0.204    -0.763    -0.015
6    -0.244     0.622    -0.008
7     0.849     1.380    -0.013
7    -1.519     1.075     0.000
6    -2.313    -0.014     0.017
6    -1.544    -1.205     0.003
c1ccn2c(n1)ccn2
6    -2.146    -0.592     0.032
6    -2.046     0.858    -0.025
6    -0.791     1.468    -0.007
7     0.303     0.659     0.003
6     0.186    -0.781     0.004
7    -1.040    -1.361    -0.007
6     1.468    -1.278    -0.016
6     2.292    -0.111    -0.001
7     1.626     1.075     0.015
c1ccc2n(c1)ncn2
6    -2.169     0.731     0.005
6    -2.170    -0.779    -0.011
6    -0.990    -1.465     0.017
6     0.285    -0.694    -0.024
7     0.277     0.666     0.031
6    -1.002     1.442    -0.015
7     1.446     1.113    -0.005
6     2.237     0.022    -0.003
7     1.543    -1.142     0.001
c1ccc2n(c1)cnn2
6     2.184     0.674     0.004
6     2.151    -0.753    -0.011
6     0.966    -1.421    -0.004
6    -0.236    -0.669     0.007
7    -0.172     0.715    -0.000
6     1.033     1.398     0.011
6    -1.490     1.121    -0.013
7    -2.275     0.056    -0.004
7    -1.503    -1.072     0.010
c1ccc2n(c1)cnc2
6     2.120    -0.731     0.009
6     2.186     0.684     0.023
6     1.044     1.401    -0.011
6    -0.197     0.735    -0.015
7    -0.227    -0.664    -0.009
6     0.948    -1.392    -0.018
6    -1.557    -1.052     0.012
7    -2.352     0.022     0.012
6    -1.538     1.104    -0.003
c1ccc2n(c1)ccn2
6     2.146     0.635    -0.008
6     2.091    -0.762     0.012
6     0.896    -1.411     0.007
6    -0.274    -0.651    -0.005
7    -0.190     0.723     0.002
6     1.014     1.380    -0.012
6    -1.517     1.196     0.015
6    -2.319     0.027     0.004
7    -1.557    -1.077    -0.015
c1ccc2n(c1)ccc2
6    -2.066    -0.786     0.005
6    -2.162     0.662    -0.007
6    -1.001     1.427    -0.006
6     0.242     0.741     0.009
7     0.287    -0.637     0.005
6    -0.868    -1.362    -0.001
6     1.575    -1.092    -0.001
6     2.379     0.005    -0.012
6     1.566     1.147     0.009
c1ccc2n(c1)cc[nH+]2
6     2.104     0.711     0.008
6     2.129    -0.694    -0.001
6     0.970    -1.412    -0.003
6    -0.212    -0.686     0.004
7    -0.242     0.684    -0.017
6     0.931     1.403     0.004
6    -1.571     1.138     0.001
6    -2.316     0.012     0.007
7    -1.504    -1.089     0.001
c1ccc2n(c1)c[nH+]c2
6     2.108     0.738     0.013
6     2.164    -0.689    -0.003
6     1.024    -1.421    -0.003
6    -0.229    -0.746    -0.007
7    -0.238     0.654    -0.015
6     0.941     1.399     0.004
6    -1.508     1.081    -0.002
7    -2.303     0.008     0.005
6    -1.536    -1.133     0.011
c1ccc2c(c1)snn2
6    -2.383    -0.895    -0.006
6    -2.566     0.495     0.014
6    -1.500     1.340     0.010
6    -0.211     0.791    -0.001
6    -0.038    -0.591     0.001
6    -1.125    -1.462    -0.022
16     1.639    -0.884     0.011
7     1.999     0.780    -0.010
7     0.957     1.520    -0.012
c1ccc2c(c1)scn2
6     2.331     0.946    -0.009
6     2.554    -0.414     0.000
6     1.511    -1.308     0.008
6     0.208    -0.833     0.007
6    -0.005     0.547     0.007
6     1.054     1.448    -0.007
16    -1.706     0.878     0.005
6    -1.999    -0.852    -0.019
7    -0.943    -1.611    -0.001
c1ccc2c(c1)scc2
6    -2.315     0.966     0.005
6    -2.583    -0.403    -0.012
6    -1.564    -1.322    -0.008
6    -0.234    -0.880     0.011
6     0.019     0.504     0.005
6    -1.022     1.436     0.007
16     1.727     0.834    -0.005
6     2.102    -0.873    -0.004
6     0.986    -1.655     0.009
c1ccc2c(c1)pco2
6    -2.344    -0.967     0.001
6    -2.605     0.423     0.011
6    -1.527     1.291     0.008
6    -0.254     0.739    -0.010
6     0.026    -0.625    -0.017
6    -1.075    -1.527    -0.008
15     1.805    -0.870     0.009
6     1.998     0.827    -0.001
8     0.846     1.565    -0.005
c1ccc2c(c1)onc2
6     2.155     0.749    -0.012
6     2.232    -0.640     0.006
6     1.106    -1.422     0.011
6    -0.137    -0.778    -0.007
6    -0.171     0.601     0.002
6     0.958     1.402    -0.001
8    -1.460     1.032     0.010
7    -2.300    -0.109    -0.003
6    -1.516    -1.159    -0.008
c1ccc2c(c1)ocn2
6     2.151    -0.714     0.000
6     2.209     0.697     0.007
6     1.017     1.412    -0.002
6    -0.185     0.711    -0.006
6    -0.185    -0.669    -0.007
6     0.968    -1.421    -0.000
8    -1.498    -1.097     0.002
6    -2.216     0.086     0.005
7    -1.512     1.166     0.000
c1ccc2c(c1)occ2
6     2.118     0.754    -0.025
6     2.190    -0.630    -0.000
6     1.068    -1.406     0.012
6    -0.171    -0.782     0.005
6    -0.215     0.598     0.018
6     0.898     1.406     0.003
8    -1.521     1.034     0.014
6    -2.316    -0.097    -0.028
6    -1.545    -1.222    -0.002
c1ccc2c(c1)o[bH]o2
6    -2.180    -0.691    -0.001
6    -2.175     0.696     0.013
6    -0.987     1.425     0.007
6     0.174     0.688    -0.005
6     0.171    -0.691    -0.005
6    -0.995    -1.424    -0.011
8     1.484    -1.147     0.004
5     2.263    -0.001     0.027
8     1.484     1.145    -0.020
c1ccc2c(c1)nsn2
6    -2.520    -0.702    -0.037
6    -2.525     0.708    -0.014
6    -1.383     1.473     0.026
6    -0.166     0.715     0.018
6    -0.161    -0.733     0.026
6    -1.384    -1.481     0.006
7     1.085    -1.244     0.025
16     2.107     0.004    -0.019
7     1.070     1.252    -0.002
c1ccc2c(c1)n[se]n2
6     3.157     0.696     0.017
6     3.147    -0.707     0.021
6     1.990    -1.466    -0.028
6     0.762    -0.720    -0.007
6     0.762     0.732    -0.006
6     2.005     1.462    -0.017
7    -0.440     1.316    -0.000
34    -1.642    -0.000     0.001
7    -0.443    -1.313     0.009
c1ccc2c(c1)n[nH]n2
6    -2.162     0.706    -0.020
6    -2.170    -0.703    -0.006
6    -1.014    -1.463     0.019
6     0.188    -0.701     0.007
6     0.198     0.709     0.015
6    -1.006     1.471     0.005
7     1.487     1.131     0.006
7     2.162    -0.010    -0.010
7     1.467    -1.137    -0.012
c1ccc2c(c1)n[nH]c2
6    -2.127    -0.766     0.005
6    -2.198     0.653     0.024
6    -1.077     1.425    -0.007
6     0.180     0.770    -0.022
6     0.247    -0.650    -0.009
6    -0.936    -1.424    -0.014
7     1.515    -1.089     0.007
7     2.256     0.053     0.015
6     1.512     1.199    -0.001
c1ccc2c(c1)coc2
6     2.197    -0.717    -0.012
6     2.201     0.714     0.009
6     1.046     1.426     0.010
6    -0.191     0.725    -0.005
6    -0.195    -0.721     0.012
6     1.046    -1.427    -0.010
6    -1.512    -1.117     0.014
8    -2.313    -0.001    -0.003
6    -1.512     1.117    -0.014
c1ccc2c(c1)cc[n-]2
6    -2.187     0.665    -0.001
6    -2.152    -0.725     0.015
6    -0.944    -1.387     0.005
6     0.228    -0.635    -0.020
6     0.267     0.804    -0.001
6    -1.015     1.411    -0.010
6     1.666     1.167     0.008
6     2.360    -0.020     0.014
7     1.523    -1.097    -0.009
c1ccc2c(c1)cc[cH-]2
6    -2.129    -0.723    -0.022
6    -2.163     0.661    -0.040
6    -0.991     1.394    -0.006
6     0.225     0.728     0.057
6     0.259    -0.685     0.052
6    -0.922    -1.403     0.017
6     1.653    -1.130    -0.010
6     2.447    -0.026    -0.068
6     1.622     1.185     0.021
c1ccc2c(c1)c[nH]c2
6     2.166     0.698     0.014
6     2.162    -0.722     0.012
6     0.988    -1.427    -0.007
6    -0.231    -0.702    -0.015
6    -0.225     0.730    -0.016
6     1.007     1.427    -0.009
6    -1.570     1.135     0.003
7    -2.337    -0.013     0.016
6    -1.571    -1.125    -0.000
c1ccc2c(c1)[nH]nn2
6     2.202    -0.663    -0.008
6     2.166     0.738     0.000
6     0.992     1.428    -0.002
6    -0.194     0.673     0.009
6    -0.144    -0.712     0.006
6     1.051    -1.430     0.003
7    -1.445    -1.101     0.001
7    -2.252    -0.006    -0.009
7    -1.509     1.078     0.001
c1ccc2c(c1)[nH]nc2
6     2.183     0.718    -0.004
6     2.171    -0.692    -0.000
6     1.022    -1.451     0.005
6    -0.183    -0.744     0.002
6    -0.184     0.666     0.004
6     1.003     1.417    -0.003
7    -1.486     1.049     0.006
7    -2.332    -0.031    -0.004
6    -1.560    -1.101    -0.005
c1ccc2c(c1)[nH]cp2
6     2.588    -0.385    -0.010
6     2.331     0.989     0.006
6     1.041     1.458     0.007
6    -0.037     0.554     0.005
6     0.242    -0.827     0.005
6     1.564    -1.303    -0.004
7    -0.910    -1.596    -0.001
6    -2.039    -0.842     0.011
15    -1.795     0.860    -0.007
c1ccc2c(c1)[nH]cn2
6     2.169    -0.656     0.000
6     2.132     0.727    -0.019
6     0.942     1.415     0.000
6    -0.236     0.678     0.015
6    -0.181    -0.715     0.011
6     1.011    -1.407     0.013
7    -1.503    -1.128    -0.019
6    -2.260    -0.013    -0.003
7    -1.565     1.104     0.004
c1ccc2c(c1)[nH]cc2
6     2.138     0.692    -0.039
6     2.149    -0.690    -0.024
6     0.994    -1.397     0.022
6    -0.219    -0.715     0.043
6    -0.230     0.684     0.047
6     0.950     1.414     0.006
7    -1.577     1.096     0.010
6    -2.365    -0.089    -0.054
6    -1.578    -1.176    -0.013
c1ccc2c(c1)[nH+]cs2
6     2.578    -0.402     0.014
6     2.333     0.972    -0.001
6     1.041     1.457    -0.017
6    -0.006     0.533    -0.001
6     0.243    -0.835    -0.007
6     1.554    -1.334     0.009
7    -0.938    -1.587    -0.020
6    -2.071    -0.846     0.013
16    -1.715     0.864     0.005
c1ccc2c(c1)[nH+]c[se]2
6    -3.148    -0.067     0.018
6    -2.657     1.238     0.018
6    -1.313     1.481    -0.010
6    -0.440     0.388    -0.014
6    -0.932    -0.911    -0.019
6    -2.303    -1.149    -0.011
7     0.073    -1.898    -0.013
6     1.352    -1.470     0.038
34     1.423     0.411    -0.001
c1ccc2c(c1)[nH+]c[nH]2
6     2.156    -0.701     0.009
6     2.155     0.703    -0.000
6     0.979     1.433    -0.000
6    -0.196     0.693     0.000
6    -0.204    -0.701    -0.004
6     0.980    -1.438    -0.009
7    -1.539    -1.091     0.003
6    -2.291     0.005     0.005
7    -1.530     1.096    -0.004
c1ccc2c(c1)[nH+][c-][nH]2
6     2.156     0.703     0.001
6     2.152    -0.702    -0.020
6     0.984    -1.435    -0.005
6    -0.201    -0.699     0.019
6    -0.196     0.697     0.014
6     0.979     1.435     0.014
7    -1.532     1.090    -0.021
6    -2.299     0.002    -0.006
7    -1.533    -1.090     0.008
c1ccc2c(c1)[cH+]o[n-]2
6    -2.222    -0.666    -0.028
6    -2.162     0.750    -0.023
6    -1.001     1.428     0.017
6     0.204     0.654     0.029
6     0.144    -0.761     0.033
6    -1.106    -1.433     0.016
6     1.459    -1.164    -0.007
8     2.243    -0.068    -0.024
7     1.455     1.099    -0.005
c1ccc2c(c1)[SiH2]OC2
6     2.443    -0.894     0.010
6     2.637     0.476     0.016
6     1.530     1.339     0.011
6     0.259     0.787    -0.004
6     0.035    -0.615    -0.028
6     1.159    -1.421    -0.015
14    -1.798    -0.964     0.005
8    -2.133     0.729     0.028
6    -1.016     1.610    -0.040
c1ccc2c(c1)[SiH2]CC2
6     2.380    -0.887     0.032
6     2.555     0.482     0.062
6     1.467     1.325     0.013
6     0.178     0.805    -0.055
6    -0.009    -0.585    -0.040
6     1.107    -1.422    -0.006
14    -1.839    -0.949    -0.032
6    -2.311     0.846     0.242
6    -1.067     1.655    -0.172
c1ccc2c(c1)[PH2+]O[BH2-]2
6     2.459    -0.882     0.000
6     2.653     0.487    -0.000
6     1.574     1.353     0.000
6     0.256     0.871    -0.000
6     0.098    -0.519     0.000
6     1.177    -1.406    -0.000
15    -1.651    -0.858    -0.000
8    -2.219     0.576     0.000
5    -1.113     1.712    -0.000
c1ccc2c(c1)[NH+]=[BH-]N2
6     2.161    -0.696     0.012
6     2.156     0.698     0.012
6     0.963     1.418    -0.006
6    -0.229     0.709    -0.013
6    -0.224    -0.702    -0.015
6     0.966    -1.415    -0.008
7    -1.542    -1.140     0.002
5    -2.420    -0.010     0.020
7    -1.557     1.137    -0.001
c1ccc2c(c1)[CH-]O[BH2-]2
6    -2.235    -0.759    -0.020
6    -2.244     0.651    -0.025
6    -1.085     1.409    -0.004
6     0.170     0.801     0.053
6     0.161    -0.605     0.032
6    -1.001    -1.391     0.000
6     1.510    -1.063     0.033
8     2.395    -0.174    -0.055
5     1.705     1.318     0.005
c1ccc2c(c1)SCN2
6     2.334     0.959     0.031
6     2.593    -0.384     0.032
6     1.564    -1.299     0.005
6     0.262    -0.831    -0.050
6    -0.004     0.527    -0.022
6     1.025     1.440     0.030
16    -1.717     0.889    -0.047
6    -2.128    -0.878     0.250
7    -0.912    -1.637    -0.129
c1ccc2c(c1)OCN2
6    -2.167    -0.748     0.022
6    -2.227     0.641     0.002
6    -1.066     1.425    -0.016
6     0.141     0.748    -0.016
6     0.192    -0.641    -0.018
6    -0.936    -1.425     0.007
8     1.490    -1.099    -0.017
6     2.373     0.054     0.023
7     1.462     1.208     0.016
c1ccc2c(c1)OCC2
6    -2.126    -0.757    -0.066
6    -2.217     0.612    -0.070
6    -1.084     1.425     0.012
6     0.154     0.790     0.066
6     0.213    -0.610     0.070
6    -0.894    -1.413     0.030
8     1.513    -1.086     0.083
6     2.373     0.040    -0.257
6     1.566     1.360     0.103
c1ccc2c(c1)NCC2
6    -2.159     0.715     0.007
6    -2.195    -0.679     0.056
6    -1.014    -1.408     0.029
6     0.193    -0.729    -0.017
6     0.213     0.664    -0.038
6    -0.962     1.402    -0.043
7     1.552     1.129    -0.009
6     2.506    -0.012     0.143
6     1.608    -1.268    -0.127
c1ccc2c(c1)C[NH+]=[BH-]2
6    -2.175     0.718    -0.007
6    -2.211    -0.676    -0.004
6    -1.031    -1.400     0.010
6     0.193    -0.745     0.005
6     0.205     0.659     0.004
6    -0.966     1.396     0.001
6     1.622     1.190     0.002
7     2.446    -0.038    -0.000
5     1.678    -1.219    -0.011
c1ccc2c(c1)C=[NH+][BH2-]2
6    -2.168     0.743     0.050
6    -2.198    -0.649     0.025
6    -1.041    -1.402    -0.029
6     0.185    -0.775    -0.064
6     0.213     0.622    -0.050
6    -0.945     1.408     0.001
6     1.575     1.086    -0.033
7     2.441     0.128     0.050
5     1.702    -1.312     0.045
c1ccc2c(c1)C=CC2
6     2.141    -0.704     0.009
6     2.157     0.677    -0.005
6     0.968     1.401    -0.000
6    -0.228     0.707    -0.003
6    -0.249    -0.691    -0.015
6     0.941    -1.414     0.007
6    -1.647    -1.150    -0.003
6    -2.438    -0.057     0.005
6    -1.643     1.231     0.006
c1ccc2[n+](c1)snc2
6     2.336    -0.937    -0.012
6     2.601     0.436    -0.006
6     1.566     1.336     0.008
6     0.252     0.871     0.005
7     0.034    -0.485     0.016
6     1.048    -1.397     0.001
16    -1.659    -0.820    -0.001
7    -2.054     0.758    -0.007
6    -1.019     1.563    -0.005
c1ccc2[n+](c1)n[n-]c2
6    -2.104     0.788     0.001
6    -2.228    -0.622     0.007
6    -1.122    -1.411    -0.010
6     0.160    -0.794     0.005
7     0.227     0.579    -0.006
6    -0.890     1.398    -0.002
7     1.511     1.025     0.004
7     2.271    -0.048    -0.003
6     1.510    -1.173     0.004
c1ccc2[n+](c1)cc[nH]2
6     2.120     0.708    -0.011
6     2.127    -0.712    -0.001
6     0.957    -1.419     0.007
6    -0.236    -0.687     0.001
7    -0.226     0.682     0.011
6     0.948     1.397    -0.001
6    -1.548     1.141     0.005
6    -2.334     0.031    -0.010
7    -1.519    -1.075    -0.004
c1ccc2[n+](c1)cc[n-]2
6     2.136    -0.667    -0.012
6     2.102     0.748    -0.017
6     0.917     1.407     0.008
6    -0.289     0.684     0.015
7    -0.210    -0.711     0.015
6     0.995    -1.373     0.011
6    -1.508    -1.183    -0.004
6    -2.303    -0.060    -0.024
7    -1.547     1.091     0.004
c1ccc2[n+](c1)cc[cH-]2
6     2.086    -0.724     0.024
6     2.122     0.685     0.013
6     0.978     1.400    -0.010
6    -0.259     0.741    -0.019
7    -0.253    -0.650    -0.032
6     0.912    -1.371    -0.005
6    -1.560    -1.107     0.001
6    -2.396    -0.017     0.027
6    -1.587     1.153     0.006
c1ccc2[n+](c1)c[n-]c2
6    -2.126     0.721    -0.000
6    -2.172    -0.675    -0.016
6    -1.031    -1.401    -0.003
6     0.207    -0.732     0.009
7     0.216     0.653     0.005
6    -0.957     1.380     0.016
6     1.556     1.055    -0.017
7     2.340     0.001    -0.008
6     1.544    -1.111     0.015
c1ccc2[n+](c1)c[cH-]c2
6     2.109    -0.720     0.023
6     2.129     0.707    -0.008
6     0.969     1.405    -0.021
6    -0.270     0.738     0.001
7    -0.267    -0.673    -0.022
6     0.927    -1.381     0.016
6    -1.563    -1.115    -0.023
6    -2.404    -0.000     0.012
6    -1.584     1.149     0.025
c1ccc2[n+](c1)[n-]nc2
6     2.110    -0.782    -0.004
6     2.211     0.637    -0.012
6     1.102     1.427    -0.002
6    -0.172     0.797     0.025
7    -0.211    -0.580     0.023
6     0.901    -1.409    -0.008
7    -1.495    -1.035     0.001
7    -2.268     0.038    -0.018
6    -1.517     1.168    -0.006
c1ccc2[n+](c1)[n-]cc2
6    -2.076    -0.794    -0.009
6    -2.183     0.628    -0.009
6    -1.057     1.416     0.003
6     0.211     0.804     0.014
7     0.265    -0.584     0.009
6    -0.855    -1.384     0.006
7     1.544    -1.067     0.000
6     2.298     0.031    -0.015
6     1.552     1.224    -0.001
c1ccc2[n+](c1)[cH-]cc2
6    -2.085    -0.725     0.005
6    -2.125     0.672    -0.006
6    -0.995     1.400    -0.001
6     0.265     0.747    -0.004
7     0.262    -0.649     0.003
6    -0.905    -1.373     0.003
6     1.572    -1.098    -0.006
6     2.379    -0.007    -0.002
6     1.588     1.141     0.009
c1ccc2=C[CH-][PH2]=c2c1
6    -2.381     0.885     0.003
6    -2.565    -0.480     0.015
6    -1.479    -1.352     0.009
6    -0.204    -0.827    -0.018
6     1.061    -1.589    -0.019
6     2.199    -0.883     0.024
15     1.740     0.873     0.004
6    -0.027     0.560    -0.018
6    -1.090     1.436    -0.005
c1cc[n+]2c(n1)nc[n-]2
6     2.072     0.655    -0.027
6     2.068    -0.772    -0.025
6     0.889    -1.467     0.019
7    -0.244    -0.693     0.033
6    -0.197     0.686     0.028
7     0.957     1.374     0.013
7    -1.441     1.169    -0.003
6    -2.190     0.043    -0.028
7    -1.538    -1.119    -0.014
c1cc[n+]2c(n1)cc[n-]2
6     2.069    -0.579     0.034
6     2.015     0.843     0.004
6     0.803     1.439    -0.022
7    -0.286     0.631    -0.014
6    -0.180    -0.756    -0.020
7     1.036    -1.369    -0.007
6    -1.473    -1.231    -0.012
6    -2.278    -0.084     0.021
7    -1.570     1.054     0.017
c1cc[n+]2c(n1)[n-]cc2
6    -2.012     0.687     0.008
6    -2.081    -0.714    -0.018
6    -0.950    -1.424    -0.010
7     0.232    -0.756     0.017
6     0.247     0.642    -0.005
7    -0.892     1.378     0.010
7     1.475     1.093    -0.006
6     2.291    -0.013    -0.019
6     1.554    -1.178     0.020
c1cc2c([nH]1)[nH+]ccc2
6    -2.358    -0.041     0.011
6    -1.623    -1.164    -0.007
6    -0.247    -0.780    -0.014
6    -0.237     0.634    -0.006
7    -1.526     1.093     0.008
7     0.908     1.339    -0.009
6     2.086     0.672     0.003
6     2.136    -0.704     0.013
6     0.964    -1.452     0.002
c1c[nH+]c2c(c1)O[BH2-]O2
6     2.149     0.736    -0.025
6     2.146    -0.628    -0.012
7     0.968    -1.362     0.014
6    -0.173    -0.657     0.015
6    -0.218     0.753     0.019
6     0.946     1.473     0.002
8    -1.508     1.172     0.021
5    -2.372    -0.048    -0.056
8    -1.377    -1.206     0.005
c1[nH]c2c(n1)[nH+]cnc2
6     2.302    -0.038     0.005
7     1.546    -1.161    -0.010
6     0.242    -0.748    -0.024
6     0.317     0.637    -0.010
7     1.583     1.094     0.020
7    -0.842     1.368    -0.003
6    -2.004     0.715    -0.013
7    -2.140    -0.596     0.012
6    -1.029    -1.388     0.020
c1[nH+]cc2c(c1)O[BH2-]O2
6    -2.117    -0.739    -0.011
7    -2.149     0.614    -0.001
6    -1.008     1.372     0.007
6     0.191     0.686     0.008
6     0.254    -0.725    -0.010
6    -0.888    -1.468    -0.003
8     1.526    -1.150     0.029
5     2.400     0.065    -0.044
8     1.413     1.225     0.008
[cH-]1cc2c(c1)cccc2
6     2.428    -0.025     0.008
6     1.635     1.157    -0.015
6     0.265     0.733    -0.005
6     0.271    -0.704     0.001
6     1.620    -1.137     0.008
6    -0.954    -1.404    -0.010
6    -2.136    -0.717    -0.001
6    -2.149     0.690     0.004
6    -0.980     1.408     0.010
[c-]1[c-][c-]c2c([c-]1)[nH][c-][c-]2
6     2.149     0.698    -0.046
6     2.155    -0.687    -0.045
6     0.988    -1.391     0.010
6    -0.200    -0.737     0.033
6    -0.215     0.663     0.040
6     0.943     1.405     0.007
7    -1.534     1.110     0.104
6    -2.427    -0.014    -0.230
6    -1.605    -1.232     0.109
[SiH3]C#Cc1ccccc1
14    -3.911    -0.025     0.025
6    -2.056     0.066    -0.051
6    -0.843     0.031    -0.030
6     0.596     0.003    -0.008
6     1.303    -1.211    -0.008
6     2.688    -1.222     0.012
6     3.406    -0.015     0.015
6     2.714     1.184     0.016
6     1.338     1.220    -0.006
[SiH2]1Nc2c(N1)cccc2
14    -2.342    -0.002     0.065
7    -1.143    -1.240    -0.092
6     0.155    -0.703    -0.044
6     0.159     0.716    -0.045
7    -1.134     1.249    -0.033
6     1.360     1.405    -0.019
6     2.559     0.683     0.024
6     2.555    -0.700     0.052
6     1.344    -1.404     0.026
[O-]c1ccc[n+](c1C)C
8    -2.350     0.564     0.039
6    -1.198     0.011     0.005
6    -1.069    -1.407    -0.027
6     0.167    -2.030    -0.031
6     1.309    -1.263     0.013
7     1.215     0.085     0.025
6     0.025     0.746    -0.004
6    -0.000     2.234    -0.060
6     2.479     0.858     0.022
[O-]c1cc[nH+]c(c1O)C
8     2.360    -0.423    -0.003
6     1.212     0.123    -0.010
6     0.993     1.523     0.003
6    -0.268     2.022     0.018
7    -1.369     1.227    -0.000
6    -1.244    -0.147    -0.018
6     0.021    -0.683    -0.013
8     0.168    -2.038     0.019
6    -2.484    -0.990     0.001
[O-]c1cc(C)cc(c1)C
8    -2.660    -0.014     0.008
6    -1.348    -0.011    -0.004
6    -0.599    -1.205     0.005
6     0.789    -1.211    -0.004
6     1.543    -2.522     0.011
6     1.488     0.009    -0.017
6     0.775     1.221    -0.013
6    -0.612     1.195    -0.013
6     1.507     2.543     0.025
[O-]c1cc(=O)[nH]c(=S)[nH]1
8     1.706    -2.352     0.032
6     1.158    -1.212    -0.008
6     1.825    -0.003    -0.008
6     1.168     1.221    -0.002
8     1.698     2.349     0.003
7    -0.259     1.170     0.010
6    -0.971     0.002    -0.008
16    -2.665    -0.003     0.010
7    -0.256    -1.167    -0.051
[O-]c1cc(=O)[nH]c(=O)[nH]1
8     2.414     1.188     0.001
6     1.273     0.718     0.003
6     0.049     1.457    -0.010
6    -1.226     0.783     0.009
8    -2.341     1.324    -0.024
7    -1.167    -0.607     0.053
6    -0.041    -1.360     0.006
8    -0.092    -2.579    -0.026
7     1.141    -0.686    -0.002
[O-][C@@]12CCCC[C@H]2CC1
8    -0.985    -1.400     0.990
6    -0.720    -0.475     0.034
6     0.280    -0.998    -1.005
6     1.694    -1.028    -0.442
6     2.112     0.448    -0.104
6     1.219     1.145     0.752
6    -0.274     0.887     0.601
6    -1.086     1.632    -0.472
6    -1.913     0.254    -0.684
[O-]N=[N+]1CCC(=O)CC1
8     2.731    -0.530     0.614
7     2.114     0.461     0.247
7     0.966     0.204    -0.366
6     0.145     1.386    -0.668
6    -1.147     1.298     0.160
6    -1.797    -0.076     0.106
8    -2.851    -0.257     0.655
6    -1.084    -1.165    -0.682
6     0.450    -1.168    -0.467
[O-]C1=CC(=O)C(=[NH2+])C=C1
8     2.837    -0.345    -0.000
6     1.605    -0.139    -0.001
6     0.611    -1.115    -0.007
6    -0.747    -0.806    -0.012
8    -1.685    -1.627     0.010
6    -1.140     0.669    -0.021
7    -2.440     0.881     0.016
6    -0.180     1.674    -0.023
6     1.160     1.316     0.031
[NH2+]1CCNCCNCC1
7     1.658    -0.105    -0.461
6     1.506    -1.447     0.043
6     0.083    -1.734     0.514
7    -0.891    -1.283    -0.519
6    -2.041    -0.579     0.087
6    -1.597     0.800     0.510
7    -0.708     1.389    -0.507
6     0.521     2.005     0.030
6     1.458     0.953     0.550
[BH3-][N@+]12CC[C@H](CC1)CC2
5     2.593     0.043     0.031
7     0.985    -0.019    -0.034
6     0.457     0.156     1.365
6    -1.064     0.395     1.391
6    -1.605     0.013     0.020
6    -1.093    -1.375    -0.378
6     0.445    -1.352    -0.525
6    -1.074     1.035    -0.993
6     0.452     1.112    -0.869
[BH3-]C#Cc1ccccc1
5     4.288     0.087     0.081
6     2.695    -0.038    -0.029
6     1.491    -0.094    -0.045
6     0.052    -0.058    -0.035
6    -0.600     1.169    -0.025
6    -1.982     1.230     0.013
6    -2.718     0.075     0.043
6    -2.093    -1.142     0.025
6    -0.706    -1.221    -0.020
[BH2-]1Oc2c(O1)cccc2
5     2.344     0.001    -0.132
8     1.471     1.187     0.044
6     0.186     0.703     0.009
6     0.184    -0.704     0.006
8     1.464    -1.193     0.058
6    -1.001    -1.427    -0.003
6    -2.202    -0.693    -0.021
6    -2.196     0.701    -0.017
6    -0.992     1.428     0.010
S=c1sc2c(s1)c[nH]c2
16     2.949     0.002    -0.021
6     1.318     0.009     0.002
16     0.382    -1.469     0.019
6    -1.187    -0.717     0.010
6    -1.196     0.707     0.021
16     0.364     1.473     0.011
6    -2.497     1.125    -0.002
7    -3.278    -0.010    -0.029
6    -2.479    -1.130    -0.021
S=C1NC(=O)C(N1)(C)C
16     2.708     0.018     0.000
6     1.061    -0.001     0.014
7     0.255    -1.137    -0.025
6    -1.097    -0.815     0.011
8    -2.011    -1.608     0.023
6    -1.208     0.695    -0.002
7     0.223     1.071     0.012
6    -1.926     1.125    -1.285
6    -1.937     1.169     1.247
P1Sc2c(S1)cccc2
15    -2.214    -0.004    -0.375
16    -0.933    -1.568     0.231
6     0.600    -0.695     0.042
6     0.584     0.692     0.033
16    -0.954     1.560     0.244
6     1.787     1.399    -0.069
6     2.982     0.717    -0.135
6     2.994    -0.694    -0.129
6     1.803    -1.388    -0.042
Oc1cccccc1=O
8     1.939    -1.286    -0.014
6     0.724    -0.682    -0.009
6    -0.346    -1.568    -0.006
6    -1.755    -1.290     0.007
6    -2.355    -0.047     0.039
6    -1.758     1.265    -0.027
6    -0.435     1.599    -0.032
6     0.756     0.768     0.004
8     1.941     1.252     0.032
Oc1ccc(c(c1)O)Cl
8    -3.398    -0.023     0.024
6    -2.040     0.129     0.009
6    -1.445     1.408    -0.034
6    -0.041     1.460    -0.034
6     0.729     0.330    -0.009
6     0.115    -0.931    -0.005
6    -1.267    -1.012     0.021
8     0.911    -2.018    -0.033
17     2.460     0.452     0.021
Oc1ccc(c(c1)O)C
8     2.854    -0.413     0.029
6     1.555    -0.032     0.023
6     1.187     1.309    -0.075
6    -0.184     1.595    -0.050
6    -1.187     0.634    -0.016
6    -0.782    -0.703    -0.024
6     0.588    -1.068     0.078
8    -1.753    -1.638    -0.070
6    -2.643     0.997     0.119
Oc1ccc(c(c1)O)Br
8     4.067    -0.086    -0.065
6     2.709    -0.220    -0.008
6     2.030    -1.439     0.061
6     0.626    -1.426     0.066
6    -0.087    -0.243     0.027
6     0.602     1.005     0.012
6     1.991     0.999    -0.018
8    -0.163     2.120     0.056
35    -1.965    -0.208    -0.019
Oc1ccc(c(c1)C)C
8    -2.812     0.362     0.000
6    -1.504     0.028    -0.005
6    -1.074    -1.319     0.005
6     0.311    -1.552     0.002
6     1.251    -0.541     0.001
6     0.802     0.797     0.000
6    -0.555     1.050    -0.004
6     1.795     1.924     0.005
6     2.721    -0.870    -0.005
Oc1ccc(c(c1)C)Br
8    -4.039    -0.128    -0.033
6    -2.687    -0.187     0.001
6    -1.984    -1.399     0.019
6    -0.596    -1.356     0.020
6     0.067    -0.147     0.016
6    -0.619     1.063     0.013
6    -1.987     1.009     0.015
6     0.105     2.387     0.006
35     1.966    -0.180    -0.007
Oc1cc[nH+]c(c1O)C
8     2.357     0.473    -0.004
6     1.176    -0.137     0.009
6     1.007    -1.519     0.018
6    -0.259    -2.036     0.000
7    -1.351    -1.239    -0.026
6    -1.235     0.123    -0.005
6     0.037     0.678     0.008
8     0.111     2.027    -0.013
6    -2.437     1.004     0.025
Oc1cc(O)cc(c1)O
8    -2.735     0.223     0.026
6    -1.394     0.119    -0.019
6    -0.621     1.303    -0.048
6     0.788     1.122     0.000
8     1.621     2.184     0.023
6     1.370    -0.106    -0.007
6     0.581    -1.246     0.001
6    -0.804    -1.126     0.006
8     1.175    -2.457     0.001
Oc1cc(C)oc(=O)c1
8    -2.709    -0.355     0.009
6    -1.404    -0.212    -0.002
6    -0.905     1.109     0.050
6     0.407     1.334     0.015
6     1.110     2.638    -0.021
8     1.275     0.291    -0.024
6     0.867    -1.041    -0.016
8     1.784    -1.828     0.047
6    -0.541    -1.309    -0.069
Oc1c(O)cccc1O
8     0.038     2.011     0.010
6    -0.026     0.651     0.002
6    -1.224    -0.065    -0.003
8    -2.372     0.678    -0.011
6    -1.205    -1.441     0.014
6     0.011    -2.128     0.006
6     1.211    -1.418    -0.011
6     1.187    -0.036    -0.003
8     2.368     0.642    -0.002
O[C@]12CCC[C@@H]2CCC1
8     0.414     1.822     0.794
6     0.048     0.681     0.005
6     1.086     0.393    -1.075
6     2.036    -0.600    -0.406
6     1.076    -1.546     0.282
6    -0.032    -0.632     0.831
6    -1.484    -1.186     0.543
6    -1.922    -0.483    -0.717
6    -1.360     0.946    -0.520
O[C@H]1OC[C@H]([C@@H](C1)O)O
8    -1.980     0.499    -1.076
6    -1.706     0.381     0.295
8    -1.416    -0.963     0.664
6    -0.276    -1.514    -0.021
6     0.982    -0.686     0.280
6     0.730     0.749    -0.157
6    -0.489     1.263     0.596
8     1.883     1.545     0.118
8     2.083    -1.225    -0.451
O[C@H]1C[C@H](O)CC(=C)C1
8     2.683    -0.322     0.193
6     1.243    -0.105     0.237
6     0.816     1.145    -0.536
6    -0.664     1.355    -0.476
8    -1.002     1.706     0.918
6    -1.446     0.145    -0.888
6    -0.947    -1.091    -0.138
6    -1.759    -1.934     0.535
6     0.518    -1.359    -0.215
O[C@H]1CCC(=C)C(=C)C1
8    -2.800    -0.254     0.234
6    -1.477    -0.083    -0.282
6    -0.993     1.334    -0.082
6     0.425     1.524    -0.573
6     1.358     0.520     0.040
6     2.489     0.888     0.633
6     0.860    -0.873    -0.015
6     1.633    -1.928    -0.463
6    -0.564    -1.044     0.430
O[C@H]1C=C[C@H]([C@@H](C1)O)O
8    -2.249     0.398    -0.973
6    -1.753     0.143     0.395
6    -1.377    -1.213     0.427
6    -0.045    -1.608     0.317
6     1.099    -0.587     0.283
6     0.613     0.773    -0.175
6    -0.601     1.132     0.676
8     1.632     1.746     0.083
8     2.168    -1.124    -0.554
O[C@@H]1[C@H](O)COC[C@H]1O
8     1.165     1.851    -0.222
6     0.487     0.644    -0.566
6    -1.022     0.858    -0.404
8    -1.358     1.364     0.884
6    -1.740    -0.451    -0.682
8    -1.258    -1.504     0.170
6     0.127    -1.772    -0.029
6     0.955    -0.526     0.310
8     2.346    -0.774     0.196
O[C@@H]1[C@H](O)COC[C@@H]1O
8     2.239     0.037    -0.634
6     0.825     0.063    -0.795
6     0.160     1.285    -0.175
8     0.410     1.261     1.232
6    -1.330     1.213    -0.503
8    -1.913     0.008     0.017
6    -1.342    -1.162    -0.538
6     0.166    -1.220    -0.282
8     0.406    -1.441     1.106
O[C@@H]1[C@@H]([OH2+])COC[C@H]1[OH2+]
8    -0.095     2.126    -0.347
6    -0.034     0.801     0.181
6     1.253     0.099    -0.248
8     2.392     0.736     0.313
6     1.244    -1.373     0.166
8     0.064    -2.008    -0.329
6    -1.118    -1.449     0.226
6    -1.256    -0.010    -0.228
8    -2.429     0.596     0.290
O[C@@H]1[C@@H](O)C[NH2+]C[C@H]1O
8    -0.182     2.084     0.231
6    -0.056     0.742    -0.232
6    -1.234    -0.051     0.284
8    -2.452     0.502    -0.214
6    -1.135    -1.485    -0.201
7     0.142    -2.109     0.258
6     1.367    -1.350    -0.166
6     1.235     0.106     0.285
8     2.377     0.790    -0.221
O[C@@H]1[C@@H](O)COC[C@H]1O
8     0.106    -2.106     0.347
6     0.030    -0.794    -0.195
6     1.241    -0.013     0.251
8     2.420    -0.588    -0.307
6     1.121     1.426    -0.177
8    -0.070     2.015     0.321
6    -1.231     1.377    -0.206
6    -1.239    -0.084     0.211
8    -2.397    -0.756    -0.273
O[C@@H]1[C@@H](O)COC[C@@H]1O
8     1.424    -1.666    -0.179
6     0.574    -0.567    -0.527
6     0.863     0.590     0.376
8     2.213     0.986     0.117
6    -0.103     1.714     0.032
8    -1.421     1.288     0.171
6    -1.748     0.248    -0.785
6    -0.906    -0.963    -0.439
8    -1.225    -1.375     0.900
O[C@@H]1[C@@H](O)CNC[C@H]1O
8    -0.041     2.094     0.247
6    -0.026     0.751    -0.242
6    -1.245    -0.009     0.250
8    -2.486     0.565    -0.179
6    -1.136    -1.436    -0.280
7     0.048    -2.069     0.326
6     1.290    -1.420    -0.155
6     1.233     0.047     0.265
8     2.398     0.705    -0.231
O[C@@H]1[C@@H](O)CCO[C@H]1O
8    -0.472     2.019     0.338
6    -0.174     0.763    -0.215
6    -1.284    -0.198     0.238
8    -2.511     0.227    -0.307
6    -0.951    -1.662    -0.090
6     0.452    -2.041     0.361
8     1.386    -1.099    -0.190
6     1.174     0.239     0.267
8     2.184     1.030    -0.261
O[C@@H]1[C@@H](O)CCO[C@@H]1O
8    -0.679    -1.961     0.064
6    -0.389    -0.667     0.597
6    -1.070     0.422    -0.274
8    -2.469     0.425    -0.054
6    -0.429     1.788    -0.010
6     1.012     1.649    -0.435
8     1.636     0.756     0.503
6     1.126    -0.590     0.484
8     1.324    -1.172    -0.786
O[C@@H]1[C@@H](O)CCC[C@H]1O
8     0.016     2.072     0.130
6    -0.001     0.697    -0.233
6    -1.251    -0.015     0.308
8    -2.393     0.689    -0.162
6    -1.297    -1.481    -0.138
6    -0.013    -2.215     0.221
6     1.251    -1.485    -0.231
6     1.238    -0.039     0.257
8     2.432     0.645    -0.105
O[C@@H]1[C@@H](O)CC=C[C@H]1O
8     0.268     2.074    -0.315
6     0.084     0.772     0.189
6     1.260    -0.162    -0.241
8     2.486     0.354     0.188
6     1.062    -1.588     0.358
6    -0.308    -2.140    -0.102
6    -1.364    -1.314    -0.407
6    -1.292     0.243    -0.309
8    -2.334     0.716     0.511
O[C@@H]1[C@@H](C)CCO[C@H]1C
8    -0.587    -2.062    -0.296
6    -0.281    -0.744     0.180
6    -1.326     0.267    -0.264
6    -2.682    -0.019     0.384
6    -0.826     1.672     0.113
6     0.602     1.955    -0.308
8     1.489     0.961     0.141
6     1.134    -0.383    -0.264
6     2.178    -1.280     0.367
O[C@@H]1OC[C@H]([C@@H](C1)O)O
8     2.889    -0.380    -0.046
6     1.559    -0.111    -0.359
8     1.206     1.078     0.322
6    -0.090     1.589    -0.027
6    -1.160     0.566     0.302
6    -0.839    -0.798    -0.289
6     0.585    -1.221     0.055
8    -1.742    -1.767     0.204
8    -2.394     1.051    -0.241
O[C@@H]1C[C@H]([NH3+])C[C@@H](C1)[NH3+]
8    -2.745     0.028    -0.191
6    -1.421    -0.020     0.359
6    -0.671     1.272    -0.038
6     0.810     1.240     0.352
7     1.445     2.494    -0.197
6     1.528    -0.028    -0.202
6     0.779    -1.234     0.333
6    -0.666    -1.220    -0.158
7     1.383    -2.536    -0.139
O[C@@H]1CO[C@H]2[C@@H]1OCC2
8    -2.273     0.709     0.211
6    -1.381    -0.224    -0.347
6    -0.873    -1.249     0.644
8     0.345    -1.722     0.146
6     0.959    -0.717    -0.649
6    -0.078     0.374    -0.860
8     0.316     1.507    -0.082
6     1.404     1.159     0.762
6     2.116    -0.002     0.083
O[C@@H]1CO[C@H]([C@@H](C1)O)O
8    -2.967    -0.314    -0.127
6    -1.642    -0.056     0.352
6    -1.147     1.270    -0.238
8     0.222     1.509     0.132
6     1.098     0.497    -0.326
6     0.747    -0.829     0.340
6    -0.688    -1.194    -0.012
8     1.588    -1.868    -0.148
8     2.382     0.907     0.055
O[C@@H]1CO[C@H]([C@@H](C1)O)C
8     2.887     0.396     0.013
6     1.547     0.073     0.331
6     1.131    -1.195    -0.371
8    -0.196    -1.563     0.040
6    -1.189    -0.570    -0.291
6    -0.831     0.792     0.289
6     0.595     1.204    -0.042
8    -1.771     1.769    -0.188
6    -2.478    -1.107     0.265
O[C@@H]1COC[C@@H]([C@H]1[NH3+])O
8    -2.464     0.512     0.276
6    -1.266    -0.053    -0.219
6    -1.033    -1.486     0.280
8     0.197    -1.948    -0.333
6     1.319    -1.250     0.094
6     1.245     0.233    -0.256
6    -0.082     0.809     0.187
7    -0.274     2.158    -0.403
8     2.369     0.857     0.344
O[C@@H]1COC[C@@H]([C@H]1O)[NH3+]
8     2.435     0.571    -0.507
6     1.289     0.084     0.169
6     1.233    -1.494     0.011
8    -0.114    -2.010     0.393
6    -1.258    -1.328    -0.233
6    -1.341     0.147     0.179
6    -0.009     0.889    -0.190
8     0.023     2.153     0.565
7    -2.604     0.643    -0.462
O[C@@H]1COC[C@@H]([C@H]1F)O
8    -2.350    -0.745    -0.491
6    -1.283    -0.129     0.223
6    -1.297     1.393    -0.085
8    -0.125     2.041     0.440
6     1.007     1.536    -0.277
6     1.263     0.087     0.187
6     0.053    -0.810    -0.150
9     0.177    -2.046     0.459
8     2.458    -0.426    -0.417
O[C@@H]1COCOC[C@H]1O
8    -1.978     1.354    -0.458
6    -0.878     0.721     0.194
6     0.397     1.509    -0.115
8     1.461     0.961     0.680
6     2.253     0.022    -0.006
8     1.484    -0.953    -0.673
6     0.428    -1.503     0.129
6    -0.867    -0.758    -0.214
8    -1.969    -1.354     0.461
OC1CCS(=O)(=O)CC1
8     3.185    -0.009    -0.187
6     1.881     0.007     0.397
6     1.173    -1.274    -0.019
6    -0.232    -1.383     0.577
16    -1.208    -0.011    -0.036
8    -1.120     0.020    -1.475
8    -2.475    -0.001     0.584
6    -0.211     1.391     0.627
6     1.160     1.277    -0.050
OC1CCCCCCC1
8     2.775    -0.018     0.354
6     1.474     0.002    -0.256
6     0.765     1.319     0.100
6    -0.536     1.563    -0.704
6    -1.831     1.296     0.066
6    -1.915     0.005     0.852
6    -1.852    -1.279     0.043
6    -0.543    -1.591    -0.679
6     0.741    -1.291     0.107
OC1=C[C+](C(=C)C=C1)O
8     2.813     0.471    -0.022
6     1.536     0.060     0.006
6     0.551     1.038     0.012
6    -0.781     0.681     0.004
6    -1.173    -0.691     0.010
6    -2.586    -0.917    -0.032
6    -0.137    -1.649     0.012
6     1.184    -1.296     0.011
8    -1.757     1.611     0.005
OC1=CC(=O)C(=C)C=C1
8    -2.816     0.407     0.029
6    -1.519     0.097    -0.006
6    -0.542     1.069    -0.003
6     0.813     0.733    -0.006
8     1.757     1.642    -0.013
6     1.174    -0.655    -0.002
6     2.509    -1.069     0.041
6     0.141    -1.624    -0.015
6    -1.167    -1.280    -0.030
O=c1occcc1C#N
8     0.372    -1.959    -0.027
6    -0.160    -0.882    -0.008
8    -1.542    -0.871     0.013
6    -2.272     0.280     0.053
6    -1.669     1.483    -0.005
6    -0.254     1.554    -0.053
6     0.476     0.401    -0.016
6     1.890     0.421     0.002
7     3.042     0.440     0.040
O=c1cc[nH]c(c1O)C
8     2.350     0.469    -0.048
6     1.222    -0.086     0.006
6     1.027    -1.502     0.011
6    -0.212    -2.042    -0.002
7    -1.339    -1.265     0.010
6    -1.242     0.126     0.020
6     0.005     0.694     0.041
8     0.096     2.045     0.033
6    -2.497     0.936    -0.068
O=c1cc[nH]c(=O)n1C
8     2.338    -0.592    -0.041
6     1.261     0.022    -0.003
6     1.121     1.448     0.008
6    -0.097     2.006     0.014
7    -1.245     1.260     0.005
6    -1.206    -0.125    -0.011
8    -2.204    -0.809    -0.037
7     0.065    -0.686     0.043
6     0.120    -2.154     0.040
O=c1c(ccc[nH]1)C#N
8    -0.432     2.002    -0.034
6     0.166     0.928    -0.014
6    -0.424    -0.372    -0.018
6     0.319    -1.510    -0.036
6     1.747    -1.454    -0.023
6     2.311    -0.216     0.035
7     1.544     0.899     0.042
6    -1.854    -0.463     0.022
7    -2.993    -0.540     0.026
O=c1[nH]c(=O)[nH]c(=O)[nH]1
8     0.441    -2.581    -0.028
6     0.256    -1.376     0.011
7    -1.034    -0.863     0.099
6    -1.328     0.482    -0.003
8    -2.460     0.898    -0.043
7    -0.255     1.333    -0.003
6     1.101     0.912     0.006
8     2.018     1.674     0.020
7     1.264    -0.475    -0.050
O=[P@]12OC[C@H](CO1)CO2
8    -2.257     0.026     0.003
15    -0.810     0.001     0.001
8    -0.159    -0.177    -1.417
6     1.305    -0.179    -1.420
6     1.831    -0.006     0.010
6     1.285    -1.143     0.876
8    -0.174    -1.156     0.839
6     1.311     1.329     0.553
8    -0.146     1.303     0.558
O=S1(=O)NCCCCO1
8    -1.671    -0.611     1.073
16    -0.961    -0.050    -0.019
8    -1.688     0.497    -1.122
7     0.090    -1.089    -0.626
6     1.260    -1.562     0.150
6     2.444    -0.656    -0.255
6     2.299     0.788     0.238
6     1.050     1.552    -0.146
8    -0.089     1.076     0.645
O=C1O[C@H]2[C@@H](C1)OCC2
8    -2.673     0.008    -0.510
6    -1.557    -0.064    -0.059
8    -0.812     1.047     0.072
6     0.461     0.756     0.714
6     0.600    -0.760     0.690
6    -0.799    -1.264     0.438
8     1.430    -1.027    -0.439
6     2.411     0.015    -0.494
6     1.623     1.280    -0.120
O=C1O[C@@H]2[C@H](C1)OCC2
8     2.676    -0.003     0.505
6     1.555     0.055     0.059
8     0.807    -1.047    -0.065
6    -0.466    -0.764    -0.704
6    -0.591     0.754    -0.692
6     0.806     1.256    -0.439
8    -1.427     1.032     0.434
6    -2.407     0.000     0.491
6    -1.635    -1.276     0.121
O=C1O[C@@H]2C[C@H]1CCC2
8     2.235    -0.332    -0.412
6     1.163     0.019    -0.034
8     0.535     1.122    -0.510
6    -0.766     1.220     0.138
6    -0.566     0.541     1.490
6     0.268    -0.642     1.005
6    -0.648    -1.642     0.251
6    -1.327    -0.982    -0.965
6    -1.815     0.433    -0.657
O=C1O[C@@H]([C@](N1)(C)O)C
8    -2.600     0.291     0.158
6    -1.404     0.146    -0.000
8    -0.850    -1.059    -0.215
6     0.555    -0.888    -0.575
6     0.905     0.554    -0.065
7    -0.452     1.104     0.039
6     1.763     1.366    -1.017
8     1.486     0.425     1.200
6     1.324    -2.009     0.090
O=C1OC[C@H]2[C@@H]1COC2
8     2.356    -0.911    -0.024
6     1.359    -0.247    -0.039
8     1.338     1.035     0.423
6     0.024     1.632     0.281
6    -0.682     0.771    -0.787
6     0.023    -0.583    -0.697
6    -0.954    -1.460     0.165
8    -1.935    -0.547     0.666
6    -2.113     0.450    -0.342
O=C1OC[C@@H]2[C@H]1OCO2
8     2.009     1.189     0.225
6     1.228     0.300    -0.031
8     1.424    -0.955     0.335
6     0.379    -1.812    -0.188
6    -0.723    -0.897    -0.593
6    -0.065     0.441    -0.779
8    -0.908     1.391    -0.120
6    -2.051     0.671     0.322
8    -1.600    -0.651     0.512
O=C1OC[C@@H]2[C@H]1COC2
8     2.235    -0.993    -0.050
6     1.299    -0.247     0.083
8     1.325     0.987    -0.468
6     0.133     1.739    -0.144
6    -0.734     0.850     0.749
6     0.004    -0.502     0.791
6    -0.972    -1.482     0.063
8    -1.794    -0.631    -0.732
6    -2.082     0.490     0.123
O=C1OC(N[C@H]1C)(C)C
8     1.927    -1.323     0.093
6     0.981    -0.609    -0.043
8    -0.264    -0.973     0.307
6    -1.264     0.038     0.023
7    -0.465     1.106    -0.648
6     0.989     0.799    -0.614
6     1.743     1.692     0.386
6    -1.839     0.481     1.353
6    -2.282    -0.632    -0.882
O=C1OC(=O)C(=C)C1=C
8     2.228     1.043    -0.071
6     1.159     0.508    -0.077
8     0.012     1.312    -0.016
6    -1.124     0.523     0.060
8    -2.212     1.027     0.119
6    -0.728    -0.901    -0.023
6    -1.729    -1.792    -0.201
6     0.739    -0.920    -0.025
6     1.647    -1.922     0.224
O=C1N[C@@H]2[C@H](O1)C=CC2
8     2.623     0.146    -0.442
6     1.478     0.093    -0.099
7     0.561     1.118    -0.045
6    -0.653     0.774     0.719
6    -0.532    -0.771     0.699
8     0.881    -1.032     0.323
6    -1.452    -1.150    -0.382
6    -2.234    -0.163    -0.745
6    -1.929     1.093     0.018
O=C1N[C@@H]2[C@H](N1)CSC2
8    -2.768     0.123    -0.866
6    -1.791     0.026    -0.150
7    -1.128    -1.149     0.231
6     0.107    -0.859     0.962
6     0.118     0.682     1.090
7    -1.059     1.050     0.325
6     1.420     1.171     0.497
16     1.882     0.062    -0.803
6     1.358    -1.234     0.250
O=C1NC[N@@]2[C@H]1CCC2
8    -2.201    -1.107     0.112
6    -1.335    -0.262    -0.051
7    -1.449     1.075     0.249
6    -0.168     1.801     0.135
7     0.749     0.812    -0.476
6     0.056    -0.488    -0.622
6     0.895    -1.501     0.186
6     2.299    -0.876     0.174
6     2.000     0.600     0.293
O=C1NC[C@]21CCCN2
8    -1.810     1.465    -0.153
6    -1.348     0.370    -0.024
7    -1.939    -0.876     0.024
6    -0.664    -1.630     0.244
6     0.066    -0.234     0.039
6     0.885    -0.022    -1.224
6     2.316    -0.164    -0.753
6     2.310     0.491     0.619
7     0.949     0.223     1.093
O=C1NCCC(O1)(C)C
8    -2.277     0.974     0.031
6    -1.255     0.285    -0.022
7    -1.273    -1.043    -0.005
6    -0.115    -1.916     0.006
6     1.058    -1.156    -0.598
6     1.199     0.217     0.009
8    -0.083     0.936    -0.124
6     1.555     0.163     1.483
6     2.186     1.079    -0.749
O=C1NCC(CO1)(C)C
8     2.669     0.009     0.120
6     1.467    -0.052    -0.030
7     0.760    -1.222    -0.077
6    -0.687    -1.292    -0.342
6    -1.401    -0.005     0.048
6    -0.595     1.109    -0.591
8     0.777     1.109    -0.120
6    -1.463     0.176     1.574
6    -2.797    -0.001    -0.569
O=C1NC(NC1=O)(Cl)Cl
8    -2.545     0.061     1.444
6    -1.547     0.080     0.755
7    -0.245     0.123     1.145
6     0.619     0.030    -0.002
7    -0.243     0.085    -1.153
6    -1.547     0.046    -0.756
8    -2.544    -0.014    -1.444
17     1.528    -1.534     0.028
17     1.800     1.377    -0.023
O=C1C[C@H]2[C@@H](O1)OCC2
8     2.658     0.095     0.469
6     1.516     0.154     0.089
6     0.577     1.318     0.133
6    -0.622     0.883    -0.709
6    -0.473    -0.634    -0.736
8     0.911    -0.936    -0.448
8    -1.276    -1.155     0.294
6    -2.019    -0.095     0.908
6    -2.035     1.033    -0.105
O=C1C[C@@H]2CC[C@H](C1)N2
8     2.551    -0.067    -0.333
6     1.381    -0.026    -0.024
6     0.603    -1.301     0.219
6    -0.912    -1.124     0.366
6    -1.581    -0.783    -0.977
6    -1.420     0.752    -1.085
6    -0.834     1.179     0.283
6     0.695     1.321     0.224
7    -1.141     0.061     1.232
O=C1CO[C@H]([C@@H](O1)C)C
8    -2.665     0.156     0.102
6    -1.475    -0.032    -0.001
6    -0.885    -1.429     0.125
8     0.505    -1.499    -0.190
6     1.260    -0.412     0.325
6     0.777     0.877    -0.358
8    -0.669     1.028    -0.148
6     1.386     2.137     0.206
6     2.707    -0.723     0.018
O=C1CO[C@@H]([C@H](O1)C)C
8    -2.647     0.154    -0.157
6    -1.471    -0.031    -0.000
6    -0.887    -1.431    -0.061
8     0.514    -1.509     0.190
6     1.244    -0.406    -0.333
6     0.767     0.876     0.368
8    -0.669     1.032     0.183
6     1.380     2.140    -0.199
6     2.701    -0.718    -0.063
O=C1COC(=O)[C@H](O1)C
8     2.712     0.072     0.118
6     1.530    -0.074     0.013
6     0.882    -1.414     0.265
8    -0.528    -1.451    -0.030
6    -1.289    -0.358    -0.083
8    -2.480    -0.467     0.018
6    -0.667     0.980    -0.412
8     0.792     0.959    -0.370
6    -1.115     2.048     0.569
O=C1COC(=O)[C@@H](O1)C
8     2.713    -0.184     0.220
6     1.541    -0.024    -0.010
6     0.971     1.303    -0.416
8    -0.364     1.479     0.105
6    -1.205     0.456     0.032
8    -2.396     0.629     0.201
6    -0.658    -0.870    -0.470
8     0.687    -1.030     0.099
6    -1.501    -2.054     0.032
O=C1CNC(=O)[C@@H](N1)C
8     2.797    -0.234     0.119
6     1.595    -0.038     0.002
6     1.071     1.380    -0.073
7    -0.377     1.472     0.050
6    -1.246     0.485    -0.043
8    -2.474     0.648     0.105
6    -0.710    -0.895    -0.418
7     0.691    -1.021    -0.034
6    -1.507    -2.009     0.215
O=C1CNC(=O)C(=O)N1
8     2.808     0.222     0.201
6     1.621     0.043    -0.002
6     1.100    -1.299    -0.455
7    -0.241    -1.562     0.062
6    -1.191    -0.603     0.045
8    -2.383    -0.790     0.184
6    -0.677     0.849    -0.058
8    -1.460     1.760    -0.156
7     0.692     1.065     0.079
O=C1CNC(=O)C(=C)N1
8    -2.792     0.230    -0.095
6    -1.590     0.047     0.000
6    -1.081    -1.375     0.134
7     0.364    -1.465     0.016
6     1.238    -0.473    -0.025
8     2.452    -0.664    -0.082
6     0.695     0.927     0.029
6     1.583     1.922     0.052
7    -0.700     1.062     0.023
O=C1CC[C@H]2N1CCO2
8     2.028    -1.178     0.300
6     1.293    -0.268    -0.001
6     1.579     1.254     0.228
6     0.208     1.916    -0.081
6    -0.724     0.814    -0.528
7     0.063    -0.396    -0.570
6    -0.817    -1.545    -0.309
6    -2.031    -0.834     0.346
8    -1.713     0.520     0.458
O=C1CC[C@H]2N1CCC2
8    -2.045     1.187     0.208
6    -1.284     0.255    -0.045
6    -1.586    -1.233     0.040
6    -0.219    -1.871     0.338
6     0.721    -0.925    -0.467
7     0.005     0.361    -0.423
6     0.893     1.490    -0.230
6     2.054     0.860     0.548
6     2.137    -0.578     0.031
O=C1CC[C@@H]2N1COC2
8     1.935     1.386     0.224
6     1.311     0.371    -0.036
6     1.815    -1.076     0.056
6     0.527    -1.914     0.143
6    -0.578    -1.010    -0.427
7     0.017     0.335    -0.453
6    -0.973     1.347    -0.033
8    -2.175     0.593     0.065
6    -1.801    -0.745     0.439
O=C1CC[C@@H]2N1CCC2
8     2.013     1.266     0.199
6     1.284     0.320    -0.042
6     1.678    -1.160    -0.124
6     0.363    -1.872     0.250
6    -0.683    -0.937    -0.356
7    -0.033     0.376    -0.299
6    -0.954     1.444     0.066
6    -2.337     0.769    -0.068
6    -1.994    -0.688     0.357
O=C1CCNC[C@]1(C)Cl
8    -0.172    -2.267     0.108
6     0.235    -1.126     0.168
6     1.452    -0.724     0.937
6     2.346     0.262     0.142
7     1.511     1.362    -0.336
6     0.491     0.931    -1.283
6    -0.513    -0.003    -0.564
6    -1.584    -0.535    -1.493
17    -1.341     0.890     0.793
O=C1CCNCC1(C)C
8    -1.641     1.437    -0.001
6    -0.606     0.814     0.058
6     0.706     1.526     0.206
6     1.979     0.791    -0.229
7     1.913    -0.652     0.099
6     0.699    -1.201     0.751
6    -0.554    -0.696     0.009
6    -0.440    -1.058    -1.484
6    -1.830    -1.330     0.576
O=C1CCC[C@](C1)(C)O
8    -2.139     1.102     0.222
6    -1.313     0.371    -0.291
6    -1.510    -1.128    -0.382
6    -0.377    -1.818     0.413
6     0.999    -1.366    -0.135
6     1.161     0.178    -0.093
6    -0.000     0.854    -0.817
6     2.492     0.614    -0.686
8     1.049     0.620     1.273
O=C1CCCC(C1)(C)C
8     2.144     1.099    -0.234
6     1.306     0.364     0.257
6     1.488    -1.146     0.344
6     0.300    -1.823    -0.374
6    -1.047    -1.300     0.117
6    -1.197     0.225     0.008
6    -0.014     0.884     0.761
6    -2.512     0.652     0.655
6    -1.182     0.679    -1.456
O=C1CCCC(=O)C1C
8    -2.366    -0.615    -0.126
6    -1.303    -0.056    -0.147
6    -1.227     1.441     0.012
6     0.137     2.057    -0.077
6     1.157     1.196     0.646
6     1.289    -0.110    -0.058
8     2.349    -0.579    -0.394
6    -0.016    -0.888    -0.348
6    -0.015    -2.048     0.666
O=C1CCC(C=C1)(C)C
8     2.816     0.043    -0.025
6     1.596     0.003    -0.012
6     0.824    -1.294     0.078
6    -0.558    -1.155    -0.574
6    -1.385     0.002    -0.008
6    -0.534     1.224     0.053
6     0.784     1.226     0.015
6    -1.885    -0.304     1.394
6    -2.593     0.241    -0.912
O=C1CC(C[C@@H]1C)(C)C
8     1.988    -1.258    -0.143
6     0.991    -0.673     0.190
6    -0.413    -1.208     0.318
6    -1.301    -0.038    -0.054
6    -0.556     1.152     0.560
6     0.955     0.836     0.576
6     1.798     1.671    -0.383
6    -1.407     0.085    -1.571
6    -2.715    -0.150     0.555
O=C1CC(=O)NC(=O)N1
8    -2.367    -1.241     0.046
6    -1.274    -0.714    -0.005
6    -0.006    -1.539    -0.099
6     1.271    -0.723    -0.009
8     2.356    -1.259     0.056
7     1.170     0.640    -0.025
6     0.006     1.372     0.000
8     0.010     2.580     0.009
7    -1.166     0.645    -0.006
O=C1C=C[C@](C=C1)(C)O
8     2.863    -0.025    -0.039
6     1.630    -0.009     0.006
6     0.855    -1.251     0.064
6    -0.474    -1.239     0.049
6    -1.282     0.019     0.059
6    -0.441     1.254    -0.091
6     0.894     1.267    -0.059
6    -2.040     0.133     1.385
8    -2.219    -0.105    -1.022
O=C1C=COC(O1)(C)C
8     2.393    -0.778     0.041
6     1.329    -0.214     0.028
6     1.150     1.219    -0.171
6    -0.029     1.768     0.108
8    -1.119     1.016     0.385
6    -1.064    -0.357    -0.070
8     0.209    -0.929     0.305
6    -1.235    -0.417    -1.574
6    -2.127    -1.078     0.704
O=C1C=COC(C1)(C)C
8     2.441    -0.831    -0.056
6     1.388    -0.261     0.156
6     1.234     1.186    -0.044
6     0.005     1.752    -0.015
8    -1.130     1.048     0.149
6    -1.091    -0.418    -0.019
6     0.163    -0.955     0.651
6    -1.101    -0.697    -1.513
6    -2.345    -0.897     0.660
O=C1C=CCC(C1)(C)C
8    -2.393    -0.959     0.017
6    -1.327    -0.302    -0.066
6    -1.336     1.104     0.069
6    -0.179     1.835    -0.022
6     1.107     1.191    -0.446
6     1.202    -0.272     0.015
6    -0.050    -1.009    -0.468
6     1.336    -0.357     1.524
6     2.433    -0.912    -0.628
O=C1C=CC(=[NH2+])C(=C1)[O-]
8    -2.831     0.354     0.003
6    -1.599     0.145     0.009
6    -1.167    -1.315    -0.004
6     0.172    -1.679    -0.022
6     1.135    -0.677    -0.002
7     2.441    -0.862     0.023
6     0.738     0.798    -0.001
6    -0.609     1.115     0.009
8     1.693     1.612    -0.015
O=C1C=CC(=O)C(=C1)C
8     2.767    -0.397     0.067
6     1.593    -0.088    -0.004
6     1.147     1.361    -0.069
6    -0.154     1.593    -0.044
6    -1.172     0.529     0.004
8    -2.360     0.824     0.076
6    -0.730    -0.876    -0.022
6     0.572    -1.139    -0.019
6    -1.799    -1.950    -0.038
O=C1C=C2C(=CCC2)C1
8     2.940    -0.065     0.099
6     1.720    -0.022     0.003
6     0.798    -1.175    -0.015
6    -0.463    -0.709    -0.064
6    -0.504     0.748    -0.080
6    -1.764     1.191     0.023
6    -2.736     0.026     0.170
6    -1.863    -1.244    -0.074
6     0.894     1.270    -0.094
O=C1C(=CC=CC1=C)O
8     0.241    -2.011    -0.036
6     0.024    -0.736    -0.019
6     1.118     0.183    -0.000
6     0.911     1.538    -0.012
6    -0.393     2.072    -0.016
6    -1.466     1.244     0.003
6    -1.293    -0.170    -0.004
6    -2.412    -1.030     0.045
8     2.395    -0.316     0.039
O1[N-]c2c([N-]1)cccc2
8    -2.160     0.014    -0.028
7    -1.393     1.142     0.010
6    -0.163     0.690     0.039
6    -0.177    -0.734     0.018
7    -1.423    -1.149    -0.023
6     1.072    -1.417     0.045
6     2.211    -0.714    -0.016
6     2.175     0.713    -0.061
6     1.045     1.452     0.027
O1Cc2c(C1)cccc2
8     2.341     0.016    -0.012
6     1.559    -1.193     0.043
6     0.162    -0.684    -0.064
6     0.137     0.688    -0.050
6     1.547     1.183     0.004
6    -1.042     1.412     0.069
6    -2.230     0.709    -0.003
6    -2.242    -0.725    -0.050
6    -1.008    -1.412     0.066
O1CCn2c(C1)n[nH+]c2
8     2.050    -0.589     0.302
6     2.066     0.662    -0.381
6     0.922     1.541     0.123
7    -0.306     0.721     0.001
6    -0.306    -0.645    -0.035
6     0.978    -1.401    -0.126
7    -1.510    -1.123    -0.036
7    -2.310    -0.002     0.009
6    -1.579     1.098     0.048
O1CCn2c(C1)cnn2
8     2.158     0.459    -0.263
6     1.985    -0.757     0.447
6     0.794    -1.530    -0.127
7    -0.331    -0.585    -0.055
6    -0.222     0.754     0.044
6     1.129     1.425     0.017
6    -1.533     1.200     0.101
7    -2.354     0.108     0.016
7    -1.625    -0.985    -0.074
O/C=C\1/C(=O)CNC1=O
8    -2.256     1.193     0.004
6    -0.970     1.460     0.022
6    -0.060     0.425     0.023
6     1.375     0.443     0.007
8     2.147     1.403    -0.043
6     1.847    -1.007     0.062
7     0.586    -1.752    -0.025
6    -0.490    -0.955    -0.003
8    -1.681    -1.336    -0.022
O/C=C\1/C(=NNC1=O)C
8    -2.300    -1.051    -0.016
6    -1.052    -1.455     0.008
6    -0.057    -0.488     0.002
6     1.377    -0.483    -0.010
7     1.846     0.736    -0.021
7     0.737     1.592     0.003
6    -0.421     0.895     0.009
8    -1.593     1.376     0.011
6     2.328    -1.619     0.019
Nn1c(=O)cn[nH]c1=S
7     0.072    -2.015    -0.039
7    -0.220    -0.647     0.039
6    -1.555    -0.305     0.011
8    -2.401    -1.190     0.005
6    -1.816     1.130    -0.010
7    -0.854     1.986    -0.011
7     0.406     1.527    -0.009
6     0.812     0.254     0.011
16     2.417    -0.182     0.002
Nc1ncn(c(=O)c1)C
7     2.844    -0.486     0.050
6     1.576    -0.157     0.002
7     1.278     1.142    -0.030
6     0.002     1.494    -0.038
7    -1.058     0.618     0.009
6    -0.855    -0.747    -0.011
8    -1.802    -1.501    -0.010
6     0.550    -1.172    -0.027
6    -2.445     1.096     0.054
Nc1nc(=O)[nH]cc1F
7    -1.443    -1.845     0.025
6    -0.603    -0.835     0.012
7     0.707    -1.058     0.014
6     1.577    -0.031     0.002
8     2.804    -0.204    -0.055
7     1.099     1.248     0.058
6    -0.241     1.485     0.022
6    -1.078     0.490    -0.010
9    -2.411     0.692    -0.042
Nc1ccc(c(c1)C)C
7     2.906     0.379    -0.022
6     1.555     0.074     0.009
6     1.130    -1.268    -0.006
6    -0.230    -1.548    -0.002
6    -1.194    -0.550     0.010
6    -0.780     0.784     0.016
6     0.579     1.068     0.036
6    -1.784     1.900    -0.028
6    -2.665    -0.902    -0.008
Nc1cc(=O)[nH]c(=O)[nH]1
7     1.602    -2.259     0.009
6     0.804    -1.189    -0.005
6    -0.569    -1.313     0.026
6    -1.402    -0.190    -0.007
8    -2.648    -0.222     0.051
7    -0.761     1.060    -0.126
6     0.610     1.221    -0.012
8     1.123     2.321     0.077
7     1.379     0.063    -0.031
N[Si@H]1NC(=CC(=C)N1)C
7     2.808    -0.003    -0.511
14     1.394     0.001     0.345
7     0.368     1.349     0.028
6    -1.038     1.260    -0.048
6    -1.649     0.003    -0.092
6    -1.041    -1.269    -0.043
6    -1.829    -2.442    -0.085
7     0.358    -1.353     0.070
6    -1.825     2.454    -0.057
NC#Cc1ccccc1
7     3.928     0.101    -0.094
6     2.577    -0.063    -0.013
6     1.397    -0.123     0.095
6    -0.035    -0.082     0.083
6    -0.807    -1.229     0.047
6    -2.191    -1.131    -0.047
6    -2.807     0.097    -0.094
6    -2.043     1.245    -0.022
6    -0.672     1.168     0.060
N=c1cccc[cH-]c1=N
7    -2.027     1.302    -0.286
6    -0.818     0.747    -0.079
6     0.350     1.525     0.128
6     1.701     1.201     0.219
6     2.321    -0.008     0.042
6     1.690    -1.209    -0.215
6     0.333    -1.525    -0.203
6    -0.845    -0.750     0.060
7    -2.031    -1.287     0.327
N=C1CC[C@@H]2O[C@H]1OC2
7     2.487    -0.341     0.120
6     1.292     0.032    -0.125
6     0.776     1.302    -0.732
6    -0.486     1.776     0.003
6    -1.359     0.609     0.427
8    -0.581    -0.277     1.267
6     0.224    -0.943     0.326
8    -0.631    -1.265    -0.762
6    -1.733    -0.325    -0.711
N=C1C=CC(=O)C(=C1)N
7    -2.929    -0.360    -0.019
6    -1.670    -0.068     0.002
6    -1.174     1.321    -0.003
6     0.127     1.612     0.022
6     1.147     0.559     0.014
8     2.338     0.805    -0.026
6     0.663    -0.861     0.012
6    -0.690    -1.146     0.012
7     1.627    -1.775    -0.002
N1Cc2c(C1)cccc2
7    -2.403    -0.005    -0.018
6    -1.593     1.260     0.022
6    -0.198     0.695     0.009
6    -0.190    -0.692     0.016
6    -1.594    -1.255    -0.014
6     0.999    -1.404     0.015
6     2.190    -0.698    -0.003
6     2.191     0.698    -0.016
6     0.998     1.401    -0.007
N1C[C@@H]2CNC[C@H](C1)C2
7     1.426     0.180     0.909
6     1.056     1.410     0.219
6    -0.191     1.191    -0.656
6    -1.488     1.069     0.147
7    -1.393    -0.168     0.918
6    -1.052    -1.429     0.253
6     0.168    -1.206    -0.645
6     1.487    -1.040     0.124
6    -0.019    -0.010    -1.573
N1CCNCCNCC1
7    -1.071     1.120     0.657
6    -0.173     2.026    -0.074
6     0.955     1.266    -0.748
7     1.818     0.570     0.237
6     1.945    -0.898     0.076
6     0.692    -1.670     0.451
7    -0.432    -1.567    -0.512
6    -1.765    -1.180    -0.008
6    -2.022     0.314    -0.143
N#Cc1cnccc1C
7     2.968     0.613     0.041
6     1.835     0.471     0.005
6     0.421     0.266    -0.026
6    -0.443     1.372    -0.049
7    -1.751     1.273    -0.012
6    -2.301     0.037     0.051
6    -1.517    -1.102     0.030
6    -0.134    -1.007    -0.009
6     0.720    -2.236    -0.037
N#Cc1cccnc1N
7    -3.021    -0.417    -0.084
6    -1.875    -0.400    -0.022
6    -0.444    -0.365     0.040
6     0.303    -1.518     0.086
6     1.679    -1.446     0.056
6     2.296    -0.181    -0.088
7     1.573     0.952    -0.103
6     0.229     0.889     0.022
7    -0.429     2.055     0.107
N#Cc1ccccc1N
7    -2.959     0.514    -0.030
6    -1.816     0.470    -0.010
6    -0.388     0.356     0.015
6     0.405     1.492     0.041
6     1.766     1.356     0.007
6     2.373     0.091    -0.026
6     1.596    -1.036    -0.036
6     0.188    -0.941     0.001
7    -0.578    -2.046     0.037
N#Cc1ccccc1F
7    -2.928     0.712    -0.003
6    -1.785     0.588     0.001
6    -0.356     0.434    -0.010
6     0.490     1.551     0.003
6     1.872     1.382     0.011
6     2.394     0.088     0.004
6     1.568    -1.025    -0.017
6     0.210    -0.837    -0.009
9    -0.618    -1.903     0.013
N#Cc1ccccc1Cl
7    -2.274     1.875    -0.006
6    -1.213     1.467     0.004
6     0.076     0.819     0.005
6     1.303     1.485     0.004
6     2.503     0.814    -0.005
6     2.507    -0.564    -0.003
6     1.320    -1.261    -0.000
6     0.121    -0.581     0.002
17    -1.343    -1.479    -0.000
N#Cc1ccccc1C
7     2.950     0.518    -0.003
6     1.809     0.540    -0.002
6     0.383     0.375     0.000
6    -0.530     1.428     0.001
6    -1.897     1.244     0.011
6    -2.376    -0.047    -0.005
6    -1.506    -1.111    -0.008
6    -0.129    -0.935    -0.006
6     0.807    -2.098     0.013
N#Cc1ccccc1Br
7    -0.167    -3.053     0.010
6     0.324    -2.061    -0.001
6     1.020    -0.770    -0.001
6     2.417    -0.739    -0.013
6     3.100     0.456    -0.005
6     2.397     1.670     0.008
6     0.995     1.650     0.008
6     0.326     0.438     0.006
35    -1.561     0.438    -0.002
N#Cc1cccc(c1)F
7    -3.350    -0.716     0.153
6    -2.280    -0.351    -0.039
6    -0.918     0.115    -0.143
6    -0.627     1.491    -0.121
6     0.695     1.898     0.129
6     1.725     0.953     0.058
6     1.408    -0.394    -0.030
6     0.102    -0.847    -0.101
9     2.403    -1.283     0.043
N#Cc1cccc(c1)Cl
7     3.519     1.283    -0.026
6     2.590     0.622     0.005
6     1.353    -0.115     0.028
6     1.278    -1.510     0.032
6     0.063    -2.173    -0.010
6    -1.107    -1.434    -0.033
6    -1.046    -0.053    -0.012
6     0.171     0.616     0.006
17    -2.509     0.864     0.005
N#Cc1ccc(nc1)C
7     3.480     0.107     0.039
6     2.339     0.003    -0.000
6     0.903    -0.069    -0.038
6     0.227    -1.296    -0.026
6    -1.168    -1.263     0.006
6    -1.830    -0.025     0.025
7    -1.168     1.143     0.004
6     0.163     1.124    -0.034
6    -3.331     0.069     0.017
N#Cc1ccc(cc1)O
7     3.562    -0.013     0.053
6     2.414     0.017    -0.007
6     0.984     0.015    -0.043
6     0.301    -1.201    -0.037
6    -1.071    -1.234     0.002
6    -1.776    -0.015     0.022
6    -1.106     1.205    -0.001
6     0.280     1.228    -0.031
8    -3.138     0.001     0.024
N#Cc1[nH]cnc1C#N
7    -2.641     1.276    -0.017
6    -1.750     0.556     0.018
6    -0.635    -0.325     0.023
7    -0.748    -1.682    -0.015
6     0.512    -2.162    -0.022
7     1.436    -1.225     0.002
6     0.719    -0.057     0.029
6     1.329     1.233     0.019
7     1.803     2.278    -0.028
N#CC=C1CCNCC1
7     3.362     0.559     0.186
6     2.445    -0.113     0.147
6     1.295    -0.956     0.092
6     0.100    -0.506    -0.290
6    -0.183     0.897    -0.658
6    -1.308     1.433     0.207
7    -2.511     0.611     0.091
6    -2.227    -0.753     0.506
6    -1.114    -1.368    -0.326
N#CC1=C(N)OC=CC1
7     3.044     0.421     0.048
6     1.902     0.353     0.027
6     0.494     0.327     0.003
6    -0.153    -0.858    -0.015
7     0.367    -2.088    -0.015
8    -1.514    -0.917    -0.043
6    -2.265     0.242     0.091
6    -1.709     1.455     0.080
6    -0.229     1.647    -0.167
N#CC1=C(N)NC=CC1
7    -3.005     0.508    -0.180
6    -1.868     0.362    -0.047
6    -0.460     0.289     0.104
6     0.192    -0.923     0.088
7    -0.423    -2.125     0.039
7     1.593    -0.951     0.038
6     2.282     0.243    -0.246
6     1.700     1.451    -0.171
6     0.293     1.574     0.394
N#CC1(OCOC1)C#N
7     2.538     1.306    -0.124
6     1.530     0.764    -0.045
6     0.221     0.057    -0.016
8    -0.519     0.441     1.129
6    -1.913     0.685     0.690
8    -1.969     0.190    -0.633
6    -0.703     0.515    -1.200
6     0.473    -1.413     0.006
7     0.640    -2.548     0.043
N#CC1(OCNC1)C#N
7     2.269     1.610     0.105
6     1.382     0.893     0.069
6     0.169     0.025     0.048
8    -0.599     0.342    -1.108
6    -1.947     0.657    -0.683
7    -2.051     0.054     0.646
6    -0.757     0.326     1.269
6     0.600    -1.392    -0.015
7     0.941    -2.491    -0.075
N#CC1(OCC=C1)C#N
7     2.037     1.837    -0.017
6     1.206     1.057    -0.023
6     0.125     0.027     0.045
8    -0.690     0.091    -1.105
6    -2.102     0.163    -0.707
6    -2.039     0.329     0.779
6    -0.801     0.266     1.247
6     0.767    -1.325     0.077
7     1.191    -2.384     0.063
N#CC1(CCCC1)C#N
7     0.296    -2.453    -0.049
6     0.230    -1.317    -0.080
6     0.190     0.157    -0.070
6    -0.574     0.637     1.187
6    -2.009     0.301     0.865
6    -2.178     0.622    -0.641
6    -0.707     0.727    -1.260
6     1.585     0.623    -0.026
7     2.673     0.953     0.071
N#CC1(CCC=C1)C#N
7    -2.224    -1.615    -0.019
6    -1.323    -0.917    -0.030
6    -0.146    -0.041    -0.026
6     0.803    -0.334    -1.238
6     2.206    -0.232    -0.695
6     2.014    -0.430     0.775
6     0.760    -0.332     1.198
6    -0.613     1.338     0.003
7    -0.949     2.428     0.031
N#CC1(C#N)CNCC1
7    -2.676    -1.005     0.006
6    -1.616    -0.588     0.017
6    -0.223    -0.098    -0.001
6    -0.235     1.384    -0.036
7    -0.239     2.519    -0.038
6     0.600    -0.593     1.238
7     1.953    -0.492     0.688
6     2.040    -0.595    -0.795
6     0.557    -0.702    -1.189
Ic1ccc(c(c1)I)O
53    -3.136    -0.363    -0.002
6    -1.288     0.611     0.007
6    -1.220     1.984     0.005
6     0.024     2.631     0.003
6     1.208     1.868     0.005
6     1.103     0.471     0.010
6    -0.129    -0.145     0.019
53     2.859    -0.648    -0.001
8     2.417     2.448    -0.014
Ic1cc(I)cc(c1)I
53    -2.532     2.406    -0.025
6    -0.992     0.958     0.127
6     0.341     1.388     0.089
6     1.327     0.384     0.098
53     3.365     0.972    -0.022
6     1.035    -0.982     0.132
6    -0.322    -1.339     0.145
6    -1.362    -0.389     0.190
53    -0.835    -3.380    -0.027
IC#Cc1ccccc1
53     2.219    -0.013     0.033
6     0.229     0.114    -0.194
6    -0.969     0.117    -0.212
6    -2.402     0.063    -0.137
6    -3.039    -1.173    -0.106
6    -4.404    -1.252     0.067
6    -5.165    -0.097     0.197
6    -4.536     1.140     0.102
6    -3.162     1.224    -0.063
Fc1cccc(c1O)F
9     2.341    -0.554    -0.000
6     1.146     0.106    -0.003
6     1.140     1.480    -0.008
6    -0.056     2.175    -0.003
6    -1.221     1.432     0.012
6    -1.162     0.062     0.010
6     0.009    -0.654     0.005
8     0.079    -2.016     0.003
9    -2.316    -0.656    -0.011
Fc1cccc(c1Br)F
9    -0.293     2.350     0.032
6    -0.949     1.170    -0.030
6    -2.350     1.237     0.019
6    -3.019    -0.019    -0.013
6    -2.338    -1.255     0.013
6    -0.969    -1.197    -0.017
6    -0.257     0.006    -0.069
35     1.613     0.006     0.000
9    -0.242    -2.337     0.029
Fc1ccc(c(c1)F)O
9     2.858    -0.367    -0.011
6     1.531    -0.019     0.000
6     1.202     1.304     0.018
6    -0.148     1.683     0.019
6    -1.130     0.668    -0.014
6    -0.703    -0.655     0.001
6     0.603    -1.045    -0.006
9    -1.660    -1.629     0.014
8    -2.441     0.917    -0.018
Fc1ccc(c(c1)F)F
9     2.915    -0.323     0.001
6     1.593    -0.003    -0.008
6     1.228     1.344     0.009
6    -0.142     1.632    -0.002
6    -1.056     0.595     0.002
6    -0.646    -0.713    -0.002
6     0.685    -1.043    -0.003
9    -1.583    -1.697     0.004
9    -2.382     0.874    -0.003
Fc1cc(F)cc(c1)F
9     2.090     1.710    -0.003
6     1.028     0.878     0.006
6    -0.255     1.428    -0.001
6    -1.267     0.464     0.002
9    -2.542     0.909    -0.003
6    -1.074    -0.900     0.005
6     0.229    -1.333     0.004
6     1.305    -0.474     0.002
9     0.474    -2.659    -0.005
Fc1cc(F)cc(c1)Br
9    -2.465     2.335     0.001
6    -1.786     1.164    -0.002
6    -2.558    -0.012     0.027
6    -1.773    -1.170     0.012
9    -2.407    -2.371    -0.007
6    -0.402    -1.200    -0.014
6     0.270     0.017    -0.014
6    -0.419     1.221    -0.023
35     2.161     0.005     0.004
Fc1c[nH]c(=O)[nH]c1=O
9    -2.392    -0.790     0.005
6    -1.059    -0.539    -0.006
6    -0.190    -1.530     0.002
7     1.173    -1.277    -0.001
6     1.644     0.008    -0.008
8     2.847     0.284     0.010
7     0.695     1.003    -0.005
6    -0.680     0.854    -0.007
8    -1.429     1.800     0.005
Fc1c(F)cccc1F
9    -0.001     1.898     0.008
6    -0.001     0.559    -0.008
6    -1.187    -0.123    -0.025
9    -2.319     0.590     0.021
6    -1.220    -1.497    -0.046
6    -0.002    -2.186     0.006
6     1.228    -1.503     0.049
6     1.187    -0.132     0.016
9     2.317     0.598    -0.024
Fc1[c-]cc(c(c1)F)F
9    -2.888    -0.287    -0.039
6    -1.575    -0.029     0.024
6    -1.194     1.265     0.005
6     0.098     1.641     0.010
6     1.030     0.646     0.013
6     0.644    -0.687     0.029
6    -0.690    -1.099     0.047
9     1.595    -1.685    -0.020
9     2.359     0.874    -0.022
F[B-]1(F)OC=CC(=C)O1
9    -1.494     0.447     1.204
5    -0.911     0.180    -0.010
9    -1.722     0.564    -1.020
8    -0.684    -1.268    -0.095
6     0.498    -1.829    -0.038
6     1.659    -1.048     0.038
6     1.528     0.351    -0.024
6     2.659     1.228     0.005
8     0.355     0.920    -0.103
FC1(F)CNCC1(F)F
9    -1.437    -0.553    -0.995
6    -0.772     0.074     0.019
9    -1.364    -0.397     1.137
6    -0.847     1.570    -0.127
7     0.563     1.983    -0.047
6     1.350     0.917    -0.674
6     0.716    -0.296    -0.063
9     0.929    -1.428    -0.763
9     1.174    -0.517     1.188
FC1(F)C=CC([C-2]1)(F)F
9     1.899     1.156     0.232
6     1.263    -0.023     0.008
9     2.162    -0.983     0.301
6     0.665    -0.120    -1.338
6    -0.665     0.120    -1.338
6    -1.263     0.023     0.008
6     0.000    -0.000     0.976
9    -2.162     0.983     0.301
9    -1.899    -1.156     0.232
Cn1cccc(c1=O)O
6     2.460     0.828    -0.023
7     1.226     0.035    -0.019
6     1.287    -1.340     0.002
6     0.153    -2.087     0.022
6    -1.122    -1.470     0.014
6    -1.155    -0.095    -0.015
6     0.035     0.718     0.000
8     0.014     1.958     0.041
8    -2.332     0.599    -0.024
Cn1ccc(=O)[nH]c1=O
6     2.592     0.881     0.004
7     1.145     0.620     0.008
6     0.183     1.595     0.008
6    -1.116     1.322    -0.023
6    -1.585    -0.035    -0.007
8    -2.753    -0.364     0.009
7    -0.574    -0.990     0.008
6     0.789    -0.718     0.002
8     1.605    -1.598    -0.011
Cn1c[n+](c(c1C)C)C
6     2.474     1.035    -0.079
7     1.077     0.627     0.026
6     0.016     1.475     0.052
7    -1.060     0.649     0.014
6    -0.677    -0.691    -0.021
6     0.664    -0.705    -0.001
6     1.634    -1.843     0.048
6    -1.672    -1.810    -0.034
6    -2.459     1.051    -0.012
Cn1c(ccc1C)C#N
6    -0.084    -1.975     0.029
7    -0.339    -0.538     0.038
6     0.633     0.423     0.049
6     0.015     1.663     0.015
6    -1.377     1.390    -0.020
6    -1.569     0.058    -0.001
6    -2.830    -0.724    -0.059
6     1.992     0.067     0.023
7     3.102    -0.235    -0.070
Cn1[nH]c(=O)c(c1C)[NH3+]
6     2.387    -1.223     0.275
7     1.139    -0.645    -0.188
7    -0.031    -1.391    -0.076
6    -1.113    -0.558    -0.001
8    -2.294    -0.940     0.036
6    -0.554     0.742    -0.020
6     0.796     0.666    -0.088
6     1.826     1.737    -0.036
7    -1.353     1.939     0.112
Clc1cccc(c1O)Cl
17    -2.686     0.608    -0.002
6    -1.208    -0.259     0.011
6    -1.223    -1.658     0.006
6    -0.052    -2.385    -0.005
6     1.172    -1.655    -0.008
6     1.169    -0.304    -0.000
6     0.007     0.440     0.003
8     0.106     1.793    -0.004
17     2.685     0.555     0.002
Clc1cccc(c1N)Cl
17     2.698    -0.595     0.020
6     1.190     0.265    -0.012
6     1.211     1.643    -0.027
6     0.001     2.334    -0.008
6    -1.210     1.641     0.014
6    -1.190     0.268     0.003
6     0.003    -0.491    -0.013
7    -0.006    -1.845    -0.042
17    -2.698    -0.593     0.011
Clc1ccc(c(c1)[NH3+])Cl
17     3.234     0.017     0.033
6     1.520    -0.140    -0.050
6     0.916    -1.398    -0.051
6    -0.455    -1.441    -0.011
6    -1.244    -0.308     0.014
6    -0.631     0.933    -0.026
6     0.735     1.028    -0.027
7    -1.419     2.172    -0.005
17    -2.958    -0.426     0.021
Clc1ccc(c(c1)N)Cl
17     3.235    -0.016     0.015
6     1.503     0.146    -0.017
6     0.896     1.416    -0.017
6    -0.488     1.449    -0.011
6    -1.241     0.322     0.007
6    -0.629    -0.990    -0.005
6     0.759    -1.005    -0.028
7    -1.378    -2.116     0.001
17    -2.961     0.399     0.009
Clc1ccc(c(c1)Cl)O
17     3.057    -0.519    -0.013
6     1.433     0.112     0.015
6     1.224     1.455     0.013
6    -0.079     1.975     0.008
6    -1.175     1.082    -0.001
6    -0.914    -0.275     0.017
6     0.370    -0.773     0.024
17    -2.248    -1.383    -0.003
8    -2.439     1.531    -0.022
Clc1ccc(c(c1)Cl)F
17     3.113     0.499     0.005
6     1.480    -0.122    -0.002
6     1.243    -1.499    -0.009
6    -0.083    -1.944    -0.006
6    -1.115    -1.021     0.004
6    -0.870     0.341    -0.007
6     0.440     0.808    -0.008
17    -2.205     1.451     0.000
9    -2.387    -1.468     0.008
Clc1ccc(c(c1)Cl)Cl
17     3.446    -0.168     0.029
6     1.745     0.180    -0.026
6     1.338     1.500    -0.018
6    -0.025     1.813    -0.029
6    -0.945     0.756    -0.023
6    -0.500    -0.562    -0.035
6     0.842    -0.867    -0.045
17    -1.638    -1.875     0.005
17    -2.640     1.087     0.026
Clc1ccc(c(c1)Cl)C
17    -2.988    -0.556     0.022
6    -1.379     0.125    -0.031
6    -1.213     1.509    -0.018
6     0.096     1.988    -0.004
6     1.212     1.163     0.000
6     0.970    -0.219    -0.019
6    -0.302    -0.739    -0.046
17     2.309    -1.326     0.006
6     2.620     1.727     0.035
Clc1ccc(c(c1)Br)O
17    -3.478     0.926    -0.007
6    -2.026    -0.028     0.005
6    -2.100    -1.408     0.001
6    -0.932    -2.179     0.008
6     0.320    -1.533    -0.002
6     0.345    -0.135     0.009
6    -0.807     0.620     0.024
35     2.027     0.730    -0.001
8     1.486    -2.197    -0.010
Clc1cc(Cl)cc(c1)Cl
17    -2.192     2.189     0.004
6    -0.949     0.984    -0.015
6     0.373     1.361    -0.015
6     1.332     0.350     0.025
17     3.013     0.771    -0.007
6     0.978    -0.980     0.028
6    -0.361    -1.307     0.005
6    -1.353    -0.349    -0.002
17    -0.828    -2.980    -0.006
Clc1c[nH]c(=O)[nH]c1=O
17     2.483     0.449     0.035
6     0.770     0.339    -0.045
6     0.000     1.431    -0.042
7    -1.363     1.334    -0.035
6    -2.021     0.140     0.001
8    -3.238     0.045     0.069
7    -1.216    -0.978    -0.024
6     0.188    -0.993    -0.032
8     0.793    -2.039    -0.007
Clc1c(Cl)cccc1Cl
17     0.011     1.876     0.022
6     0.006     0.168     0.016
6     1.183    -0.527     0.024
17     2.695     0.293    -0.027
6     1.214    -1.919     0.018
6    -0.005    -2.567     0.029
6    -1.218    -1.921    -0.017
6    -1.200    -0.545    -0.007
17    -2.700     0.308    -0.016
Cl[Si@H]1NC(=CC(=C)N1)C
17    -2.321     0.044    -0.646
14    -0.868     0.104     0.824
7     0.089    -1.308     0.757
6     1.263    -1.296    -0.050
6     1.808    -0.123    -0.454
6     1.429     1.231    -0.121
6     2.235     2.276    -0.478
7     0.204     1.418     0.572
6     1.804    -2.590    -0.467
ClC1=CC(=C)[C+](C=C1)O
17    -2.763    -0.120    -0.009
6    -1.031     0.069     0.005
6    -0.217    -1.034    -0.014
6     1.186    -0.861    -0.005
6     2.032    -2.011     0.037
6     1.750     0.450    -0.004
6     0.866     1.548     0.028
6    -0.496     1.365     0.029
8     3.052     0.622    -0.036
ClC1=CC(=C)C(=O)C=C1
17     2.769     0.117    -0.003
6     1.031    -0.069    -0.007
6     0.208     1.028    -0.024
6    -1.193     0.861    -0.013
6    -2.019     2.027     0.041
6    -1.766    -0.447    -0.008
8    -3.055    -0.633    -0.023
6    -0.858    -1.545     0.023
6     0.493    -1.358     0.027
Cc1occ(c(=O)c1)O
6    -3.068    -0.425    -0.012
6    -1.604    -0.227    -0.020
8    -1.290     1.084     0.040
6     0.019     1.472     0.041
6     1.014     0.599    -0.016
6     0.733    -0.848    -0.009
8     1.672    -1.658     0.056
6    -0.649    -1.168    -0.052
8     2.287     1.022    -0.045
Cc1cn2c(n1)scc2
6     3.469     0.345     0.033
6     2.008     0.029    -0.024
6     1.383    -1.199    -0.026
7     0.024    -0.903     0.017
6    -0.087     0.446     0.003
7     1.086     1.054    -0.014
16    -1.741     0.939     0.002
6    -2.222    -0.725    -0.003
6    -1.196    -1.579     0.009
Cc1cccc(c1O)C
6    -2.555     0.558     0.008
6    -1.201    -0.093    -0.011
6    -1.068    -1.473    -0.029
6     0.167    -2.099     0.003
6     1.294    -1.299     0.024
6     1.220     0.091     0.014
6    -0.045     0.677     0.018
8    -0.212     2.041     0.001
6     2.470     0.918    -0.028
Cc1cccc(c1N)C
6    -2.531    -0.776    -0.006
6    -1.224    -0.029    -0.002
6    -1.194     1.357    -0.014
6     0.004     2.097     0.011
6     1.192     1.353     0.008
6     1.217    -0.028    -0.001
6    -0.004    -0.739     0.010
7     0.011    -2.115     0.010
6     2.527    -0.769    -0.017
Cc1cccc(c1Cl)C
6    -0.329     2.532    -0.006
6     0.398     1.218     0.009
6     1.793     1.203     0.014
6     2.449     0.004    -0.006
6     1.784    -1.200    -0.006
6     0.400    -1.224    -0.004
6    -0.257    -0.001    -0.011
17    -2.003     0.001     0.000
6    -0.324    -2.537     0.010
Cc1cccc(c1Br)C
6     0.206    -2.530    -0.017
6     0.975    -1.239    -0.011
6     2.385    -1.221     0.006
6     3.071     0.003     0.016
6     2.382     1.201     0.004
6     0.984     1.215    -0.005
6     0.319    -0.009    -0.004
35    -1.591     0.008     0.005
6     0.262     2.527    -0.019
Cc1ccc(c(c1)O)O
6     3.156    -0.466    -0.044
6     1.703    -0.068     0.009
6     1.317     1.287     0.012
6    -0.043     1.599     0.021
6    -1.014     0.603    -0.004
6    -0.622    -0.726     0.016
6     0.725    -1.054     0.031
8    -1.550    -1.744    -0.003
8    -2.370     0.861    -0.027
Cc1ccc(c(c1)O)C
6     3.102     0.483    -0.028
6     1.652     0.076    -0.022
6     1.255    -1.261     0.016
6    -0.097    -1.597     0.044
6    -1.096    -0.635     0.015
6    -0.688     0.702     0.019
6     0.653     1.047     0.002
8    -1.672     1.643     0.015
6    -2.554    -1.004    -0.066
Cc1ccc(c(c1)C)[O-]
6     3.155    -0.319    -0.021
6     1.669    -0.045     0.008
6     1.186     1.243     0.016
6    -0.180     1.511     0.004
6    -1.098     0.471    -0.005
6    -0.645    -0.862     0.003
6     0.737    -1.068     0.004
6    -1.609    -2.016     0.005
8    -2.413     0.815    -0.011
Cc1ccc(c(c1)C)O
6    -3.146    -0.390     0.014
6    -1.675    -0.082     0.012
6    -1.215     1.243    -0.016
6     0.143     1.571    -0.037
6     1.067     0.518     0.016
6     0.661    -0.820     0.014
6    -0.706    -1.073    -0.001
6     1.646    -1.924    -0.033
8     2.421     0.719     0.024
Cc1ccc(c(c1)C)Cl
6     3.612    -0.006    -0.011
6     2.115    -0.076     0.004
6     1.491    -1.315     0.003
6     0.113    -1.429     0.007
6    -0.649    -0.277    -0.002
6    -0.070     0.992     0.002
6     1.325     1.061     0.004
6    -0.911     2.238     0.002
17    -2.380    -0.403    -0.003
Cc1ccc(c(c1)C)C
6     3.069     0.391     0.008
6     1.585     0.089     0.000
6     1.167    -1.240    -0.009
6    -0.180    -1.550    -0.015
6    -1.151    -0.552     0.005
6    -0.736     0.787     0.006
6     0.635     1.112     0.005
6    -1.775     1.879    -0.016
6    -2.614    -0.917     0.015
Cc1ccc(c(c1)Br)O
6    -3.448    -1.828    -0.007
6    -2.415    -0.735    -0.002
6    -2.791     0.610     0.008
6    -1.861     1.641     0.012
6    -0.486     1.338    -0.007
6    -0.119    -0.007    -0.004
6    -1.056    -1.025     0.000
35     1.732    -0.455     0.002
8     0.489     2.278    -0.008
Cc1cc(O)cc(c1)O
6    -1.396    -2.659     0.020
6    -0.637    -1.345    -0.001
6     0.779    -1.255    -0.073
6     1.367     0.037    -0.002
8     2.705     0.231     0.025
6     0.589     1.181     0.010
6    -0.777     1.065     0.009
6    -1.382    -0.191     0.033
8    -1.611     2.146    -0.021
Cc1cc(C)cc(c1)[OH2+]
6     1.636    -2.450    -0.019
6     0.842    -1.176     0.010
6     1.482     0.073     0.010
6     0.720     1.244     0.010
6     1.394     2.584    -0.019
6    -0.669     1.169     0.011
6    -1.293    -0.059     0.003
6    -0.549    -1.227     0.011
8    -2.675    -0.119    -0.012
Cc1cc(C)cc(c1)O
6    -1.122    -2.724    -0.013
6    -0.584    -1.312     0.006
6    -1.465    -0.218     0.008
6    -0.961     1.087    -0.003
6    -1.883     2.287     0.001
6     0.417     1.289    -0.010
6     1.293     0.204     0.002
6     0.785    -1.092     0.010
8     2.642     0.359    -0.002
Cc1cc(C)cc(c1)N
6    -1.525    -2.500     0.007
6    -0.764    -1.199    -0.004
6    -1.456     0.024    -0.030
6    -0.722     1.223     0.002
6    -1.433     2.553    -0.010
6     0.674     1.189     0.039
6     1.364    -0.023     0.028
6     0.629    -1.209     0.011
7     2.772    -0.050    -0.037
Cc1cc(C)cc(c1)I
6    -3.273     2.517    -0.009
6    -2.529     1.203     0.012
6    -3.201    -0.006    -0.012
6    -2.507    -1.219     0.001
6    -3.214    -2.554    -0.004
6    -1.107    -1.191     0.010
6    -0.449     0.011     0.005
6    -1.128     1.211     0.010
53     1.647     0.003    -0.001
Cc1cc(C)cc(c1)Cl
6     1.995    -2.550     0.008
6     1.271    -1.224     0.007
6     1.968    -0.005     0.001
6     1.276     1.225    -0.012
6     1.986     2.557     0.027
6    -0.117     1.213    -0.031
6    -0.790     0.002    -0.027
6    -0.118    -1.214    -0.009
17    -2.531    -0.001     0.012
Cc1cc(C)cc(c1)C
6     2.260     1.820     0.035
6     1.049     0.942    -0.038
6     1.287    -0.458    -0.028
6     0.274    -1.354    -0.028
6     0.547    -2.864     0.039
6    -1.038    -0.897    -0.005
6    -1.322     0.513     0.005
6    -0.256     1.416     0.015
6    -2.801     0.881     0.005
Cc1cc(C)cc(c1)Br
6    -2.755    -2.516     0.004
6    -1.993    -1.202    -0.003
6    -2.640     0.012    -0.040
6    -1.972     1.226    -0.003
6    -2.682     2.536     0.006
6    -0.584     1.189     0.022
6     0.069     0.001     0.021
6    -0.604    -1.194     0.027
35     1.978    -0.008    -0.005
Cc1cc(C)c[n+](c1)C
6     2.387    -1.658     0.002
6     1.124    -0.836     0.007
6    -0.146    -1.417    -0.041
6    -1.281    -0.591    -0.003
6    -2.681    -1.143     0.004
6    -1.098     0.778     0.027
7     0.138     1.315     0.017
6     1.232     0.545     0.022
6     0.302     2.789    -0.037
Cc1cc(C)[nH]c(=O)n1
6     1.091    -2.665    -0.007
6     0.486    -1.290     0.003
6    -0.909    -1.151     0.011
6    -1.441     0.099    -0.001
6    -2.914     0.338    -0.007
7    -0.587     1.159     0.002
6     0.815     0.992     0.003
8     1.520     1.989    -0.002
7     1.313    -0.278    -0.002
Cc1cc(C)[nH]c(=N)n1
6     2.564     1.325     0.019
6     1.216     0.667    -0.009
6     0.046     1.441    -0.003
6    -1.166     0.809    -0.010
6    -2.487     1.494     0.020
7    -1.155    -0.546    -0.018
6    -0.001    -1.288    -0.001
7    -0.190    -2.603     0.020
7     1.198    -0.666    -0.015
Cc1cc(C)[nH+]c(=O)[nH]1
6    -1.226    -2.613     0.000
6    -0.701    -1.238    -0.000
6    -1.466    -0.116     0.000
6    -0.885     1.113    -0.000
6    -1.710     2.321     0.000
7     0.476     1.223     0.000
6     1.310     0.111    -0.000
8     2.534     0.210     0.000
7     0.641    -1.100     0.000
Cc1cc(Br)cc(c1)Br
6    -0.061    -3.845     0.001
6    -0.018    -2.354    -0.008
6     1.197    -1.657     0.018
6     1.185    -0.251     0.015
35     2.817     0.707    -0.003
6     0.006     0.472     0.009
6    -1.164    -0.247    -0.011
6    -1.197    -1.616    -0.013
35    -2.810     0.721     0.001
Cc1c[nH]c(=O)[nH]c1=O
6     2.661     1.024     0.046
6     1.203     0.648    -0.001
6     0.233     1.572    -0.010
7    -1.118     1.253    -0.041
6    -1.538    -0.059     0.004
8    -2.720    -0.368     0.040
7    -0.534    -0.989    -0.016
6     0.834    -0.744    -0.013
8     1.619    -1.695    -0.010
Cc1c(N)cccc1Cl
6    -0.036     2.155     0.011
6     0.306     0.688     0.031
6     1.648     0.283     0.032
7     2.676     1.242    -0.038
6     1.984    -1.081    -0.006
6     0.962    -2.027     0.000
6    -0.381    -1.675    -0.003
6    -0.664    -0.314     0.010
17    -2.351     0.177    -0.011
Cc1[nH]c(c(c1C)C)C
6     2.497    -1.205    -0.031
6     1.140    -0.599     0.008
7     0.000    -1.384     0.016
6    -1.134    -0.602     0.011
6    -0.715     0.699     0.015
6     0.714     0.702     0.020
6     1.584     1.921    -0.002
6    -1.598     1.911    -0.022
6    -2.488    -1.214    -0.018
Cc1[cH-]c(c(c1C)C)C
6    -2.614    -1.049    -0.008
6    -1.149    -0.704     0.027
6     0.021    -1.555     0.013
6     1.169    -0.671    -0.011
6     0.707     0.647    -0.010
6    -0.712     0.623     0.007
6    -1.599     1.847    -0.027
6     1.547     1.900     0.029
6     2.630    -1.039    -0.021
C[c-]1cc(c(c1C)C)C
6     2.624     1.075     0.008
6     1.165     0.678     0.015
6     0.008     1.534    -0.004
6    -1.158     0.683    -0.002
6    -0.711    -0.642     0.013
6     0.711    -0.646     0.011
6     1.540    -1.902    -0.041
6    -1.573    -1.873     0.025
6    -2.605     1.092    -0.024
C[N@@H+]1[C@H]2CCC[C@@H]1CC2
6     2.330    -0.033    -0.739
7     0.832    -0.037    -0.778
6     0.180     1.178    -0.126
6    -1.284     1.229    -0.542
6    -1.998    -0.071    -0.078
6    -1.216    -1.284    -0.440
6     0.233    -1.161     0.008
6     0.410    -0.678     1.454
6     0.375     0.862     1.371
C[N+]1=CO[Si-](C1)(C)(C)F
6    -3.074    -1.099    -0.026
7    -1.841    -0.326     0.053
6    -1.738     0.989    -0.036
8    -0.614     1.535     0.011
14     0.962    -0.000    -0.004
6    -0.578    -1.061     0.232
6     1.637     0.917     1.474
6     1.335     0.653    -1.702
9     1.983    -1.304    -0.005
C[C@]12CO[C@H](OC1)OC2
6     2.597    -0.017     0.022
6     1.071    -0.011     0.001
6     0.482    -1.407    -0.214
8    -0.959    -1.289    -0.341
6    -1.397     0.007    -0.016
8    -0.922     0.969    -0.915
6     0.510     0.869    -1.120
8    -0.945     0.337     1.281
6     0.500     0.536     1.295
C[C@H]1COC[C@@H]([C@H]1O)C
6    -0.779    -1.835     1.005
6    -0.606    -1.174    -0.377
6    -1.777    -0.197    -0.658
8    -1.683     0.962     0.173
6    -0.473     1.717     0.040
6     0.770     0.822     0.343
6     0.701    -0.412    -0.490
8     1.758    -1.353    -0.165
6     2.064     1.601     0.125
C[C@H]1CCCC(C1)(C)C
6     1.961     1.334     0.619
6     1.419     0.573    -0.607
6     1.631    -0.945    -0.427
6     0.663    -1.624     0.525
6    -0.758    -1.343     0.082
6    -1.111     0.141    -0.011
6    -0.068     0.847    -0.891
6    -1.243     0.737     1.399
6    -2.495     0.280    -0.690
C[C@H]1CC(=O)NC(=S)N1
6    -1.264    -1.900     1.154
6    -0.962    -1.555    -0.302
6    -1.798    -0.390    -0.797
6    -1.395     0.866    -0.096
8    -2.140     1.777     0.185
7    -0.035     0.947     0.246
6     0.939    -0.021    -0.088
16     2.561     0.347     0.073
7     0.457    -1.198    -0.513
C[C@H]1C=CN2[C@H]1CC2=O
6     1.781     1.277     1.059
6     1.704     0.400    -0.196
6     1.714    -1.083     0.147
6     0.473    -1.635     0.084
7    -0.402    -0.648    -0.448
6     0.340     0.496    -0.945
6    -0.830     1.402    -0.504
6    -1.441     0.118     0.006
8    -2.456    -0.164     0.655
C[C@H]1C=C(C(=C1C)C)C
6     2.206    -1.248     0.647
6     1.152    -0.800    -0.348
6    -0.177    -1.518    -0.297
6    -1.156    -0.618    -0.063
6    -0.562     0.729     0.023
6     0.757     0.633    -0.164
6     1.777     1.725    -0.190
6    -1.379     1.959     0.281
6    -2.618    -0.862     0.111
C[C@@H]1[C@@H]2[C@H]1CC(C2)(C)C
6     3.273     0.011    -0.096
6     1.821    -0.002    -0.464
6     0.854     0.752     0.415
6     0.846    -0.769     0.391
6    -0.445    -1.187    -0.245
6    -1.393    -0.004    -0.096
6    -0.456     1.207    -0.169
6    -1.944    -0.044     1.348
6    -2.555     0.037    -1.085
C[C@@H]1C[C@H](C)C[C@@H](C1)C
6    -1.697    -2.251     0.430
6    -0.914    -1.209    -0.399
6     0.571    -1.336    -0.031
6     1.504    -0.187    -0.400
6     2.798    -0.344     0.430
6     0.871     1.162    -0.031
6    -0.591     1.396    -0.400
6    -1.442     0.173    -0.031
6    -1.101     2.595     0.430
C[C@@H]1COC[C@@H](C1=O)C
6    -2.562     0.719    -0.003
6    -1.279    -0.014    -0.380
6    -1.097    -1.353     0.368
8     0.099    -1.991    -0.077
6     1.283    -1.273     0.234
6     1.267     0.137    -0.395
6    -0.051     0.826    -0.136
8    -0.117     1.974     0.264
6     2.461     0.980     0.063
C[C@@H]1CNC[C@@H](C1=O)C
6    -2.339    -1.045     0.286
6    -0.939    -0.798    -0.271
6     0.109    -1.666     0.455
7     1.486    -1.320     0.017
6     1.715    -0.127    -0.833
6     0.885     1.030    -0.282
6    -0.581     0.675    -0.245
8    -1.430     1.531    -0.197
6     1.321     1.430     1.132
C[C@@H]1CCCC(C1)(C)C
6     2.648    -1.181     0.150
6     1.462    -0.374    -0.408
6     1.505     1.066     0.171
6     0.251     1.875    -0.072
6    -0.971     1.168     0.510
6    -1.154    -0.262     0.017
6     0.172    -1.034     0.126
6    -2.178    -0.967     0.921
6    -1.736    -0.289    -1.416
C[C@@H]1CCC(N1[O-])(C)C
6     2.560     0.184    -0.406
6     1.380    -0.274     0.455
6     0.832    -1.658     0.051
6    -0.666    -1.583     0.360
6    -1.081    -0.161    -0.057
7     0.195     0.579     0.178
8     0.293     1.864     0.099
6    -2.197     0.423     0.806
6    -1.446    -0.089    -1.549
CN1[N-]C=NN(C1=O)C
6    -2.447    -0.702    -0.042
7    -1.150    -0.043    -0.015
7    -1.182     1.321     0.023
6     0.006     1.904     0.021
7     1.189     1.317    -0.010
7     1.152    -0.040    -0.009
6    -0.005    -0.789     0.010
8    -0.007    -2.006     0.038
6     2.444    -0.721    -0.026
CN1[C@@H]2CCC[C@H]1CC2
6    -2.227    -0.409    -0.011
7    -1.066     0.459     0.012
6    -0.163     0.328    -1.114
6     0.421    -1.083    -1.238
6     1.174    -1.444     0.016
6     0.463    -1.035     1.269
6    -0.178     0.361     1.146
6     0.877     1.407     0.708
6     0.875     1.341    -0.791
CN1NCN[N+](=C1[S-])C
6    -0.307     2.499     0.104
7     0.276     1.171    -0.134
7     1.713     1.201    -0.175
6     2.241    -0.015     0.452
7     1.689    -1.243    -0.135
7     0.248    -1.172    -0.152
6    -0.424     0.004    -0.085
16    -2.143     0.017     0.049
6    -0.367    -2.483     0.093
CN1NCNN(C1=O)C
6     2.447     0.741     0.089
7     1.165     0.089    -0.085
7     1.227    -1.329    -0.203
6     0.039    -1.905     0.401
7    -1.219    -1.373    -0.082
7    -1.162     0.055    -0.181
6    -0.011     0.771    -0.053
8    -0.036     2.001     0.098
6    -2.441     0.710     0.076
CN1NC(=O)OC[C@@H]1C
6    -0.882     1.406    -1.181
7    -0.798     0.976     0.227
7     0.563     0.963     0.655
6     1.416    -0.038     0.125
8     2.604     0.080     0.029
8     0.828    -1.150    -0.335
6    -0.616    -1.425    -0.303
6    -1.357    -0.357     0.501
6    -2.859    -0.420     0.236
CN1CN(C)CN(C1)C
6    -2.436    -1.252    -0.043
7    -1.237    -0.446    -0.279
6    -0.071    -1.292    -0.038
7     1.166    -0.565    -0.270
6     2.316    -1.437    -0.027
6     1.206     0.595     0.624
7     0.074     1.476     0.390
6    -1.183     0.745     0.601
6     0.166     2.098    -0.932
CN1CCC(=N)[C@@H](C1)C
6    -2.903     0.476     0.320
7    -1.609     0.106    -0.266
6    -1.201    -1.217     0.235
6     0.130    -1.617    -0.398
6     1.173    -0.602    -0.077
7     2.319    -0.818     0.422
6     0.794     0.805    -0.419
6    -0.620     1.141     0.097
6     1.800     1.844     0.058
CN1CC(=O)N(C1=O)C
6     2.496    -1.156    -0.021
7     1.105    -0.729     0.031
6    -0.058    -1.605     0.011
6    -1.205    -0.576     0.002
8    -2.381    -0.828    -0.009
7    -0.633     0.656    -0.028
6     0.759     0.575     0.002
8     1.507     1.535    -0.004
6    -1.378     1.904     0.020
CN1C(=O)C[NH2+]C1(C)C
6     0.344    -2.099    -0.028
7     0.191    -0.643     0.006
6     1.214     0.195    -0.001
8     2.408    -0.118     0.021
6     0.695     1.621    -0.075
7    -0.684     1.405     0.452
6    -1.112     0.026    -0.010
6    -2.096    -0.560     0.976
6    -1.678     0.086    -1.425
CC1OCC(CO1)(C)C
6     2.827    -0.006     0.332
6     1.515    -0.006    -0.423
8     0.816    -1.174    -0.026
6    -0.549    -1.204    -0.471
6    -1.323     0.002     0.048
6    -0.548     1.227    -0.438
8     0.828     1.175    -0.027
6    -2.725     0.002    -0.555
6    -1.386    -0.017     1.578
CC1COC(OC1)(C)C
6     3.079     0.015    -0.160
6     1.645    -0.017     0.358
6     0.851     1.237    -0.116
8    -0.485     1.168     0.358
6    -1.188    -0.013    -0.040
8    -0.485    -1.159     0.345
6     0.869    -1.240    -0.124
6    -1.467     0.014    -1.570
6    -2.497    -0.007     0.715
CC1=NC(=C)C(=O)N1C
6    -2.553    -0.953    -0.000
6    -1.102    -0.640     0.003
7    -0.154    -1.530    -0.009
6     1.050    -0.808     0.002
6     2.315    -1.281     0.007
6     0.728     0.643    -0.004
8     1.455     1.625    -0.004
7    -0.646     0.669     0.005
6    -1.444     1.878     0.001
CC1=CCCC(C1)(C)C
6    -2.635     1.196     0.001
6    -1.435     0.292     0.038
6    -1.456    -1.034    -0.067
6    -0.204    -1.863     0.034
6     0.987    -1.093     0.633
6     1.143     0.276    -0.008
6    -0.135     1.050     0.221
6     1.417     0.152    -1.506
6     2.317     1.025     0.655
CC1=CC(CCC1)(C)C
6     2.703    -1.125     0.012
6     1.369    -0.416     0.044
6     0.176    -1.033     0.137
6    -1.152    -0.272    -0.010
6    -0.919     1.139    -0.550
6     0.241     1.840     0.131
6     1.512     1.069    -0.145
6    -2.093    -1.000    -0.987
6    -1.837    -0.202     1.367
CC1=CC(=C)C(=O)C=C1
6     3.153     0.279    -0.034
6     1.664     0.038    -0.002
6     0.759     1.067    -0.012
6    -0.632     0.842    -0.007
6    -1.492     1.977     0.042
6    -1.147    -0.478    -0.006
8    -2.433    -0.712    -0.040
6    -0.201    -1.519     0.029
6     1.137    -1.257     0.042
CC1=C(C)C(=C(C1)C)C
6    -2.594    -1.103    -0.065
6    -1.167    -0.649     0.008
6    -0.735     0.630     0.010
6    -1.581     1.868    -0.000
6     0.727     0.637     0.009
6     1.182    -0.634     0.011
6     0.012    -1.567     0.092
6     2.616    -1.077    -0.066
6     1.540     1.896     0.001
CC1(C)[NH+]=CC(C1)(C)C
6     1.868     1.354     0.353
6     1.219    -0.001     0.142
6     2.325    -1.082     0.405
7     0.629    -0.142    -1.234
6    -0.710    -0.231    -1.282
6    -1.264    -0.060     0.104
6    -0.022    -0.305     0.991
6    -2.436    -0.947     0.533
6    -1.713     1.438     0.192
CC1(C)[C@H]2CC=C[C@@H]1C2
6    -2.380    -0.258     0.039
6    -0.938     0.261     0.021
6    -0.947     1.774     0.036
6    -0.094    -0.465    -1.075
6     1.206     0.233    -1.269
6     1.867     0.501     0.081
6     1.254     0.128     1.183
6    -0.050    -0.536     1.051
6     0.083    -1.637    -0.066
CC1(C)[C@@H]2CC[C@H]1CC2
6     1.818     1.238     0.038
6     0.894     0.019     0.010
6     1.793    -1.222    -0.006
6    -0.159     0.030    -1.120
6    -1.013     1.251    -0.768
6    -1.122     1.166     0.771
6    -0.191    -0.003     1.138
6    -1.012    -1.261     0.748
6    -1.008    -1.216    -0.811
CC1(C)[C@@H]2CCC[C@H]1C2
6    -2.402     0.240    -0.030
6    -0.951    -0.256    -0.046
6    -0.971    -1.762    -0.230
6    -0.081     0.670    -0.959
6     1.296     0.113    -1.303
6     1.942    -0.582    -0.080
6     1.200    -0.361     1.277
6    -0.116     0.343     1.111
6     0.084     1.594     0.259
CC1(C)O[BH2-]OC1(C)C
6     1.272     0.502     1.462
6     0.771     0.341     0.030
6     1.435     1.366    -0.876
8     1.117    -0.967    -0.423
5     0.019    -1.894    -0.029
8    -1.071    -1.003     0.438
6    -0.779     0.317    -0.031
6    -1.474     1.318     0.879
6    -1.303     0.485    -1.457
CC1(C)OCC(N1)(C)C
6     2.029     0.867    -0.715
6     1.195    -0.194    -0.080
6     2.000    -1.435     0.192
8     0.628     0.933     0.790
6    -0.592     0.496     1.125
6    -1.257    -0.097    -0.092
7    -0.038    -0.480    -0.846
6    -2.063     0.959    -0.794
6    -2.106    -1.278     0.297
CC1(C)OBOC1(C)C
6     1.386    -0.710    -1.335
6     0.781    -0.353    -0.000
6     1.378    -1.197     1.087
8     1.122     1.051     0.241
5     0.010     1.794     0.002
8    -1.086     1.063    -0.289
6    -0.772    -0.335    -0.002
6    -1.410    -0.623     1.354
6    -1.421    -1.213    -1.042
CC1(C)NCNC1(C)C
6     1.447    -0.110    -1.417
6     0.843    -0.079    -0.008
6     1.750    -0.869     0.930
7     0.659     1.301     0.532
6    -0.628     1.835    -0.006
7    -1.246     0.657    -0.663
6    -0.640    -0.538     0.015
6    -0.924    -1.785    -0.804
6    -1.164    -0.739     1.442
CC1(C)NCC(C1)(C)C
6    -2.253    -1.035    -0.573
6    -1.225     0.003    -0.118
6    -1.911     1.370    -0.187
7    -0.643    -0.237     1.233
6     0.748    -0.727     1.157
6     1.260     0.004    -0.108
6     0.023    -0.073    -1.017
6     2.449    -0.719    -0.751
6     1.660     1.453     0.159
CC1(C)CO[C@@H]2[C@H]1OO2
6     1.896    -1.289    -0.669
6     1.181    -0.132     0.028
6     2.115     0.620     0.966
6     0.588     0.806    -1.021
8    -0.491     1.509    -0.370
6    -1.076     0.665     0.562
6    -0.086    -0.511     0.781
8    -0.962    -1.354    -0.064
8    -2.013    -0.275    -0.053
CC1(C)COP(=[Se])OC1
6    -2.541     0.050    -1.692
6    -2.690     0.008    -0.168
6    -4.163     0.002     0.221
6    -2.038    -1.246     0.401
8    -0.591    -1.266     0.124
15     0.263    -0.021     0.554
34     2.182     0.006    -0.156
8    -0.584     1.247     0.163
6    -2.024     1.226     0.457
CC1(C)COP(=S)OC1
6    -1.938    -0.157    -1.738
6    -2.005    -0.029    -0.127
6    -3.460    -0.010     0.396
6    -1.261    -1.140     0.512
8     0.176    -1.180     0.149
15     0.970     0.053     0.468
16     2.725    -0.009    -0.315
8     0.032     1.195     0.015
6    -1.390     1.203     0.373
CC1(C)COP(=O)OC1
6     3.052     0.016     0.532
6     1.646     0.002    -0.064
6     1.716    -0.048    -1.595
6     0.915    -1.223     0.465
8    -0.475    -1.254     0.022
15    -1.361     0.009     0.311
8    -2.607    -0.013    -0.434
8    -0.478     1.260    -0.007
6     0.923     1.240     0.417
CC1(C)CN[C@@H]2[C@H]1OO2
6    -1.812     1.299    -0.672
6    -1.171     0.129     0.071
6    -2.242    -0.551     0.937
6    -0.702    -0.870    -0.991
7     0.495    -1.506    -0.442
6     1.156    -0.700     0.572
6     0.136     0.473     0.817
8     0.972     1.245    -0.143
8     2.076     0.239    -0.022
CC1(C)CNP(=O)NC1
6    -3.097     0.014    -0.470
6    -1.668    -0.000     0.076
6    -1.694    -0.069     1.601
6    -0.962     1.260    -0.407
7     0.468     1.280    -0.056
15     1.439     0.008    -0.303
8     2.681    -0.019     0.482
7     0.464    -1.262    -0.082
6    -0.949    -1.222    -0.500
CC#Cc1ccccc1
6     4.106     0.096     0.109
6     2.650    -0.063    -0.045
6     1.455    -0.098    -0.070
6     0.024    -0.059    -0.056
6    -0.621     1.167    -0.032
6    -1.994     1.232     0.025
6    -2.750     0.081     0.049
6    -2.123    -1.136     0.034
6    -0.747    -1.221    -0.015
CC#CN1CCOC1=O
6     3.929    -0.079    -0.088
6     2.463    -0.115    -0.001
6     1.280    -0.195     0.059
7    -0.064    -0.346     0.095
6    -0.768    -1.627     0.038
6    -2.191    -1.163    -0.071
8    -2.178     0.267    -0.062
6    -0.913     0.720     0.018
8    -0.619     1.882     0.013
C=C1[C@@H]2CC[C@H](C1=C)C2
6    -1.852     1.525    -0.207
6    -0.784     0.750    -0.000
6     0.633     1.128     0.378
6     1.543     0.778    -0.820
6     1.522    -0.771    -0.843
6     0.618    -1.140     0.357
6    -0.791    -0.742    -0.007
6    -1.866    -1.506    -0.205
6     0.977    -0.022     1.348
C=C1C[NH2+]CC(=C)C1=O
6     2.406    -0.818    -0.158
6     1.283    -0.073    -0.101
6     1.234     1.433    -0.187
7     0.019     1.968     0.451
6    -1.197     1.456    -0.190
6    -1.273    -0.049    -0.135
6    -2.419    -0.751    -0.143
6    -0.003    -0.808     0.033
8    -0.040    -2.015     0.267
C=C1C[C@H]2N[C@@H]1CCC2
6     2.544    -0.315     0.489
6     1.369     0.025     0.130
6     0.532     1.199     0.777
6    -0.800     1.201    -0.040
7    -0.400     0.621    -1.352
6     0.465    -0.543    -0.950
6    -0.535    -1.548    -0.308
6    -1.293    -1.041     0.886
6    -1.816     0.298     0.593
C=C1C[C@@]2(N[C@H]1CC2)C
6     2.619     0.743    -0.153
6     1.360     0.378    -0.039
6     0.178     1.187    -0.545
6    -1.030     0.351    -0.061
7    -0.525    -0.260     1.226
6     0.762    -0.838     0.652
6     0.151    -1.713    -0.463
6    -1.108    -0.927    -0.900
6    -2.319     1.121     0.079
C=C1CNCC(=C)C1=O
6    -2.401    -0.746    -0.126
6    -1.271    -0.063     0.073
6    -1.200     1.427     0.264
7    -0.005     1.956    -0.412
6     1.183     1.428     0.283
6     1.275    -0.050     0.080
6     2.407    -0.727    -0.138
6     0.005    -0.822     0.050
8     0.006    -2.048    -0.005
C=C1CCCC(=C)C1=O
6    -2.331    -0.868     0.373
6    -1.280    -0.072     0.104
6    -1.330     1.434     0.052
6    -0.050     2.024    -0.527
6     1.166     1.517     0.243
6     1.279     0.024     0.138
6     2.409    -0.695     0.263
6     0.027    -0.768    -0.104
8     0.082    -1.949    -0.406
C1[NH2+]Cc2c(C1)scc2
6     2.339    -0.932     0.331
7     2.506     0.363    -0.405
6     1.546     1.397     0.115
6     0.161     0.835     0.088
6    -0.073    -0.490     0.033
6     0.990    -1.549    -0.005
16    -1.768    -0.813    -0.061
6    -2.138     0.862    -0.009
6    -1.028     1.625     0.080
C1[C@H]2SCC=CN2C1=O
6    -1.312     1.457    -0.473
6     0.037     0.753    -0.794
16     1.379     1.050     0.387
6     2.217    -0.511     0.015
6     1.359    -1.751     0.023
6     0.029    -1.724    -0.172
7    -0.609    -0.513    -0.472
6    -1.747     0.079     0.040
8    -2.668    -0.381     0.659
C1[C@@H]2C[C@@H]3C[C@H]1C[C@@H]3C2
6     0.013    -0.053    -1.609
6    -1.258    -0.019    -0.743
6    -1.237     1.179     0.202
6     0.004     0.833     1.027
6     1.242     1.172     0.219
6     1.274    -0.031    -0.731
6     1.224    -1.168     0.289
6    -0.016    -0.763     1.071
6    -1.245    -1.151     0.276
C1Oc2c(O1)cccc2
6    -2.274     0.006     0.077
8    -1.447    -1.152    -0.020
6    -0.157    -0.690     0.002
6    -0.146     0.690    -0.000
8    -1.432     1.162    -0.052
6     1.010     1.416     0.013
6     2.217     0.689     0.021
6     2.189    -0.701    -0.007
6     0.995    -1.425    -0.009
C1OCc2c(N1)[nH]nc2
6    -1.961     0.689    -0.376
8    -2.089    -0.536     0.306
6    -1.071    -1.455    -0.088
6     0.245    -0.740    -0.076
6     0.285     0.611     0.015
7    -0.823     1.472     0.063
7     1.585     0.993     0.076
7     2.402    -0.102     0.029
6     1.596    -1.147    -0.079
C1Nc2c(N1)cccc2
6     2.396    -0.012    -0.186
7     1.514    -1.127     0.075
6     0.192    -0.698     0.021
6     0.194     0.704     0.018
7     1.531     1.131     0.099
6    -0.983     1.414    -0.007
6    -2.183     0.691    -0.034
6    -2.184    -0.690    -0.029
6    -0.983    -1.413     0.013
C1NCc2c(C1)scc2
6    -2.265    -0.924     0.408
7    -2.540     0.318    -0.349
6    -1.581     1.352     0.082
6    -0.178     0.839     0.026
6     0.084    -0.480    -0.047
6    -0.966    -1.543    -0.065
16     1.785    -0.802    -0.043
6     2.111     0.892     0.049
6     0.994     1.635     0.070
C1NCc2c(C1)[nH]nc2
6     2.136     0.737    -0.361
7     2.171    -0.590     0.281
6     1.055    -1.492    -0.085
6    -0.222    -0.722    -0.029
6    -0.258     0.645     0.038
6     0.926     1.527     0.125
7    -1.551     1.012     0.038
7    -2.389    -0.054    -0.012
6    -1.572    -1.123    -0.046
C1NCC[NH2+]CC[NH2+]C1
6    -0.824     1.896    -0.006
7     0.461     1.454    -0.564
6     1.444     1.088     0.478
6     2.171    -0.212     0.141
7     1.203    -1.179    -0.476
6     0.182    -1.712     0.491
6    -1.233    -1.713    -0.023
7    -1.764    -0.366    -0.400
6    -1.622     0.759     0.598
C1Cc2c(N1)nccc2
6     2.474    -0.025     0.013
6     1.644     1.263    -0.013
6     0.221     0.782    -0.003
6     0.179    -0.615     0.000
7     1.492    -1.135    -0.000
7    -0.919    -1.362    -0.005
6    -2.075    -0.663    -0.003
6    -2.145     0.711     0.010
6    -0.967     1.460     0.001
C1Cc2c(C1)cccc2
6     2.492    -0.009    -0.338
6     1.670     1.269     0.162
6     0.251     0.706     0.070
6     0.231    -0.707     0.092
6     1.664    -1.265     0.139
6    -0.978    -1.422     0.018
6    -2.179    -0.697    -0.075
6    -2.186     0.711    -0.072
6    -0.964     1.414     0.004
C1C[NH2+][C@H]2[C@@H](C1)CNC2
6    -1.956    -1.014    -0.252
6    -2.052     0.472    -0.482
7    -1.226     1.209     0.516
6     0.198     0.780     0.615
6     0.374    -0.725     0.690
6    -0.506    -1.469    -0.314
6     1.866    -0.860     0.423
7     2.120     0.191    -0.592
6     1.032     1.183    -0.591
C1C[C@H]2C[C@@H]1[C@H]1[C@@H]2C=C1
6     1.824     0.769    -0.462
6     1.822    -0.781    -0.455
6     0.554    -1.128     0.353
6     0.514     0.036     1.364
6     0.548     1.142     0.310
6    -0.635     0.769    -0.604
6    -0.623    -0.808    -0.575
6    -1.993    -0.682     0.038
6    -2.011     0.683     0.031
C1C[C@@H]2[C@@H](C1)CC=CC2
6    -2.570     0.008     0.057
6    -1.628    -1.236    -0.079
6    -0.244    -0.682     0.304
6    -0.250     0.686    -0.345
6    -1.607     1.249     0.057
6     0.970     1.512     0.042
6     2.210     0.650     0.073
6     2.184    -0.671    -0.002
6     0.936    -1.516    -0.107
C1C[C@@H]2CNC[C@H](C1)C2
6     1.561    -0.069    -1.012
6     1.278    -1.315    -0.205
6    -0.012    -1.242     0.620
6    -1.333    -1.252    -0.212
7    -1.619     0.080    -0.789
6    -1.155     1.381    -0.226
6     0.129     1.220     0.623
6     1.429     1.185    -0.175
6    -0.009    -0.001     1.506
C1C[C@@H]2CCC[C@H](C1)[BH2-]2
6    -1.989    -0.010    -0.440
6    -1.171     1.277    -0.448
6     0.004     1.291     0.578
6     1.362     1.281    -0.150
6     1.590    -0.002    -0.954
6     1.372    -1.261    -0.131
6     0.005    -1.296     0.584
6    -1.145    -1.281    -0.468
5    -0.028     0.002     1.588
C1C[C@@H]2CCC[C@H](C1)P2
6    -2.012    -0.380    -0.080
6    -1.318    -0.030    -1.406
6     0.215     0.102    -1.376
6     0.983    -1.207    -1.083
6     0.703    -1.838     0.288
6     0.780    -0.874     1.481
6     0.022     0.466     1.316
6    -1.504     0.335     1.180
15     0.826     1.328    -0.124
C1C[C@@H]2CCC[C@H](C1)C2
6    -1.542     0.022    -1.027
6    -1.235     1.296    -0.221
6     0.056     1.254     0.598
6     1.358     1.198    -0.200
6     1.535    -0.093    -1.024
6     1.231    -1.322    -0.175
6    -0.050    -1.202     0.685
6    -1.347    -1.223    -0.154
6    -0.005     0.071     1.518
C1C[C@@H]2CCC[C@H](C1)B2
6    -1.600    -0.011    -0.930
6    -1.416     1.253    -0.100
6    -0.009     1.291     0.570
6     1.147     1.284    -0.469
6     2.036     0.046    -0.344
6     1.206    -1.257    -0.451
6     0.034    -1.303     0.561
6    -1.365    -1.291    -0.137
5    -0.035    -0.013     1.444
C1C[C@@H]2C3([C@H]1C=C2)CC3
6     1.142    -1.228    -0.786
6     1.086    -1.255     0.777
6     0.250     0.031     1.122
6    -0.763    -0.020    -0.003
6     0.262     0.048    -1.117
6     1.067     1.240    -0.645
6     1.055     1.234     0.673
6    -2.049     0.730    -0.013
6    -2.050    -0.781    -0.008
C1CSc2c(S1)csc2
6    -2.489     0.622     0.362
6    -2.437    -0.649    -0.460
16    -1.126    -1.770     0.083
6     0.275    -0.707     0.006
6     0.274     0.730     0.024
16    -1.141     1.765    -0.041
6     1.554     1.246     0.012
16     2.747    -0.007    -0.011
6     1.541    -1.213    -0.029
C1CSc2c(S1)[se+]c[se]2
6     3.273     0.641     0.394
6     3.258    -0.636    -0.434
16     1.900    -1.755    -0.018
6     0.451    -0.637    -0.037
6     0.541     0.638    -0.011
16     1.876     1.782     0.038
34    -1.180     1.588    -0.029
6    -2.210    -0.001    -0.085
34    -1.161    -1.600     0.048
C1COc2c(O1)csc2
6     2.412     0.661    -0.149
6     2.419    -0.635     0.156
8     1.278    -1.452    -0.034
6     0.124    -0.714    -0.011
6     0.125     0.694     0.009
8     1.262     1.442     0.030
6    -1.130     1.262     0.019
16    -2.327    -0.003     0.003
6    -1.122    -1.248    -0.028
C1CO[C@H]2[C@@H](C1)C=CC2
6     1.937     0.530    -0.575
6     1.825    -0.912    -0.199
8     0.453    -1.328    -0.173
6    -0.369    -0.637     0.743
6    -0.213     0.882     0.657
6     1.222     1.362     0.464
6    -1.176     1.219    -0.436
6    -2.027     0.250    -0.666
6    -1.802    -0.925     0.242
C1COC2(C1)CCCO2
6     2.267     0.073    -0.664
6     1.986     0.491     0.810
8     0.667    -0.008     1.108
6    -0.004    -0.317    -0.080
6     1.078    -0.813    -0.997
6    -1.190    -1.225     0.255
6    -2.398    -0.345     0.142
6    -1.864     1.016    -0.069
8    -0.573     0.850    -0.655
C1CNc2n1c(=S)sn2
6    -1.043     1.804    -0.051
6    -2.513     1.407     0.146
7    -2.541    -0.046    -0.081
6    -1.286    -0.539    -0.017
7    -0.385     0.504    -0.041
6     0.913     0.135    -0.011
16     2.241     1.127     0.003
16     0.868    -1.612     0.019
7    -0.823    -1.755     0.015
C1CN2C(=[NH+]CCC2)C1
6    -2.433     0.009    -0.323
6    -1.609    -1.192     0.097
7    -0.255    -0.669     0.096
6    -0.237     0.658     0.054
7     0.855     1.344     0.012
6     2.171     0.671    -0.053
6     2.074    -0.686    -0.146
6     0.931    -1.466     0.083
6    -1.598     1.219     0.162
C1CCn2c(N1)ccn2
6    -2.147     0.680     0.249
6    -2.111    -0.725    -0.372
6    -0.933    -1.540     0.155
7     0.214    -0.610     0.052
6     0.221     0.695    -0.013
7    -0.912     1.421    -0.014
6     1.610     1.178    -0.070
6     2.372     0.014    -0.036
7     1.544    -1.071     0.038
C1CCc2n(C1)cnc2
6     2.170    -0.711     0.373
6     2.239     0.653    -0.331
6     1.034     1.504     0.081
6    -0.242     0.737     0.031
7    -0.253    -0.635    -0.021
6     0.946    -1.490    -0.141
6    -1.548    -1.043    -0.046
7    -2.360    -0.004     0.000
6    -1.550     1.096     0.057
C1CCc2c(C1)scc2
6     2.398     0.935    -0.282
6     2.582    -0.386     0.395
6     1.590    -1.436    -0.091
6     0.184    -0.890    -0.084
6    -0.025     0.455    -0.030
6     1.022     1.528     0.006
16    -1.703     0.850     0.052
6    -2.160    -0.832     0.009
6    -1.045    -1.644    -0.064
C1CCc2c(C1)occ2
6     2.179     0.754    -0.309
6     2.215    -0.614     0.382
6     1.100    -1.541    -0.132
6    -0.208    -0.788    -0.051
6    -0.227     0.565     0.017
6     0.904     1.532     0.048
8    -1.527     1.033     0.061
6    -2.344    -0.078     0.012
6    -1.585    -1.205    -0.048
C1CCc2c(C1)coc2
6    -2.260     0.662     0.287
6    -2.210    -0.676    -0.394
6    -1.051    -1.515     0.135
6     0.216    -0.703     0.061
6     0.216     0.712    -0.018
6    -1.053     1.525    -0.018
6     1.527     1.106    -0.088
8     2.336    -0.004    -0.022
6     1.503    -1.106     0.064
C1CCc2c(C1)c[pH]c2
6     2.663     0.665    -0.297
6     2.619    -0.680     0.383
6     1.436    -1.496    -0.097
6     0.133    -0.732    -0.082
6     0.133     0.745    -0.019
6     1.432     1.503     0.082
6    -1.127     1.290     0.016
15    -2.398    -0.007     0.043
6    -1.107    -1.276    -0.098
C1CCc2c(C1)[se]nn2
6    -2.818     1.196     0.215
6    -3.105    -0.148    -0.481
6    -2.324    -1.297     0.183
6    -0.839    -0.903     0.086
6    -0.461     0.409     0.009
6    -1.354     1.658     0.102
34     1.398     0.443    -0.026
7     1.321    -1.416    -0.016
7     0.148    -1.867     0.063
C1CCc2c(C1)[nH]nc2
6    -2.194     0.664    -0.325
6    -2.048    -0.605     0.494
6    -1.100    -1.601    -0.166
6     0.172    -0.745    -0.095
6     0.181     0.657    -0.004
6    -1.036     1.546     0.017
7     1.521     1.077     0.076
7     2.305    -0.013     0.036
6     1.563    -1.157    -0.051
C1CCc2c(C1)[nH]cc2
6    -2.128    -0.734    -0.369
6    -2.233     0.641     0.280
6    -1.039     1.534    -0.075
6     0.253     0.738     0.001
6     0.279    -0.641     0.042
6    -0.928    -1.531     0.164
7     1.569    -1.057     0.017
6     2.392     0.049    -0.033
6     1.575     1.175    -0.030
C1CC[C@H]2[N@](C1)CCC2
6    -2.204    -0.652    -0.255
6    -2.135     0.773     0.165
6    -0.799     1.540    -0.128
6     0.243     0.697     0.304
7     0.176    -0.675    -0.244
6    -0.981    -1.428     0.185
6     1.458    -1.204     0.201
6     2.457    -0.136    -0.172
6     1.756     1.197    -0.015
C1CC[C@H]2[N@H+](C1)CCC2
6     2.218     0.661    -0.251
6     2.199    -0.716     0.274
6     0.985    -1.429    -0.157
6    -0.260    -0.683     0.273
7    -0.250     0.708    -0.224
6     0.973     1.443     0.173
6    -1.654     1.114     0.021
6    -2.570    -0.041     0.136
6    -1.599    -1.174    -0.207
C1CC[C@H]2[C@H](C1)[NH+]=CN2
6     2.242    -0.721     0.194
6     2.231     0.725    -0.240
6     0.993     1.480     0.238
6    -0.181     0.686    -0.239
6    -0.214    -0.702     0.309
6     0.968    -1.509    -0.219
7    -1.612    -1.093    -0.006
6    -2.312     0.017    -0.041
7    -1.584     1.112     0.004
C1CC[C@H]2[C@H](C1)NCN2
6     2.240    -0.720     0.265
6     2.250     0.715    -0.267
6     0.990     1.494     0.142
6    -0.217     0.695    -0.297
6    -0.221    -0.693     0.300
6     0.984    -1.496    -0.140
7    -1.540    -1.165    -0.139
6    -2.435     0.002    -0.000
7    -1.539     1.168     0.136
C1CC[C@@H]2[N@@](C1)CCC2
6    -2.192     0.731    -0.233
6    -2.231    -0.707     0.271
6    -0.983    -1.477    -0.153
6     0.261    -0.733     0.276
7     0.260     0.665    -0.301
6    -0.921     1.456     0.177
6     1.620     1.211     0.080
6     2.526    -0.031     0.114
6     1.616    -1.225    -0.181
C1CC[C@@H]2[C@H](C1)NCC2
6    -2.027     0.967    -0.172
6    -2.134    -0.532    -0.436
6    -1.238    -1.327     0.513
6     0.205    -0.824     0.574
6     0.336     0.702     0.628
6    -0.584     1.428    -0.353
7     1.762     0.886     0.290
6     2.292    -0.242    -0.483
6     1.095    -1.205    -0.609
C1CC[C@@H]2[C@@H](C1)[NH+]=CN2
6     2.231     0.728     0.207
6     2.220    -0.737    -0.177
6     0.961    -1.497     0.221
6    -0.192    -0.702    -0.283
6    -0.162     0.697     0.274
6     1.004     1.471    -0.259
7    -1.583     1.107     0.021
6    -2.343     0.018     0.006
7    -1.606    -1.088    -0.011
C1CC[C@@H]2[C@@H](C1)NCN2
6     2.247     0.726     0.243
6     2.247    -0.726    -0.242
6     0.987    -1.488     0.173
6    -0.213    -0.695    -0.299
6    -0.213     0.695     0.299
6     0.987     1.488    -0.174
7    -1.544     1.180    -0.091
6    -2.441    -0.000     0.000
7    -1.544    -1.181     0.091
C1CCC2(C1)OCCO2
6     2.077    -0.815    -0.512
6     2.390     0.300     0.495
6     1.056     0.999     0.765
6     0.012     0.237    -0.041
6     0.803    -0.338    -1.210
8    -1.099     1.053    -0.429
6    -2.316     0.343    -0.177
6    -1.844    -1.059     0.246
8    -0.536    -0.802     0.754
C1CCC2(C1)CCCN2
6     2.186    -0.740     0.532
6     2.288     0.174    -0.710
6     1.092     1.122    -0.604
6     0.032     0.244     0.073
6     0.822    -0.458     1.180
6    -0.604    -0.760    -0.889
6    -1.974    -1.042    -0.356
6    -2.447     0.323     0.130
7    -1.196     0.976     0.553
C1CCC2(C1)CCCC2
6    -2.330     0.086    -0.548
6    -2.035    -0.857     0.589
6    -0.652    -0.518     1.091
6     0.010     0.342    -0.001
6    -1.210     1.135    -0.502
6     0.635    -0.548    -1.074
6     2.023    -0.890    -0.575
6     2.340     0.101     0.559
6     1.220     1.149     0.461
C1CC=C2N(C1)CCN2
6     2.135     0.757     0.457
6     2.287    -0.768     0.122
6     0.944    -1.399    -0.241
6    -0.275    -0.682    -0.129
7    -0.260     0.649    -0.218
6     0.976     1.425    -0.359
6    -1.555     1.226     0.111
6    -2.448     0.001     0.173
7    -1.509    -1.130     0.104
C1C=Nn2c(S1)nnc2
6     2.043    -0.159    -0.619
6     1.646    -1.461     0.024
7     0.417    -1.768     0.278
7    -0.518    -0.772     0.031
6    -0.354     0.585     0.034
16     1.236     1.258     0.173
7    -1.501     1.189    -0.064
7    -2.482     0.191    -0.118
6    -1.872    -0.968    -0.051
C1=CSc2c(S1)nsc2
6    -2.262     0.785     0.605
6    -2.364    -0.564     0.599
16    -1.286    -1.645    -0.268
6     0.235    -0.787    -0.096
6     0.329     0.633    -0.101
16    -1.054     1.694    -0.280
7     1.540     1.165     0.018
16     2.630    -0.079     0.149
6     1.489    -1.345     0.038
C1=CCn2c(N1)nnn2
6    -2.151    -0.670     0.046
6    -2.204     0.684     0.103
6    -0.960     1.551    -0.102
7     0.203     0.655    -0.029
6     0.198    -0.673    -0.036
7    -0.971    -1.366    -0.058
7     1.437    -1.127     0.005
7     2.219    -0.002     0.048
7     1.500     1.075     0.025
C1=CCn2c(N1)ncn2
6    -2.118     0.664    -0.097
6    -2.148    -0.693    -0.103
6    -0.911    -1.538     0.156
7     0.243    -0.650     0.009
6     0.239     0.674     0.051
7    -0.932     1.355     0.080
7     1.472     1.163     0.012
6     2.223     0.011    -0.066
7     1.546    -1.113    -0.049
C1=CC=[B-]2[N+](=C1)C=CN2
6    -2.130    -0.731    -0.012
6    -2.193     0.685     0.012
6    -1.075     1.472     0.010
5     0.249     0.766    -0.008
7     0.223    -0.679     0.003
6    -0.951    -1.395    -0.008
6     1.552    -1.162     0.015
6     2.369    -0.060     0.003
7     1.667     1.108    -0.013
C/C=C/1\C(=NNC1=O)C
6    -2.553    -1.453    -0.011
6    -1.058    -1.524    -0.005
6    -0.246    -0.383     0.014
6    -0.554     1.017     0.012
7     0.537     1.748     0.002
7     1.613     0.854    -0.021
6     1.193    -0.457    -0.001
8     1.934    -1.471     0.008
6    -1.867     1.724     0.002
Brc1cccccc1=O
35    -1.781     0.227     0.000
6     0.107     0.203     0.009
6     0.711     1.411     0.005
6     2.089     1.775    -0.003
6     3.144     0.930    -0.020
6     3.118    -0.498     0.001
6     2.097    -1.355     0.027
6     0.673    -1.148     0.006
8    -0.070    -2.122    -0.020
Brc1cccc(c1[O-])Br
35    -2.814    -0.405    -0.009
6    -1.188     0.571     0.012
6    -1.210     1.924    -0.021
6    -0.002     2.620     0.010
6     1.197     1.904     0.018
6     1.186     0.574     0.026
6    -0.004    -0.192     0.033
8     0.009    -1.525     0.045
35     2.816    -0.401    -0.012
Brc1cccc(c1O)Br
35    -2.822     0.402    -0.013
6    -1.177    -0.548    -0.008
6    -1.177    -1.947    -0.001
6     0.020    -2.671     0.040
6     1.205    -1.938     0.010
6     1.184    -0.549    -0.004
6     0.000     0.177     0.019
8    -0.067     1.535     0.092
35     2.827     0.414    -0.014
Brc1cccc(c1N)Br
35     2.843     0.395    -0.018
6     1.185    -0.525     0.044
6     1.201    -1.897     0.022
6    -0.017    -2.563    -0.002
6    -1.222    -1.877    -0.005
6    -1.182    -0.514     0.021
6     0.003     0.240     0.046
7     0.029     1.585     0.073
35    -2.843     0.400    -0.014
Brc1ccc(c(c1)Br)[O-]
35    -3.011     0.438    -0.012
6    -1.330    -0.414     0.037
6    -1.211    -1.771     0.050
6     0.047    -2.376     0.024
6     1.228    -1.603    -0.011
6     1.051    -0.204     0.003
6    -0.182     0.392     0.031
35     2.589     0.889     0.003
8     2.407    -2.140    -0.053
Brc1ccc(c(c1)Br)O
35    -3.021    -0.411     0.009
6    -1.300     0.303    -0.056
6    -1.223     1.698    -0.006
6     0.009     2.329     0.015
6     1.144     1.535    -0.004
6     1.019     0.143    -0.021
6    -0.195    -0.534    -0.042
35     2.622    -0.841     0.005
8     2.402     2.143     0.011
Brc1ccc(c(c1)Br)N
35     3.004     0.440     0.002
6     1.288    -0.392    -0.024
6     1.205    -1.738     0.004
6     0.003    -2.367     0.004
6    -1.225    -1.611     0.002
6    -1.097    -0.228     0.001
6     0.162     0.356    -0.006
35    -2.626     0.849     0.001
7    -2.445    -2.230    -0.001
Brc1cc(Br)cc(c1)Br
35     2.989    -1.385    -0.001
6     1.256    -0.608     0.004
6     0.114    -1.428    -0.018
6    -1.139    -0.803     0.009
35    -2.719    -1.850    -0.003
6    -1.263     0.585     0.035
6    -0.108     1.359     0.025
6     1.162     0.786     0.013
35    -0.274     3.251    -0.006
Brc1c[nH]c(=O)[nH]c1=O
35     2.008     0.201    -0.006
6     0.132     0.231     0.016
6    -0.572     1.385     0.029
7    -1.945     1.387     0.004
6    -2.676     0.211    -0.006
8    -3.892     0.176    -0.013
7    -1.920    -0.947    -0.013
6    -0.549    -1.048     0.010
8    -0.002    -2.149     0.015
BrC1CCCCCCC1
35    -1.887    -0.012    -0.148
6    -0.158    -0.468     0.716
6     0.523     0.796     1.214
6     0.999     1.820     0.187
6     2.128     1.395    -0.764
6     3.253     0.578    -0.090
6     3.176    -0.936    -0.343
6     2.026    -1.726     0.284
6     0.607    -1.379    -0.219
BrC1=CC(=C)C(=O)C=C1
35    -2.163     0.056     0.008
6    -0.266    -0.116    -0.026
6     0.516     0.971    -0.040
6     1.918     0.861    -0.018
6     2.712     2.021     0.019
6     2.515    -0.431    -0.004
8     3.801    -0.560     0.029
6     1.638    -1.543    -0.013
6     0.294    -1.388    -0.008
s1[n-]cns[n-]s[n-]1
16    -2.003    -0.231    -0.052
7    -1.276    -1.574     0.043
6    -0.097    -2.203     0.109
7     1.109    -1.668    -0.001
16     1.968    -0.398    -0.052
7     1.406     1.050     0.019
16     0.084     1.910     0.046
7    -1.267     1.148    -0.022
n1cc2c([nH]1)cn[nH]2
7     2.127    -0.092     0.001
6     1.280    -1.121    -0.001
6    -0.051    -0.688     0.002
6     0.051     0.689    -0.002
7     1.369     1.019    -0.000
6    -1.280     1.121     0.001
7    -2.127     0.092    -0.001
7    -1.369    -1.019     0.000
c1sc2c(c1)[nH]nc2
6     1.879    -0.887    -0.000
16     1.533     0.764     0.002
6    -0.151     0.622    -0.015
6    -0.412    -0.752     0.005
6     0.699    -1.524    -0.004
7    -1.742    -0.867     0.009
7    -2.293     0.239    -0.010
6    -1.403     1.233     0.011
c1nn2c(s1)nnc2
6    -1.763    -0.894     0.004
7    -0.675    -1.617     0.000
7     0.388    -0.761    -0.009
6     0.183     0.580    -0.007
16    -1.530     0.866     0.001
7     1.329     1.231    -0.001
7     2.324     0.244     0.005
6     1.739    -0.944     0.003
c1nc2n(c1)ccs2
6     2.325    -0.315     0.007
7     1.298    -1.249    -0.008
6     0.214    -0.516    -0.007
7     0.464     0.823    -0.003
6     1.828     0.957     0.008
6    -0.666     1.642    -0.008
6    -1.778     0.905     0.004
16    -1.490    -0.815     0.003
c1nc2c(s1)ncs2
6    -1.868     1.126     0.006
7    -0.668     1.659    -0.004
6     0.241     0.645    -0.004
6    -0.241    -0.645     0.004
16    -1.963    -0.618    -0.002
7     0.668    -1.659     0.004
6     1.868    -1.126    -0.006
16     1.963     0.618     0.002
c1cn2c(n1)scn2
6     2.325     0.328    -0.020
6     1.816    -0.941     0.011
7     0.454    -0.775     0.032
6     0.208     0.563     0.011
7     1.301     1.276    -0.015
16    -1.497     0.841     0.007
6    -1.677    -0.890    -0.031
7    -0.621    -1.620    -0.009
c1cn2c(c1)C=[NH+][BH2-]2
6     2.172    -0.029     0.036
6     1.356     1.098     0.021
7     0.069     0.706    -0.039
6     0.052    -0.670    -0.048
6     1.351    -1.149    -0.002
6    -1.280    -1.112    -0.006
7    -2.138    -0.126     0.053
5    -1.376     1.317    -0.020
c1ccc2c(c1)CC2
6     1.844    -0.701     0.028
6     1.845     0.699    -0.001
6     0.664     1.422    -0.015
6    -0.494     0.697    -0.012
6    -0.500    -0.693    -0.022
6     0.659    -1.430    -0.005
6    -2.016    -0.780    -0.004
6    -2.002     0.786     0.031
c1cc2c(s1)ccs2
6    -1.987    -1.098     0.000
6    -0.741    -1.677     0.010
6     0.258    -0.647     0.000
6    -0.255     0.634     0.007
16    -1.975     0.622    -0.005
6     0.738     1.652     0.010
6     1.979     1.113    -0.002
16     1.978    -0.614    -0.004
c1cc2c(s1)cc[nH]2
6    -1.803    -0.939     0.010
6    -0.633    -1.646     0.008
6     0.484    -0.781    -0.017
6     0.172     0.575    -0.016
16    -1.537     0.795    -0.001
6     1.358     1.330     0.010
6     2.389     0.376     0.009
7     1.833    -0.888    -0.002
c1cc2c(o1)ccs2
6    -2.302     0.476    -0.000
6    -1.291     1.383    -0.011
6    -0.111     0.618     0.005
6    -0.453    -0.729    -0.003
8    -1.834    -0.825     0.008
6     0.522    -1.631    -0.006
6     1.757    -0.982    -0.003
16     1.619     0.736     0.003
c1cc2c([nH]1)cc[nH]2
6    -2.122     0.085     0.005
6    -1.309     1.169    -0.004
6     0.020     0.695    -0.001
6    -0.020    -0.695     0.001
7    -1.338    -1.087    -0.003
6     1.309    -1.169     0.004
6     2.122    -0.085    -0.005
7     1.338     1.087     0.003
c1c[n+]2c([n-]1)scn2
6     2.332    -0.308     0.007
6     1.811     0.986    -0.034
7     0.431     0.781    -0.002
6     0.224    -0.555     0.006
7     1.337    -1.262     0.022
16    -1.468    -0.867    -0.014
6    -1.732     0.875     0.019
7    -0.666     1.612     0.014
c1[n-][n+]2c(n1)scc2
6     2.242     0.395    -0.009
7     1.843    -0.895    -0.002
7     0.482    -0.761     0.013
6     0.152     0.562     0.011
7     1.228     1.328    -0.001
16    -1.564     0.770    -0.001
6    -1.762    -0.963    -0.007
6    -0.599    -1.668    -0.003
[n-]1c[n+]2c(n1)scn2
7     2.310    -0.258     0.005
6     1.752     0.937     0.001
7     0.402     0.773    -0.014
6     0.175    -0.574    -0.012
7     1.298    -1.233     0.010
16    -1.520    -0.864    -0.003
6    -1.750     0.890     0.020
7    -0.684     1.620    -0.002
[SiH3]C#C/C=C/C#C[SiH3]
14    -4.803     0.157    -0.006
6    -3.022    -0.273     0.020
6    -1.823    -0.391     0.007
6    -0.410    -0.538    -0.020
6     0.410     0.538     0.020
6     1.823     0.391    -0.007
6     3.022     0.273    -0.020
14     4.803    -0.157     0.006
[SiH2]=C1C=CC(=[SiH2])C=C1
14    -3.272     0.002    -0.004
6    -1.416    -0.001     0.014
6    -0.689     1.202     0.008
6     0.698     1.201    -0.008
6     1.416     0.001    -0.014
14     3.272    -0.002     0.004
6     0.689    -1.202    -0.009
6    -0.698    -1.201     0.008
[SiH2]1O[SiH2]O[SiH2]O[SiH2]O1
14    -1.678    -1.494     0.068
8    -1.991     0.088    -0.052
14    -1.526     1.635    -0.067
8     0.085     1.717     0.027
14     1.682     1.483     0.057
8     2.003    -0.096     0.042
14     1.518    -1.626    -0.124
8    -0.090    -1.704     0.098
[S-]C1=[NH+]CC[C@@H](N1)O
16     2.425     0.289    -0.031
6     0.763    -0.080     0.026
7     0.311    -1.288    -0.262
6    -1.113    -1.638    -0.341
6    -1.828    -0.808     0.703
6    -1.560     0.683     0.486
7    -0.122     0.872     0.354
8    -2.219     1.169    -0.674
[O-]c1ccccc1[O-]
8    -1.673     1.310    -0.001
6    -0.468     0.680     0.003
6     0.727     1.404     0.012
6     1.938     0.699    -0.017
6     1.954    -0.679     0.000
6     0.757    -1.391     0.012
6    -0.446    -0.716    -0.000
8    -1.677    -1.309    -0.007
[O-]c1ccccc1O
8    -1.655     1.366     0.030
6    -0.477     0.722     0.003
6     0.744     1.400    -0.032
6     1.964     0.673    -0.019
6     1.937    -0.704     0.021
6     0.713    -1.397     0.028
6    -0.468    -0.686    -0.001
8    -1.658    -1.373    -0.031
[O-]c1cccc(c1)O
8     2.295    -1.002    -0.014
6     1.264    -0.297     0.004
6     1.201     1.140     0.022
6     0.014     1.823     0.002
6    -1.187     1.153    -0.026
6    -1.222    -0.255    -0.002
6    -0.019    -0.904     0.009
8    -2.333    -0.993     0.007
[O-]c1ccc(cc1)C
8    -2.667    -0.002    -0.036
6    -1.313    -0.001     0.013
6    -0.591    -1.210     0.019
6     0.796    -1.187     0.013
6     1.503    -0.007     0.005
6     0.762     1.173     0.009
6    -0.615     1.208     0.024
6     3.010     0.027    -0.036
[O-]c1cc[nH+]cc1O
8     1.721    -1.295    -0.009
6     0.574    -0.728     0.005
6    -0.648    -1.424     0.018
6    -1.831    -0.764    -0.009
7    -1.902     0.590    -0.014
6    -0.743     1.341     0.015
6     0.460     0.687     0.006
8     1.586     1.445    -0.005
[O-]c1[nH]c[nH+]c(=O)c1
8     2.377     0.853    -0.008
6     1.241     0.401     0.005
7     1.151    -1.059     0.020
6    -0.001    -1.692     0.004
7    -1.147    -1.052    -0.024
6    -1.241     0.398    -0.009
8    -2.379     0.849     0.016
6    -0.001     1.087    -0.005
[O-][n+]1cccc(c1)C
8    -2.250    -0.870     0.040
7    -1.104    -0.261    -0.015
6    -1.060     1.097    -0.017
6     0.127     1.765    -0.005
6     1.306     1.058     0.029
6     1.287    -0.333    -0.004
6     0.064    -0.994    -0.062
6     2.562    -1.130     0.022
[O-][N+]1=CC(CC1)(C)C
8    -2.445     0.494     0.029
7    -1.190     0.147    -0.022
6    -0.155     0.938    -0.032
6     1.132     0.119     0.003
6     0.619    -1.274    -0.433
6    -0.834    -1.312    -0.025
6     1.683     0.041     1.430
6     2.200     0.658    -0.956
[O-]P1(=O)OCCCO1
8    -1.928     0.054    -0.868
15    -0.742     0.003     0.031
8    -0.975    -0.079     1.500
8     0.168    -1.235    -0.429
6     1.509    -1.259     0.138
6     2.294     0.009    -0.242
6     1.528     1.254     0.195
8     0.169     1.250    -0.333
[O-]/C=C\1/C(=O)ON=[NH+]1
8     2.649     0.025     0.357
6     1.815    -0.561    -0.300
6     0.424    -0.062    -0.285
6    -0.809    -0.727    -0.030
8    -1.192    -1.854     0.043
8    -1.716     0.356     0.195
7    -1.086     1.571     0.051
7     0.156     1.268    -0.203
[N-]1SN=C[N-]SN=C1
7    -1.191    -1.407     0.003
16    -1.892    -0.003    -0.001
7    -1.197     1.401    -0.000
6    -0.007     1.980     0.002
7     1.191     1.407    -0.003
16     1.892     0.003     0.001
7     1.197    -1.401     0.000
6     0.007    -1.980    -0.002
[C@@H]12[C@@H]3[C@@H]4[C@H]2[C@@H]2[C@H]1[C@H]3[C@H]42
6     0.282     0.415    -1.260
6     1.350     0.051    -0.167
6     0.529    -1.234     0.197
6    -0.536    -0.873    -0.888
6    -1.351    -0.051     0.167
6    -0.529     1.234    -0.197
6     0.536     0.873     0.888
6    -0.282    -0.415     1.260
[C-]#[N+]c1ccccc1
6    -3.063     0.000    -0.010
7    -1.902    -0.000     0.006
6    -0.494     0.000     0.009
6     0.183    -1.209     0.002
6     1.564    -1.196    -0.007
6     2.280     0.000     0.004
6     1.564     1.196    -0.007
6     0.183     1.209     0.002
[C-3]c1[c-]c[c-]c(c1)[C-3]
6     2.626     1.039     0.027
6     1.183     0.349    -0.019
6     1.191    -1.041     0.003
6    -0.006    -1.745     0.010
6    -1.215    -1.060    -0.001
6    -1.226     0.330    -0.023
6    -0.027     1.034    -0.030
6    -2.525     1.095     0.033
[C-3]c1[c-][c-][c-]c(c1)[C-3]
6    -2.534    -1.097    -0.033
6    -1.243    -0.362     0.020
6    -1.195     1.100     0.020
6     0.023     1.767    -0.011
6     1.204     1.069    -0.016
6     1.232    -0.358     0.006
6    -0.015    -1.005     0.022
6     2.529    -1.114    -0.009
S=c1nc[nH]c(c1)C
16     2.377    -0.448    -0.031
6     0.774     0.006     0.037
7     0.431     1.347     0.027
6    -0.820     1.689    -0.001
7    -1.874     0.808    -0.041
6    -1.590    -0.553    -0.001
6    -0.297    -0.935     0.096
6    -2.730    -1.523    -0.033
S=c1n(C)ccn1C
16     1.921     0.044     0.009
6     0.241     0.009     0.002
7    -0.608     1.077     0.020
6    -0.166     2.465    -0.040
6    -1.927     0.632     0.032
6    -1.896    -0.728     0.001
7    -0.550    -1.103    -0.035
6    -0.030    -2.466    -0.003
S=c1ccocc1O
16    -2.126    -0.516    -0.001
6    -0.474    -0.364     0.010
6     0.429    -1.477     0.003
6     1.755    -1.297    -0.013
8     2.333    -0.080     0.002
6     1.546     1.038     0.006
6     0.170     0.940     0.003
8    -0.645     1.986    -0.007
S=C1NCC=C(N1)C
16    -2.336    -0.418     0.021
6    -0.722     0.069    -0.018
7    -0.373     1.342     0.183
6     0.966     1.872    -0.131
6     2.005     0.777     0.026
6     1.629    -0.504    -0.032
7     0.272    -0.808    -0.233
6     2.476    -1.720     0.159
S=C1NC(=O)[C@H](N1)C
16     2.517    -0.097     0.096
6     0.876     0.015    -0.049
7    -0.035    -1.032     0.156
6    -1.339    -0.627    -0.080
8    -2.330    -1.316    -0.010
6    -1.282     0.866    -0.447
7     0.165     1.088    -0.394
6    -2.023     1.694     0.610
S=C1NC(=O)C(=C)S1
16     2.588    -0.308     0.012
6     0.959    -0.190    -0.010
7     0.049    -1.212    -0.019
6    -1.302    -0.845    -0.001
8    -2.203    -1.650     0.004
6    -1.436     0.632     0.003
6    -2.652     1.204     0.020
16     0.149     1.361    -0.010
S=C1NC(=O)C(=C)N1
16     2.541    -0.044    -0.006
6     0.892     0.042     0.004
7     0.038    -1.043    -0.001
6    -1.282    -0.635     0.006
8    -2.237    -1.378    -0.002
6    -1.241     0.845     0.014
6    -2.357     1.580    -0.023
7     0.120     1.148     0.016
Oc1nc[nH]c(=O)c1
8    -2.311    -0.942    -0.009
6    -1.154    -0.315     0.005
7    -1.204     1.039     0.011
6    -0.056     1.657    -0.002
7     1.112     1.045    -0.011
6     1.242    -0.341     0.006
8     2.362    -0.838     0.000
6     0.008    -1.059     0.003
Oc1cccnc1C
8    -1.887     1.135    -0.006
6    -0.621     0.604    -0.014
6     0.477     1.464     0.004
6     1.767     0.924     0.022
6     1.882    -0.472    -0.011
7     0.827    -1.290    -0.013
6    -0.408    -0.775     0.003
6    -1.548    -1.753     0.019
Oc1ccccc1[NH3+]
8    -1.748     1.222    -0.030
6    -0.507     0.674    -0.002
6     0.683     1.396     0.033
6     1.888     0.730     0.018
6     1.936    -0.656    -0.026
6     0.759    -1.383    -0.021
6    -0.438    -0.714     0.003
7    -1.709    -1.438     0.031
Oc1ccccc1O
8     1.656    -1.378     0.014
6     0.459    -0.719    -0.003
6    -0.758    -1.380    -0.009
6    -1.973    -0.674    -0.016
6    -1.923     0.724     0.005
6    -0.705     1.379     0.022
6     0.488     0.678     0.012
8     1.656     1.373    -0.022
Oc1ccccc1I
8     0.925     2.178    -0.036
6     1.536     0.973    -0.019
6     2.908     0.824     0.047
6     3.517    -0.442     0.054
6     2.753    -1.575    -0.016
6     1.358    -1.435    -0.059
6     0.769    -0.190    -0.036
53    -1.332    -0.100     0.007
Oc1ccccc1F
8     1.558    -1.460     0.005
6     0.385    -0.770     0.000
6    -0.875    -1.393    -0.007
6    -2.024    -0.590     0.001
6    -1.934     0.785     0.004
6    -0.687     1.411     0.001
6     0.432     0.617    -0.003
9     1.662     1.192    -0.002
Oc1ccccc1Cl
8     0.540    -1.995    -0.023
6    -0.274    -0.925     0.000
6    -1.676    -1.052     0.022
6    -2.482     0.069     0.018
6    -1.910     1.317    -0.010
6    -0.536     1.495    -0.025
6     0.268     0.346    -0.010
17     1.995     0.477     0.012
Oc1ccccc1Br
8     0.329     2.146    -0.016
6     1.019     0.971    -0.003
6     2.408     0.901     0.018
6     3.062    -0.326     0.019
6     2.350    -1.518    -0.010
6     0.958    -1.448    -0.018
6     0.303    -0.226    -0.012
35    -1.584    -0.182     0.004
Oc1cccc(c1)O
8     2.391    -0.953     0.017
6     1.192    -0.248    -0.013
6     1.194     1.126    -0.020
6    -0.018     1.823     0.000
6    -1.212     1.094     0.022
6    -1.185    -0.272     0.008
6     0.015    -0.975    -0.011
8    -2.381    -0.959    -0.007
Oc1cccc(c1)F
8    -2.439     0.962    -0.009
6    -1.252     0.311     0.002
6    -1.292    -1.083     0.008
6    -0.115    -1.806     0.002
6     1.117    -1.183    -0.009
6     1.131     0.190    -0.001
6    -0.016     0.985     0.014
9     2.324     0.824    -0.001
Oc1cccc(c1)Cl
8     2.615    -1.338     0.002
6     1.635    -0.427     0.004
6     1.923     0.911     0.000
6     0.900     1.854     0.001
6    -0.420     1.446    -0.003
6    -0.725     0.060     0.000
6     0.302    -0.876    -0.012
17    -2.405    -0.402     0.002
Oc1cccc(c1)Br
8    -3.132     1.542    -0.015
6    -2.270     0.501     0.009
6    -2.711    -0.843     0.018
6    -1.743    -1.863    -0.005
6    -0.402    -1.579    -0.014
6    -0.005    -0.234    -0.003
6    -0.920     0.799     0.011
35     1.837     0.175     0.000
Oc1ccc[nH+]c1C
8     1.809    -1.173    -0.000
6     0.572    -0.665     0.008
6    -0.607    -1.440     0.004
6    -1.853    -0.779    -0.018
6    -1.873     0.599    -0.003
7    -0.723     1.292     0.014
6     0.493     0.733     0.011
6     1.703     1.609    -0.019
Oc1ccc(cc1)[NH3+]
8     2.695    -0.035     0.017
6     1.346     0.028    -0.001
6     0.657    -1.182    -0.011
6    -0.712    -1.193    -0.013
6    -1.409     0.003     0.000
6    -0.762     1.206    -0.012
6     0.643     1.235    -0.010
7    -2.875    -0.043     0.020
Oc1ccc(cc1)O
8    -2.777    -0.013    -0.033
6    -1.405    -0.021     0.020
6    -0.661    -1.202     0.021
6     0.725    -1.186     0.006
6     1.402     0.030    -0.001
6     0.666     1.216     0.010
6    -0.710     1.189     0.017
8     2.765    -0.006    -0.021
Oc1ccc(cc1)I
8    -4.601    -0.029     0.018
6    -3.240     0.022    -0.016
6    -2.535     1.246    -0.016
6    -1.139     1.200     0.003
6    -0.474    -0.011     0.027
6    -1.153    -1.209     0.001
6    -2.558    -1.192    -0.016
53     1.631    -0.002    -0.001
Oc1ccc(cc1)F
8    -2.774    -0.016    -0.035
6    -1.417     0.021    -0.002
6    -0.763    -1.167     0.008
6     0.604    -1.198     0.043
6     1.254     0.004     0.022
6     0.636     1.200     0.031
6    -0.733     1.196     0.017
9     2.600    -0.022    -0.045
Oc1ccc(cc1)Cl
8    -3.282     0.044     0.005
6    -1.922    -0.032     0.004
6    -1.231     1.180    -0.006
6     0.156     1.181    -0.003
6     0.829    -0.016    -0.001
6     0.170    -1.213    -0.006
6    -1.216    -1.213    -0.002
17     2.570     0.019     0.003
Oc1ccc(cc1)Br
8    -4.026    -0.061    -0.050
6    -2.671     0.038     0.003
6    -1.989    -1.189     0.020
6    -0.599    -1.180     0.037
6     0.072     0.025     0.027
6    -0.597     1.230     0.026
6    -1.968     1.229     0.024
35     1.971    -0.011    -0.011
Oc1cc[nH]c(=O)c1
8     2.411    -0.884     0.035
6     1.229    -0.298    -0.012
6     1.218     1.136    -0.039
6     0.011     1.736    -0.009
7    -1.145     1.023     0.047
6    -1.229    -0.370    -0.003
8    -2.365    -0.877    -0.003
6     0.045    -1.052    -0.035
O[C@H]1[C@H](O)CO[C@H]1O
8    -0.289    -1.950    -0.200
6    -0.199    -0.592    -0.493
6    -0.897     0.186     0.461
8    -2.203     0.231     0.133
6    -0.351     1.542     0.173
8     0.911     1.334    -0.439
6     1.170    -0.025    -0.433
8     1.790    -0.450     0.725
O[C@H]1C[C@H]2C[C@@H]1CC2
8     2.305    -0.102    -0.027
6     0.991    -0.203     0.557
6     0.352     1.198     0.567
6    -0.866     1.049    -0.333
6    -0.375     0.034    -1.363
6     0.028    -1.009    -0.321
6    -1.279    -1.170     0.511
6    -1.921     0.236     0.419
O[C@H]1COCC[C@H]1O
8    -0.545     1.568     0.767
6    -0.334     0.914    -0.477
6     1.156     0.875    -0.753
8     1.865     0.024     0.164
6     1.377    -1.313     0.112
6    -0.087    -1.369     0.501
6    -0.875    -0.508    -0.474
8    -2.249    -0.540    -0.112
O[C@H]1COCC[C@@H]1O
8    -1.599    -1.514    -0.205
6    -0.539    -0.683     0.266
6     0.780    -1.354    -0.072
8     1.859    -0.503     0.340
6     1.859     0.733    -0.363
6     0.620     1.541    -0.022
6    -0.642     0.719    -0.315
8    -1.819     1.299     0.245
O[C@H]1CCNC(=O)N1
8    -1.706    -0.959     0.819
6    -1.196    -0.660    -0.442
6    -1.388     0.837    -0.735
6    -0.566     1.662     0.259
7     0.783     1.124     0.303
6     1.149    -0.112    -0.035
8     2.332    -0.490     0.117
7     0.217    -0.949    -0.557
O[C@H]1CCCO[C@H]1C
8     0.618    -1.497     0.797
6     0.322    -0.995    -0.515
6    -1.190    -1.048    -0.669
6    -1.897    -0.047     0.245
6    -1.303     1.317     0.042
8     0.087     1.276     0.398
6     0.828     0.456    -0.535
6     2.300     0.612    -0.161
O[C@H]1CCCC[C@@H]1F
8     1.517     1.238     0.665
6     0.505     0.988    -0.303
6     0.938    -0.179    -1.212
6     1.116    -1.449    -0.377
6    -0.206    -1.830     0.294
6    -0.718    -0.685     1.168
6    -0.785     0.627     0.425
9    -1.815     0.555    -0.557
O[C@H]1CCCC(=O)C1
8    -1.396     1.138    -0.850
6    -1.213     0.667     0.472
6    -1.535    -0.830     0.457
6    -0.597    -1.629    -0.455
6     0.855    -1.386    -0.010
6     1.200     0.069     0.153
8     2.208     0.544    -0.322
6     0.208     0.870     0.943
O[C@H]1C=COC[C@@H]1O
8    -1.777    -1.453    -0.226
6    -0.701    -0.681     0.349
6     0.611    -1.486     0.210
6     1.825    -0.832    -0.024
8     1.931     0.518    -0.187
6     0.794     1.374     0.177
6    -0.546     0.735    -0.272
8    -1.643     1.603     0.083
O[C@H]1C(=O)NC1(C)C
8     0.372    -1.896     0.124
6     0.162    -0.612     0.684
6     1.071     0.419     0.003
8     2.273     0.583    -0.075
7     0.028     1.129    -0.461
6    -1.029     0.226     0.012
6    -1.711    -0.500    -1.140
6    -2.047     0.898     0.914
O[C@@H]1[C@H](O)CO[C@@H]1O
8     2.005    -0.038    -0.516
6     0.669     0.039    -0.882
6    -0.040     1.234    -0.223
8     0.153     1.279     1.157
6    -1.531     0.828    -0.409
8    -1.517    -0.614    -0.388
6    -0.187    -1.126    -0.284
8     0.177    -1.359     1.097
O[C@@H]1[C@H](O)COC1=O
8     0.083     1.960     0.123
6     0.040     0.702     0.716
6     1.312    -0.142     0.442
8     1.780     0.156    -0.855
6     0.769    -1.561     0.405
8    -0.600    -1.431    -0.081
6    -1.023    -0.174     0.025
8    -2.088     0.198    -0.379
O[C@@H]1[C@@H]2CO[C@H]1CO2
8    -2.070    -0.514    -0.134
6    -0.706    -0.754    -0.367
6     0.128    -0.620     0.902
6    -0.069     0.849     1.225
8    -0.081     1.468    -0.093
6     0.049     0.378    -1.043
6     1.488    -0.114    -0.914
8     1.483    -0.759     0.375
O[C@@H]1C[NH2+]CC[C@H]1O
8    -1.358    -1.341    -0.667
6    -0.404    -1.015     0.339
6    -0.915     0.146     1.185
7    -1.068     1.365     0.320
6     0.212     1.750    -0.347
6     0.728     0.609    -1.193
6     0.912    -0.651    -0.359
8     1.893    -0.485     0.668
O[C@@H]1COC[C@H](C1)O
8    -1.681     1.065     0.774
6    -1.158     0.747    -0.520
6    -1.395    -0.736    -0.685
8    -0.626    -1.496     0.220
6     0.808    -1.271     0.151
6     1.141     0.202     0.328
6     0.319     1.062    -0.622
8     2.521     0.427     0.018
O[C@@H]1COC[C@@H](C1)O
8     2.447    -0.965     0.132
6     1.245    -0.364    -0.356
6     1.222     1.072     0.181
8    -0.027     1.726    -0.150
6    -1.173     1.044     0.295
6    -1.241    -0.354    -0.313
6     0.013    -1.136     0.113
8    -2.470    -0.957     0.078
O[C@@H]1COCC[C@H]1O
8     1.574     1.531     0.249
6     0.523     0.728    -0.328
6    -0.818     1.355     0.006
8    -1.889     0.443    -0.301
6    -1.796    -0.771     0.431
6    -0.563    -1.530    -0.024
6     0.651    -0.661     0.270
8     1.819    -1.315    -0.214
O[C@@H]1COCC[C@@H]1O
8     2.117     0.741    -0.081
6     0.783     0.548    -0.520
6    -0.122     1.350     0.426
8    -1.497     1.094     0.097
6    -1.852    -0.286     0.254
6    -1.063    -1.128    -0.726
6     0.421    -0.932    -0.499
8     0.756    -1.498     0.783
O[C@@H]1COCC1(F)F
8     0.578     2.036    -0.076
6    -0.161     0.906    -0.467
6    -1.572     0.822     0.060
8    -1.920    -0.573    -0.040
6    -0.765    -1.364     0.123
6     0.425    -0.414    -0.031
9     1.069    -0.297     1.174
9     1.371    -0.904    -0.877
O[C@@H]1CC[C@H](CC1)O
8     2.217     0.001    -0.489
6     1.343    -0.045     0.652
6     0.441    -1.274     0.576
6    -0.504    -1.227    -0.622
6    -1.343     0.045    -0.652
6    -0.441     1.274    -0.576
6     0.504     1.227     0.622
8    -2.217    -0.001     0.489
O[C@@H]1CC[C@@H](C=C1)O
8     2.535    -0.060    -0.543
6     1.401    -0.107     0.323
6     0.467    -1.249    -0.044
6    -0.834    -1.144     0.769
6    -1.584     0.149     0.375
6    -0.628     1.328     0.285
6     0.687     1.206     0.238
8    -2.167    -0.077    -0.919
O[C@@H]1CCO[C@H](C1)O
8     2.563    -0.474    -0.029
6     1.160    -0.173    -0.303
6     0.908     1.350    -0.107
6    -0.578     1.497    -0.427
8    -1.396     0.775     0.511
6    -1.195    -0.602     0.475
6     0.287    -0.942     0.725
8    -1.603    -1.149    -0.754
O[C@@H]1CCOC(=O)C1
8    -1.625    -0.893    -0.917
6    -1.284    -0.672     0.434
6    -1.449     0.808     0.732
6    -0.535     1.576    -0.193
8     0.819     1.058    -0.283
6     1.143    -0.175     0.068
8     2.293    -0.518    -0.112
6     0.145    -1.067     0.705
O[C@@H]1CCNC(=O)N1
8     1.706    -0.947     0.830
6     1.194    -0.675    -0.437
6     1.399     0.820    -0.752
6     0.581     1.664     0.243
7    -0.774     1.131     0.312
6    -1.161    -0.116    -0.024
8    -2.346    -0.474     0.110
7    -0.221    -0.959    -0.554
O[C@@H]1CCNC(=O)C1
8    -2.458     0.894     0.025
6    -1.269     0.218    -0.367
6    -1.196    -1.164     0.245
6     0.098    -1.861    -0.101
7     1.275    -0.994     0.014
6     1.234     0.354     0.024
8     2.264     1.040    -0.037
6    -0.096     1.035     0.199
O[C@@H]1CCC[C@@H](C1)O
8     2.417     0.933    -0.129
6     1.256     0.284     0.347
6     1.234    -1.122    -0.231
6    -0.012    -1.881     0.173
6    -1.246    -1.113    -0.232
6    -1.249     0.284     0.350
6     0.008     1.045    -0.063
8    -2.410     0.947    -0.129
O[C@@H]1CCCO[C@H]1C
8     1.999    -1.022    -0.207
6     0.740    -0.588     0.287
6    -0.360    -1.607     0.006
6    -1.716    -1.022     0.322
6    -1.912     0.310    -0.389
8    -0.899     1.209     0.061
6     0.427     0.796    -0.288
6     1.356     1.863     0.255
O[C@@H]1CCCC[C@H]1O
8    -1.615     1.010     0.688
6    -0.675     0.877    -0.382
6    -0.934    -0.402    -1.161
6    -0.766    -1.649    -0.307
6     0.628    -1.706     0.341
6     0.866    -0.429     1.152
6     0.700     0.823     0.316
8     1.751     0.855    -0.656
O[C@@H]1CCCC[C@H]1F
8    -1.517    -1.561     0.139
6    -0.418    -0.764    -0.299
6     0.896    -1.421     0.126
6     2.088    -0.576    -0.320
6     1.978     0.816     0.278
6     0.656     1.480    -0.064
6    -0.508     0.605     0.305
9    -1.689     1.225    -0.134
O[C@@H]1CCCC[C@@H]1O
8     2.188    -0.527     0.140
6     0.796    -0.537     0.473
6    -0.007    -1.394    -0.483
6    -1.492    -1.341    -0.145
6    -1.999     0.088    -0.152
6    -1.178     0.965     0.777
6     0.317     0.918     0.455
8     0.486     1.503    -0.834
O[C@@H]1CCCCC1=O
8     1.903     1.071     0.059
6     0.640     0.670    -0.462
6    -0.453     1.482     0.251
6    -1.859     0.995    -0.048
6    -2.019    -0.471     0.323
6    -0.974    -1.333    -0.382
6     0.400    -0.804    -0.157
8     1.298    -1.475     0.297
O[C@@H]1C=CC=C[C@@H]1O
8     0.647     1.534     0.799
6     0.249     0.930    -0.466
6    -1.230     0.999    -0.557
6    -1.973    -0.021    -0.121
6    -1.356    -1.186     0.470
6    -0.086    -1.428     0.344
6     0.736    -0.522    -0.525
8     2.101    -0.612    -0.158
ON=C1CCNCC1
8    -2.501     0.454    -0.266
7    -1.646    -0.673    -0.204
6    -0.523    -0.368     0.321
6     0.558    -1.422     0.410
6     1.745    -0.941    -0.462
7     2.145     0.433    -0.073
6     1.045     1.394    -0.284
6    -0.076     1.013     0.692
OCC#C[Si](C)(C)C
8    -3.634     0.597    -0.015
6    -2.968    -0.670     0.028
6    -1.519    -0.421    -0.026
6    -0.334    -0.247    -0.087
14     1.478     0.085    -0.032
6     2.345    -1.487     0.587
6     2.114     0.488    -1.669
6     1.746     1.342     1.261
OCC#CC#CCO
8     4.023    -0.561     0.000
6     3.300     0.662    -0.025
6     1.846     0.392     0.039
6     0.674     0.144     0.012
6    -0.674    -0.144    -0.012
6    -1.846    -0.392    -0.039
6    -3.300    -0.662     0.025
8    -4.023     0.561    -0.001
OC1CCCCCC1
8    -2.535     0.113    -0.218
6    -1.210     0.101     0.320
6    -0.389     1.247    -0.265
6     0.951     1.458     0.435
6     2.111     0.636    -0.105
6     1.777    -0.783    -0.527
6     0.805    -1.512     0.396
6    -0.669    -1.299     0.038
OC1=C[CH-]C(=C)C=C1
8     2.646    -0.017    -0.001
6     1.293    -0.035     0.010
6     0.629     1.181    -0.006
6    -0.741     1.230    -0.001
6    -1.506     0.056    -0.003
6    -2.944    -0.031     0.011
6    -0.812    -1.164    -0.020
6     0.557    -1.214     0.011
OC1=C[C+](CCC1)O
8     2.349    -0.930     0.080
6     1.200    -0.332    -0.018
6     0.001    -1.018    -0.249
6    -1.212    -0.335    -0.009
6    -1.235     1.150     0.246
6    -0.011     1.850    -0.316
6     1.249     1.160     0.174
8    -2.343    -0.928     0.050
OC1=CC=CC(=[CH2-]1)O
8    -2.442    -0.873     0.004
6    -1.215    -0.286     0.003
6    -1.209     1.082     0.010
6     0.007     1.810    -0.007
6     1.212     1.073    -0.001
6     1.212    -0.294    -0.006
6    -0.000    -1.058    -0.021
8     2.436    -0.874     0.012
OC1=CC(=O)NCC1
8    -2.433    -0.866     0.012
6    -1.211    -0.322    -0.008
6    -0.072    -0.998    -0.130
6     1.213    -0.355     0.023
8     2.273    -1.002     0.003
7     1.234     1.026     0.161
6     0.061     1.825    -0.283
6    -1.218     1.141     0.191
OC1=CC(=O)CCC1
8    -2.356     0.914     0.035
6    -1.188     0.334     0.005
6    -0.005     1.014    -0.178
6     1.226     0.332     0.000
8     2.330     0.931     0.022
6     1.230    -1.160     0.233
6     0.011    -1.829    -0.328
6    -1.237    -1.150     0.191
OC1=C(O)C(=O)OC1
8     2.471    -0.117    -0.015
6     1.155     0.113    -0.006
6     0.088    -0.685     0.014
8    -0.116    -2.030     0.015
6    -1.102     0.157     0.010
8    -2.264    -0.171    -0.033
8    -0.731     1.474     0.027
6     0.711     1.539    -0.010
O=c1nc[nH]c(c1)C
8     2.172     1.042    -0.004
6     1.169     0.318     0.024
7     1.150    -1.081    -0.012
6    -0.023    -1.750    -0.008
7    -1.234    -1.043     0.009
6    -1.292     0.365     0.018
6    -0.020     1.020    -0.011
6    -2.629     1.136    -0.014
O=c1nc[nH]c(=O)[nH]1
8     2.228    -0.980    -0.001
6     1.211    -0.306     0.005
7     1.221     1.046    -0.034
6     0.090     1.702    -0.009
7    -1.150     1.087     0.040
6    -1.234    -0.292     0.012
8    -2.305    -0.875    -0.038
7    -0.040    -0.960     0.032
O=c1cnncn1N
8     1.702     1.311     0.007
6     0.636     0.720    -0.011
6    -0.689     1.352     0.006
7    -1.804     0.685     0.010
7    -1.800    -0.696     0.005
6    -0.652    -1.306     0.002
7     0.556    -0.666    -0.049
7     1.708    -1.476     0.030
O=c1cn[nH]c(=O)[nH]1
8     2.293     0.951     0.089
6     1.263     0.323    -0.019
6     1.154    -1.159    -0.080
7     0.006    -1.760    -0.012
7    -1.119    -1.003     0.095
6    -1.192     0.351    -0.008
8    -2.261     0.958     0.012
7     0.027     0.998    -0.108
O=c1ccocc1O
8     1.747     1.292    -0.010
6     0.617     0.744    -0.006
6    -0.613     1.455     0.028
6    -1.768     0.783    -0.010
8    -1.866    -0.560    -0.010
6    -0.710    -1.294     0.009
6     0.498    -0.692     0.002
8     1.602    -1.479     0.003
O=c1ccccn1C
8    -1.740     1.137    -0.013
6    -0.621     0.653     0.031
6     0.615     1.372     0.021
6     1.821     0.787    -0.046
6     1.923    -0.609     0.002
6     0.762    -1.325     0.019
7    -0.445    -0.731     0.018
6    -1.664    -1.541    -0.031
O=c1cccccc1
8    -2.452    -0.063     0.045
6    -1.216    -0.017     0.000
6    -0.558     1.312    -0.047
6     0.790     1.560    -0.017
6     1.904     0.683     0.042
6     1.990    -0.674     0.021
6     0.850    -1.534    -0.014
6    -0.494    -1.247    -0.045
O=c1cc[nH]cc1O
8    -1.688     1.308    -0.014
6    -0.569     0.746     0.012
6     0.670     1.421     0.006
6     1.845     0.741     0.004
7     1.887    -0.618    -0.003
6     0.719    -1.349    -0.015
6    -0.469    -0.688     0.005
8    -1.613    -1.421     0.008
O=c1cc[nH]c(=[Se])[nH]1
8     3.053     1.503     0.028
6     2.274     0.537    -0.001
6     2.661    -0.849    -0.012
6     1.720    -1.813    -0.002
7     0.404    -1.459     0.021
6    -0.044    -0.197    -0.014
34    -1.855     0.171     0.003
7     0.897     0.770    -0.044
O=c1cc[nH]c(=[NH2+])[nH]1
8    -2.256    -0.910     0.039
6    -1.233    -0.257    -0.017
6    -1.147     1.191    -0.030
6     0.068     1.747     0.010
7     1.236     1.011     0.025
6     1.208    -0.325    -0.011
7     2.291    -1.076     0.014
7    -0.002    -0.915    -0.043
O=c1cc[nH]c(=S)[nH]1
8    -2.458    -1.349     0.021
6    -1.588    -0.471    -0.006
6    -1.853     0.951    -0.024
6    -0.829     1.832     0.006
7     0.473     1.370     0.018
6     0.811     0.053    -0.004
16     2.418    -0.451     0.001
7    -0.236    -0.826    -0.021
O=c1cc[nH]c(=O)[nH]1
8     2.315     0.906     0.006
6     1.280     0.251    -0.001
6     1.165    -1.178    -0.019
6    -0.034    -1.758    -0.000
7    -1.206    -1.040     0.018
6    -1.193     0.324    -0.002
8    -2.224     0.992    -0.010
7     0.056     0.896     0.006
O=c1[nH]n(c(c1)C)C
8    -2.575    -0.053     0.031
6    -1.332    -0.097     0.044
7    -0.522     1.036    -0.060
7     0.811     0.639    -0.230
6     0.853    -0.711    -0.045
6    -0.419    -1.209     0.076
6     2.145    -1.439     0.013
6     1.847     1.572     0.209
O=c1[nH]cnc(=[NH2+])[nH]1
8     2.290     0.811    -0.054
6     1.213     0.274     0.010
7     1.055    -1.088     0.062
6    -0.181    -1.677    -0.033
7    -1.304    -0.980    -0.026
6    -1.187     0.341     0.001
7    -2.264     1.095    -0.011
7     0.030     0.958     0.056
O=c1[nH]cccc1Cl
8     0.319     2.032     0.001
6    -0.287     0.939     0.004
7    -1.656     0.906    -0.004
6    -2.403    -0.222    -0.003
6    -1.802    -1.440     0.006
6    -0.394    -1.497    -0.003
6     0.335    -0.354     0.003
17     2.053    -0.403    -0.001
O=c1[nH]ccc(=[NH2+])[nH]1
8    -2.206    -0.943     0.020
6    -1.168    -0.313     0.000
7    -1.125     1.073    -0.013
6     0.059     1.755    -0.002
6     1.252     1.121     0.016
6     1.266    -0.302     0.005
7     2.367    -1.007     0.006
7     0.068    -0.928    -0.033
O=c1[nH]c[nH+]c(c1)[O-]
8    -2.377    -0.853     0.008
6    -1.241    -0.401    -0.004
7    -1.150     1.059    -0.020
6     0.001     1.692    -0.004
7     1.147     1.052     0.024
6     1.240    -0.398     0.009
6     0.000    -1.087     0.005
8     2.379    -0.850    -0.016
O=c1[nH][nH]c(=O)n1C
8    -2.301     0.276     0.045
6    -1.154    -0.130     0.012
7    -0.710    -1.417    -0.013
7     0.707    -1.419    -0.023
6     1.146    -0.131     0.017
8     2.302     0.267     0.046
7    -0.000     0.645    -0.082
6     0.011     2.092    -0.013
O=S1(=O)NCCCO1
8     0.838    -0.064    -1.438
16     0.729    -0.039    -0.027
8     1.903    -0.002     0.767
7    -0.186    -1.288     0.425
6    -1.574    -1.245    -0.108
6    -2.242     0.055     0.273
6    -1.452     1.257    -0.203
8    -0.085     1.222     0.382
O=S1(=O)CCNCC1
8     2.034     0.023     0.768
16     0.832    -0.001    -0.011
8     0.944    -0.050    -1.437
6    -0.219    -1.339     0.554
6    -1.574    -1.253    -0.181
7    -2.223    -0.004     0.242
6    -1.594     1.246    -0.195
6    -0.206     1.390     0.460
O=S1(=O)CCCCC1
8    -2.006     0.010    -0.760
16    -0.790    -0.007    -0.002
8    -0.892     0.024     1.429
6     0.195    -1.390    -0.459
6     1.577    -1.282     0.166
6     2.328    -0.033    -0.271
6     1.657     1.275     0.133
6     0.213     1.405    -0.455
O=S1(=O)C=CNC=C1
8     1.743    -0.024    -1.097
16     0.805     0.002    -0.002
8     1.440     0.017     1.302
6    -0.273    -1.322    -0.117
6    -1.612    -1.212    -0.021
7    -2.253    -0.001     0.050
6    -1.607     1.208    -0.049
6    -0.270     1.332    -0.140
O=C1[C@@H]2COC[C@H]1C2
8    -1.993    -0.843    -0.011
6    -1.033    -0.135     0.005
6    -0.218     0.606    -1.047
6     1.091    -0.167    -1.208
8     1.432    -0.882    -0.025
6     1.121    -0.220     1.184
6    -0.198     0.547     1.079
6    -0.016     1.669     0.037
O=C1[C@@H]2CC[C@H]1C=C2
8    -2.115     0.058     0.003
6    -0.923     0.021     0.009
6     0.071    -0.080     1.158
6     0.948     1.203     0.813
6     0.936     1.242    -0.764
6     0.067     0.004    -1.145
6     0.843    -1.215    -0.699
6     0.874    -1.251     0.624
O=C1[C@@H](O)CCN1C
8     0.210    -1.839    -0.035
6     0.121    -0.604    -0.095
6    -1.142     0.159    -0.421
8    -2.257    -0.346     0.271
6    -0.818     1.606    -0.012
6     0.736     1.662     0.038
7     1.125     0.247     0.076
6     2.518    -0.200     0.087
O=C1SC(=C)C(=O)N1
8    -2.470    -0.726     0.016
6    -1.306    -0.412     0.008
16    -0.714     1.257    -0.033
6     0.960     0.732     0.009
6     2.090     1.454     0.067
6     1.029    -0.748    -0.006
8     2.033    -1.429    -0.048
7    -0.243    -1.297     0.047
O=C1O[C@H]2[C@@H]1CCC2
8     2.122    -0.582     0.392
6     1.141    -0.147    -0.139
8     0.759     1.154     0.235
6    -0.511     0.989    -0.631
6    -0.053    -0.463    -0.957
6    -1.155    -1.440    -0.270
6    -1.596    -0.561     0.905
6    -1.664     0.859     0.257
O=C1O[C@@H]2[C@H]1CCC2
8    -2.168    -0.538     0.359
6    -1.155    -0.080    -0.043
8    -0.687     1.176     0.204
6     0.511     0.925    -0.622
6     0.014    -0.495    -0.894
6     1.050    -1.432    -0.265
6     1.637    -0.571     0.856
6     1.746     0.804     0.218
O=C1ON=C(C1=N)C
8     2.272     0.283     0.007
6     1.108    -0.039    -0.005
8     0.709    -1.343    -0.003
7    -0.754    -1.400    -0.001
6    -1.183    -0.187     0.001
6    -0.101     0.753    -0.002
7    -0.250     2.054    -0.003
6    -2.625     0.123     0.005
O=C1ON=C(C1=C)C
8     2.276    -0.296     0.007
6     1.105    -0.029     0.004
8     0.723     1.282    -0.013
7    -0.710     1.368     0.007
6    -1.162     0.167     0.001
6    -0.128    -0.826    -0.002
6    -0.358    -2.165    -0.006
6    -2.625    -0.055     0.003
O=C1OCCC[C@@H]1C
8     1.695     1.172    -0.184
6     0.649     0.579    -0.090
8    -0.457     1.304     0.150
6    -1.774     0.711     0.408
6    -1.928    -0.544    -0.398
6    -0.820    -1.494     0.014
6     0.550    -0.909    -0.308
6     1.673    -1.640     0.419
O=C1OCC(N1)(C)C
8     2.339     0.557    -0.020
6     1.217     0.183     0.084
8     0.876    -1.121    -0.055
6    -0.524    -1.269     0.181
6    -1.155     0.114    -0.020
7     0.060     0.928     0.261
6    -1.620     0.316    -1.444
6    -2.272     0.324     0.996
O=C1OCC(C1)(C)C
8     2.312    -0.584    -0.037
6     1.217    -0.162     0.174
8     0.865     1.113    -0.109
6    -0.559     1.278     0.076
6    -1.130    -0.133     0.001
6    -0.001    -0.904     0.652
6    -2.455    -0.220     0.739
6    -1.304    -0.564    -1.448
O=C1OCC(=O)OC1
8    -2.620    -0.120    -0.023
6    -1.420    -0.051     0.005
8    -0.839     1.137     0.040
6     0.591     1.319    -0.048
6     1.420     0.051    -0.005
8     2.620     0.120     0.023
8     0.839    -1.137    -0.040
6    -0.591    -1.319     0.048
O=C1N[C@H](C(=O)N1)C
8     2.517    -0.191    -0.139
6     1.300    -0.035    -0.009
7     0.642     1.085     0.280
6    -0.794     0.871     0.450
6    -0.892    -0.620     0.085
8    -1.900    -1.282     0.026
7     0.374    -1.053    -0.160
6    -1.622     1.709    -0.516
O=C1N[C@@H](C(=O)N1)C
8    -2.502     0.201     0.200
6    -1.311     0.048    -0.003
7    -0.648    -1.073    -0.328
6     0.790    -0.869    -0.450
6     0.902     0.614    -0.079
8     1.927     1.259     0.016
7    -0.362     1.078     0.078
6     1.563    -1.743     0.534
O=C1NNC(C1)(C)C
8    -2.422     0.500     0.054
6    -1.284     0.144    -0.126
7    -0.785    -1.152     0.028
7     0.635    -1.250    -0.201
6     1.091     0.174    -0.004
6    -0.089     0.990    -0.491
6     1.290     0.371     1.495
6     2.394     0.456    -0.745
O=C1NN=C(C1=N)C
8    -2.314     0.175     0.014
6    -1.129    -0.123     0.007
7    -0.608    -1.395    -0.009
7     0.805    -1.407    -0.021
6     1.174    -0.167     0.008
6     0.052     0.715     0.011
7     0.120     2.039    -0.026
6     2.615     0.232     0.021
O=C1NN=C(C1=C)C
8     2.311    -0.028    -0.023
6     1.074     0.171     0.003
7     0.473     1.386     0.008
7    -0.909     1.304     0.013
6    -1.205     0.025     0.005
6    -0.009    -0.775     0.013
6     0.198    -2.153     0.016
6    -2.628    -0.368    -0.030
O=C1NCNC(=O)N1
8     2.206    -0.971     0.145
6     1.212    -0.301    -0.014
7     1.175     1.040     0.167
6    -0.001     1.730    -0.295
7    -1.153     1.042     0.204
6    -1.215    -0.287    -0.013
8    -2.220    -0.963     0.130
7    -0.003    -0.852    -0.409
O=C1NCCNCC1
8    -2.385     0.147     0.294
6    -1.225    -0.011    -0.076
7    -0.603    -1.178     0.050
6     0.753    -1.496    -0.426
6     1.812    -0.756     0.418
7     1.905     0.665    -0.018
6     0.759     1.516     0.274
6    -0.441     1.150    -0.618
O=C1NCCNC1=O
8     1.575    -1.355     0.227
6     0.509    -0.773     0.040
7    -0.673    -1.408    -0.149
6    -1.916    -0.603    -0.348
6    -1.841     0.656     0.418
7    -0.631     1.412     0.062
6     0.532     0.767    -0.035
8     1.606     1.316    -0.207
O=C1NCCC[C@H]1C
8     1.747    -1.171    -0.140
6     0.635    -0.603    -0.107
7    -0.464    -1.313     0.244
6    -1.865    -0.834     0.204
6    -1.981     0.604    -0.328
6    -0.791     1.433     0.165
6     0.531     0.890    -0.382
6     1.686     1.601     0.350
O=C1NCCC[C@@H]1F
8     1.964     0.911    -0.152
6     0.766     0.598    -0.130
7    -0.197     1.442     0.235
6    -1.650     1.202     0.179
6    -1.934    -0.290     0.263
6    -1.103    -1.010    -0.786
6     0.365    -0.825    -0.515
9     0.739    -1.624     0.580
O=C1NCCC1(C)C
8    -0.724     1.828    -0.026
6    -0.019     0.827     0.005
7     1.321     0.823     0.039
6     1.908    -0.524    -0.039
6     0.722    -1.392     0.395
6    -0.527    -0.607     0.017
6    -1.665    -0.753     1.007
6    -0.995    -0.945    -1.396
O=C1NCC=C(N1)C
8    -2.161    -0.974    -0.033
6    -1.124    -0.311     0.005
7    -1.091     1.014     0.227
6     0.042     1.871    -0.152
6     1.344     1.084    -0.025
6     1.307    -0.262    -0.020
7     0.098    -0.918    -0.122
6     2.468    -1.196     0.113
O=C1NCC(O1)(C)C
8     2.311    -0.561     0.053
6     1.202    -0.100    -0.031
7     0.824     1.218    -0.034
6    -0.600     1.360    -0.439
6    -1.105    -0.039    -0.005
8     0.097    -0.881    -0.161
6    -2.213    -0.680    -0.813
6    -1.454    -0.040     1.473
O=C1NCC(=O)NC1
8     2.606    -0.093     0.319
6     1.425     0.009    -0.005
7     0.758     1.197     0.040
6    -0.630     1.192    -0.457
6    -1.425    -0.012     0.004
8    -2.617     0.083     0.301
7    -0.752    -1.182     0.064
6     0.637    -1.192    -0.489
O=C1NC=NC(=O)C1
8     2.391    -0.806     0.084
6     1.289    -0.321    -0.017
7     1.133     1.053    -0.014
6    -0.081     1.667     0.011
7    -1.243     1.046    -0.010
6    -1.242    -0.326    -0.017
8    -2.297    -0.941     0.084
6     0.037    -1.141    -0.172
O=C1NC(=O)C(=O)N1
8    -2.583    -0.001    -0.007
6    -1.375     0.006     0.001
7    -0.561     1.116     0.013
6     0.769     0.771     0.013
8     1.725     1.495    -0.016
6     0.766    -0.764     0.014
8     1.719    -1.501    -0.002
7    -0.560    -1.119    -0.009
O=C1NC(=O)C(=C)N1
8     2.544    -0.108    -0.034
6     1.335    -0.021     0.006
7     0.436    -1.074     0.040
6    -0.859    -0.634    -0.005
8    -1.860    -1.323    -0.014
6    -0.764     0.843    -0.014
6    -1.836     1.652    -0.008
7     0.604     1.129     0.033
O=C1NC(=O)C(=C)C1
8     2.553     0.072    -0.244
6     1.385    -0.001     0.022
7     0.491     1.066     0.176
6    -0.828     0.608     0.056
8    -1.803     1.321    -0.073
6    -0.817    -0.859     0.076
6    -1.929    -1.523    -0.233
6     0.618    -1.324     0.296
O=C1NC(=N)N(C1)C
8    -2.611     0.008    -0.031
6    -1.394     0.037     0.006
7    -0.551    -1.053     0.045
6     0.780    -0.667     0.017
7     1.880    -1.408    -0.036
7     0.833     0.676     0.003
6    -0.497     1.261     0.005
6     2.069     1.439    -0.002
O=C1N=CSC1(C)C
8     2.225     0.336     0.085
6     1.021     0.433     0.015
7     0.354     1.670    -0.056
6    -0.929     1.495    -0.015
16    -1.590    -0.106     0.068
6     0.097    -0.801    -0.029
6     0.380    -1.716     1.162
6     0.298    -1.523    -1.363
O=C1N=C(N(C1)C)N
8     2.568     0.073    -0.095
6     1.336     0.041     0.011
7     0.570    -1.076     0.025
6    -0.721    -0.645     0.024
7    -0.860     0.686     0.025
6     0.455     1.287     0.159
6    -2.118     1.397    -0.123
7    -1.746    -1.477    -0.002
O=C1C[NH+]=C(N1C)N
8     2.278     0.126    -0.030
6     1.103    -0.213    -0.014
6     0.528    -1.655     0.005
7    -0.953    -1.374     0.019
6    -1.092    -0.087     0.043
7     0.045     0.638     0.021
6     0.184     2.078     0.031
7    -2.313     0.486    -0.061
O=C1C[C@H](C(=O)N1)C
8     2.523     0.196     0.201
6     1.339     0.020    -0.001
6     0.654    -1.236    -0.441
6    -0.855    -0.901    -0.471
6    -0.888     0.590    -0.116
8    -1.854     1.308    -0.031
7     0.397     1.003     0.136
6    -1.604    -1.647     0.644
O=C1C[C@@H](C(=O)N1)C
8     2.579     0.075    -0.114
6     1.375    -0.040    -0.001
6     0.584    -1.293     0.182
6    -0.881    -0.873     0.367
6    -0.823     0.632     0.065
8    -1.768     1.397     0.008
7     0.486     1.024    -0.077
6    -1.903    -1.582    -0.381
O=C1CNCC(=O)N1
8    -2.246    -0.970    -0.013
6    -1.223    -0.332    -0.019
6    -1.187     1.156    -0.219
7     0.006     1.753     0.335
6     1.187     1.152    -0.272
6     1.211    -0.335    -0.022
8     2.249    -0.971     0.008
7     0.001    -0.943     0.127
O=C1CNC(O1)(C)C
8     2.353     0.541    -0.004
6     1.242     0.087     0.021
6     0.868    -1.373    -0.003
7    -0.591    -1.315    -0.073
6    -1.086     0.085    -0.007
8     0.145     0.855     0.084
6    -1.886     0.360     1.252
6    -1.776     0.515    -1.283
O=C1CC[NH+]=C(N1)[S-]
8    -2.457     1.311    -0.071
6    -1.575     0.490     0.047
6    -1.817    -0.934     0.430
6    -0.860    -1.837    -0.272
7     0.489    -1.340    -0.049
6     0.810    -0.065    -0.045
7    -0.237     0.845    -0.153
16     2.405     0.441     0.064
O=C1CCOC1(C)C
8     1.891    -0.820    -0.009
6     0.702    -0.623    -0.006
6    -0.401    -1.695    -0.027
6    -1.707    -0.874     0.059
8    -1.325     0.437    -0.412
6     0.011     0.736     0.028
6     0.640     1.705    -0.957
6     0.002     1.259     1.465
O=C1CCNC[C@H]1C
8     1.742    -1.181     0.221
6     0.664    -0.679    -0.013
6    -0.603    -1.471     0.067
6    -1.829    -0.726    -0.444
7    -1.893     0.577     0.258
6    -0.679     1.440     0.334
6     0.522     0.780    -0.388
6     1.813     1.557    -0.152
O=C1CCNC[C@@H]1C
8     1.716    -1.201    -0.255
6     0.659    -0.684     0.020
6    -0.614    -1.482     0.000
6    -1.847    -0.697     0.432
7    -1.858     0.572    -0.327
6    -0.665     1.474    -0.277
6     0.533     0.775     0.404
6     1.814     1.547     0.143
O=C1CCNC(=O)N1
8     2.312     0.889     0.068
6     1.279     0.292    -0.027
6     1.170    -1.155    -0.351
6    -0.033    -1.863     0.264
7    -1.195    -1.021     0.002
6    -1.200     0.320    -0.001
8    -2.220     0.985    -0.081
7     0.047     0.944     0.112
O=C1CCC[C@H]2[C@@H]1C2
8     2.300     0.117     0.186
6     1.104    -0.032     0.023
6     0.523    -1.395    -0.275
6    -0.994    -1.514    -0.371
6    -1.713    -0.589     0.607
6    -1.296     0.853     0.447
6     0.181     1.129     0.199
6    -0.868     1.391    -0.879
O=C1CCCCCO1
8     2.241     0.294    -0.378
6     1.142     0.088     0.095
6     0.298     1.136     0.716
6    -0.869     1.582    -0.202
6    -2.065     0.629    -0.111
6    -1.718    -0.823    -0.415
6    -0.665    -1.467     0.444
8     0.670    -1.155    -0.017
O=C1CCCCCN1
8     2.347     0.133    -0.345
6     1.198    -0.025     0.069
6     0.425     1.145     0.672
6    -0.744     1.579    -0.227
6    -2.000     0.739    -0.060
6    -1.853    -0.743    -0.409
6    -0.809    -1.472     0.414
7     0.564    -1.200    -0.000
O=C1CCCCCC1
8    -2.232    -0.080     0.526
6    -1.206     0.047    -0.093
6    -0.517    -1.134    -0.775
6     0.657    -1.610     0.113
6     1.924    -0.765     0.120
6     1.761     0.682     0.582
6     0.926     1.475    -0.434
6    -0.572     1.412    -0.214
O=C1CCCC=C1C
8     1.611     1.308    -0.171
6     0.583     0.687     0.069
6    -0.724     1.380     0.430
6    -1.881     0.709    -0.358
6    -1.960    -0.774     0.035
6    -0.616    -1.444     0.013
6     0.557    -0.803     0.026
6     1.895    -1.496     0.014
O=C1CCCC(=O)N1
8    -2.240    -0.959    -0.084
6    -1.226    -0.318     0.028
6    -1.208     1.168     0.351
6    -0.058     1.857    -0.335
6     1.241     1.205     0.079
6     1.233    -0.295     0.015
8     2.247    -0.955     0.025
7     0.007    -0.915    -0.052
O=C1CCC=C(O1)C
8    -2.129     0.915     0.142
6    -1.142     0.270    -0.068
6    -1.062    -1.157    -0.484
6     0.042    -1.890     0.282
6     1.315    -1.088     0.109
6     1.264     0.223    -0.006
8     0.047     0.913     0.092
6     2.357     1.207    -0.145
O=C1CCC=C(N1)C
8    -2.206    -0.935    -0.066
6    -1.164    -0.292     0.024
6    -1.107     1.167     0.343
6     0.102     1.895    -0.231
6     1.359     1.063    -0.020
6     1.293    -0.274    -0.003
7     0.043    -0.902    -0.120
6     2.405    -1.261     0.114
O=C1CCC(O1)(C)C
8    -2.348    -0.530    -0.008
6    -1.232    -0.067    -0.014
6    -0.832     1.393     0.007
6     0.631     1.355     0.442
6     1.096    -0.044     0.007
8    -0.151    -0.845    -0.069
6     1.951    -0.746     1.037
6     1.714    -0.059    -1.377
O=C1C=CC=CC1=O
8     1.702    -1.267    -0.043
6     0.597    -0.756    -0.024
6    -0.656    -1.469     0.022
6    -1.838    -0.844     0.076
6    -1.975     0.647    -0.005
6    -0.850     1.381    -0.105
6     0.477     0.784    -0.028
8     1.484     1.459     0.091
O=C1C=CC(O1)(C)C
8     2.348     0.509     0.004
6     1.230     0.048     0.001
6     0.782    -1.362    -0.002
6    -0.542    -1.331    -0.005
6    -1.076     0.054     0.002
8     0.148     0.862     0.010
6    -1.843     0.389    -1.263
6    -1.876     0.375     1.249
O=C1C=CC(=O)C=C1
8    -2.641    -0.033     0.004
6    -1.419     0.023    -0.005
6    -0.678     1.319    -0.004
6     0.653     1.244     0.005
6     1.419    -0.023     0.005
8     2.641     0.033    -0.004
6     0.678    -1.319     0.004
6    -0.653    -1.244    -0.005
O=C1C=C([C@@H](S1)C)O
8     2.339    -0.978    -0.302
6     1.214    -0.651    -0.070
6    -0.075    -1.374    -0.209
6    -1.147    -0.618     0.050
6    -0.954     0.883     0.286
16     0.921     1.074     0.351
6    -1.400     1.677    -0.936
8    -2.413    -1.111     0.259
O=C1C(=O)C=CC1=O
8     0.008    -1.873     0.023
6    -0.002    -0.671     0.014
6    -1.212     0.218     0.007
8    -2.369    -0.166    -0.036
6    -0.690     1.574     0.034
6     0.682     1.581     0.000
6     1.210     0.228    -0.005
8     2.369    -0.160    -0.025
O=C1C(=C)CCC1=C
8    -0.004    -1.863    -0.017
6    -0.005    -0.630    -0.033
6     1.205     0.222    -0.015
6     2.415    -0.340     0.059
6     0.772     1.664    -0.040
6    -0.770     1.671     0.024
6    -1.201     0.237    -0.005
6    -2.410    -0.343     0.034
O1NCC=CC=CB1
8    -1.394    -0.641     0.509
7    -1.472     0.155    -0.694
6    -0.717     1.438    -0.494
6     0.341     1.377     0.619
6     1.534     0.744     0.466
6     1.742    -0.331    -0.560
6     0.866    -1.364    -0.492
5    -0.214    -1.322     0.659
O1C[C@@H]2[C@H](C1)OCO2
8     1.708    -0.030    -0.648
6     1.333     1.142     0.113
6     0.014     0.743     0.764
6    -0.047    -0.778     0.733
6     1.249    -1.216     0.039
8    -1.255    -1.094     0.010
6    -1.675     0.054    -0.757
8    -1.109     1.166    -0.032
O1C[C@@H]2[C@H](C1)COC2
8    -2.041     0.054     0.231
6    -1.110     1.138     0.258
6     0.021     0.764    -0.705
6    -0.023    -0.784    -0.693
6    -1.232    -1.128     0.215
6     1.324    -1.166    -0.099
8     1.756    -0.023     0.649
6     1.399     1.133    -0.149
O1COC[C@@H]2[C@H](C1)N2
8    -1.044    -1.174     0.306
6    -1.649    -0.035    -0.209
8    -1.094     1.144     0.298
6     0.037     1.634    -0.401
6     1.250     0.765    -0.379
6     1.280    -0.709    -0.414
6     0.095    -1.630    -0.403
7     1.573     0.012     0.858
O1CC[NH+]2[BH-]1OCC2
8    -1.273    -1.078    -0.083
6    -1.683    -0.017     0.746
6    -1.327     1.245    -0.051
7     0.016     0.964    -0.633
5     0.013    -0.819    -0.694
8     1.140    -1.073     0.181
6     2.038     0.017     0.205
6     1.121     1.233     0.334
O/N=C/1\CCCC=C1
8     2.598     0.419    -0.005
7     1.700    -0.654     0.122
6     0.484    -0.298    -0.061
6     0.052     1.113    -0.322
6    -1.281     1.383     0.346
6    -2.317     0.402    -0.094
6    -1.847    -1.034    -0.033
6    -0.534    -1.360     0.028
Nc1ocnc1C#N
7     0.586     2.071     0.020
6     0.593     0.741    -0.000
8     1.810     0.122    -0.031
6     1.532    -1.240    -0.011
7     0.265    -1.502     0.029
6    -0.363    -0.246     0.022
6    -1.766    -0.098     0.002
7    -2.916     0.014    -0.024
Nc1ncnc(n1)N
7    -2.292    -0.969    -0.029
6    -1.141    -0.303     0.005
7    -1.188     1.047     0.020
6     0.011     1.645     0.002
7     1.196     1.037    -0.025
6     1.134    -0.310     0.006
7    -0.007    -1.021     0.029
7     2.287    -0.978    -0.006
Nc1ncnc(c1)N
7     2.390    -0.923     0.022
6     1.214    -0.328    -0.014
7     1.199     0.990    -0.024
6    -0.002     1.595     0.015
7    -1.219     1.010     0.009
6    -1.220    -0.323     0.001
6     0.002    -1.085    -0.009
7    -2.365    -0.955    -0.001
Nc1nccc(=O)[nH]1
7    -2.180     1.179    -0.012
6    -1.145     0.375     0.010
7    -1.353    -0.941     0.001
6    -0.280    -1.738    -0.018
6     1.063    -1.233     0.017
6     1.242     0.193     0.006
8     2.344     0.774    -0.016
7     0.102     0.940     0.017
Nc1nc[nH]c(=O)c1
7     2.373    -1.036    -0.021
6     1.193    -0.392     0.009
7     1.287     0.980    -0.004
6     0.169     1.648    -0.010
7    -1.072     1.081     0.013
6    -1.216    -0.336     0.012
8    -2.367    -0.797    -0.027
6    -0.012    -1.053     0.040
Nc1cscc1C#N
7    -0.879    -2.090     0.031
6    -0.082    -1.015    -0.027
6     1.333    -1.076    -0.023
16     2.016     0.524     0.004
6     0.482     1.263     0.022
6    -0.563     0.332    -0.014
6    -1.960     0.606    -0.002
7    -3.060     0.797    -0.004
Nc1cnnc(n1)N
7     2.375     0.895     0.061
6     1.202     0.282    -0.028
6     1.083    -1.150    -0.039
7    -0.114    -1.699     0.013
7    -1.231    -0.947     0.030
6    -1.070     0.386    -0.021
7     0.105     1.033    -0.054
7    -2.177     1.131     0.025
Nc1cn[nH+]c(n1)N
7    -2.321    -0.963     0.014
6    -1.163    -0.336    -0.009
6    -1.123     1.117    -0.018
7     0.012     1.734     0.001
7     1.121     0.960     0.014
6     1.101    -0.382     0.011
7    -0.052    -1.060    -0.007
7     2.256    -1.014    -0.009
Nc1ccncc1Br
7     0.361     2.257     0.017
6     0.961     1.043    -0.009
6     2.384     0.966    -0.016
6     2.976    -0.281    -0.005
7     2.299    -1.444     0.004
6     0.970    -1.367     0.011
6     0.292    -0.173     0.012
35    -1.606    -0.171    -0.003
Nc1ccnc(n1)N
7     2.370     0.906    -0.026
6     1.200     0.233    -0.000
6     1.149    -1.177     0.042
6    -0.106    -1.713     0.010
7    -1.245    -0.988    -0.048
6    -1.087     0.339    -0.004
7     0.090     0.990     0.013
7    -2.207     1.081     0.020
Nc1ccnc(n1)C
7     2.336     0.902    -0.003
6     1.185     0.242     0.009
6     1.113    -1.181     0.003
6    -0.146    -1.683     0.000
7    -1.280    -0.974    -0.005
6    -1.116     0.359    -0.002
7     0.058     0.986    -0.006
6    -2.336     1.198     0.006
Nc1ccccc1[NH3+]
7    -1.671    -1.471    -0.030
6    -0.513    -0.724     0.020
6     0.740    -1.378     0.028
6     1.911    -0.621    -0.006
6     1.831     0.743    -0.019
6     0.627     1.412    -0.004
6    -0.524     0.682     0.008
7    -1.822     1.374     0.007
Nc1ccccc1O
7     1.724    -1.395    -0.024
6     0.489    -0.725     0.030
6    -0.718    -1.395     0.016
6    -1.888    -0.679    -0.014
6    -1.918     0.696    -0.013
6    -0.711     1.369     0.004
6     0.473     0.673     0.007
8     1.698     1.267    -0.002
Nc1ccccc1N
7    -1.841     1.329    -0.013
6    -0.571     0.691     0.014
6     0.596     1.425     0.004
6     1.831     0.773     0.003
6     1.927    -0.610    -0.011
6     0.765    -1.359    -0.001
6    -0.494    -0.735     0.004
7    -1.635    -1.488     0.002
Nc1ccccc1I
7     0.973    -2.225     0.021
6     1.537    -0.995     0.005
6     2.927    -0.847    -0.017
6     3.525     0.388    -0.037
6     2.744     1.554     0.007
6     1.358     1.421     0.034
6     0.764     0.189     0.029
53    -1.324     0.084    -0.004
Nc1ccccc1F
7    -1.503     1.630    -0.038
6    -0.385     0.816     0.031
6     0.915     1.342     0.026
6     2.026     0.514    -0.006
6     1.847    -0.850    -0.016
6     0.592    -1.418    -0.015
6    -0.484    -0.562     0.010
9    -1.744    -1.102     0.009
Nc1ccccc1Cl
7    -0.467    -2.127    -0.009
6     0.285    -0.959    -0.004
6     1.693    -1.038     0.004
6     2.458     0.100     0.015
6     1.883     1.377    -0.005
6     0.474     1.434    -0.016
6    -0.286     0.298     0.001
17    -2.020     0.430     0.005
Nc1ccccc1Br
7     0.426     2.203    -0.030
6     1.028     0.999     0.013
6     2.437     0.892     0.022
6     3.048    -0.323     0.014
6     2.326    -1.509    -0.022
6     0.932    -1.425    -0.012
6     0.309    -0.202    -0.001
35    -1.590    -0.150     0.003
Nc1cccc(n1)F
7     2.313    -1.127     0.016
6     1.232    -0.325    -0.015
6     1.344     1.079    -0.003
6     0.206     1.831     0.002
6    -1.055     1.235     0.008
6    -1.016    -0.141    -0.004
7     0.035    -0.924    -0.011
9    -2.181    -0.815     0.005
Nc1cccc(c1)O
7    -2.402     1.062    -0.016
6    -1.235     0.332     0.018
6    -1.273    -1.073    -0.008
6    -0.103    -1.787    -0.009
6     1.153    -1.162     0.011
6     1.169     0.241     0.008
6    -0.009     0.965     0.022
8     2.327     0.935    -0.018
Nc1cccc(c1)N
7    -2.423    -0.975     0.005
6    -1.262    -0.345    -0.003
6    -1.211     1.094     0.019
6    -0.018     1.764    -0.001
6     1.193     1.099    -0.016
6     1.275    -0.333    -0.007
6     0.007    -1.028    -0.025
7     2.437    -0.955     0.022
Nc1cccc(c1)F
7     2.485     1.085    -0.024
6     1.284     0.330     0.024
6     1.332    -1.062     0.008
6     0.157    -1.800    -0.011
6    -1.047    -1.178    -0.002
6    -1.076     0.195     0.001
6     0.061     0.956     0.020
9    -2.282     0.818    -0.007
Nc1cccc(c1)Cl
7    -2.678    -1.465     0.043
6    -1.644    -0.506    -0.038
6    -1.978     0.862     0.026
6    -0.980     1.826     0.027
6     0.379     1.473    -0.026
6     0.693     0.115    -0.046
6    -0.303    -0.869    -0.064
17     2.357    -0.404     0.024
Nc1cccc(=[NH2+])[nH]1
7     2.290     1.035     0.010
6     1.199     0.287    -0.002
6     1.222    -1.136    -0.024
6    -0.008    -1.786    -0.002
6    -1.206    -1.120     0.027
6    -1.198     0.287     0.000
7    -2.299     1.023    -0.014
7     0.001     0.915     0.005
Nc1cccc(=N)[nH]1
7    -2.259    -1.101    -0.005
6    -1.195    -0.310     0.006
6    -1.257     1.079    -0.003
6    -0.088     1.796    -0.004
6     1.163     1.180     0.004
6     1.239    -0.210     0.000
7     2.330    -1.038    -0.006
7     0.047    -0.892     0.007
Nc1ccc(cc1)O
7    -2.882     0.036    -0.007
6    -1.453    -0.009    -0.031
6    -0.752    -1.205     0.007
6     0.651    -1.239     0.026
6     1.356    -0.019     0.018
6     0.660     1.205     0.038
6    -0.736     1.186    -0.003
8     2.729     0.030    -0.036
Nc1ccc(cc1)I
7    -4.694     0.075     0.035
6    -3.309     0.035    -0.021
6    -2.531     1.191    -0.008
6    -1.169     1.133    -0.012
6    -0.487    -0.086    -0.003
6    -1.274    -1.230    -0.000
6    -2.652    -1.190    -0.017
53     1.599     0.006     0.002
Nc1ccc(cc1)Cl
7    -3.352     0.025     0.054
6    -2.005    -0.009     0.006
6    -1.289    -1.234    -0.020
6     0.120    -1.195    -0.040
6     0.789    -0.004    -0.021
6     0.089     1.197    -0.036
6    -1.276     1.193    -0.027
17     2.534     0.007     0.025
Nc1ccc(cc1)Br
7    -4.129     0.053    -0.001
6    -2.762    -0.022    -0.021
6    -2.043    -1.249    -0.001
6    -0.629    -1.203     0.017
6     0.022    -0.006     0.022
6    -0.652     1.194     0.028
6    -2.034     1.184    -0.012
35     1.941     0.006    -0.005
Nc1cc[nH]c(=[NH2+])n1
7    -2.334     0.951    -0.009
6    -1.190     0.279    -0.004
6    -1.188    -1.153     0.014
6     0.032    -1.745    -0.006
7     1.168    -1.004    -0.005
6     1.130     0.335     0.000
7     2.253     1.008    -0.002
7    -0.045     1.004     0.011
Nc1cc[nH]c(=O)n1
7     2.340     0.995    -0.023
6     1.227     0.288    -0.003
6     1.231    -1.128    -0.007
6     0.058    -1.763     0.005
7    -1.116    -1.072     0.001
6    -1.108     0.321     0.001
8    -2.191     0.924    -0.025
7     0.072     0.978     0.053
Nc1cc[nH+]c(n1)[O-]
7    -2.323    -1.030    -0.002
6    -1.208    -0.289    -0.007
6    -1.260     1.136     0.005
6    -0.079     1.771    -0.002
7     1.112     1.073    -0.000
6     1.103    -0.310     0.003
7    -0.065    -0.972     0.009
8     2.200    -0.918    -0.004
Nc1cc[nH+]c(n1)N
7     2.325    -0.960     0.002
6     1.189    -0.281    -0.003
6     1.184     1.159     0.033
6    -0.030     1.771    -0.004
7    -1.168     1.004    -0.022
6    -1.113    -0.350    -0.009
7     0.049    -1.009    -0.026
7    -2.262    -1.006     0.031
Nc1cc[nH+]c(n1)C
7    -2.299    -0.957     0.014
6    -1.167    -0.268     0.003
6    -1.137     1.155    -0.015
6     0.084     1.735    -0.009
7     1.200     0.982     0.023
6     1.122    -0.370     0.002
7    -0.020    -0.996    -0.018
6     2.402    -1.121    -0.003
Nc1cc(n[nH]1)C#N
7    -2.825     0.693     0.009
6    -1.547     0.272    -0.004
6    -0.354     0.981    -0.007
6     0.644    -0.028     0.002
7     0.150    -1.249     0.008
7    -1.208    -1.039    -0.010
6     2.065     0.182     0.001
7     3.189     0.389     0.000
Nc1c(cn[nH]1)C#N
7    -0.270    -2.117     0.010
6    -0.525    -0.783    -0.007
6     0.337     0.293     0.010
6    -0.489     1.430     0.016
7    -1.757     1.119    -0.005
7    -1.771    -0.269    -0.012
6     1.744     0.259    -0.002
7     2.883     0.240    -0.008
NC1=NC(=O)C(=C)S1
7    -2.501    -0.803    -0.006
6    -1.232    -0.476    -0.005
7    -0.249    -1.360     0.038
6     0.966    -0.753     0.008
8     2.032    -1.381    -0.032
6     0.898     0.746     0.016
6     1.969     1.554     0.015
16    -0.786     1.232    -0.011
NC1=C(CCS1)C#N
7     0.133    -2.021     0.067
6    -0.173    -0.721    -0.016
6     0.667     0.355    -0.066
6    -0.008     1.699    -0.208
6    -1.445     1.468     0.322
16    -1.876    -0.276    -0.062
6     2.067     0.205    -0.005
7     3.211     0.075     0.052
N=c1cccccc1
7     2.568    -0.047    -0.069
6     1.266    -0.096    -0.002
6     0.646     1.281     0.073
6    -0.718     1.568     0.017
6    -1.847     0.744    -0.048
6    -1.944    -0.628    -0.045
6    -0.874    -1.520     0.030
6     0.475    -1.294     0.055
N=c1[cH-]cc(cc1)N
7     2.728     0.032    -0.045
6     1.432    -0.070     0.029
6     0.715     1.196    -0.013
6    -0.618     1.227     0.032
6    -1.433     0.019     0.078
6    -0.698    -1.229    -0.001
6     0.611    -1.243     0.014
7    -2.735     0.053    -0.074
N=C1NCCCCN1
7     2.538     0.034    -0.023
6     1.187    -0.072    -0.000
7     0.587     1.093     0.217
6    -0.721     1.531    -0.287
6    -1.910     0.773     0.245
6    -1.952    -0.651    -0.281
6    -0.837    -1.496     0.312
7     0.503    -1.200    -0.184
N=C1NC(=O)C(=O)N1
7    -2.694     0.014     0.002
6    -1.441    -0.065     0.009
7    -0.559    -1.166    -0.013
6     0.750    -0.743     0.006
8     1.742    -1.429     0.001
6     0.697     0.776     0.010
8     1.654     1.508    -0.004
7    -0.631     1.087    -0.008
N=C1NC(=O)C(=C)S1
7    -2.526    -0.838    -0.156
6    -1.338    -0.433     0.009
7    -0.259    -1.309     0.110
6     1.009    -0.752     0.037
8     2.031    -1.401    -0.018
6     0.908     0.733    -0.009
6     2.014     1.489    -0.131
16    -0.768     1.248     0.064
N=C1C=CC(O1)(C)C
7     2.451     0.534    -0.007
6     1.245     0.085    -0.033
6     0.848    -1.290     0.039
6    -0.487    -1.373     0.071
6    -1.051     0.030     0.012
8     0.158     0.873    -0.121
6    -1.714     0.485     1.304
6    -1.910     0.276    -1.224
N=C1C=CC(=O)C=C1
7     2.765     0.033     0.060
6     1.473    -0.040     0.005
6     0.689    -1.276    -0.030
6    -0.641    -1.250    -0.042
6    -1.394     0.012     0.008
8    -2.613     0.028     0.049
6    -0.603     1.248    -0.025
6     0.732     1.229    -0.052
N=C1C=CC(=N)C=C1
7    -2.729    -0.004    -0.000
6    -1.433     0.059    -0.003
6    -0.713    -1.213     0.004
6     0.623    -1.275    -0.004
6     1.433    -0.059     0.003
7     2.729     0.004     0.000
6     0.713     1.213    -0.004
6    -0.623     1.275     0.004
N1[BH-]=[NH+]C2=C1[NH+]=[BH-]N2
7    -1.281    -1.172    -0.010
5    -2.153    -0.005     0.011
7    -1.275     1.177     0.014
6    -0.001     0.697    -0.017
6    -0.003    -0.698    -0.012
7     1.281    -1.175     0.014
5     2.162     0.001     0.010
7     1.272     1.174    -0.008
N1C[C@H]2[C@@H](C1)CCN2
7    -1.741    -0.053     0.669
6    -1.153    -1.279     0.097
6     0.089    -0.762    -0.654
6    -0.045     0.772    -0.671
6    -1.483     1.043    -0.273
6     0.980     1.261     0.339
6     2.062     0.214     0.348
7     1.355    -1.018     0.028
N1C[C@@H]2[C@H](C1)CON2
7     1.932     0.012    -0.627
6     1.418     1.135     0.162
6     0.011     0.745     0.662
6     0.033    -0.798     0.639
6     1.402    -1.190     0.062
6    -1.176    -1.159    -0.249
8    -2.023    -0.022    -0.152
7    -1.069     1.101    -0.294
N1C[C@@H]2[C@H](C1)CCN2
7     1.820    -0.199    -0.582
6     1.521     0.977     0.288
6     0.072     0.746     0.704
6    -0.124    -0.778     0.715
6     0.888    -1.320    -0.306
6    -1.586    -0.966     0.301
6    -1.835     0.156    -0.704
7    -0.909     1.216    -0.274
N1CNCNCNC1
7    -0.180    -1.291    -0.430
6     1.074    -1.332     0.313
7     1.957    -0.232    -0.051
6     1.463     1.155    -0.212
7     0.180     1.291     0.430
6    -1.074     1.332    -0.313
7    -1.957     0.232     0.051
6    -1.463    -1.155     0.212
N1CC=C2[C@H](C1)CC2
7     1.877     0.590    -0.156
6     1.817    -0.842     0.268
6     0.432    -1.473     0.068
6    -0.574    -0.677    -0.268
6    -0.581     0.808    -0.406
6     0.693     1.417     0.160
6    -1.899     0.783     0.408
6    -2.077    -0.704    -0.048
N#[N+]c1ccccc1
7    -2.892     0.061     0.049
7    -1.826    -0.067    -0.014
6    -0.410    -0.064    -0.042
6     0.171     1.192    -0.028
6     1.550     1.237     0.003
6     2.276     0.076     0.039
6     1.647    -1.163     0.024
6     0.270    -1.272    -0.037
N#Cc1csc(c1)C
7     3.473     0.254     0.009
6     2.340     0.147    -0.007
6     0.910     0.026    -0.001
6     0.296    -1.206    -0.016
16    -1.423    -1.001     0.005
6    -1.284     0.729     0.011
6     0.012     1.129    -0.003
6    -2.527     1.552    -0.008
N#Cc1cncnc1
7    -3.109     0.008    -0.020
6    -1.959    -0.015     0.005
6    -0.525    -0.021     0.030
6     0.188     1.189     0.008
7     1.513     1.212    -0.006
6     2.127     0.023    -0.012
7     1.556    -1.190    -0.009
6     0.215    -1.210     0.010
N#Cc1ccncc1
7     3.103     0.000    -0.000
6     1.957     0.000     0.000
6     0.516     0.000    -0.000
6    -0.171     1.217    -0.001
6    -1.569     1.150     0.001
7    -2.241    -0.000    -0.000
6    -1.568    -1.150    -0.001
6    -0.170    -1.217     0.001
N#Cc1cccnc1
7     3.066    -0.040    -0.027
6     1.928    -0.036    -0.004
6     0.493     0.010     0.022
6    -0.140     1.252     0.018
6    -1.516     1.257     0.010
6    -2.210     0.060    -0.042
7    -1.602    -1.130    -0.015
6    -0.263    -1.178     0.046
N#Cc1ccccn1
7     3.029     0.041    -0.029
6     1.881     0.043     0.010
6     0.429     0.048     0.022
6    -0.262     1.258     0.021
6    -1.651     1.199    -0.008
6    -2.272    -0.039    -0.028
6    -1.487    -1.198    -0.005
7    -0.144    -1.167     0.018
N#Cc1ccccc1
7    -3.071    -0.011     0.077
6    -1.925     0.010    -0.020
6    -0.487     0.015    -0.072
6     0.218    -1.191    -0.058
6     1.591    -1.206     0.022
6     2.347    -0.015     0.073
6     1.606     1.196     0.014
6     0.233     1.204    -0.047
N#Cc1cccc[nH+]1
7     3.032     0.073    -0.014
6     1.897    -0.029     0.008
6     0.449    -0.003     0.008
6    -0.208     1.209     0.004
6    -1.587     1.236     0.005
6    -2.272     0.037    -0.015
6    -1.561    -1.149    -0.007
7    -0.217    -1.189     0.012
N#Cc1cc[nH+]cc1
7    -3.057     0.011    -0.036
6    -1.912    -0.003     0.007
6    -0.546    -0.000     0.027
6     0.174     1.159     0.037
6     1.556     1.143    -0.010
7     2.205     0.008    -0.038
6     1.546    -1.139    -0.001
6     0.175    -1.182     0.027
N#C[C@@H]1CNC(=O)C1
7     2.396    -0.997     0.554
6     1.736    -0.299    -0.069
6     0.829     0.619    -0.790
6     0.230     1.600     0.300
7    -0.856     0.783     0.811
6    -1.273    -0.206    -0.018
8    -2.167    -1.001     0.212
6    -0.430    -0.131    -1.297
N#C[C@@H]1CCCC1=O
7    -2.742    -0.308     0.239
6    -1.650    -0.376    -0.072
6    -0.246    -0.440    -0.527
6     0.566    -1.565     0.131
6     2.023    -1.079     0.034
6     1.947     0.442     0.212
6     0.526     0.821    -0.078
8     0.025     1.919     0.015
N#CC=C1NCCN1
7    -3.241     0.472     0.045
6    -2.254    -0.118     0.002
6    -1.040    -0.931    -0.022
6     0.227    -0.344    -0.067
7     0.547     0.969    -0.079
6     1.987     1.172     0.069
6     2.580    -0.226     0.002
7     1.406    -1.059     0.048
N#CC=C(C#N)C#N
7    -2.940    -0.474     0.017
6    -1.851    -0.753    -0.016
6    -0.399    -1.196    -0.012
6     0.498    -0.206     0.003
6     0.064     1.178     0.005
7    -0.225     2.279    -0.007
6     1.881    -0.458     0.005
7     3.000    -0.574     0.003
N#CC1CCNCC1
7     2.425    -0.056    -0.842
6     1.626     0.043    -0.022
6     0.562     0.121     1.025
6    -0.272    -1.170     0.916
6    -1.009    -1.252    -0.411
7    -1.901    -0.105    -0.588
6    -1.131     1.140    -0.580
6    -0.386     1.307     0.740
N#CC1CCCCC1
7     2.418    -0.111     0.798
6     1.580     0.101     0.047
6     0.502     0.280    -0.945
6    -0.484     1.441    -0.610
6    -1.289     1.075     0.656
6    -1.964    -0.288     0.636
6    -0.930    -1.365     0.315
6    -0.234    -1.115    -1.032
N#CC1=CO[H][O]=C1
7    -2.868     0.013    -0.045
6    -1.739    -0.025     0.007
6    -0.325    -0.027     0.031
6     0.398    -1.227     0.072
8     1.693    -1.196    -0.048
1     1.905    -0.042    -0.050
8     1.660     1.227    -0.027
6     0.385     1.226     0.047
N#C/N=C\1/NCCS1
7     3.139     0.424    -0.044
6     2.186    -0.218    -0.002
7     1.161    -1.063     0.025
6    -0.038    -0.559     0.013
7    -1.124    -1.355     0.004
6    -2.419    -0.691    -0.021
6    -2.216     0.781    -0.056
16    -0.456     1.128     0.031
Ic1cccc(c1)I
53    -3.001     0.385    -0.010
6    -1.193    -0.676     0.072
6    -1.215    -2.058    -0.001
6     0.002    -2.703    -0.040
6     1.207    -2.052    -0.025
6     1.202    -0.669     0.061
6    -0.009     0.024     0.127
53     3.002     0.385    -0.009
Ic1ccc(cc1)I
53     3.455    -0.001     0.000
6     1.363     0.012    -0.009
6     0.696     1.216    -0.003
6    -0.680     1.198     0.003
6    -1.363    -0.012     0.009
6    -0.696    -1.216     0.003
6     0.680    -1.198    -0.004
53    -3.455     0.001    -0.000
Ic1ccc(=N)[nH]c1
53     1.608     0.011     0.001
6    -0.479    -0.024    -0.002
6    -1.165    -1.246    -0.001
6    -2.526    -1.279    -0.011
6    -3.272    -0.074     0.003
7    -4.608     0.104     0.013
7    -2.548     1.075    -0.008
6    -1.201     1.132    -0.006
I[I-][n+]1ccccc1
53    -2.558     0.003     0.029
53     0.215    -0.005    -0.039
7     2.692    -0.005    -0.085
6     3.368    -1.149    -0.033
6     4.742    -1.188     0.075
6     5.427     0.016     0.128
6     4.724     1.210     0.065
6     3.359     1.137    -0.029
Fc1ccccc1F
9     1.540    -1.325    -0.004
6     0.361    -0.696     0.005
6    -0.820    -1.416     0.011
6    -1.994    -0.681    -0.011
6    -1.988     0.696    -0.015
6    -0.799     1.418     0.019
6     0.349     0.691     0.014
9     1.552     1.317    -0.010
Fc1ccccc1Cl
9     0.468    -1.960     0.001
6    -0.315    -0.862    -0.014
6    -1.678    -1.011     0.004
6    -2.471     0.118     0.012
6    -1.911     1.389     0.005
6    -0.523     1.516    -0.010
6     0.270     0.384    -0.017
17     1.994     0.530     0.007
Fc1ccccc1Br
9    -0.436     2.019     0.038
6    -1.055     0.868    -0.001
6    -2.412     0.844    -0.042
6    -3.066    -0.389    -0.043
6    -2.294    -1.551     0.030
6    -0.928    -1.507     0.042
6    -0.289    -0.288     0.014
35     1.613    -0.176    -0.009
Fc1cccc(c1)F
9     2.348     0.883    -0.006
6     1.170     0.217     0.004
6     1.208    -1.162     0.012
6     0.007    -1.849     0.007
6    -1.198    -1.168    -0.020
6    -1.175     0.213    -0.011
6    -0.004     0.966     0.003
9    -2.354     0.876     0.009
Fc1cccc(c1)Cl
9    -2.591     1.214    -0.006
6    -1.554     0.336    -0.005
6    -1.829    -1.015     0.007
6    -0.763    -1.896     0.004
6     0.535    -1.439    -0.010
6     0.767    -0.074    -0.001
6    -0.263     0.839     0.018
17     2.441     0.450    -0.001
Fc1cccc(c1)Br
9     3.059     1.425     0.006
6     2.237     0.403    -0.004
6     2.679    -0.922     0.003
6     1.672    -1.883    -0.003
6     0.318    -1.591     0.004
6    -0.051    -0.260    -0.004
6     0.900     0.750    -0.012
35    -1.893     0.188     0.001
Fc1ccc(cc1)F
9    -2.712     0.000    -0.007
6    -1.362    -0.005     0.006
6    -0.692     1.224     0.002
6     0.696     1.214     0.003
6     1.351    -0.014     0.001
6     0.702    -1.227     0.001
6    -0.687    -1.209     0.004
9     2.706     0.011    -0.005
Fc1ccc(cc1)Cl
9    -3.173    -0.013    -0.011
6    -1.811    -0.014    -0.006
6    -1.151    -1.206     0.011
6     0.228    -1.173     0.008
6     0.908     0.028     0.019
6     0.216     1.240     0.023
6    -1.165     1.191    -0.006
17     2.640    -0.015    -0.011
Fc1ccc(cc1)Br
9     3.930     0.041     0.013
6     2.577     0.017     0.011
6     1.973    -1.213    -0.000
6     0.550    -1.257    -0.024
6    -0.145    -0.053    -0.018
6     0.516     1.168    -0.026
6     1.894     1.212    -0.002
35    -2.042     0.009     0.006
F[B-]1(F)OC=C[CH+]O1
9    -1.781    -0.003    -0.851
5    -0.680     0.011    -0.027
9    -1.126     0.000     1.323
8     0.099    -1.212    -0.259
6     1.420    -1.201    -0.058
6     2.097    -0.012     0.089
6     1.424     1.208    -0.064
8     0.104     1.212    -0.257
F[B-]1(F)OC=CC=[NH+]1
9    -1.172     0.038     1.308
5    -0.713     0.028    -0.013
9    -1.785    -0.005    -0.888
8     0.108    -1.179    -0.233
6     1.417    -1.197    -0.042
6     2.121    -0.021     0.093
6     1.458     1.202    -0.104
7     0.154     1.295    -0.248
F[B-]1(F)NN=CN=[NH+]1
9     1.605    -0.057    -1.124
5     0.798     0.004    -0.002
9     1.575     0.060     1.146
7    -0.142     1.248    -0.059
7    -1.452     1.196    -0.029
6    -2.050    -0.002     0.004
7    -1.443    -1.203     0.028
7    -0.134    -1.247     0.030
F[B-]1(F)NC=CC=[NH+]1
9    -1.702     0.001    -0.984
5    -0.719     0.002    -0.007
9    -1.326    -0.007     1.237
7     0.160    -1.283    -0.159
6     1.487    -1.242    -0.054
6     2.101     0.000     0.072
6     1.481     1.245    -0.050
7     0.155     1.286    -0.151
FC1(F)C=CC1(F)F
9     1.344     1.113     0.446
6     0.767    -0.011    -0.072
9     1.351    -1.046     0.585
6     0.671    -0.102    -1.565
6    -0.680    -0.006    -1.565
6    -0.768     0.006    -0.076
9    -1.358     1.082     0.525
9    -1.331    -1.078     0.517
Cn1cncnc1=S
6    -0.538    -2.204     0.000
7     0.226    -0.944    -0.000
6     1.581    -0.986    -0.000
7     2.320     0.103    -0.000
6     1.625     1.250     0.000
7     0.325     1.406     0.000
6    -0.431     0.277     0.000
16    -2.092     0.376    -0.000
Cn1cnccc1=O
6    -1.708     1.539    -0.092
7    -0.455     0.757    -0.038
6     0.814     1.278     0.092
7     1.879     0.535     0.055
6     1.750    -0.817    -0.072
6     0.538    -1.431    -0.066
6    -0.662    -0.626     0.003
8    -1.797    -1.088     0.087
Cn1ccncc1=O
6    -1.837     1.426     0.009
7    -0.554     0.715     0.006
6     0.624     1.397    -0.005
6     1.801     0.735    -0.014
7     1.855    -0.634     0.006
6     0.725    -1.309     0.013
6    -0.596    -0.668    -0.004
8    -1.677    -1.257    -0.011
Cn1c(C)n[nH]c1=S
6    -0.212    -2.084    -0.007
7    -0.384    -0.631     0.018
6    -1.570     0.047    -0.006
6    -2.902    -0.606    -0.001
7    -1.367     1.336    -0.016
7     0.015     1.493     0.009
6     0.629     0.298     0.020
16     2.278    -0.081    -0.007
Clc1ncnc(n1)Cl
17    -2.582    -0.787     0.004
6    -1.091     0.084    -0.002
7    -1.182     1.387     0.015
6     0.002     2.031     0.007
7     1.186     1.392    -0.015
6     1.096     0.081    -0.016
7     0.002    -0.671    -0.030
17     2.577    -0.790     0.011
Clc1ncnc(c1)Cl
17     2.686     0.770     0.010
6     1.157    -0.050    -0.011
7     1.196    -1.370    -0.015
6    -0.006    -1.972     0.006
7    -1.204    -1.373     0.016
6    -1.154    -0.043    -0.010
6    -0.003     0.707    -0.028
17    -2.680     0.774     0.004
Clc1ncccc1Cl
17    -1.170    -1.662     0.032
6     0.189    -0.659    -0.014
7     1.353    -1.244    -0.050
6     2.454    -0.474    -0.083
6     2.438     0.904     0.052
6     1.183     1.500     0.085
6     0.062     0.763     0.036
17    -1.508     1.464    -0.038
Clc1cncnc1C
17     2.097     0.389     0.010
6     0.385     0.326    -0.012
6    -0.458     1.400    -0.011
7    -1.864     1.288    -0.016
6    -2.348     0.051     0.020
7    -1.599    -1.053     0.021
6    -0.267    -0.972    -0.009
6     0.537    -2.225    -0.022
Clc1cncc(c1)Cl
17    -2.732    -0.752     0.001
6    -1.173     0.000     0.016
6    -1.135     1.385     0.047
7     0.003     2.080     0.004
6     1.140     1.395    -0.038
6     1.178     0.007    -0.059
6     0.005    -0.755    -0.044
17     2.726    -0.758     0.024
Clc1ccnc(n1)N
17     2.340    -0.315    -0.001
6     0.653     0.141    -0.009
6     0.326     1.463     0.027
6    -1.059     1.737     0.024
7    -1.969     0.743    -0.043
6    -1.503    -0.507    -0.017
7    -0.192    -0.879    -0.012
7    -2.404    -1.496     0.036
Clc1ccnc(n1)Cl
17     2.631    -0.754    -0.012
6     1.140     0.139     0.027
6     1.170     1.504     0.052
6    -0.138     2.138    -0.020
7    -1.268     1.399    -0.029
6    -1.074     0.092    -0.012
7     0.038    -0.623     0.002
17    -2.517    -0.865     0.007
Clc1ccn[nH]c1=O
17     2.089    -0.392     0.024
6     0.376    -0.386    -0.032
6    -0.370    -1.529    -0.055
6    -1.790    -1.331    -0.004
7    -2.387    -0.189     0.040
7    -1.602     0.904     0.024
6    -0.228     0.919    -0.017
8     0.373     1.990    -0.028
Clc1ccccc1[NH3+]
17    -2.029     0.422    -0.008
6    -0.286     0.294    -0.009
6     0.470     1.436     0.017
6     1.860     1.389     0.030
6     2.471     0.118    -0.021
6     1.695    -1.033    -0.024
6     0.301    -0.971    -0.009
7    -0.446    -2.126     0.034
Clc1ccccc1I
17     1.084     2.192    -0.011
6     1.559     0.524     0.004
6     2.907     0.227     0.037
6     3.330    -1.083     0.011
6     2.410    -2.115    -0.021
6     1.052    -1.819    -0.013
6     0.635    -0.495    -0.018
53    -1.428    -0.162     0.003
Clc1ccccc1Cl
17     1.359     1.563     0.023
6    -0.129     0.711    -0.027
6    -1.360     1.389    -0.048
6    -2.546     0.679    -0.024
6    -2.520    -0.698     0.040
6    -1.316    -1.394     0.040
6    -0.132    -0.685     0.002
17     1.353    -1.563    -0.017
Clc1cccc(c1)I
17    -3.750    -1.114     0.015
6    -2.453     0.039    -0.027
6    -2.729     1.389    -0.039
6    -1.679     2.294    -0.004
6    -0.361     1.859     0.054
6    -0.112     0.485     0.003
6    -1.154    -0.425    -0.022
53     1.851    -0.223    -0.001
Clc1cccc(c1)Cl
17    -2.707     0.759     0.005
6    -1.181    -0.066    -0.019
6    -1.189    -1.444    -0.005
6     0.003    -2.124     0.000
6     1.184    -1.447     0.009
6     1.185    -0.071     0.009
6    -0.004     0.667    -0.004
17     2.708     0.760    -0.001
Clc1cccc(c1)Br
17     3.186     1.072     0.006
6     1.879    -0.071    -0.019
6     2.135    -1.424     0.004
6     1.070    -2.292     0.004
6    -0.252    -1.850     0.000
6    -0.462    -0.460     0.001
6     0.581     0.435    -0.018
35    -2.158     0.375     0.002
Clc1ccc(cn1)Cl
17     3.054    -0.023    -0.010
6     1.318    -0.032     0.003
6     0.652    -1.241     0.014
6    -0.713    -1.205     0.013
6    -1.365     0.020    -0.004
6    -0.615     1.186     0.009
7     0.729     1.142     0.016
17    -3.096     0.002    -0.008
Clc1ccc(cn1)C
17     2.445    -0.002     0.013
6     0.700     0.052    -0.012
6     0.044     1.278    -0.014
6    -1.342     1.216    -0.014
6    -2.011    -0.001     0.005
6    -1.230    -1.140    -0.012
7     0.113    -1.126    -0.019
6    -3.511    -0.086     0.030
Clc1ccc(cn1)Br
17     3.852     0.026     0.030
6     2.107    -0.024    -0.011
6     1.491    -1.273    -0.025
6     0.095    -1.301    -0.037
6    -0.578    -0.077    -0.030
6     0.150     1.108    -0.042
7     1.492     1.135    -0.031
35    -2.462     0.025     0.014
Clc1ccc(cc1)Cl
17     3.106     0.014    -0.020
6     1.371    -0.008     0.016
6     0.696    -1.230     0.032
6    -0.697    -1.223     0.009
6    -1.362    -0.006     0.008
6    -0.699     1.200     0.025
6     0.686     1.192     0.019
17    -3.105     0.011    -0.017
Clc1ccc(cc1)Br
17    -3.893    -0.023    -0.000
6    -2.156     0.014     0.000
6    -1.496     1.234    -0.002
6    -0.116     1.213     0.003
6     0.557     0.013     0.001
6    -0.108    -1.177     0.002
6    -1.479    -1.178    -0.001
35     2.449    -0.008    -0.000
Cl[Si]1(Cl)N[Si](N1)(Cl)Cl
17    -2.419     1.612    -0.005
14    -1.232    -0.000    -0.001
17    -2.406    -1.620     0.006
7    -0.002    -0.035    -1.215
14     1.232     0.000     0.001
7     0.002     0.035     1.215
17     2.406     1.620    -0.006
17     2.419    -1.612     0.005
Cc1nncnc1C
6    -1.673    -1.695    -0.047
6    -0.521    -0.738    -0.003
7     0.682    -1.278     0.033
7     1.777    -0.487     0.029
6     1.573     0.812    -0.035
7     0.390     1.446    -0.031
6    -0.680     0.671     0.000
6    -2.021     1.323     0.049
Cc1ncnc(c1)C
6     2.532     1.021     0.000
6     1.188     0.371     0.001
7     1.192    -0.975    -0.013
6     0.005    -1.571    -0.002
7    -1.201    -0.982     0.013
6    -1.190     0.360     0.008
6     0.001     1.068     0.011
6    -2.525     1.034    -0.018
Cc1nccnc1C
6     1.826    -1.471    -0.082
6     0.562    -0.702     0.001
7    -0.576    -1.375     0.052
6    -1.717    -0.686     0.055
6    -1.717     0.686    -0.055
7    -0.575     1.375    -0.052
6     0.562     0.702    -0.001
6     1.827     1.471     0.082
Cc1nccc(=O)[nH]1
6    -2.365    -1.272     0.016
6    -1.186    -0.336    -0.009
7    -1.356     0.941    -0.047
6    -0.222     1.690    -0.002
6     1.055     1.210     0.052
6     1.215    -0.216     0.017
8     2.289    -0.828    -0.041
7     0.029    -0.917     0.031
Cc1ncc(nc1)C
6    -2.856     0.094     0.005
6    -1.353     0.063    -0.006
7    -0.786    -1.143    -0.004
6     0.563    -1.234     0.004
6     1.353    -0.063     0.005
7     0.786     1.143     0.004
6    -0.563     1.234    -0.004
6     2.856    -0.094    -0.005
Cc1ncc([nH]1)C#N
6    -2.814     0.950    -0.012
6    -1.525     0.222    -0.004
7    -1.390    -1.089    -0.011
6    -0.066    -1.296     0.009
6     0.653    -0.138     0.019
7    -0.309     0.851     0.019
6     2.046     0.134    -0.002
7     3.163     0.348    -0.015
Cc1nc[nH]c(=O)c1
6    -2.514    -1.145    -0.025
6    -1.214    -0.413     0.011
7    -1.329     0.961     0.042
6    -0.203     1.635    -0.003
7     1.013     1.058    -0.044
6     1.199    -0.334    -0.002
8     2.346    -0.779     0.022
6    -0.023    -1.061    -0.009
Cc1nc[nH+]c(c1)C
6    -2.483     1.086    -0.018
6    -1.172     0.384     0.006
7    -1.220    -0.962     0.002
6    -0.064    -1.608    -0.005
7     1.137    -0.991    -0.001
6     1.211     0.361     0.012
6     0.037     1.076     0.022
6     2.568     0.978    -0.019
Cc1cncnc1Cl
6     0.553     2.248     0.002
6    -0.279     1.012    -0.004
6    -1.649     1.045     0.007
7    -2.337    -0.100    -0.003
6    -1.667    -1.250     0.001
7    -0.344    -1.414     0.005
6     0.293    -0.239    -0.013
17     1.991    -0.356     0.001
Cc1cnccc1C
6     1.790     1.606    -0.006
6     0.569     0.713    -0.005
6    -0.697     1.263     0.002
7    -1.841     0.556     0.012
6    -1.708    -0.763    -0.007
6    -0.492    -1.421    -0.009
6     0.676    -0.680    -0.003
6     2.010    -1.367     0.013
Cc1cncc(c1)N
6    -2.517    -1.167     0.019
6    -1.248    -0.353    -0.010
6    -1.203     1.047    -0.020
7    -0.025     1.720     0.007
6     1.064     1.026     0.018
6     1.188    -0.361    -0.011
6    -0.040    -1.036    -0.006
7     2.388    -0.995     0.002
Cc1cncc(c1)C
6     2.524     1.106    -0.024
6     1.211     0.379     0.004
6     1.157    -1.019    -0.014
7     0.003    -1.703    -0.009
6    -1.135    -0.993     0.016
6    -1.213     0.381     0.035
6     0.000     1.062     0.048
6    -2.548     1.071    -0.053
Cc1cncc(c1)Br
6     3.301    -1.772     0.009
6     2.304    -0.636    -0.003
6     2.714     0.702    -0.031
7     1.848     1.715    -0.003
6     0.540     1.435     0.032
6     0.062     0.156     0.011
6     0.943    -0.900     0.009
35    -1.807    -0.148    -0.003
Cc1cnc(=O)[nH]c1
6     3.004    -0.015    -0.011
6     1.499     0.006     0.011
6     0.716    -1.197     0.035
7    -0.613    -1.175    -0.029
6    -1.292    -0.002    -0.011
8    -2.528     0.032     0.007
7    -0.560     1.183     0.013
6     0.808     1.155    -0.014
Cc1ccnc(n1)N
6    -2.549    -0.971     0.013
6    -1.244    -0.231    -0.011
6    -1.160     1.171     0.020
6     0.134     1.729    -0.009
7     1.233     0.977    -0.003
6     1.051    -0.360    -0.003
7    -0.148    -0.994    -0.025
7     2.146    -1.131     0.019
Cc1ccnc(c1)C
6     2.607     0.960    -0.006
6     1.261     0.293     0.003
6     1.153    -1.091     0.000
6    -0.105    -1.636    -0.004
7    -1.241    -0.943     0.002
6    -1.137     0.395     0.007
6     0.094     1.023     0.006
6    -2.426     1.154    -0.008
Cc1ccnc([nH+]1)N
6     2.560    -0.985     0.001
6     1.280    -0.222     0.002
6     1.187     1.134    -0.010
6    -0.110     1.691     0.001
7    -1.229     0.986     0.007
6    -1.093    -0.360     0.001
7     0.128    -0.959     0.004
7    -2.178    -1.106    -0.007
Cc1ccccc1[NH3+]
6    -1.849     1.510     0.010
6    -0.559     0.739     0.015
6     0.658     1.402    -0.010
6     1.823     0.680    -0.021
6     1.854    -0.694    -0.000
6     0.670    -1.365     0.027
6    -0.507    -0.643     0.013
7    -1.793    -1.395    -0.029
Cc1ccccc1O
6    -1.745    -1.591     0.008
6    -0.481    -0.774     0.008
6     0.774    -1.357    -0.007
6     1.933    -0.614    -0.011
6     1.853     0.762     0.011
6     0.615     1.380     0.006
6    -0.555     0.620    -0.004
8    -1.797     1.182    -0.008
Cc1ccccc1N
6     1.864     1.495     0.038
6     0.563     0.744    -0.019
6    -0.679     1.367    -0.034
6    -1.883     0.674     0.014
6    -1.844    -0.690     0.026
6    -0.644    -1.359     0.001
6     0.556    -0.657    -0.032
7     1.772    -1.350     0.005
Cc1ccccc1F
6     1.567     1.760     0.011
6     0.385     0.841    -0.008
6    -0.926     1.313     0.001
6    -2.034     0.490    -0.011
6    -1.812    -0.871     0.017
6    -0.528    -1.398    -0.002
6     0.517    -0.502    -0.006
9     1.790    -1.033    -0.001
Cc1ccccc1Cl
6     0.570     2.290     0.013
6    -0.282     1.012     0.005
6    -1.689     1.076    -0.012
6    -2.471    -0.073    -0.013
6    -1.890    -1.347     0.005
6    -0.489    -1.430     0.016
6     0.280    -0.266     0.008
17     2.023    -0.428    -0.007
Cc1ccccc1C
6     1.854     1.500    -0.022
6     0.576     0.705    -0.010
6    -0.643     1.368     0.021
6    -1.839     0.673     0.023
6    -1.822    -0.710    -0.023
6    -0.611    -1.369    -0.014
6     0.595    -0.694    -0.000
6     1.891    -1.474     0.027
Cc1ccccc1Br
6     0.363    -2.358    -0.006
6     1.035    -1.011     0.011
6     2.428    -0.933    -0.003
6     3.115     0.283    -0.001
6     2.344     1.472    -0.010
6     0.959     1.397     0.006
6     0.325     0.170     0.014
35    -1.589     0.147    -0.002
Cc1cccc[n+]1[O-]
6    -1.718     1.574    -0.016
6    -0.449     0.799     0.004
6     0.800     1.372     0.014
6     1.930     0.589     0.000
6     1.826    -0.784    -0.013
6     0.565    -1.358    -0.001
7    -0.549    -0.563     0.005
8    -1.738    -1.153     0.004
Cc1cccc(n1)C
6    -2.396     1.135    -0.000
6    -1.158     0.309    -0.007
6    -1.196    -1.098     0.041
6    -0.004    -1.818    -0.003
6     1.190    -1.094    -0.029
6     1.157     0.301    -0.010
7     0.002     0.976    -0.024
6     2.404     1.126     0.036
Cc1cccc(c1)[NH3+]
6    -2.559     1.119     0.000
6    -1.282     0.314     0.000
6    -1.219    -1.087    -0.000
6    -0.013    -1.783     0.000
6     1.183    -1.078    -0.000
6     1.137     0.312    -0.000
6    -0.060     1.000    -0.000
7     2.412     1.030     0.000
Cc1cccc(c1)O
6     2.500     1.220    -0.006
6     1.287     0.334    -0.003
6     1.334    -1.069     0.026
6     0.123    -1.785    -0.001
6    -1.097    -1.150    -0.022
6    -1.142     0.231    -0.003
6     0.053     0.964    -0.010
8    -2.295     0.943     0.014
Cc1cccc(c1)N
6     2.541    -1.139     0.051
6     1.264    -0.333    -0.025
6     1.274     1.076    -0.012
6     0.048     1.763     0.020
6    -1.163     1.093     0.009
6    -1.180    -0.318    -0.039
6     0.032    -0.990    -0.054
7    -2.415    -0.989     0.042
Cc1cccc(c1)I
6     3.779     1.815    -0.002
6     2.843     0.619     0.002
6     3.315    -0.675     0.038
6     2.456    -1.756     0.019
6     1.084    -1.555    -0.044
6     0.598    -0.257    -0.032
6     1.477     0.825    -0.025
53    -1.472     0.093     0.004
Cc1cccc(c1)F
6     2.567     1.242     0.054
6     1.343     0.362    -0.025
6     1.417    -1.045    -0.062
6     0.231    -1.788     0.004
6    -1.046    -1.214     0.064
6    -1.049     0.176     0.011
6     0.086     0.954    -0.018
9    -2.244     0.830    -0.018
Cc1cccc(c1)Cl
6    -2.715     1.616    -0.039
6    -1.674     0.526     0.020
6    -2.037    -0.830     0.017
6    -1.033    -1.770    -0.012
6     0.311    -1.416    -0.014
6     0.632    -0.093     0.009
6    -0.334     0.871     0.036
17     2.320     0.371    -0.006
Cc1cccc(c1)C
6     2.541     1.064     0.008
6     1.227     0.330    -0.010
6     1.193    -1.056     0.003
6    -0.004    -1.735    -0.002
6    -1.190    -1.034    -0.001
6    -1.222     0.353     0.012
6     0.010     1.035    -0.010
6    -2.555     1.043    -0.001
Cc1cccc(c1)Br
6    -3.324    -1.744     0.009
6    -2.331    -0.600     0.002
6    -2.772     0.720    -0.003
6    -1.875     1.770    -0.003
6    -0.511     1.536     0.008
6    -0.072     0.219    -0.004
6    -0.973    -0.837    -0.015
35     1.782    -0.160     0.001
Cc1cccc([o+]1)C
6     2.298     1.175    -0.020
6     1.164     0.258     0.008
6     1.213    -1.073    -0.012
6     0.061    -1.830    -0.021
6    -1.203    -1.100     0.022
6    -1.173     0.235     0.025
8    -0.013     0.914     0.033
6    -2.342     1.119    -0.047
Cc1cccc([nH+]1)C
6    -2.395     1.193     0.029
6    -1.207     0.285    -0.015
6    -1.215    -1.110    -0.044
6    -0.000    -1.776     0.000
6     1.215    -1.110     0.043
6     1.207     0.285     0.015
7     0.000     0.892    -0.000
6     2.395     1.193    -0.029
Cc1cccc(=O)o1
6     2.413    -1.155     0.022
6     1.248    -0.243    -0.014
6     1.296     1.088    -0.019
6     0.072     1.825     0.009
6    -1.115     1.184     0.011
6    -1.151    -0.233     0.007
8    -2.136    -0.941    -0.004
8     0.062    -0.911    -0.008
Cc1cccc(=O)[nH]1
6    -2.500     1.150    -0.033
6    -1.261     0.311     0.014
6    -1.308    -1.044     0.011
6    -0.120    -1.824     0.001
6     1.078    -1.159    -0.019
6     1.174     0.261    -0.000
8     2.244     0.894    -0.009
7    -0.044     0.955     0.033
Cc1ccc(cn1)O
6     2.938    -0.012     0.006
6     1.437     0.049     0.004
6     0.743     1.237    -0.003
6    -0.629     1.232    -0.007
6    -1.306     0.040    -0.002
6    -0.558    -1.147    -0.008
7     0.775    -1.121    -0.003
8    -2.649    -0.069     0.009
Cc1ccc(cc1)[NH3+]
6     2.957    -0.016     0.005
6     1.455    -0.003    -0.005
6     0.746     1.189    -0.010
6    -0.647     1.217     0.011
6    -1.337     0.014     0.004
6    -0.645    -1.182     0.004
6     0.734    -1.191    -0.003
7    -2.798    -0.025    -0.005
Cc1ccc(cc1)O
6     2.984     0.028     0.080
6     1.504     0.009    -0.006
6     0.803    -1.180    -0.031
6    -0.582    -1.229    -0.046
6    -1.316    -0.013    -0.010
6    -0.620     1.182    -0.043
6     0.747     1.189    -0.038
8    -2.643     0.011     0.069
Cc1ccc(cc1)N
6    -2.946     0.042     0.025
6    -1.448    -0.012    -0.005
6    -0.700     1.179    -0.008
6     0.642     1.158    -0.011
6     1.389    -0.028    -0.012
6     0.627    -1.194    -0.004
6    -0.760    -1.175    -0.013
7     2.741     0.026     0.024
Cc1ccc(cc1)F
6     3.071    -0.010    -0.001
6     1.557    -0.005     0.004
6     0.838    -1.177     0.000
6    -0.537    -1.195    -0.003
6    -1.196     0.016    -0.002
6    -0.540     1.220    -0.004
6     0.851     1.175     0.001
9    -2.557    -0.015     0.002
Cc1ccc(cc1)Cl
6     3.536    -0.020    -0.014
6     2.034     0.006    -0.008
6     1.316     1.210     0.015
6    -0.076     1.202     0.003
6    -0.737    -0.009     0.006
6    -0.066    -1.206     0.021
6     1.310    -1.178    -0.002
17    -2.479    -0.002    -0.007
Cc1ccc(cc1)C
6     2.914    -0.011     0.003
6     1.413     0.002    -0.006
6     0.688     1.200    -0.000
6    -0.698     1.187     0.001
6    -1.412    -0.006     0.002
6    -0.684    -1.177    -0.002
6     0.688    -1.183     0.003
6    -2.908    -0.011    -0.000
Cc1ccc(cc1)Br
6     4.296    -0.033     0.095
6     2.792     0.008    -0.011
6     2.081     1.214    -0.043
6     0.680     1.210    -0.029
6     0.006     0.003    -0.032
6     0.686    -1.201    -0.053
6     2.074    -1.181    -0.024
35    -1.896    -0.003     0.014
Cc1ccc(c[nH+]1)O
6     2.948    -0.033     0.011
6     1.464     0.042    -0.001
6     0.748     1.243    -0.002
6    -0.613     1.227    -0.007
6    -1.320     0.023    -0.002
6    -0.582    -1.157    -0.002
7     0.756    -1.095    -0.008
8    -2.647    -0.051     0.009
Cc1ccc(=O)[nH]n1
6    -2.937    -0.020    -0.005
6    -1.435     0.048    -0.004
6    -0.733     1.310    -0.005
6     0.620     1.271     0.013
6     1.342     0.022     0.005
8     2.586    -0.051    -0.011
7     0.554    -1.099     0.005
7    -0.813    -1.098     0.003
Cc1cc[nH]c(=N)c1
6    -2.620     1.006     0.022
6    -1.286     0.317    -0.011
6    -1.213    -1.088     0.008
6    -0.002    -1.693     0.004
7     1.135    -0.949    -0.008
6     1.138     0.417    -0.009
7     2.384     0.945     0.025
6    -0.119     1.046    -0.034
Cc1cc[nH+]c(c1)N
6    -2.627     1.001     0.030
6    -1.283     0.329    -0.022
6    -1.210    -1.073    -0.009
6    -0.004    -1.678     0.004
7     1.140    -0.970     0.010
6     1.166     0.382     0.001
6    -0.099     1.018    -0.026
7     2.338     0.988     0.009
Cc1cc(n(n1)C)C
6    -2.834     0.078    -0.068
6    -1.349     0.154     0.038
6    -0.450     1.259     0.054
6     0.823     0.701     0.002
7     0.648    -0.625     0.015
7    -0.666    -0.981     0.013
6     1.669    -1.656    -0.011
6     2.162     1.338    -0.047
Cc1cc(C)c[nH+]c1
6     2.534     1.078     0.015
6     1.212     0.367    -0.010
6    -0.004     1.071    -0.026
6    -1.210     0.365    -0.021
6    -2.530     1.080     0.031
6    -1.170    -1.004    -0.008
7    -0.002    -1.674     0.001
6     1.172    -1.005     0.017
Cc1c[nH+]ccc1C
6     1.810    -1.588     0.030
6     0.580    -0.711    -0.003
6    -0.685    -1.295    -0.022
7    -1.830    -0.573    -0.013
6    -1.736     0.769     0.024
6    -0.514     1.421     0.016
6     0.668     0.691    -0.009
6     2.011     1.382    -0.020
Cc1[nH]nc(c1C)C
6     2.567     0.151     0.013
6     1.101    -0.115    -0.010
7     0.596    -1.380     0.005
7    -0.742    -1.385    -0.010
6    -1.086    -0.093    -0.007
6     0.053     0.729     0.004
6     0.059     2.246    -0.009
6    -2.524     0.306     0.016
Cc1[nH]nc(c1Br)C
6    -0.678     2.610     0.008
6    -1.093     1.177    -0.014
7    -2.413     0.741    -0.006
7    -2.503    -0.658     0.016
6    -1.260    -1.074    -0.001
6    -0.361     0.048    -0.008
35     1.513    -0.049     0.001
6    -0.941    -2.529    -0.005
Cc1[nH]c(c(n1)C)C
6    -2.796    -0.070     0.012
6    -1.309     0.009    -0.004
7    -0.514    -1.101    -0.001
6     0.810    -0.672     0.003
6     0.748     0.687     0.001
7    -0.582     1.108    -0.016
6     1.873     1.666     0.010
6     1.953    -1.628    -0.003
Cc1[nH][nH]c(=O)c1C
6    -2.621     0.263     0.009
6    -1.188    -0.097     0.023
7    -0.747    -1.438     0.041
7     0.656    -1.436    -0.079
6     1.086    -0.084    -0.009
8     2.262     0.250     0.051
6    -0.109     0.722    -0.014
6    -0.075     2.215    -0.032
C[Si]1(C)N[Si](N1)(C)C
6    -2.360     1.513     0.013
14    -1.300     0.000    -0.022
6    -2.316    -1.542     0.006
7    -0.018    -0.008     1.172
14     1.300    -0.000     0.022
7     0.018     0.008    -1.172
6     2.360    -1.513    -0.013
6     2.316     1.542    -0.006
C[NH+]1CCCCCC1
6     2.461    -0.077    -0.592
7     1.362     0.213     0.390
6     0.599    -1.057     0.715
6    -0.425    -1.488    -0.334
6    -1.820    -0.922    -0.072
6    -1.972     0.575    -0.301
6    -0.908     1.437     0.374
6     0.477     1.284    -0.245
C[N+]1=COCC1(C)C
6    -1.040     1.957     0.013
7    -0.085     0.848     0.032
6     1.202     0.944    -0.017
8     1.796    -0.257    -0.001
6     0.775    -1.271     0.298
6    -0.555    -0.574    -0.002
6    -1.082    -0.873    -1.403
6    -1.594    -0.829     1.074
C[N+]1(C)CCNCC1
6    -1.355     0.017     1.418
7    -0.924     0.004    -0.014
6    -2.165    -0.015    -0.848
6    -0.118     1.239    -0.360
6     1.289     1.191     0.223
7     1.956    -0.019    -0.268
6     1.266    -1.186     0.244
6    -0.122    -1.228    -0.347
C[N+]1(C)CCCCC1
6    -2.185     0.008     0.762
7    -0.884    -0.010     0.012
6    -1.190    -0.011    -1.470
6    -0.111     1.247     0.407
6     1.288     1.257    -0.194
6     2.039     0.007     0.245
6     1.292    -1.259    -0.181
6    -0.102    -1.237     0.417
C[C@H]1[C@H](O)COC1=O
6    -0.589    -2.094    -0.540
6    -0.061    -0.948     0.353
6     1.296    -0.404    -0.076
8     1.921     0.330     0.969
6     0.919     0.605    -1.162
8    -0.397     1.102    -0.720
6    -0.939     0.260     0.176
8    -1.993     0.505     0.688
C[C@H]1[C@@H](O)CNC1=O
6     0.196    -1.948    -0.406
6     0.017    -0.747     0.519
6     1.209     0.268     0.496
8     2.339    -0.232    -0.178
6     0.656     1.561    -0.198
7    -0.792     1.345    -0.191
6    -1.178     0.086     0.079
8    -2.322    -0.359    -0.023
C[C@H]1[C@@H](C)COC1=O
6     0.025     2.207     0.210
6    -0.090     0.753     0.631
6    -1.390    -0.012     0.336
6    -1.986     0.323    -1.025
6    -0.883    -1.451     0.462
8     0.480    -1.404    -0.075
6     0.950    -0.138     0.003
8     2.054     0.142    -0.389
C[C@H]1OCCO[C@@H]1C
6    -1.700    -1.671    -0.240
6    -0.640    -0.738     0.322
8     0.606    -1.373     0.012
6     1.811    -0.622     0.220
6     1.672     0.801    -0.338
8     0.466     1.409     0.113
6    -0.687     0.681    -0.302
6    -1.883     1.501     0.172
C[C@H]1COC(O1)(C)C
6     2.244    -0.786    -0.330
6     1.390     0.109     0.549
6     0.820     1.348    -0.159
8    -0.290     0.801    -0.880
6    -0.895    -0.155    -0.010
8     0.154    -0.588     0.876
6    -1.386    -1.313    -0.845
6    -1.991     0.513     0.800
C[C@H]1COC(=O)NN1
6     1.798     0.106    -1.371
6     1.614     0.078     0.140
6     0.781     1.250     0.685
8    -0.572     1.148     0.168
6    -1.121    -0.067    -0.018
8    -2.277    -0.122    -0.414
7    -0.383    -1.164     0.209
7     1.003    -1.181     0.555
C[C@H]1CC[C@@H](CO1)O
6    -2.908    -0.027    -0.028
6    -1.457    -0.087     0.368
6    -0.760    -1.332    -0.153
6     0.746    -1.308     0.080
6     1.345     0.021    -0.333
6     0.538     1.210     0.176
8    -0.817     1.075    -0.199
8     2.691     0.069     0.116
C[C@H]1CC[C@@H](C1=O)C
6    -2.442     0.331    -0.377
6    -1.232    -0.160     0.418
6    -0.817    -1.619     0.027
6     0.725    -1.642     0.131
6     1.131    -0.257    -0.404
6     0.011     0.651     0.049
8     0.080     1.855     0.129
6     2.517     0.225    -0.015
C[C@H]1CCO[C@H](O1)C
6    -2.510     0.943    -0.149
6    -1.280     0.214     0.325
6    -1.137    -1.197    -0.219
6     0.182    -1.783     0.207
8     1.238    -0.882    -0.230
6     1.073     0.401     0.341
8    -0.136     0.994    -0.067
6     2.206     1.273    -0.110
C[C@H]1CCCC[C@H]1O
6     2.363    -0.667    -0.156
6     0.894    -0.512    -0.504
6     0.061    -1.397     0.439
6    -1.424    -1.345     0.148
6    -1.924     0.095     0.182
6    -1.135     0.971    -0.762
6     0.380     0.947    -0.488
8     0.590     1.432     0.857
C[C@H]1CCCC1(C)C
6     0.804     2.094     0.077
6    -0.039     0.880     0.404
6    -1.444     0.881    -0.197
6    -1.924    -0.506     0.169
6    -0.725    -1.389    -0.188
6     0.539    -0.504    -0.008
6     1.486    -1.023     1.079
6     1.302    -0.433    -1.337
C[C@H]1CCCC(=O)O1
6     2.332    -1.274    -0.130
6     1.276    -0.307     0.346
6     1.378     1.067    -0.309
6     0.222     1.941     0.203
6    -1.131     1.264    -0.108
6    -1.164    -0.251     0.017
8    -2.184    -0.892    -0.048
8    -0.003    -0.940     0.033
C[C@H]1CCCC(=O)C1
6     1.508    -1.367    -0.953
6     1.276    -0.713     0.402
6     1.609     0.794     0.407
6     0.639     1.579    -0.466
6    -0.790     1.381    -0.011
6    -1.155    -0.058     0.139
8    -2.194    -0.534    -0.295
6    -0.164    -0.905     0.875
C[C@H]1CCC(=O)C=C1
6    -2.442     0.047     0.894
6    -1.651    -0.063    -0.423
6    -0.785     1.217    -0.679
6     0.440     1.253     0.243
6     1.287     0.010     0.103
8     2.506     0.045     0.158
6     0.562    -1.251    -0.060
6    -0.749    -1.274    -0.288
C[C@H]1CC(=O)C=CC1
6     2.602    -1.093     0.027
6     1.321    -0.344    -0.338
6     0.083    -1.073     0.196
6    -1.212    -0.283     0.012
8    -2.283    -0.916    -0.006
6    -1.144     1.122    -0.085
6     0.049     1.811     0.003
6     1.344     1.081     0.193
C[C@@H]1[C@H](O)COC1=O
6     0.034    -2.184     0.200
6    -0.023    -0.745     0.660
6    -1.323     0.046     0.431
8    -1.869    -0.255    -0.846
6    -0.778     1.500     0.482
8     0.568     1.385    -0.107
6     1.011     0.124     0.005
8     2.110    -0.185    -0.383
C[C@@H]1[C@@H](C)COC1=O
6     0.069    -2.205    -0.173
6    -0.168    -0.768     0.267
6    -1.297     0.061    -0.402
6    -2.650    -0.226     0.240
6    -0.798     1.481    -0.009
8     0.656     1.386    -0.044
6     1.039     0.092     0.086
8     2.201    -0.212     0.039
C[C@@H]1N=CCOC1=O
6    -1.086    -1.896     0.531
6    -0.323    -0.961    -0.409
7     1.093    -1.219    -0.211
6     1.863    -0.264     0.021
6     1.529     1.191     0.171
8     0.104     1.415     0.152
6    -0.788     0.455    -0.118
8    -1.959     0.760    -0.115
C[C@@H]1C[C@@H]2C[C@H]1C=C2
6     2.513    -0.179     0.023
6     1.091    -0.170    -0.533
6     0.444     1.243    -0.506
6    -0.884     1.025     0.309
6    -0.345     0.063     1.368
6     0.083    -0.989     0.344
6    -1.159    -1.088    -0.486
6    -1.743     0.096    -0.518
C[C@@H]1COC(=O)C=C1
6     2.108    -0.188    -1.185
6     1.643     0.048     0.261
6     0.782    -1.070     0.802
8    -0.494    -1.113     0.091
6    -1.166     0.068    -0.039
8    -2.324     0.003    -0.406
6    -0.471     1.306     0.223
6     0.857     1.314     0.358
C[C@@H]1CNS(=O)(=O)O1
6     2.871    -0.770     0.153
6     1.623    -0.119    -0.377
6     1.377     1.303     0.108
7    -0.089     1.413     0.109
16    -0.852    -0.055    -0.006
8    -1.403    -0.248    -1.297
8    -1.681    -0.315     1.122
8     0.463    -0.874     0.178
C[C@@H]1CNC[C@@H]([NH2+]1)C
6    -2.466    -1.122    -0.115
6    -1.248    -0.337     0.329
6    -1.217     1.052    -0.267
7    -0.010     1.734     0.167
6     1.224     1.064    -0.221
6     1.258    -0.340     0.332
7     0.000    -1.044    -0.095
6     2.460    -1.122    -0.140
C[C@@H]1CNC[C@@H](C1)C
6     2.540    -1.079     0.173
6     1.267    -0.364    -0.348
6     1.185     0.999     0.258
7     0.004     1.748    -0.183
6    -1.215     1.037     0.258
6    -1.271    -0.380    -0.317
6     0.006    -1.140     0.033
6    -2.515    -1.111     0.156
C[C@@H]1CNC(=O)OC1
6    -2.997     0.094    -0.074
6    -1.501    -0.018    -0.328
6    -0.885    -1.275     0.263
7     0.584    -1.221     0.004
6     1.304    -0.042    -0.018
8     2.503    -0.005    -0.107
8     0.646     1.122     0.068
6    -0.796     1.177     0.204
C[C@@H]1CC[C@H](CO1)O
6     2.905    -0.018     0.062
6     1.452     0.078    -0.363
6     0.779     1.338     0.161
6    -0.718     1.318    -0.137
6    -1.345     0.020     0.355
6    -0.571    -1.165    -0.191
8     0.803    -1.079     0.172
8    -2.681    -0.101    -0.086
C[C@@H]1CCC[C@H](C1)O
6    -2.683    -0.588     0.010
6    -1.228    -0.237     0.288
6    -0.988     1.258     0.167
6     0.476     1.614     0.334
6     1.362     0.883    -0.683
6     1.186    -0.632    -0.520
6    -0.298    -0.984    -0.661
8     1.631    -0.986     0.799
C[C@@H]1CCC[C@@H](N1)C
6     1.635     1.200    -0.819
6     1.251     0.365     0.434
6     1.275    -1.144     0.149
6     0.057    -1.557    -0.646
6    -1.194    -1.206     0.125
6    -1.305     0.310     0.387
7    -0.040     0.783     1.008
6    -1.671     1.119    -0.805
C[C@@H]1CCC[C@@H](C1)O
6    -2.576    -1.171    -0.133
6    -1.353    -0.368     0.316
6    -1.386     1.051    -0.222
6    -0.146     1.838     0.177
6     1.166     1.158    -0.233
6     1.175    -0.256     0.325
6    -0.038    -1.039    -0.099
8     2.371    -0.911    -0.098
C[C@@H]1CCCCC1=O
6     2.080    -1.244     0.079
6     0.678    -0.748     0.414
6    -0.423    -1.483    -0.369
6    -1.807    -0.971     0.017
6    -1.983     0.532    -0.243
6    -0.858     1.321     0.479
6     0.499     0.729     0.144
8     1.362     1.400    -0.392
C[C@@H]1CCCC1(C)C
6    -0.503     2.086     0.162
6    -0.338     0.775    -0.603
6    -1.651    -0.062    -0.546
6    -1.452    -1.137     0.441
6    -0.075    -0.884     1.089
6     0.763    -0.152    -0.007
6     1.267    -1.181    -1.070
6     1.989     0.555     0.533
C[C@@H]1CCCC(=O)C1
6    -2.567     1.090     0.021
6    -1.293     0.342    -0.319
6    -1.332    -1.147     0.070
6     0.004    -1.817    -0.285
6     1.204    -1.122     0.384
6     1.192     0.350     0.125
8     2.172     0.953    -0.289
6    -0.101     1.034     0.388
C[C@@H]1CC=C[C@@H](C1)C
6    -0.947     1.585     0.941
6    -1.088     0.822    -0.374
6    -1.678    -0.588    -0.101
6    -0.631    -1.584     0.357
6     0.688    -1.372     0.259
6     1.298    -0.160    -0.434
6     0.201     0.632    -1.187
6     2.156     0.665     0.540
C[C@@H]1CC(=O)NN=C1
6    -1.599    -1.429     0.895
6    -1.292    -0.713    -0.400
6     0.160    -0.972    -0.848
6     1.127    -0.131    -0.069
8     2.277    -0.489     0.201
7     0.687     1.089     0.259
7    -0.606     1.597     0.077
6    -1.524     0.763    -0.238
C[C@@H]1CC(=O)C=CC1
6     2.589    -1.083     0.008
6     1.300    -0.322     0.308
6     0.067    -1.084    -0.121
6    -1.178    -0.298    -0.022
8    -2.258    -0.904    -0.048
6    -1.121     1.116     0.165
6     0.038     1.803     0.030
6     1.313     1.072    -0.304
C[C-]1OBOC1(C)C
6     1.070     1.968    -0.072
6     0.610     0.620     0.495
8     1.492    -0.507     0.336
5     0.949    -1.323    -0.514
8    -0.288    -1.101    -0.413
6    -0.789     0.194     0.055
6    -1.440     0.935    -0.859
6    -1.909    -0.384     0.946
CN1[C@H](C)CNC1=O
6    -0.050    -2.065    -0.156
7     0.072    -0.652     0.137
6     1.250     0.102    -0.337
6     2.552    -0.377     0.241
6     0.849     1.557     0.013
7    -0.607     1.447    -0.059
6    -1.037     0.149     0.052
8    -2.206    -0.219     0.072
CN1[C@@H](C)CO[P@H]1=O
6    -0.482     2.226     0.382
7    -0.368     0.771     0.347
6    -1.568    -0.059     0.227
6    -2.309     0.127    -1.098
6    -1.039    -1.489     0.470
8     0.353    -1.485    -0.032
15     1.014    -0.072     0.237
8     2.057     0.344    -0.717
CN1[C@@H](C)CNC1=O
6     0.065     2.045     0.216
7    -0.075     0.645    -0.112
6    -1.248    -0.094     0.328
6    -2.525     0.383    -0.316
6    -0.839    -1.548     0.057
7     0.602    -1.429     0.055
6     1.022    -0.167    -0.062
8     2.185     0.222    -0.117
CN1CCOC1(C)C
6    -1.364     1.737    -0.025
7    -0.264     0.847    -0.419
6     1.032     1.287     0.121
6     1.898     0.039    -0.036
8     0.952    -1.056    -0.098
6    -0.396    -0.559     0.025
6    -0.863    -0.737     1.471
6    -1.266    -1.349    -0.936
CN1CCN(CC1)C
6     2.806    -0.037    -0.084
7     1.405     0.023     0.315
6     0.740     1.222    -0.192
6    -0.721     1.161     0.192
7    -1.405    -0.023    -0.315
6    -0.740    -1.222     0.192
6     0.721    -1.161    -0.192
6    -2.806     0.037     0.084
CN1CCN(C1=O)C
6     2.426     0.301     0.148
7     1.106    -0.196    -0.204
6     0.773    -1.585     0.089
6    -0.764    -1.593    -0.122
7    -1.092    -0.205     0.153
6    -0.004     0.609    -0.027
8    -0.000     1.831    -0.041
6    -2.446     0.297     0.026
CN1CCN(C1=N)C
6     2.433     0.208     0.093
7     1.070    -0.212    -0.199
6     0.669    -1.595     0.051
6    -0.837    -1.519    -0.074
7    -1.117    -0.101     0.213
6     0.023     0.623     0.029
7     0.183     1.919    -0.026
6    -2.446     0.410    -0.085
CN1CCC[N+](=C1)C
6     2.443    -1.047    -0.082
7     1.155    -0.372     0.044
6     1.228     1.085     0.249
6     0.022     1.751    -0.339
6    -1.232     1.101     0.166
7    -1.157    -0.360     0.035
6    -0.007    -0.996    -0.047
6    -2.451    -1.040    -0.039
CN1CCCCC1=O
6    -1.688     1.554     0.082
7    -0.490     0.720    -0.015
6     0.795     1.436     0.099
6     1.978     0.588    -0.327
6     1.892    -0.783     0.330
6     0.593    -1.492    -0.074
6    -0.651    -0.613    -0.039
8    -1.762    -1.149    -0.039
CN1CCC(=N)CC1
6    -2.750     0.036     0.410
7    -1.428     0.003    -0.249
6    -0.734    -1.230     0.131
6     0.667    -1.263    -0.456
6     1.437    -0.043    -0.064
7     2.564     0.013     0.536
6     0.752     1.238    -0.447
6    -0.698     1.242     0.092
CN1CCC(=CC1)O
6    -1.857     0.133     1.275
7    -1.626    -0.003    -0.161
6    -0.879     1.115    -0.740
6     0.528     1.281    -0.138
6     1.194    -0.067    -0.003
6     0.534    -1.230    -0.169
6    -0.946    -1.262    -0.486
8     2.493     0.026     0.337
CN1C=NC(=C)C1=O
6    -2.481     0.107     0.010
7    -1.044     0.325    -0.007
6    -0.365     1.537    -0.003
7     0.919     1.427     0.001
6     1.206     0.048    -0.000
6     2.374    -0.562     0.005
6    -0.113    -0.676    -0.003
8    -0.358    -1.873    -0.002
CN1C=CC(=C)C=C1
6    -2.821    -0.032     0.014
7    -1.351    -0.029    -0.013
6    -0.622     1.201    -0.021
6     0.707     1.175     0.015
6     1.482    -0.059     0.023
6     2.857    -0.058    -0.009
6     0.664    -1.094    -0.012
6    -0.691    -1.100     0.005
CN1C(=O)CSC1=O
6    -1.224     2.012    -0.071
7    -0.540     0.719    -0.005
6    -1.231    -0.471     0.015
8    -2.433    -0.545     0.063
6    -0.305    -1.667    -0.097
16     1.386    -1.034     0.010
6     0.838     0.642     0.016
8     1.571     1.599     0.026
CN1C(=O)C=CC1=O
6    -0.000     2.071     0.019
7     0.002     0.620     0.032
6    -1.126    -0.159     0.004
8    -2.256     0.272    -0.029
6    -0.681    -1.592    -0.004
6     0.675    -1.606     0.026
6     1.132    -0.168     0.004
8     2.255     0.276    -0.036
CCC#C[Si](C)(C)C
6    -3.718    -0.810    -0.016
6    -3.118     0.601     0.017
6    -1.645     0.496     0.012
6    -0.456     0.329     0.015
14     1.350    -0.040     0.002
6     1.559    -1.800    -0.525
6     2.039     0.194     1.699
6     2.182     1.084    -1.207
CC=C1CCCCC1
6     2.987     0.400    -0.336
6     1.845    -0.552    -0.140
6     0.618    -0.281     0.273
6     0.086     1.117     0.584
6    -1.175     1.425    -0.261
6    -2.246     0.344    -0.093
6    -1.701    -1.036    -0.400
6    -0.415    -1.417     0.373
CC1CCC(=O)CC1
6     2.967    -0.009    -0.241
6     1.533     0.011     0.262
6     0.760    -1.235    -0.173
6    -0.668    -1.301     0.352
6    -1.393     0.011     0.076
8    -2.504     0.019    -0.351
6    -0.626     1.260     0.382
6     0.764     1.237    -0.190
CC1C(=O)CCC1=O
6     0.030     2.012    -0.449
6     0.003     0.750     0.411
6    -1.186    -0.125     0.060
8    -2.335     0.223     0.154
6    -0.736    -1.499    -0.432
6     0.717    -1.576     0.047
6     1.186    -0.156     0.137
8     2.324     0.224     0.016
CC1=[NH+][BH-]=[NH+]C(=C1)C
6     2.503     1.104    -0.066
6     1.195     0.356     0.029
7     1.207    -1.005    -0.019
5    -0.000    -1.793     0.016
7    -1.207    -1.005    -0.019
6    -1.195     0.356     0.029
6     0.000     1.038     0.103
6    -2.503     1.104    -0.066
CC1=[NH+]C(=C)C(=C1)C
6    -2.839    -0.112    -0.018
6    -1.353    -0.112     0.004
7    -0.635     1.020     0.013
6     0.711     0.727     0.013
6     1.757     1.634    -0.018
6     0.830    -0.680     0.007
6    -0.461    -1.175     0.005
6     2.095    -1.470    -0.008
CC1=NNC(C1)(C)C
6     2.708    -0.657    -0.013
6     1.304    -0.161    -0.019
7     1.016     1.084     0.059
7    -0.389     1.207    -0.131
6    -1.083    -0.140     0.008
6     0.128    -1.057    -0.230
6    -1.647    -0.342     1.409
6    -2.141    -0.315    -1.070
CC1=NNC(=NN1)C
6     2.774    -0.095    -0.387
6     1.344    -0.006     0.014
7     0.779     1.137    -0.034
7    -0.593     1.143     0.348
6    -1.339     0.012     0.012
7    -0.775    -1.131    -0.034
7     0.589    -1.135     0.358
6    -2.778     0.072    -0.383
CC1=NC(=C)C(=O)O1
6    -2.761     0.149     0.011
6    -1.305    -0.075    -0.007
7    -0.678    -1.197    -0.016
6     0.687    -0.862    -0.013
6     1.767    -1.659     0.024
6     0.800     0.611    -0.005
8     1.726     1.366    -0.005
8    -0.522     1.060     0.012
CC1=NC(=C)C(=O)N1
6    -2.817    -0.210    -0.008
6    -1.337    -0.026     0.001
7    -0.744     1.129    -0.003
6     0.640     0.854    -0.002
6     1.684     1.695     0.006
6     0.815    -0.618    -0.003
8     1.828    -1.296    -0.009
7    -0.475    -1.101     0.018
CC1=CS(=O)(=O)C=C1
6     3.108     0.580    -0.021
6     1.670     0.205    -0.017
6     0.620     1.028    -0.059
16    -0.886     0.068    -0.004
8    -1.581     0.324     1.222
8    -1.627     0.194    -1.216
6    -0.029    -1.456     0.053
6     1.269    -1.228     0.047
CC1=CC[NH+]=C(N1)[S-]
6     2.482    -1.725     0.126
6     1.623    -0.512    -0.029
6     2.002     0.769     0.002
6     0.983     1.885    -0.081
7    -0.365     1.349     0.131
6    -0.718     0.079    -0.010
7     0.264    -0.821    -0.171
16    -2.342    -0.417     0.014
CC1=CCCC[C@H]1O
6     1.792     1.583     0.233
6     0.517     0.813     0.074
6    -0.636     1.391    -0.243
6    -1.950     0.690    -0.320
6    -1.925    -0.673     0.387
6    -0.658    -1.446    -0.058
6     0.592    -0.670     0.361
8     1.704    -1.267    -0.326
CC1=CCCC[C@@H]1O
6     2.250     1.051    -0.094
6     0.799     0.653    -0.110
6    -0.185     1.485     0.171
6    -1.631     1.150     0.206
6    -1.901    -0.337     0.276
6    -0.961    -0.974    -0.769
6     0.483    -0.770    -0.468
8     0.860    -1.696     0.591
CC1=CCC=C(N1)C
6    -2.381     1.203     0.112
6    -1.208     0.270    -0.022
6    -1.246    -1.061     0.084
6     0.002    -1.915    -0.090
6     1.251    -1.064     0.089
6     1.209     0.277    -0.020
7    -0.000     0.928    -0.225
6     2.373     1.208     0.109
CC1=CC(=[O][H]O1)C
6    -2.538     0.859     0.031
6    -1.196     0.212    -0.009
6    -0.001     0.923    -0.057
6     1.218     0.172    -0.012
8     1.211    -1.096    -0.004
1    -0.154    -1.375     0.001
8    -1.214    -1.097     0.008
6     2.534     0.869     0.041
CC1=CC(=O)[C@@H](N1)C
6     2.800     0.278     0.174
6     1.352     0.185     0.028
6     0.396     1.163     0.227
6    -0.860     0.610    -0.070
8    -1.990     1.117    -0.043
6    -0.638    -0.851    -0.445
7     0.796    -0.952    -0.357
6    -1.327    -1.762     0.559
CC1=CC(=O)CCC1
6    -2.570    -1.130     0.003
6    -1.272    -0.391     0.006
6    -0.087    -1.006    -0.075
6     1.198    -0.318     0.013
8     2.251    -0.946    -0.030
6     1.179     1.184     0.237
6    -0.096     1.817    -0.313
6    -1.351     1.104     0.168
CC1=CC(=C)N[SiH2]N1
6     2.588    -1.312     0.098
6     1.262    -0.625    -0.008
6     0.112    -1.309     0.124
6    -1.244    -0.794     0.024
6    -2.269    -1.633    -0.212
7    -1.407     0.608     0.207
14    -0.126     1.738     0.008
7     1.276     0.773    -0.245
CC1=C(C)C[P@H](=[NH2+])C1
6    -2.360    -1.574    -0.023
6    -1.166    -0.670    -0.034
6    -1.161     0.665    -0.035
6    -2.344     1.589    -0.008
6     0.198     1.336    -0.139
15     1.313    -0.003     0.293
7     2.793     0.000    -0.337
6     0.189    -1.339    -0.124
CC1=C(C)CC=CC1
6    -1.908     1.460     0.026
6    -0.616     0.681    -0.027
6    -0.593    -0.669    -0.022
6    -1.908    -1.484     0.032
6     0.634    -1.416    -0.045
6     1.892    -0.673     0.036
6     1.858     0.659     0.035
6     0.641     1.442    -0.034
CC1(O)COCOC1
6    -2.288     0.063     0.799
6    -0.920    -0.007     0.127
8    -1.188    -0.060    -1.291
6    -0.104     1.253     0.445
8     1.173     1.163    -0.184
6     1.882     0.023     0.255
8     1.178    -1.171    -0.116
6    -0.119    -1.241     0.493
CC1(O)CCNCC1
6     2.306     0.110     0.758
6     0.945     0.026     0.094
8     1.085    -0.087    -1.316
6     0.045     1.226     0.464
6    -1.319     1.207    -0.235
7    -2.009    -0.023     0.201
6    -1.225    -1.230    -0.103
6     0.147    -1.196     0.540
CC1(O)CCCCC1
6    -2.258     0.038     0.794
6    -0.904     0.001     0.091
8    -1.048    -0.074    -1.324
6    -0.097     1.262     0.448
6     1.283     1.247    -0.215
6     2.119     0.045     0.261
6     1.327    -1.265    -0.127
6    -0.074    -1.231     0.512
CC1(C)OCCCO1
6    -1.629    -0.595    -1.177
6    -0.865    -0.015    -0.012
6    -1.762     0.529     1.079
8    -0.030    -0.986     0.621
6     1.182    -1.240    -0.081
6     2.042     0.019    -0.068
6     1.140     1.236     0.170
8    -0.051     1.036    -0.554
CC1(C)N=C[C@H]2[N@@]1C2
6     1.714    -0.291     1.159
6     0.789     0.089     0.005
6     1.504     0.940    -1.036
7     0.295    -1.167    -0.599
6    -0.940    -1.312    -0.276
6    -1.502    -0.140     0.463
7    -0.380     0.803     0.609
6    -1.466     1.140    -0.327
CC1(C)COCOC1
6     1.226    -0.019     1.480
6     0.972    -0.010    -0.009
6     2.285    -0.001    -0.763
6     0.181     1.214    -0.394
8    -1.126     1.155     0.148
6    -1.796     0.005    -0.287
8    -1.142    -1.147     0.145
6     0.155    -1.200    -0.416
CC1(C)COBOC1
6     1.074     0.103    -1.540
6     0.963     0.011    -0.022
6     2.349    -0.021     0.614
6     0.216    -1.255     0.403
8    -1.173    -1.212     0.032
5    -1.800     0.005    -0.125
8    -1.201     1.190     0.064
6     0.181     1.187     0.530
CC1(C)CNCNC1
6     2.259     0.063    -0.816
6     0.962     0.003    -0.003
6     1.304    -0.050     1.475
6     0.166    -1.229    -0.423
7    -1.207    -1.250     0.134
6    -1.930    -0.008    -0.230
7    -1.267     1.225     0.150
6     0.125     1.250    -0.333
CC1(C)CCNC=[NH+]1
6    -2.261     0.125    -0.710
6    -0.930    -0.063     0.020
6    -1.147    -0.306     1.507
6    -0.110    -1.172    -0.643
6     1.281    -1.263    -0.040
7     1.867     0.081     0.073
6     1.164     1.197    -0.054
7    -0.149     1.189    -0.141
CC1(C)CCCNO1
6     2.199    -0.072     0.784
6     0.914    -0.107    -0.033
6     1.210     0.068    -1.512
6     0.110    -1.368     0.286
6    -1.365    -1.267    -0.165
6    -1.995     0.074     0.279
7    -1.093     1.146    -0.262
8     0.152     1.001     0.500
CC1(C)CCCNC1
6     1.190     0.022    -1.479
6     0.939    -0.012     0.037
6     2.304     0.003     0.731
6     0.168    -1.280     0.400
6    -1.237    -1.285    -0.170
6    -2.039    -0.053     0.228
7    -1.256     1.146    -0.119
6     0.138     1.269     0.391
C=c1oc(=N)c(=C)o1
6    -2.655     0.065    -0.028
6    -1.324     0.016     0.021
8    -0.479     1.151     0.048
6     0.859     0.612    -0.010
7     1.766     1.499    -0.031
6     0.772    -0.781    -0.014
6     1.721    -1.720     0.031
8    -0.595    -1.106    -0.020
C=c1cccc[n+]1=[BH2-]
6    -1.728     1.421     0.391
6    -0.592     0.776     0.000
6     0.707     1.340    -0.311
6     1.830     0.618    -0.189
6     1.711    -0.769     0.221
6     0.516    -1.345     0.296
7    -0.675    -0.668    -0.031
5    -1.841    -1.401    -0.414
C=c1ccc(=C)cc1
6     2.816    -0.004    -0.025
6     1.446     0.025     0.022
6     0.653     1.255     0.027
6    -0.693     1.217    -0.029
6    -1.446    -0.025    -0.022
6    -2.816     0.004     0.025
6    -0.653    -1.255    -0.027
6     0.693    -1.217     0.029
C=CC#C[Si](C)(C)C
6    -3.921    -0.541     0.007
6    -3.056     0.482    -0.050
6    -1.640     0.241     0.068
6    -0.449     0.081     0.101
14     1.372    -0.034    -0.008
6     1.993     1.509    -0.795
6     2.048    -0.193     1.709
6     1.817    -1.499    -1.022
C=C1SC(=C(S1)C)C
6    -2.790    -0.049    -0.099
6    -1.440     0.023    -0.018
16    -0.469     1.478     0.041
6     1.098     0.659    -0.018
6     1.097    -0.678    -0.024
16    -0.481    -1.443     0.044
6     2.280    -1.611    -0.031
6     2.293     1.563    -0.034
C=C1OCC(N1)(C)C
6    -2.540    -0.675     0.064
6    -1.284    -0.217    -0.071
8    -0.955     1.090     0.018
6     0.454     1.252    -0.310
6     1.071    -0.095     0.024
7    -0.110    -0.956    -0.297
6     1.445    -0.198     1.500
6     2.255    -0.404    -0.886
C=C1OC(=O)C(=C1)C
6    -2.727    -0.131    -0.005
6    -1.414    -0.188     0.003
8    -0.668     0.989    -0.007
6     0.666     0.636    -0.001
8     1.507     1.481     0.007
6     0.767    -0.819    -0.004
6    -0.479    -1.280     0.016
6     2.071    -1.508    -0.009
C=C1CCCCC1=O
6     1.613    -1.608     0.174
6     0.513    -0.868    -0.037
6    -0.860    -1.433    -0.250
6    -1.988    -0.538     0.233
6    -1.805     0.879    -0.244
6    -0.515     1.456     0.290
6     0.685     0.607     0.010
8     1.769     1.129    -0.132
C=C1CCCCC1=C
6    -1.728     1.423    -0.478
6    -0.677     0.745     0.003
6     0.580     1.382     0.538
6     1.825     0.754    -0.088
6     1.825    -0.754     0.088
6     0.580    -1.382    -0.538
6    -0.677    -0.745    -0.003
6    -1.729    -1.423     0.478
C=C1CCCC=C1Cl
6    -0.482     2.175    -0.132
6     0.270     1.017     0.046
6     1.764     1.071     0.309
6     2.504    -0.061    -0.288
6     1.918    -1.395    -0.005
6     0.402    -1.466     0.084
6    -0.307    -0.258     0.027
17    -2.056    -0.367    -0.014
C=C1CCCC(=O)N1
6     2.377    -1.136    -0.246
6     1.278    -0.443     0.059
6     1.308     0.984     0.516
6     0.350     1.808    -0.315
6    -1.059     1.255    -0.096
6    -1.178    -0.263    -0.007
8    -2.282    -0.766     0.054
7    -0.031    -1.016     0.014
C=C1CCC=C(C1)C
6    -2.351    -1.050    -0.421
6    -1.239    -0.499     0.060
6    -1.283     0.930     0.535
6    -0.237     1.775    -0.188
6     1.090     1.075    -0.244
6     1.269    -0.219    -0.010
6     0.115    -1.164     0.277
6     2.637    -0.848    -0.009
C=C1C=CC=C[C+]1O
6    -1.540    -1.713    -0.002
6    -0.456    -0.782    -0.009
6     0.837    -1.340     0.003
6     1.939    -0.517     0.008
6     1.774     0.843    -0.005
6     0.523     1.425    -0.005
6    -0.600     0.605     0.001
8    -1.859     1.110     0.006
C=C1C=CC=CC1=O
6    -1.575     1.689    -0.001
6    -0.456     0.815     0.018
6     0.849     1.358    -0.002
6     1.953     0.542    -0.017
6     1.779    -0.873     0.010
6     0.533    -1.423     0.003
6    -0.649    -0.610     0.003
8    -1.827    -1.124    -0.010
C=C1C=CC(=O)C=C1
6     2.911    -0.024    -0.078
6     1.506     0.026     0.005
6     0.764     1.237     0.032
6    -0.588     1.212     0.042
6    -1.327    -0.016     0.006
8    -2.620    -0.010    -0.063
6    -0.580    -1.218     0.039
6     0.803    -1.204     0.038
C=C1C(=O)NNC1=O
6     0.048     2.116    -0.008
6     0.004     0.746     0.007
6     1.157    -0.113     0.012
8     2.362     0.200    -0.014
7     0.696    -1.388     0.041
7    -0.709    -1.388    -0.047
6    -1.181    -0.082    -0.010
8    -2.370     0.228     0.017
C1[C@@H]2[C@H]3[C@@H]2[C@H]2[C@@H]1[C@H]2C3
6     0.121    -1.430     0.784
6     1.257    -0.655     0.155
6     1.131     0.847     0.144
6     0.755     0.043    -1.090
6    -0.768    -0.063    -1.087
6    -1.130    -0.840     0.163
6    -1.253     0.663     0.154
6    -0.113     1.434     0.776
C1[C@@H]2[C@@H]3C[C@@H]4[C@H]1[C@H]2[C@H]34
6    -1.197     0.455     0.440
6    -0.920    -0.996    -0.066
6     0.403    -1.040     0.761
6     0.124     0.408     1.280
6     0.919     0.992     0.074
6    -0.403     1.048    -0.765
6    -0.128    -0.414    -1.277
6     1.202    -0.454    -0.448
C1OCCC=CCC1
6     1.139     1.025     0.616
8     0.140     1.504    -0.290
6    -1.224     1.315     0.092
6    -1.768    -0.051    -0.356
6    -1.222    -1.218     0.411
6    -0.036    -1.728     0.272
6     1.004    -1.208    -0.647
6     1.921    -0.139    -0.002
C1N[C@@H]2[C@H](N1)NCN2
6     1.906     0.213     0.578
7     1.433    -0.941    -0.140
6     0.102    -0.763    -0.697
6    -0.128     0.762    -0.712
7     0.886     1.219     0.247
7    -1.462     0.924    -0.200
6    -1.781    -0.165     0.712
7    -0.942    -1.241     0.196
C1Cn2c(C1)n[nH+]c2
6    -2.236    -0.048    -0.182
6    -1.409     1.219     0.126
7    -0.036     0.697    -0.002
6     0.024    -0.667     0.017
6    -1.333    -1.272     0.101
7     1.254    -1.101    -0.006
7     1.987     0.071    -0.026
6     1.215     1.158    -0.023
C1Cn2c(C1)ccc2
6     2.209     0.018     0.182
6     1.300     1.242    -0.079
7    -0.029     0.633    -0.046
6    -0.024    -0.704    -0.031
6     1.370    -1.248    -0.105
6    -1.336    -1.156     0.027
6    -2.148    -0.001     0.053
6    -1.337     1.111     0.006
C1Cc2c(C1)csc2
6     2.702     0.000    -0.000
6     1.779     1.256    -0.028
6     0.403     0.702    -0.007
6     0.403    -0.702     0.007
6     1.779    -1.256     0.028
6    -0.848    -1.226    -0.032
16    -2.011    -0.000    -0.000
6    -0.848     1.226     0.032
C1Cc2c(C1)c[se]c2
6    -3.306     0.012    -0.310
6    -2.465    -1.246     0.073
6    -1.046    -0.715     0.098
6    -1.041     0.712     0.082
6    -2.463     1.232     0.148
6     0.194     1.320     0.029
34     1.513    -0.002    -0.032
6     0.183    -1.300     0.088
C1C[n+]2c(C1)n[nH]c2
6    -2.239    -0.048    -0.183
6    -1.411     1.218     0.127
7    -0.036     0.696     0.000
6     0.027    -0.667     0.017
6    -1.329    -1.274     0.100
7     1.252    -1.100    -0.004
7     1.988     0.071    -0.027
6     1.215     1.158    -0.025
C1C[N@@]2[C@H](C1)CCC2
6     2.208     0.065    -0.028
6     1.197     1.183    -0.282
7    -0.009     0.708     0.404
6     0.011    -0.777     0.443
6     1.368    -1.203    -0.147
6    -1.253    -1.196    -0.286
6    -2.218    -0.048    -0.021
6    -1.304     1.151    -0.150
C1C[N@@]2CC[C@H]1CC2
6    -0.794     0.594     1.331
6     0.766     0.519     1.271
7     1.253     0.086    -0.062
6     0.626     0.965    -1.085
6    -0.901     0.749    -1.155
6    -1.316    -0.098     0.052
6    -0.689    -1.488    -0.110
6     0.847    -1.340    -0.231
C1C[N@@H+]2CC[N@]1CC2
6    -0.782     1.324     0.437
6     0.768     1.343     0.413
7     1.260     0.001     0.012
6     0.780    -0.306    -1.360
6    -0.761    -0.288    -1.376
7    -1.257    -0.002    -0.006
6    -0.772    -1.044     0.927
6     0.764    -1.029     0.953
C1C[N@@H+]2CC[N@H+]1CC2
6     0.804    -0.807    -1.142
6    -0.717    -1.027    -0.975
7    -1.271     0.020    -0.077
6    -0.715     1.396    -0.423
6     0.794     1.390    -0.065
7     1.261    -0.021     0.066
6     0.672    -0.612     1.283
6    -0.828    -0.339     1.334
C1C[N@@H+]2CC[C@H]1CC2
6    -0.674     1.107     0.985
6     0.850     1.110     0.826
7     1.216    -0.075    -0.036
6     0.686     0.176    -1.428
6    -0.837     0.315    -1.382
6    -1.300     0.074     0.053
6    -0.827    -1.318     0.510
6     0.684    -1.377     0.477
C1C[C@H]2[C@@H](C1)CCN2
6     2.184    -0.117     0.193
6     1.350     1.133     0.128
6     0.071     0.745    -0.604
6    -0.006    -0.799    -0.583
6     1.126    -1.184     0.383
6    -1.422    -1.167    -0.189
6    -1.936     0.038     0.610
7    -1.172     1.159     0.053
C1C[C@H]2OO[C@@H]1C=C2
6     1.422     0.164     0.933
6     0.320    -0.840     1.399
6    -0.724    -0.976     0.270
8    -1.437     0.293     0.202
8    -0.440     1.369    -0.026
6     0.872     0.828    -0.359
6     0.709    -0.207    -1.412
6    -0.099    -1.181    -1.066
C1C[C@H]2OC[C@@H](O1)C2
6     1.397    -0.590     0.656
6     0.535    -1.577    -0.109
6    -0.775    -0.899    -0.487
8    -1.395    -0.293     0.651
6    -0.884     1.053     0.763
6     0.141     1.198    -0.333
8     1.432     0.692     0.027
6    -0.463     0.285    -1.394
C1C[C@H]2OC[C@@H](C1)O2
6     1.643    -0.252     0.652
6     0.983    -1.326    -0.172
6    -0.472    -0.938    -0.446
8    -1.190    -0.642     0.710
6    -1.095     0.778     0.848
6    -0.180     1.196    -0.254
6     1.298     1.116     0.114
8    -0.443     0.211    -1.267
C1C[C@H]2OC[C@@H](C1)C2
6    -1.661    -0.067    -0.622
6    -1.128    -1.275     0.114
6     0.334    -1.060     0.504
8     1.118    -0.751    -0.645
6     1.321     0.683    -0.758
6     0.330     1.252     0.339
6    -1.139     1.293    -0.124
6     0.453     0.176     1.405
C1C[C@H]2CC[C@@H]1[NH+]=[NH+]2
6     1.107    -0.637    -1.065
6    -0.291    -1.280    -1.021
6    -1.138    -0.534     0.026
6    -0.500    -0.706     1.407
6     0.914    -0.090     1.380
6     1.164     0.475    -0.018
7     0.082     1.461    -0.308
7    -1.158     0.916    -0.299
C1C[C@H]2CC[C@@H]1NN2
6     0.677    -0.406    -1.461
6    -0.885    -0.305    -1.361
6    -1.252     0.036     0.088
6    -0.787    -1.106     0.991
6     0.780    -1.130     0.944
6     1.253    -0.114    -0.081
7     0.817     1.252     0.353
7    -0.633     1.341     0.402
C1C[C@H]2CC[C@@H]1C=C2
6    -0.768    -1.175    -0.827
6     0.771    -1.256    -0.737
6     1.274    -0.059     0.152
6     0.902     1.231    -0.601
6    -0.639     1.321    -0.713
6    -1.280     0.078    -0.084
6    -0.793    -0.038     1.342
6     0.533    -0.102     1.467
C1C[C@@H]2[C@H](O1)OCC2
6     1.989    -0.060     0.396
6     1.118    -1.313     0.248
6    -0.026    -0.919    -0.722
6     0.006     0.643    -0.678
8     1.145     1.048     0.056
8    -1.175     1.092    -0.036
6    -1.650     0.019     0.797
6    -1.397    -1.219    -0.067
C1C[C@@H]2[C@H](O1)CCO2
6     1.725    -0.210     0.695
6     1.109    -1.381    -0.084
6    -0.153    -0.723    -0.681
6     0.133     0.791    -0.623
8     1.423     0.970    -0.052
6    -1.011     1.319     0.272
6    -2.053     0.205     0.183
8    -1.235    -0.970     0.231
C1C[C@@H]2[C@H](C1)CON2
6     2.243    -0.109     0.218
6     1.164    -1.218     0.317
6     0.073    -0.726    -0.646
6     0.147     0.824    -0.630
6     1.378     1.163     0.221
6    -1.192     1.246    -0.044
8    -1.742     0.057     0.573
7    -1.280    -1.076    -0.171
C1C[C@@H]2[C@H](C1)CNC2
6    -2.146     0.054     0.239
6    -1.145     1.209     0.283
6    -0.006     0.780    -0.690
6    -0.055    -0.790    -0.662
6    -1.255    -1.170     0.220
6     1.293    -1.202    -0.083
7     1.651    -0.021     0.717
6     1.390     1.142    -0.144
C1C[C@@H]2[C@H](C1)CCC2
6     1.727    -0.176    -0.759
6     1.594     0.895     0.289
6     0.141     0.764     0.711
6    -0.113    -0.746     0.724
6     0.910    -1.342    -0.264
6    -1.584    -0.902     0.308
6    -1.762     0.171    -0.752
6    -0.912     1.337    -0.257
C1C[C@@H]2OC[C@H](C1)O2
6    -1.642    -0.242     0.642
6    -0.973    -1.372    -0.157
6     0.460    -0.967    -0.473
8     1.171    -0.642     0.728
6     1.066     0.795     0.888
6     0.169     1.207    -0.266
6    -1.293     1.144     0.075
8     0.490     0.218    -1.260
C1C[C@@H]2CC[C@H]1CC2
6    -0.966     1.146     0.690
6     0.568     1.335     0.732
6     1.270     0.199     0.008
6     0.765     0.126    -1.429
6    -0.765    -0.124    -1.429
6    -1.270    -0.199     0.008
6    -0.568    -1.336     0.731
6     0.966    -1.146     0.688
C1C[C@@H]2CC[C@H](C1)O2
6    -1.692     0.022     0.652
6    -1.137    -1.260     0.004
6     0.361    -1.139    -0.316
6     1.282    -0.760     0.852
6     1.283     0.791     0.809
6     0.366     1.122    -0.361
6    -1.109     1.272    -0.011
8     0.484    -0.035    -1.223
C1C[C@@H]2CC[C@H](C1)N2
6    -1.605     0.014    -0.652
6    -1.107     1.277     0.051
6     0.381     1.169     0.393
6     1.217     0.776    -0.839
6     1.222    -0.771    -0.847
6     0.365    -1.183     0.380
6    -1.126    -1.268     0.042
7     0.560    -0.011     1.263
C1CSc2n1ccn2
6    -0.632     1.743     0.168
6    -1.850     0.918    -0.252
16    -1.500    -0.840     0.046
6     0.212    -0.491     0.027
7     0.495     0.824     0.029
6     1.878     0.949    -0.023
6     2.341    -0.366    -0.053
7     1.267    -1.261    -0.020
C1CN2C(=NCC2)N1
6     2.176    -0.055     0.091
6     1.328     1.193    -0.168
7     0.018     0.747     0.299
6    -0.066    -0.618     0.060
7    -1.231    -1.154    -0.044
6    -2.144     0.010     0.051
6    -1.268     1.257    -0.189
7     1.190    -1.125    -0.122
C1CCCCCCC1
6     1.485    -1.167     0.028
6     0.165    -1.515     0.692
6    -1.044    -1.440    -0.257
6    -1.892    -0.202    -0.164
6    -1.325     1.183    -0.305
6    -0.204     1.586     0.629
6     1.247     1.397     0.112
6     1.568     0.158    -0.734
C1CCCC=CCC1
6     1.524    -1.068    -0.060
6     1.425     0.193     0.810
6     1.132     1.463    -0.002
6    -0.219     1.521    -0.724
6    -1.382     1.052     0.099
6    -1.688    -0.180     0.454
6    -1.017    -1.487     0.151
6     0.223    -1.494    -0.728
C1CC(=O)N[C@H]1C#N
6    -0.230    -1.637    -0.049
6     0.819    -0.958    -0.902
6     1.297     0.186    -0.051
8     2.264     0.884    -0.245
7     0.428     0.345     0.998
6    -0.775    -0.497     0.839
6    -1.767     0.285     0.047
7    -2.451     0.893    -0.619
C1C=COC=C1C#N
6     0.101    -1.354    -0.326
6     1.516    -1.272     0.162
6     2.194    -0.072     0.275
8     1.567     1.086    -0.066
6     0.185     1.138    -0.111
6    -0.535     0.012    -0.154
6    -1.957     0.058     0.008
7    -3.079     0.037     0.201
C1C=CNC=C1C#N
6    -0.117     1.298     0.302
6    -1.555     1.238    -0.143
6    -2.226     0.097    -0.225
7    -1.591    -1.109     0.057
6    -0.229    -1.229     0.084
6     0.512    -0.082     0.135
6     1.915    -0.074    -0.029
7     3.049     0.038    -0.162
C1=C[C@H]2[C@@H](C1)C=CC2
6     1.898    -0.182    -0.536
6     1.096    -1.214    -0.207
6    -0.050    -0.780     0.671
6     0.047     0.775     0.664
6     1.446     1.135     0.075
6    -1.101     1.216    -0.198
6    -1.888     0.178    -0.547
6    -1.448    -1.129     0.077
C1=C[C@H]2C[C@@H]1[C@@H]1[C@H]2C1
6    -1.048     0.919     0.733
6    -1.080    -0.359     1.105
6    -0.454    -1.161    -0.008
6    -0.964    -0.360    -1.211
6    -0.427     0.994    -0.631
6     1.089     0.606    -0.557
6     1.065    -0.837    -0.127
6     1.819     0.197     0.695
C1=C[C@H]2C[C@@H](C1)C=C2
6     1.660     0.091     0.392
6     1.033     1.221     0.152
6    -0.369     1.166    -0.411
6    -0.469    -0.040    -1.379
6    -0.386    -1.170    -0.334
6     1.096    -1.298     0.123
6    -1.288    -0.641     0.766
6    -1.276     0.671     0.691
C1=CC=CC=CC=C1
6    -1.768     0.707     0.065
6    -0.743     1.624    -0.052
6     0.660     1.661    -0.055
6     1.764     0.758     0.042
6     1.729    -0.661     0.061
6     0.735    -1.668    -0.049
6    -0.673    -1.684    -0.050
6    -1.705    -0.738     0.037
C/C=C/1\CNC[C@@H]1C
6     2.971    -0.152     0.007
6     1.698     0.627     0.325
6     0.478     0.205     0.012
6     0.150    -1.059    -0.712
7    -1.115    -1.485    -0.087
6    -1.696    -0.402     0.743
6    -0.827     0.838     0.417
6    -1.474     1.676    -0.692
C#Cc1ccccc1
6    -3.174     0.014     0.054
6    -1.987    -0.021    -0.001
6    -0.548    -0.018    -0.042
6     0.182    -1.213    -0.042
6     1.568    -1.180     0.007
6     2.283     0.020     0.060
6     1.531     1.206     0.007
6     0.144     1.192    -0.044
C#Cc1cccc[nH+]1
6    -3.129     0.090    -0.046
6    -1.954    -0.036     0.013
6    -0.522    -0.011     0.031
6     0.147     1.199     0.021
6     1.524     1.236     0.003
6     2.217     0.048    -0.039
6     1.519    -1.136    -0.019
7     0.170    -1.191     0.032
Brc1cncc(c1)Br
35    -2.837     0.523    -0.006
6    -1.181    -0.406     0.024
6    -1.146    -1.815    -0.002
7     0.011    -2.474    -0.011
6     1.154    -1.772    -0.006
6     1.184    -0.393     0.028
6    -0.010     0.318     0.043
35     2.835     0.523    -0.006
Brc1ccccc1Br
35     1.695     0.890    -0.012
6     0.700    -0.724     0.023
6     1.404    -1.927     0.074
6     0.727    -3.145     0.033
6    -0.658    -3.164    -0.048
6    -1.374    -1.952    -0.053
6    -0.693    -0.741    -0.021
35    -1.710     0.862     0.011
Brc1cccc(n1)Br
35     2.729     0.524     0.006
6     1.116    -0.479    -0.020
6     1.183    -1.851    -0.042
6     0.005    -2.561     0.002
6    -1.182    -1.851     0.045
6    -1.110    -0.477     0.014
7     0.002     0.222    -0.025
35    -2.731     0.522    -0.002
Brc1cccc(c1)Br
35    -2.831    -0.506    -0.008
6    -1.181     0.427     0.042
6    -1.201     1.820     0.064
6    -0.015     2.505    -0.022
6     1.200     1.821    -0.051
6     1.175     0.451    -0.006
6     0.011    -0.301     0.017
35     2.832    -0.505     0.002
Brc1ccc(cn1)O
35     1.949    -0.002     0.008
6     0.055     0.061    -0.043
6    -0.616     1.243    -0.010
6    -1.995     1.295    -0.012
6    -2.622     0.028     0.010
6    -1.867    -1.131    -0.004
7    -0.532    -1.141    -0.023
8    -3.979    -0.117     0.024
Brc1ccc(cc1)I
35     3.906    -0.030     0.010
6     1.997     0.032    -0.032
6     1.367     1.255    -0.019
6    -0.037     1.323    -0.016
6    -0.744     0.087    -0.011
6    -0.066    -1.115    -0.032
6     1.307    -1.181    -0.013
53    -2.821    -0.019     0.005
Brc1ccc(cc1)Br
35    -3.258     0.001    -0.002
6    -1.372    -0.001     0.017
6    -0.698    -1.231     0.008
6     0.691    -1.214    -0.008
6     1.372     0.001    -0.018
6     0.698     1.231    -0.008
6    -0.691     1.214     0.008
35     3.258    -0.001     0.002
Brc1c[nH]nc1C#N
35     1.560    -0.012    -0.004
6    -0.197     0.583     0.039
6    -0.636     1.885     0.010
7    -1.991     1.796    -0.021
7    -2.453     0.521    -0.006
6    -1.340    -0.207     0.012
6    -1.399    -1.643     0.001
7    -1.394    -2.782    -0.003
Brc1c[nH]c(c1Cl)Cl
35     2.260     0.056     0.001
6     0.487     0.636    -0.050
6     0.039     1.946    -0.014
7    -1.348     1.873     0.053
6    -1.726     0.556     0.020
6    -0.610    -0.227    -0.013
17    -0.583    -1.930     0.012
17    -3.364     0.079    -0.014
Brc1[nH]nc(c1Br)Br
35     2.891    -0.398    -0.011
6     1.082    -0.870     0.041
7     0.595    -2.178     0.012
7    -0.798    -2.214     0.016
6    -1.089    -0.850     0.038
6     0.055    -0.071    -0.003
35     0.013     1.802     0.007
35    -2.876    -0.364    -0.012
Brc1[nH]cc(c1Br)Br
35     2.900    -0.360    -0.010
6     1.127    -0.853     0.011
7     0.733    -2.158     0.031
6    -0.620    -2.262     0.027
6    -1.092    -0.972    -0.001
6    -0.008    -0.090    -0.004
35    -0.059     1.783     0.008
35    -2.880    -0.417    -0.009
Brc1[nH+]c(c([nH]1)Br)Br
35    -3.442     0.010     0.003
6    -1.611     0.019    -0.011
7    -0.839    -1.061    -0.052
6     0.484    -0.662    -0.028
6     0.497     0.682     0.018
7    -0.824     1.109     0.032
35     1.937     1.836    -0.004
35     1.890    -1.860     0.007
Br[C@@H]1CNC(=O)OC1
35     1.486     0.354     0.048
6     0.372    -1.257    -0.091
6    -0.449    -1.183    -1.368
7    -1.364    -0.038    -1.237
6    -1.942     0.327    -0.027
8    -2.731     1.225     0.065
8    -1.577    -0.355     1.070
6    -0.534    -1.358     1.098
B1O[SiH2]OBO[SiH2]O1
5     0.091    -1.996    -0.026
8     1.261    -1.326    -0.067
14     2.085     0.081     0.052
8     1.097     1.365    -0.096
5    -0.091     1.996     0.026
8    -1.261     1.326     0.067
14    -2.085    -0.081    -0.052
8    -1.097    -1.365     0.096
c1nonc1C#N
6     0.564    -1.129     0.009
7     1.798    -0.743    -0.011
8     1.703     0.640    -0.011
7     0.401     1.070     0.007
6    -0.305    -0.018     0.024
6    -1.741    -0.013     0.009
7    -2.873    -0.064    -0.019
c1nc[nH]c1C#N
6     0.640    -1.103     0.015
7     1.905    -0.623    -0.021
6     1.799     0.700    -0.021
7     0.493     1.096     0.014
6    -0.261    -0.062     0.036
6    -1.680    -0.053     0.013
7    -2.824    -0.029    -0.030
c1cccc[cH+]c1
6     0.259     1.568    -0.033
6    -1.085     1.168     0.012
6    -1.617    -0.090     0.031
6    -0.919    -1.294    -0.027
6     0.431    -1.533    -0.021
6     1.520    -0.632     0.038
6     1.411     0.813    -0.001
c1c[nH]nc1C#N
6    -0.578    -1.189     0.009
6    -1.860    -0.724    -0.013
7    -1.776     0.633    -0.007
7    -0.490     1.078     0.005
6     0.203    -0.047     0.015
6     1.644    -0.002     0.006
7     2.773    -0.029    -0.013
c1c(nn[nH]1)C#N
6     0.575     1.190     0.003
6    -0.272     0.095     0.004
7     0.487    -1.039     0.004
7     1.748    -0.703    -0.004
7     1.797     0.636    -0.003
6    -1.697     0.038     0.000
7    -2.837    -0.029    -0.004
[SiH2]=c1[cH-]cccc1
14    -2.351     0.002     0.019
6    -0.489    -0.016    -0.038
6     0.238    -1.212    -0.027
6     1.625    -1.190     0.010
6     2.305     0.016     0.030
6     1.602     1.206     0.009
6     0.217     1.190    -0.028
[Se-]C=[N+]1CCCC1
34    -1.661     0.092     0.003
6    -0.157    -0.962     0.003
7     1.051    -0.430    -0.002
6     2.343    -1.187    -0.050
6     3.369    -0.127     0.074
6     2.808     1.152    -0.021
6     1.329     1.020    -0.026
[S-]c1n(N)cn[nH+]1
16    -1.982     0.231     0.002
6    -0.295     0.285     0.007
7     0.574    -0.771     0.026
7     0.263    -2.125    -0.027
6     1.856    -0.285     0.022
7     1.853     1.019    -0.013
7     0.509     1.349    -0.016
[S-]c1ccccc1
16     2.197     0.007     0.013
6     0.438    -0.016    -0.028
6    -0.293     1.194    -0.021
6    -1.666     1.204     0.009
6    -2.376     0.010     0.016
6    -1.684    -1.186     0.016
6    -0.284    -1.227    -0.026
[S-]c1c[n+](cs1)C
16     2.322     0.550     0.019
6     0.639     0.270    -0.005
6    -0.443     1.117    -0.087
7    -1.679     0.447    -0.071
6    -1.593    -0.880    -0.032
16     0.043    -1.373     0.015
6    -2.957     1.168     0.117
[S-]C1=[NH+]CNCN1
16    -2.212     0.006     0.053
6    -0.503    -0.024    -0.033
7     0.182     1.117    -0.042
6     1.627     1.199    -0.240
7     2.252     0.026     0.399
6     1.694    -1.145    -0.198
7     0.213    -1.182    -0.075
[OH2+]c1ccccc1
8     2.277     0.001     0.003
6     0.869     0.027     0.004
6     0.163     1.216    -0.007
6    -1.220     1.181     0.009
6    -1.896    -0.039    -0.012
6    -1.177    -1.202     0.017
6     0.229    -1.184    -0.015
[O-]c1cccnc1
8    -2.240    -0.082     0.013
6    -0.953     0.002    -0.007
6    -0.270     1.251    -0.010
6     1.106     1.268    -0.002
6     1.818     0.077     0.015
7     1.201    -1.132     0.003
6    -0.119    -1.169    -0.016
[O-]c1ccccc1
8    -2.247    -0.038    -0.026
6    -0.948     0.023     0.009
6    -0.200     1.248     0.028
6     1.187     1.169     0.001
6     1.935    -0.010    -0.037
6     1.203    -1.189     0.008
6    -0.184    -1.190     0.024
[O-]c1cccc[nH+]1
8     2.155     0.029    -0.007
6     0.905    -0.051    -0.008
6     0.205    -1.231     0.014
6    -1.136    -1.201     0.001
6    -1.881     0.023    -0.015
6    -1.159     1.141     0.003
7     0.168     1.098     0.013
[O-]c1cc[nH+]cc1
8     2.257    -0.001    -0.028
6     0.988    -0.001     0.018
6     0.214     1.178     0.025
6    -1.137     1.150    -0.001
7    -1.827     0.007    -0.024
6    -1.147    -1.146    -0.003
6     0.205    -1.187     0.026
[O-][n+]1ccncc1
8     2.207    -0.001    -0.006
7     0.917     0.010    -0.006
6     0.221     1.178     0.019
6    -1.155     1.091    -0.007
7    -1.868     0.003    -0.007
6    -1.120    -1.122     0.004
6     0.223    -1.162     0.009
[O-][n+]1ccccc1
8    -2.177     0.001    -0.011
7    -0.867     0.010     0.012
6    -0.169     1.175     0.002
6     1.203     1.175    -0.001
6     1.889    -0.012    -0.002
6     1.184    -1.190    -0.009
6    -0.197    -1.161     0.010
[O-]C1=CC(=O)C1=O
8    -2.295     0.329     0.000
6    -1.051     0.350     0.000
6    -0.058     1.386    -0.000
6     1.018     0.428     0.000
8     2.256     0.422     0.000
6     0.017    -0.644    -0.000
8     0.095    -1.893     0.000
[O-]C1=CC(=O)C1=C
8    -2.297     0.215     0.066
6    -1.071     0.256    -0.015
6    -0.097     1.347    -0.079
6     0.995     0.378    -0.031
8     2.225     0.409     0.072
6     0.025    -0.721    -0.045
6     0.244    -2.091    -0.015
[NH3+]c1ccccc1
7     2.374     0.001    -0.016
6     0.905    -0.002     0.019
6     0.233    -1.198     0.010
6    -1.149    -1.194    -0.005
6    -1.850     0.003    -0.011
6    -1.143     1.196     0.002
6     0.234     1.194     0.003
[NH3+][C@H]1CCCNC1
7     2.391     0.029     0.080
6     0.986    -0.041    -0.337
6     0.290    -1.280     0.201
6    -1.183    -1.275    -0.202
6    -1.862    -0.009     0.261
7    -1.123     1.179    -0.184
6     0.290     1.196     0.199
[NH3+][C@@H]1CCC=CC1
7    -2.394    -0.004     0.007
6    -0.934     0.011     0.311
6    -0.274     1.273    -0.264
6     1.223     1.277     0.068
6     1.862    -0.070     0.076
6     1.204    -1.207    -0.030
6    -0.290    -1.281    -0.169
[NH3+]C1CCNCC1
7     2.389    -0.017     0.202
6     1.030    -0.005    -0.386
6     0.305     1.272     0.049
6    -1.222     1.234    -0.216
7    -1.661    -0.022     0.434
6    -1.217    -1.195    -0.302
6     0.256    -1.262     0.114
[NH3+]C1CCCCC1
7    -1.800     0.040     0.825
6    -1.109     0.048    -0.508
6    -0.184     1.279    -0.625
6     1.008     1.226     0.340
6     1.791    -0.058     0.131
6     0.893    -1.278     0.324
6    -0.301    -1.264    -0.625
[NH2+]=c1nccc[nH]1
7     2.203     0.058    -0.017
6     0.887     0.007     0.007
7     0.280    -1.197     0.009
6    -1.041    -1.179     0.003
6    -1.832    -0.028    -0.014
6    -1.145     1.155    -0.007
7     0.202     1.178     0.018
[NH2+]=c1cccc[nH]1
7    -2.240    -0.042    -0.006
6    -0.933    -0.060     0.000
6    -0.170    -1.253     0.007
6     1.174    -1.193     0.000
6     1.796     0.059    -0.008
6     1.062     1.195     0.002
7    -0.271     1.116     0.005
[N-]1O[N+](=O)C(=C1)C
7     1.746     0.246    -0.011
8     1.020    -0.914     0.009
7    -0.391    -0.528     0.018
8    -1.207    -1.458    -0.015
6    -0.453     0.782     0.008
6     0.884     1.240    -0.005
6    -1.763     1.466    -0.002
[N-2]c1ccccc1
7     2.363    -0.018    -0.011
6     0.876     0.015     0.013
6     0.242     1.246     0.002
6    -1.143     1.202     0.003
6    -1.837    -0.013    -0.010
6    -1.134    -1.215    -0.003
6     0.240    -1.214     0.008
[CH-2]c1ccccc1
6    -2.583     0.014    -0.003
6    -0.939    -0.190    -0.019
6    -0.437     1.028     0.017
6     0.952     1.213     0.011
6     1.831     0.187    -0.033
6     1.279    -1.030     0.024
6    -0.103    -1.222     0.003
[C-3]c1ccccc1
6     2.454     0.003    -0.032
6     0.972     0.001     0.019
6     0.278    -1.204     0.023
6    -1.094    -1.201    -0.004
6    -1.789    -0.001    -0.025
6    -1.101     1.204    -0.001
6     0.280     1.198     0.020
[C-3]c1[c-][c-]c[c-][c-]1
6     2.530     0.017    -0.022
6     0.978     0.006     0.013
6     0.264     1.221     0.018
6    -1.144     1.200    -0.006
6    -1.827    -0.012    -0.014
6    -1.108    -1.220    -0.002
6     0.308    -1.213     0.013
[BrH+]c1ccccc1
35     1.550    -0.001     0.006
6    -0.354    -0.024    -0.021
6    -1.036    -1.199    -0.028
6    -2.423    -1.176     0.006
6    -3.113     0.013     0.029
6    -2.383     1.202     0.009
6    -1.001     1.188    -0.033
[BH3-]c1ccccc1
5    -2.598     0.011    -0.039
6    -1.026    -0.061     0.022
6    -0.342     1.179     0.019
6     1.044     1.219     0.001
6     1.787     0.051    -0.021
6     1.130    -1.161    -0.016
6    -0.253    -1.237     0.031
[BH3-][N+]#C[N-]C#[N+][BH3-]
5     3.580     0.820     0.020
7     2.218     0.053    -0.023
6     1.138    -0.326    -0.001
7    -0.008    -0.906     0.021
6    -1.124    -0.260    -0.005
7    -2.165     0.210    -0.026
5    -3.652     0.663     0.023
[BH3-]C#[N+]C(C)(C)C
5    -3.251     0.027     0.030
6    -1.646    -0.035    -0.063
7    -0.499    -0.069    -0.088
6     0.970    -0.000     0.011
6     1.394    -1.240     0.753
6     1.513     0.050    -1.401
6     1.277     1.280     0.776
[2H]C([N+]([2H])([2H])[2H])[2H]
1    -1.232     0.892     0.327
6    -0.828    -0.000    -0.153
7     0.641    -0.000     0.014
1     0.871    -0.172     1.024
1     1.019     0.933    -0.285
1     1.052    -0.761    -0.581
1    -1.233    -0.891     0.327
Sc1ccccc1
16     2.197    -0.000    -0.049
6     0.420     0.017     0.083
6    -0.301     1.237     0.092
6    -1.677     1.166    -0.016
6    -2.390    -0.015    -0.107
6    -1.652    -1.188    -0.014
6    -0.265    -1.217     0.094
S=c1cccc[nH]1
16    -2.164     0.005    -0.014
6    -0.468     0.065     0.018
6     0.313     1.251     0.030
6     1.691     1.186    -0.010
6     2.343    -0.051    -0.027
6     1.605    -1.182    -0.005
7     0.251    -1.100     0.027
S=C1CCCCN1
16     2.152    -0.027    -0.078
6     0.483     0.058     0.110
6    -0.285    -1.199     0.509
6    -1.540    -1.270    -0.373
6    -2.446    -0.066    -0.130
6    -1.675     1.199     0.231
7    -0.242     1.157    -0.119
P=c1[cH-]cccc1
15     2.282    -0.005     0.002
6     0.475     0.074     0.006
6    -0.349     1.228    -0.013
6    -1.734     1.152     0.002
6    -2.395    -0.061     0.010
6    -1.631    -1.219    -0.004
6    -0.250    -1.161    -0.007
Oc1ccncc1
8    -2.323     0.006    -0.028
6    -0.965    -0.014     0.001
6    -0.234     1.206     0.013
6     1.164     1.163     0.026
7     1.859     0.010    -0.033
6     1.181    -1.150    -0.025
6    -0.221    -1.224     0.061
Oc1cccnc1
8    -2.243     0.069    -0.023
6    -0.906     0.007    -0.009
6    -0.262    -1.234     0.027
6     1.106    -1.225     0.015
6     1.801    -0.087    -0.046
7     1.186     1.121     0.001
6    -0.134     1.140     0.042
Oc1ccccc1
8     2.237     0.005    -0.011
6     0.885    -0.025    -0.001
6     0.171    -1.241     0.015
6    -1.226    -1.172    -0.001
6    -1.877     0.042    -0.014
6    -1.157     1.212     0.000
6     0.224     1.180     0.016
Oc1cccc[nH+]1
8    -2.190    -0.044    -0.009
6    -0.881    -0.091     0.002
6    -0.108    -1.257     0.008
6     1.254    -1.169     0.001
6     1.866     0.084    -0.011
6     1.096     1.195    -0.001
7    -0.265     1.113     0.010
Oc1ccc[nH+]c1
8    -2.241    -0.048    -0.002
6    -0.915     0.052     0.001
6    -0.212     1.246     0.005
6     1.163     1.207    -0.002
6     1.834     0.013    -0.006
7     1.132    -1.131     0.006
6    -0.205    -1.136    -0.003
Oc1cc[nH+]cc1
8    -2.262    -0.004     0.002
6    -0.934    -0.027    -0.002
6    -0.254     1.176     0.006
6     1.112     1.176    -0.007
7     1.816     0.025    -0.001
6     1.165    -1.144     0.012
6    -0.193    -1.205    -0.011
O[n+]1ccccc1
8    -2.206    -0.003    -0.013
7    -0.829     0.005     0.020
6    -0.176     1.173     0.001
6     1.176     1.190    -0.003
6     1.919    -0.006    -0.002
6     1.169    -1.195    -0.008
6    -0.181    -1.163     0.006
O[C@H]1COC[C@@H]1O
8     1.457     1.527    -0.097
6     0.393     0.685     0.305
6    -0.999     1.192    -0.056
8    -1.830     0.060     0.105
6    -1.072    -1.161    -0.114
6     0.379    -0.696    -0.352
8     1.348    -1.603     0.155
O[C@H]1COCC=C1
8     1.899    -0.110     0.597
6     1.046     0.166    -0.526
6     0.139    -1.056    -0.785
8    -0.790    -1.151     0.306
6    -1.741    -0.107     0.214
6    -1.110     1.274     0.103
6     0.190     1.401    -0.209
O[C@H]1CNC[C@H]1C
8    -0.547     1.534     0.597
6    -0.086     0.812    -0.549
6     1.470     0.597    -0.471
7     1.568    -0.681     0.255
6     0.277    -1.322     0.489
6    -0.650    -0.618    -0.485
6    -2.111    -0.720    -0.077
O[C@H]1CNC=[NH+]C1
8    -1.698    -0.061     0.797
6    -1.082    -0.044    -0.492
6    -0.326     1.253    -0.630
7     0.933     1.185     0.130
6     1.556     0.045     0.407
7     1.042    -1.127     0.137
6    -0.189    -1.241    -0.657
O[C@H]1CCCOC1
8     2.319     0.058     0.097
6     0.954     0.024    -0.341
6     0.349    -1.275     0.151
6    -1.150    -1.371    -0.204
6    -1.807    -0.107     0.337
8    -1.200     1.081    -0.198
6     0.164     1.211     0.193
O[C@H]1CCCNC1
8     1.679    -0.076    -0.773
6     1.072    -0.045     0.509
6     0.313     1.286     0.652
6    -0.866     1.305    -0.319
6    -1.756     0.096    -0.160
7    -0.953    -1.127    -0.309
6     0.112    -1.227     0.708
O[C@H]1CCCC=C1
8     1.928    -0.039     0.606
6     0.997     0.131    -0.498
6     0.199    -1.133    -0.734
6    -0.865    -1.311     0.337
6    -1.844    -0.152     0.266
6    -1.164     1.173     0.088
6     0.109     1.345    -0.265
O[C@H]1CCC=CC1
8     1.591     0.035    -0.828
6     1.087    -0.103     0.466
6     0.217     1.104     0.865
6    -0.818     1.331    -0.206
6    -1.628     0.095    -0.406
6    -1.161    -1.112    -0.119
6     0.183    -1.362     0.504
O[C@H]1CC(=O)OC1
8    -1.660    -0.750    -0.764
6    -1.317    -0.146     0.468
6    -0.035    -0.752     1.000
6     0.993    -0.099     0.098
8     2.031    -0.554    -0.291
8     0.535     1.106    -0.262
6    -0.849     1.260     0.188
O[C@H]1CC(=O)NC1
8    -1.831    -0.709    -0.704
6    -1.300    -0.133     0.484
6     0.030    -0.825     0.869
6     1.046    -0.058     0.037
8     2.171    -0.480    -0.269
7     0.522     1.104    -0.286
6    -0.838     1.311     0.240
O[C@H]1C=CC(=O)O1
8     2.128     0.551     0.427
6     1.147     0.069    -0.434
6     0.679    -1.316    -0.118
6    -0.605    -1.336     0.149
6    -1.073     0.051     0.009
8    -2.196     0.496     0.188
8    -0.043     0.854    -0.320
O[C@@H]1C[SH+]C[C@H]1O
8     1.834    -1.408    -0.011
6     0.653    -0.673     0.333
6    -0.610    -1.361    -0.193
16    -1.830    -0.018     0.045
6    -0.653     1.370     0.042
6     0.665     0.695    -0.404
8     1.791     1.423     0.087
O[C@@H]1C[NH2+]C[C@H]1O
8     1.593     1.156    -0.460
6     0.571     0.669     0.397
6     0.857    -0.718     0.982
7     0.424    -1.654    -0.104
6    -0.808    -1.034    -0.735
6    -0.733     0.463    -0.405
8    -1.880     0.757     0.372
O[C@@H]1C[NH2+]C[C@@H]1O
8     0.433    -1.590    -0.588
6     0.046    -0.808     0.527
6    -1.484    -0.639     0.447
7    -1.683     0.763    -0.119
6    -0.339     1.247    -0.626
6     0.577     0.621     0.426
8     1.942     0.606     0.110
O[C@@H]1COC[C@H]1O
8    -1.448    -1.531     0.103
6    -0.393    -0.686    -0.298
6     1.037    -1.187     0.007
8     1.838    -0.037    -0.060
6     1.032     1.174     0.069
6    -0.378     0.700     0.378
8    -1.364     1.567    -0.161
O[C@@H]1COC[C@@H]1O
8    -0.743    -1.510     0.547
6    -0.125    -0.851    -0.546
6     1.398    -0.766    -0.382
8     1.687     0.517     0.229
6     0.516     1.252     0.398
6    -0.563     0.619    -0.501
8    -1.865     0.801    -0.002
O[C@@H]1COCC=C1
8     2.248    -0.100    -0.242
6     0.995    -0.112     0.388
6     0.079    -1.207    -0.185
8    -1.256    -0.995     0.221
6    -1.817     0.184    -0.296
6    -0.933     1.353    -0.111
6     0.354     1.241     0.231
O[C@@H]1CNC[C@H]1O
8     1.231     1.649     0.146
6     0.304     0.695    -0.341
6    -1.176     1.149    -0.095
7    -1.864    -0.145     0.065
6    -0.921    -1.286    -0.014
6     0.377    -0.660     0.352
8     1.463    -1.446    -0.130
O[C@@H]1CNC[C@@H]1O
8    -1.982     0.417     0.014
6    -0.644     0.473     0.525
6     0.133     1.384    -0.435
7     1.512     0.873    -0.280
6     1.541    -0.422     0.459
6     0.109    -0.844     0.558
8    -0.197    -1.625    -0.599
O[C@@H]1CNC=[NH+]C1
8    -1.679     0.005    -0.821
6    -1.079    -0.059     0.474
6    -0.274     1.188     0.734
7     0.920     1.185    -0.117
6     1.510     0.061    -0.463
7     1.030    -1.114    -0.143
6    -0.194    -1.279     0.652
O[C@@H]1CCOC=C1
8    -2.279    -0.057    -0.177
6    -1.026     0.086     0.395
6    -0.302     1.285    -0.216
6     1.176     1.239     0.233
8     1.768    -0.044    -0.175
6     1.095    -1.250    -0.032
6    -0.262    -1.226     0.089
O[C@@H]1CCC[C@@H]1O
8    -1.939    -0.442    -0.053
6    -0.605    -0.599    -0.510
6     0.277    -1.315     0.513
6     1.688    -0.819     0.270
6     1.566     0.511    -0.478
6     0.067     0.811    -0.565
8    -0.307     1.500     0.631
O[C@@H]1CCC[C@@H]1C
8    -1.968    -0.382    -0.036
6    -0.618    -0.432    -0.485
6     0.195    -1.323     0.432
6     1.626    -0.791     0.391
6     1.546     0.383    -0.569
6     0.114     0.926    -0.465
6    -0.242     1.746     0.745
O[C@@H]1CCCOC1
8    -2.304     0.077     0.154
6    -0.981    -0.004    -0.343
6    -0.337    -1.341     0.068
6     1.168    -1.342    -0.164
6     1.834    -0.072     0.357
8     1.185     1.086    -0.179
6    -0.194     1.212     0.115
O[C@@H]1CCCNC1
8    -2.189     0.055     0.340
6    -1.022    -0.172    -0.438
6    -0.177    -1.246     0.240
6     1.257    -1.166    -0.304
6     1.946     0.085     0.241
7     0.932     1.153     0.359
6    -0.176     1.081    -0.610
O[C@@H]1CCCCO1
8     1.685     0.184     0.746
6     0.987     0.028    -0.456
6     0.142     1.285    -0.682
6    -1.053     1.295     0.287
6    -1.821    -0.070     0.163
6    -0.839    -1.213     0.410
8     0.256    -1.179    -0.537
O[C@@H]1CCCC=C1
8     2.245     0.058    -0.219
6     0.958    -0.103     0.363
6     0.202    -1.296    -0.188
6    -1.257    -1.191     0.256
6    -1.971     0.059    -0.259
6    -1.098     1.277    -0.106
6     0.176     1.177     0.226
O[C@@H]1CC(=O)OC1
8    -1.690     0.753    -0.749
6    -1.322     0.119     0.459
6    -0.061     0.785     0.959
6     0.977     0.125     0.083
8     2.055     0.554    -0.258
8     0.547    -1.094    -0.292
6    -0.807    -1.312     0.230
O[C@@H]1CC(=O)NC1
8     2.400    -0.495    -0.194
6     1.187    -0.082     0.408
6     0.079    -1.027     0.010
6    -1.182    -0.150    -0.018
8    -2.320    -0.554    -0.036
7    -0.768     1.164    -0.041
6     0.704     1.298    -0.045
O[C@@H]1C=CC(=O)O1
8    -2.197    -0.543    -0.293
6    -1.175    -0.072     0.377
6    -0.678     1.349     0.061
6     0.642     1.325    -0.104
6     1.110    -0.066    -0.048
8     2.233    -0.502    -0.088
8     0.039    -0.859     0.167
OC1COCOC1
8     2.341    -0.016    -0.163
6     1.013     0.003     0.360
6     0.276     1.276    -0.078
8    -1.132     1.146     0.173
6    -1.655    -0.004    -0.449
8    -1.134    -1.156     0.192
6     0.266    -1.240    -0.101
OC1CC[NH2+]CC1
8     1.750     0.009    -0.737
6     1.115    -0.045     0.537
6     0.266     1.228     0.630
6    -0.900     1.242    -0.320
7    -1.762     0.036    -0.096
6    -0.956    -1.202    -0.361
6     0.200    -1.276     0.606
OC1CCOCC1
8     1.725     0.027    -0.782
6     1.134     0.033     0.511
6     0.235     1.240     0.673
6    -0.925     1.182    -0.321
8    -1.658    -0.035    -0.128
6    -0.848    -1.198    -0.316
6     0.316    -1.247     0.665
OC1CCNCC1
8    -1.762    -0.041     0.737
6    -1.069     0.008    -0.539
6    -0.239     1.295    -0.620
6     0.921     1.212     0.374
7     1.717     0.005     0.106
6     0.942    -1.237     0.330
6    -0.211    -1.230    -0.651
OC1CCCCC1
8     2.286     0.031     0.075
6     0.917    -0.051    -0.331
6     0.205    -1.296     0.200
6    -1.263    -1.229    -0.219
6    -1.942     0.041     0.272
6    -1.216     1.284    -0.199
6     0.255     1.209     0.177
OC1=CCNCC1
8     2.291     0.005     0.040
6     0.941     0.072    -0.008
6     0.263     1.228    -0.081
6    -1.262     1.274    -0.098
7    -1.812    -0.046     0.278
6    -1.182    -1.258    -0.289
6     0.301    -1.268     0.098
OC1=CCCCC1
8     2.252    -0.009    -0.069
6     0.916    -0.088     0.016
6     0.211    -1.235     0.080
6    -1.300    -1.253     0.136
6    -1.907     0.062    -0.376
6    -1.204     1.250     0.292
6     0.283     1.276    -0.056
OC1=CC(=O)OC1
8    -2.439    -0.419     0.019
6    -1.151    -0.134     0.002
6    -0.127    -1.014    -0.045
6     1.087    -0.226    -0.017
8     2.252    -0.593     0.035
8     0.801     1.097    -0.019
6    -0.627     1.260     0.013
OC1=CC(=O)NC1
8    -2.419     0.461     0.006
6    -1.128     0.139     0.000
6    -0.085     0.988    -0.005
6     1.121     0.165    -0.006
8     2.336     0.531     0.001
7     0.761    -1.129     0.015
6    -0.686    -1.298    -0.016
OC1=CC(=O)CC1
8    -2.345    -0.546    -0.018
6    -1.110    -0.111     0.006
6    -0.032    -0.941     0.038
6     1.151    -0.145     0.008
8     2.322    -0.550    -0.024
6     0.770     1.318     0.014
6    -0.749     1.340    -0.009
OC1=CC(=O)C1=O
8    -2.305    -0.386    -0.023
6    -0.997    -0.375     0.001
6    -0.036    -1.390     0.035
6     1.056    -0.394     0.008
8     2.265    -0.411    -0.026
6     0.009     0.683     0.011
8     0.015     1.906     0.007
O=c1ncnc[nH]1
8    -2.157    -0.072     0.001
6    -0.934     0.007     0.002
7    -0.269     1.191    -0.008
6     1.038     1.118     0.006
7     1.831     0.016     0.004
6     1.158    -1.092    -0.010
7    -0.181    -1.152     0.004
O=c1nccc[nH]1
8     2.131     0.066    -0.034
6     0.886    -0.019     0.009
7     0.233    -1.206     0.014
6    -1.118    -1.205     0.018
6    -1.872     0.013    -0.038
6    -1.200     1.163    -0.021
7     0.166     1.172     0.051
O=c1cncc[nH]1
8     2.183    -0.099     0.032
6     0.951    -0.059    -0.009
6     0.070    -1.241    -0.037
7    -1.234    -1.106     0.003
6    -1.791     0.133     0.038
6    -1.054     1.261    -0.002
7     0.304     1.138    -0.031
O=c1ccocc1
8     2.266    -0.021     0.026
6     1.030    -0.008    -0.015
6     0.265     1.231    -0.028
6    -1.067     1.155     0.006
8    -1.783     0.005     0.019
6    -1.096    -1.150    -0.001
6     0.223    -1.208    -0.023
O=c1ccnco1
8     2.177    -0.053    -0.009
6     0.976    -0.127     0.008
6     0.147    -1.291     0.014
6    -1.204    -1.173    -0.013
7    -1.824     0.076     0.000
6    -1.072     1.116    -0.001
8     0.285     1.094     0.003
O=c1ccnc[nH]1
8     2.220     0.010    -0.017
6     0.980    -0.057     0.011
6     0.211    -1.275    -0.010
6    -1.165    -1.162     0.023
7    -1.830     0.041    -0.013
6    -1.126     1.135    -0.027
7     0.237     1.112     0.035
O=c1cccn[nH]1
8    -2.201    -0.066     0.021
6    -0.971     0.042    -0.007
6    -0.239     1.283    -0.011
6     1.110     1.288    -0.009
6     1.814     0.041     0.024
7     1.204    -1.108     0.009
7    -0.161    -1.093    -0.030
O=c1cccco1
8     2.140     0.073     0.007
6     0.915     0.128     0.003
6     0.116     1.288    -0.006
6    -1.258     1.209    -0.003
6    -1.863    -0.072     0.006
6    -1.117    -1.170     0.009
8     0.267    -1.112    -0.015
O=c1cccc[nH]1
8     2.176     0.010     0.000
6     0.926     0.065    -0.001
6     0.153     1.254     0.001
6    -1.204     1.191     0.000
6    -1.894    -0.050    -0.002
6    -1.133    -1.182     0.002
7     0.217    -1.108    -0.000
O=c1cc[nH]cc1
8    -2.249     0.024    -0.024
6    -1.009    -0.041     0.006
6    -0.221     1.196     0.027
6     1.137     1.198     0.004
7     1.821     0.015    -0.029
6     1.165    -1.157     0.001
6    -0.200    -1.246     0.027
O=c1[nH]ncn[nH+]1
8    -2.198    -0.002     0.002
6    -0.974    -0.002    -0.001
7    -0.223     1.155    -0.003
7     1.144     1.191     0.003
6     1.743     0.002    -0.001
7     1.147    -1.190     0.001
7    -0.217    -1.155    -0.001
O=c1[nH][nH]c(=O)[nH]1
8    -2.290    -0.525     0.076
6    -1.151    -0.141    -0.003
7    -0.725     1.180    -0.017
7     0.724     1.183    -0.015
6     1.145    -0.138     0.002
8     2.292    -0.525     0.074
7     0.004    -0.923    -0.139
O=c1[n-]cncn1
8    -2.158    -0.005    -0.000
6    -0.906    -0.003     0.001
7    -0.241     1.188     0.014
6     1.079     1.104    -0.018
7     1.843     0.009    -0.001
6     1.092    -1.100     0.019
7    -0.221    -1.192    -0.016
O=[P@@H]1CNCCO1
8    -2.228     0.096    -0.349
15    -0.910     0.087     0.315
6     0.199     1.425    -0.223
7     1.571     1.114     0.222
6     2.088    -0.119    -0.408
6     1.323    -1.319     0.138
8    -0.096    -1.231    -0.084
O=S1(=O)NCCO1
8    -1.339     0.391     1.123
16    -0.561     0.035    -0.015
8    -1.248    -0.389    -1.189
7     0.547     1.187    -0.428
6     1.904     0.744     0.048
6     1.785    -0.787    -0.061
8     0.462    -1.080     0.480
O=S1(=O)NCCN1
8     1.175    -0.696     1.111
16     0.559    -0.003     0.006
8     1.484     0.555    -0.934
7    -0.514     1.139     0.509
6    -1.908     0.675     0.178
6    -1.868    -0.727    -0.127
7    -0.565    -0.926    -0.770
O=S1(=O)CCCC1
8     1.060    -0.740    -1.134
16     0.592    -0.002     0.003
8     1.555     0.595     0.877
6    -0.617     1.233    -0.602
6    -1.985     0.740    -0.098
6    -1.875    -0.780     0.139
6    -0.586    -0.995     0.895
O=S1(=O)C=CC=C1
8    -1.318    -0.030    -1.231
16    -0.569    -0.003     0.000
8    -1.323     0.029     1.229
6     0.638     1.298    -0.031
6     1.869     0.751    -0.009
6     1.878    -0.740     0.010
6     0.652    -1.301     0.033
O=P1OCCCO1
8     2.156     0.006     0.327
15     0.838    -0.000    -0.305
8    -0.026     1.255     0.109
6    -1.462     1.271    -0.157
6    -2.082    -0.019     0.377
6    -1.439    -1.267    -0.196
8    -0.013    -1.250     0.136
O=C[O-][H]OC=O
8    -2.269    -0.664    -0.355
6    -2.022     0.477    -0.029
8    -0.877     0.898     0.352
1    -0.034    -0.050     0.452
8     0.841    -0.847     0.358
6     2.006    -0.493     0.010
8     2.318     0.629    -0.370
O=C[O-][H+][O]=CN
8     1.397     1.126    -0.066
6     1.863     0.002    -0.014
8     1.204    -1.089     0.086
1    -0.056    -0.968     0.021
8    -1.233    -1.045    -0.072
6    -1.980     0.001    -0.022
7    -1.458     1.219     0.088
O=C[O-][H+][O-]C=O
8     2.458    -0.628    -0.005
6     2.045     0.524     0.013
8     0.820     0.900    -0.009
1     0.000    -0.000     0.000
8    -0.820    -0.900     0.009
6    -2.044    -0.524    -0.013
8    -2.458     0.628     0.005
O=C1[N-][N-]=CN=N1
8    -2.123    -0.007    -0.097
6    -0.893    -0.004     0.012
7    -0.211    -1.204     0.105
7     1.098    -1.182    -0.002
6     1.684     0.007    -0.123
7     1.078     1.188    -0.002
7    -0.219     1.204     0.105
O=C1SCC(=O)N1
8    -1.902    -1.330     0.023
6    -0.931    -0.616    -0.008
16    -0.965     1.140    -0.006
6     0.842     1.289     0.016
6     1.379    -0.142    -0.000
8     2.543    -0.425     0.011
7     0.371    -1.059    -0.032
O=C1ON=CC1=C
8     1.805     0.819     0.022
6     0.676     0.392     0.007
8    -0.383     1.284    -0.041
7    -1.644     0.566    -0.010
6    -1.348    -0.694     0.050
6     0.081    -0.954     0.034
6     0.613    -2.206    -0.053
O=C1OC[C@H]2[C@@H]1C2
8    -2.027    -0.411     0.027
6    -0.854    -0.127     0.053
8    -0.425     1.115    -0.281
6     0.965     1.303     0.118
6     1.502    -0.077     0.434
6     0.292    -0.976     0.414
6     1.361    -1.060    -0.681
O=C1OC[C@@H]2[C@H]1C2
8    -2.029    -0.402    -0.004
6    -0.861    -0.131    -0.064
8    -0.425     1.119     0.252
6     0.973     1.313    -0.100
6     1.515    -0.069    -0.403
6     0.289    -1.000    -0.436
6     1.354    -1.069     0.672
O=C1OCOC=C1
8     2.192    -0.110    -0.078
6     1.010    -0.103     0.037
8     0.336     1.092    -0.117
6    -0.986     1.113     0.357
8    -1.758     0.069    -0.225
6    -1.184    -1.153    -0.035
6     0.135    -1.257     0.202
O=C1OCC[C@H]1O
8     0.625     1.779    -0.044
6     0.025     0.740     0.102
8    -1.296     0.659    -0.096
6    -1.741    -0.746     0.005
6    -0.459    -1.542    -0.128
6     0.609    -0.623     0.457
8     1.847    -0.809    -0.187
O=C1OCC[C@H]1C
8    -1.344     1.326    -0.040
6    -0.387     0.592    -0.078
8     0.853     1.055     0.185
6     1.853     0.007    -0.033
6     1.050    -1.287     0.023
6    -0.357    -0.863    -0.379
6    -1.505    -1.619     0.273
O=C1OCC[C@@H]1C
8     1.283    -1.377    -0.008
6     0.361    -0.606     0.069
8    -0.894    -1.031    -0.118
6    -1.835     0.071     0.032
6    -0.990     1.317    -0.099
6     0.379     0.862     0.379
6     1.567     1.564    -0.213
O=C1OCCN1C
8     1.158    -1.472     0.015
6     0.298    -0.626     0.018
8    -1.026    -0.960    -0.024
6    -1.835     0.226    -0.057
6    -0.837     1.407     0.064
7     0.430     0.711     0.062
6     1.697     1.403    -0.085
O=C1OCCCO1
8     2.089     0.014    -0.075
6     0.889     0.008    -0.003
8     0.229    -1.158    -0.075
6    -1.174    -1.208     0.333
6    -1.864    -0.048    -0.362
6    -1.232     1.246     0.070
8     0.220     1.146     0.121
O=C1OCCC=C1
8    -2.119    -0.096     0.086
6    -0.921    -0.092    -0.029
8    -0.292     1.109     0.087
6     1.103     1.198    -0.306
6     1.914     0.062     0.282
6     1.209    -1.227     0.024
6    -0.093    -1.292    -0.201
O=C1OCC=C1O
8     0.356     1.857    -0.028
6    -0.085     0.728     0.004
8    -1.401     0.471     0.031
6    -1.609    -0.971     0.004
6    -0.220    -1.566    -0.044
6     0.649    -0.543    -0.004
8     1.995    -0.563     0.027
O=C1OCC=C1Cl
8     0.405     1.894     0.026
6     0.644     0.703     0.010
8     1.912     0.247    -0.017
6     1.897    -1.198    -0.092
6     0.438    -1.564     0.109
6    -0.272    -0.416     0.045
17    -1.962    -0.128    -0.028
O=C1OCC=C1C
8     0.792     1.697    -0.015
6     0.138     0.685     0.002
8    -1.215     0.717     0.021
6    -1.727    -0.644    -0.011
6    -0.487    -1.496    -0.013
6     0.595    -0.712     0.005
6     2.044    -1.048     0.010
O=C1OCC=C1Br
8     1.154     1.890     0.022
6     1.294     0.717     0.004
8     2.529     0.159    -0.032
6     2.425    -1.281    -0.004
6     0.982    -1.533     0.036
6     0.328    -0.386     0.007
35    -1.493    -0.037    -0.004
O=C1OCC(=O)N1
8     2.217     0.600     0.013
6     1.098     0.189    -0.006
8     0.778    -1.129     0.009
6    -0.658    -1.301    -0.018
6    -1.198     0.116     0.005
8    -2.352     0.458     0.016
7    -0.084     0.936    -0.028
O=C1OC=NC1=C
8    -1.958    -0.089    -0.021
6    -0.769     0.077     0.006
8    -0.242     1.367     0.027
6     1.134     1.209    -0.007
7     1.549     0.002    -0.022
6     0.400    -0.817    -0.004
6     0.359    -2.174     0.022
O=C1N[N-]C=NN1
8     2.196     0.005     0.019
6     0.970     0.000    -0.002
7     0.227    -1.153    -0.034
7    -1.138    -1.195     0.016
6    -1.740    -0.004     0.016
7    -1.154     1.186    -0.005
7     0.217     1.158    -0.011
O=C1NNC=NN1
8    -2.196    -0.052     0.053
6    -0.989    -0.007    -0.014
7    -0.250     1.159     0.160
7     1.109     1.177    -0.221
6     1.783    -0.026     0.108
7     1.154    -1.143     0.169
7    -0.186    -1.105    -0.248
O=C1NN=C(C1)C
8     2.304    -0.412    -0.092
6     1.128    -0.137    -0.002
7     0.571     1.107     0.049
7    -0.850     1.063     0.004
6    -1.207    -0.164     0.007
6    -0.033    -1.112     0.158
6    -2.630    -0.570    -0.102
O=C1NCNC1=O
8    -1.299    -1.475     0.000
6    -0.332    -0.764    -0.016
7     0.973    -1.132     0.016
6     1.883     0.005     0.001
7     0.973     1.140    -0.004
6    -0.343     0.759    -0.020
8    -1.312     1.467     0.015
O=C1NCC[C@H]1C
8     1.393    -1.301     0.039
6     0.370    -0.617    -0.052
7    -0.883    -1.090     0.082
6    -1.925    -0.086    -0.056
6    -1.103     1.242     0.168
6     0.294     0.857    -0.344
6     1.539     1.608     0.137
O=C1NCCCO1
8    -2.132    -0.017    -0.083
6    -0.919    -0.065    -0.003
7    -0.205    -1.200     0.062
6     1.241    -1.243     0.167
6     1.885     0.026    -0.374
6     1.198     1.220     0.232
8    -0.244     1.115     0.013
O=C1NCCCN1
8     2.164     0.004    -0.080
6     0.932     0.022     0.003
7     0.230    -1.179     0.051
6    -1.245    -1.214     0.159
6    -1.858     0.003    -0.336
6    -1.232     1.226     0.179
7     0.217     1.143     0.034
O=C1NCCC=C1
8    -2.165    -0.090     0.102
6    -0.936    -0.025    -0.007
7    -0.281     1.173     0.032
6     1.157     1.227    -0.284
6     1.882     0.040     0.362
6     1.219    -1.255    -0.060
6    -0.110    -1.235    -0.183
O=C1NCC=CN1
8     2.159    -0.025     0.001
6     0.928     0.026    -0.002
7     0.217     1.149     0.157
6    -1.205     1.256    -0.214
6    -1.898    -0.058     0.092
6    -1.172    -1.203     0.084
7     0.187    -1.138    -0.124
O=C1NCC=C1O
8     1.061    -1.589     0.018
6     0.175    -0.754    -0.016
7    -1.186    -0.949    -0.015
6    -1.930     0.334     0.012
6    -0.818     1.351     0.012
6     0.373     0.732    -0.012
8     1.629     1.172    -0.002
O=C1NCC=C1C
8    -1.149    -1.510     0.007
6    -0.253    -0.658    -0.005
7     1.084    -0.960    -0.022
6     1.887     0.259     0.053
6     0.829     1.320    -0.033
6    -0.414     0.801    -0.023
6    -1.783     1.410     0.025
O=C1NCC1(Cl)Cl
8    -1.753    -0.285    -1.413
6    -1.292    -0.117    -0.304
7    -1.840     0.042     0.927
6    -0.557     0.098     1.667
6     0.127     0.007     0.270
17     0.928     1.490    -0.228
17     1.173    -1.373    -0.054
O=C1NCC1(C)C
8    -1.624     1.016     0.020
6    -0.792     0.155    -0.024
7    -0.900    -1.221    -0.030
6     0.536    -1.463     0.004
6     0.744     0.090    -0.028
6     1.336     0.607     1.300
6     1.389     0.681    -1.243
O=C1NCC(=O)O1
8     2.207    -0.569    -0.005
6     1.111    -0.065     0.001
7     0.728     1.187     0.027
6    -0.703     1.365    -0.034
6    -1.148    -0.074     0.012
8    -2.248    -0.523     0.006
8    -0.040    -0.869    -0.009
O=C1NCC(=O)N1
8     2.265     0.560    -0.028
6     1.111     0.113     0.004
7     0.745    -1.166     0.003
6    -0.708    -1.349     0.004
6    -1.172     0.114     0.014
8    -2.311     0.516    -0.032
7    -0.032     0.898     0.047
O=C1NC=NC1=C
8    -1.963    -0.338    -0.025
6    -0.746    -0.300     0.010
7     0.109    -1.413     0.039
6     1.431    -0.954    -0.022
7     1.509     0.349    -0.016
6     0.206     0.827    -0.000
6    -0.164     2.118     0.019
O=C1CSC(=S)N1
8     2.691    -1.042    -0.013
6     1.664    -0.425     0.005
6     1.546     1.066     0.044
16    -0.202     1.459    -0.015
6    -0.696    -0.202    -0.002
16    -2.258    -0.651     0.006
7     0.402    -1.037    -0.005
O=C1CSC(=N)N1
8    -2.536     0.351     0.065
6    -1.355     0.118    -0.018
6    -0.771    -1.248    -0.111
16     1.028    -1.110     0.037
6     0.953     0.648    -0.010
7     1.923     1.465    -0.000
7    -0.373     1.090    -0.040
O=C1COCCN1
8    -2.196    -0.177    -0.098
6    -0.992    -0.009    -0.001
6    -0.101    -1.240    -0.090
8     1.239    -1.035     0.303
6     1.739     0.079    -0.439
6     1.085     1.359     0.046
7    -0.391     1.222     0.180
O=C1CNCCO1
8    -2.150     0.156     0.136
6    -0.957     0.075    -0.012
6    -0.115     1.332    -0.248
7     1.322     1.124    -0.009
6     1.853    -0.189     0.403
6     1.038    -1.229    -0.354
8    -0.374    -1.131     0.030
O=C1CNCCN1
8     2.184    -0.171    -0.070
6     0.947    -0.014     0.015
6     0.119    -1.258    -0.000
7    -1.323    -1.119     0.211
6    -1.789     0.115    -0.408
6    -1.082     1.283     0.209
7     0.376     1.206     0.026
O=C1CNC=CN1
8    -2.177     0.087    -0.161
6    -0.975     0.010     0.033
6    -0.140     1.225     0.393
7     1.192     1.131    -0.233
6     1.842    -0.106    -0.080
6     1.119    -1.195     0.094
7    -0.288    -1.173     0.039
O=C1CNC(=S)N1
8     2.678    -0.741     0.010
6     1.596    -0.194    -0.012
6     1.321     1.327    -0.027
7    -0.140     1.311     0.026
6    -0.676     0.091     0.006
16    -2.280    -0.302    -0.004
7     0.380    -0.823     0.001
O=C1CC[C@H]2[C@@H]1C2
8     2.094    -0.251    -0.092
6     0.914    -0.025     0.023
6     0.276     1.270     0.474
6    -1.079     1.303    -0.238
6    -1.444    -0.152    -0.465
6    -0.175    -0.979    -0.364
6    -1.282    -1.082     0.693
O=C1CCSCC1
8     2.447    -0.002     0.404
6     1.383    -0.016    -0.184
6     0.671     1.285    -0.516
6    -0.602     1.355     0.345
16    -1.765     0.014    -0.005
6    -0.649    -1.366     0.326
6     0.648    -1.294    -0.494
O=C1CCO[C@H]1C
8    -1.939     0.503    -0.079
6    -0.736     0.425    -0.055
6     0.225     1.498     0.336
6     1.569     0.925    -0.071
8     1.395    -0.497    -0.024
6     0.059    -0.819    -0.430
6    -0.391    -2.037     0.358
O=C1CCOCC1
8     2.240    -0.004     0.177
6     1.059    -0.004    -0.080
6     0.277    -1.277    -0.257
6    -1.144    -1.183     0.292
8    -1.766     0.014    -0.173
6    -1.113     1.183     0.325
6     0.289     1.266    -0.287
O=C1CCOC=C1
8    -2.277     0.015    -0.049
6    -1.044     0.003     0.009
6    -0.274    -1.244     0.281
6     1.112    -1.183    -0.324
8     1.809     0.033     0.097
6     1.077     1.155     0.042
6    -0.248     1.205    -0.071
O=C1CCNCC1
8    -2.225     0.018     0.133
6    -1.030    -0.015    -0.040
6    -0.236     1.181    -0.446
6     1.121     1.289     0.261
7     1.844     0.007     0.178
6     1.206    -1.212    -0.321
6    -0.248    -1.274     0.160
O=C1CCNC=C1
8     2.248    -0.018    -0.042
6     1.013     0.017    -0.002
6     0.221    -1.251     0.262
6    -1.209    -1.211    -0.283
7    -1.848     0.064     0.082
6    -1.107     1.182     0.068
6     0.242     1.213    -0.085
O=C1CCC[C@H]1C
8    -1.963    -0.261     0.122
6    -0.748    -0.277     0.095
6     0.089    -1.469    -0.307
6     1.514    -0.930    -0.378
6     1.533     0.233     0.641
6     0.140     0.899     0.482
6     0.088     1.891    -0.696
O=C1CCC[C@@H]1C
8     1.486    -1.228     0.041
6     0.419    -0.644     0.040
6    -0.937    -1.260    -0.246
6    -1.941    -0.152     0.112
6    -1.160     1.150    -0.102
6     0.261     0.847     0.380
6     1.379     1.695    -0.238
O=C1CCCN1C
8    -1.462    -1.218    -0.039
6    -0.394    -0.627    -0.005
6     0.993    -1.251     0.126
6     1.947    -0.100    -0.122
6     1.104     1.170     0.050
7    -0.264     0.694    -0.013
6    -1.394     1.622     0.019
O=C1CCCCO1
8    -2.084    -0.162     0.259
6    -0.928    -0.077    -0.051
6    -0.076    -1.246    -0.505
6     1.322    -1.259     0.152
6     1.809     0.151     0.452
6     1.091     1.161    -0.362
8    -0.331     1.116    -0.023
O=C1CCCCN1
8    -2.196    -0.015    -0.067
6    -0.953    -0.029    -0.003
6    -0.193    -1.326    -0.042
6     1.293    -1.212     0.279
6     1.878     0.025    -0.384
6     1.199     1.270     0.147
7    -0.256     1.107     0.081
O=C1CCCCC1
8     2.161    -0.026     0.215
6     0.983     0.002    -0.084
6     0.244     1.291    -0.306
6    -1.172     1.267     0.292
6    -1.929     0.019    -0.159
6    -1.210    -1.272     0.297
6     0.205    -1.273    -0.325
O=C1CCCC=C1
8     2.185    -0.006    -0.073
6     0.969    -0.002     0.024
6     0.206     1.287     0.303
6    -1.188     1.220    -0.337
6    -1.956    -0.010     0.124
6    -1.126    -1.252     0.022
6     0.183    -1.236    -0.040
O=C1CCCC1=C
8     1.593     1.083    -0.084
6     0.485     0.587     0.056
6    -0.808     1.335     0.203
6    -1.862     0.341    -0.272
6    -1.314    -1.061     0.113
6     0.190    -0.876     0.059
6     1.185    -1.769    -0.046
O=C1CCC=NN1
8    -2.206     0.063    -0.050
6    -0.973    -0.027     0.011
6    -0.269    -1.339     0.180
6     1.193    -1.310    -0.163
6     1.848     0.027     0.015
7     1.187     1.135     0.052
7    -0.209     1.064    -0.031
O=C1CCC=CO1
8     2.108    -0.091    -0.195
6     0.935    -0.097     0.057
6     0.114    -1.258     0.433
6    -1.238    -1.264    -0.276
6    -1.878     0.099    -0.120
6    -1.110     1.169     0.121
8     0.277     1.106     0.033
O=C1CCC=CN1
8    -2.175     0.019     0.001
6    -0.971    -0.044    -0.040
6    -0.188    -1.320    -0.290
6     1.222    -1.209     0.391
6     1.870     0.048    -0.155
6     1.191     1.182    -0.188
7    -0.194     1.129     0.241
O=C1CCC(=O)O1
8    -2.206     0.542     0.059
6    -1.131     0.076    -0.041
6    -0.725    -1.366    -0.226
6     0.709    -1.361     0.235
6     1.139     0.068     0.030
8     2.211     0.534    -0.081
8     0.001     0.863     0.023
O=C1CCC(=O)N1
8    -2.275     0.572     0.026
6    -1.163     0.107    -0.009
6    -0.780    -1.381     0.032
6     0.771    -1.344    -0.039
6     1.166     0.096    -0.009
8     2.278     0.561     0.044
7     0.002     0.867    -0.059
O=C1CC=C(N1)C
8     2.204     0.571    -0.017
6     1.080     0.099     0.005
6     0.649    -1.352     0.011
6    -0.851    -1.263    -0.009
6    -1.211     0.045    -0.002
7    -0.065     0.834     0.024
6    -2.528     0.738    -0.011
O=C1C=CC[C@H]1C
8     1.919    -0.417    -0.151
6     0.701    -0.352    -0.103
6    -0.236    -1.357     0.381
6    -1.499    -0.944     0.230
6    -1.574     0.400    -0.475
6    -0.103     0.883    -0.459
6     0.155     1.926     0.627
O=C1C=CC[C@@H]1C
8     1.810     0.724    -0.116
6     0.614     0.480    -0.086
6    -0.479     1.344     0.304
6    -1.679     0.734     0.155
6    -1.525    -0.709    -0.279
6     0.018    -0.894    -0.439
6     0.640    -1.920     0.500
O=C1C=CCC=C1
8    -2.176     0.007    -0.066
6    -0.954     0.002     0.010
6    -0.185     1.284     0.049
6     1.148     1.225     0.052
6     1.966    -0.006    -0.123
6     1.128    -1.236     0.022
6    -0.204    -1.279     0.078
O=C1C=CC(=O)O1
8     2.205    -0.520    -0.014
6     1.127    -0.061    -0.003
6     0.673     1.343    -0.043
6    -0.669     1.364     0.046
6    -1.123    -0.070     0.031
8    -2.220    -0.520    -0.047
8     0.009    -0.895     0.038
O=C1C=CC(=O)N1
8    -2.278     0.515     0.007
6    -1.149     0.100     0.002
6    -0.663    -1.315     0.005
6     0.661    -1.307    -0.007
6     1.142     0.106    -0.010
8     2.283     0.508     0.014
7     0.001     0.903    -0.016
O1CCC=COC1
8    -0.973    -1.095    -0.225
6    -1.613     0.097     0.272
6    -1.022     1.358    -0.244
6     0.438     1.565     0.115
6     1.421     0.690     0.112
8     1.358    -0.651    -0.222
6     0.262    -1.384     0.341
O/N=C/1\OCC=C1
8    -2.309    -0.371     0.043
7    -1.404     0.730     0.006
6    -0.196     0.334    -0.043
8     0.186    -0.968    -0.070
6     1.632    -1.030     0.051
6     2.044     0.414     0.043
6     0.984     1.215    -0.021
Nn1cn[nH]c1=[NH2+]
7     1.596    -1.346    -0.004
7     0.369    -0.654     0.002
6    -0.920    -1.124     0.003
7    -1.778    -0.154     0.001
7    -0.991     0.992    -0.005
6     0.309     0.701    -0.001
7     1.329     1.524     0.003
Nn1cn[nH]c1=S
7    -0.221    -2.129    -0.000
7    -0.562    -0.773    -0.004
6    -1.853    -0.305     0.005
7    -1.871     0.997     0.003
7    -0.530     1.346    -0.005
6     0.297     0.299    -0.004
16     1.973     0.246     0.002
Nn1cn[nH]c1=O
7     1.348     1.598    -0.015
7     0.282     0.698     0.022
6    -1.047     1.041     0.009
7    -1.794    -0.012    -0.020
7    -0.894    -1.072     0.006
6     0.382    -0.672     0.010
8     1.426    -1.337    -0.008
Nn1cn[nH+]c1N
7     1.606     1.325    -0.012
7     0.381     0.648     0.006
6    -0.901     1.154     0.017
7    -1.754     0.177    -0.004
7    -1.007    -1.001    -0.010
6     0.279    -0.699    -0.007
7     1.307    -1.540     0.012
Nc1ncncn1
7    -2.258    -0.004    -0.019
6    -0.914    -0.008    -0.000
7    -0.278    -1.210     0.025
6     1.060    -1.114    -0.008
7     1.805     0.004    -0.018
6     1.041     1.122     0.007
7    -0.287     1.210     0.013
Nc1ncccn1
7    -2.203    -0.001     0.012
6    -0.856     0.009    -0.004
7    -0.252    -1.199    -0.016
6     1.085    -1.197     0.009
6     1.812    -0.011     0.009
6     1.102     1.188    -0.004
7    -0.240     1.209    -0.005
Nc1nccc[nH+]1
7     2.210     0.068    -0.012
6     0.889    -0.006     0.002
7     0.278    -1.198     0.019
6    -1.051    -1.178    -0.014
6    -1.835    -0.015    -0.006
6    -1.146     1.160     0.004
7     0.208     1.164     0.006
Nc1cnccn1
7    -2.266    -0.193    -0.006
6    -0.935    -0.107     0.005
6    -0.054    -1.225     0.002
7     1.269    -1.059     0.001
6     1.750     0.182    -0.004
6     0.893     1.273    -0.004
7    -0.421     1.147     0.006
Nc1cncc[nH+]1
7    -2.290     0.120     0.003
6    -0.975     0.080     0.001
6    -0.098     1.224    -0.002
7     1.208     1.092    -0.001
6     1.765    -0.140     0.003
6     0.985    -1.262     0.002
7    -0.357    -1.129    -0.004
Nc1ccncn1
7     2.298     0.053    -0.043
6     0.949     0.079     0.009
6     0.209     1.286     0.058
6    -1.163     1.105    -0.017
7    -1.791    -0.069    -0.042
6    -0.986    -1.126     0.023
7     0.343    -1.136     0.023
Nc1ccncc1
7     2.371     0.014     0.003
6     1.017     0.004    -0.003
6     0.272     1.190    -0.002
6    -1.109     1.135     0.001
7    -1.827     0.001     0.001
6    -1.102    -1.129     0.001
6     0.288    -1.217    -0.002
Nc1cccnc1
7     2.343    -0.082    -0.017
6     0.975    -0.021     0.009
6     0.321     1.226     0.022
6    -1.045     1.284    -0.007
6    -1.769     0.081    -0.020
7    -1.185    -1.109     0.009
6     0.168    -1.180     0.005
Nc1ccccn1
7     2.246    -0.077    -0.031
6     0.919    -0.078     0.007
6     0.157    -1.277     0.047
6    -1.214    -1.174    -0.014
6    -1.833     0.074    -0.040
6    -1.016     1.214     0.026
7     0.314     1.142     0.009
Nc1ccccc1
7     2.304     0.001     0.004
6     0.956    -0.001     0.002
6     0.238     1.204    -0.012
6    -1.140     1.211     0.007
6    -1.837    -0.000     0.004
6    -1.143    -1.208    -0.005
6     0.240    -1.207    -0.000
Nc1cccc[nH+]1
7    -2.265     0.024    -0.018
6    -0.944     0.071     0.004
6    -0.183     1.273     0.028
6     1.187     1.174    -0.012
6     1.833    -0.065    -0.019
6     1.071    -1.184     0.013
7    -0.275    -1.113     0.006
Nc1ccc[nH+]c1
7     2.317    -0.045    -0.006
6     0.972     0.018    -0.000
6     0.266     1.221     0.009
6    -1.085     1.226    -0.002
6    -1.783     0.043    -0.007
7    -1.110    -1.117     0.002
6     0.223    -1.152     0.005
Nc1cc[nH+]cc1
7    -2.338     0.013    -0.001
6    -1.004     0.011    -0.007
6    -0.239     1.195     0.009
6     1.109     1.141    -0.002
7     1.779    -0.017    -0.006
6     1.060    -1.155     0.007
6    -0.275    -1.188     0.000
NC1CCCCC1
7    -2.400     0.003     0.092
6    -0.986    -0.026    -0.302
6    -0.291     1.244     0.163
6     1.183     1.269    -0.217
6     1.903     0.029     0.303
6     1.234    -1.235    -0.220
6    -0.243    -1.284     0.168
NC1=CCC=CN1
7     2.296    -0.036     0.046
6     0.945    -0.094    -0.000
6     0.231    -1.259     0.085
6    -1.269    -1.260    -0.168
6    -1.844     0.107     0.136
6    -1.086     1.217     0.054
7     0.296     1.142    -0.138
N=c1ssnc1Cl
7    -0.824     2.088     0.018
6    -0.063     1.066    -0.007
16     1.682     0.940    -0.006
16     1.613    -1.157     0.015
7    -0.021    -1.334    -0.015
6    -0.693    -0.275    -0.041
17    -2.391    -0.370     0.007
N=c1cccc[nH]1
7    -2.304    -0.017     0.001
6    -0.945    -0.134     0.005
6    -0.126    -1.267    -0.003
6     1.231    -1.145    -0.002
6     1.837     0.108     0.004
6     1.043     1.205     0.000
7    -0.302     1.075    -0.004
N=c1cc[nH]cc1
7    -2.371    -0.019    -0.004
6    -1.020     0.064     0.003
6    -0.294    -1.155    -0.003
6     1.068    -1.192     0.006
7     1.774    -0.050    -0.002
6     1.152     1.135    -0.007
6    -0.210     1.228     0.009
N=c1[n-]cccn1
7     2.230     0.009     0.008
6     0.865     0.046    -0.003
7     0.277    -1.173    -0.010
6    -1.045    -1.184     0.001
6    -1.822    -0.059     0.014
6    -1.138     1.136    -0.009
7     0.186     1.217    -0.001
N=c1[cH-]cccc1
7     2.281     0.004     0.000
6     0.965    -0.079     0.002
6     0.165    -1.260    -0.001
6    -1.174    -1.186     0.001
6    -1.857     0.071    -0.001
6    -1.044     1.269     0.003
6     0.286     1.181    -0.003
N=C1CCNCC1
7     2.240     0.008     0.324
6     1.048    -0.063    -0.132
6     0.337     1.230    -0.397
6    -1.015     1.224     0.303
7    -1.807     0.057    -0.083
6    -1.114    -1.172     0.316
6     0.240    -1.295    -0.372
N=C1CCCCC1
7    -2.190    -0.013     0.355
6    -1.009    -0.083    -0.133
6    -0.335     1.215    -0.473
6     0.978     1.297     0.326
6     1.889     0.130    -0.044
6     1.218    -1.210     0.258
6    -0.187    -1.333    -0.348
N=C1C=CC=C[CH+]1
7    -2.285    -0.009     0.227
6    -1.019    -0.042    -0.081
6    -0.157    -1.215    -0.222
6     1.178    -1.187     0.022
6     1.801     0.043     0.231
6     1.108     1.222    -0.006
6    -0.245     1.189    -0.208
N#Cc1cscc1
7    -3.211     0.163     0.015
6    -2.077     0.105    -0.002
6    -0.652    -0.010    -0.014
6     0.234     1.039    -0.016
16     1.846     0.434     0.007
6     1.329    -1.194     0.011
6    -0.019    -1.291    -0.014
N#Cc1cocc1
7    -2.862    -0.025    -0.034
6    -1.722    -0.019     0.010
6    -0.284     0.010     0.036
6     0.547    -1.075     0.029
8     1.837    -0.629    -0.025
6     1.819     0.758    -0.030
6     0.530     1.193     0.027
N#Cc1cccs1
7    -2.953    -0.025    -0.014
6    -1.819    -0.115     0.007
6    -0.403    -0.256     0.012
6     0.286    -1.426     0.009
6     1.669    -1.227    -0.006
6     2.020     0.088    -0.015
16     0.634     1.111     0.004
N#Cc1ccco1
7    -2.760     0.020    -0.011
6    -1.627    -0.076     0.006
6    -0.204    -0.175     0.011
6     0.648    -1.199     0.003
6     1.954    -0.633    -0.006
6     1.811     0.701    -0.010
8     0.477     1.020     0.007
N#Cc1ccc[nH]1
7     2.774    -0.010     0.046
6     1.625     0.030    -0.020
6     0.211     0.080    -0.057
6    -0.631     1.183    -0.019
6    -1.940     0.663     0.036
6    -1.853    -0.709     0.033
7    -0.554    -1.060    -0.023
N#Cc1c[nH]nc1
7    -2.857    -0.010     0.005
6    -1.722    -0.056    -0.005
6    -0.293    -0.043    -0.002
6     0.450     1.110     0.000
7     1.757     0.723    -0.001
7     1.880    -0.643     0.006
6     0.654    -1.093    -0.005
N#Cc1c[nH]cc1
7     2.805    -0.014    -0.000
6     1.664     0.002    -0.002
6     0.243     0.019    -0.003
6    -0.569    -1.118    -0.000
7    -1.839    -0.666     0.005
6    -1.885     0.712    -0.012
6    -0.580     1.178     0.011
N#C[C@@H]1CNCC1
7     2.289     0.014    -0.561
6     1.362    -0.031     0.117
6     0.168    -0.002     0.988
6    -0.791    -1.166     0.587
7    -1.182    -0.695    -0.732
6    -1.352     0.777    -0.747
6    -0.677     1.217     0.563
N#C[C@@H]1CCCN1
7    -2.510    -0.025     0.506
6    -1.511     0.039    -0.055
6    -0.216     0.096    -0.778
6     0.618    -1.196    -0.593
6     1.445    -0.854     0.668
6     1.837     0.607     0.441
7     0.646     1.147    -0.235
N#C[BH-](C#N)C#N
7    -0.230     2.528     0.272
6    -0.127     1.458    -0.128
5     0.009    -0.033    -0.691
6     1.373    -0.643    -0.115
7     2.368    -1.044     0.284
6    -1.232    -0.863    -0.107
7    -2.157    -1.418     0.277
N#CC=S(=O)(C)C
7     2.909     0.198     0.060
6     1.887    -0.278    -0.176
6     0.642    -0.868    -0.475
16    -0.714    -0.006    -0.024
8    -1.499     0.709    -1.033
6    -0.206     1.113     1.241
6    -1.813    -1.126     0.782
N#CC1(CC1)C#N
7     2.181    -1.102     0.015
6     1.238    -0.461    -0.047
6     0.002     0.305    -0.021
6    -0.003     1.631     0.764
6    -0.078     1.674    -0.731
6    -1.195    -0.522     0.000
7    -2.151    -1.151     0.014
N#C/C=C(\C#N)/N
7     2.604    -0.310    -0.025
6     1.634     0.302     0.005
6     0.483     1.129     0.040
6    -0.763     0.582     0.011
6    -0.917    -0.857    -0.005
7    -1.065    -1.980     0.010
7    -1.913     1.299    -0.029
Ic1ccncc1
53     1.298    -0.001     0.000
6    -0.801     0.018    -0.009
6    -1.479    -1.189     0.006
6    -2.866    -1.157    -0.004
7    -3.576    -0.020     0.001
6    -2.897     1.140     0.006
6    -1.505     1.219    -0.003
Ic1cccnc1
53     1.276    -0.008    -0.003
6    -0.804     0.081     0.024
6    -1.491     1.271     0.005
6    -2.888     1.211     0.006
6    -3.512    -0.019    -0.024
7    -2.829    -1.170    -0.011
6    -1.492    -1.099     0.028
Ic1ccccn1
53    -1.261    -0.009    -0.003
6     0.835    -0.082     0.036
6     1.594    -1.232     0.022
6     2.977    -1.159    -0.019
6     3.552     0.086    -0.017
6     2.733     1.185     0.001
7     1.401     1.113     0.006
Ic1ccccc1
53    -1.260    -0.000    -0.003
6     0.836    -0.018     0.016
6     1.504     1.196     0.021
6     2.886     1.209    -0.002
6     3.615     0.023    -0.027
6     2.928    -1.187    -0.002
6     1.545    -1.220     0.020
Ic1ccc[nH+]c1
53     1.295     0.004     0.003
6    -0.817    -0.041    -0.030
6    -1.514    -1.250    -0.012
6    -2.908    -1.226    -0.001
6    -3.574    -0.010     0.025
7    -2.874     1.144     0.013
6    -1.518     1.151    -0.030
IC1CCCCC1
53    -1.277     0.001    -0.017
6     0.834     0.020     0.430
6     1.476     1.237    -0.113
6     3.080     1.264     0.161
6     3.633    -0.037    -0.366
6     2.987    -1.246     0.204
6     1.486    -1.253    -0.134
Fc1cscc1F
9     1.675     1.408     0.001
6     0.541     0.691    -0.001
6    -0.689     1.258    -0.004
16    -1.880    -0.002     0.003
6    -0.683    -1.257    -0.005
6     0.551    -0.684    -0.003
9     1.675    -1.408     0.003
Fc1cncnc1
9    -2.171    -0.036    -0.004
6    -0.843    -0.012     0.010
6    -0.168     1.207    -0.006
7     1.157     1.185     0.007
6     1.777     0.014    -0.009
7     1.216    -1.177     0.001
6    -0.098    -1.164     0.001
Fc1cccnc1
9     2.162     0.060    -0.004
6     0.806     0.004    -0.003
6     0.207    -1.224     0.003
6    -1.158    -1.270     0.005
6    -1.858    -0.081    -0.008
7    -1.274     1.115    -0.002
6     0.069     1.175     0.011
Fc1ccccn1
9    -2.092     0.074     0.005
6    -0.730     0.048    -0.002
6    -0.071     1.268    -0.012
6     1.324     1.185     0.009
6     1.918    -0.080     0.003
6     1.126    -1.192    -0.004
7    -0.221    -1.153    -0.000
Fc1ccccc1
9     2.137    -0.011    -0.002
6     0.780    -0.001     0.005
6     0.152     1.188    -0.006
6    -1.234     1.192     0.005
6    -1.946     0.002    -0.001
6    -1.259    -1.177    -0.006
6     0.127    -1.186     0.005
Fc1c[nH]cc1F
9    -1.327    -1.434     0.005
6    -0.217    -0.683    -0.015
6     1.091    -1.159     0.003
7     1.900    -0.043     0.010
6     1.162     1.103    -0.003
6    -0.170     0.694    -0.017
9    -1.253     1.494     0.008
Fc1c[c-]ccc1
9    -2.098     0.020     0.039
6    -0.805     0.018    -0.051
6    -0.177    -1.193    -0.026
6     1.194    -1.209     0.007
6     1.933    -0.040     0.026
6     1.279     1.185     0.016
6    -0.104     1.207    -0.034
F[C@H]1COC[C@@H]1O
9    -1.818    -0.517     0.313
6    -0.639    -0.564    -0.461
6    -0.360     0.803    -1.058
8     0.323     1.549    -0.004
6     0.729     0.679     1.029
6     0.542    -0.744     0.482
8     1.632    -1.065    -0.362
F[C@@H]1COC[C@H]1O
9    -1.824     0.592     0.332
6    -0.663     0.499    -0.448
6    -0.495    -0.933    -0.935
8     0.358    -1.583    -0.009
6     0.848    -0.669     0.993
6     0.562     0.742     0.420
8     1.618     1.151    -0.407
F[BH-]1NC=CC=[NH+]1
9     1.840    -0.000    -0.542
5     0.968     0.008     0.557
7     0.067     1.288     0.457
6    -1.137     1.242    -0.129
6    -1.666     0.007    -0.450
6    -1.141    -1.249    -0.109
7     0.072    -1.294     0.439
FC1CCCCC1
9    -2.171    -0.005     0.082
6    -0.844     0.007    -0.344
6    -0.168     1.227     0.181
6     1.290     1.258    -0.218
6     1.997     0.009     0.294
6     1.317    -1.246    -0.198
6    -0.157    -1.248     0.155
FC1(F)CSCC1
9    -1.169    -0.328    -1.204
6    -0.837     0.050     0.066
9    -1.997     0.431     0.644
6     0.154     1.189    -0.013
16     1.790     0.385    -0.023
6     1.125    -1.305     0.123
6    -0.213    -1.126     0.771
Cn1nccc1N
6    -0.780     1.939    -0.040
7    -0.088     0.681     0.030
7     1.306     0.700     0.023
6     1.645    -0.572    -0.019
6     0.520    -1.433    -0.026
6    -0.582    -0.563     0.019
7    -1.907    -0.842     0.003
Cn1nccc1C
6     1.052     1.815     0.019
7     0.178     0.655    -0.014
7    -1.175     0.824    -0.011
6    -1.678    -0.410     0.004
6    -0.656    -1.360     0.016
6     0.517    -0.650    -0.000
6     1.928    -1.120    -0.008
Cn1nc[nH]c1=S
6    -0.386     2.154    -0.015
7    -0.617     0.718     0.007
7    -1.903     0.218     0.013
6    -1.749    -1.058     0.005
7    -0.432    -1.392    -0.019
6     0.321    -0.239    -0.004
16     1.969    -0.122     0.005
Cn1cncc1C
6    -1.480    -1.556     0.018
7    -0.325    -0.670    -0.002
6     0.997    -1.011    -0.022
7     1.759     0.062    -0.009
6     0.901     1.140     0.029
6    -0.399     0.705     0.015
6    -1.692     1.432    -0.027
Cn1cn[nH]c1=S
6    -0.010    -2.200    -0.043
7    -0.552    -0.842     0.033
6    -1.865    -0.405     0.032
7    -1.911     0.894    -0.013
7    -0.588     1.296    -0.028
6     0.267     0.260     0.003
16     1.935     0.289     0.006
Cn1ccsc1=S
6     0.699     2.325    -0.001
7    -0.161     1.138    -0.000
6    -1.541     1.196    -0.006
6    -2.151    -0.009     0.014
16    -0.934    -1.262    -0.004
6     0.367    -0.115    -0.002
16     1.988    -0.507     0.002
Cn1ccnc1C
6    -1.597     1.451     0.019
7    -0.348     0.665    -0.005
6     0.943     1.154    -0.025
6     1.755     0.066     0.002
7     0.960    -1.041     0.019
6    -0.321    -0.669     0.010
6    -1.494    -1.562    -0.022
Cn1cc[nH]c1=[Se]
6     1.020    -2.200    -0.046
7     1.325    -0.765     0.014
6     2.605    -0.251     0.058
6     2.489     1.083     0.012
7     1.132     1.397    -0.050
6     0.412     0.241    -0.036
34    -1.428     0.059     0.008
Cn1cc[nH]c1=S
6     0.143    -2.173    -0.035
7     0.586    -0.780     0.031
6     1.916    -0.385     0.019
6     1.935     0.952    -0.009
7     0.604     1.388    -0.022
6    -0.236     0.289     0.006
16    -1.928     0.227     0.003
Cn1cc[nH+]c1C
6     1.547    -1.492    -0.003
7     0.344    -0.661     0.001
6    -0.954    -1.122     0.002
6    -1.755    -0.059     0.003
7    -0.945     1.063    -0.005
6     0.331     0.673    -0.002
6     1.532     1.532     0.004
Cn1cc[n+](c1)C
6     2.500     0.538    -0.039
7     1.083     0.132     0.004
6     0.672    -1.163    -0.007
6    -0.677    -1.167     0.005
7    -1.081     0.142     0.044
6     0.004     0.934     0.047
6    -2.501     0.538    -0.062
Cn1cc(cn1)Cl
6     3.005    -0.753     0.009
7     1.628    -0.246    -0.023
6     0.456    -0.949     0.011
6    -0.544     0.030     0.018
6     0.110     1.265     0.015
7     1.421     1.078    -0.009
17    -2.230    -0.191    -0.005
Cn1cc([nH+]n1)I
6    -4.191    -0.898    -0.036
7    -2.892    -0.250     0.027
6    -1.630    -0.919     0.029
6    -0.661     0.047    -0.004
7    -1.409     1.217     0.008
7    -2.721     1.037    -0.008
53     1.388    -0.054    -0.002
Clc1nscc1Cl
17     1.302    -1.724     0.010
6    -0.025    -0.645    -0.002
7    -1.238    -1.099    -0.028
16    -2.316     0.141    -0.007
6    -1.116     1.370     0.049
6     0.118     0.767     0.020
17     1.629     1.525    -0.015
Clc1ncncn1
17     2.074     0.000     0.020
6     0.322    -0.006    -0.028
7    -0.225     1.186    -0.045
6    -1.599     1.132     0.010
7    -2.313     0.007     0.046
6    -1.611    -1.124    -0.004
7    -0.234    -1.195    -0.033
Clc1ncccn1
17    -2.016     0.001    -0.002
6    -0.273     0.003     0.003
7     0.280     1.199     0.004
6     1.638     1.188     0.003
6     2.330    -0.013    -0.012
6     1.621    -1.192     0.004
7     0.266    -1.189     0.003
Clc1cncnc1
17     2.130    -0.002     0.001
6     0.417    -0.001    -0.001
6    -0.311     1.186    -0.011
7    -1.648     1.194     0.007
6    -2.219     0.002     0.005
7    -1.656    -1.194    -0.009
6    -0.319    -1.183     0.008
Clc1cnccn1
17     2.081    -0.067     0.001
6     0.336    -0.024    -0.004
6    -0.384    -1.181    -0.004
7    -1.748    -1.127     0.003
6    -2.295     0.053     0.002
6    -1.524     1.262    -0.003
7    -0.203     1.204     0.002
Clc1ccncn1
17     2.093     0.032    -0.008
6     0.354     0.023     0.018
6    -0.301     1.236     0.018
6    -1.689     1.149    -0.004
7    -2.336    -0.023    -0.020
6    -1.565    -1.117     0.004
7    -0.217    -1.165     0.009
Clc1ccncc1
17    -2.128    -0.003    -0.002
6    -0.402     0.029     0.003
6     0.314     1.215     0.007
6     1.696     1.122    -0.005
7     2.368    -0.031    -0.002
6     1.641    -1.150    -0.000
6     0.271    -1.172     0.003
Clc1cccnn1
17     2.069    -0.004     0.002
6     0.341    -0.063    -0.008
6    -0.320    -1.286     0.001
6    -1.678    -1.255    -0.001
6    -2.284     0.005     0.003
7    -1.602     1.141     0.002
7    -0.256     1.099    -0.003
Clc1cccnc1
17     2.113     0.027     0.004
6     0.376    -0.040     0.001
6    -0.298    -1.247    -0.013
6    -1.669    -1.236    -0.006
6    -2.332    -0.023     0.024
7    -1.689     1.146    -0.006
6    -0.344     1.130    -0.013
Clc1ccccn1
17    -2.050     0.026     0.001
6    -0.306     0.032     0.001
6     0.349     1.227    -0.006
6     1.704     1.190     0.001
6     2.381    -0.026     0.005
6     1.608    -1.159    -0.002
7     0.269    -1.151    -0.003
Clc1ccccc1
17    -2.082     0.001     0.005
6    -0.345    -0.007     0.003
6     0.321     1.207    -0.014
6     1.712     1.210    -0.002
6     2.407     0.006     0.017
6     1.723    -1.199     0.002
6     0.329    -1.219    -0.019
Clc1cccc[nH+]1
17     2.060     0.006     0.018
6     0.358     0.068    -0.018
6    -0.351     1.282    -0.053
6    -1.752     1.182     0.017
6    -2.379    -0.055     0.047
6    -1.625    -1.206    -0.006
7    -0.286    -1.106    -0.034
Clc1ccc(s1)Cl
17     2.854     0.212     0.018
6     1.220    -0.318    -0.009
6     0.702    -1.594    -0.008
6    -0.740    -1.531    -0.013
6    -1.218    -0.266    -0.013
16     0.024     0.920    -0.025
17    -2.863     0.212     0.019
Clc1cc[nH+]cc1
17     2.104     0.003    -0.020
6     0.395    -0.029     0.032
6    -0.317    -1.229     0.049
6    -1.688    -1.152    -0.009
7    -2.307     0.033    -0.050
6    -1.639     1.179     0.008
6    -0.272     1.184     0.037
Clc1c[nH]nc1C
17    -1.946    -0.114     0.001
6    -0.237    -0.269     0.001
6     0.464    -1.451    -0.006
7     1.778    -1.088    -0.001
7     1.937     0.266     0.004
6     0.711     0.772     0.005
6     0.472     2.244    -0.006
Clc1c[nH]cc1Cl
17     1.598     1.215     0.012
6     0.717    -0.256    -0.037
6     1.221    -1.540    -0.022
7     0.146    -2.383     0.021
6    -1.023    -1.673     0.021
6    -0.680    -0.335    -0.022
17    -1.735     1.015     0.000
Clc1c[n-]cc1Cl
17    -1.562     1.292    -0.024
6    -0.712    -0.202     0.055
6    -1.248    -1.494     0.069
7    -0.269    -2.421    -0.018
6     0.918    -1.738    -0.062
6     0.667    -0.357    -0.012
17     1.795     0.949     0.014
Clc1[nH]ccc1Cl
17     1.563     1.277     0.001
6     0.672    -0.184    -0.001
7     1.289    -1.373    -0.006
6     0.342    -2.366     0.005
6    -0.894    -1.748    -0.001
6    -0.667    -0.364     0.004
17    -1.887     0.845    -0.001
Clc1[nH+]cc([nH]1)Cl
17     2.637    -0.471    -0.030
6     1.072     0.126     0.041
7     0.730     1.416    -0.007
6    -0.680     1.490    -0.008
6    -1.114     0.198     0.042
7    -0.020    -0.644     0.094
17    -2.673    -0.449    -0.030
Clc1[nH+]c[nH]c1Cl
17    -1.765     1.059     0.008
6    -0.677    -0.216    -0.030
7    -1.076    -1.537    -0.010
6     0.014    -2.325     0.022
7     1.103    -1.524     0.009
6     0.686    -0.216    -0.025
17     1.746     1.084     0.003
Clc1[c-][c-]c[c-][c-]1
17     2.083    -0.002     0.007
6     0.343    -0.010    -0.013
6    -0.310     1.215    -0.012
6    -1.708     1.213    -0.003
6    -2.418     0.008     0.020
6    -1.727    -1.205     0.004
6    -0.329    -1.217    -0.018
Cl[Si@H]1NCC=CN1
17     2.105    -0.014     0.462
14     0.412    -0.031    -0.729
7    -0.592    -1.359    -0.379
6    -1.911    -1.281     0.298
6    -2.262     0.124     0.709
6    -1.681     1.264     0.336
7    -0.543     1.365    -0.481
Cl[Si-]1(Cl)(Cl)NC=[NH+]1
17     0.343    -1.823     0.849
14    -0.145    -0.053    -0.109
17     1.853     0.275    -0.816
17    -0.102     1.742     0.980
7    -1.029    -0.074    -1.654
6    -2.261    -0.092    -1.062
7    -2.040    -0.232     0.220
Cl[C@H]1CCCOC1
17    -1.724     0.068    -0.375
6    -0.475    -0.121     0.923
6     0.320    -1.392     0.713
6     1.197    -1.285    -0.528
6     2.016    -0.015    -0.483
8     1.184     1.148    -0.318
6     0.453     1.082     0.906
Cl[C@@H]1CCCOC1
17    -2.148    -0.030    -0.064
6    -0.425     0.043     0.411
6     0.205     1.314    -0.127
6     1.689     1.325     0.194
6     2.312     0.064    -0.384
8     1.694    -1.092     0.175
6     0.303    -1.202    -0.137
Cl[B-]1(Cl)NC(=[NH2+])N1
17    -1.266    -1.508     0.022
5    -0.219    -0.003     0.001
17    -1.266     1.506    -0.019
7     0.947     0.079     1.033
6     1.802     0.007    -0.004
7     3.144    -0.008     0.008
7     0.944    -0.071    -1.047
ClC1CCNCC1
17    -2.160    -0.001    -0.042
6    -0.391    -0.008     0.352
6     0.278    -1.287    -0.164
6     1.773    -1.245     0.228
7     2.335     0.014    -0.305
6     1.735     1.265     0.221
6     0.258     1.260    -0.159
Cc1scnc1C
6     0.554    -2.238     0.009
6     0.213    -0.783    -0.008
16    -1.440    -0.261    -0.003
6    -0.909     1.381     0.014
7     0.388     1.526    -0.004
6     1.019     0.289    -0.005
6     2.513     0.268     0.002
Cc1sccc1C
6    -0.686     2.174    -0.018
6    -0.264     0.741     0.030
16     1.425     0.323     0.000
6     1.082    -1.362    -0.017
6    -0.292    -1.608     0.005
6    -1.066    -0.411     0.005
6    -2.579    -0.397    -0.008
Cc1scc(n1)C
6     2.057     1.494     0.017
6     0.821     0.656    -0.006
16     0.928    -1.062    -0.005
6    -0.792    -1.157     0.016
6    -1.331     0.095    -0.003
7    -0.390     1.108    -0.014
6    -2.778     0.455     0.005
Cc1scc(c1)C
6    -2.262     1.331    -0.009
6    -0.927     0.647     0.011
16    -0.850    -1.057    -0.004
6     0.888    -1.073     0.011
6     1.381     0.209    -0.002
6     0.344     1.192     0.009
6     2.844     0.516    -0.010
Cc1onc(c1)C
6     2.541     0.505    -0.001
6     1.086     0.271    -0.007
8     0.686    -1.021     0.004
7    -0.738    -1.036    -0.004
6    -1.118     0.209     0.008
6     0.005     1.074     0.003
6    -2.566     0.509    -0.004
Cc1nocc1C
6    -1.220    -1.859    -0.004
6    -0.267    -0.715    -0.000
7     1.017    -0.936     0.004
8     1.634     0.343     0.008
6     0.639     1.247    -0.014
6    -0.580     0.669    -0.010
6    -1.935     1.293     0.013
Cc1nncnn1
6    -2.417     0.004    -0.021
6    -0.922    -0.001    -0.000
7    -0.309    -1.183     0.023
7     1.018    -1.187    -0.000
6     1.663    -0.007    -0.032
7     1.028     1.182     0.011
7    -0.299     1.190     0.011
Cc1ncncn1
6    -2.425    -0.010     0.023
6    -0.929     0.002    -0.012
7    -0.301    -1.186    -0.028
6     1.023    -1.103     0.018
7     1.753     0.003     0.019
6     1.008     1.112    -0.021
7    -0.318     1.181     0.002
Cc1ncccn1
6    -2.372    -0.016     0.014
6    -0.874     0.001    -0.004
7    -0.287     1.200    -0.002
6     1.061     1.193    -0.011
6     1.767     0.000     0.017
6     1.070    -1.197     0.005
7    -0.273    -1.184    -0.016
Cc1n[nH]c(c1)[O-]
6     2.644    -0.533    -0.017
6     1.184    -0.209     0.021
7     0.845     1.047     0.008
7    -0.548     1.084    -0.006
6    -1.091    -0.158    -0.017
6     0.023    -1.085     0.007
8    -2.332    -0.376     0.003
Cc1n[nH]c(c1)O
6     2.636     0.534     0.049
6     1.183     0.206    -0.037
7     0.840    -1.055    -0.002
7    -0.550    -1.074    -0.009
6    -1.066     0.166     0.011
6     0.027     1.081    -0.043
8    -2.341     0.372     0.024
Cc1n[nH]c(c1)N
6     2.570     0.602     0.005
6     1.133     0.197    -0.007
7     0.796    -1.093    -0.007
7    -0.592    -1.081     0.007
6    -1.093     0.176     0.011
6     0.001     1.023    -0.001
7    -2.442     0.461    -0.006
Cc1n[nH]c(c1)Cl
6    -3.090     0.742     0.005
6    -1.669     0.251     0.012
7    -1.422    -1.057     0.009
7    -0.078    -1.171    -0.010
6     0.500     0.033    -0.028
6    -0.480     0.979    -0.014
17     2.198     0.201     0.009
Cc1n[nH]c(=S)s1
6     3.117     0.359    -0.044
6     1.676    -0.056    -0.007
7     1.318    -1.294    -0.002
7    -0.071    -1.395     0.032
6    -0.789    -0.211     0.008
16    -2.409     0.058    -0.021
16     0.365     1.082     0.024
Cc1n[nH]c(=S)[nH]1
6    -2.940     0.825     0.004
6    -1.620     0.190     0.005
7    -1.388    -1.091    -0.003
7    -0.018    -1.182     0.004
6     0.634    -0.010    -0.010
16     2.269     0.229     0.003
7    -0.422     0.888    -0.005
Cc1n[nH]c(=O)[nH]1
6     2.522    -0.681    -0.008
6     1.146    -0.142     0.007
7     0.857     1.123     0.001
7    -0.542     1.145    -0.001
6    -1.072    -0.120     0.001
8    -2.257    -0.463    -0.003
7     0.035    -0.931     0.005
Cc1n[nH]c(=N)s1
6    -2.680    -0.128     0.014
6    -1.220     0.153    -0.001
7    -0.734     1.343     0.001
7     0.640     1.264    -0.012
6     1.204     0.051    -0.004
7     2.527    -0.058     0.017
16    -0.053    -1.142    -0.006
Cc1n[nH+]c(s1)[S-]
6    -3.123    -0.292    -0.075
6    -1.679     0.073    -0.017
7    -1.271     1.301     0.001
7     0.112     1.363     0.045
6     0.751     0.183     0.049
16    -0.404    -1.096     0.037
16     2.427    -0.055    -0.041
Cc1cscc1C
6    -2.014    -1.540    -0.015
6    -0.758    -0.716    -0.013
6     0.508    -1.245     0.028
16     1.700    -0.000     0.009
6     0.504     1.250    -0.039
6    -0.756     0.717    -0.034
6    -2.021     1.533     0.050
Cc1csc(n1)N
6    -2.786     0.497    -0.009
6    -1.345     0.092    -0.000
6    -0.861    -1.165    -0.008
16     0.891    -1.114     0.001
6     0.812     0.629     0.020
7    -0.395     1.110     0.015
7     1.940     1.395    -0.020
Cc1csc(c1)Br
6    -3.459    -1.596     0.019
6    -2.329    -0.596    -0.014
6    -2.424     0.770    -0.038
16    -0.853     1.504     0.011
6    -0.104    -0.021     0.023
6    -1.016    -1.038    -0.002
35     1.745    -0.231    -0.003
Cc1csc([nH+]1)[S-]
6     2.856    -1.379     0.004
6     1.696    -0.426     0.001
6     1.649     0.920     0.000
16    -0.030     1.442    -0.000
6    -0.625    -0.173    -0.001
7     0.430    -0.999    -0.007
16    -2.246    -0.609     0.002
Cc1csc(=S)[nH]1
6    -2.910     1.292    -0.073
6    -1.700     0.441     0.010
6    -1.606    -0.886    -0.046
16     0.031    -1.427     0.010
6     0.641     0.185     0.048
16     2.244     0.599    -0.040
7    -0.427     1.010     0.122
Cc1csc(=N)[nH]1
6     2.812    -0.517     0.009
6     1.376    -0.100    -0.006
6     0.848     1.122    -0.004
16    -0.869     1.135     0.002
6    -0.901    -0.606     0.003
7    -1.930    -1.421     0.001
7     0.373    -1.090    -0.007
Cc1cnn(c1)C
6     2.621    -0.537     0.029
6     1.188    -0.098    -0.014
6     0.587     1.194     0.006
7    -0.761     1.113     0.000
7    -1.035    -0.211    -0.026
6     0.103    -0.923    -0.028
6    -2.405    -0.687     0.037
Cc1cncnc1
6    -2.526    -0.024    -0.000
6    -1.031     0.039    -0.004
6    -0.297    -1.143     0.006
7     1.037    -1.212    -0.000
6     1.651    -0.031    -0.007
7     1.080     1.173     0.006
6    -0.265     1.205    -0.002
Cc1cnccn1
6     2.440     0.236    -0.010
6     0.954     0.082     0.007
6     0.101     1.193     0.006
7    -1.227     1.085    -0.002
6    -1.715    -0.162    -0.004
6    -0.878    -1.267    -0.003
7     0.454    -1.157     0.006
Cc1ccncn1
6    -2.475    -0.078    -0.006
6    -0.976    -0.092     0.004
6    -0.226    -1.248    -0.004
6     1.145    -1.111     0.003
7     1.758     0.077     0.003
6     0.941     1.130    -0.017
7    -0.393     1.123     0.013
Cc1ccncc1
6    -2.544    -0.011    -0.026
6    -1.033     0.002     0.010
6    -0.312    -1.174     0.025
6     1.076    -1.160    -0.005
7     1.766     0.005    -0.021
6     1.066     1.143     0.005
6    -0.312     1.193     0.015
Cc1ccn(n1)C
6    -2.481     0.632    -0.025
6    -1.090     0.075     0.007
6    -0.699    -1.277    -0.001
6     0.668    -1.201    -0.001
7     1.050     0.084     0.013
7    -0.030     0.905     0.029
6     2.412     0.618    -0.029
Cc1cccnc1
6     2.501    -0.115     0.002
6     0.997     0.005    -0.008
6     0.358     1.217     0.001
6    -1.021     1.269     0.006
6    -1.715     0.069    -0.007
7    -1.134    -1.126     0.003
6     0.202    -1.131     0.003
Cc1ccccn1
6     2.442    -0.098    -0.007
6     0.935    -0.069    -0.001
6     0.195    -1.249     0.012
6    -1.188    -1.166    -0.005
6    -1.806     0.065    -0.007
6    -0.988     1.200     0.005
7     0.352     1.131     0.002
Cc1ccccc1
6     2.492     0.004    -0.014
6     0.991    -0.005     0.013
6     0.275     1.184     0.005
6    -1.109     1.206     0.002
6    -1.799     0.010    -0.013
6    -1.108    -1.202     0.001
6     0.258    -1.197     0.006
Cc1cccc[nH+]1
6    -2.464    -0.053    -0.034
6    -0.972    -0.050     0.019
6    -0.229    -1.224     0.031
6     1.144    -1.196    -0.012
6     1.806     0.027    -0.025
6     1.054     1.177     0.005
7    -0.290     1.131     0.014
Cc1ccc[nH+]c1
6    -2.509    -0.048     0.006
6    -1.006     0.015    -0.004
6    -0.312     1.224    -0.006
6     1.073     1.232     0.004
6     1.758     0.037     0.003
7     1.079    -1.123    -0.002
6    -0.263    -1.151    -0.001
Cc1ccc(s1)Cl
6    -3.212    -0.372     0.027
6    -1.810     0.140     0.020
6    -1.337     1.433     0.009
6     0.089     1.483    -0.029
6     0.659     0.266    -0.034
16    -0.493    -1.001    -0.019
17     2.347    -0.094     0.020
Cc1ccc(s1)C
6    -2.677     0.253    -0.025
6    -1.257    -0.179     0.019
6    -0.722    -1.417     0.020
6     0.696    -1.401    -0.017
6     1.253    -0.168    -0.008
16     0.008     1.008     0.005
6     2.687     0.221    -0.003
Cc1ccc(o1)C
6     2.411    -0.713     0.039
6     1.110    -0.012    -0.030
6     0.714     1.291    -0.015
6    -0.728     1.266     0.024
6    -1.106    -0.017     0.001
8     0.010    -0.827    -0.023
6    -2.416    -0.713     0.013
Cc1ccc([nH]1)C
6    -2.513     0.633    -0.006
6    -1.134     0.074    -0.004
6    -0.704    -1.218    -0.003
6     0.707    -1.211     0.002
6     1.133     0.071     0.014
7     0.001     0.873     0.011
6     2.511     0.633    -0.016
Cc1cc[nH+]cc1
6     2.538    -0.003     0.012
6     1.036     0.000    -0.002
6     0.309     1.172    -0.009
6    -1.067     1.144    -0.004
7    -1.762    -0.003     0.013
6    -1.070    -1.141    -0.000
6     0.308    -1.168    -0.013
Cc1c[pH]cc1C
6    -2.008    -1.524    -0.076
6    -0.741    -0.744     0.030
6     0.506    -1.266     0.119
15     1.758     0.007    -0.049
6     0.488     1.269     0.049
6    -0.746     0.736     0.016
6    -2.033     1.511    -0.011
Cc1c[nH]cc1C
6     1.594    -1.582    -0.002
6     0.372    -0.718     0.003
6    -0.967    -1.123     0.001
7    -1.736     0.023    -0.002
6    -0.939     1.107     0.001
6     0.383     0.695    -0.003
6     1.581     1.595     0.001
Cc1c[nH]c(=[NH2+])s1
6     2.740    -0.144    -0.040
6     1.290     0.195    -0.001
6     0.698     1.382     0.006
7    -0.692     1.333     0.024
6    -1.198     0.100     0.002
7    -2.489    -0.196    -0.043
16     0.068    -1.071     0.021
Cc1c[nH+]ccn1
6     2.448     0.170    -0.003
6     0.938     0.054    -0.009
6     0.176     1.184     0.013
7    -1.173     1.077    -0.004
6    -1.731    -0.114    -0.006
6    -0.924    -1.220     0.004
7     0.396    -1.141     0.004
Cc1c[nH+]c(s1)N
6    -2.730     0.163    -0.005
6    -1.274    -0.207    -0.004
6    -0.692    -1.414    -0.006
7     0.704    -1.326     0.015
6     1.189    -0.093    -0.006
16    -0.075     1.067     0.006
7     2.475     0.214    -0.009
Cc1c[c-]ccc1
6     2.501    -0.006    -0.018
6     0.980     0.005     0.009
6     0.286     1.174     0.019
6    -1.111     1.212    -0.008
6    -1.801     0.001    -0.014
6    -1.109    -1.195     0.005
6     0.254    -1.190     0.006
Cc1[nH]nc(c1)C
6     2.592    -0.490    -0.022
6     1.132    -0.200     0.022
7     0.624     1.067     0.015
7    -0.748     1.087    -0.016
6    -1.092    -0.198    -0.007
6     0.046    -1.033     0.007
6    -2.534    -0.591     0.000
Cc1[nH]cnc1C
6     1.911    -1.206     0.000
6     0.567    -0.565    -0.011
7    -0.607    -1.298     0.009
6    -1.644    -0.393     0.009
7    -1.180     0.839    -0.009
6     0.190     0.741    -0.011
6     1.060     1.958     0.014
Cc1[nH]ccc1C
6    -1.332     1.766     0.029
6    -0.317     0.682    -0.011
7     1.046     0.961    -0.035
6     1.778    -0.218     0.017
6     0.850    -1.229     0.020
6    -0.451    -0.677     0.005
6    -1.748    -1.444    -0.019
Cc1[nH]cc(c1)C
6     2.549     0.571     0.010
6     1.104     0.209    -0.007
7     0.696    -1.092    -0.011
6    -0.676    -1.165     0.008
6    -1.160     0.120     0.013
6    -0.023     0.993    -0.008
6    -2.606     0.547    -0.004
Cc1[nH][nH]c(=O)c1
6    -2.644     0.527    -0.056
6    -1.188     0.216     0.034
7    -0.793    -1.057     0.049
7     0.579    -1.110    -0.043
6     1.075     0.179    -0.005
8     2.307     0.423    -0.008
6    -0.066     1.042     0.031
Cc1[nH+]csc1C
6     2.514    -0.410     0.048
6     1.026    -0.365    -0.005
7     0.251    -1.517    -0.037
6    -1.052    -1.295    -0.020
16    -1.416     0.345     0.025
6     0.263     0.754    -0.006
6     0.735     2.164    -0.042
Cc1[nH+]c[nH]c1C
6     1.566     1.592    -0.022
6     0.385     0.674     0.024
7    -0.945     1.073     0.012
6    -1.765    -0.014    -0.028
7    -0.921    -1.088    -0.000
6     0.395    -0.667     0.026
6     1.595    -1.568    -0.013
Cc1[nH+][nH]c(c1)C
6    -2.556    -0.542     0.028
6    -1.111    -0.187    -0.013
7    -0.661     1.077    -0.005
7     0.685     1.075     0.003
6     1.106    -0.202    -0.014
6    -0.017    -1.022    -0.026
6     2.549    -0.556     0.026
C[n+]1ccccc1
6    -2.427     0.006     0.129
7    -0.952    -0.009    -0.057
6    -0.272     1.181    -0.084
6     1.096     1.190    -0.003
6     1.859     0.014     0.108
6     1.111    -1.182     0.007
6    -0.257    -1.199    -0.090
C[n+]1cc[nH]c1[S-]
6     0.177    -2.179    -0.032
7     0.610    -0.786     0.023
6     1.919    -0.357     0.023
6     1.891     0.984     0.000
7     0.566     1.389    -0.027
6    -0.217     0.284    -0.006
16    -1.926     0.211     0.007
C[n+]1cc[nH]c1C
6     1.572    -1.489    -0.008
7     0.355    -0.640     0.020
6    -0.939    -1.135    -0.007
6    -1.756    -0.091    -0.022
7    -0.966     1.052     0.010
6     0.333     0.678     0.027
6     1.503     1.556    -0.025
C[n+]1cc([nH]n1)I
6     4.157    -0.849     0.038
7     2.847    -0.308     0.027
6     1.607    -0.891    -0.052
6     0.652     0.064    -0.087
7     1.462     1.197     0.014
7     2.738     0.995    -0.013
53    -1.385    -0.049     0.006
C[Si]1(C)C=CC=C1
6    -1.716     1.129    -1.050
14    -0.667     0.000     0.000
6    -1.716    -1.129     1.050
6     0.637    -0.987    -0.915
6     1.859    -0.579    -0.486
6     1.859     0.579     0.486
6     0.637     0.987     0.916
C[NH+]1CC[NH2+]CC1
6     2.486    -0.010    -0.085
7     1.036     0.002     0.289
6     0.333     1.223    -0.221
6    -1.111     1.222     0.243
7    -1.829    -0.003    -0.252
6    -1.115    -1.226     0.235
6     0.333    -1.208    -0.214
C[NH+]1CCOCC1
6    -1.895    -0.016    -0.907
7    -1.204    -0.005     0.430
6    -0.335     1.225     0.588
6     0.857     1.174    -0.337
8     1.646     0.015    -0.078
6     0.896    -1.170    -0.313
6    -0.312    -1.228     0.571
C[NH+]1CCNCC1
6     2.463     0.001    -0.128
7     1.037     0.001     0.295
6     0.329     1.222    -0.185
6    -1.126     1.190     0.250
7    -1.785     0.002    -0.295
6    -1.124    -1.196     0.230
6     0.332    -1.220    -0.167
C[NH+]1CCCCC1
6    -2.457    -0.035    -0.067
7    -1.003    -0.032     0.292
6    -0.356     1.237    -0.208
6     1.134     1.244     0.206
6     1.914     0.027    -0.257
6     1.203    -1.221     0.243
6    -0.267    -1.215    -0.258
C[N+]1=CNCOC1
6    -2.414     0.165    -0.203
7    -0.999    -0.051     0.092
6    -0.389    -1.221    -0.052
7     0.943    -1.229     0.060
6     1.760    -0.006     0.017
8     0.977     1.102    -0.312
6    -0.193     1.088     0.477
C[N+]1=CNCCC1
6    -2.438     0.004     0.035
7    -0.973     0.034    -0.001
6    -0.274     1.139    -0.139
7     1.042     1.163    -0.007
6     1.829    -0.046     0.267
6     1.108    -1.225    -0.340
6    -0.306    -1.267     0.187
C[C@H]1NN=CN=N1
6     2.416    -0.082    -0.059
6     0.942    -0.029    -0.347
7     0.222    -1.119     0.235
7    -1.083    -1.138     0.085
6    -1.596     0.013    -0.319
7    -0.950     1.179     0.067
7     0.300     1.161     0.235
C[C@H]1N=COC1=O
6    -0.395     2.105    -0.397
6    -0.385     0.821     0.415
7    -1.567    -0.020     0.173
6    -1.132    -1.173    -0.122
8     0.245    -1.336    -0.198
6     0.803    -0.104     0.068
8     1.959     0.116     0.073
C[C@H]1N=CNC1=O
6     0.156     2.001     0.511
6     0.255     0.837    -0.468
7     1.533     0.132    -0.275
6     1.290    -1.051     0.155
7    -0.054    -1.327     0.298
6    -0.781    -0.228    -0.079
8    -1.986    -0.125    -0.109
C[C@H]1COCCN1
6     2.454    -0.248     0.195
6     1.038    -0.076    -0.359
6     0.153    -1.230     0.156
8    -1.205    -1.047    -0.204
6    -1.707     0.160     0.369
6    -0.936     1.358    -0.151
7     0.518     1.227     0.052
C[C@H]1COC(=O)O1
6     2.163     0.698     0.681
6     1.313     0.137    -0.460
6     0.838    -1.296    -0.191
8    -0.543    -1.142     0.195
6    -0.944     0.123     0.009
8    -2.047     0.508     0.193
8     0.060     0.888    -0.418
C[C@H]1COC(=O)N1
6    -2.395    -0.620     0.522
6    -1.325    -0.154    -0.425
6    -0.797     1.252    -0.102
8     0.612     1.125     0.109
6     0.973    -0.182     0.009
8     2.128    -0.539     0.168
7    -0.090    -0.923    -0.320
C[C@H]1CNCCN1
6    -1.899    -0.275    -0.863
6    -1.104    -0.061     0.438
6    -0.104    -1.186     0.680
7     0.985    -1.145    -0.283
6     1.688     0.128    -0.139
6     0.758     1.297    -0.372
7    -0.417     1.229     0.502
C[C@H]1CNC(=O)O1
6     1.971    -0.826    -0.774
6     1.301    -0.200     0.413
6     0.970     1.280     0.256
7    -0.401     1.210    -0.284
6    -0.957    -0.041    -0.016
8    -2.082    -0.410    -0.222
8    -0.033    -0.809     0.562
C[C@H]1CNC(=O)N1
6     2.533     0.612     0.282
6     1.270     0.142    -0.398
6     0.833    -1.250     0.074
7    -0.623    -1.187     0.002
6    -1.055     0.112     0.013
8    -2.206     0.515     0.085
7     0.073     0.928    -0.074
C[C@H]1CCC[NH2+]C1
6     1.874     0.125     0.924
6     1.157    -0.014    -0.439
6     0.364    -1.334    -0.589
6    -0.872    -1.297     0.339
6    -1.716    -0.060     0.156
7    -0.900     1.196     0.264
6     0.243     1.186    -0.697
C[C@H]1CCCOC1
6    -2.538     0.098    -0.100
6    -1.081     0.006     0.324
6    -0.423    -1.280    -0.170
6     1.051    -1.338     0.204
6     1.769    -0.101    -0.306
8     1.112     1.082     0.199
6    -0.259     1.173    -0.217
C[C@H]1CCCNC1
6     1.899     0.145     0.861
6     1.143    -0.011    -0.437
6     0.347    -1.298    -0.569
6    -0.845    -1.295     0.367
6    -1.684    -0.053     0.112
7    -0.909     1.159     0.288
6     0.201     1.161    -0.670
C[C@H]1CCCC[NH2+]1
6     2.476     0.007    -0.101
6     1.010     0.075     0.334
6     0.284     1.291    -0.177
6    -1.190     1.261     0.204
6    -1.824    -0.015    -0.284
6    -1.123    -1.279     0.222
7     0.315    -1.149    -0.170
C[C@H]1CCCCO1
6     2.424     0.108    -0.052
6     0.971     0.151     0.320
6     0.185     1.333    -0.223
6    -1.270     1.220     0.196
6    -1.863    -0.125    -0.214
6    -0.952    -1.261     0.213
8     0.378    -1.070    -0.181
C[C@H]1CCCCN1
6     2.489     0.001    -0.057
6     1.005     0.072     0.304
6     0.280     1.328    -0.193
6    -1.202     1.232     0.204
6    -1.884    -0.075    -0.267
6    -1.063    -1.237     0.267
7     0.321    -1.133    -0.221
C[C@H]1CCCC=C1
6     2.100    -0.001    -0.740
6     1.133    -0.098     0.430
6     0.294     1.170     0.705
6    -0.812     1.286    -0.360
6    -1.838     0.115    -0.261
6    -1.087    -1.192    -0.031
6     0.211    -1.280     0.257
C[C@H]1CCC(=O)O1
6    -2.402     0.738    -0.274
6    -1.215     0.067     0.361
6    -0.890    -1.311    -0.081
6     0.624    -1.396    -0.001
6     1.041     0.059    -0.048
8     2.139     0.528    -0.084
8    -0.006     0.855     0.116
C[C@H]1CCC(=O)N1
6    -2.485     0.663    -0.376
6    -1.296     0.121     0.426
6    -0.871    -1.257    -0.151
6     0.633    -1.340     0.078
6     1.098     0.095     0.014
8     2.217     0.502    -0.194
7    -0.027     0.900     0.229
C[C@H]1CC(=O)OC1
6     2.688     0.515    -0.155
6     1.310     0.119     0.323
6     0.187     1.078    -0.028
6    -1.045     0.221    -0.011
8    -2.207     0.549    -0.038
8    -0.703    -1.077     0.035
6     0.737    -1.229    -0.124
C[C@H]1C=CC(=O)O1
6    -2.236    -0.674     0.568
6    -1.241    -0.137    -0.449
6    -0.827     1.247    -0.126
6     0.438     1.303     0.160
6     1.011    -0.023     0.027
8     2.133    -0.415     0.182
8     0.010    -0.873    -0.318
C[C@@]12CNC[C@H]2C1
6     2.182    -0.412    -0.438
6     0.774    -0.128     0.042
6    -0.173    -1.313     0.153
7    -1.493    -0.663     0.247
6    -1.475     0.557    -0.598
6    -0.050     1.051    -0.432
6     0.482     1.019     0.985
C[C@@H]1NCOC1=O
6     0.968    -1.922    -0.379
6     0.153    -0.937     0.420
7    -1.259    -0.886     0.083
6    -1.721     0.493    -0.018
8    -0.513     1.222    -0.239
6     0.553     0.490     0.090
8     1.650     0.961     0.082
C[C@@H]1COC[C@@H]1C
6     1.704    -1.394    -0.182
6     0.476    -0.758     0.438
6    -0.816    -1.139    -0.298
8    -1.739    -0.096     0.032
6    -0.972     1.089    -0.172
6     0.416     0.797     0.452
6     1.508     1.532    -0.280
C[C@@H]1COC(=O)N1
6    -2.507     0.615     0.413
6    -1.315     0.135    -0.417
6    -0.776    -1.289    -0.005
8     0.666    -1.124     0.053
6     1.000     0.197     0.006
8     2.136     0.576     0.141
7    -0.114     0.918    -0.218
C[C@@H]1CNCC[NH2+]1
6    -2.477     0.091    -0.088
6    -1.039     0.068     0.314
6    -0.243     1.235    -0.199
7     1.154     1.142     0.196
6     1.798    -0.077    -0.287
6     1.058    -1.258     0.226
7    -0.379    -1.194    -0.167
C[C@@H]1CNCCO1
6     2.440    -0.206    -0.166
6     0.983    -0.106     0.371
6     0.159    -1.296    -0.121
7    -1.247    -1.122     0.159
6    -1.780     0.156    -0.329
6    -0.928     1.277     0.235
8     0.435     1.113    -0.130
C[C@@H]1CNC(=O)O1
6     2.245    -0.716     0.538
6     1.267    -0.141    -0.418
6     0.869     1.337    -0.109
7    -0.536     1.188     0.148
6    -0.976    -0.055     0.023
8    -2.118    -0.478     0.161
8     0.031    -0.882    -0.315
C[C@@H]1CC[C@H](N1)C
6     2.185    -0.731     0.566
6     1.225    -0.154    -0.430
6     0.814     1.307    -0.099
6    -0.669     1.277     0.076
6    -1.029    -0.127     0.333
7    -0.083    -0.868    -0.482
6    -2.429    -0.560     0.117
C[C@@H]1CCCNC1
6    -2.522     0.052     0.074
6    -1.042    -0.012    -0.308
6    -0.366    -1.265     0.187
6     1.106    -1.285    -0.200
6     1.825    -0.045     0.266
7     1.109     1.167    -0.205
6    -0.294     1.195     0.220
C[C@@H]1CCCC[NH2+]1
6    -2.473    -0.016     0.130
6    -1.032    -0.077    -0.338
6    -0.281    -1.301     0.164
6     1.203    -1.263    -0.213
6     1.838     0.027     0.313
6     1.129     1.270    -0.220
7    -0.329     1.166     0.140
C[C@@H]1CCCCO1
6     2.430     0.114     0.090
6     0.968     0.141    -0.330
6     0.191     1.343     0.177
6    -1.286     1.227    -0.195
6    -1.843    -0.127     0.283
6    -0.975    -1.262    -0.256
8     0.387    -1.078     0.174
C[C@@H]1CCCCN1
6     2.312     0.013     0.476
6     1.082     0.237    -0.395
6     0.140     1.296     0.210
6    -1.293     1.105    -0.298
6    -1.864    -0.207     0.316
6    -0.743    -1.269     0.382
7     0.314    -1.007    -0.591
C[C@@H]1CCC(=O)O1
6     2.103    -0.720     0.714
6     1.268    -0.224    -0.437
6     0.946     1.269    -0.381
6    -0.372     1.323     0.386
6    -1.001    -0.018     0.045
8    -2.154    -0.350     0.149
8    -0.056    -0.874    -0.395
C[C@@H]1CC(=O)OC1
6     1.927    -0.706    -0.921
6     1.414    -0.236     0.440
6     0.076    -0.961     0.780
6    -0.946    -0.131     0.050
8    -2.056    -0.458    -0.269
8    -0.464     1.085    -0.219
6     0.885     1.198     0.302
C[C@@H]1C=CCC=C1
6     2.181    -0.006    -0.632
6     1.103    -0.032     0.476
6     0.224    -1.264     0.287
6    -1.039    -1.212    -0.072
6    -1.789     0.038    -0.304
6    -0.969     1.251    -0.080
6     0.289     1.225     0.325
C[C@@H]1C=CC(=O)O1
6     2.173    -0.713     0.615
6     1.257    -0.131    -0.446
6     0.834     1.258    -0.127
6    -0.435     1.312     0.169
6    -0.987    -0.019     0.019
8    -2.117    -0.424     0.208
8    -0.017    -0.857    -0.381
C[C+]1[NH+]=C[NH+]=C1C
6     1.703    -1.544    -0.044
6     0.479    -0.675     0.075
7    -0.819    -1.141     0.002
6    -1.738    -0.172    -0.049
7    -1.035     0.989     0.001
6     0.262     0.823     0.052
6     1.455     1.746    -0.038
CN1[PH2]=N[PH2+]N=[PH2]1
6     2.775    -0.084     0.169
7     1.291    -0.044     0.125
15     0.482    -1.495    -0.143
7    -1.060    -1.327     0.032
15    -1.833     0.064     0.152
7    -0.950     1.333    -0.278
15     0.601     1.481    -0.020
CN1COC[C@@H]1C
6     1.489     1.569    -0.124
7     0.421     0.648     0.290
6    -0.900     1.119    -0.061
8    -1.734    -0.034     0.058
6    -0.906    -1.212    -0.041
6     0.490    -0.669    -0.341
6     1.646    -1.517     0.153
CN1CC[N+](=C1)C
6     2.484    -0.588     0.003
7     1.092    -0.170     0.079
6     0.760     1.264    -0.034
6    -0.763     1.248     0.027
7    -1.091    -0.188    -0.094
6     0.007    -0.929    -0.052
6    -2.489    -0.577     0.073
CN1CCNCC1
6     2.438    -0.000     0.038
7     1.018    -0.002    -0.296
6     0.344    -1.164     0.258
6    -1.097    -1.207    -0.196
7    -1.814    -0.010     0.156
6    -1.108     1.220    -0.180
6     0.352     1.166     0.243
CN1CCC[NH+]=C1
6     2.247    -0.059    -0.484
7     0.990     0.122     0.238
6     0.275    -1.085     0.658
6    -0.844    -1.324    -0.341
6    -1.797    -0.155    -0.256
7    -1.091     1.093     0.096
6     0.236     1.207     0.032
CN1CCCCC1
6    -2.384     0.007    -0.116
7    -0.981     0.004     0.310
6    -0.322    -1.204    -0.192
6     1.146    -1.241     0.219
6     1.843    -0.009    -0.297
6     1.165     1.238     0.219
6    -0.305     1.205    -0.194
CN1C=CCC=C1
6    -2.411    -0.007    -0.108
7    -0.948    -0.001    -0.070
6    -0.272     1.183     0.112
6     1.083     1.225     0.129
6     1.873     0.005    -0.294
6     1.094    -1.225     0.123
6    -0.261    -1.180     0.118
CC=[O][H+][O]=CC
6     2.485    -0.867    -0.017
6     2.060     0.563     0.037
8     0.855     0.872    -0.031
1     0.000     0.000     0.000
8    -0.855    -0.873     0.031
6    -2.060    -0.563    -0.037
6    -2.485     0.867     0.017
CC=C1CCCC1
6    -2.780    -0.391     0.014
6    -1.636     0.574    -0.053
6    -0.351     0.258     0.004
6     0.792     1.270    -0.078
6     2.064     0.431     0.188
6     1.693    -1.007    -0.242
6     0.219    -1.133     0.168
CC=C(C#N)C#N
6    -2.183     1.347     0.058
6    -0.688     1.409    -0.043
6     0.044     0.276    -0.045
6     1.485     0.248    -0.013
7     2.628     0.168     0.039
6    -0.557    -1.038    -0.014
7    -0.999    -2.091     0.010
CC1OCCCO1
6     2.343     0.002     0.063
6     0.906     0.007    -0.343
8     0.280     1.171     0.179
6    -1.098     1.242    -0.220
6    -1.837    -0.008     0.244
6    -1.078    -1.256    -0.216
8     0.294    -1.161     0.176
CC1NCCCN1
6    -2.405     0.044     0.178
6    -0.976     0.011    -0.373
7    -0.272     1.187     0.152
6     1.137     1.227    -0.244
6     1.833     0.005     0.328
6     1.116    -1.244    -0.160
7    -0.333    -1.224     0.081
CC1C[PH2+][BH2-][PH2+]C1
6     0.141     2.017     1.150
6     0.109     1.637    -0.340
6    -1.209     0.931    -0.722
15    -1.630    -0.629     0.112
5    -0.123    -1.814     0.062
15     1.527    -0.818     0.115
6     1.337     0.777    -0.729
CC1COCOC1
6     2.546     0.011     0.149
6     1.098     0.015    -0.357
6     0.340     1.238     0.163
8    -1.047     1.154    -0.185
6    -1.613    -0.010     0.376
8    -1.015    -1.175    -0.183
6     0.374    -1.226     0.160
CC1CCNCC1
6    -2.539    -0.003    -0.125
6    -1.079     0.004     0.326
6    -0.344    -1.242    -0.151
6     1.129    -1.224     0.204
7     1.759     0.003    -0.263
6     1.127     1.218     0.211
6    -0.344     1.243    -0.158
CC1CCCCC1
6     2.496    -0.007    -0.126
6     1.048    -0.005     0.332
6     0.317     1.251    -0.161
6    -1.140     1.228     0.213
6    -1.885     0.008    -0.304
6    -1.152    -1.240     0.221
6     0.315    -1.234    -0.176
CC1=NN[C@H](C1)O
6    -2.499    -0.638     0.267
6    -1.115    -0.154    -0.014
7    -0.795     1.068     0.170
7     0.561     1.192    -0.159
6     1.214    -0.106    -0.497
6    -0.019    -1.022    -0.515
8     2.021    -0.538     0.560
CC1=NN[C@@H](C1)O
6     2.527     0.656    -0.228
6     1.136     0.154     0.002
7     0.826    -1.075    -0.155
7    -0.547    -1.200     0.144
6    -1.178     0.103     0.453
6     0.025     1.049     0.414
8    -2.129     0.518    -0.472
CC1=CC[BH2-][PH2+]C1
6     2.603    -0.587     0.411
6     1.299    -0.013    -0.060
6     0.925     1.256     0.108
6    -0.401     1.773    -0.363
5    -1.699     1.054     0.357
15    -1.257    -0.937     0.132
6     0.347    -0.960    -0.758
CC1=CCCCC1
6     2.515     0.004     0.065
6     1.007     0.079    -0.004
6     0.294     1.224    -0.069
6    -1.220     1.264    -0.126
6    -1.825    -0.064     0.344
6    -1.126    -1.260    -0.276
6     0.356    -1.247     0.066
CC1=CCC=CO1
6     2.438    -0.071    -0.083
6     0.947    -0.205    -0.011
6     0.184    -1.300    -0.075
6    -1.308    -1.212     0.176
6    -1.810     0.185    -0.155
6    -0.973     1.222    -0.086
8     0.393     1.036     0.175
CC1=CCC=CN1
6     2.457     0.079    -0.054
6     0.957     0.115    -0.001
6     0.233     1.241    -0.079
6    -1.289     1.228     0.157
6    -1.787    -0.144    -0.124
6    -1.016    -1.212    -0.067
7     0.382    -1.120     0.145
CC1=CC(=O)OC1
6    -2.689    -0.503     0.002
6    -1.237    -0.198    -0.006
6    -0.207    -0.998    -0.005
6     1.041    -0.231     0.003
8     2.190    -0.569     0.005
8     0.693     1.097    -0.011
6    -0.748     1.227     0.013
CC1=CC(=O)NC1
6    -2.651     0.549    -0.044
6    -1.202     0.196     0.021
6    -0.146     0.994     0.043
6     1.065     0.162     0.008
8     2.225     0.528    -0.024
7     0.654    -1.164    -0.011
6    -0.792    -1.246     0.017
CC1=CC(=O)CC1
6     2.623     0.650     0.027
6     1.216     0.176    -0.006
6     0.114     0.919    -0.010
6    -1.122     0.120     0.001
8    -2.252     0.563    -0.009
6    -0.693    -1.320     0.057
6     0.861    -1.295    -0.057
CC1(O)CCCC1
6     1.945     0.263    -0.849
6     0.647     0.046    -0.106
8     0.934    -0.379     1.265
6    -0.246    -1.007    -0.743
6    -1.592    -0.805    -0.073
6    -1.726     0.726     0.088
6    -0.271     1.282    -0.002
CC1(C)SCNC1
6     1.362     0.564     1.398
6     0.853     0.242    -0.006
6     2.014    -0.040    -0.949
16    -0.248    -1.228     0.037
6    -1.809    -0.219    -0.022
7    -1.426     1.187     0.033
6    -0.094     1.346    -0.559
CC1(C)OCCO1
6     1.088    -0.087    -1.461
6     0.647    -0.009    -0.038
6     1.802     0.044     0.932
8    -0.161     1.140     0.137
6    -1.542     0.772     0.035
6    -1.530    -0.771    -0.062
8    -0.188    -1.102     0.308
CC1(C)NCCO1
6    -1.280    -0.401     1.353
6    -0.677     0.064     0.044
6    -1.722     0.394    -1.005
7     0.306     1.155     0.223
6     1.683     0.692     0.003
6     1.452    -0.818     0.029
8     0.140    -0.959    -0.514
CC1(C)CON=C1
6     1.271     0.437    -1.370
6     0.793    -0.004     0.016
6     1.969    -0.326     0.932
6    -0.173     1.089     0.524
8    -1.485     0.628     0.111
7    -1.432    -0.765    -0.105
6    -0.213    -1.141    -0.128
CC1(C)COCC1
6    -2.035     0.065     0.818
6    -0.759     0.029     0.018
6    -1.090    -0.248    -1.475
6     0.199    -1.043     0.507
8     1.497    -0.654     0.039
6     1.566     0.788    -0.082
6     0.126     1.281     0.163
CC1(C)COC=N1
6    -1.643    -0.071     1.201
6    -0.720    -0.072    -0.005
6    -1.522    -0.094    -1.286
6     0.308    -1.188     0.067
8     1.594    -0.538    -0.009
6     1.323     0.792     0.007
7     0.111     1.156     0.024
CC1(C)CNN=C1
6    -1.251     0.316     1.421
6    -0.751     0.015    -0.006
6    -1.922    -0.141    -0.980
6     0.140    -1.260    -0.085
7     1.491    -0.684     0.199
7     1.504     0.678    -0.195
6     0.291     1.077    -0.354
CC1(C)CNCC1
6    -0.995    -0.078    -1.499
6    -0.718    -0.018     0.002
6    -2.030     0.056     0.772
6     0.187     1.169     0.336
7     1.528     0.707    -0.045
6     1.602    -0.781     0.012
6     0.173    -1.172     0.431
CC1(C)CCCO1
6     1.311     0.456    -1.314
6     0.674     0.083     0.015
6     1.708    -0.272     1.063
6    -0.298     1.150     0.543
6    -1.639     0.760    -0.042
6    -1.539    -0.760     0.038
8    -0.163    -1.064    -0.228
CC1(C)CCCC1
6     2.001     0.051     0.780
6     0.691     0.007     0.007
6     0.998    -0.084    -1.500
6    -0.216     1.215     0.311
6    -1.659     0.763    -0.033
6    -1.607    -0.787    -0.025
6    -0.207    -1.167     0.460
CC1(C)CCC=[NH+]1
6    -1.765     0.126     1.062
6    -0.694    -0.061     0.005
6    -1.361    -0.187    -1.361
6     0.268    -1.196     0.344
6     1.693    -0.757    -0.042
6     1.521     0.750     0.005
7     0.291     1.137    -0.010
CC1(C)C=CC=C1
6     1.500    -0.143    -1.291
6     0.664    -0.002     0.005
6     1.585     0.139     1.237
6    -0.301    -1.173     0.132
6    -1.575    -0.714     0.070
6    -1.573     0.720    -0.062
6    -0.299     1.172    -0.092
CC#C[Si](C)(C)C
6     3.600     0.024     0.013
6     2.127    -0.052    -0.048
6     0.929    -0.075    -0.090
14    -0.911    -0.001    -0.006
6    -1.661    -1.391    -0.973
6    -1.474     1.643    -0.671
6    -1.391    -0.146     1.782
C=c1ccc(=C)[nH]1
6     2.420     0.610     0.030
6     1.124     0.123    -0.022
6     0.680    -1.232    -0.028
6    -0.652    -1.253     0.029
6    -1.144     0.111     0.010
6    -2.421     0.603    -0.001
7    -0.006     0.891    -0.014
C=[N+]1CCCCC1
6     2.261    -0.031    -0.390
7     1.021     0.002     0.090
6     0.263    -1.225     0.413
6    -1.086    -1.243    -0.282
6    -1.876     0.014     0.039
6    -1.045     1.242    -0.299
6     0.292     1.241     0.414
C=C1[CH-]C=CC=C1
6     2.436     0.009    -0.027
6     0.999    -0.057     0.009
6     0.319     1.173     0.024
6    -1.057     1.214    -0.004
6    -1.792     0.055    -0.020
6    -1.144    -1.166    -0.003
6     0.238    -1.228     0.020
C=C1SC=NC1=O
6    -0.296    -2.156     0.013
6    -0.017    -0.856     0.019
16     1.577    -0.149    -0.013
6     0.792     1.431     0.012
7    -0.528     1.497     0.012
6    -1.056     0.240     0.006
8    -2.266    -0.006    -0.021
C=C1COC(=O)O1
6    -2.448    -0.604     0.111
6    -1.254    -0.095    -0.022
6    -0.759     1.313    -0.135
8     0.661     1.143     0.102
6     0.978    -0.145    -0.002
8     2.080    -0.584     0.015
8    -0.126    -0.911    -0.081
C=C1CNCC=C1
6     2.371    -0.032    -0.263
6     1.057     0.052     0.121
6     0.294    -1.184     0.450
7    -0.962    -1.161    -0.327
6    -1.824    -0.023     0.013
6    -1.064     1.261    -0.002
6     0.287     1.280     0.062
C=C1CNC(=O)O1
6    -2.440     0.668     0.017
6    -1.245     0.083    -0.005
6    -0.800    -1.350    -0.012
7     0.639    -1.198     0.009
6     1.029     0.080     0.005
8     2.137     0.557     0.004
8    -0.102     0.882    -0.016
C=C1CCOC1=O
6    -1.128     1.851    -0.140
6    -0.191     0.933     0.022
6     1.290     1.087     0.201
6     1.794    -0.330    -0.126
8     0.635    -1.217    -0.049
6    -0.501    -0.511     0.026
8    -1.584    -1.057     0.063
C=C1CCNC1=O
6     1.161    -1.801     0.029
6     0.188    -0.885    -0.031
6    -1.292    -1.067    -0.047
6    -1.876     0.343     0.106
7    -0.701     1.240    -0.065
6     0.510     0.549    -0.029
8     1.595     1.062     0.034
C=C1CCCOC1
6    -2.295    -0.132     0.409
6    -1.091    -0.042    -0.140
6    -0.449     1.291    -0.407
6     0.894     1.347     0.301
6     1.731     0.154    -0.063
8     1.057    -1.053     0.253
6    -0.198    -1.216    -0.437
C=C1CCCNC1
6    -2.353    -0.029     0.325
6    -1.093     0.012    -0.091
6    -0.347     1.295    -0.357
6     1.053     1.304     0.277
6     1.855     0.008    -0.086
7     1.026    -1.155     0.248
6    -0.311    -1.244    -0.359
C=C1CCCN=C1
6    -2.362    -0.206    -0.064
6    -1.046     0.033    -0.020
6    -0.417     1.359    -0.113
6     1.018     1.256     0.328
6     1.695     0.094    -0.337
7     1.106    -1.186     0.037
6    -0.178    -1.153     0.162
C=C1CCCCC1
6    -2.252     0.015     0.460
6    -1.075     0.019    -0.137
6    -0.338    -1.278    -0.424
6     1.047    -1.273     0.263
6     1.849    -0.004     0.002
6     1.046     1.254     0.318
6    -0.276     1.267    -0.481
C=C1CCCC=C1
6    -2.381    -0.017    -0.145
6    -1.058    -0.012     0.047
6    -0.264    -1.232     0.348
6     1.094    -1.206    -0.338
6     1.895     0.024     0.074
6     1.015     1.239     0.023
6    -0.300     1.203    -0.009
C=C1CCCC1=C
6     1.729    -1.307    -0.086
6     0.558    -0.677    -0.038
6    -0.792    -1.356     0.054
6    -1.838    -0.221     0.264
6    -1.152     1.012    -0.377
6     0.311     0.796    -0.055
6     1.184     1.753     0.238
C=C1CCC(=O)N1
6    -2.503     0.617    -0.006
6    -1.265     0.170    -0.012
6    -0.862    -1.279    -0.130
6     0.621    -1.325     0.146
6     1.100     0.090     0.024
8     2.228     0.483    -0.086
7    -0.050     0.929     0.079
C=C1CCC(=C)O1
6    -2.326    -0.690     0.053
6    -1.132    -0.086    -0.029
6    -0.759     1.364    -0.123
6     0.762     1.349     0.129
6     1.136    -0.089     0.013
6     2.324    -0.687    -0.050
8    -0.003    -0.870     0.006
C=C1CC=CC1=O
6    -1.061    -1.838    -0.125
6    -0.149    -0.883     0.056
6     1.349    -0.971     0.123
6     1.773     0.447    -0.045
6     0.763     1.291    -0.101
6    -0.503     0.565     0.016
8    -1.630     1.043     0.058
C=C1C=COC=C1
6     2.489     0.005     0.019
6     1.099    -0.026    -0.003
6     0.314    -1.209    -0.007
6    -1.024    -1.170    -0.014
8    -1.681     0.017     0.019
6    -0.988     1.193     0.005
6     0.349     1.185    -0.026
C=C1C=CCC=C1
6     2.436     0.005    -0.020
6     1.061     0.002     0.007
6     0.271     1.221     0.018
6    -1.065     1.232     0.000
6    -1.913     0.004    -0.023
6    -1.062    -1.234     0.009
6     0.273    -1.230     0.008
C=C1C=CC(=[NH2+])S1
6     2.651     0.173    -0.016
6     1.303    -0.144    -0.004
6     0.728    -1.428    -0.002
6    -0.639    -1.460     0.016
6    -1.209    -0.164     0.006
7    -2.498     0.153    -0.022
16     0.030     1.065     0.010
C=C1C=CC(=O)O1
6    -2.435    -0.640     0.011
6    -1.204    -0.096     0.005
6    -0.792     1.271    -0.004
6     0.552     1.314     0.002
6     1.056    -0.031    -0.009
8     2.171    -0.491     0.013
8    -0.052    -0.874    -0.017
C=C1C=CC(=O)N1
6     2.475     0.623    -0.034
6     1.233     0.137     0.024
6     0.793    -1.237     0.020
6    -0.524    -1.284    -0.019
6    -1.067     0.082    -0.008
8    -2.223     0.460    -0.006
7     0.045     0.913     0.021
C1SCCSCN1
6    -1.047    -1.105    -0.727
16    -1.736     0.277     0.202
6    -0.651     1.638    -0.304
6     0.748     1.617     0.292
16     1.765     0.196    -0.196
6     0.941    -1.144     0.725
7    -0.060    -1.944    -0.002
C1SC(=N)NN=C1
6    -1.215     1.035     0.569
16     0.412     1.267    -0.202
6     0.966    -0.373     0.057
7     2.202    -0.747     0.138
7     0.018    -1.352     0.095
7    -1.313    -1.254    -0.259
6    -1.907    -0.132    -0.055
C1NC(=[NH2+])OC=C1
6    -1.259     1.247     0.139
7     0.188     1.182    -0.095
6     0.906     0.092    -0.010
7     2.201     0.072    -0.008
8     0.332    -1.093     0.092
6    -1.064    -1.218    -0.070
6    -1.810    -0.128    -0.061
C1C[C@@H]2O[C@H]1CC2
6     1.266     0.756     0.551
6     1.233    -0.808     0.560
6    -0.024    -1.065    -0.301
8     0.006     0.018    -1.241
6     0.016     1.076    -0.261
6    -1.238     0.777     0.562
6    -1.262    -0.759     0.543
C1C[C@@H]2O[C@H]1C=C2
6     1.209    -0.790    -0.565
6     1.265     0.745    -0.534
6     0.004     1.059     0.295
8     0.014    -0.025     1.245
6    -0.076    -1.068     0.265
6    -1.234    -0.613    -0.569
6    -1.186     0.699    -0.550
C1C[C@@H]2N[C@H]1CC2
6    -1.284    -0.736     0.514
6    -1.218     0.819     0.525
6     0.040     1.112    -0.299
7     0.001    -0.004    -1.270
6    -0.046    -1.115    -0.295
6     1.219    -0.815     0.528
6     1.287     0.739     0.510
C1C[C@@H]2C[C@H]1CC2
6    -1.095    -0.933     0.546
6    -1.406     0.581     0.445
6    -0.148     1.145    -0.242
6    -0.009     0.085    -1.353
6     0.132    -1.095    -0.378
6     1.371    -0.658     0.411
6     1.156     0.875     0.572
C1C[C@@H]2C[C@H]1C=C2
6     1.214    -0.799    -0.508
6     1.237     0.749    -0.528
6    -0.011     1.136     0.317
6     0.061     0.014     1.367
6    -0.054    -1.117     0.338
6    -1.236    -0.665    -0.492
6    -1.211     0.682    -0.496
C1CO[C@H]2[C@@H](C1)C2
6    -1.459    -0.730    -0.454
6    -1.475     0.637     0.202
8    -0.260     1.373    -0.077
6     0.917     0.725     0.381
6     0.950    -0.806     0.440
6    -0.330    -1.607     0.167
6     1.744    -0.046    -0.633
C1COC=C1C#N
6    -0.492     1.300     0.134
6    -1.911     0.728    -0.158
8    -1.828    -0.695     0.042
6    -0.508    -1.047     0.021
6     0.303     0.023    -0.006
6     1.714    -0.020    -0.010
7     2.855    -0.050    -0.031
C1CNCCNC1
6     0.507     1.578     0.126
6    -0.842     1.216    -0.452
7    -1.583     0.190     0.300
6    -1.146    -1.164    -0.140
6     0.287    -1.543     0.251
7     1.324    -0.722    -0.397
6     1.496     0.534     0.327
C1CC[Si]2(C1)CN2
6     2.042     0.765     0.307
6     2.118    -0.702    -0.164
6     0.742    -1.464    -0.016
14    -0.468    -0.028    -0.069
6     0.715     1.450    -0.172
6    -2.231     0.097    -0.685
7    -1.965    -0.070     0.763
C1CC[C@H]2[C@@H](C1)N2
6     1.353     0.748    -0.473
6     1.590    -0.578     0.107
6     0.400    -1.514     0.007
6    -0.886    -0.815     0.376
6    -0.948     0.670     0.494
6     0.282     1.492     0.267
7    -1.535    -0.003    -0.666
C1CCNC=[NH+]C1
6     1.035    -1.101     0.518
6     1.749     0.178     0.090
6     0.797     1.147    -0.576
7    -0.420     1.377     0.219
6    -1.405     0.516     0.274
7    -1.348    -0.726    -0.133
6    -0.116    -1.501    -0.406
C1CCCNOC1
6    -0.942     1.258    -0.458
6     0.294     1.534     0.406
6     1.565     0.788    -0.054
6     1.533    -0.772     0.051
7     0.239    -1.271    -0.469
8    -0.783    -0.995     0.499
6    -1.685     0.001    -0.063
C1CCCCOC1
6     0.306    -1.503    -0.444
6    -0.968    -1.259     0.397
6    -1.757    -0.055    -0.107
6    -1.080     1.280     0.117
6     0.357     1.355    -0.468
8     1.233     0.642     0.372
6     1.500    -0.673     0.009
C1CCCCNC1
6    -1.261    -1.113    -0.137
6    -1.725     0.315     0.082
6    -0.743     1.379    -0.363
6     0.554     1.398     0.441
6     1.650     0.487    -0.055
7     1.217    -0.890    -0.354
6     0.106    -1.428     0.444
C1CCCCCC1
6     1.787     0.091    -0.055
6     0.875     1.199     0.474
6    -0.344     1.482    -0.377
6    -1.572     0.696     0.056
6    -1.495    -0.807    -0.110
6    -0.266    -1.472     0.418
6     1.015    -1.188    -0.406
C1CCC=CCC1
6     1.547    -0.569     0.239
6     0.516    -1.549    -0.265
6    -0.916    -1.343     0.272
6    -1.666    -0.107    -0.135
6    -1.147     1.135    -0.099
6     0.243     1.599     0.260
6     1.422     0.834    -0.272
C1=[NH+][P@@]23=[P@@](N1)(N2)N3
6     0.114     1.903     0.002
7    -1.081     1.340    -0.025
15    -1.298    -0.483     0.018
15     1.232    -0.623    -0.017
7     1.235     1.199     0.020
7    -0.034    -0.861     1.105
7    -0.074    -0.864    -1.104
C1=C[C@@H]2[BH+2]34[C@H]1[C@@H]3[C@H]24
6     1.346     0.704     0.201
6     1.402    -0.631     0.217
6     0.089    -1.233    -0.250
5    -0.686    -0.052    -1.071
6     0.016     1.219    -0.285
6    -1.132     0.692     0.534
6    -1.104    -0.705     0.547
C1=C[C@@H]2C[C@H]1C=C2
6     1.237     0.665     0.483
6     1.241    -0.676     0.477
6    -0.022    -1.101    -0.306
6    -0.018     0.011    -1.377
6    -0.016     1.109    -0.289
6    -1.210     0.638     0.509
6    -1.211    -0.646     0.503
C1=CC=CC=CC1
6    -1.278    -0.886    -0.208
6    -1.484     0.438    -0.270
6    -0.562     1.445     0.199
6     0.789     1.340     0.210
6     1.532     0.202    -0.271
6     1.120    -1.077    -0.215
6    -0.117    -1.462     0.556
Brc1scc(c1)Br
35    -2.793     0.554     0.002
6    -1.050    -0.129    -0.003
16    -0.824    -1.832    -0.006
6     0.906    -1.634     0.016
6     1.206    -0.302     0.002
6     0.091     0.579    -0.022
35     2.951     0.404     0.001
Brc1cncnc1
35     1.599     0.001     0.017
6    -0.280    -0.017    -0.091
6    -0.987     1.174    -0.072
7    -2.319     1.203     0.013
6    -2.919     0.015     0.087
7    -2.344    -1.180     0.027
6    -1.015    -1.203    -0.083
Brc1cnc([nH]1)C
35    -1.651    -0.100    -0.000
6     0.176     0.217     0.004
6     0.927     1.371     0.004
7     2.273     1.090    -0.003
6     2.346    -0.225    -0.005
7     1.096    -0.799     0.001
6     3.608    -1.038     0.003
Brc1ccsc1C
35     1.744     0.048    -0.003
6    -0.136     0.259     0.014
6    -0.748     1.543     0.010
6    -2.099     1.466     0.009
16    -2.606    -0.199    -0.012
6    -0.984    -0.791     0.008
6    -0.679    -2.266     0.014
Brc1ccncc1
35    -1.591     0.001    -0.009
6     0.299    -0.008     0.050
6     0.991     1.192     0.041
6     2.362     1.151    -0.016
7     3.068     0.001    -0.036
6     2.368    -1.144    -0.001
6     0.984    -1.200     0.026
Brc1cccnc1
35    -1.561    -0.012     0.005
6     0.278     0.025    -0.031
6     0.958     1.248    -0.005
6     2.337     1.251    -0.010
6     2.986     0.043     0.026
7     2.374    -1.144     0.022
6     1.055    -1.151    -0.042
Brc1ccccn1
35     1.540     0.012     0.005
6    -0.369     0.021    -0.023
6    -1.016     1.244    -0.016
6    -2.399     1.213     0.002
6    -3.049    -0.018     0.022
6    -2.302    -1.180     0.010
7    -0.952    -1.165    -0.022
Brc1ccccc1
35    -1.540     0.003     0.003
6     0.355    -0.027    -0.015
6     1.005    -1.188    -0.012
6     2.384    -1.189     0.001
6     3.087    -0.009     0.020
6     2.401     1.202    -0.004
6     1.010     1.194    -0.008
Brc1ccc[nH+]c1
35     1.583    -0.010     0.016
6    -0.313     0.124    -0.094
6    -1.066     1.339    -0.065
6    -2.480     1.161     0.041
6    -3.047    -0.075     0.066
7    -2.293    -1.191     0.006
6    -0.953    -1.093    -0.060
Brc1ccc(s1)Br
35    -3.013     0.140    -0.003
6    -1.230    -0.387     0.039
6    -0.721    -1.625     0.021
6     0.721    -1.625    -0.021
6     1.230    -0.387    -0.039
16     0.000     0.809     0.000
35     3.013     0.140     0.003
Brc1[nH]ccc1Br
35     1.775     0.736    -0.001
6     0.695    -0.778     0.010
7     1.196    -2.060     0.004
6     0.111    -2.928     0.007
6    -1.049    -2.180    -0.010
6    -0.672    -0.822    -0.016
35    -1.847     0.634     0.002
Brc1[nH]c[c-]c1Br
35    -1.781    -0.714    -0.006
6    -0.689     0.756     0.022
7    -1.164     2.039     0.046
6    -0.087     2.903    -0.037
6     1.099     2.170    -0.028
6     0.671     0.828     0.020
35     1.836    -0.644     0.001
Brc1[c-]cccc1
35    -1.544     0.000     0.003
6     0.355    -0.014    -0.017
6     1.018    -1.222    -0.017
6     2.400    -1.206     0.013
6     3.104     0.008     0.006
6     2.398     1.209     0.007
6     0.999     1.222    -0.011
Brc1[c-][c-]c[c-][c-]1
35     1.489     0.000     0.051
6    -0.291    -0.090    -0.315
6    -0.896     1.157    -0.200
6    -2.257     1.245     0.059
6    -3.012     0.090     0.203
6    -2.407    -1.157     0.088
6    -1.046    -1.246    -0.171
BrC1CCCCC1
35    -1.576    -0.001     0.032
6     0.343     0.009    -0.429
6     0.990    -1.268     0.072
6     2.509    -1.259    -0.149
6     3.161     0.014     0.372
6     2.482     1.249    -0.210
6     0.997     1.262     0.131
BrC1=[NH+]CCCN1
35     1.573    -0.002    -0.036
6    -0.337     0.002     0.106
7    -0.945     1.165     0.088
6    -2.419     1.231     0.206
6    -3.033     0.018    -0.484
6    -2.448    -1.241     0.115
7    -0.963    -1.160     0.164
BrC1=CCCCC1
35    -1.571    -0.007     0.009
6     0.367    -0.014    -0.016
6     0.997    -1.183    -0.098
6     2.484    -1.270    -0.094
6     3.116    -0.019     0.351
6     2.454     1.196    -0.317
6     1.036     1.337     0.113
B=C1C=CC=C[CH+]1
5     2.593    -0.050    -0.072
6     1.026     0.023     0.031
6     0.290    -1.174     0.040
6    -1.089    -1.210     0.006
6    -1.774    -0.013    -0.054
6    -1.100     1.177    -0.016
6     0.312     1.242     0.056
o1[bH]o[bH]o[bH]1
8     0.013     1.374    -0.031
5     1.209     0.678    -0.018
8     1.181    -0.702     0.031
5    -0.015    -1.382    -0.010
8    -1.200    -0.670    -0.036
5    -1.186     0.700     0.081
n1ncnnc1
7    -1.185     0.665    -0.000
7    -1.197    -0.660    -0.012
6     0.004    -1.283     0.017
7     1.181    -0.664    -0.005
7     1.193     0.656    -0.008
6     0.004     1.287     0.012
n1cncnc1
7    -0.562    -1.267     0.013
6    -1.292    -0.111    -0.025
7    -0.807     1.114     0.004
6     0.532     1.172     0.025
7     1.380     0.149    -0.026
6     0.747    -1.056     0.011
n1cn[s+]nc1
7     1.674     0.000     0.000
6     1.025    -1.161     0.025
7    -0.342    -1.290    -0.019
16    -1.200    -0.000    -0.000
7    -0.342     1.290     0.019
6     1.025     1.162    -0.025
n1ccnnc1
7     1.353     0.384     0.004
6     1.051    -0.918    -0.047
6    -0.301    -1.325     0.040
7    -1.280    -0.409     0.006
7    -0.981     0.900    -0.043
6     0.309     1.222     0.046
n1ccncc1
7    -1.389     0.092    -0.002
6    -0.605     1.172     0.006
6     0.768     1.084    -0.004
7     1.396    -0.083    -0.001
6     0.608    -1.158     0.005
6    -0.779    -1.108    -0.002
c1n[nH]c(=[NH2+])s1
6     1.539     0.191    -0.003
7     1.306    -1.075     0.003
7    -0.033    -1.314    -0.001
6    -0.822    -0.255    -0.004
7    -2.138    -0.294     0.001
16     0.109     1.196     0.001
c1cncc[nH+]1
6    -0.634     1.187    -0.003
6     0.755     1.114     0.007
7     1.360    -0.081    -0.004
6     0.609    -1.166    -0.002
6    -0.766    -1.126     0.006
7    -1.330     0.073    -0.003
c1ccnnc1
6     1.215    -0.788    -0.018
6     1.343     0.585     0.013
6     0.147     1.334     0.003
7    -1.063     0.758    -0.012
7    -1.182    -0.581     0.007
6    -0.086    -1.338     0.008
c1ccncn1
6     1.109    -0.755     0.006
6    -0.088    -1.398     0.006
6    -1.212    -0.606    -0.013
7    -1.155     0.719     0.006
6     0.085     1.246     0.005
7     1.246     0.579    -0.009
c1ccn[nH+]c1
6     1.392    -0.311    -0.005
6     1.018     0.980     0.001
6    -0.347     1.289     0.003
7    -1.280     0.334    -0.003
7    -0.850    -0.923    -0.000
6     0.420    -1.271     0.004
c1cccnc1
6     0.677     1.216     0.007
6     1.442     0.047    -0.003
6     0.765    -1.166    -0.005
6    -0.611    -1.165     0.009
7    -1.348    -0.050    -0.003
6    -0.701     1.126    -0.004
c1ccccc1
6     1.344    -0.225     0.036
6     0.502    -1.251    -0.004
6    -0.856    -1.042     0.003
6    -1.373     0.223    -0.041
6    -0.509     1.215     0.075
6     0.892     1.080    -0.070
c1ccc[o+]c1
6     0.759     1.198     0.016
6     1.448    -0.014    -0.003
6     0.738    -1.212    -0.014
6    -0.642    -1.177     0.019
8    -1.268     0.013    -0.005
6    -0.613     1.188    -0.011
c1ccc[nH+]c1
6    -0.777     1.158     0.009
6    -1.436    -0.077    -0.010
6    -0.644    -1.231     0.003
6     0.727    -1.135     0.006
7     1.318     0.070    -0.006
6     0.593     1.203    -0.001
c1cc[nH+]cn1
6    -0.867     1.036     0.004
6     0.511     1.338    -0.013
6     1.346     0.271     0.004
7     0.879    -1.015     0.013
6    -0.471    -1.224    -0.025
7    -1.325    -0.203     0.013
c1[c-]cccc1
6     1.123    -0.846    -0.009
6    -0.246    -1.370    -0.007
6    -1.325    -0.440     0.017
6    -1.011     0.851    -0.013
6     0.220     1.320    -0.004
6     1.239     0.484     0.015
c1[c-]c[o+]c[c-]1
6     1.473    -0.006     0.016
6     0.744     1.208    -0.025
6    -0.621     1.183     0.015
8    -1.279     0.004     0.004
6    -0.627    -1.179    -0.015
6     0.734    -1.211     0.004
c1[c-][c-]c[c-][c-]1
6    -0.152    -1.351     0.004
6    -1.288    -0.559     0.001
6    -1.122     0.810    -0.005
6     0.158     1.372     0.003
6     1.271     0.548     0.002
6     1.133    -0.820    -0.006
[nH+]1cc[nH+]cc1
7     1.349    -0.069     0.001
6     0.618    -1.193    -0.001
6    -0.749    -1.129     0.001
7    -1.349     0.069    -0.001
6    -0.618     1.193     0.001
6     0.749     1.129    -0.001
[n-]1oncc1=N
7    -0.041     1.086    -0.013
8     1.263     0.638     0.011
7     1.318    -0.749     0.012
6     0.087    -1.132    -0.017
6    -0.757    -0.008    -0.020
7    -2.145    -0.089     0.020
[n-]1oc(=O)c[nH+]1
7    -1.385    -0.644    -0.009
8    -0.070    -1.015     0.010
6     0.768     0.126     0.008
8     1.963    -0.025    -0.010
6    -0.110     1.241     0.006
7    -1.340     0.659    -0.004
[cH-]1c(=N)[nH]c[nH+]1
6     0.172    -1.157     0.005
6    -0.779    -0.120    -0.002
7    -2.082    -0.023    -0.002
7     0.022     1.059     0.004
6     1.331     0.740    -0.001
7     1.438    -0.575    -0.004
[c-]1ccncc1
6    -1.442    -0.087    -0.005
6    -0.806     1.140    -0.001
6     0.573     1.175     0.005
7     1.354     0.089    -0.002
6     0.737    -1.101    -0.003
6    -0.642    -1.232     0.007
[c-]1c[c-]ccc1
6    -0.667    -1.215     0.001
6    -1.389    -0.040    -0.002
6    -0.731     1.180    -0.001
6     0.658     1.222     0.005
6     1.403     0.036    -0.006
6     0.726    -1.184     0.003
[c-]1[c-]cnc[c-]1
6     1.416    -0.006     0.007
6     0.728     1.185    -0.001
6    -0.644     1.155    -0.006
7    -1.340     0.002     0.007
6    -0.649    -1.144    -0.003
6     0.712    -1.193    -0.005
[c-]1[c-]ccc[c-]1
6    -1.294     0.474     0.014
6    -1.073    -0.883    -0.003
6     0.225    -1.364    -0.012
6     1.326    -0.477     0.017
6     1.071     0.889    -0.006
6    -0.255     1.362    -0.009
[c-]1[c-]c[c-][c-]n1
6    -0.665    -1.133    -0.004
6     0.730    -1.172     0.003
6     1.451    -0.004     0.001
6     0.729     1.176    -0.002
6    -0.655     1.123     0.001
7    -1.363     0.009     0.002
[c-]1[c-][c-]cc[c-]1
6     1.307     0.465    -0.012
6     0.228     1.353     0.010
6    -1.037     0.885    -0.006
6    -1.310    -0.454     0.004
6    -0.249    -1.367    -0.006
6     1.060    -0.881     0.010
[c-]1[c-][c-][c-]c[c-]1
6    -0.659    -1.209     0.021
6    -1.382    -0.047    -0.009
6    -0.738     1.149    -0.010
6     0.640     1.195     0.017
6     1.387     0.062    -0.004
6     0.752    -1.150    -0.014
[SiH2]=[Si]1CCCC1
14     2.473     0.010     0.053
14     0.271    -0.042    -0.124
6    -0.970    -1.457    -0.053
6    -2.308    -0.684     0.255
6    -2.251     0.773    -0.203
6    -0.888     1.442     0.167
[SiH2]1O[SiH2]O[SiH2]O1
14     0.808     1.524    -0.063
8    -0.802     1.281     0.145
14    -1.733    -0.062     0.003
8    -0.705    -1.332    -0.171
14     0.911    -1.461     0.095
8     1.531     0.048    -0.036
[SiH2]1C[C@@H]2[C@H](C1)N2
14     1.453    -0.001     0.181
6     0.263    -1.419    -0.248
6    -1.081    -0.745    -0.432
6    -1.083     0.753    -0.417
6     0.268     1.419    -0.251
7    -1.514    -0.004     0.794
[SiH-]1(F)(Cl)NC=[NH+]1
14    -0.072    -0.367    -0.406
9     0.714    -1.759    -0.072
17     1.483     0.852     0.213
7    -1.460    -0.597     0.701
6    -2.098     0.534     0.300
7    -1.318     1.106    -0.587
[Se]=c1[nH]cc[nH]1
34     1.356     0.000    -0.004
6    -0.510    -0.000     0.029
7    -1.332    -1.095     0.018
6    -2.647    -0.667    -0.022
6    -2.643     0.665    -0.020
7    -1.337     1.096     0.018
[Se]=[P@@H]1N[P@H](=[Se])N1
34    -2.617     0.582    -0.003
15    -1.257    -1.002     0.009
7     0.003    -1.054     1.125
15     1.262    -1.003    -0.002
34     2.614     0.584    -0.001
7     0.001    -1.088    -1.117
[Se]=C1NCCN1
34    -1.342     0.000    -0.000
6     0.487    -0.000     0.000
7     1.269     1.092    -0.049
6     2.689     0.758     0.082
6     2.689    -0.758    -0.082
7     1.268    -1.092     0.049
[S-]c1scn[nH+]1
16     2.097     0.084    -0.002
6     0.417     0.215     0.008
16    -0.615    -1.186     0.001
6    -1.982    -0.132    -0.004
7    -1.711     1.123    -0.001
7    -0.338     1.329     0.001
[S-]c1scc[nH+]1
16    -2.076     0.062    -0.026
6    -0.403     0.214     0.090
16     0.673    -1.093     0.008
6     1.918    -0.089    -0.039
6     1.749     1.105    -0.036
7     0.413     1.305     0.029
[S-]c1[nH]nc[nH+]1
16    -1.948     0.024     0.009
6    -0.262    -0.003    -0.016
7     0.599     1.012    -0.014
7     1.927     0.623     0.008
6     1.867    -0.679     0.026
7     0.557    -1.104    -0.022
[S-]c1[nH]cn[nH+]1
16     1.946    -0.028    -0.018
6     0.260     0.011     0.039
7    -0.561     1.121     0.030
6    -1.867     0.662    -0.033
7    -1.923    -0.632    -0.028
7    -0.593    -1.003     0.034
[S-]c1[nH]cc[nH+]1
16    -1.905     0.006     0.002
6    -0.200    -0.025    -0.006
7     0.615    -1.102    -0.001
6     1.933    -0.655     0.000
6     1.934     0.684     0.007
7     0.602     1.085    -0.005
[PH3]=[N+]1CCCC1
15    -1.851    -0.005    -0.109
7    -0.275     0.056     0.220
6     0.629     1.243     0.059
6     2.025     0.677     0.011
6     1.854    -0.789    -0.382
6     0.588    -1.183     0.337
[PH2]1=N[PH2]=[NH+][PH2]=[NH+]1
15    -1.014    -1.356    -0.068
7    -1.478     0.112     0.296
15    -0.800     1.463    -0.098
7     0.855     1.259     0.045
15     1.793    -0.116     0.022
7     0.669    -1.350    -0.022
[PH2]1=N[PH2]=N[PH2]=N1
15    -1.609     0.008    -0.000
7    -0.785    -1.345     0.081
15     0.795    -1.384    -0.036
7     1.569    -0.008    -0.000
15     0.809     1.376     0.036
7    -0.771     1.353    -0.081
[PH2]1=N[PH2+]N=[PH2][N-]1
15    -1.191     1.056     0.035
7    -1.484    -0.489    -0.094
15    -0.320    -1.555     0.050
7     1.160    -1.029    -0.110
15     1.516     0.498     0.042
7     0.314     1.521    -0.076
[PH2+]1C[BH2-][PH2+]C[BH2-]1
15     1.763     0.026     0.107
6     0.802    -1.456    -0.345
5    -0.692    -1.685     0.336
15    -1.763    -0.026    -0.107
6    -0.802     1.456     0.345
5     0.692     1.685    -0.336
[O-]n1cnnn1
8     1.990     0.043    -0.001
7     0.668     0.063     0.004
6    -0.166     1.119    -0.002
7    -1.418     0.662     0.001
7    -1.317    -0.678    -0.001
7    -0.063    -1.055    -0.000
[O-]n1cncn1
8    -1.939     0.136    -0.007
7    -0.634     0.059     0.006
6     0.262     1.087     0.008
7     1.510     0.592    -0.007
6     1.282    -0.711    -0.002
7     0.016    -1.128     0.004
[O-]n1cccn1
8     1.900     0.065     0.008
7     0.602     0.067    -0.007
6    -0.241     1.146    -0.005
6    -1.535     0.650     0.003
6    -1.371    -0.706     0.009
7    -0.074    -1.076    -0.008
[O-]c1nnc[nH]1
8    -1.964    -0.007    -0.001
6    -0.710    -0.039     0.003
7     0.118    -1.076    -0.001
7     1.438    -0.594    -0.000
6     1.404     0.697     0.000
7     0.092     1.113    -0.001
[O-]c1cc[nH][nH+]1
8     1.996    -0.030    -0.003
6     0.641    -0.046     0.009
6    -0.162    -1.193     0.003
6    -1.447    -0.715    -0.009
7    -1.376     0.640     0.006
7    -0.073     1.069    -0.006
[O-]c1c[nH+]c[nH]1
8     1.993     0.039     0.006
6     0.724     0.067    -0.006
6    -0.180     1.136    -0.007
7    -1.471     0.606     0.007
6    -1.384    -0.713     0.000
7    -0.085    -1.070    -0.002
[O-]c1[nH]cn[nH+]1
8    -1.980    -0.056    -0.004
6    -0.731    -0.017     0.006
7     0.077     1.115     0.003
6     1.388     0.680    -0.004
7     1.472    -0.599    -0.001
7     0.149    -1.021     0.002
[O-][NH+]1CCCC1
8    -1.502    -0.096    -0.649
7    -0.741     0.005     0.515
6     0.095     1.238     0.527
6     1.228     0.745    -0.479
6     1.304    -0.731    -0.344
6     0.237    -1.130     0.560
[O-][N+]1=CCCC1
8     1.930    -0.033     0.015
7     0.644     0.061    -0.002
6    -0.095     1.140     0.014
6    -1.533     0.776    -0.043
6    -1.570    -0.757     0.071
6    -0.125    -1.186    -0.060
[O-]1[H+][O]=CC=C1
8     1.222    -0.793     0.010
1     0.006    -1.097    -0.083
8    -1.238    -0.777    -0.005
6    -1.203     0.506     0.013
6     0.011     1.179    -0.005
6     1.213     0.499    -0.007
[NH3+][C@H]1CNCC1
7     1.781    -0.052    -0.582
6     0.838    -0.030     0.525
6    -0.048     1.215     0.442
7    -1.162     0.707    -0.350
6    -1.411    -0.728    -0.250
6    -0.101    -1.220     0.369
[NH3+]C1CCCC1
7     1.893    -0.011     0.477
6     0.791     0.104    -0.517
6    -0.085    -1.169    -0.481
6    -1.226    -0.809     0.491
6    -1.527     0.620     0.066
6    -0.160     1.267    -0.116
[NH2+]=c1scc[nH]1
7    -2.136    -0.094    -0.019
6    -0.820    -0.197     0.003
16     0.248     1.141     0.009
6     1.610     0.054    -0.023
6     1.222    -1.219    -0.008
7    -0.159    -1.350     0.023
[NH2+]=c1[nH]nc[nH]1
7     2.064    -0.084     0.003
6     0.731    -0.013    -0.003
7    -0.132    -1.035    -0.001
7    -1.437    -0.586     0.001
6    -1.311     0.710     0.002
7     0.001     1.107    -0.002
[NH2+]=C1NCCS1
7    -2.126    -0.163    -0.001
6    -0.819    -0.269    -0.002
7    -0.124    -1.382     0.029
6     1.337    -1.237    -0.053
6     1.672     0.192     0.046
16     0.162     1.167    -0.009
[NH2+]=C1NCCN1
7    -2.017    -0.006    -0.045
6    -0.714     0.014     0.019
7     0.055     1.086    -0.000
6     1.465     0.753     0.038
6     1.469    -0.751    -0.104
7     0.057    -1.093     0.085
[NH2+]1CC[NH2+]CC1
7    -1.461    -0.014    -0.216
6    -0.691    -1.207     0.263
6     0.720    -1.212    -0.257
7     1.458     0.022     0.210
6     0.710     1.212    -0.248
6    -0.737     1.198     0.249
[NH2+]1CCC=CC1
7    -1.362     0.159    -0.250
6    -0.543     1.260     0.324
6     0.879     1.182    -0.156
6     1.445    -0.200    -0.027
6     0.646    -1.244     0.055
6    -0.837    -1.183     0.096
[NH+]1=[BH-][NH+]=[BH-][NH+]=[BH-]1
7     1.131    -0.815     0.005
5     1.326     0.589    -0.006
7     0.141     1.387     0.005
5    -1.173     0.853    -0.006
7    -1.271    -0.571     0.005
5    -0.153    -1.442    -0.006
[N-]1ON=CC1=C
7    -0.118     1.056    -0.008
8     1.197     0.656     0.007
7     1.310    -0.720     0.007
6     0.092    -1.116    -0.009
6    -0.820    -0.026    -0.014
6    -2.258    -0.124     0.015
[CH-]1[CH-][CH-][CH-][CH-][CH-]1
6    -1.309     0.625     0.236
6    -1.180    -0.778    -0.278
6     0.070    -1.427     0.278
6     1.278    -0.648    -0.244
6     1.237     0.781     0.206
6    -0.096     1.447    -0.198
[C-]1=C[C-]=C=C=N1
6     1.641     0.289    -0.074
6     1.001    -0.904     0.047
6    -0.350    -1.270     0.066
6    -1.462    -0.497    -0.125
6    -1.167     0.983     0.076
7     0.290     1.200     0.008
[C-2]=C=C=C=C=[CH-]
6    -3.043     0.354    -0.042
6    -1.850    -0.619    -0.032
6    -0.659     0.317     0.098
6     0.664    -0.437     0.041
6     1.793     0.581    -0.039
6     3.094    -0.197    -0.025
[BH3-]c1[nH]cc[nH+]1
5     2.364    -0.005     0.009
6     0.762     0.022    -0.006
7    -0.079     1.081    -0.006
6    -1.386     0.649     0.007
6    -1.366    -0.689     0.003
7    -0.040    -1.061    -0.004
[BH3-][PH+]1CCCC1
5    -2.276     0.002    -0.815
15    -0.806     0.025     0.419
6     0.392     1.337    -0.036
6     1.764     0.694    -0.027
6     1.563    -0.725    -0.538
6     0.408    -1.372     0.254
[BH3-][NH+]1CCCC1
5    -2.089     0.009    -0.545
7    -0.824    -0.084     0.474
6     0.082    -1.221     0.030
6     1.490    -0.658    -0.012
6     1.244     0.794    -0.454
6     0.025     1.175     0.374
[BH2-]1OBOBO1
5     0.450    -1.389     0.004
8    -0.952    -1.005     0.008
5    -1.350     0.279    -0.016
8    -0.431     1.320     0.004
5     0.923     1.015     0.009
8     1.368    -0.252    -0.009
[BH2-]1NC=NC=[NH+]1
5     0.547     1.421    -0.327
7     1.380     0.168     0.206
6     0.829    -1.037     0.003
7    -0.486    -1.230    -0.172
6    -1.316    -0.209     0.103
7    -0.898     1.034     0.129
[BH2-]1C[C@@H]([PH2]=[NH+]1)C
5    -1.206     1.487    -0.093
6     0.427     1.479    -0.063
6     0.998     0.112     0.346
15    -0.332    -1.068    -0.064
7    -1.644    -0.080     0.082
6     2.436    -0.081    -0.130
[BH2-]1CC[PH2+]CC1
5     1.935     0.035     0.269
6     1.147    -1.335    -0.211
6    -0.340    -1.493     0.206
15    -1.289     0.006    -0.085
6    -0.315     1.460     0.300
6     1.090     1.322    -0.317
[BH2-]1C=C[SH+]C=C1
5     1.952    -0.105     0.204
6     1.158     1.300    -0.071
6    -0.159     1.455    -0.118
16    -1.285     0.057     0.074
6    -0.327    -1.448    -0.114
6     1.001    -1.365    -0.078
[BH2-]1C=CCC=C1
5    -0.302    -1.529     0.061
6     1.155    -0.902    -0.025
6     1.383     0.403    -0.025
6     0.302     1.410     0.044
6    -1.098     0.875    -0.009
6    -1.470    -0.411    -0.039
[BH2-]1C(=N)NC=[NH+]1
5    -0.344     1.394     0.058
6     0.842     0.222     0.036
7     2.083     0.057    -0.058
7     0.100    -1.029     0.051
6    -1.207    -0.821    -0.014
7    -1.604     0.410    -0.057
[2H]C[N+]([2H])([2H])[2H]
1     1.372    -0.784     0.000
6     0.895     0.188    -0.000
7    -0.576    -0.020     0.000
1    -1.032     0.855    -0.213
1    -0.810    -0.709    -0.699
1    -0.862    -0.344     0.912
S=c1scn[nH]1
16    -2.090     0.086    -0.009
6    -0.446     0.183     0.010
16     0.631    -1.187     0.009
6     1.996    -0.096    -0.028
7     1.698     1.152    -0.008
7     0.313     1.293     0.025
S=c1sccs1
16     2.179     0.002     0.003
6     0.534     0.003     0.003
16    -0.441     1.458    -0.003
6    -2.016     0.675    -0.001
6    -2.005    -0.688     0.017
16    -0.433    -1.456    -0.007
S=c1scc[nH]1
16     2.078     0.037     0.000
6     0.437     0.200    -0.002
16    -0.697    -1.115    -0.001
6    -2.059    -0.088     0.004
6    -1.700     1.214    -0.003
7    -0.312     1.331     0.002
S=c1ocn[nH]1
16     1.918    -0.036     0.003
6     0.276    -0.051    -0.011
8    -0.507     1.091    -0.001
6    -1.807     0.652     0.000
7    -1.906    -0.625     0.008
7    -0.593    -1.053    -0.006
S=c1ccss1
16    -2.432    -0.022     0.011
6    -0.788    -0.273    -0.008
6    -0.087    -1.515    -0.021
6     1.280    -1.445    -0.001
16     2.033     0.114     0.013
16     0.247     1.119    -0.013
S=c1[nH]nc[nH]1
16     1.940     0.024     0.006
6     0.263    -0.031    -0.013
7    -0.572     1.014    -0.011
7    -1.903     0.643     0.009
6    -1.880    -0.654     0.012
7    -0.578    -1.125    -0.010
S=c1[nH]cc[nH]1
16    -1.905    -0.005    -0.003
6    -0.224     0.010     0.004
7     0.616    -1.079     0.009
6     1.949    -0.667    -0.009
6     1.935     0.665    -0.005
7     0.606     1.083     0.006
S=[P@@H]1SC=CS1
16    -2.367    -0.016     0.270
15    -0.607    -0.031    -0.516
16     0.704    -1.565     0.060
6     2.202    -0.615     0.160
6     2.173     0.729     0.163
16     0.611     1.568     0.048
S=[P@@H]1N[P@H](=S)N1
16    -2.446    -0.900     0.002
15    -1.252     0.611    -0.008
7     0.005     0.716    -1.124
15     1.253     0.608     0.012
16     2.447    -0.898    -0.005
7    -0.012     0.706     1.123
S=[P@@H]1N[P@@H](=S)N1
16    -2.889     0.030     0.210
15    -1.123    -0.090    -0.557
7     0.022    -1.107     0.113
15     1.123     0.090     0.557
16     2.889    -0.030    -0.210
7    -0.022     1.107    -0.113
S=P1SCCS1
16     2.297     0.043    -0.409
15     0.600     0.073     0.545
16    -0.813     1.579     0.197
6    -1.853     0.567    -0.920
6    -2.137    -0.771    -0.275
16    -0.569    -1.616     0.133
S=C1OCCO1
16    -1.854    -0.001     0.026
6    -0.232    -0.029    -0.024
8     0.536    -1.115    -0.004
6     1.939    -0.728    -0.045
6     1.885     0.794     0.150
8     0.483     1.089    -0.109
S=C1NCCS1
16     2.074     0.042    -0.002
6     0.414     0.221     0.003
7    -0.268     1.371     0.010
6    -1.727     1.283    -0.016
6    -2.143    -0.129     0.009
16    -0.662    -1.156    -0.002
S=C1NCCO1
16     1.885    -0.026     0.020
6     0.214    -0.055    -0.029
7    -0.590    -1.102    -0.112
6    -1.989    -0.762     0.155
6    -1.916     0.749    -0.079
8    -0.492     1.067     0.023
S=C1NCCN1
16     1.898     0.000     0.000
6     0.248    -0.000     0.000
7    -0.576     1.098     0.098
6    -1.986     0.746    -0.169
6    -1.986    -0.746     0.169
7    -0.576    -1.099    -0.098
S=C1N=[NH+][NH+]=N1
16    -1.934    -0.000    -0.000
6    -0.243    -0.000    -0.000
7     0.540     1.122    -0.001
7     1.777     0.667     0.002
7     1.777    -0.667    -0.002
7     0.541    -1.122     0.001
S=C1C=CC1=S
16     1.859    -0.823     0.018
6     0.746     0.367    -0.035
6     0.703     1.828    -0.088
6    -0.703     1.838     0.090
6    -0.747     0.366     0.030
16    -1.858    -0.825    -0.017
P=c1[nH]cc[nH]1
15     1.978    -0.001    -0.001
6     0.227     0.049     0.005
7    -0.658     1.099     0.002
6    -1.972     0.629    -0.005
6    -1.922    -0.712     0.004
7    -0.572    -1.067    -0.003
On1cnnn1
8    -2.002     0.049    -0.028
7    -0.648     0.076     0.038
6     0.186     1.129     0.013
7     1.425     0.659    -0.015
7     1.301    -0.697    -0.017
7     0.049    -1.063     0.015
Oc1ccn[nH]1
8     2.008    -0.045     0.009
6     0.692     0.092     0.004
6    -0.127     1.217    -0.014
6    -1.459     0.672     0.006
7    -1.434    -0.647     0.013
7    -0.093    -1.001    -0.020
Oc1cc[nH]n1
8     1.991     0.026     0.006
6     0.635     0.072     0.007
6    -0.148     1.183    -0.025
6    -1.461     0.729     0.024
7    -1.382    -0.653    -0.006
7    -0.058    -1.078    -0.006
Oc1c[nH]nc1
8     2.082     0.054     0.007
6     0.728     0.004    -0.002
6    -0.061    -1.139    -0.014
7    -1.355    -0.691     0.012
7    -1.445     0.665     0.001
6    -0.176     1.092    -0.008
O[C@H]1C[NH2+]CC1
8    -1.584    -0.044    -0.638
6    -0.819    -0.069     0.556
6     0.206    -1.160     0.538
7     1.296    -0.644    -0.373
6     1.166     0.866    -0.398
6     0.046     1.172     0.589
O[C@H]1COCC1
8     1.637    -0.133     0.603
6     0.855    -0.079    -0.575
6    -0.260    -1.124    -0.465
8    -1.322    -0.541     0.260
6    -1.058     0.889     0.436
6     0.044     1.211    -0.546
O[C@H]1CNCC1
8     1.634     0.013    -0.608
6     0.814    -0.012     0.560
6    -0.132     1.175     0.509
7    -1.259     0.687    -0.319
6    -1.246    -0.778    -0.439
6    -0.144    -1.204     0.554
O[C@H]1CC[C@H]1C
8     1.750    -0.102    -0.115
6     0.581     0.417     0.509
6    -0.225     1.327    -0.487
6    -1.505     0.646     0.006
6    -0.650    -0.540     0.536
6    -0.533    -1.715    -0.411
O[C@H]1CCC=C1
8     1.745     0.011     0.491
6     0.763     0.072    -0.549
6    -0.119    -1.189    -0.438
6    -1.342    -0.781     0.392
6    -1.370     0.707     0.238
6    -0.256     1.177    -0.297
O[C@H]1CC=NN1
8     1.753     0.062     0.505
6     0.777    -0.044    -0.511
6    -0.110    -1.279    -0.366
6    -1.295    -0.679     0.345
7    -1.291     0.611     0.307
7    -0.174     1.035    -0.427
O[C@@H]1CSCC1
8     1.809     0.375     0.755
6     1.201     0.208    -0.507
6    -0.007     1.111    -0.651
16    -1.396     0.282     0.167
6    -0.541    -1.339     0.330
6     0.664    -1.232    -0.623
O[C@@H]1COCC1
8    -1.723     0.098    -0.564
6    -0.843     0.051     0.554
6     0.208     1.153     0.431
8     1.344     0.548    -0.243
6     1.143    -0.838    -0.421
6    -0.003    -1.226     0.512
O[C@@H]1CNCC1
8    -2.042    -0.008     0.104
6    -0.711    -0.030    -0.372
6     0.142    -1.202     0.147
7     1.487    -0.659    -0.036
6     1.512     0.807     0.037
6     0.042     1.205     0.091
O[C@@H]1CC[C@@H]1C
8    -0.279     1.532     0.357
6    -0.504     0.507    -0.591
6    -1.493    -0.601    -0.047
6    -0.269    -1.363     0.500
6     0.647    -0.539    -0.424
6     1.990    -0.045     0.087
O[C@@H]1CCC=C1
8    -1.817    -0.023    -0.453
6    -0.768    -0.002     0.509
6     0.195     1.234     0.396
6     1.403     0.726    -0.414
6     1.382    -0.777    -0.193
6     0.210    -1.151     0.305
O[C@@H]1CC=NN1
8     1.905     0.071    -0.348
6     0.793     0.005     0.499
6    -0.010    -1.262     0.145
6    -1.381    -0.732    -0.168
7    -1.454     0.559    -0.174
7    -0.209     1.066     0.164
OC1CCCC1
8    -1.519    -0.053     0.655
6    -0.808     0.047    -0.576
6     0.168    -1.158    -0.614
6     1.255    -0.806     0.400
6     1.246     0.752     0.438
6     0.162     1.235    -0.522
O=c1scn[nH]1
8     2.075    -0.183    -0.016
6     0.861    -0.213     0.001
16    -0.231     1.199     0.009
6    -1.584     0.110    -0.024
7    -1.295    -1.136    -0.006
7     0.073    -1.310     0.025
O=c1sccs1
8    -0.092    -2.108     0.016
6    -0.040    -0.908     0.004
16     1.476     0.019    -0.011
6     0.748     1.610     0.020
6    -0.598     1.662     0.013
16    -1.471     0.148    -0.010
O=c1scc[nH]1
8    -2.063     0.027    -0.017
6    -0.843     0.168     0.002
16     0.339    -1.140     0.009
6     1.662    -0.002    -0.020
6     1.217     1.247    -0.012
7    -0.166     1.367     0.026
O=c1ocn[nH]1
8    -1.925     0.085     0.016
6    -0.714     0.073    -0.010
8     0.022    -1.078    -0.014
6     1.340    -0.691     0.013
7     1.468     0.594     0.012
7     0.170     1.070    -0.016
O=c1occ[nH]1
8     1.896    -0.039    -0.002
6     0.688    -0.057    -0.004
8    -0.078     1.059     0.007
6    -1.424     0.673    -0.007
6    -1.493    -0.662     0.000
7    -0.165    -1.126     0.004
O=c1cnss1
8     2.423    -0.189    -0.003
6     1.214    -0.265     0.001
6     0.362    -1.481     0.006
7    -0.932    -1.362    -0.004
16    -1.567     0.137    -0.000
16     0.174     1.206     0.001
O=c1cc[nH]o1
8    -1.940    -0.020    -0.017
6    -0.732    -0.134     0.012
6     0.177    -1.233    -0.004
6     1.440    -0.727     0.021
7     1.407     0.643    -0.040
8     0.044     1.029     0.031
O=c1cc[nH][nH]1
8     1.969     0.009     0.013
6     0.760    -0.058    -0.014
6    -0.148    -1.190    -0.004
6    -1.411    -0.767    -0.001
7    -1.459     0.652     0.017
7    -0.106     1.065    -0.016
O=c1[nH]nn[nH]1
8     2.003    -0.012    -0.001
6     0.816    -0.005     0.013
7    -0.110    -1.061    -0.009
7    -1.413    -0.620     0.005
7    -1.395     0.637     0.001
7    -0.069     1.061    -0.007
O=c1[nH]nc[nH]1
8    -1.967    -0.062    -0.005
6    -0.762    -0.010     0.004
7     0.169    -1.042     0.005
7     1.484    -0.581    -0.003
6     1.381     0.693    -0.005
7     0.065     1.107     0.005
O=c1[nH]cc[nH]1
8     1.931    -0.003     0.009
6     0.726    -0.000    -0.006
7    -0.144    -1.093    -0.008
6    -1.483    -0.663     0.006
6    -1.476     0.658     0.008
7    -0.147     1.100    -0.009
O=[S@]1CSCC1
8     1.649     0.219    -1.026
16     1.224     0.134     0.387
6    -0.275     1.203     0.501
16    -1.711     0.301    -0.146
6    -0.904    -1.296    -0.336
6     0.283    -1.362     0.558
O=[P@H]1NCCO1
8    -1.920    -0.045    -0.445
15    -0.675    -0.011     0.336
7     0.414    -1.243     0.165
6     1.689    -0.752    -0.413
6     1.696     0.727     0.060
8     0.323     1.173    -0.085
O=[P@@H]1N[P@H](=O)N1
8    -2.213     0.046     0.783
15    -1.221    -0.035    -0.271
7     0.017    -1.152    -0.267
15     1.223     0.019    -0.272
8     2.214     0.005     0.783
7    -0.021     1.127    -0.321
O=[P@@H]1NCCO1
8     1.799     0.010     0.627
15     0.699     0.074    -0.356
7    -0.448     1.258    -0.135
6    -1.764     0.687     0.201
6    -1.473    -0.818     0.491
8    -0.330    -1.156    -0.338
O=[P@@H]1C=CC=C1
8    -1.835    -0.023     0.587
15    -0.728     0.027    -0.395
6     0.474    -1.309    -0.150
6     1.656    -0.778     0.247
6     1.684     0.734     0.243
6     0.508     1.313    -0.104
O=[N+]1ON=C[CH+]1
8     1.925     0.055     0.001
7     0.697    -0.131     0.001
8    -0.147     1.020    -0.002
7    -1.456     0.571     0.000
6    -1.409    -0.741     0.004
6    -0.076    -1.203    -0.004
O=S1OCCO1
8     1.541    -0.030    -0.786
16     0.748     0.039     0.398
8    -0.339    -1.158     0.364
6    -1.461    -0.798    -0.495
6    -1.672     0.688    -0.196
8    -0.349     1.192     0.144
O=S1CCCC1
8    -1.579     0.091    -0.828
16    -0.810    -0.090     0.446
6     0.429     1.233     0.497
6     1.502     0.837    -0.498
6     1.833    -0.610    -0.147
6     0.501    -1.340     0.058
O=P1NCCN1
8     1.978    -0.009     0.364
15     0.674     0.017    -0.304
7    -0.381    -1.220    -0.063
6    -1.722    -0.742     0.278
6    -1.756     0.728    -0.042
7    -0.388     1.205     0.118
O=C1OCCO1
8     1.858    -0.006    -0.018
6     0.684     0.006     0.011
8    -0.075    -1.101     0.059
6    -1.479    -0.765    -0.098
6    -1.471     0.753     0.070
8    -0.082     1.111    -0.028
O=C1NCCS1
8     2.049     0.065     0.040
6     0.845     0.204     0.007
7     0.173     1.379     0.025
6    -1.280     1.323    -0.148
6    -1.720    -0.090     0.204
16    -0.291    -1.172    -0.054
O=C1NCCO1
8    -1.894    -0.063     0.000
6    -0.676    -0.067     0.007
7     0.154    -1.123    -0.063
6     1.536    -0.755     0.099
6     1.442     0.770    -0.095
8     0.032     1.085     0.046
O=C1NCCN1
8    -1.923     0.000     0.001
6    -0.679     0.003    -0.000
7     0.112    -1.099    -0.115
6     1.491    -0.746     0.195
6     1.502     0.753    -0.191
7     0.100     1.090     0.111
O=C1CNCC1
8     1.982     0.023     0.007
6     0.781    -0.031    -0.003
6    -0.119     1.229    -0.039
7    -1.456     0.691     0.047
6    -1.531    -0.778    -0.039
6    -0.073    -1.256     0.017
O=C1CCCS1
8     2.054    -0.160     0.103
6     0.860    -0.233    -0.042
6     0.058    -1.505    -0.297
6    -1.310    -1.268     0.323
6    -1.730     0.130    -0.111
16    -0.230     1.157    -0.004
O=C1CCCO1
8    -1.898     0.079     0.013
6    -0.698     0.104    -0.003
6     0.215     1.262    -0.122
6     1.589     0.694     0.177
6     1.422    -0.775    -0.158
8    -0.000    -1.044     0.066
O=C1CCCN1
8     1.930     0.028    -0.107
6     0.714     0.014     0.039
6    -0.155     1.212     0.253
6    -1.513     0.737    -0.271
6    -1.510    -0.732     0.079
7    -0.090    -1.088     0.037
O=C1CCCC1
8     1.942    -0.024    -0.024
6     0.735    -0.005     0.025
6    -0.169    -1.255     0.056
6    -1.585    -0.668    -0.084
6    -1.457     0.735     0.057
6    -0.111     1.224    -0.023
O=C1CC=CN1
8    -1.936     0.044     0.052
6    -0.722     0.030    -0.023
6     0.216     1.265    -0.072
6     1.561     0.618     0.063
6     1.446    -0.703     0.027
7     0.068    -1.088    -0.054
O=C1C=CC=C1
8    -1.923     0.002    -0.036
6    -0.709     0.002     0.027
6     0.184     1.222     0.033
6     1.461     0.754    -0.019
6     1.455    -0.764    -0.041
6     0.171    -1.217     0.047
O=C1C=CC1=O
8     1.668     0.909     0.001
6     0.772     0.086     0.006
6     0.656    -1.365    -0.017
6    -0.742    -1.355     0.010
6    -0.759     0.117     0.014
8    -1.613     0.980    -0.011
O=C1C=CC1=C
8     1.598    -0.895     0.023
6     0.685    -0.093    -0.021
6     0.588     1.386    -0.033
6    -0.842     1.268     0.049
6    -0.805    -0.190    -0.022
6    -1.755    -1.179    -0.004
O1[BH2-]O[CH+]C=C1
8     1.227    -0.591    -0.091
5    -0.020    -1.431     0.173
8    -1.234    -0.564    -0.073
6    -1.199     0.728    -0.020
6     0.025     1.388     0.078
6     1.200     0.709     0.005
O1NCC=CC1
8    -1.234     0.169     0.335
7    -0.738    -0.984    -0.379
6     0.566    -1.333     0.147
6     1.487    -0.130     0.094
6     0.966     1.086    -0.084
6    -0.515     1.300    -0.162
O1C[C@@H]2[C@H](C1)O2
8    -1.355    -0.014     0.338
6    -0.706     1.171    -0.156
6     0.700     0.741    -0.463
6     0.720    -0.712    -0.489
6    -0.669    -1.184    -0.154
8     1.321     0.002     0.610
O1COCOC1
8    -1.342     0.099    -0.203
6    -0.768    -1.111     0.245
8     0.598    -1.196    -0.178
6     1.354    -0.082     0.253
8     0.741     1.097    -0.210
6    -0.582     1.193     0.289
O1CCOCC1
8    -1.377     0.009     0.197
6    -0.738    -1.174    -0.255
6     0.700    -1.180     0.256
8     1.393    -0.016    -0.198
6     0.721     1.170     0.254
6    -0.704     1.193    -0.252
O1CCC=CC1
8     1.286     0.023     0.213
6     0.717    -1.185    -0.295
6    -0.750    -1.306     0.116
6    -1.467     0.002     0.062
6    -0.856     1.166    -0.089
6     0.643     1.292    -0.078
O1C=CC=[O][H]1
8    -1.177     0.835     0.003
6    -1.228    -0.479     0.027
6    -0.063    -1.237    -0.059
6     1.217    -0.503     0.066
8     1.237     0.765    -0.027
1    -0.078     1.039    -0.029
Nn1cnnn1
7    -2.100     0.050     0.002
7    -0.697     0.111    -0.001
6     0.182     1.126    -0.001
7     1.403     0.640    -0.000
7     1.250    -0.721     0.004
7    -0.011    -1.045    -0.004
Nn1cnnc1
7     2.143    -0.001     0.045
7     0.725    -0.006    -0.057
6    -0.098    -1.084    -0.017
7    -1.357    -0.681     0.019
7    -1.349     0.684     0.024
6    -0.091     1.089    -0.021
Nn1c[nH+]nc1
7    -2.105    -0.053    -0.005
7    -0.700     0.027     0.005
6     0.072     1.097     0.003
7     1.304     0.666    -0.004
7     1.344    -0.692    -0.001
6     0.112    -1.037     0.001
Nc1scc[nH+]1
7     2.139     0.042     0.003
6     0.828     0.162     0.011
16    -0.295    -1.139    -0.005
6    -1.610    -0.010     0.009
6    -1.176     1.265     0.003
7     0.214     1.350    -0.013
Nc1nnn[nH]1
7     2.085     0.037     0.004
6     0.748     0.006    -0.008
7    -0.002    -1.091     0.000
7    -1.294    -0.652     0.002
7    -1.362     0.625     0.000
7    -0.070     1.076     0.001
Nc1nncs1
7    -2.167     0.185    -0.020
6    -0.799     0.221     0.011
7    -0.131     1.346     0.020
7     1.240     1.125    -0.009
6     1.546    -0.126    -0.019
16     0.182    -1.196     0.006
Nc1nnco1
7    -2.028    -0.073     0.017
6    -0.683    -0.108    -0.015
7     0.122    -1.121    -0.014
7     1.432    -0.565     0.015
6     1.285     0.709     0.006
8    -0.038     1.088    -0.009
Nc1ncno1
7     2.008     0.083     0.012
6     0.692    -0.066    -0.002
7     0.003    -1.190    -0.014
6    -1.279    -0.722     0.012
7    -1.436     0.586     0.007
8    -0.062     1.047    -0.012
Nc1ncn[nH]1
7    -2.056    -0.122    -0.012
6    -0.703    -0.007     0.018
7    -0.020     1.140     0.004
6     1.261     0.714    -0.007
7     1.445    -0.584    -0.005
7     0.153    -1.041     0.004
Nc1nccs1
7     2.126     0.059     0.007
6     0.810    -0.181    -0.001
7     0.276    -1.373    -0.006
6    -1.107    -1.277    -0.002
6    -1.605    -0.027     0.013
16    -0.337     1.130    -0.004
Nc1ncco1
7    -1.977    -0.009     0.002
6    -0.645    -0.071    -0.000
7     0.094    -1.160    -0.003
6     1.384    -0.675     0.002
6     1.388     0.663     0.003
8     0.052     1.085    -0.003
Nc1cscn1
7    -2.376     0.399     0.001
6    -1.071     0.120     0.000
6    -0.063     1.078    -0.004
16     1.462     0.341     0.001
6     0.719    -1.208    -0.002
7    -0.616    -1.169     0.000
Nc1cnon1
7     2.136    -0.090     0.013
6     0.796    -0.039    -0.018
6    -0.129    -1.155    -0.007
7    -1.348    -0.712     0.008
8    -1.264     0.663     0.005
7     0.084     1.069    -0.005
Nc1cnc[nH]1
7     2.088    -0.086    -0.013
6     0.746    -0.069     0.011
6    -0.155    -1.094     0.011
7    -1.454    -0.599    -0.007
6    -1.321     0.692    -0.009
7    -0.008     1.089     0.010
Nc1ccno1
7     2.048    -0.020     0.004
6     0.736     0.123    -0.004
6    -0.084     1.239    -0.002
6    -1.387     0.687     0.003
7    -1.403    -0.609     0.002
8    -0.014    -0.987    -0.002
Nc1ccn[nH]1
7     2.109     0.057     0.008
6     0.749    -0.069    -0.015
6    -0.053    -1.183    -0.005
6    -1.382    -0.711     0.012
7    -1.428     0.615    -0.005
7    -0.093     1.012     0.004
Nc1cccs1
7     2.167     0.195    -0.009
6     0.832     0.295     0.004
6     0.052     1.457     0.010
6    -1.337     1.174    -0.004
6    -1.632    -0.159    -0.009
16    -0.166    -1.122     0.003
Nc1cc[nH]n1
7     2.079    -0.039    -0.013
6     0.692    -0.056     0.016
6    -0.139    -1.204     0.005
6    -1.410    -0.700    -0.005
7    -1.332     0.649    -0.009
7    -0.011     1.070     0.008
Nc1c[nH]nc1
7     2.170    -0.068     0.027
6     0.775     0.033    -0.030
6    -0.037     1.133    -0.020
7    -1.329     0.667     0.020
7    -1.379    -0.686     0.011
6    -0.111    -1.065    -0.017
Nc1c[nH+]c[nH]1
7     2.091    -0.037    -0.014
6     0.744    -0.083     0.022
6    -0.147    -1.138     0.005
7    -1.427    -0.590    -0.009
6    -1.333     0.719    -0.003
7    -0.033     1.058     0.002
NC1=CCCC1
7     2.094     0.004     0.042
6     0.754     0.054     0.013
6    -0.073     1.136     0.029
6    -1.547     0.762    -0.124
6    -1.496    -0.744     0.212
6    -0.081    -1.213    -0.179
N=c1sccs1
7     0.326     2.157     0.007
6     0.103     0.893     0.002
16     1.442    -0.230    -0.004
6     0.464    -1.656     0.007
6    -0.848    -1.494     0.006
16    -1.479     0.133    -0.004
N=c1scc[nH]1
7     2.164     0.008    -0.030
6     0.844     0.123     0.029
16    -0.338    -1.124     0.004
6    -1.602     0.041    -0.010
6    -1.151     1.268    -0.027
7     0.248     1.337     0.027
N=c1ccss1
7     2.490    -0.038    -0.001
6     1.231    -0.243    -0.004
6     0.575    -1.544    -0.001
6    -0.818    -1.483     0.007
16    -1.599     0.083    -0.003
16     0.142     1.158     0.003
N=c1[nH]cc[nH]1
7     2.024    -0.013     0.012
6     0.732     0.067    -0.008
7    -0.056    -1.071    -0.010
6    -1.390    -0.716     0.006
6    -1.458     0.605     0.012
7    -0.153     1.122    -0.011
N=[Si]1CCCC1
7    -2.321    -0.023    -0.002
14    -0.741     0.061    -0.003
6     0.358    -1.437     0.132
6     1.748    -0.804    -0.243
6     1.828     0.673     0.231
6     0.506     1.452    -0.111
N=C1SCCS1
7     0.511    -2.112     0.074
6     0.168    -0.879     0.022
16    -1.469    -0.260     0.007
6    -0.990     1.468    -0.235
6     0.348     1.688     0.380
16     1.424     0.329    -0.102
N=C1NCCS1
7     2.142     0.051     0.111
6     0.875     0.159     0.007
7     0.226     1.401    -0.041
6    -1.234     1.310    -0.171
6    -1.635    -0.053     0.341
16    -0.287    -1.165    -0.097
N=C1NCCO1
7    -1.990    -0.059     0.006
6    -0.714    -0.029     0.009
7     0.083    -1.111    -0.083
6     1.460    -0.772     0.127
6     1.424     0.714    -0.111
8     0.041     1.090     0.048
N=C1NCCN1
7     2.025     0.004    -0.019
6     0.754    -0.064     0.004
7    -0.029     1.084     0.116
6    -1.423     0.794    -0.178
6    -1.505    -0.688     0.145
7    -0.131    -1.124    -0.072
N=C1CCCN1
7     2.048     0.033     0.073
6     0.743    -0.023    -0.021
6    -0.087     1.209    -0.213
6    -1.490     0.764     0.249
6    -1.475    -0.743    -0.133
7    -0.068    -1.068     0.028
N=C1CCCC1
7    -2.038    -0.011     0.004
6    -0.768    -0.044     0.017
6     0.046     1.242    -0.151
6     1.454     0.756     0.233
6     1.513    -0.695    -0.213
6     0.131    -1.246     0.109
N=C1C=CC=[NH+]1
7     2.049     0.016    -0.002
6     0.709     0.042     0.007
6    -0.141     1.197    -0.003
6    -1.442     0.701     0.002
6    -1.393    -0.703    -0.001
7    -0.105    -1.077    -0.001
N=C1C=CC=N1
7    -1.997     0.116    -0.005
6    -0.716    -0.023    -0.001
6     0.165     1.219     0.009
6     1.475     0.735    -0.005
6     1.328    -0.709    -0.004
7     0.066    -1.163     0.007
N1[CH-]C=CC=C1
7    -1.269    -0.296     0.001
6    -0.375    -1.273     0.011
6     0.977    -0.994    -0.015
6     1.384     0.311     0.008
6     0.402     1.308     0.004
6    -0.909     0.992    -0.009
N1[C-]=[C-]N[C-]=[C-]1
7    -1.429     0.073     0.199
6    -0.635     1.214    -0.241
6     0.781     1.150     0.254
7     1.413    -0.070    -0.225
6     0.645    -1.212     0.256
6    -0.772    -1.155    -0.239
N1NC=NN=C1
7    -1.158    -0.640    -0.275
7    -1.157     0.642     0.275
6     0.035     1.337    -0.043
7     1.128     0.677    -0.187
7     1.127    -0.679     0.187
6     0.033    -1.337     0.043
N1C[N@]2[C@@H](C1)C2
7     1.374    -0.114    -0.338
6     0.522    -1.225     0.102
7    -0.810    -0.657     0.394
6    -0.630     0.809     0.396
6     0.813     1.150     0.157
6    -1.363     0.165    -0.720
N1C[C@@H]2[C@H](C1)O2
7    -1.388    -0.030    -0.330
6    -0.679    -1.234     0.104
6     0.668    -0.716     0.484
6     0.640     0.740     0.477
6    -0.743     1.224     0.100
8     1.301     0.016    -0.587
N1C[C@@H]2[C@H](C1)C2
7    -1.348     0.118    -0.341
6    -0.804    -1.179     0.103
6     0.660    -0.846     0.392
6     0.833     0.652     0.421
6    -0.552     1.267     0.161
6     1.435    -0.032    -0.679
N1CNCNC1
7     1.311    -0.417     0.211
6     0.299    -1.370    -0.242
7    -1.018    -0.924     0.197
6    -1.341     0.427    -0.222
7    -0.298     1.342     0.191
6     1.048     0.942    -0.235
N1CCNCC1
7    -1.431     0.065     0.215
6    -0.777    -1.164    -0.250
6     0.653    -1.219     0.252
7     1.431    -0.065    -0.215
6     0.777     1.164     0.250
6    -0.653     1.219    -0.252
N1CCC=CC1
7     1.349    -0.037     0.226
6     0.678    -1.227    -0.328
6    -0.772    -1.267     0.181
6    -1.444     0.072     0.017
6    -0.761     1.191    -0.086
6     0.724     1.274    -0.048
N1CC=CC=C1
7     1.229     0.566     0.219
6     0.079     1.388    -0.288
6    -1.217     0.742     0.111
6    -1.290    -0.585     0.108
6    -0.117    -1.365    -0.154
6     1.111    -0.840    -0.032
N1=CON=CO1
7     1.117     0.819    -0.002
6    -0.055     1.275     0.003
8    -1.224     0.611    -0.002
7    -1.117    -0.819     0.002
6     0.055    -1.275    -0.003
8     1.224    -0.611     0.002
N1=CNN=CN1
7     1.382    -0.007     0.184
6     0.711    -1.098     0.122
7    -0.614    -1.097    -0.286
7    -1.383     0.007     0.177
6    -0.711     1.091     0.131
7     0.615     1.104    -0.291
N1=CN=[PH2]N=C1
7    -1.659    -0.001     0.024
6    -0.985    -1.153     0.025
7     0.351    -1.334    -0.064
15     1.195    -0.002     0.030
7     0.354     1.336    -0.030
6    -0.983     1.156    -0.020
N1=CN=SN=C1
7    -1.660    -0.012     0.139
6    -1.003     1.153    -0.051
7     0.291     1.366    -0.155
16     1.208     0.004     0.111
7     0.313    -1.352    -0.205
6    -0.989    -1.165     0.013
N1=CCN=CC1
7     1.451    -0.068    -0.012
6     0.739    -1.111     0.014
6    -0.764    -1.225    -0.012
7    -1.451     0.068     0.012
6    -0.739     1.111    -0.014
6     0.764     1.225     0.012
N1=CC=NCC1
7    -1.434    -0.021    -0.072
6    -0.752    -1.097    -0.155
6     0.714    -1.112     0.167
7     1.432    -0.064     0.051
6     0.690     1.149    -0.324
6    -0.649     1.159     0.336
N#CC(=[CH-])C#N
7     2.204     0.811     0.004
6     1.244     0.184    -0.002
6     0.011    -0.548    -0.008
6    -0.129    -1.887     0.006
6    -1.185     0.270    -0.009
7    -2.154     0.887     0.007
N#CC(=C)C#N
7     2.161     0.852     0.002
6     1.210     0.218    -0.001
6    -0.002    -0.541    -0.004
6    -0.022    -1.910     0.004
6    -1.210     0.214    -0.007
7    -2.139     0.880     0.005
N#C/C=C\C#N
7     1.927    -1.034    -0.026
6     1.373    -0.039     0.025
6     0.691     1.235     0.035
6    -0.675     1.234    -0.039
6    -1.365    -0.037    -0.016
7    -1.947    -1.017     0.022
N#C/C=C/C#N
7     2.903    -0.183     0.003
6     1.839     0.214    -0.007
6     0.434     0.518     0.004
6    -0.434    -0.518    -0.004
6    -1.839    -0.214     0.007
7    -2.903     0.183    -0.003
Ic1cocc1
53    -1.107     0.006     0.001
6     0.959    -0.021    -0.017
6     1.782     1.050    -0.011
8     3.085     0.632     0.010
6     3.057    -0.732     0.010
6     1.784    -1.200    -0.009
Ic1cnn[nH]1
53     1.130    -0.000     0.004
6    -0.941     0.098    -0.059
6    -1.830     1.146    -0.019
7    -3.092     0.627     0.027
7    -3.041    -0.678     0.025
7    -1.728    -1.015    -0.024
Ic1cn[nH]n1
53    -1.110    -0.010     0.002
6     0.964    -0.051    -0.026
6     1.831    -1.122    -0.012
7     3.091    -0.658     0.014
7     2.926     0.664     0.012
7     1.641     1.092    -0.010
Ic1ccn[nH]1
53    -1.091     0.006     0.002
6     0.971    -0.094    -0.016
6     1.787    -1.211    -0.014
6     3.085    -0.682     0.014
7     3.102     0.651     0.014
7     1.778     0.999    -0.017
Ic1cccs1
53     1.265    -0.012     0.001
6    -0.792    -0.244    -0.004
6    -1.474    -1.427    -0.007
6    -2.898    -1.246     0.001
6    -3.263     0.087     0.010
16    -1.849     1.107    -0.003
Ic1ccc[nH]1
53    -1.043     0.002    -0.003
6     0.996     0.064     0.032
6     1.815     1.158     0.032
6     3.136     0.688    -0.037
6     3.041    -0.717    -0.018
7     1.746    -1.041     0.022
Ic1c[nH]cc1
53    -1.077     0.000    -0.002
6     1.002     0.015     0.020
6     1.774    -1.093     0.015
7     3.097    -0.684    -0.012
6     3.145     0.722    -0.019
6     1.844     1.153     0.018
Ic1[nH]cc[nH+]1
53    -1.078     0.001    -0.004
6     0.992     0.007     0.044
7     1.779    -1.083     0.022
6     3.109    -0.687    -0.027
6     3.112     0.681    -0.032
7     1.804     1.077     0.024
F[PH-](F)(F)(F)F
9    -1.343    -0.898    -0.244
15     0.001    -0.001    -0.247
9    -0.909     1.325    -0.235
9     1.337     0.902    -0.239
9    -0.000    -0.008     1.363
9     0.914    -1.320    -0.241
F[C@H]1CNCC1
9     1.545     0.003    -0.541
6     0.729    -0.031     0.607
6    -0.185     1.158     0.575
7    -1.233     0.722    -0.382
6    -1.357    -0.762    -0.396
6    -0.193    -1.212     0.515
F[C@@H]1CNCC1
9     1.550    -0.013     0.545
6     0.713    -0.047    -0.624
6    -0.151     1.159    -0.555
7    -1.221     0.734     0.363
6    -1.381    -0.748     0.410
6    -0.210    -1.201    -0.517
FS(F)(F)(F)F
9    -0.005    -0.019     1.311
16     0.001    -0.006    -0.275
9     1.457    -0.604    -0.206
9    -0.617    -1.432    -0.228
9    -1.449     0.616    -0.203
9     0.613     1.450    -0.209
Cn1nncn1
6     2.134     0.097     0.029
7     0.676     0.010    -0.030
7    -0.108     1.066    -0.012
7    -1.352     0.612     0.014
6    -1.246    -0.734     0.014
7     0.023    -1.141    -0.009
Cn1nccn1
6     2.085    -0.020    -0.013
7     0.638    -0.001     0.011
7    -0.082    -1.117     0.005
6    -1.350    -0.690    -0.004
6    -1.319     0.701    -0.012
7    -0.055     1.124     0.009
Cn1cnnn1
6    -2.199    -0.060    -0.003
7    -0.745    -0.079     0.001
6     0.099    -1.106     0.003
7     1.349    -0.659    -0.001
7     1.223     0.685    -0.003
7    -0.026     1.053     0.004
Cn1cnnc1
6     2.180    -0.001     0.045
7     0.778     0.019    -0.039
6    -0.021    -1.084    -0.028
7    -1.279    -0.706     0.024
7    -1.300     0.676     0.020
6    -0.059     1.099    -0.023
Cn1cncn1
6     2.170    -0.139    -0.026
7     0.702    -0.107     0.027
6    -0.205    -1.108     0.008
7    -1.432    -0.587    -0.009
6    -1.203     0.762    -0.015
7     0.076     1.109     0.011
Cn1cncc1
6     2.200     0.018    -0.020
7     0.726     0.003     0.017
6    -0.072     1.073     0.015
7    -1.343     0.646    -0.014
6    -1.353    -0.728    -0.007
6    -0.055    -1.119     0.008
Cn1ccnn1
6     2.162    -0.050     0.002
7     0.706     0.074    -0.006
6    -0.038     1.174     0.004
6    -1.330     0.726    -0.001
7    -1.317    -0.635     0.001
7    -0.070    -1.025     0.002
Cn1cccn1
6    -2.131    -0.046    -0.061
7    -0.672    -0.075     0.059
6     0.133    -1.167     0.027
6     1.422    -0.686    -0.034
6     1.330     0.708    -0.029
7     0.026     1.096     0.024
Cn1cccc1
6     2.192    -0.009    -0.035
7     0.715     0.036     0.037
6    -0.058    -1.108     0.016
6    -1.399    -0.750    -0.018
6    -1.440     0.678    -0.016
6    -0.129     1.147     0.011
Cn1cc[nH+]n1
6    -2.157     0.032    -0.007
7    -0.693     0.072     0.004
6     0.107     1.168     0.005
6     1.388     0.692    -0.003
7     1.264    -0.652    -0.005
7    -0.003    -1.043     0.006
Cn1c[nH+]nc1
6     2.211    -0.068     0.010
7     0.752    -0.005    -0.007
6     0.017     1.086    -0.008
7    -1.235     0.702     0.007
7    -1.337    -0.666     0.004
6    -0.104    -1.054    -0.006
Cn1c[nH+]cc1
6     2.184     0.020     0.020
7     0.722    -0.002    -0.020
6    -0.065     1.069    -0.010
7    -1.327     0.658     0.010
6    -1.349    -0.720     0.009
6    -0.066    -1.133    -0.008
Clc1nccs1
17     1.977    -0.006     0.009
6     0.276     0.226    -0.019
7    -0.267     1.384    -0.016
6    -1.633     1.227     0.006
6    -2.105    -0.037     0.027
16    -0.772    -1.129    -0.008
Clc1cscc1
17    -2.245     0.115     0.007
6    -0.527    -0.005    -0.016
6     0.364     1.039    -0.017
16     1.983     0.411     0.007
6     1.419    -1.193     0.005
6     0.077    -1.277    -0.011
Clc1cs[s+]n1
17     2.469     0.058    -0.013
6     0.764     0.081     0.034
6     0.008     1.299     0.022
16    -1.682     0.961    -0.009
16    -1.423    -1.070    -0.006
7     0.196    -1.081     0.020
Clc1cccs1
17     2.009     0.039    -0.004
6     0.256     0.246    -0.002
6    -0.346     1.413     0.028
6    -1.754     1.213    -0.025
6    -2.101    -0.076     0.002
16    -0.743    -1.090     0.003
Clc1ccco1
17    -1.791    -0.018    -0.002
6    -0.107    -0.151     0.007
6     0.717    -1.199     0.003
6     2.028    -0.658    -0.004
6     1.905     0.691    -0.005
8     0.560     1.028     0.004
Clc1c[s+]sn1
17    -2.471    -0.057     0.001
6    -0.762    -0.081    -0.003
6    -0.006    -1.308     0.007
16     1.686    -0.959    -0.003
16     1.422     1.076     0.005
7    -0.203     1.070    -0.011
Clc1c[nH]nc1
17     1.918    -0.024     0.000
6     0.181     0.013    -0.002
6    -0.607     1.146     0.001
7    -1.906     0.691    -0.001
7    -1.976    -0.691     0.000
6    -0.710    -1.087     0.001
Clc1c[nH]cn1
17     1.835     0.024    -0.003
6     0.119     0.044     0.006
6    -0.685     1.150     0.005
7    -1.963     0.626    -0.002
6    -1.872    -0.706    -0.012
7    -0.591    -1.105     0.010
Clc1c[nH]cc1
17    -1.857    -0.013     0.003
6    -0.136     0.023    -0.008
6     0.686    -1.093    -0.006
7     1.957    -0.661     0.004
6     1.987     0.714     0.007
6     0.663     1.164    -0.007
Clc1[nH]cc[nH+]1
17     1.801    -0.000     0.008
6     0.128    -0.002    -0.021
7    -0.646     1.088    -0.016
6    -1.966     0.675     0.016
6    -1.970    -0.673     0.018
7    -0.648    -1.088    -0.017
Cl[SiH]1NCCN1
17     1.934     0.025     0.357
14     0.125    -0.083    -0.759
7    -0.855    -1.289    -0.003
6    -2.125    -0.654     0.418
6    -1.861     0.816     0.667
7    -0.873     1.254    -0.308
Cl[SiH-]1(Cl)NC=[NH+]1
17     1.916     0.779    -0.000
14    -0.171     0.212     0.487
17     0.205    -1.738    -0.219
7    -1.015     1.391    -0.606
6    -2.245     0.851    -0.370
7    -2.084    -0.118     0.502
Cl[Si@@H]1NC=CN1
17    -1.966     0.009     0.348
14    -0.127    -0.037    -0.740
7     0.934    -1.257    -0.127
6     1.997    -0.623     0.547
6     1.979     0.683     0.527
7     0.888     1.257    -0.190
Cl[P@@H+]1P2P3P1P23
17     2.652     0.005     0.292
15     0.943    -0.031    -0.773
15    -0.414     1.537    -0.158
15    -1.132     0.023     1.353
15    -0.449    -1.543    -0.124
15    -1.984     0.008    -0.632
Cl[P-]1=[NH+][P-](=[NH+]1)Cl
17    -2.123    -1.066    -0.001
15    -1.288     0.873     0.007
7    -0.008     0.745    -1.111
15     1.278     0.872    -0.017
7     0.010     0.772     1.118
17     2.131    -1.058     0.007
Cl[B-]1(Cl)NC=[NH+]1
17    -0.495    -1.685    -0.025
5    -0.085     0.101     0.004
17     1.727     0.365     0.028
7    -0.811     1.018    -1.046
6    -1.487     1.569    -0.003
7    -0.967     0.903     1.039
ClP1NP(N1)Cl
17     2.350    -0.975    -0.010
15     1.298     0.833     0.027
7    -0.019     0.627     1.089
15    -1.298     0.833    -0.027
7     0.019     0.627    -1.089
17    -2.349    -0.975     0.010
ClP1NCCN1
17    -1.882    -0.099    -0.426
15    -0.092     0.248     0.826
7     0.884     1.185    -0.134
6     2.041     0.508    -0.733
6     1.736    -0.966    -0.619
7     0.842    -1.091     0.545
Cc1nscn1
6    -2.498    -0.422    -0.011
6    -1.036    -0.085     0.010
7    -0.119    -1.039     0.005
16     1.385    -0.342    -0.002
6     0.693     1.222    -0.005
7    -0.617     1.208     0.005
Cc1nocn1
6    -2.243    -0.040    -0.005
6    -0.721     0.003     0.094
7    -0.026    -1.087    -0.089
8     1.315    -0.601     0.064
6     1.248     0.751    -0.047
7    -0.004     1.162    -0.020
Cc1nnn[nH]1
6    -2.247     0.024     0.002
6    -0.760     0.025     0.002
7    -0.041    -1.084    -0.006
7     1.244    -0.682     0.007
7     1.322     0.611    -0.003
7     0.053     1.112    -0.000
Cc1nncs1
6    -2.328    -0.227     0.003
6    -0.836    -0.257    -0.003
7    -0.136    -1.344    -0.002
7     1.237    -1.121     0.001
6     1.538     0.163     0.002
16     0.128     1.197    -0.000
Cc1nnco1
6    -2.198    -0.075    -0.005
6    -0.718    -0.097     0.004
7     0.077    -1.107     0.003
7     1.389    -0.583    -0.002
6     1.259     0.688    -0.004
8    -0.039     1.093     0.003
Cc1nnc[nH]1
6    -2.214    -0.029     0.034
6    -0.727    -0.033    -0.029
7     0.035    -1.060    -0.016
7     1.355    -0.606     0.012
6     1.312     0.688     0.027
7     0.006     1.129    -0.023
Cc1nn[nH]p1
6    -2.363     0.120    -0.019
6    -0.869     0.130     0.007
7    -0.230     1.323     0.019
7     1.076     1.215    -0.006
7     1.463    -0.068    -0.016
15     0.209    -1.214     0.006
Cc1ncno1
6    -2.188    -0.076     0.007
6    -0.720     0.083    -0.010
7    -0.010     1.163    -0.002
6     1.287     0.706     0.005
7     1.378    -0.606     0.001
8     0.020    -1.023    -0.000
Cc1ncn[nH]1
6    -2.218    -0.131    -0.005
6    -0.736     0.012     0.002
7    -0.036     1.132     0.003
6     1.250     0.699    -0.003
7     1.403    -0.609    -0.003
7     0.094    -1.020     0.004
Cc1nccs1
6    -2.316     0.006    -0.010
6    -0.829    -0.202     0.010
7    -0.251    -1.362     0.007
6     1.131    -1.251    -0.009
6     1.580     0.029    -0.002
16     0.272     1.126     0.001
Cc1ncco1
6     2.158     0.013     0.015
6     0.677     0.096    -0.014
7    -0.077     1.149    -0.009
6    -1.394     0.653     0.012
6    -1.335    -0.678     0.005
8    -0.011    -1.069    -0.006
Cc1ncc[nH]1
6     2.170    -0.016    -0.009
6     0.685    -0.004     0.009
7    -0.049     1.107     0.005
6    -1.328     0.692    -0.006
6    -1.378    -0.666    -0.004
7    -0.079    -1.112     0.004
Cc1nc[nH+][nH]1
6     2.221    -0.051    -0.003
6     0.732     0.008    -0.007
7    -0.020     1.093     0.011
6    -1.260     0.746    -0.009
7    -1.352    -0.616    -0.002
7    -0.081    -1.080     0.007
Cc1n[nH]nn1
6    -2.231     0.045    -0.012
6    -0.742     0.003     0.009
7    -0.029    -1.115     0.007
7     1.240    -0.674    -0.006
7     1.295     0.650    -0.008
7     0.045     1.098     0.009
Cc1csnn1
6    -2.591    -0.318    -0.007
6    -1.101    -0.173     0.005
6    -0.131    -1.153     0.004
16     1.378    -0.371    -0.001
7     0.711     1.154    -0.004
7    -0.588     1.103     0.005
Cc1cscn1
6    -2.557    -0.422    -0.011
6    -1.085    -0.160     0.007
6    -0.104    -1.081     0.012
16     1.434    -0.340    -0.005
6     0.663     1.214     0.002
7    -0.640     1.162     0.002
Cc1cscc1
6     2.625    -0.321     0.003
6     1.147    -0.070    -0.002
6     0.189    -1.050    -0.005
16    -1.398    -0.374     0.002
6    -0.785     1.218    -0.003
6     0.557     1.221     0.001
Cc1csc[nH+]1
6     2.586     0.349    -0.002
6     1.109     0.144     0.001
6     0.149     1.087     0.006
16    -1.418     0.349    -0.003
6    -0.736    -1.182     0.007
7     0.580    -1.141    -0.003
Cc1cocn1
6     2.265     0.121     0.013
6     0.776     0.095    -0.011
6    -0.113     1.108    -0.010
8    -1.385     0.566     0.007
6    -1.174    -0.782     0.006
7     0.077    -1.111    -0.008
Cc1cocc1
6    -2.310    -0.077     0.011
6    -0.822    -0.010    -0.007
6     0.065    -1.053    -0.013
8     1.360    -0.589     0.009
6     1.270     0.761     0.004
6    -0.015     1.164    -0.007
Cc1cnon1
6     2.312     0.096     0.010
6     0.821     0.076    -0.012
6    -0.123     1.159    -0.005
7    -1.344     0.683     0.005
8    -1.206    -0.684     0.003
7     0.140    -1.043    -0.003
Cc1cnn[nH]1
6    -2.294     0.034     0.004
6    -0.812     0.063    -0.001
6     0.066     1.127    -0.008
7     1.344     0.648     0.008
7     1.284    -0.659    -0.003
7    -0.021    -1.038    -0.000
Cc1cncs1
6     2.330    -0.462     0.006
6     0.833    -0.400    -0.008
6    -0.124    -1.387    -0.005
7    -1.435    -0.953     0.007
6    -1.502     0.341    -0.002
16     0.051     1.131     0.000
Cc1cnco1
6     2.247     0.133    -0.017
6     0.762     0.173     0.013
6    -0.199     1.133     0.013
7    -1.467     0.557    -0.011
6    -1.233    -0.717    -0.008
8     0.101    -1.030     0.009
Cc1cnc[nH]1
6     2.279    -0.092    -0.001
6     0.783    -0.077    -0.001
6    -0.141    -1.109     0.005
7    -1.442    -0.585    -0.005
6    -1.275     0.713     0.003
7     0.030     1.069     0.000
Cc1ccon1
6     2.259     0.022     0.002
6     0.769    -0.067    -0.006
6    -0.034    -1.230     0.004
6    -1.300    -0.741    -0.003
8    -1.318     0.608     0.002
7     0.053     1.034     0.001
Cc1ccno1
6     2.224     0.035     0.002
6     0.746    -0.160    -0.002
6    -0.056    -1.207    -0.004
6    -1.355    -0.685     0.006
7    -1.348     0.615    -0.003
8     0.010     0.976     0.001
Cc1ccn[nH]1
6    -2.260    -0.067     0.001
6    -0.765     0.064     0.012
6     0.031     1.195    -0.011
6     1.336     0.702     0.005
7     1.368    -0.638     0.003
7     0.052    -0.987    -0.009
Cc1cccs1
6     2.347    -0.193     0.012
6     0.850    -0.316    -0.010
6     0.076    -1.440    -0.005
6    -1.308    -1.162    -0.001
6    -1.598     0.180     0.013
16    -0.137     1.098    -0.004
Cc1ccco1
6     2.194    -0.063     0.001
6     0.716    -0.166     0.005
6    -0.164    -1.199    -0.003
6    -1.477    -0.625    -0.001
6    -1.312     0.692     0.006
8     0.033     1.022    -0.005
Cc1ccc[nH]1
6     2.236     0.001     0.015
6     0.736    -0.087    -0.008
6    -0.098    -1.169    -0.012
6    -1.453    -0.671     0.010
6    -1.376     0.712     0.011
7    -0.039     1.041    -0.013
Cc1cc[nH]n1
6     2.243     0.034    -0.002
6     0.735     0.083     0.003
6    -0.109     1.202     0.000
6    -1.408     0.680    -0.001
7    -1.275    -0.659    -0.000
7     0.022    -1.056    -0.000
Cc1cc[nH+][nH]1
6    -2.246     0.015    -0.012
6    -0.757    -0.083     0.011
6     0.078    -1.191     0.002
6     1.381    -0.685     0.000
7     1.315     0.652    -0.013
7     0.008     1.015     0.011
Cc1c[s+]cs1
6     2.393    -1.107    -0.011
6     0.995    -0.558     0.011
6    -0.135    -1.304     0.009
16    -1.611    -0.425    -0.004
6    -0.929     1.098    -0.000
16     0.739     1.126     0.000
Cc1c[nH]nn1
6    -2.266     0.006    -0.013
6    -0.782    -0.066     0.008
6     0.039    -1.166     0.011
7     1.292    -0.670    -0.008
7     1.277     0.674    -0.008
7     0.012     1.046     0.011
Cc1c[nH]nc1
6     2.321    -0.059    -0.006
6     0.820    -0.004     0.007
6     0.010     1.109     0.003
7    -1.270     0.676    -0.004
7    -1.356    -0.655    -0.002
6    -0.089    -1.072     0.003
Cc1c[nH]cn1
6     2.235    -0.055     0.008
6     0.744    -0.062    -0.004
6    -0.086    -1.151    -0.011
7    -1.380    -0.631     0.010
6    -1.277     0.735     0.001
7    -0.005     1.088    -0.005
Cc1c[nH]cc1
6     2.291     0.000    -0.005
6     0.780    -0.023     0.002
6    -0.066    -1.107     0.009
7    -1.356    -0.633    -0.007
6    -1.379     0.730     0.000
6    -0.045     1.138     0.003
Cc1c[nH]c[nH+]1
6    -2.253     0.019     0.015
6    -0.767     0.087    -0.011
6     0.084     1.129    -0.010
7     1.375     0.611     0.008
6     1.308    -0.719     0.010
7     0.021    -1.053    -0.011
Cc1c[nH+]cs1
6     2.346     0.306    -0.000
6     0.846     0.344    -0.000
6     0.039     1.413     0.000
7    -1.323     1.069     0.000
6    -1.543    -0.271    -0.000
16    -0.055    -1.138     0.000
Cc1c[nH+]c[nH]1
6     2.253     0.017     0.009
6     0.767     0.087    -0.012
6    -0.092     1.137    -0.001
7    -1.371     0.599     0.003
6    -1.303    -0.714     0.006
7    -0.022    -1.051    -0.004
Cc1[nH]cc[nH+]1
6     2.206    -0.005     0.000
6     0.726    -0.011    -0.000
7    -0.086    -1.088     0.000
6    -1.408    -0.650    -0.000
6    -1.370     0.691     0.000
7    -0.046     1.067    -0.000
C[n+]1cscc1
6     2.530     0.343    -0.000
7     1.096     0.069     0.000
6     0.166     1.034     0.000
16    -1.415     0.366    -0.000
6    -0.765    -1.226     0.000
6     0.568    -1.208    -0.000
C[n+]1cc[nH]n1
6    -2.152    -0.027     0.006
7    -0.686    -0.081    -0.005
6     0.108    -1.164    -0.002
6     1.378    -0.689     0.002
7     1.256     0.648     0.004
7     0.001     1.045    -0.004
C[n+]1c[nH]cc1
6    -2.187    -0.021     0.014
7    -0.723     0.009    -0.013
6     0.055    -1.064    -0.007
7     1.325    -0.668     0.006
6     1.357     0.713     0.007
6     0.073     1.139    -0.007
C[Si]1(C)NPN1
6     1.792     1.522     0.027
14     0.807     0.027     0.001
6     1.897    -1.512    -0.026
7    -0.506    -0.042     1.148
15    -1.709    -0.017    -0.004
7    -0.496     0.018    -1.143
C[SiH]1NCCN1
6     2.345     0.041     0.592
14     0.779    -0.064    -0.404
7    -0.311     1.259    -0.145
6    -1.611     0.790     0.374
6    -1.738    -0.676     0.033
7    -0.389    -1.264     0.099
C[Si@@H]1C=CC=C1
6     2.286    -0.018     0.684
14     0.798     0.037    -0.442
6    -0.490     1.349    -0.047
6    -1.650     0.715     0.247
6    -1.603    -0.786     0.245
6    -0.410    -1.347    -0.096
C[NH+]1CCCC1
6    -2.165     0.001     0.130
7    -0.756     0.013    -0.372
6     0.038     1.163     0.198
6     1.492     0.770    -0.054
6     1.490    -0.772     0.015
6     0.026    -1.178     0.145
C[N+]1=CSCC1
6     2.529    -0.375    -0.033
7     1.099    -0.102     0.015
6     0.175    -1.033    -0.044
16    -1.428    -0.393     0.029
6    -0.806     1.298    -0.134
6     0.634     1.276     0.116
C[C@H]1COCN1
6    -1.980    -0.153    -0.586
6    -0.915     0.007     0.488
6     0.153    -1.098     0.545
8     1.131    -0.652    -0.394
6     1.303     0.717    -0.147
7    -0.058     1.198     0.192
C[C@H]1COCC1
6     1.973     0.136    -0.593
6     0.931    -0.079     0.499
6    -0.095     1.060     0.546
8    -1.126     0.665    -0.367
6    -1.344    -0.706    -0.148
6     0.035    -1.296     0.184
C[C@H]1COC=N1
6     2.066     0.174    -0.457
6     0.850     0.103     0.481
6    -0.177     1.196     0.217
8    -1.378     0.495    -0.204
6    -1.035    -0.796    -0.171
7     0.113    -1.146     0.173
C[C@H]1CNN=C1
6     2.038    -0.107    -0.529
6     0.896    -0.017     0.482
6     0.027     1.244     0.303
7    -1.187     0.676    -0.299
7    -1.243    -0.687    -0.182
6    -0.127    -1.107     0.304
C[C@H]1CNCC1
6     1.764     0.013    -0.754
6     0.924     0.026     0.506
6    -0.093     1.198     0.456
7    -1.222     0.634    -0.304
6    -1.121    -0.814    -0.446
6    -0.049    -1.163     0.592
C[C@H]1CNC1=O
6    -1.469    -1.374     0.372
6    -0.786    -0.340    -0.504
6    -1.070     1.189    -0.125
7     0.354     1.258     0.312
6     0.659    -0.058    -0.065
8     1.693    -0.663    -0.031
C[C@H]1CCOO1
6     2.177     0.021     0.288
6     0.856    -0.061    -0.454
6     0.038    -1.318    -0.126
6    -1.325    -0.784     0.308
8    -1.353     0.577    -0.095
8     0.042     1.031     0.083
C[C@H]1CCCO1
6     1.927     0.076    -0.572
6     0.823     0.006     0.487
6    -0.094     1.242     0.466
6    -1.229     0.810    -0.470
6    -1.368    -0.654    -0.129
8    -0.044    -1.111     0.164
C[C@H]1CCCN1
6     2.053     0.008    -0.480
6     0.861     0.064     0.481
6    -0.073     1.249     0.112
6    -1.441     0.710    -0.083
6    -1.331    -0.726    -0.360
7    -0.059    -1.119     0.283
C[C@@]1(CN1)C#C
6     0.613    -1.709     0.087
6     0.295    -0.240    -0.060
6     1.220     0.658    -0.773
7     1.074     0.814     0.680
6    -1.131     0.056    -0.045
6    -2.249     0.285    -0.002
C[C@@H]1COCN1
6    -1.955     0.123    -0.600
6    -0.907    -0.026     0.486
6     0.099     1.113     0.528
8     1.120     0.675    -0.366
6     1.303    -0.719    -0.178
7    -0.028    -1.192     0.216
C[C@@H]1COCC1
6     2.294    -0.079    -0.148
6     0.868    -0.034     0.350
6    -0.056    -1.114    -0.190
8    -1.373    -0.609     0.109
6    -1.367     0.790    -0.163
6     0.091     1.248     0.005
C[C@@H]1COC=N1
6     1.924    -0.209    -0.586
6     0.872    -0.091     0.514
6    -0.204    -1.170     0.390
8    -1.297    -0.512    -0.300
6    -0.984     0.794    -0.214
7     0.103     1.164     0.254
C[C@@H]1COC1=O
6    -1.709     1.152     0.380
6    -0.865     0.233    -0.514
6    -0.837    -1.279    -0.109
8     0.585    -1.134     0.274
6     0.594     0.178    -0.093
8     1.530     0.921    -0.022
C[C@@H]1CNCN1
6     2.013    -0.031     0.448
6     0.838    -0.117    -0.529
6     0.148     1.225    -0.290
7    -1.185     0.768     0.337
6    -1.467    -0.588    -0.035
7    -0.129    -1.187     0.011
C[C@@H]1CNCC1
6    -2.067    -0.037     0.447
6    -0.877    -0.096    -0.511
6     0.126    -1.207     0.016
7     1.424    -0.555    -0.055
6     1.184     0.798     0.469
6    -0.027     1.190    -0.356
C[C@@H]1CCC[NH2+]1
6    -2.029    -0.033     0.465
6    -0.834    -0.116    -0.452
6     0.112    -1.250    -0.067
6     1.481    -0.673     0.005
6     1.236     0.757     0.469
7     0.029     1.128    -0.359
C[C@@H]1CCCO1
6     2.077    -0.077    -0.396
6     0.801    -0.156     0.445
6    -0.138    -1.299     0.009
6    -1.537    -0.675    -0.006
6    -1.253     0.784    -0.357
8     0.037     1.069     0.229
C[C@@H]1CCCN1
6     1.838     0.019     0.678
6     0.882    -0.078    -0.512
6    -0.034     1.162    -0.555
6    -1.134     0.857     0.456
6    -1.400    -0.623     0.240
7    -0.129    -1.146    -0.263
C[C@@H]1CCC=C1
6    -2.137     0.031     0.349
6    -0.826    -0.039    -0.442
6     0.057    -1.235    -0.038
6     1.498    -0.700     0.085
6     1.328     0.801     0.202
6     0.079     1.141    -0.156
C[C@@H]1CC1(Cl)Cl
6    -2.258    -0.999    -0.760
6    -0.884    -1.254    -0.159
6    -0.549    -1.018     1.278
6     0.027    -0.154     0.183
17     1.730    -0.342    -0.218
17    -0.490     1.503     0.034
CN1CNN=C1
6    -2.225    -0.085    -0.090
7    -0.785    -0.039     0.089
6    -0.054     1.221     0.040
7     1.307     0.686    -0.047
7     1.338    -0.696    -0.032
6     0.110    -1.078     0.039
CN1CN=CO1
6    -1.710     0.218     0.734
7    -0.869     0.170    -0.463
6     0.272     1.149    -0.468
7     1.331     0.526     0.348
6     1.063    -0.720     0.300
8    -0.123    -1.095    -0.324
CN1CCCO1
6    -2.068     0.043    -0.121
7    -0.713     0.151     0.394
6     0.072     1.212    -0.242
6     1.517     0.750     0.075
6     1.356    -0.780    -0.018
8    -0.034    -1.051    -0.114
CN1CCCC1
6    -2.133    -0.015     0.076
7    -0.729     0.003    -0.328
6     0.016    -1.138     0.208
6     1.473    -0.782    -0.059
6     1.485     0.761    -0.023
6     0.009     1.170     0.180
CC1SCCS1
6     1.131     1.941    -0.431
6     0.551     0.827     0.465
16    -1.237     0.654     0.029
6    -1.624    -1.043     0.153
6    -0.415    -1.441    -0.527
16     1.371    -0.760     0.098
CC1OCCO1
6     1.798     0.081     0.664
6     0.777     0.044    -0.460
8     0.001    -1.128    -0.406
6    -1.100    -0.794     0.458
6    -1.306     0.655     0.296
8    -0.129     1.139    -0.313
CC1CCCC1
6     1.698     0.034    -0.788
6     0.912    -0.016     0.513
6    -0.075    -1.223     0.493
6    -1.240    -0.740    -0.395
6    -1.209     0.787    -0.386
6    -0.087     1.158     0.562
CC1=NNCC1
6     2.227     0.097     0.045
6     0.742     0.053    -0.017
7     0.110    -1.053     0.004
7    -1.247    -0.752    -0.042
6    -1.525     0.699     0.105
6    -0.118     1.256    -0.087
CC1=CC[PH2+]C1
6     2.597    -0.279    -0.135
6     1.138    -0.006    -0.001
6     0.561     1.182    -0.071
6    -0.905     1.302     0.229
15    -1.391    -0.410    -0.148
6     0.197    -1.141     0.358
CC1=CCCO1
6     2.187     0.093     0.014
6     0.709     0.180     0.004
6    -0.132     1.208     0.051
6    -1.566     0.701    -0.095
6    -1.323    -0.797     0.125
8     0.092    -1.040    -0.074
CC1=CCCC1
6    -2.262    -0.002    -0.043
6    -0.765     0.062     0.009
6     0.040     1.134    -0.032
6     1.501     0.759     0.093
6     1.462    -0.761    -0.159
6     0.024    -1.192     0.132
CC1(C)CCC1
6     1.007    -1.412    -0.039
6     0.462     0.010     0.006
6     1.596     1.014     0.032
6    -0.685     0.178     1.086
6    -1.726    -0.054    -0.017
6    -0.655     0.264    -1.068
CC(C#N)C#N
6     0.016     1.876    -0.277
6     0.000     0.531     0.472
6     1.196    -0.259     0.081
7     2.143    -0.822    -0.158
6    -1.203    -0.239     0.112
7    -2.151    -0.815    -0.174
CC#CC#CN
6     3.423     0.090    -0.012
6     1.956    -0.005     0.019
6     0.756    -0.073     0.005
6    -0.623    -0.102    -0.015
6    -1.822    -0.020     0.003
7    -3.165     0.093     0.001
CC#CC#CC
6     3.349     0.062    -0.003
6     1.880    -0.029     0.003
6     0.690    -0.037     0.005
6    -0.692    -0.034     0.002
6    -1.880    -0.019    -0.012
6    -3.346     0.056     0.006
C=[N+]1CCCC1
6     2.064    -0.003    -0.118
7     0.786     0.018     0.046
6    -0.041    -1.193     0.251
6    -1.394    -0.759    -0.304
6    -1.483     0.700     0.145
6    -0.063     1.234    -0.028
C=C1SCCS1
6    -0.013     2.304    -0.141
6     0.006     0.927     0.005
16    -1.451    -0.001     0.117
6    -0.697    -1.563    -0.396
6     0.636    -1.652     0.180
16     1.476    -0.005     0.015
C=C1SC=CS1
6     0.435     2.250    -0.188
6     0.157     0.935    -0.033
16    -1.461     0.213     0.097
6    -0.922    -1.437    -0.154
6     0.400    -1.651    -0.148
16     1.435    -0.250     0.100
C=C1NCCS1
6     2.262    -0.167    -0.070
6     0.884    -0.258     0.019
7     0.155    -1.394     0.101
6    -1.294    -1.246    -0.097
6    -1.651     0.187    -0.001
16    -0.143     1.165     0.012
C=C1NCCO1
6    -2.138     0.066    -0.036
6    -0.747     0.036     0.031
7     0.037     1.107     0.030
6     1.468     0.766    -0.038
6     1.399    -0.737    -0.000
8    -0.019    -1.068     0.006
C=C1NCCN1
6    -2.178    -0.012    -0.024
6    -0.742    -0.010     0.025
7     0.008     1.098    -0.010
6     1.433     0.749     0.022
6     1.442    -0.749    -0.045
7     0.030    -1.078     0.030
C=C1NC=CN1
6    -2.158     0.010    -0.007
6    -0.779    -0.077     0.008
7     0.126    -1.114     0.002
6     1.433    -0.602    -0.004
6     1.354     0.728    -0.003
7     0.002     1.063     0.003
C=C1C[C@H]1C#N
6    -2.042    -1.061     0.085
6    -1.197    -0.077    -0.010
6    -0.804     1.260     0.389
6     0.035     0.444    -0.617
6     1.321    -0.044    -0.145
7     2.304    -0.448     0.256
C=C1COCC1
6    -2.230    -0.089     0.071
6    -0.892    -0.029    -0.026
6     0.094    -1.157     0.030
8     1.375    -0.563    -0.096
6     1.287     0.799     0.227
6    -0.091     1.227    -0.174
C=C1CNN=C1
6     2.229     0.086    -0.037
6     0.887    -0.005     0.006
6     0.020    -1.264     0.037
7    -1.340    -0.662    -0.023
7    -1.295     0.746    -0.029
6    -0.063     1.085     0.053
C=C1CNCC1
6    -2.165     0.022     0.107
6    -0.862     0.005    -0.038
6     0.048     1.223     0.029
7     1.392     0.630    -0.141
6     1.355    -0.758     0.314
6     0.001    -1.226    -0.248
C=C1CC[NH+]=C1
6     2.179     0.054    -0.017
6     0.841    -0.071     0.008
6    -0.066    -1.274     0.015
6    -1.475    -0.684    -0.014
7    -1.257     0.775    -0.006
6    -0.013     1.071     0.015
C=C1CCCN1
6    -2.154     0.059     0.043
6    -0.777     0.047    -0.046
6     0.122     1.193    -0.047
6     1.470     0.732     0.064
6     1.387    -0.800    -0.021
7    -0.042    -1.055     0.006
C=C1CCCC1
6     2.169    -0.014     0.114
6     0.830     0.001    -0.042
6    -0.048    -1.238     0.007
6    -1.493    -0.727    -0.128
6    -1.412     0.751     0.294
6    -0.046     1.227    -0.247
C=C1CCC=C1
6     2.174     0.013     0.086
6     0.827     0.005    -0.032
6    -0.079     1.225    -0.112
6    -1.522     0.698     0.108
6    -1.338    -0.789     0.006
6    -0.061    -1.151    -0.057
C=C1CCC1=C
6     1.692     1.084     0.194
6     0.723     0.215    -0.110
6     0.711    -1.299    -0.349
6    -0.711    -1.299     0.349
6    -0.723     0.215     0.110
6    -1.693     1.084    -0.194
C=C1CC(=O)N1
6    -2.428     0.067    -0.107
6    -1.124    -0.013     0.056
6    -0.131    -1.146     0.059
6     0.923    -0.037    -0.007
8     2.117     0.031    -0.063
7    -0.051     0.932     0.071
C=C1C=CC=[NH+]1
6     2.143     0.048    -0.011
6     0.783    -0.005     0.009
6    -0.076     1.148     0.007
6    -1.385     0.745    -0.005
6    -1.363    -0.667    -0.007
7    -0.088    -1.088     0.006
C=C1C=CC=N1
6     2.117     0.082    -0.037
6     0.734     0.063     0.035
6    -0.158     1.192     0.020
6    -1.412     0.696    -0.020
6    -1.280    -0.742    -0.021
7    -0.001    -1.107     0.019
C=C1C=CC=C1
6     2.128     0.001    -0.063
6     0.793     0.045     0.047
6    -0.048    -1.169     0.049
6    -1.346    -0.779    -0.038
6    -1.395     0.705    -0.039
6    -0.133     1.198     0.044
C1[CH-]CCCC1
6    -0.523    -1.373     0.218
6    -1.435    -0.221    -0.238
6    -0.925     1.118     0.253
6     0.505     1.349    -0.249
6     1.445     0.258     0.229
6     0.933    -1.132    -0.212
C1[CH-]C=CC=C1
6    -1.219     0.675    -0.002
6    -0.038     1.375     0.000
6     1.199     0.718     0.005
6     1.223    -0.659    -0.008
6     0.035    -1.386     0.006
6    -1.201    -0.723    -0.001
C1SCNC1=O
6    -0.054     1.126    -0.281
16     1.528     0.372     0.113
6     0.852    -1.300    -0.202
7    -0.581    -1.161     0.071
6    -1.121     0.088    -0.021
8    -2.312     0.336     0.090
C1SC=NC1=O
6    -0.021     1.192     0.021
16     1.566     0.307    -0.012
6     0.698    -1.229     0.036
7    -0.626    -1.193    -0.023
6    -1.090     0.100     0.010
8    -2.280     0.382    -0.006
C1SC=CC1=O
6     0.093    -1.137    -0.012
16    -1.533    -0.345     0.005
6    -0.792     1.249    -0.012
6     0.549     1.263     0.004
6     1.134    -0.045     0.005
8     2.334    -0.308     0.001
C1OCOC1=O
6    -0.222     1.240    -0.023
8    -1.483     0.563     0.069
6    -1.304    -0.823    -0.169
8     0.094    -1.082     0.107
6     0.761     0.074     0.015
8     1.964     0.150    -0.043
C1OCNC1=O
6     0.179    -1.163     0.049
8     1.465    -0.587    -0.046
6     1.369     0.824     0.030
7    -0.048     1.101    -0.004
6    -0.782    -0.031     0.010
8    -1.998    -0.099    -0.018
C1OC=NC1=O
6     0.216     1.215     0.000
8     1.496     0.515    -0.001
6     1.203    -0.781     0.003
7    -0.028    -1.149    -0.002
6    -0.767     0.039     0.000
8    -1.960     0.136     0.000
C1OC=CC1=O
6     0.157     1.136    -0.005
8     1.485     0.564    -0.000
6     1.329    -0.778     0.011
6     0.008    -1.205    -0.011
6    -0.773    -0.043    -0.002
8    -2.026     0.105     0.006
C1OC(=O)C=N1
6     1.354     0.804    -0.027
8    -0.079     1.086     0.018
6    -0.739    -0.091    -0.003
8    -1.929    -0.177    -0.005
6     0.319    -1.170    -0.004
7     1.493    -0.646     0.014
C1OC(=O)C=C1
6     1.436     0.734    -0.002
8     0.039     1.055     0.002
6    -0.686    -0.100     0.010
8    -1.884    -0.076    -0.007
6     0.244    -1.204     0.006
6     1.463    -0.734    -0.007
C1N[C@H]2C[C@@H]1C2
6    -1.128     0.814     0.004
7    -1.111    -0.673     0.023
6     0.316    -1.014     0.002
6     0.831    -0.027    -1.068
6     0.389     1.019    -0.005
6     0.888    -0.008     1.040
C1NN=CN=[NH+]1
6     0.019     1.355    -0.338
7     1.169     0.637     0.185
7     1.186    -0.709     0.031
6    -0.019    -1.260    -0.167
7    -1.211    -0.677     0.021
7    -1.145     0.669     0.196
C1NCOC1=O
6    -0.184    -1.284    -0.010
7    -1.504    -0.646    -0.024
6    -1.387     0.815     0.096
8     0.021     1.059    -0.075
6     0.729    -0.079    -0.010
8     1.927    -0.082     0.038
C1NCNC1=O
6    -0.133    -1.238     0.019
7    -1.460    -0.664     0.027
6    -1.483     0.784    -0.118
7    -0.052     1.093     0.106
6     0.763    -0.023     0.009
8     1.964    -0.018    -0.049
C1NCC=CN1
6    -0.238     1.308    -0.324
7    -1.280     0.479     0.277
6    -1.138    -0.915    -0.120
6     0.285    -1.403    -0.068
6     1.304    -0.527     0.069
7     1.097     0.839     0.102
C1NC=CC=N1
6     0.184    -1.276    -0.313
7    -1.107    -0.796     0.185
6    -1.280     0.555     0.026
6    -0.211     1.365    -0.167
6     1.090     0.816     0.073
7     1.293    -0.454     0.142
C1NC=CC1=O
6    -0.171     1.207    -0.041
7    -1.497     0.606     0.045
6    -1.398    -0.746    -0.018
6    -0.087    -1.201    -0.001
6     0.755    -0.041    -0.027
8     1.986     0.056     0.026
C1NC(=O)C=C1
6    -1.489    -0.767     0.058
7    -0.071    -1.089    -0.064
6     0.706     0.024    -0.030
8     1.927     0.045     0.052
6    -0.220     1.213    -0.050
6    -1.481     0.741     0.028
C1N=COC1=O
6    -0.266    -1.233    -0.019
7    -1.557    -0.534     0.016
6    -1.308     0.709    -0.002
8     0.035     1.077    -0.008
6     0.761    -0.116     0.003
8     1.938    -0.129     0.007
C1N=CNC1=O
6     0.249    -1.199    -0.048
7     1.568    -0.530     0.038
6     1.340     0.722     0.008
7    -0.009     1.100    -0.028
6    -0.774    -0.049    -0.010
8    -1.977    -0.104     0.029
C1C[C@@H]2[C@H](O1)C2
6    -1.493    -0.086    -0.046
6    -0.578    -1.330    -0.139
6     0.746    -0.795     0.382
6     0.610     0.705     0.451
8    -0.650     1.048    -0.105
6     1.581     0.110    -0.507
C1C[C@@H]2[C@H](C1)O2
6     1.440     0.004     0.432
6     0.734    -1.238    -0.147
6    -0.630    -0.729    -0.477
6    -0.637     0.727    -0.479
6     0.733     1.236    -0.149
8    -1.232    -0.000     0.616
C1C[C@@H]2[C@H](C1)C2
6     1.556     0.002     0.209
6     0.661    -1.262     0.001
6    -0.702    -0.747    -0.430
6    -0.707     0.758    -0.438
6     0.661     1.257     0.013
6    -1.469    -0.008     0.644
C1COCC[NH2+]1
6    -0.717    -1.237    -0.248
6     0.719    -1.149     0.262
8     1.370     0.024    -0.205
6     0.651     1.177     0.268
6    -0.758     1.205    -0.255
7    -1.474    -0.025     0.210
C1COC=CC1
6    -0.859    -1.176     0.305
6     0.530    -1.195    -0.367
8     1.344    -0.106     0.133
6     0.711     1.107     0.052
6    -0.594     1.266    -0.085
6    -1.578     0.139    -0.083
C1CN[C@@H]1C#N
6    -0.960     1.138    -0.221
6    -1.572     0.097     0.780
7    -1.073    -0.990    -0.101
6    -0.110    -0.063    -0.739
6     1.246    -0.038    -0.129
7     2.269     0.018     0.366
C1CNOC1=O
6     0.152    -1.280     0.136
6     1.533    -0.737    -0.164
7     1.395     0.697     0.070
8    -0.006     1.034    -0.003
6    -0.741    -0.113     0.018
8    -1.924    -0.045    -0.051
C1CNNC1=O
6    -0.101     1.269     0.169
6    -1.486     0.748    -0.211
7    -1.466    -0.708     0.100
7    -0.074    -1.014    -0.020
6     0.750     0.035     0.024
8     1.977    -0.032    -0.056
C1CNN=CC1
6     1.355     0.507     0.324
6     0.266     1.449    -0.192
7    -1.042     0.814    -0.026
7    -1.199    -0.527     0.101
6    -0.226    -1.363     0.007
6     1.218    -0.926    -0.227
C1CNCC[NH2+]1
6     0.774    -1.176     0.255
6    -0.638    -1.247    -0.252
7    -1.411    -0.074     0.212
6    -0.794     1.172    -0.241
6     0.642     1.253     0.243
7     1.424     0.072    -0.215
C1CNCCS1
6    -0.289     1.348    -0.359
6     1.083     1.232     0.268
7     1.781    -0.003    -0.146
6     1.086    -1.227     0.273
6    -0.277    -1.330    -0.368
16    -1.378    -0.007     0.133
C1CNCCO1
6     0.710     1.159    -0.255
6    -0.717     1.226     0.241
7    -1.448     0.027    -0.208
6    -0.769    -1.202     0.250
6     0.657    -1.178    -0.267
8     1.357    -0.027     0.206
C1CNC=CC1
6     0.796     1.193    -0.302
6    -0.607     1.241     0.315
7    -1.402     0.067    -0.109
6    -0.699    -1.168    -0.065
6     0.617    -1.262     0.071
6     1.527    -0.082     0.108
C1CC[PH2+]P=[PH2]1
6    -1.171    -1.575     0.348
6     0.164    -2.112    -0.188
6     1.387    -1.384     0.392
15     1.553     0.312    -0.231
15    -0.107     1.557     0.232
15    -1.593     0.097    -0.215
C1CC[NH+]=CS1
6    -0.322    -1.442    -0.174
6     1.075    -1.263     0.381
6     1.779    -0.107    -0.295
7     1.110     1.168    -0.002
6    -0.189     1.320     0.156
16    -1.363     0.049    -0.025
C1CC[NH+]=CN1
6     1.355    -0.472     0.205
6     0.304    -1.400    -0.304
6    -1.059    -0.978     0.202
7    -1.258     0.431    -0.003
6    -0.283     1.303    -0.097
7     0.986     0.896    -0.003
C1CCSCS1
6     1.231    -1.198     0.301
6    -0.039    -1.818    -0.241
6    -1.293    -1.181     0.285
16    -1.475     0.570    -0.176
6     0.027     1.284     0.604
16     1.502     0.521    -0.180
C1CCOCO1
6     1.293    -0.613    -0.226
6     0.134    -1.478     0.208
6    -1.152    -0.825    -0.228
8    -1.194     0.539     0.205
6    -0.125     1.225    -0.296
8     1.082     0.730     0.202
C1CCOCN1
6    -1.399    -0.505    -0.205
6    -0.290    -1.443     0.233
6     1.048    -0.920    -0.267
8     1.274     0.410     0.202
6     0.212     1.284    -0.243
7    -1.088     0.889     0.182
C1CCNOC1
6     0.806    -1.287     0.137
6     1.529     0.032    -0.135
6     0.703     1.270     0.262
7    -0.612     1.071    -0.362
8    -1.249    -0.031     0.310
6    -0.661    -1.223    -0.256
C1CCNNC1
6     1.417    -0.495     0.204
6     1.172     0.953    -0.196
6    -0.235     1.407     0.218
7    -1.272     0.452    -0.227
7    -0.982    -0.849     0.243
6     0.275    -1.402    -0.244
C1CCNCN1
6    -1.252    -0.698     0.241
6    -0.028    -1.457    -0.215
6     1.233    -0.744     0.223
7     1.198     0.653    -0.220
6     0.021     1.341     0.281
7    -1.175     0.684    -0.234
C1CCN=CS1
6    -0.383    -1.403     0.235
6     1.043    -1.329    -0.259
6     1.892    -0.131     0.074
7     1.151     1.134     0.085
6    -0.142     1.376    -0.082
16    -1.406     0.062    -0.025
C1CCN=CO1
6     1.213    -0.741     0.221
6    -0.004    -1.439    -0.319
6    -1.254    -0.755     0.214
7    -1.197     0.688    -0.004
6    -0.086     1.247    -0.098
8     1.146     0.664    -0.010
C1CCN=CN1
6     1.467    -0.088     0.212
6     0.681    -1.227    -0.331
6    -0.719    -1.239     0.226
7    -1.362     0.057    -0.013
6    -0.645     1.162    -0.089
7     0.689     1.137    -0.002
C1CCC[NH2+]C1
6     0.655     1.303    -0.211
6     1.500     0.113     0.225
6     0.856    -1.174    -0.263
6    -0.555    -1.286     0.274
7    -1.429    -0.123    -0.211
6    -0.789     1.187     0.221
C1CCCSC1
6     1.133     1.273     0.294
6     1.856    -0.015    -0.200
6     1.115    -1.283     0.289
6    -0.267    -1.355    -0.371
16    -1.343    -0.001     0.133
6    -0.252     1.381    -0.368
C1CCCO[BH2-]1
6    -0.974    -1.127    -0.363
6    -1.446     0.101     0.457
6    -0.720     1.315    -0.173
6     0.834     1.119    -0.169
8     1.331    -0.108     0.180
5     0.592    -1.404     0.009
C1CCCOC1
6     0.781    -1.266    -0.219
6     1.520    -0.000     0.208
6     0.775     1.256    -0.223
6    -0.652     1.201     0.258
8    -1.313     0.008    -0.210
6    -0.676    -1.200     0.254
C1CCCNC1
6    -0.720     1.261     0.224
6    -1.505     0.022    -0.201
6    -0.761    -1.244     0.220
6     0.679    -1.203    -0.264
7     1.369    -0.020     0.247
6     0.710     1.188    -0.266
C1CCCCC1
6    -1.431     0.324    -0.231
6    -0.987    -1.059     0.238
6     0.423    -1.374    -0.240
6     1.422    -0.327     0.236
6     0.993     1.054    -0.234
6    -0.421     1.382     0.231
C1CCC=NC1
6    -0.882    -1.123     0.364
6    -1.473     0.114    -0.335
6    -0.652     1.328     0.103
6     0.839     1.064     0.096
7     1.383    -0.085    -0.061
6     0.555    -1.285    -0.157
C1CCC=CC1
6    -0.311     1.373     0.316
6    -1.356     0.476    -0.300
6    -1.124    -0.972     0.105
6     0.327    -1.355     0.057
6     1.343    -0.510    -0.043
6     1.122     0.988    -0.135
C1CC=CC=C1
6     0.657    -1.326    -0.177
6    -0.885    -1.216     0.172
6    -1.404     0.183    -0.051
6    -0.630     1.272    -0.080
6     0.812     1.131     0.079
6     1.449    -0.044     0.056
C1CC=CC1=O
6     0.150     1.223    -0.151
6     1.580     0.722     0.135
6     1.438    -0.778     0.024
6     0.150    -1.188    -0.089
6    -0.744     0.012    -0.045
8    -1.932     0.007     0.095
C1C=NNC1=O
6    -0.104     1.306     0.002
6    -1.495     0.656     0.008
7    -1.441    -0.635    -0.013
7    -0.103    -1.029     0.015
6     0.764     0.027    -0.013
8     1.978    -0.036     0.001
C1C=COC=C1
6    -1.556    -0.062    -0.119
6    -0.764     1.194     0.061
6     0.558     1.216     0.047
8     1.311     0.052    -0.072
6     0.677    -1.162     0.023
6    -0.663    -1.256     0.083
C1C=CNC=C1
6     1.517     0.152    -0.183
6     0.557     1.281     0.113
6    -0.762     1.137     0.056
7    -1.370    -0.131    -0.132
6    -0.522    -1.251     0.067
6     0.807    -1.164     0.101
C1=[CH2-]C=CC=C1
6     0.215    -1.372    -0.005
6     1.328    -0.500     0.002
6     1.068     0.891     0.003
6    -0.208     1.379    -0.005
6    -1.333     0.503     0.002
6    -1.070    -0.901     0.003
C1=[BH-][NH+]=CC=C1
6     1.210    -0.808     0.001
5    -0.130    -1.454    -0.002
7    -1.234    -0.549     0.000
6    -1.093     0.823     0.002
6     0.141     1.377    -0.002
6     1.297     0.557     0.001
C1=[BH-]C=CC=C1
6     1.283    -0.712     0.006
5    -0.002    -1.463    -0.000
6    -1.285    -0.709    -0.006
6    -1.216     0.685     0.006
6     0.002     1.370     0.000
6     1.217     0.683    -0.006
C1=C[P@@]23=[P@@]1(N2)N3
6    -0.691    -1.539     0.015
6     0.690    -1.539    -0.015
15     1.297     0.268    -0.010
15    -1.297     0.269     0.010
7     0.036     0.726     1.088
7    -0.035     0.726    -1.088
C1=C[CH-]C=C[CH-]1
6    -0.596     1.090     0.132
6     0.799     1.008     0.147
6     1.385    -0.098    -0.281
6     0.606    -1.095     0.133
6    -0.788    -1.018     0.141
6    -1.406     0.113    -0.272
C1=C[C@@H]2[C@H](O1)C2
6     1.332     0.193    -0.254
6     0.560     1.250    -0.014
6    -0.761     0.770     0.415
6    -0.586    -0.720     0.448
8     0.729    -1.022     0.007
6    -1.516    -0.132    -0.605
C1=CCC=CC1
6    -0.798     1.148    -0.011
6     0.518     1.302    -0.002
6     1.473     0.172     0.012
6     0.800    -1.150    -0.008
6    -0.502    -1.303    -0.006
6    -1.492    -0.170     0.015
C1=CC=C[NH+]=[BH-]1
6     1.103     0.965     0.000
6     1.374    -0.370     0.001
6     0.344    -1.337    -0.000
6    -0.956    -0.953    -0.002
7    -1.331     0.364     0.002
5    -0.348     1.411    -0.002
C1=CC=C[CH+]C1
6    -0.285     1.343    -0.002
6    -1.315     0.430     0.004
6    -1.037    -0.918    -0.001
6     0.279    -1.338    -0.003
6     1.328    -0.432     0.005
6     1.030     0.915    -0.003
C/C(=C\C#N)/O
6    -0.858     1.488    -0.001
6    -0.914     0.010     0.009
6     0.173    -0.827     0.002
6     1.485    -0.237     0.000
7     2.561     0.154    -0.003
8    -2.156    -0.461    -0.006
Brc1cscn1
35    -1.688     0.063     0.004
6     0.188    -0.016    -0.018
6     1.036     1.075    -0.026
16     2.653     0.442     0.011
6     2.059    -1.186     0.002
7     0.740    -1.264    -0.011
Brc1cscc1
35    -1.694     0.050     0.005
6     0.197    -0.077    -0.027
6     1.001     1.016    -0.031
16     2.637     0.469     0.012
6     2.199    -1.195     0.010
6     0.835    -1.328    -0.019
Brc1cocc1
35     1.376    -0.004    -0.004
6    -0.473     0.013     0.021
6    -1.301    -1.088     0.023
8    -2.607    -0.612    -0.017
6    -2.595     0.762    -0.014
6    -1.311     1.157     0.018
Brc1cncs1
35    -1.554     0.036     0.000
6     0.303     0.209    -0.011
6     1.018     1.355     0.008
7     2.376     1.192    -0.005
6     2.692    -0.091     0.004
16     1.330    -1.163     0.001
Brc1cccs1
35     1.527     0.018     0.004
6    -0.333     0.271    -0.025
6    -1.003     1.425    -0.025
6    -2.399     1.236     0.018
6    -2.764    -0.089     0.023
16    -1.371    -1.109    -0.008
Brc1ccco1
35     1.313    -0.008    -0.002
6    -0.538    -0.141     0.018
6    -1.364    -1.190     0.008
6    -2.667    -0.654    -0.014
6    -2.550     0.672    -0.003
8    -1.211     1.027     0.004
Brc1ccc[nH]1
35     1.315     0.001    -0.002
6    -0.550     0.086     0.010
6    -1.363     1.177     0.009
6    -2.704     0.671    -0.010
6    -2.615    -0.709    -0.006
7    -1.303    -1.056     0.007
Brc1cc[nH]n1
35     1.330    -0.005    -0.000
6    -0.542    -0.092     0.006
6    -1.348    -1.176    -0.003
6    -2.618    -0.701     0.003
7    -2.500     0.655    -0.005
7    -1.220     1.064     0.002
Brc1c[nH]nc1
35     1.383    -0.005     0.003
6    -0.498    -0.006    -0.033
6    -1.294     1.124    -0.008
7    -2.556     0.693     0.010
7    -2.628    -0.668     0.012
6    -1.363    -1.112    -0.009
Brc1c[nH]cc1
35    -1.333     0.000    -0.006
6     0.540     0.017     0.033
6     1.307     1.163     0.032
7     2.644     0.643    -0.026
6     2.611    -0.735    -0.029
6     1.326    -1.198     0.033
Br[B-]1=[NH+]CC=[NH+]1
35    -1.365     0.003    -0.006
5     0.516    -0.028     0.035
7     1.362    -1.147     0.023
6     2.719    -0.733    -0.019
6     2.678     0.736    -0.042
7     1.401     1.151     0.036
s1cnnc1
16     1.178     0.002     0.003
6    -0.076     1.184    -0.009
7    -1.288     0.685     0.005
7    -1.281    -0.687     0.001
6    -0.073    -1.187    -0.006
p1[nH]cc[nH+]1
15    -1.119     0.002    -0.025
7     0.069     1.178     0.053
6     1.368     0.665    -0.029
6     1.363    -0.670    -0.030
7     0.062    -1.179     0.053
o1cnnc1
8    -1.157    -0.009     0.004
6    -0.299    -1.062    -0.008
7     0.929    -0.699     0.005
7     0.920     0.710    -0.002
6    -0.317     1.062    -0.002
n1ncp[nH]1
7     1.305     0.624    -0.001
7     1.281    -0.683    -0.004
6     0.028    -1.211     0.007
15    -1.204    -0.012    -0.002
7     0.052     1.123     0.004
n1ncn[nH]1
7    -0.912    -0.660    -0.000
7    -0.954     0.655     0.002
6     0.340     1.084    -0.003
7     1.201     0.063     0.002
7     0.374    -0.988    -0.001
n1cns[s+]1
7     1.167    -0.892    -0.005
6     0.020    -1.579    -0.001
7    -1.151    -0.902     0.007
16    -1.013     0.676    -0.003
16     0.999     0.699     0.003
n1cn[se][se+]1
7    -1.215     1.384     0.003
6    -0.019     2.008     0.004
7     1.180     1.373    -0.008
34     1.176    -0.389     0.001
34    -1.167    -0.406    -0.001
n1cn[nH][nH+]1
7     1.119     0.376     0.001
6    -0.000     1.124    -0.006
7    -1.118     0.376     0.007
7    -0.667    -0.858    -0.006
7     0.666    -0.858     0.003
n1[nH]cc[nH+]1
7     1.098     0.137     0.000
7     0.432    -0.993    -0.002
6    -0.900    -0.789     0.003
6    -1.073     0.546    -0.002
7     0.161     1.065     0.001
c1scc[s+]1
6     0.011    -1.100    -0.030
16     1.318    -0.244     0.009
6     0.726     1.130    -0.004
6    -0.605     1.180    -0.014
16    -1.367    -0.209     0.010
c1scc[nH+]1
6     0.132    -1.217    -0.004
16    -1.131    -0.030     0.002
6     0.036     1.245    -0.007
6     1.288     0.786     0.005
7     1.341    -0.631     0.000
c1pcn[nH]1
6    -0.015    -1.181     0.002
15     1.219     0.025    -0.001
6    -0.106     1.169     0.001
7    -1.322     0.658     0.001
7    -1.270    -0.704    -0.002
c1ns[s+][s+]1
6    -0.356     1.546    -0.028
7     0.909     1.346    -0.004
16     1.508    -0.148     0.011
16    -0.233    -1.280    -0.013
16    -1.539     0.262     0.014
c1nnn[nH]1
6    -0.257     1.119    -0.003
7    -1.158     0.154     0.001
7    -0.441    -0.992     0.001
7     0.836    -0.729    -0.003
7     0.982     0.608     0.003
c1ncs[s+]1
6     0.981     1.125    -0.020
7     1.687     0.003    -0.000
6     0.985    -1.121     0.020
16    -0.735    -1.003    -0.008
16    -0.739     1.001     0.008
c1ncns1
6     0.312    -1.198     0.010
7     1.425    -0.502    -0.007
6     1.110     0.829     0.001
7    -0.148     1.209     0.004
16    -1.090    -0.170    -0.003
c1ncno1
6     0.523    -0.983     0.004
7     1.219     0.111    -0.002
6     0.262     1.092    -0.001
7    -0.970     0.650     0.003
8    -0.808    -0.748    -0.003
c1ncn[nH]1
6     0.695    -0.909     0.004
7     1.141     0.344    -0.003
6     0.013     1.086     0.002
7    -1.103     0.397     0.000
7    -0.645    -0.893    -0.002
c1nccs1
6     0.183    -1.168    -0.005
7     1.358    -0.608     0.006
6     1.285     0.775    -0.005
6     0.002     1.257     0.002
16    -1.144    -0.058     0.000
c1ncco1
6    -0.050     1.058     0.004
7    -1.134     0.369    -0.001
6    -0.701    -0.965    -0.002
6     0.635    -0.967     0.004
8     1.080     0.333    -0.004
c1ncc[se]1
6     0.718     1.194    -0.002
7     1.857     0.590     0.002
6     1.719    -0.784    -0.002
6     0.481    -1.305     0.001
34    -0.773     0.031     0.000
c1ncc[nH]1
6    -0.326     1.056     0.005
7    -1.173     0.060    -0.002
6    -0.385    -1.095    -0.002
6     0.935    -0.756     0.005
7     0.982     0.622    -0.005
c1nc[nH][nH+]1
6    -0.468     1.031    -0.005
7    -1.179    -0.106     0.002
6    -0.279    -1.067     0.000
7     0.975    -0.622    -0.003
7     0.844     0.758     0.004
c1nc[n-]n1
6     0.334     1.014    -0.002
7     1.244     0.023     0.001
6     0.385    -0.997    -0.001
7    -0.912    -0.696     0.000
7    -0.949     0.659     0.001
c1cnsn1
6     1.279     0.715    -0.001
6     1.275    -0.726     0.005
7     0.045    -1.237    -0.006
16    -1.003     0.004     0.002
7     0.062     1.237    -0.003
c1cnon1
6    -0.749     0.958     0.003
6     0.682     1.006    -0.004
7     1.148    -0.215     0.004
8     0.044    -1.036    -0.002
7    -1.142    -0.286    -0.000
c1cnns1
6    -0.052    -1.275    -0.003
6     1.235    -0.818     0.005
7     1.325     0.548    -0.004
7     0.166     1.149     0.002
16    -1.094     0.043     0.000
c1cnn[se]1
6    -0.469    -1.358    -0.001
6    -1.727    -0.816     0.001
7    -1.773     0.573    -0.001
7    -0.673     1.200    -0.000
34     0.768     0.016     0.000
c1cnn[nH]1
6     1.041    -0.616    -0.010
6    -0.201    -1.170     0.007
7    -1.111    -0.173    -0.001
7    -0.462     0.987    -0.004
7     0.853     0.717     0.008
c1cn[se][nH+]1
6     1.855     0.607    -0.001
6     1.686    -0.800    -0.010
7     0.485    -1.277     0.011
34    -0.757     0.031    -0.001
7     0.746     1.266     0.006
c1cn[nH]n1
6    -0.743     0.935    -0.001
6     0.649     0.975    -0.003
7     1.142    -0.260     0.005
7     0.046    -1.019    -0.006
7    -1.107    -0.359     0.004
c1ccns1
6    -0.148    -1.282     0.002
6    -1.374    -0.675    -0.003
6    -1.254     0.733     0.003
7    -0.012     1.198    -0.001
16     1.045    -0.065    -0.000
c1ccno1
6    -0.692     0.945    -0.005
6    -1.239    -0.299     0.003
6    -0.133    -1.164     0.000
7     1.014    -0.520    -0.002
8     0.662     0.844     0.004
c1ccn[nH]1
6     1.027    -0.613    -0.001
6     0.991     0.734    -0.001
6    -0.377     1.086     0.002
7    -1.142     0.007    -0.002
7    -0.265    -1.041     0.001
c1cccs1
6     0.098     1.232    -0.004
6     1.367     0.701     0.001
6     1.367    -0.698     0.003
6     0.112    -1.223    -0.005
16    -1.102    -0.004     0.002
c1ccco1
6    -0.209     1.087    -0.005
6     1.060     0.655     0.002
6     0.971    -0.759     0.001
6    -0.348    -1.076    -0.004
8    -1.106     0.070     0.004
c1ccc[se]1
6    -0.603     1.298     0.003
6    -1.831     0.724     0.002
6    -1.834    -0.721    -0.009
6    -0.606    -1.299     0.009
34     0.742    -0.000    -0.001
c1ccc[pH]1
6    -0.105     1.236     0.074
6    -1.324     0.730    -0.045
6    -1.371    -0.702    -0.022
6    -0.118    -1.252     0.059
15     1.132    -0.005    -0.026
c1ccc[nH]1
6    -0.330     1.123     0.004
6     0.992     0.693    -0.002
6     0.981    -0.714    -0.001
6    -0.348    -1.101     0.003
7    -1.110    -0.000    -0.004
c1cc[nH][nH+]1
6    -0.450     1.084     0.000
6    -1.235    -0.062     0.000
6    -0.345    -1.118    -0.001
7     0.906    -0.634     0.001
7     0.835     0.715    -0.000
c1c[n-]cn1
6     0.586    -1.037     0.005
6    -0.876    -0.817    -0.005
7    -1.105     0.470     0.003
6     0.193     1.060     0.000
7     1.187     0.211    -0.003
c1[nH]nn[nH+]1
6    -0.249    -1.152    -0.000
7    -1.138    -0.159     0.000
7    -0.438     1.013    -0.000
7     0.818     0.742    -0.000
7     0.971    -0.607     0.000
c1[nH]nc[nH+]1
6     0.770     0.853     0.005
7    -0.549     0.945    -0.006
7    -1.119    -0.299     0.006
6    -0.087    -1.107    -0.004
7     1.082    -0.428    -0.000
c1[nH]cn[nH+]1
6    -0.905     0.753    -0.002
7    -1.008    -0.584     0.003
6     0.267    -1.087    -0.003
7     1.153    -0.139     0.001
7     0.401     1.009     0.000
c1[nH]cc[nH+]1
6     0.059    -1.115     0.002
7    -1.058    -0.398    -0.002
6    -0.718     0.930     0.003
6     0.619     0.990    -0.002
7     1.093    -0.292     0.000
[se]1cnnc1
34    -0.813    -0.001     0.001
6     0.589     1.222    -0.005
7     1.781     0.681     0.001
7     1.780    -0.675     0.005
6     0.606    -1.220    -0.007
[nH]1cnnc1
7    -1.189    -0.010    -0.000
6    -0.363     1.082    -0.001
7     0.889     0.700     0.001
7     0.904    -0.683    -0.001
6    -0.342    -1.090     0.001
[nH+]1cc[nH+][pH]1
7    -0.087     1.195    -0.058
6    -1.393     0.659     0.036
6    -1.383    -0.668     0.030
7    -0.088    -1.183    -0.056
15     1.155    -0.002     0.026
[n-]1nncn1
7    -0.684     0.855     0.002
7     0.627     0.895    -0.001
7     1.121    -0.357     0.000
6     0.033    -1.138     0.001
7    -1.093    -0.417    -0.002
[n-]1cnnn1
7     1.121     0.351     0.001
6     0.043     1.124     0.004
7    -1.089     0.431    -0.007
7    -0.687    -0.854     0.008
7     0.619    -0.892    -0.006
[n-]1ccnn1
7     0.607    -0.930     0.002
6     1.189     0.306    -0.002
6     0.138     1.187     0.000
7    -1.023     0.466     0.001
7    -0.722    -0.815    -0.002
[n-]1cccn1
7    -0.887     0.683    -0.001
6     0.403     1.079     0.000
6     1.268     0.000     0.001
6     0.399    -1.084    -0.002
7    -0.888    -0.679     0.002
[n-]1cccc1
7     1.154     0.055     0.007
6     0.266     1.131    -0.002
6    -1.072     0.607    -0.005
6    -0.963    -0.749     0.010
6     0.423    -1.053    -0.012
[cH-]1cccc1
6     0.333     1.142     0.008
6    -1.026     0.682    -0.005
6    -0.963    -0.764     0.000
6     0.429    -1.109     0.005
6     1.227     0.049    -0.008
[cH-]1ccc[nH+]1
6     0.323    -1.134    -0.009
6    -1.013    -0.671     0.004
6    -0.990     0.704     0.002
6     0.354     1.110    -0.007
7     1.137    -0.007     0.009
[c-]1cccs1
6    -0.278    -1.093    -0.009
6    -1.517    -0.559    -0.041
6    -1.177     0.762     0.084
6     0.103     1.244    -0.073
16     1.075    -0.133     0.015
[c-]1[nH]cn[nH+]1
6     1.123     0.490     0.001
7     0.797    -0.829    -0.003
6    -0.578    -0.986     0.003
7    -1.175     0.172    -0.002
7    -0.090     1.082     0.000
[c-]1[nH]cc[nH+]1
6    -1.145    -0.336    -0.001
7    -0.020    -1.103     0.003
6     1.147    -0.367    -0.005
6     0.757     0.912     0.004
7    -0.631     0.923    -0.002
[SiH3]C#CC=C
14     2.282     0.147     0.017
6     0.482    -0.205    -0.057
6    -0.721    -0.331    -0.021
6    -2.148    -0.443     0.045
6    -2.950     0.635    -0.007
[SiH2]1NC=CN1
14     1.161     0.010    -0.017
7    -0.020    -1.261     0.031
6    -1.309    -0.673    -0.015
6    -1.319     0.650    -0.022
7    -0.055     1.260     0.035
[SiH2]1C=CC=C1
14    -1.206     0.001    -0.002
6     0.097    -1.351     0.003
6     1.314    -0.753    -0.001
6     1.312     0.756    -0.003
6     0.096     1.346     0.004
[SiH2-]1(F)NC=[NH+]1
14     0.421    -0.486     0.059
9     1.932     0.183    -0.064
7    -0.485     1.083     0.059
6    -1.706     0.511    -0.056
7    -1.517    -0.794    -0.043
[SiH2-]1(Cl)NC=[NH+]1
14     0.119     0.509    -0.046
17    -2.004    -0.080     0.030
7     2.036     0.747     0.004
6     2.163    -0.550     0.137
7     0.942    -1.093    -0.105
[PH2+]1PP[PH2+]C1
15     1.418    -0.921     0.296
15     1.140     1.161    -0.295
15    -1.009     1.308     0.224
15    -1.542    -0.835    -0.091
6    -0.020    -1.839    -0.345
[PH2+]1CC[PH2+]P1
15     1.468     0.522    -0.419
6     0.486     1.435     0.826
6    -0.960     1.562     0.328
15    -1.610    -0.048    -0.305
15     0.326    -1.636     0.277
[O-]/C=C\C#N
8    -1.361     0.855     0.008
6    -1.368    -0.394    -0.019
6    -0.089    -1.115     0.013
6     1.030    -0.221     0.001
7     1.922     0.508    -0.005
[O-]/C=C/C#N
8    -2.203     0.143    -0.147
6    -1.126     0.274     0.241
6    -0.036    -0.697     0.028
6     1.344    -0.150    -0.012
7     2.360     0.328    -0.052
[N-]=C=CC#N
7     2.198    -0.477    -0.004
6     1.210     0.125     0.008
6    -0.003     0.866    -0.003
6    -1.206     0.117    -0.002
7    -2.199    -0.474     0.001
[CH-]=C=C=C=[CH-]
6     2.536    -0.323     0.058
6     1.261     0.513    -0.026
6     0.010    -0.359    -0.089
6    -1.283     0.485     0.022
6    -2.524    -0.316     0.034
[C-]1=[NH+]CCN1
6    -1.202     0.029    -0.003
7    -0.410    -1.056     0.078
6     1.028    -0.772    -0.127
6     1.067     0.721     0.125
7    -0.356     1.074    -0.074
[C-3]C(=[NH+][O-])[C-3]
6     0.114     1.558    -0.020
6     0.684    -0.139     0.178
7    -0.476    -0.648    -0.005
8    -1.688    -0.180    -0.037
6     2.006    -0.422    -0.102
[C-2]=C=C=C=[CH-]
6     2.447    -0.277    -0.005
6     1.372     0.436    -0.068
6     0.030    -0.331     0.076
6    -1.309     0.428     0.077
6    -2.540    -0.256    -0.080
[BH3-]P(=C)(C)C
5    -1.357     1.229    -0.650
15     0.053     0.067    -0.030
6     1.672     0.707     0.059
6    -0.019    -1.491    -0.987
6    -0.570    -0.496     1.591
[BH2-]1OCC[NH2+]1
5    -0.341    -1.264     0.105
8    -1.171    -0.073    -0.177
6    -0.465     1.079     0.274
6     0.962     0.858    -0.187
7     1.174    -0.602     0.047
[BH2-]1CC[PH2]=[NH+]1
5    -1.503    -0.821     0.077
6    -1.379     0.752    -0.318
6    -0.110     1.276     0.377
15     1.087     0.039    -0.106
7     0.032    -1.192     0.126
[BH2-]1CCC[PH2+]1
5    -0.301     1.477    -0.411
6    -1.429     0.636     0.381
6    -1.401    -0.824    -0.111
6     0.071    -1.353    -0.143
15     1.175     0.082     0.095
[BH2-]1C=CC=C1
5    -0.017    -1.360    -0.031
6     1.239    -0.332     0.022
6     0.756     0.926    -0.007
6    -0.735     0.937    -0.016
6    -1.244    -0.307     0.028
[BH-]1=[NH+]CCN1
5    -0.002    -1.243    -0.000
7    -1.153    -0.403     0.042
6    -0.744     1.032    -0.076
6     0.747     1.030     0.076
7     1.152    -0.406    -0.042
[BH-]1=[NH+]C=CN1
5     0.007    -1.224    -0.014
7     1.151    -0.345     0.009
6     0.660     0.964    -0.004
6    -0.674     0.958    -0.005
7    -1.145    -0.359     0.009
[BH-]1=[NH+]C=CC1
5    -0.080    -1.321     0.071
7    -1.175    -0.296    -0.051
6    -0.618     1.000     0.022
6     0.719     0.963     0.024
6     1.342    -0.429    -0.051
[2H]OC([2H])[2H]
1    -0.923    -0.724    -0.179
8    -0.705     0.109     0.001
6     0.720     0.004     0.140
1     1.053    -0.959    -0.226
1     1.178     0.795    -0.441
[2H]N(C=O)[2H]
1     1.793    -0.415     0.026
7     1.063     0.131    -0.000
6    -0.129    -0.456    -0.007
8    -1.191     0.163     0.004
1     1.049     0.925    -0.014
P1NC=CN1
15    -1.114     0.008     0.067
7     0.052    -1.200    -0.139
6     1.349    -0.673     0.072
6     1.359     0.644     0.087
7     0.090     1.207    -0.145
OC1CNC1
8    -1.604    -0.004    -0.361
6    -0.525     0.027     0.554
6     0.526    -1.054     0.248
7     1.351    -0.020    -0.466
6     0.560     1.056     0.221
OC1CCC1
8     1.501     0.017     0.385
6     0.492    -0.072    -0.597
6    -0.540     1.067    -0.271
6    -1.346     0.053     0.550
6    -0.606    -1.072    -0.194
O=[SH2]=NC#N
8     1.489    -0.958     0.200
16     0.996     0.325    -0.213
7    -0.369     0.828     0.355
6    -1.431     0.067     0.063
7    -2.384    -0.535    -0.149
O=P1NPN1
8     2.133     0.014    -0.402
15     0.853    -0.007     0.317
7    -0.310    -1.122    -0.014
15    -1.671     0.004    -0.102
7    -0.319     1.112    -0.003
O=C1CCC1
8    -1.686    -0.006     0.047
6    -0.489     0.006    -0.039
6     0.540     1.091    -0.058
6     1.643     0.002     0.091
6     0.551    -1.091    -0.058
O1CCO[BH2-]1
8    -1.174     0.304    -0.091
6    -0.699    -1.005     0.203
6     0.752    -0.973    -0.209
8     1.163     0.356     0.102
5    -0.043     1.221    -0.010
O1CCOB1
8    -1.145    -0.366    -0.062
6    -0.754     1.016     0.099
6     0.779     1.008    -0.084
8     1.139    -0.393     0.030
5    -0.017    -1.126     0.030
O1CCC=N1
8     0.620    -0.918     0.024
6    -0.830    -0.971    -0.042
6    -1.274     0.492     0.038
6     0.039     1.202    -0.023
7     1.062     0.429    -0.005
O1CC=CC1
8    -1.142    -0.042     0.045
6    -0.358     1.182    -0.050
6     1.051     0.690     0.023
6     1.111    -0.632     0.013
6    -0.284    -1.184    -0.046
O/N=C\C#N
8    -1.228    -0.942    -0.000
7    -1.335     0.431     0.001
6    -0.178     0.996     0.004
6     1.039     0.211    -0.010
7     2.000    -0.391     0.005
O/C=C/C#N
8     2.316    -0.056    -0.006
6     1.042    -0.368     0.009
6     0.008     0.615     0.000
6    -1.326     0.125     0.007
7    -2.409    -0.255    -0.007
NC=[N+](C)C
7    -1.814    -0.010     0.158
6    -0.711    -0.650    -0.189
7     0.471    -0.029    -0.123
6     1.721    -0.731     0.157
6     0.555     1.427    -0.007
NC(=[NH+]C)N
7     1.620    -0.635     0.020
6     0.426    -0.013    -0.009
7    -0.711    -0.689    -0.029
6    -1.994     0.018     0.027
7     0.436     1.320    -0.006
N=C1CCC1
7    -1.780     0.004    -0.107
6    -0.517     0.047     0.069
6     0.551     1.077     0.126
6     1.569    -0.026    -0.202
6     0.473    -1.102     0.131
N1CCC=N1
7     0.141    -1.109     0.033
6    -1.232    -0.527    -0.045
6    -0.885     0.986     0.041
6     0.605     1.014    -0.023
7     1.155    -0.154    -0.008
N1CC=CC1
7     1.183     0.162     0.039
6     0.521    -1.152    -0.040
6    -0.935    -0.795     0.021
6    -1.135     0.510     0.006
6     0.170     1.247    -0.032
N1C=[NH+][Si]1=[NH2+]
7     0.805    -1.065     0.105
6     1.590     0.001     0.285
7     0.806     1.063     0.105
14    -0.602    -0.000    -0.583
7    -1.766     0.001     0.715
N1=CC=NC1
7    -1.199    -0.281     0.022
6    -0.743     0.922     0.004
6     0.761     0.909    -0.036
7     1.197    -0.298     0.043
6    -0.015    -1.155    -0.044
N/C=N\C#N
7    -1.587     0.874    -0.005
6    -1.306    -0.413     0.013
7    -0.063    -0.920    -0.010
6     0.969    -0.109     0.003
7     1.940     0.493     0.001
N#C[CH+]C#N
7     2.179     0.489     0.012
6     1.198    -0.122    -0.026
6     0.014    -0.885     0.004
6    -1.210    -0.134     0.016
7    -2.181     0.490    -0.007
N#C[C@@H]1C=C1
7     2.026    -0.030    -0.267
6     0.966     0.029     0.171
6    -0.410     0.066     0.638
6    -1.444    -0.667    -0.193
6    -1.474     0.607    -0.305
N#C[BH2-]C#N
7    -2.121     0.585    -0.009
6    -1.260    -0.162     0.018
5    -0.004    -1.149    -0.017
6     1.255    -0.162     0.016
7     2.129     0.580    -0.008
N#CCC#N
7    -2.094     0.555     0.025
6    -1.192    -0.139    -0.052
6     0.002    -1.023     0.026
6     1.184    -0.122    -0.008
7     2.099     0.546     0.004
N#CC1CC1
7    -2.038    -0.010    -0.232
6    -0.951     0.002     0.123
6     0.402     0.019     0.612
6     1.454     0.733    -0.244
6     1.472    -0.743    -0.221
IC#CC=O
53     1.124    -0.039    -0.000
6    -0.846     0.299     0.010
6    -2.032     0.417    -0.015
6    -3.489     0.468     0.006
8    -4.139    -0.580    -0.000
F[SiH2-2](F)(F)F
9     1.441    -0.857    -0.000
14    -0.000    -0.000     0.000
9    -0.867    -1.425    -0.000
9     0.867     1.425    -0.000
9    -1.441     0.857    -0.000
F[PH2-](F)(F)F
9    -1.095    -1.211    -0.007
15     0.003     0.003     0.021
9     1.222    -1.085    -0.010
9     1.094     1.211    -0.007
9    -1.227     1.080    -0.010
FC=C(F)F
9     1.885     0.057    -0.003
6     0.734     0.735     0.006
6    -0.416     0.074     0.003
9    -1.586     0.657    -0.003
9    -0.500    -1.226     0.001
FC1CCC1
9     1.610    -0.004     0.167
6     0.370     0.014    -0.470
6    -0.604    -1.083     0.041
6    -1.708    -0.003     0.115
6    -0.606     1.080     0.049
Cl[SiH2-2](Cl)(Cl)Cl
17    -1.568     1.547    -0.000
14     0.000    -0.000     0.000
17    -1.572    -1.543     0.000
17     1.568    -1.547    -0.000
17     1.572     1.543     0.000
Cl[SiH-](Cl)(Cl)Cl
17     2.203    -0.026     0.553
14     0.005     0.002     0.418
17     0.025     1.739    -0.715
17    -0.026    -1.729    -0.722
17    -2.205     0.014     0.553
ClP(=N)(Cl)Cl
17     1.618    -0.798     0.347
15     0.004    -0.008    -0.406
7    -0.028     0.129    -1.934
17    -0.124     1.770     0.415
17    -1.487    -1.016     0.357
ClC=C(Cl)Cl
17     2.209    -0.440    -0.003
6     0.546    -1.002     0.004
6    -0.428    -0.163     0.016
17    -0.207     1.546    -0.001
17    -2.041    -0.712    -0.004
ClC1(Cl)CC1
17    -1.461    -0.607     0.001
6     0.002     0.380     0.014
17     1.432    -0.653     0.006
6     0.030     1.711     0.740
6     0.056     1.626    -0.774
C[SiH](C#C)C
6     1.343    -1.479     0.364
14     0.520    -0.000    -0.370
6    -1.289    -0.065    -0.047
6    -2.447    -0.024     0.206
6     1.177     1.568     0.344
C[C@H]1CC=C1
6     1.828    -0.032    -0.344
6     0.556    -0.008     0.505
6    -0.483     1.100     0.054
6    -1.390    -0.060    -0.299
6    -0.512    -0.999     0.084
C[C@@H]1O[C@@H]1C
6    -1.547    -0.884    -0.234
6    -0.738     0.152     0.486
8    -0.009     1.079    -0.378
6     0.724     0.153     0.472
6     1.575    -0.859    -0.221
C[C@@H]1CN=C1
6    -1.920     0.047     0.337
6    -0.636     0.006    -0.480
6     0.448    -1.056    -0.056
7     1.387     0.072     0.258
6     0.490     0.919    -0.102
C[C@@H]1CC=C1
6    -1.848    -0.046    -0.327
6    -0.569     0.031     0.487
6     0.509     1.102     0.025
6     1.412    -0.099    -0.270
6     0.496    -0.988     0.085
CS(=O)(=N)C
6    -0.684     1.575    -0.341
16    -0.004    -0.014    -0.031
8    -1.077    -0.977     0.059
7     1.147    -0.329    -1.011
6     0.790     0.147     1.524
CP(=[PH3])(C)C
6     1.234    -0.301     1.589
15     0.485     0.001     0.004
15    -1.695     0.006     0.071
6     0.988     1.587    -0.639
6     0.897    -1.306    -1.141
CP(=[NH2+])(C)C
6     1.282     0.766     0.983
15     0.006     0.001     0.005
7    -1.207    -0.588     0.906
6    -0.668     1.208    -1.114
6     0.777    -1.292    -0.939
CCC#CC
6     2.324    -0.630     0.000
6     1.431     0.592     0.001
6     0.003     0.269    -0.000
6    -1.162     0.011    -0.003
6    -2.597    -0.242     0.002
CC=[N+](C)C
6     1.963     0.006    -0.106
6     0.685     0.761     0.122
7    -0.415     0.034     0.038
6    -1.759     0.622    -0.087
6    -0.404    -1.429     0.027
CC=C(C)C
6    -2.073    -0.009    -0.036
6    -0.712    -0.691     0.040
6     0.447    -0.048     0.025
6     1.800    -0.708    -0.033
6     0.538     1.456     0.004
CC1CCC1
6    -1.747     0.004    -0.451
6    -0.579     0.015     0.545
6     0.465    -1.080     0.204
6     1.357    -0.018    -0.489
6     0.503     1.079     0.190
CC1(C)OC1
6     0.972     1.323    -0.060
6     0.246    -0.002     0.116
6     1.141    -1.216     0.006
8    -0.991    -0.089    -0.642
6    -1.039     0.014     0.793
CC1(C)NC1
6    -1.134     1.200    -0.053
6    -0.223     0.005     0.056
6    -0.927    -1.329     0.027
7     1.050    -0.002    -0.688
6     1.060     0.126     0.773
CC1(C)CC1
6     1.094    -1.218    -0.046
6     0.197    -0.003    -0.001
6     0.941     1.312     0.033
6    -1.092    -0.110     0.771
6    -1.139     0.019    -0.757
CC(C#N)C
6    -1.230     1.256     0.191
6    -0.613    -0.004    -0.434
6     0.841    -0.013    -0.113
7     1.957    -0.009     0.138
6    -1.280    -1.229     0.196
CC#CCO
6     2.710     0.293     0.017
6     1.285    -0.056    -0.010
6     0.131    -0.319    -0.030
6    -1.307    -0.625     0.024
8    -2.116     0.531    -0.001
CC#CC=O
6    -2.733     0.198     0.035
6    -1.293    -0.029    -0.025
6    -0.126    -0.210    -0.052
6     1.285    -0.454     0.042
8     2.152     0.371     0.001
CC#CC=C
6    -2.605    -0.204    -0.047
6    -1.148     0.040     0.050
6     0.013     0.192     0.041
6     1.405     0.455    -0.044
6     2.335    -0.483    -0.001
C=C=C(C)C
6     2.152     0.002     0.033
6     0.840     0.002    -0.048
6    -0.469     0.001    -0.012
6    -1.256    -1.286     0.014
6    -1.267     1.280     0.014
C=C1CCC1
6    -1.882     0.004    -0.166
6    -0.584     0.039     0.113
6     0.435    -1.081     0.165
6     1.509    -0.042    -0.263
6     0.522     1.080     0.151
C=C1CC=C1
6     1.914     0.026    -0.053
6     0.571     0.013     0.067
6    -0.504    -1.116     0.018
6    -1.472     0.073    -0.057
6    -0.509     1.004     0.025
C1SCCS1
6     0.035    -1.315    -0.128
16     1.483    -0.220     0.089
6     0.622     1.287    -0.327
6    -0.694     1.314     0.230
16    -1.469    -0.262    -0.004
C1O[C@H]1C#N
6    -1.376    -0.777     0.254
8    -1.312     0.651     0.153
6    -0.354    -0.093    -0.589
6     1.025    -0.029    -0.120
7     2.104     0.027     0.216
C1OCCS1
6     0.234     1.262     0.020
8     1.415     0.474    -0.144
6     1.221    -0.845     0.298
6    -0.128    -1.317    -0.233
16    -1.203     0.101     0.040
C1OCCO1
6     0.026     1.155    -0.086
8    -1.144     0.335    -0.053
6    -0.722    -1.013     0.195
6     0.716    -0.999    -0.254
8     1.129     0.309     0.162
C1NOC=C1
6     1.087     0.725    -0.106
7    -0.329     1.146     0.111
8    -1.109    -0.105    -0.082
6    -0.257    -1.148     0.041
6     1.030    -0.774     0.045
C1NNC=N1
6    -0.367    -1.189     0.072
7     1.008    -0.648    -0.068
7     0.928     0.768     0.049
6    -0.476     1.041    -0.009
7    -1.214     0.007    -0.035
C1NNC=C1
6     0.478     1.204    -0.066
7     1.167    -0.122     0.058
7     0.170    -1.129    -0.038
6    -1.074    -0.536    -0.003
6    -0.963     0.791     0.046
C1NN=CS1
6    -0.045     1.323     0.157
7     1.267     0.721    -0.129
7     1.347    -0.669     0.029
6     0.183    -1.167     0.074
16    -1.193    -0.081    -0.043
C1NN=CO1
6    -0.794     0.978     0.020
7     0.678     0.944    -0.014
7     1.160    -0.356     0.005
6     0.107    -1.087     0.008
8    -1.093    -0.432    -0.013
C1NCCS1
6    -0.128    -1.206    -0.347
7    -1.347    -0.672     0.200
6    -1.406     0.792     0.045
6     0.013     1.296    -0.222
16     1.158    -0.037     0.109
C1NCCO1
6    -0.218    -1.176     0.156
7     1.065    -0.576    -0.161
6     1.005     0.842     0.138
6    -0.484     1.156    -0.042
8    -1.159    -0.112    -0.048
C1NCCN1
6    -0.171    -1.225    -0.082
7     1.065    -0.499     0.150
6     0.887     0.892    -0.190
6    -0.567     1.134     0.132
7    -1.193    -0.189    -0.031
C1C[PH2]=P[PH2+]1
6    -0.638     1.646     0.403
6     0.719     1.647    -0.309
15     1.487     0.045     0.028
15    -0.038    -1.440     0.034
15    -1.480     0.118    -0.098
C1C[C@H]2[C@@H]1C2
6    -1.041     0.793     0.153
6    -1.046    -0.761     0.175
6     0.346    -0.763    -0.421
6     0.419     0.748    -0.403
6     1.322    -0.016     0.496
C1CSSC1
6    -0.184     1.728     0.292
6     1.194     1.163    -0.002
16     1.109    -0.656    -0.063
16    -1.003    -0.777     0.109
6    -1.292     0.936    -0.413
C1CSC=[NH+]1
6     1.397     0.738     0.192
6     0.063     1.320    -0.184
16    -1.166    -0.025     0.044
6     0.120    -1.195    -0.038
7     1.314    -0.683    -0.075
C1CSC=N1
6    -1.341     0.809    -0.185
6     0.063     1.366     0.197
16     1.177    -0.099    -0.055
6    -0.239    -1.173     0.089
7    -1.395    -0.633     0.040
C1CPPP1
6     0.716    -1.600    -0.332
6    -0.636    -1.584     0.370
15    -1.666    -0.106    -0.068
15    -0.038     1.383     0.011
15     1.673    -0.042     0.042
C1CPC1=O
6    -0.192     1.471     0.082
6     1.293     1.026    -0.094
15     0.865    -0.821     0.020
6    -0.778     0.055     0.014
8    -1.917    -0.325    -0.040
C1COPO1
6    -1.401    -0.723     0.034
6    -1.308     0.805    -0.203
8     0.007     1.199     0.195
15     1.078    -0.025    -0.077
8    -0.061    -1.212     0.080
C1COC=N1
6     0.748     1.048     0.114
6    -0.769     0.982    -0.121
8    -1.096    -0.402     0.063
6     0.108    -1.072    -0.006
7     1.178    -0.363    -0.062
C1COC1=O
6     0.598     1.187     0.003
6     1.571    -0.058    -0.010
8     0.390    -0.955     0.004
6    -0.472     0.096     0.010
8    -1.664     0.035    -0.007
C1CNPN1
6     1.390    -0.749     0.122
6     1.431     0.718    -0.037
7     0.054     1.189    -0.038
15    -1.126     0.013     0.039
7     0.017    -1.191    -0.122
C1CNNC1
6    -0.848    -1.026     0.035
6     0.697    -1.071    -0.150
7     1.117     0.276     0.196
7     0.058     1.129    -0.174
6    -1.220     0.458     0.090
C1CNC=[NH+]1
6    -0.909    -0.901     0.072
6     0.589    -1.127    -0.087
7     1.136     0.230     0.066
6     0.171     1.115    -0.028
7    -1.008     0.553    -0.030
C1CNC=N1
6    -0.526     1.140    -0.144
6     0.963     0.841     0.154
7     1.060    -0.610    -0.096
6    -0.292    -1.077     0.018
7    -1.185    -0.166     0.072
C1CNC1=O
6     0.607     1.118    -0.003
6     1.606    -0.070     0.006
7     0.436    -0.960    -0.004
6    -0.471     0.036    -0.002
8    -1.689     0.027     0.003
C1CCNO1
6     0.081     1.278    -0.035
6     1.319     0.358    -0.113
6     0.746    -1.025     0.231
7    -0.643    -0.953    -0.228
8    -1.049     0.376     0.137
C1CCC[SH+]1
6     0.074    -1.333    -0.173
6     1.396    -0.732     0.275
6     1.456     0.689    -0.236
6     0.125     1.331     0.100
16    -1.143     0.016     0.013
C1CCC[OH+]1
6     0.296     1.211     0.009
6    -1.112     0.712     0.132
6    -1.044    -0.770    -0.229
6     0.331    -1.167     0.240
8     1.148     0.010    -0.114
C1CCC[NH2+]1
6     0.285    -1.197    -0.213
6    -1.065    -0.689     0.237
6    -1.027     0.759    -0.166
6     0.403     1.210     0.034
7     1.204    -0.072     0.092
C1CCCS1
6     0.094     1.308     0.286
6     1.381     0.739    -0.340
6     1.472    -0.699     0.199
6     0.094    -1.339    -0.012
16    -1.139    -0.004    -0.050
C1CCCO1
6     0.314    -1.184     0.129
6    -1.106    -0.720    -0.207
6    -1.090     0.746     0.207
6     0.344     1.167    -0.129
8     1.155    -0.008     0.000
C1CCCN1
6    -0.834    -0.892    -0.267
6     0.557    -1.130     0.252
6     1.306     0.179    -0.141
6     0.226     1.256    -0.009
7    -1.077     0.504     0.141
C1CCCC1
6     1.266    -0.097     0.268
6     0.319    -1.228    -0.183
6    -1.114    -0.705     0.036
6    -0.968     0.873     0.124
6     0.496     1.157    -0.244
C1CCC=N1
6     0.237     1.198     0.144
6    -1.173     0.607    -0.171
6    -0.976    -0.890     0.142
6     0.556    -1.029    -0.061
7     1.163     0.098    -0.046
C1CC=CS1
6     0.151    -1.313     0.254
6     1.488    -0.672    -0.243
6     1.342     0.785     0.091
6     0.040     1.282     0.073
16    -1.132    -0.031    -0.066
C1CC=CO1
6    -0.257    -1.186    -0.105
6     1.197    -0.650     0.079
6     0.935     0.833    -0.029
6    -0.353     1.066    -0.041
8    -1.143    -0.047     0.072
C1CC=CN1
6    -0.358     1.189    -0.161
6    -1.317     0.013     0.133
6    -0.374    -1.152    -0.064
6     0.904    -0.794    -0.041
7     0.981     0.638     0.114
C1CC=CC1
6     0.192    -1.264     0.098
6     1.295    -0.194    -0.085
6     0.510     1.106     0.038
6    -0.804     0.901     0.025
6    -1.192    -0.549    -0.077
C1CC21CC2
6     1.257    -0.610    -0.458
6     1.257     0.610     0.458
6     0.008     0.000     0.000
6    -1.261    -0.475     0.588
6    -1.261     0.475    -0.588
C1C=CS[CH+]1
6     1.383    -0.685     0.010
6     1.320     0.729    -0.013
6     0.080     1.201     0.010
16    -1.081    -0.005    -0.001
6     0.102    -1.232    -0.003
C1C=CC=C1
6     0.119    -1.266    -0.012
6     1.212    -0.198     0.010
6     0.621     1.011    -0.004
6    -0.816     0.866    -0.005
6    -1.136    -0.414     0.011
C1=NCC=N1
6    -0.184    -1.066     0.007
7    -1.191    -0.261    -0.004
6    -0.628     1.093     0.000
6     0.894     0.814     0.004
7     1.120    -0.460    -0.006
C/C=C\C#N
6    -1.506    -1.093     0.017
6    -1.475     0.416    -0.034
6    -0.202     1.012     0.025
6     0.961     0.200     0.004
7     1.905    -0.459    -0.010
C/C=C/C#N
6     2.613    -0.039    -0.018
6     1.158    -0.368     0.019
6     0.156     0.550     0.004
6    -1.219     0.098     0.009
7    -2.323    -0.207    -0.013
Br[SiH2-2](Br)(Br)Br
35    -1.722    -1.627     0.000
14     0.000     0.000     0.000
35     1.722    -1.627    -0.000
35    -1.722     1.627    -0.000
35     1.722     1.627     0.000
BrC1(Br)CC1
35     1.593    -0.339    -0.001
6     0.014     0.710     0.007
35    -1.573    -0.370     0.001
6    -0.086     1.998    -0.757
6    -0.061     2.005     0.752
B1CCC=[NH+]1
5     0.298     1.244    -0.033
6     1.400     0.146     0.040
6     0.511    -1.141    -0.039
6    -0.943    -0.760     0.023
7    -1.059     0.545     0.005
B1CC=CC1
5    -0.097    -1.324    -0.038
6     1.253    -0.491     0.025
6     0.749     0.950    -0.005
6    -0.599     1.050    -0.017
6    -1.315    -0.316     0.031
B1C=CC=C1
5     0.022    -1.283    -0.051
6    -1.253    -0.360     0.035
6    -0.778     0.911    -0.010
6     0.748     0.929    -0.025
6     1.264    -0.326     0.044
#
#    Open Babel file: fragments.txt
#
#  Copyright (c) 2007-2008 by Geoffrey R Hutchison
#  Part of the Open Babel package, under the GNU General Public License (GPL)
#
# Fragments for OBBuilder coordinate generation 
# These consist of a generic SMARTS pattern
# followed by the 3D coordinates of all heavy atoms
# 
# Fragments are ordered by length of SMARTS pattern
#  (i.e., most complicated will match first)
#
# This file contains ~1000 of the most common ring fragments
# from analysis over the NCI database and ZINC
#
# NCI: http://cactus.nci.nih.gov/ncidb2/download.html
# ZINC: http://zinc.docking.org/
#
A1AA[A@@]2(AA1)A[A@H]1[A@H](A[A@@H]3[A@@H]1AA[A@H]1[A@@H]3AA[A@H]3AAAA[A@H]13)A2
 -6.211 -1.460 -0.030
 -5.943 -0.593  1.206
 -5.091  0.648  0.864
 -3.994  0.300 -0.169
 -4.538 -0.250 -1.367
 -5.898 -0.674 -1.321
 -3.111  1.535 -0.461
 -1.792  1.261  0.318
 -2.126  0.038  1.158
 -0.839 -0.820  1.272
  0.215  0.187  0.788
 -0.505  0.862 -0.397
  0.361  2.038 -0.842
  1.787  1.544 -1.206
  2.492  0.838 -0.023
  1.643 -0.352  0.504
  1.731 -1.601 -0.389
  3.140 -1.884 -0.874
  4.220 -1.079 -0.124
  5.652 -1.521 -0.524
  6.711 -0.431 -0.189
  6.283  0.453  0.974
  4.934  1.171  0.717
  3.983  0.435 -0.283
 -3.106 -0.636  0.409
A1A=A2AA3AA[A@@]45[A@@H]3A[A@@H]2[A@H]2[A@@H](A1)AAA(a1aaaaa51)[A@H]42
 -3.888  0.914  0.115
 -3.459 -0.469  0.519
 -2.450 -1.056 -0.087
 -1.962 -2.361  0.428
 -0.673 -2.830 -0.062
  0.191 -3.047  1.144
  0.602 -1.615  1.554
  0.598 -0.812  0.219
  0.084 -1.793 -0.806
 -0.800 -1.233 -1.901
 -1.848 -0.330 -1.263
 -1.065  0.868 -0.767
 -1.865  2.101 -0.431
 -2.873  1.838  0.542
 -0.974  3.251  0.020
  0.403  2.844  0.453
  0.828  1.570  0.379
  2.076  1.022  0.182
  3.313  1.677  0.144
  4.435  0.913 -0.126
  4.355 -0.449 -0.358
  3.133 -1.117 -0.307
  2.013 -0.363 -0.016
 -0.183  0.472  0.416
A1AA[A@@H]2[A@H](A1)AA[A@H]1[A@@H]2AA[A@@H]2[A@H]1AA[A@@H]1AAA[A@@H]21
 -3.053  1.785  1.205
 -3.252  1.888 -0.289
 -3.572  0.529 -0.878
 -2.734 -0.643 -0.356
 -2.599 -0.629  1.153
 -2.102  0.714  1.691
 -1.649 -1.724  1.640
 -0.276 -1.515  1.004
 -0.364 -1.639 -0.513
 -1.409 -0.720 -1.105
 -0.879  0.699 -1.318
  0.352  0.642 -2.224
  1.470 -0.096 -1.492
  1.030 -1.511 -1.133
  2.052 -2.232 -0.252
  2.597 -1.407  0.910
  3.123 -0.085  0.382
  3.542  0.917  1.473
  3.414  2.288  0.758
  2.384  2.093 -0.385
  1.927  0.647 -0.270
A1AA[A@@H]2[A@H](A1)AA[A@H]1[A@@H]2AA[A@@H]2[A@H]1AA[A@H]1AAA[A@@H]21
  3.192  1.390 -1.579
  3.326  1.929 -0.176
  3.606  0.809  0.807
  2.782 -0.467  0.617
  2.739 -0.906 -0.833
  2.271  0.207 -1.774
  1.821 -2.114 -1.014
  0.409 -1.749 -0.560
  0.383 -1.369  0.915
  1.409 -0.313  1.261
  0.898  1.103  1.000
 -0.408  1.331  1.764
 -1.489  0.408  1.193
 -1.036 -1.032  1.362
 -2.064 -1.979  0.744
 -2.348 -1.673 -0.709
 -2.655 -0.233 -0.998
 -4.130  0.114 -0.711
 -4.114  1.655 -0.837
 -2.743  2.073 -0.254
 -1.849  0.815 -0.219
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A1AAAAA[A@@]23AAA[A@@H](AA2)[A@@H]3AAAA1
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A1AAAAA[A@@H]2AA[AH+]3AA=A(AAA1)[A@@H]23
  2.765 -0.790  0.879
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a1aaa2AA3=A(Aa2a1)[A@@]1(AA3)AAa2aaaaa12
  4.439 -1.862 -0.400
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a1aaa2a(a1)[A+]1AA[AH2+][A@@H]3AAAA2=A13
  3.605  0.712  0.228
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A1AA[A@H]2[A@@H](A1)AA[A@H]1AAAA[A@@H]21
  3.081 -0.301 -0.794
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A1AA=A2[A@H]([AH2+]1)Aa1a[aH]a3aaaa2a13
  3.824 -0.057  0.513
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A1AAAAA[A@@H]2AA[AH+]3AA=A(AAA1)[A@H]23
  3.840 -1.075  0.455
  3.908  0.448  0.333
  2.618  1.062  0.882
  2.116  2.112 -0.075
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a1aaa2AA3=A(Aa2a1)[A@]1(AA3)AAa2aaaaa12
  4.428 -1.872  0.403
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  4.272  0.310 -0.595
  2.915  0.357 -0.287
  2.175  1.432 -0.615
  0.856  1.538 -0.358
  0.179  0.544  0.270
  0.888 -0.668  0.689
  2.329 -0.737  0.373
  3.097 -1.848  0.715
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a1aaa2a(a1)[A+]1AA[AH2+][A@H]3AAAA2=A13
 -3.606 -0.739 -0.169
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  0.103 -1.010 -0.307
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  2.346  0.044  0.360
  2.860  1.204 -0.476
  2.028  2.463 -0.457
  0.771  2.450  0.401
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[AH2+]1AAA2(AA1)Aa1aaaaa1[A@@H]1A=AAA21
  3.841  1.029 -0.239
  3.073  1.348  0.984
  2.149  0.173  1.312
  1.181 -0.049  0.143
  1.996 -0.313 -1.129
  2.924  0.876 -1.388
  0.408  1.146 -0.047
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  0.721 -2.427  0.542
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A1A[A@@H]2AA=A[A@@H]2[A@H]2AAA[A@@H]2A1
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  1.100  1.623 -0.337
  1.551  0.567  0.564
  2.975  0.064  0.259
  2.760 -1.271 -0.442
  1.531 -1.691 -0.319
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A1AA2=A(A1)[A@H]1[A@@H](AA2)AAa2aaaaa12
  3.675 -1.562 -0.165
  3.526 -0.295 -0.601
  2.394  0.417 -0.288
  1.474 -0.223  0.465
  2.208 -1.822  0.724
  0.164  0.262  0.968
  0.008  1.775  0.895
  0.338  2.284 -0.512
  2.107  2.092 -0.821
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A1AA[A@H]2[A@@H](A1)AA[A@H]1AAAA[A@H]21
  3.287 -0.557 -0.664
  2.244 -1.671 -0.687
  1.478 -1.643  0.629
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  1.594  0.887  0.542
  2.593  0.804 -0.589
  0.807  2.191  0.534
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A1AA2=A(A1)[A@@H]1[A@H](AA2)AAa2aaaaa12
  3.671 -1.564  0.173
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  2.400  0.416  0.278
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  0.164  0.263 -0.967
  0.007  1.776 -0.889
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a1aaa2a(a1)A1[A@H]3AAA[A@H]3A2a2aaaaa12
 -3.821  0.397 -0.687
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  1.751 -1.951 -1.125
  2.470 -2.063 -0.001
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  0.801  0.658  0.697
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A1AA[A@H]2[A@H](A1)AA[A@@H]1AAA[A@@H]21
  3.261 -0.207 -0.315
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A1A[A@H]2[A@@H]3AA[A@@H](A=A3)[A@@H]2A1
  2.598 -0.055 -0.107
  1.882 -1.170  0.259
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A1AA[A@H]2[A@H](A1)AA[A@H]1AAAA[A@@H]21
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A1A[A@@H]2[A@@H]3A=A[A@@H](A3)[A@@H]2A1
  2.034  0.003  0.353
  1.450  1.126 -0.081
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A1AAA2(AA1)Aa1aaaaa1A1AA[AH2+]A[A@@H]21
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  1.400  1.133 -0.409
  2.466  2.015 -0.497
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a1aaa2A[A@]34AAAA[A@@H]4[A@H](AAA3)a2a1
  3.804  0.459  0.363
  3.768 -0.884  0.037
  2.553 -1.522 -0.137
  1.360 -0.812  0.015
  0.187 -1.475 -0.137
 -1.038 -0.738 -0.202
 -2.204 -1.686  0.097
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  1.407  0.532  0.331
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[AH2+]1AAA2(AA1)Aa1aaaaa1[A@@H]1AA=AA21
  3.766  0.946 -0.598
  3.442  0.310  0.697
  2.163  0.941  1.254
  1.020  0.727  0.263
  1.398  1.312 -1.097
  2.699  0.668 -1.582
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  0.644 -2.888  0.617
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A1A[A@H]2AA3[A@H](A=Aa4aaaaa34)[A@H]2A1
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  1.273  2.103  0.279
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A1AAA2=A(A1)[A@]1(AAa3aaaaa13)A=A[AH+]2
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  1.780 -0.350  1.965
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A1AA=A2A=A3[A@@H](A[A@@H]2A1)Aa1aaaaa31
  4.363 -0.330  0.697
  4.229  1.185  0.509
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[A-]1A=[A+]A2([A+]=A[A-][AH2+]2)[AH2+]1
  2.495  0.463  0.917
  3.039 -0.418  0.097
  1.819 -1.233 -1.024
  0.000  0.112  0.000
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  1.249  1.114  1.338
a1aaa2AA[A@@]3(AA[A@@H]4AAA[AH+]34)a2a1
  2.996 -1.613  0.573
  3.789 -0.480  0.585
  3.251  0.751  0.266
  1.903  0.860 -0.072
  1.138  1.974 -0.426
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 -0.701 -0.527 -1.786
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 -3.649 -0.636  0.504
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a1aaa2AA3AAa4a([aH]a5aaaaa45)[A@H]3a2a1
  3.330  2.362  0.095
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  4.084  0.226  0.943
  2.976 -0.354  0.319
  2.527 -1.749  0.271
  1.347 -1.820 -0.360
  0.386 -2.930 -0.388
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  2.072  0.432 -0.425
  2.229  1.795 -0.540
A1AA[A@@H]2AA[A@@H]3AAA[A@@H]3[A@H]2A1
  2.610  1.515 -0.351
  3.315  0.224  0.053
  2.489 -0.999 -0.341
  1.054 -0.900  0.136
  0.197 -2.037 -0.434
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  1.253  1.589  0.342
a1aaa2a(a1)[AH+]A[A+]1A2=[A+]a2aaaaa12
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 -2.351 -1.615 -0.117
 -1.617 -0.443 -0.020
 -2.269  0.800  0.096
 -3.653  0.842  0.083
 -1.542  2.021  0.278
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  0.523  0.751  0.194
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  0.713 -1.399  0.071
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  3.215 -1.532  0.125
  4.324 -0.724  0.071
  4.228  0.651 -0.060
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A1A[A@@H]2[A@@H]3AA[A@@H](A3)[A@@H]2A1
  2.040 -0.014  0.412
  1.480  1.122 -0.021
  0.313  0.795 -0.925
 -1.022  1.174 -0.178
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  1.456 -1.129 -0.042
A1AA[A@@H]2A[A@H]3AAA[A@@H]3A[A@@H]2A1
 -2.814 -0.890 -0.754
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  0.430  1.504  0.830
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A1AAA2=A(A1)a1a(aaa3[a+]aaaa13)[AH+]A2
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A1=A[A@@H]2[A@@H]3AA[A@@H](A3)[A@H]2A1
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A1AAA2=A(A1)Aa1a(aaa3[a+]aaaa13)[AH+]2
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A1AA2=A(A1)[A@H]1[A@H](AA2)AAa2aaaaa12
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A1A[A@@H]2[A@@H]3A=A[A@@H](A3)[A@H]2A1
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A1AAA2(AA1)Aa1aaaaa1A1AA[AH2+]A[A@H]21
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A1AA[A@H]2[A@@H](A1)AA=A1A=AAA[A@@H]21
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A1A[A@@H]2[A@H]([AH2+]1)[AH+]a1aaaaa21
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A1AA=A2A=A3[A@H](A[A@@H]2A1)Aa1aaaaa31
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a1aaa2a(a1)[A@@H]1AA[A@H]2a2aaaa[a+]12
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A1AAAA[A@@H]2AA[AH+]3AA=A(AAA1)[A@H]23
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A1A[A@H]2AA3A=Aa4aaaaa4[A@@H]3[A@H]2A1
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A1AA[A@@H]2A[A@@H]3AAA[A@@H]3A[A@H]2A1
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a1aaa2AA[A@@]3(AA[A@H]4AAA[AH+]34)a2a1
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[AH2+]1AAA2(AA1)Aa1aaaaa1[A@H]1AA=AA21
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a1aa2Aa3aaaa4Aa5aaaa6Aa(a1)a2A(a34)a56
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A1A[A@H]2[A@@H]3A=A[A@@H](A3)[A@@H]2A1
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A1AA[A@H]2[A@@H](A1)A[A@@H]1AAA[A@H]21
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[AH2+]1AAA2(AA1)Aa1aaaaa1[A@H]1A=AAA21
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A1A[A@H]2[A@@H]3AA[A@@H](A=A3)[A@H]2A1
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A1AA[A@H]2[A@H](A1)AA[A@H]1AAAA[A@H]21
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A1AA[A@@H]2[A@H](A1)AA[A@@H]1AAAA=A21
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A1AA[AH+]2AAa3a4aaaaa4[aH]a3[A@@H]2A1
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A1AA[A@H]2[A@H](A1)AA=A1A=AAA[A@@H]21
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A1AA[A@H]2AA[A@H]3AAA[A@@H]3[A@@H]2A1
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A1AA[A@@H]2AA[A@H]3AAA[A@@H]3[A@H]2A1
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a1aaa2a(a1)[AH+]A[a+]1a2[aH]a2aaaaa12
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A1AA=A2Aa3[aH]a4aaaaa4[a+]3A[A@@H]2A1
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A1AAa2a3aaaaa3a3AAA[A@@H]([AH2+]1)a23
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A1=A[A@@H]2[A@H]3AA[A@H](A3)[A@@H]2A1
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a1aaa2a(a1)A[A@@H]1AAa3aaaaa3[A@@H]21
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A1=A[A@H]2[A@@H]3AA[A@@H](A3)[A@H]2A1
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A1A[A@@H]2AA[A@H]3AAA[A@@H]3[A@@H]2A1
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A1Aa2aa3AA4(Aa3aa2A1)Aa1aa2AAAa2aa1A4
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a1aaa2A=[A+]A3([A+]=Aa4aaaaa4A3)Aa2a1
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A1AAA2=A(A1)A=A1A(A2)Aa2aa3aaaaa3aa12
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A1A[A@@H]2A[A@H]3AAA[A@@H]3AA[A@H]2A1
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a1aaa2A[A@@H]3[AH2+]AA[A@@H](A3)a2a1
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a1aaa2AA3(AA[A@H]4AAA[A@@H]34)Aa2a1
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  1.420 -1.791 -0.338
a1aaa2a(a1)A[A@@H]1[A@H]2Aa2aaaaa12
 -3.372 -0.214 -1.365
 -3.234  1.084 -0.909
 -2.284  1.380  0.049
 -1.468  0.381  0.555
 -1.608 -0.915  0.102
 -2.560 -1.211 -0.860
 -0.617 -1.816  0.804
  0.420 -0.875  1.442
 -0.364  0.456  1.591
  0.619  1.464  1.150
  1.532  0.847  0.294
  2.425  1.416 -0.613
  3.299  0.617 -1.320
  3.296 -0.757 -1.131
  2.399 -1.328 -0.241
  1.511 -0.531  0.455
A1AAA2=A(A1)Aa1a(aaa3aaaaa13)[AH+]2
  4.398 -1.353  0.464
  4.734 -0.004 -0.179
  3.728  1.035  0.321
  2.327  0.592 -0.028
  2.008 -0.719 -0.097
  2.975 -1.711  0.137
  0.608 -1.164 -0.432
 -0.386 -0.058 -0.221
  0.028  1.253 -0.153
 -0.899  2.287  0.033
 -2.226  2.023  0.159
 -2.683  0.695  0.103
 -4.049  0.391  0.235
 -4.459 -0.905  0.177
 -3.544 -1.940 -0.007
 -2.215 -1.684 -0.145
 -1.753 -0.357 -0.090
  1.408  1.621 -0.284
a1aaa2A[A@@H]3AAa4aaaaa4[A@H]3Aa2a1
  4.320 -1.392 -0.070
  4.728 -0.077  0.072
  3.792  0.935  0.116
  2.432  0.626  0.019
  1.431  1.711  0.072
  0.004  1.358 -0.298
 -0.953  2.429  0.237
 -2.353  2.041 -0.193
 -2.736  0.636 -0.056
 -4.077  0.271 -0.207
 -4.441 -1.056 -0.116
 -3.479 -2.022  0.125
 -2.151 -1.666  0.277
 -1.768 -0.340  0.189
 -0.319  0.017  0.364
  0.568 -1.070 -0.238
  2.023 -0.700 -0.125
  2.976 -1.702 -0.168
A1AA2=A[A@H]3Aa4aaaaa4[A@H](A3)A2A1
 -3.215 -1.735  0.115
 -3.264 -0.213  1.052
 -1.844  0.562  0.326
 -1.336  1.726  0.564
 -0.180  2.177 -0.217
  1.039  1.870  0.447
  1.538  0.610  0.380
  2.610  0.278  1.205
  3.159 -0.986  1.156
  2.643 -1.933  0.289
  1.576 -1.610 -0.527
  1.024 -0.342 -0.481
 -0.151 -0.023 -1.379
 -0.188  1.500 -1.592
 -1.375 -0.366 -0.597
 -2.036 -1.512 -0.734
A1AAA2(AA1)Aa1aaaaa1[A+]1AAA[A@H]21
  3.689 -0.981 -0.701
  2.674 -0.756 -1.549
  1.429 -0.512 -1.114
  1.093 -0.475  0.349
  2.314 -0.740  1.183
  3.512 -0.974  0.628
  0.022 -1.528  0.661
 -1.354 -1.050  0.273
 -2.402 -1.954  0.347
 -3.693 -1.569  0.022
 -3.944 -0.264 -0.382
 -2.905  0.639 -0.466
 -1.607  0.251 -0.149
 -0.460  1.157 -0.295
 -0.841  2.580 -0.205
  0.493  3.240  0.225
  1.470  2.055  0.460
  0.502  0.884  0.710
A1[AH2+]A[A@@H]2[A@H](A1)Aa1aaaaa21
 -3.065  0.150 -0.838
 -2.832 -1.209 -0.382
 -1.432 -1.491 -0.154
 -0.731 -0.532  0.782
 -1.209  0.902  0.721
 -2.571  1.171  0.163
 -0.140  1.671  0.090
  0.994  0.857 -0.030
  2.276  1.182 -0.475
  3.264  0.221 -0.503
  2.992 -1.072 -0.094
  1.723 -1.403  0.344
  0.731 -0.444  0.370
A1=A[A@H]2[A@@H](A1)A[AH+]a1aaaaa21
 -2.809  0.968 -0.750
 -1.574  1.388 -0.618
 -0.909  0.695  0.547
 -1.738 -0.588  0.750
 -3.137 -0.060  0.315
 -1.315 -1.649 -0.269
  0.135 -1.989 -0.091
  1.003 -0.849 -0.034
  2.353 -1.064 -0.282
  3.244 -0.011 -0.229
  2.782  1.264  0.073
  1.435  1.476  0.321
  0.535  0.420  0.269
A1AA[A@@]2(A1)[A+]=A[A@H]1A[A@@H]21
 -2.354  0.934 -0.326
 -2.776 -0.364  0.405
 -1.203 -1.329  0.332
 -0.118  0.083 -0.129
 -1.038  0.893 -0.876
  0.402  0.749  1.057
  1.699  0.759  1.052
  2.275  0.087 -0.169
  2.059 -1.414 -0.367
  1.053 -0.400 -0.979
a1aaa2A[A@H]3AAa4aaaaa4[A@@H]3Aa2a1
  4.320  1.392 -0.056
  4.729  0.076  0.069
  3.792 -0.935  0.105
  2.432 -0.625  0.014
  1.430 -1.709  0.058
  0.004 -1.353 -0.311
 -0.941 -2.433  0.228
 -2.352 -2.055 -0.154
 -2.739 -0.635 -0.052
 -4.081 -0.270 -0.200
 -4.443  1.058 -0.116
 -3.479  2.024  0.114
 -2.151  1.668  0.264
 -1.769  0.341  0.185
 -0.321 -0.017  0.361
  0.569  1.066 -0.244
  2.023  0.703 -0.116
  2.977  1.704 -0.148
A1AAA2=A(A1)[A@]1(A=AA2)AAa2aaaaa12
  2.391  2.333  0.559
  3.620  1.433  0.389
  3.314  0.071  1.016
  2.102 -0.535  0.349
  1.124  0.249 -0.144
  1.201  1.653 -0.062
 -0.085 -0.364 -0.801
  0.190 -1.785 -1.197
  1.232 -2.456 -0.643
  2.029 -1.877  0.268
 -0.476  0.449 -2.018
 -1.723  0.916 -1.798
 -2.220  0.512 -0.571
 -3.455  0.785  0.018
 -3.693  0.241  1.271
 -2.754 -0.531  1.923
 -1.520 -0.810  1.347
 -1.277 -0.276  0.100
A1A[A@H]2AA[A@H]3AAA[A@@H]3[A@H]2A1
  2.240 -0.955 -0.869
  2.179  0.471 -0.709
  1.538  0.722  0.549
  0.685  1.970  0.517
 -0.518  1.819 -0.250
 -1.292  0.736  0.239
 -2.520  0.455 -0.435
 -2.739 -0.951 -0.160
 -1.461 -1.569  0.114
 -0.488 -0.551 -0.093
  0.732 -0.575  0.811
  1.649 -1.575  0.287
a1aaa2AA3(AA[A@@H]4AAA[A@H]34)Aa2a1
  3.764 -0.977  0.605
  4.057 -0.044 -0.374
  3.058  0.743 -0.913
  1.740  0.602 -0.470
  0.509  1.307 -0.874
 -0.614  0.734 -0.055
 -1.260  1.753  0.723
 -2.552  1.204  1.069
 -3.026  0.463 -0.201
 -3.551 -0.900  0.188
 -2.707 -1.843 -0.245
 -1.626 -1.374 -0.912
 -1.705  0.135 -0.955
 -0.003 -0.317  0.828
  1.442 -0.348  0.526
  2.467 -1.132  1.058
a1aaa2Aa3aa[a+]4a5aaaaa5A=a4a3Aa2a1
 -5.071  1.495 -0.374
 -5.455  0.167 -0.430
 -4.531 -0.829 -0.191
 -3.210 -0.502  0.095
 -2.317 -1.494  0.322
 -0.990 -1.255  0.218
 -0.152 -2.288  0.050
  1.146 -2.121 -0.049
  1.663 -0.768 -0.322
  2.999 -0.414 -0.055
  4.220 -1.061 -0.203
  5.353 -0.263 -0.229
  5.284  1.115 -0.116
  4.092  1.778  0.032
  2.927  0.998  0.064
  1.639  1.326  0.197
  0.896  0.228  0.172
 -0.494  0.026  0.282
 -1.406  1.206  0.466
 -2.828  0.828  0.150
 -3.760  1.824 -0.085
a1aaa2AA[A@]3(AAa4aaaaa34)[AH+]a2a1
  3.619  1.033 -1.167
  4.034  0.952  0.154
  3.280  0.267  1.084
  2.094 -0.349  0.689
  1.251 -1.082  1.649
  0.028 -1.506  1.267
 -0.536 -1.117 -0.022
 -1.514 -2.172 -0.497
 -2.719 -1.575 -0.607
 -2.667 -0.234 -0.262
 -3.690  0.716 -0.247
 -3.356  2.002  0.146
 -2.066  2.344  0.511
 -1.036  1.403  0.499
 -1.366  0.123  0.108
  0.505 -0.950 -1.084
  1.683 -0.274 -0.653
  2.448  0.423 -1.573
A1AAA2=A(A1)[a+]1a(=AA2)aaa2aaaaa12
  2.552  1.976 -1.048
  3.718  1.676 -0.100
  3.593  0.252  0.377
  2.379 -0.443  0.281
  1.208  0.198  0.043
  1.250  1.671 -0.298
 -0.036 -0.434 -0.284
 -0.084 -1.834 -0.018
  1.032 -2.633  0.211
  2.352 -1.942  0.483
 -1.233 -2.465 -0.301
 -2.378 -1.822 -0.410
 -2.397 -0.376 -0.155
 -3.576  0.364 -0.242
 -3.567  1.701  0.089
 -2.405  2.290  0.561
 -1.233  1.562  0.651
 -1.183  0.265  0.166
A1A=AA2=A[A@@H]3AAA[A@@H]3A[A@H]2A1
  3.189 -1.013  0.158
  3.292  0.479  0.085
  2.259  1.302  0.015
  0.891  0.737 -0.010
 -0.105  1.473 -0.422
 -1.488  0.954 -0.575
 -2.348  1.122  0.690
 -3.188 -0.145  0.719
 -2.907 -0.882 -0.378
 -1.506 -0.583 -0.753
 -0.641 -1.240  0.321
  0.746 -0.686  0.432
  1.811 -1.519 -0.277
a1aaa2a(a1)[A+]1AAA[A@@H]3AAAA2=A13
 -3.624  0.724 -0.072
 -3.641 -0.664 -0.130
 -2.474 -1.411 -0.074
 -1.274 -0.704  0.051
 -1.259  0.719  0.106
 -2.449  1.442  0.052
  0.092  1.035 -0.163
  0.679  2.466  0.152
  2.052  2.298 -0.522
  2.856  1.301  0.191
  2.329 -0.028  0.488
  2.816 -1.093 -0.497
  2.232 -2.453 -0.143
  0.734 -2.490  0.094
  0.106 -1.131  0.149
  0.826 -0.007  0.313
A1A[A@@H]2A[AH+]3AAA[A@@H]3[A@H]2A1
 -2.770 -0.759 -0.301
 -2.522  0.587 -0.409
 -1.204  0.770  0.154
 -0.107  1.747  0.144
  1.086  0.968  0.524
  2.093  1.104 -0.578
  3.114 -0.411 -0.316
  1.767 -1.490  0.327
  0.678 -0.465  0.713
 -0.491 -0.573 -0.268
 -1.649 -1.479  0.005
A1A[A@H]2[A@H]3A=A[A@H](A3)[A@H]2A1
  2.039  0.014 -0.342
  1.448  1.130  0.095
  0.272  0.749  0.964
 -1.041  1.088  0.193
 -0.757  0.709 -1.263
 -0.752 -0.613 -1.312
 -1.032 -1.102  0.111
 -1.904 -0.027  0.598
  0.271 -0.823  0.921
  1.457 -1.129  0.037
a1aaa2A[AH+]3AAa4aaaaa4[A@@H]3Aa2a1
 -4.293  1.378  0.293
 -4.696  0.072  0.061
 -3.742 -0.916 -0.149
 -2.389 -0.600 -0.126
 -1.390 -1.700 -0.365
 -0.058 -1.300  0.112
  0.930 -2.336 -0.252
  2.236 -2.049  0.487
  2.665 -0.629  0.215
  3.991 -0.285  0.432
  4.425  1.007  0.193
  3.522  1.962 -0.267
  2.202  1.611 -0.481
  1.770  0.314 -0.240
  0.319 -0.006 -0.490
 -0.540  1.087  0.153
 -1.996  0.700  0.109
 -2.948  1.687  0.316
A1[AH2+]A[A@H]2[A@H](A1)Aa1aaaaa21
 -3.469  0.143  0.243
 -3.004 -1.191 -0.205
 -1.619 -1.484  0.293
 -0.734 -0.413 -0.297
 -1.152  0.939  0.350
 -2.521  1.265 -0.217
  0.017  1.822 -0.094
  1.194  0.870 -0.054
  2.542  1.158  0.039
  3.423  0.086  0.083
  2.971 -1.219  0.039
  1.618 -1.518 -0.064
  0.732 -0.456 -0.122
A1A[A@@H]2Aa3aa4AAAa4aa3A[A@@H]2A1
 -3.791  0.362  1.052
 -3.019 -0.746  1.057
 -2.510 -0.967 -0.338
 -1.199 -1.672 -0.463
 -0.002 -0.790 -0.240
  1.228 -1.432 -0.079
  2.353 -0.645  0.103
  3.647 -0.993  0.278
  4.408  0.202  0.006
  3.489  1.276  0.298
  2.254  0.755  0.121
  1.029  1.381 -0.028
 -0.105  0.580 -0.199
 -1.416  1.298 -0.329
 -2.523  0.449 -0.949
 -3.848  0.949 -0.287
A1AAA2=A(A1)a1a(AA2)aaa2[a+]aaaa12
  2.643 -2.300 -0.547
  3.800 -1.637  0.203
  3.687 -0.147  0.028
  2.427  0.470 -0.074
  1.277 -0.256 -0.013
  1.322 -1.762  0.003
  0.022  0.402  0.054
 -0.014  1.804  0.138
  1.164  2.506  0.341
  2.402  1.972 -0.230
 -1.216  2.498 -0.017
 -2.390  1.845 -0.194
 -2.447  0.439 -0.134
 -3.678 -0.152 -0.302
 -3.729 -1.478 -0.059
 -2.628 -2.243  0.311
 -1.389 -1.662  0.397
 -1.257 -0.303  0.088
a1aaa2a(a1)AA1(AAAA1)A1A=AA[A@H]21
  3.307 -1.661 -0.362
  3.702 -0.479  0.237
  2.753  0.466  0.578
  1.414  0.235  0.325
  1.010 -0.941 -0.289
  1.974 -1.892 -0.624
 -0.279 -1.218 -0.617
 -1.335 -0.414 -0.099
 -2.564 -0.482 -1.019
 -3.474 -1.547 -0.354
 -3.271 -1.276  1.158
 -1.774 -0.918  1.281
 -0.843  0.961 -0.011
 -1.307  2.119 -0.609
 -0.472  3.103 -0.547
  0.766  2.669  0.212
  0.400  1.273  0.732
a1aaa2aaa3aa4a(aaa5aaaaa45)aa3a2a1
  4.817  1.661 -0.002
  5.610  0.520 -0.002
  5.047 -0.723 -0.001
  3.652 -0.856 -0.000
  3.029 -2.175  0.001
  1.687 -2.306  0.001
  0.818 -1.132  0.001
 -0.569 -1.283  0.001
 -1.390 -0.162  0.001
 -0.829  1.139  0.001
 -1.668  2.278  0.001
 -3.012  2.167  0.001
 -3.652  0.856  0.001
 -5.047  0.729  0.000
 -5.613 -0.513 -0.006
 -4.823 -1.656 -0.000
 -3.459 -1.564  0.000
 -2.852 -0.308  0.001
  0.565  1.292  0.001
  1.387  0.166  0.001
  2.849  0.305  0.000
  3.454  1.564 -0.001
A1=A[A@H]2[A@H](A1)A[AH+]a1aaaaa21
 -2.988  1.227 -0.244
 -1.768  1.632  0.086
 -0.956  0.442  0.450
 -1.612 -0.704 -0.376
 -3.082 -0.312 -0.179
 -1.146 -1.993  0.279
  0.355 -2.114  0.054
  1.088 -0.868  0.049
  2.465 -0.932 -0.190
  3.234  0.212 -0.229
  2.641  1.457 -0.059
  1.273  1.545  0.158
  0.502  0.404  0.205
a1aaa2AA3(AA[A@H]4AAA[A@H]34)Aa2a1
  3.888  0.753 -0.791
  4.102  0.257  0.484
  3.058 -0.286  1.208
  1.776 -0.336  0.657
  0.509 -0.855  1.210
 -0.546 -0.646  0.161
 -1.112 -1.924 -0.240
 -2.523 -1.724 -0.565
 -2.726 -0.259 -0.504
 -3.828  0.629 -0.169
 -3.257  1.769  0.291
 -1.933  1.598  0.598
 -1.729  0.133  0.661
  0.138  0.006 -1.008
  1.558  0.169 -0.640
  2.627  0.714 -1.354
A1A[A@H]2[A@@H]([AH2+]1)Aa1aaaaa21
 -2.705  0.384 -0.994
 -1.693  1.435 -0.507
 -0.953  0.786  0.671
 -1.563 -0.631  0.818
 -2.852 -0.562  0.116
 -0.626 -1.474  0.043
  0.614 -0.825 -0.017
  1.868 -1.329 -0.362
  2.972 -0.504 -0.369
  2.843  0.836 -0.032
  1.599  1.341  0.317
  0.495  0.538  0.314
a1aaa2A[A@H]3[AH2+]AA[A@H](A3)a2a1
 -2.858 -0.768  0.154
 -2.934  0.595  0.407
 -1.813  1.383  0.263
 -0.602  0.826 -0.134
  0.569  1.756 -0.307
  1.878  1.001 -0.455
  2.433  0.567  0.837
  1.583 -0.466  1.470
  1.451 -1.676  0.539
  0.773 -1.198 -0.758
  1.697 -0.171 -1.420
 -0.523 -0.527 -0.369
 -1.650 -1.324 -0.233
A1Aa2aa3AA[a+]4aa5aaaaa5aa4a3aa2A1
 -5.278 -1.357  0.456
 -5.098 -0.084 -0.194
 -3.771  0.165 -0.172
 -3.081  1.345 -0.422
 -1.703  1.299 -0.338
 -0.896  2.565 -0.518
  0.244  2.520  0.504
  1.060  1.320  0.274
  2.357  1.435  0.450
  3.214  0.356  0.211
  4.605  0.463  0.391
  5.402 -0.642  0.161
  4.839 -1.852 -0.241
  3.493 -1.974 -0.436
  2.652 -0.873 -0.231
  1.263 -0.916 -0.460
  0.483  0.168 -0.115
 -1.002  0.113 -0.099
 -1.701 -1.052  0.228
 -3.088 -1.013  0.167
 -3.989 -1.996  0.384
A1AAA2=AA3=A(A[A@@H]2A1)Aa1aaaaa31
  4.235 -0.266  0.973
  3.912 -1.469  0.081
  2.415 -1.773  0.195
  1.621 -0.560 -0.227
  0.418 -0.760 -0.801
 -0.418  0.240 -0.893
 -0.168  1.582 -0.221
  1.276  1.970 -0.538
  2.112  0.692 -0.029
  3.374  0.896  0.555
 -1.462  1.936  0.461
 -2.291  0.730  0.441
 -3.529  0.497  1.047
 -4.091 -0.760  0.875
 -3.466 -1.750  0.141
 -2.247 -1.542 -0.488
 -1.693  0.344 -1.577
A1AAA2=A(A1)a1aaa3AA[AH2+]Aa3a1AA2
 -4.160 -1.186  0.437
 -4.613  0.020 -0.395
 -3.787  1.233  0.028
 -2.316  0.909  0.003
 -1.850 -0.359  0.000
 -2.746 -1.565  0.000
 -0.395 -0.564 -0.011
  0.145 -1.856 -0.003
  1.499 -2.022 -0.005
  2.352 -0.915 -0.010
  3.696 -1.119 -0.007
  4.525 -0.014 -0.374
  4.090  1.160  0.409
  2.741  1.570 -0.024
  1.833  0.367 -0.014
  0.456  0.553 -0.012
 -0.072  1.795 -0.016
 -1.398  1.988 -0.011
a1aaa2a(a1)[AH+]Aa1a2[a+]a2aaaaa12
 -4.377 -0.331 -0.020
 -3.733 -1.553 -0.124
 -2.352 -1.615 -0.121
 -1.618 -0.445 -0.008
 -2.269  0.797  0.123
 -3.654  0.839  0.108
 -1.542  2.016  0.321
 -0.163  2.061 -0.295
  0.536  0.783 -0.128
 -0.141 -0.421 -0.015
  0.712 -1.403  0.075
  1.964 -0.910  0.053
  3.214 -1.537  0.131
  4.322 -0.729  0.089
  4.227  0.648 -0.024
  3.006  1.296 -0.106
  1.865  0.501 -0.067
A1AAA2(AA1)Aa1aaaaa1[A@@H]1A=AAA21
  3.714  1.141 -0.260
  3.049  1.330  1.036
  2.162  0.114  1.319
  1.197 -0.090  0.146
  2.006 -0.373 -1.125
  2.891  0.837 -1.439
  0.448  1.119 -0.047
 -0.906  1.119 -0.017
 -1.612  2.265  0.319
 -2.993  2.249  0.325
 -3.686  1.098 -0.002
 -2.990 -0.055 -0.331
 -1.621 -0.043 -0.329
 -0.772 -1.244 -0.627
 -1.404 -2.576 -0.329
 -0.471 -3.248  0.394
  0.688 -2.459  0.540
  0.293 -1.180  0.421
A1A=A2[A@@H](A1)AAA1=A2AAa2aaaaa12
 -4.374 -0.682  0.321
 -3.011 -1.317  0.435
 -2.074 -0.491  0.027
 -2.696  0.775 -0.541
 -4.156  0.727 -0.196
 -1.949  1.932  0.125
 -0.474  1.849 -0.262
  0.128  0.488 -0.056
 -0.611 -0.633  0.066
  0.019 -1.980  0.260
  1.334 -2.082 -0.510
  2.195 -0.883 -0.210
  3.564 -1.008 -0.140
  4.350  0.108  0.122
  3.762  1.351  0.314
  2.393  1.484  0.250
  1.600  0.363 -0.006
A1AAA2=A(A1)a1a(=AA2)aa2aaa[aH]a12
  2.672 -2.126 -0.419
  3.722 -1.370  0.405
  3.715  0.094 -0.032
  2.312  0.645 -0.014
  1.220 -0.144  0.000
  1.288 -1.647  0.015
 -0.081  0.452  0.001
 -0.138  1.860 -0.010
  0.942  2.609 -0.015
  2.160  2.058 -0.014
 -1.876  2.228 -0.012
 -2.509  0.574  0.002
 -3.774  0.008  0.008
 -3.864 -1.334  0.020
 -2.807 -2.061  0.027
 -1.612 -1.602  0.022
 -1.368 -0.241  0.009
A1AA[A@@H]2A[A@H]3AAA[A@@H]3A=A2A1
  3.326 -0.307  0.244
  2.648  0.724  1.123
  1.657  1.572  0.333
  0.990  0.748 -0.769
 -0.424  1.299 -1.010
 -1.331  0.639  0.005
 -2.721  1.014  0.063
 -3.353 -0.005  0.716
 -2.576 -1.299  0.480
 -1.427 -0.857 -0.427
 -0.081 -1.445 -0.209
  0.973 -0.704 -0.373
  2.317 -1.383 -0.170
A1AA2AAa3a([aH]a4aaaaa34)[A@@H]2A1
 -3.846  1.191  0.636
 -3.669 -0.310  0.584
 -2.565 -0.630 -0.121
 -2.055 -1.988 -0.309
 -0.556 -2.087 -0.100
  0.143 -0.762 -0.165
 -0.436  0.433 -0.409
  0.504  1.427 -0.404
  1.734  0.894 -0.149
  2.998  1.470 -0.039
  4.053  0.617  0.233
  3.879 -0.748  0.392
  2.645 -1.343  0.289
  1.562 -0.503  0.013
 -1.919  0.587 -0.644
 -2.472  1.750  0.199
a1aaa2aa3a(aa2a1)a1aaaaa1a1aaaaa31
 -4.968 -0.700 -0.088
 -4.971  0.686  0.061
 -3.815  1.396  0.152
 -2.581  0.724  0.089
 -1.422  1.376  0.178
 -0.283  0.707  0.084
 -0.281 -0.704 -0.066
 -1.416 -1.378 -0.168
 -2.578 -0.730 -0.087
 -3.809 -1.407 -0.159
  1.002 -1.428 -0.065
  1.027 -2.807 -0.271
  2.204 -3.501 -0.103
  3.331 -2.837  0.352
  3.329 -1.464  0.505
  2.209 -0.725  0.136
  2.215  0.727 -0.071
  3.280  1.469 -0.566
  3.309  2.839 -0.395
  2.201  3.508  0.102
  1.023  2.815  0.286
  0.997  1.434  0.093
A1AA[A@@]23AAA[A@@H](AA2)[A@@H]3A1
 -2.421 -1.058  0.336
 -2.544  0.266 -0.380
 -1.577  1.390 -0.044
 -0.185  0.799 -0.091
  0.138  0.235 -1.479
  1.567 -0.318 -1.464
  1.727 -1.227 -0.373
  1.400 -0.664  0.907
  2.016  0.761  0.961
  0.953  1.713  0.360
 -0.116 -0.379  0.918
 -0.953 -1.516  0.350
A1A[A@H]2A[AH+]3AAA[AH+]3[A@@H]2A1
 -2.685 -0.386 -0.336
 -2.208  0.881 -0.562
 -0.791  0.791 -0.296
  0.348  1.671  0.015
  1.323  0.718  0.625
  2.478  0.548 -0.274
  2.441 -0.931 -0.719
  0.969 -1.331 -0.439
  0.670 -0.535  0.772
 -0.757 -0.247  0.896
 -1.786 -1.180  0.316
A1AA=A2A[A@H]3AAA[A@@H]3A[A@@H]2A1
  3.056  0.611 -0.814
  3.289 -0.828 -0.337
  1.947 -1.455 -0.071
  0.932 -0.750  0.344
 -0.398 -1.478  0.544
 -1.426 -0.661 -0.217
 -2.811 -1.062 -0.105
 -3.548  0.026 -0.477
 -2.747  1.294 -0.196
 -1.446  0.761  0.416
 -0.167  1.462 -0.010
  0.998  0.718  0.627
  2.321  1.368  0.291
A1A[A@H]2A[AH+]3AAA[A@@H]3[A@H]2A1
 -2.638  0.029 -0.546
 -2.218 -0.965  0.244
 -0.964 -0.534  0.970
  0.254 -1.341  0.435
  0.771 -0.544 -0.693
  2.214 -0.773 -0.866
  2.829  0.068  0.271
  1.768  1.166  0.593
  0.591  0.852 -0.350
 -0.725  0.908  0.449
 -1.878  1.130 -0.505
a1aaa2a(a1)AAA12a2aaaaa2Aa2aaaaa12
  3.906 -0.711 -1.121
  2.871 -0.534 -2.017
  1.570 -0.300 -1.588
  1.354 -0.284 -0.221
  2.387 -0.525  0.682
  3.691 -0.705  0.251
  1.811 -0.507  2.063
  0.445 -0.080  1.951
  0.090 -0.040  0.553
 -0.914 -1.111  0.244
 -0.561 -2.434  0.475
 -1.451 -3.464  0.239
 -2.713 -3.195 -0.255
 -3.077 -1.888 -0.510
 -2.179 -0.848 -0.267
 -2.587  0.545 -0.583
 -1.636  1.643 -0.277
 -2.014  2.962 -0.527
 -1.155  3.997 -0.217
  0.089  3.717  0.317
  0.471  2.410  0.549
 -0.390  1.358  0.260
A1AAa2aa3A=a4a(aaa5aaaaa45)Aa3a2A1
 -5.133  1.387 -0.429
 -5.754  0.254  0.393
 -5.081 -1.068 -0.003
 -3.597 -0.862 -0.005
 -2.332 -2.103 -0.027
 -0.913 -1.038 -0.014
  0.395 -1.233 -0.018
  1.236 -0.213 -0.003
  0.782  1.077  0.014
  1.677  2.153  0.026
  2.972  1.998  0.025
  3.555  0.650  0.010
  4.934  0.446  0.009
  5.431 -0.839 -0.005
  4.575 -1.931 -0.020
  3.208 -1.753 -0.019
  2.684 -0.461 -0.005
 -0.543  1.336  0.019
 -1.473  0.254  0.006
 -2.936  0.314  0.010
 -3.696  1.637  0.031
a1aaa2a(a1)[A+]1AAA[A@H]3AAAA2=A13
 -3.622  0.676  0.123
 -3.613 -0.708  0.185
 -2.449 -1.432  0.120
 -1.258 -0.713 -0.014
 -1.259  0.712 -0.061
 -2.460  1.417  0.000
  0.020  1.072 -0.487
  0.632  2.460 -0.080
  1.986  2.303  0.636
  2.833  1.337 -0.070
  2.338  0.010 -0.424
  2.843 -1.090  0.512
  2.276 -2.440  0.099
  0.777 -2.485 -0.139
  0.123 -1.124 -0.144
  0.834  0.012 -0.261
A1A[A@@H]2[A@H]([AH2+]1)Aa1aaaaa21
 -2.685  0.385  1.005
 -1.678  1.437  0.510
 -0.954  0.791 -0.680
 -1.567 -0.625 -0.824
 -2.848 -0.557 -0.106
 -0.634 -1.467 -0.044
  0.609 -0.823  0.011
  1.860 -1.330  0.361
  2.966 -0.505  0.374
  2.839  0.836  0.039
  1.598  1.343 -0.314
  0.492  0.518 -0.332
A1[A@H]2A[A@@H]3AA[A@H](A2)[A@H]13
  1.622 -0.118  0.891
  1.482 -0.121 -0.673
  0.444 -1.268 -0.865
 -0.518 -1.135  0.342
 -1.766 -0.556 -0.150
 -1.689  0.782 -0.190
 -0.326  1.224  0.316
  0.649  1.179 -0.887
  0.100  0.010  1.212
a1aa2A[a+]3a(=Aa2[aH]1)aaa1aaaaa31
  4.468  0.595 -0.020
  3.501  1.501 -0.023
  2.309  0.857 -0.022
  0.853  1.254 -0.024
 -0.114  0.136  0.327
  0.343 -1.131 -0.017
  1.648 -1.421 -0.016
  2.610 -0.537 -0.018
  3.996 -0.602 -0.017
 -0.626 -2.231 -0.014
 -1.927 -1.990 -0.020
 -2.387 -0.743 -0.020
 -3.773 -0.472 -0.022
 -4.201  0.817 -0.026
 -3.303  1.886 -0.027
 -1.955  1.688 -0.026
 -1.446  0.386 -0.022
A1A[A@H]2[A@H]3AA[A@H](A3)[A@H]2A1
  2.037  0.004  0.404
  1.465 -1.124 -0.032
  0.297 -0.782 -0.929
 -1.020 -1.169 -0.191
 -0.770 -0.767  1.294
 -0.774  0.779  1.286
 -1.024  1.165 -0.204
 -1.967 -0.006 -0.653
  0.295  0.773 -0.936
  1.458  1.127 -0.036
A1A[A@@H]2[A@H]3AA[A@@H]2[A@@H]1A3
  2.028  0.383 -0.139
  1.619 -1.030  0.328
  0.111 -0.954  0.636
 -0.676 -0.875 -0.716
 -1.966 -0.328 -0.211
 -1.619  0.702  0.736
 -0.100  0.569  1.013
  0.674  1.146 -0.233
 -0.070  0.384 -1.418
a1aaa2A[A@H]3AAa4aaaaa4[A@H]3Aa2a1
  4.174 -1.326 -0.674
  4.658 -0.195 -0.040
  3.780  0.720  0.501
  2.403  0.501  0.404
  1.461  1.470  0.993
 -0.007  1.323  0.685
 -0.330  1.918 -0.688
 -1.836  1.847 -0.856
 -2.524  0.631 -0.380
 -3.878  0.444 -0.677
 -4.527 -0.687 -0.229
 -3.840 -1.632  0.514
 -2.501 -1.453  0.808
 -1.835 -0.327  0.363
 -0.369 -0.164  0.685
  0.443 -0.889 -0.388
  1.916 -0.634 -0.247
  2.813 -1.546 -0.774
a1aaa2a(a1)AA[A+]1A2=[A+]a2aaaaa12
 -4.378 -0.319 -0.025
 -3.737 -1.542 -0.121
 -2.356 -1.606 -0.120
 -1.620 -0.436 -0.019
 -2.269  0.808  0.104
 -3.654  0.852  0.092
 -1.508  1.964  0.249
 -0.162  2.065 -0.328
  0.522  0.753  0.200
 -0.143 -0.415 -0.029
  0.709 -1.397  0.066
  1.961 -0.906  0.038
  3.211 -1.535  0.118
  4.320 -0.728  0.067
  4.227  0.648 -0.057
  3.006  1.297 -0.141
  1.864  0.504 -0.093
A1AA[A@H]2[A@@H](A1)[AH+]a1aaaaa21
 -3.017  0.196  0.901
 -2.880 -1.236  0.366
 -1.398 -1.536  0.192
 -0.712 -0.575 -0.759
 -1.209  0.850 -0.728
 -2.577  1.147 -0.208
 -0.147  1.655 -0.130
  0.987  0.868  0.016
  2.258  1.255  0.451
  3.243  0.281  0.481
  2.990 -1.027  0.100
  1.722 -1.424 -0.330
  0.740 -0.454 -0.357
a1aaa2AA[A@]3(A=AAa4[aH]aaa34)a2a1
  2.586  0.260  1.981
  3.578 -0.257  1.172
  3.357 -0.546 -0.165
  2.081 -0.293 -0.671
  1.589 -0.484 -1.950
  0.295 -0.118 -2.055
 -0.136  0.377 -0.692
 -0.576  1.813 -0.774
 -1.724  2.247 -0.203
 -2.569  1.446  0.478
 -2.398  0.105  0.373
 -3.212 -0.897  0.740
 -2.578 -2.107  0.418
 -1.416 -1.834 -0.126
 -1.273 -0.454 -0.169
  1.084  0.232  0.160
  1.311  0.517  1.490
A1AA[A@H]2A[AH+]a3aaaaa3[AH+]A2=A1
  3.200 -1.416 -0.557
  3.380 -0.023 -1.170
  3.039  0.992 -0.102
  1.688  0.914  0.564
  0.707  1.805 -0.198
 -0.613  1.854  0.516
 -1.523  0.806  0.158
 -2.704  1.095 -0.500
 -3.576  0.072 -0.832
 -3.273 -1.237 -0.505
 -2.098 -1.535  0.162
 -1.224 -0.520  0.502
 -0.044 -0.798  1.268
  1.189 -0.501  0.596
  1.853 -1.514  0.093
A1[AH2+]AA[AH2+]AA[AH2+]AA[AH2+]A1
 -1.812  1.649 -0.401
 -2.374  0.535  0.392
 -2.344 -0.713 -0.400
 -1.652 -1.820  0.399
 -0.531 -2.362 -0.391
  0.713 -2.342  0.402
  1.813 -1.647 -0.402
  2.366 -0.533  0.391
  2.351  0.714 -0.398
  1.648  1.810  0.404
  0.534  2.358 -0.393
 -0.712  2.352  0.397
a1a[a+]2[Aa][a+]3aaaa4aaa(a1)a2a34
  0.152 -3.448 -0.000
  1.327 -2.708 -0.001
  1.309 -1.386 -0.000
  2.875 -0.000 -0.000
  1.310  1.386  0.001
  1.328  2.708  0.002
  0.152  3.448  0.001
 -1.057  2.808 -0.001
 -1.065  1.406 -0.001
 -2.275  0.676 -0.002
 -2.275 -0.676 -0.000
 -1.066 -1.406  0.001
 -1.057 -2.808  0.002
  0.174 -0.720 -0.000
  0.174  0.720 -0.000
A1AA[A@@H]2[A@H](A1)[AH+]a1aaaaa21
 -3.026 -0.180  0.903
 -2.874  1.252  0.375
 -1.389  1.536  0.193
 -0.722  0.569 -0.766
 -1.226 -0.854 -0.728
 -2.599 -1.133 -0.209
 -0.175 -1.651 -0.111
  0.980 -0.868  0.013
  2.254 -1.226  0.453
  3.265 -0.290  0.491
  3.022  1.019  0.095
  1.752  1.382 -0.335
  0.742  0.443 -0.369
A1AAA2=A(A1)A1AAa3aaaaa3[A@@H]1AA2
  4.056  1.211 -0.330
  4.602  0.059  0.517
  3.701 -1.139  0.358
  2.330 -0.968  0.075
  1.768  0.281 -0.068
  2.621  1.516  0.105
  0.455  0.445 -0.377
 -0.019  1.824 -0.520
 -1.295  2.067  0.257
 -2.263  0.925  0.143
 -3.597  1.169  0.445
 -4.529  0.154  0.377
 -4.133 -1.117  0.003
 -2.810 -1.360 -0.303
 -1.870 -0.338 -0.237
 -0.447 -0.672 -0.590
 -0.022 -1.908  0.211
  1.450 -2.152 -0.059
A1AAA2(AA1)Aa1aaaaa1[A@@H]1AA=AA21
 -3.695 -0.812 -0.611
 -2.645 -0.688 -1.631
 -1.371 -1.364 -1.112
 -1.005 -0.781  0.251
 -2.133 -1.034  1.250
 -3.412 -0.351  0.755
  0.207 -1.372  0.726
  1.407 -0.888  0.312
  2.536 -1.662  0.578
  3.792 -1.213  0.231
  3.944  0.018 -0.381
  2.831  0.789 -0.654
  1.569  0.337 -0.318
  0.368  1.173 -0.674
  0.507  2.619 -0.205
 -0.748  2.847  0.614
 -1.393  1.729  0.735
 -0.758  0.658  0.132
A1AAa2a(A1)aaa1aa3a(aaa4aaaa34)a21
 -4.406  1.454 -0.350
 -3.427  2.173  0.408
 -2.040  1.678 -0.008
 -2.012  0.173  0.006
 -3.153 -0.567  0.016
 -4.514  0.082  0.029
 -3.078 -1.966  0.016
 -1.900 -2.576  0.010
 -0.779 -1.889  0.005
  0.935 -2.352  0.001
  1.662 -0.736 -0.007
  0.581  0.142 -0.007
  0.870  1.476 -0.014
  2.083  1.929 -0.020
  3.171  1.109 -0.018
  4.517  1.296 -0.021
  5.078  0.114 -0.016
  4.180 -0.808 -0.010
  2.981 -0.258 -0.012
 -0.756 -0.481  0.001
A1A[A@@H]2AA3A=AA=A[A@H]3[A@@H]2A1
  3.022  0.143 -0.497
  2.744 -0.699  0.510
  1.294 -0.511  0.912
  0.426 -1.521  0.131
 -0.767 -0.748 -0.284
 -2.077 -1.208 -0.503
 -3.034 -0.380 -0.162
 -2.707  0.918  0.434
 -1.486  1.448  0.346
 -0.412  0.680 -0.386
  0.955  0.868  0.275
  2.038  1.012 -0.775
A1[AH+]2A[AH+]3A[AH+]1A[AH+](A2)A3
  0.965 -1.077  0.894
 -0.509 -1.077  0.864
 -0.979 -1.300 -0.518
 -0.461 -0.218 -1.380
  1.015 -0.220 -1.347
  1.475 -0.002  0.031
  0.977  1.293  0.516
 -0.499  1.297  0.485
 -1.016  0.221  1.354
 -0.968  1.082 -0.899
A1AAA2=A(A1)a1aa3A[AH2+]AAa3aa1AA2
  3.611 -1.954 -0.432
  4.461 -0.995  0.411
  4.130  0.435 -0.010
  2.642  0.662  0.001
  1.750 -0.352 -0.002
  2.152 -1.801 -0.006
  0.319 -0.021  0.003
 -0.649 -1.030 -0.010
 -1.977 -0.703 -0.011
 -3.003 -1.808 -0.023
 -4.303 -1.263  0.413
 -4.620 -0.051 -0.369
 -3.689  0.968  0.001
 -2.371  0.633 -0.003
 -1.422  1.646  0.004
 -0.074  1.329  0.006
  0.867  2.297  0.015
  2.173  2.000  0.015
A1A[A@@H]2A=A[A@H]1[A@H]1A[A@@H]21
 -1.539  0.767 -0.624
 -1.535 -0.759 -0.654
 -0.245 -1.321  0.020
 -0.144 -0.683  1.400
 -0.156  0.644  1.414
 -0.268  1.310  0.048
  0.934  0.791 -0.786
  2.004  0.015 -0.015
  0.948 -0.763 -0.802
A1A[A@@H]2A[AH2+]A[A@H](A1)[AH2+]2
  1.505  0.067 -1.004
  1.317 -1.210 -0.202
  0.056 -1.202  0.651
 -1.205 -1.283 -0.202
 -1.397 -0.057 -1.012
 -1.341  1.165 -0.168
 -0.057  1.198  0.660
  1.167  1.329 -0.230
 -0.041 -0.006  1.508
A1AA=A2A[A@@H]3AAA[A@@H]3A[A@H]2A1
  3.111 -0.630 -0.471
  3.244  0.793  0.084
  1.874  1.410  0.148
  0.796  0.703  0.305
 -0.535  1.401  0.314
 -1.465  0.794 -0.742
 -2.917  1.066 -0.242
 -3.285 -0.187  0.532
 -2.230 -1.038  0.523
 -1.458 -0.744 -0.674
 -0.085 -1.365 -0.668
  0.781 -0.792  0.455
  2.164 -1.413  0.436
A1AA[A@H]2A(A1)AAa1a2[aH]a2aaaaa12
 -4.158  0.339 -0.846
 -3.751  1.643 -0.189
 -2.227  1.675 -0.138
 -1.674  0.484  0.621
 -2.298 -0.786  0.273
 -3.468 -0.881 -0.384
 -1.619 -2.037  0.661
 -0.263 -2.117 -0.050
  0.436 -0.789  0.086
 -0.185  0.374  0.383
  0.730  1.392  0.429
  1.977  0.904  0.160
  3.224  1.519  0.085
  4.306  0.709 -0.216
  4.171 -0.652 -0.435
  2.955 -1.285 -0.369
  1.845 -0.490 -0.066
a1aaa2a(a1)aa[a+]1a2=[A+]a2aaaaa12
 -4.387 -0.299  0.008
 -3.745 -1.530 -0.004
 -2.368 -1.601 -0.002
 -1.620 -0.427  0.012
 -2.269  0.828  0.025
 -3.666  0.873  0.023
 -1.526  1.961  0.044
 -0.218  1.934  0.041
  0.500  0.694 -0.316
 -0.148 -0.445  0.015
  0.732 -1.420  0.006
  1.984 -0.901  0.013
  3.259 -1.478  0.009
  4.368 -0.680  0.019
  4.244  0.702  0.034
  2.998  1.293  0.038
  1.859  0.499  0.028
A1AAA2a3aaaaa3AA3(AAAAA3)[A@H]2AA1
 -0.247  3.199 -0.807
 -1.559  3.232  0.008
 -1.397  1.936  0.865
 -0.684  0.924  0.029
 -1.492 -0.208 -0.028
 -2.752 -0.047 -0.617
 -3.627 -1.107 -0.704
 -3.268 -2.347 -0.207
 -2.024 -2.517  0.371
 -1.141 -1.454  0.452
  0.219 -1.693  1.060
  1.179 -0.648  0.487
  1.318 -0.854 -0.996
  2.506 -1.087 -1.572
  3.640 -1.155 -0.859
  3.641 -1.006  0.475
  2.516 -0.771  1.163
  0.611  0.751  0.748
  1.596  1.744  0.061
  0.960  3.111  0.065
a1aa[a+]2a(a1)A=[A+]1[A-]A=[A+]A21
 -3.129  0.097 -0.233
 -2.630  1.402 -0.218
 -1.308  1.613  0.016
 -0.482  0.591  0.278
 -0.898 -0.718  0.152
 -2.265 -0.962 -0.059
  0.185 -1.615  0.161
  1.364 -1.048  0.244
  2.538 -1.097 -0.238
  3.283 -0.082 -0.658
  2.341  1.383 -0.210
  1.000  0.438  0.767
A1AAA2(AA1)Aa1aaaaa1A1AAAA[A@@H]21
 -3.509  1.413  0.813
 -2.423  1.243  1.583
 -1.240  0.879  1.069
 -1.055  0.638 -0.403
 -2.341  0.862 -1.144
 -3.467  1.227 -0.515
  0.023  1.582 -0.944
  1.373  1.155 -0.422
  2.418  2.061 -0.500
  3.680  1.717 -0.040
  3.898  0.455  0.496
  2.857 -0.443  0.581
  1.584 -0.101  0.120
  0.576 -1.057  0.237
  1.101 -2.415  0.043
  0.021 -3.435  0.409
 -1.210 -3.209 -0.473
 -1.707 -1.773 -0.284
 -0.575 -0.801 -0.628
A1AAA2=A(A1)Aa1a(aaa3[a+]aaaa13)A2
  4.415  1.309 -0.472
  4.735 -0.034  0.192
  3.722 -1.070 -0.301
  2.323 -0.610  0.030
  2.017  0.705  0.087
  2.994  1.686 -0.152
  0.620  1.168  0.411
 -0.385  0.070  0.211
  0.015 -1.245  0.151
 -0.925 -2.269 -0.028
 -2.248 -1.991 -0.155
 -2.694 -0.658 -0.095
 -4.044 -0.420 -0.222
 -4.418  0.876 -0.163
 -3.541  1.945  0.012
 -2.201  1.714  0.137
 -1.749  0.381  0.086
  1.370 -1.559  0.265
A1A[A@H]2A[AH2+]A[A@@H](A1)[AH2+]2
 -1.238 -0.007 -1.123
 -1.231 -1.254 -0.236
 -0.011 -1.212  0.687
  1.267 -1.203 -0.156
  1.269  0.007 -1.005
  1.253  1.216 -0.156
 -0.024  1.212  0.687
 -1.245  1.241 -0.235
 -0.038  0.000  1.533
a1aaa2AA[A@]3(A=AAa4a[aH]aa34)a2a1
 -2.585  0.305 -1.981
 -3.584 -0.217 -1.183
 -3.369 -0.532  0.149
 -2.092 -0.300  0.663
 -1.606 -0.519  1.941
 -0.308 -0.166  2.055
  0.131  0.349  0.702
  0.585  1.778  0.810
  1.735  2.222  0.255
  2.591  1.450 -0.443
  2.429  0.102 -0.375
  3.223 -0.858 -0.751
  2.597 -2.081 -0.464
  1.395 -1.817  0.098
  1.262 -0.484  0.168
 -1.088  0.230 -0.156
 -1.308  0.540 -1.481
a1aaa2a(a1)Aa1aa3aaaaa3a3aaaa2a13
  4.785  1.185 -0.001
  4.861 -0.201 -0.000
  3.695 -0.945 -0.000
  2.473 -0.264 -0.001
  2.475  1.140 -0.000
  3.627  1.805 -0.000
  1.199  1.888 -0.000
 -0.076  1.133  0.001
 -1.233  1.754 -0.000
 -2.408  1.118  0.001
 -3.609  1.853  0.001
 -4.805  1.202  0.001
 -4.864 -0.187 -0.005
 -3.720 -0.934  0.001
 -2.478 -0.300  0.001
 -1.228 -1.059  0.001
 -1.160 -2.453  0.001
  0.085 -3.051 -0.000
  1.201 -2.345 -0.000
  1.205 -1.019 -0.000
 -0.019 -0.328  0.001
A1A=[A+]A2([A+]=A1)[A+]=AAA=[A+]2
 -2.774  0.377  0.074
 -2.165 -0.824  0.736
 -0.997 -1.061  0.699
 -0.000 -0.189  0.000
 -0.687  0.685 -1.004
 -1.853  0.923 -0.977
  0.995 -1.057 -0.707
  2.164 -0.821 -0.742
  2.774  0.377 -0.076
  1.856  0.916  0.982
  0.688  0.674  1.012
a1aaa2a(a1)AAa1aa3aa4aaaaa4aa3a21
 -4.186 -2.213  0.000
 -2.875 -2.664  0.000
 -1.823 -1.769  0.000
 -2.080 -0.406  0.000
 -3.406  0.052 -0.001
 -4.459 -0.861 -0.001
 -3.648  1.505 -0.001
 -2.587  2.335 -0.001
 -1.297  1.856  0.005
 -0.101  2.581 -0.001
  0.992  1.598  0.000
  2.308  1.679 -0.001
  3.036  0.556  0.000
  4.443  0.621 -0.001
  5.173 -0.526 -0.001
  4.548 -1.773  0.000
  3.192 -1.876  0.001
  2.401 -0.711  0.000
  1.065 -0.803  0.000
  0.335  0.291  0.000
 -1.033  0.518  0.000
A1A[A@@H]2AA3AAA[A@@H]3AA[A@H]2A1
 -3.545  0.459 -0.329
 -2.495  1.396  0.123
 -1.303  0.610  0.433
 -0.014  1.293  0.331
  1.198  0.747  0.228
  2.381  1.499 -0.251
  3.492  0.486 -0.559
  2.860 -0.896 -0.306
  1.649 -0.588  0.614
  0.667 -1.685  0.454
 -0.560 -1.712  0.015
 -1.411 -0.654 -0.411
 -2.921 -0.960 -0.336
[AH2+]1A[A@H]2AA[A@@H](A1)[AH2+]2
  1.484 -0.001 -0.604
  1.103  1.214  0.153
 -0.410  1.165  0.422
 -1.109  0.777 -0.902
 -1.113 -0.766 -0.906
 -0.415 -1.164  0.416
  1.098 -1.218  0.146
 -0.637 -0.006  1.272
a1aaa2aa3[A@H]4AA[A@H](A4)a3aa2a1
 -3.737 -0.699  0.132
 -3.739  0.695  0.128
 -2.575  1.397  0.046
 -1.352  0.709 -0.036
 -0.192  1.374 -0.117
  0.928  0.705 -0.196
  2.387  1.158 -0.299
  3.007  0.778  1.083
  3.029 -0.769  1.074
  2.420 -1.150 -0.312
  2.988  0.017 -1.200
  0.949 -0.740 -0.203
 -0.189 -1.371 -0.114
 -1.350 -0.708 -0.033
 -2.572 -1.398  0.054
a1aaa2aaa3AAAa4aaa5aaaaa5a4a3a2a1
 -1.800  2.623 -1.230
 -3.165  2.591 -0.956
 -3.726  1.526 -0.320
 -2.919  0.441  0.065
 -3.469 -0.672  0.724
 -2.670 -1.712  1.091
 -1.303 -1.699  0.821
 -0.523 -2.745  1.212
  0.004 -3.651 -0.002
  0.527 -2.743 -1.215
  1.306 -1.695 -0.822
  2.674 -1.708 -1.084
  3.472 -0.669 -0.713
  2.918  0.445 -0.059
  3.723  1.533  0.325
  3.158  2.600  0.953
  1.791  2.632  1.222
  0.983  1.595  0.866
  1.531  0.478  0.219
  0.718 -0.620 -0.159
 -0.717 -0.623  0.158
 -1.533  0.474 -0.220
 -0.989  1.589 -0.872
a1aaa2AA[A@@H]3AAa4aaaaa4A3=Aa2a1
  4.006  1.776  0.138
  4.620  0.647 -0.400
  3.887 -0.505 -0.610
  2.528 -0.552 -0.283
  1.934 -1.813 -0.350
  0.977 -2.273  0.636
 -0.358 -1.592  0.619
 -1.358 -2.324 -0.281
 -2.668 -1.806 -0.046
 -2.848 -0.462 -0.075
 -4.120  0.057 -0.285
 -4.313  1.433 -0.310
 -3.243  2.301 -0.127
 -1.975  1.800  0.080
 -1.775  0.420  0.105
 -0.411 -0.133  0.324
  0.566  0.672  0.311
  1.895  0.600  0.149
  2.654  1.757  0.408
A1A[A@H]2AA3A=AA=A[A@@H]3[A@H]2A1
  2.762 -0.323 -0.787
  2.402  0.908 -0.387
  1.492  0.768  0.814
  0.226  1.616  0.629
 -0.757  0.800 -0.071
 -2.041  1.163 -0.519
 -2.958  0.232 -0.416
 -2.622 -1.074  0.161
 -1.358 -1.489  0.277
 -0.255 -0.580 -0.207
  0.995 -0.704  0.673
  2.109 -1.316 -0.162
a1aaa2a(a1)a1aaaaa1a1[aH]a[a+]a21
 -2.792  2.224 -0.000
 -3.493  1.025 -0.000
 -2.832 -0.170  0.001
 -1.434 -0.191 -0.000
 -0.723  1.025 -0.001
 -1.426  2.233 -0.001
  0.746  1.011 -0.000
  1.471  2.205 -0.001
  2.846  2.169 -0.000
  3.520  0.954  0.001
  2.834 -0.225  0.001
  1.434 -0.220  0.001
  0.684 -1.475  0.001
  1.068 -2.798 -0.004
 -0.075 -3.547  0.001
 -1.117 -2.749  0.001
 -0.705 -1.468  0.001
A1AA=A2A[A@H]3AAA[A@@H]3A[A@H]2A1
  3.413 -0.338  0.337
  3.156  0.667 -0.794
  1.841  1.342 -0.518
  0.871  0.745  0.110
 -0.404  1.544  0.372
 -1.516  0.520  0.533
 -2.843  0.990  0.178
 -3.591 -0.114 -0.083
 -2.674 -1.232 -0.562
 -1.276 -0.595 -0.519
 -0.177 -1.512 -0.030
  0.932 -0.667  0.620
  2.266 -1.344  0.351
A1AAA2=A(A1)a1aaa3aaaaa3a1[AH+]A2
  4.091  1.071 -0.738
  4.704 -0.062  0.092
  3.694 -1.167  0.249
  2.319 -0.895  0.251
  1.856  0.370  0.068
  2.796  1.534 -0.063
  0.406  0.574  0.040
 -0.144  1.863  0.183
 -1.487  2.044  0.201
 -2.357  0.941  0.078
 -3.749  1.115  0.119
 -4.569  0.033 -0.003
 -4.046 -1.246 -0.170
 -2.700 -1.452 -0.214
 -1.826 -0.361 -0.090
 -0.427 -0.540 -0.127
  0.107 -1.807 -0.336
  1.332 -2.016  0.462
a1aaa2Aa3aaa4a(aa5aaaaa45)a3Aa2a1
 -5.226  1.436 -0.002
 -5.583  0.095 -0.002
 -4.621 -0.890  0.005
 -3.271 -0.546 -0.000
 -2.306 -1.533 -0.000
 -0.972 -1.252  0.000
 -0.052 -2.234 -0.001
  1.207 -1.998 -0.001
  1.733 -0.827  0.000
  0.928  0.296  0.001
  1.676  1.376  0.002
  2.985  1.024  0.001
  4.173  1.762  0.001
  5.384  1.107 -0.001
  5.435 -0.279 -0.002
  4.273 -1.022 -0.001
  3.042 -0.381  0.000
 -0.518  0.073  0.001
 -1.480  1.173  0.000
 -2.912  0.812 -0.000
 -3.898  1.800 -0.001
a1aaa2AAA3=A([AH+]a2a1)a1aaaaa1A3
 -3.402 -2.161 -0.623
 -4.289 -1.103 -0.722
 -3.921  0.160 -0.300
 -2.650  0.363  0.233
 -2.170  1.975  0.748
 -0.821  2.431 -0.362
  0.348  1.473 -0.243
  0.455  0.270  0.373
 -0.519 -0.520  1.025
 -1.779 -0.696  0.350
 -2.142 -1.963 -0.087
  1.863 -0.188  0.301
  2.478 -1.325  0.799
  3.848 -1.455  0.555
  4.553 -0.510 -0.153
  3.942  0.639 -0.666
  2.587  0.782 -0.426
  1.620  1.829 -0.795
a1aaa2Aa3aaaa4[A+]=A[A+](a2a1)a34
 -3.657 -0.830  0.030
 -3.869  0.541  0.012
 -2.800  1.409  0.001
 -1.496  0.908  0.008
 -0.350  1.849 -0.003
  0.990  1.245  0.005
  2.192  1.964 -0.004
  3.395  1.253  0.007
  3.436 -0.126  0.025
  2.245 -0.861  0.033
  1.869 -2.166  0.049
  0.559 -2.248  0.049
  0.089 -0.975 -0.310
 -1.283 -0.482  0.027
 -2.376 -1.340  0.043
  1.057 -0.141  0.023
A1AA2=A(A1)a1aa3A[AH2+]AAa3aa1AA2
 -4.069 -1.644  0.345
 -4.279 -0.177 -0.089
 -2.898  0.442 -0.068
 -1.953 -0.531 -0.063
 -2.603 -1.895 -0.082
 -0.543 -0.134 -0.036
  0.476 -1.092 -0.024
  1.784 -0.697  0.004
  2.865 -1.749  0.020
  4.143 -1.134 -0.386
  4.384  0.083  0.417
  3.408  1.058  0.043
  2.110  0.657  0.019
  1.111  1.619  0.007
 -0.221  1.236 -0.021
 -1.208  2.156 -0.034
 -2.500  1.798 -0.059
A1A[A@@H]2A[A@@H]3A=A[A@@]2(A1)A3
  2.304  0.139 -0.222
  1.616 -1.040 -0.376
  0.406 -0.943  0.459
 -0.951 -1.531  0.165
 -1.866 -0.246  0.220
 -1.618  0.386 -1.155
 -0.387  0.874 -1.092
  0.091  0.601  0.322
  1.480  1.102  0.573
 -1.079  0.659  1.102
a1aaa2A=A[A@@]3(Aa2a1)Aa1aaaaa1A3
 -4.287  1.168 -0.547
 -4.592  0.487  0.618
 -3.680 -0.391  1.172
 -2.455 -0.594  0.546
 -1.452 -1.526  1.105
 -0.201 -1.443  0.653
  0.152 -0.418 -0.384
 -0.949 -0.123 -1.234
 -2.151  0.093 -0.638
 -3.071  0.972 -1.177
  0.658  0.873  0.295
  2.150  0.682  0.302
  3.126  1.352  1.014
  4.441  0.944  0.824
  4.757 -0.087 -0.038
  3.785 -0.763 -0.758
  2.460 -0.361 -0.579
  1.314 -0.866 -1.179
A1AA[A@H]2A[A@H]3AAA[A@@H]3A=A2A1
 -3.286 -0.766  0.260
 -3.357  0.750  0.078
 -2.045  1.401  0.526
 -0.910  0.878 -0.355
  0.413  1.555 -0.017
  1.530  0.607 -0.391
  2.892  0.995 -0.105
  3.603 -0.175 -0.085
  2.703 -1.296  0.303
  1.377 -0.629  0.547
  0.145 -1.349  0.124
 -0.889 -0.620 -0.267
 -2.176 -1.348 -0.623
A1AAA2=A(A1)[A@@H]1AAA[A@H](A2)A1
 -2.899  0.876 -0.392
 -3.090 -0.590  0.024
 -1.885 -1.389 -0.457
 -0.586 -0.804  0.056
 -0.485  0.474  0.386
 -1.654  1.368  0.308
  0.813  1.105  0.838
  1.496  1.705 -0.401
  1.617  0.602 -1.458
  2.476 -0.536 -0.906
  1.896 -1.074  0.392
  0.567 -1.773  0.181
  1.735  0.038  1.429
A1AAA2=A(A1)a1aa3aaaaa3aa1[AH+]A2
 -3.583  1.823 -0.748
 -4.562  1.021  0.116
 -4.032 -0.377  0.292
 -2.649 -0.637  0.264
 -1.753  0.364  0.078
 -2.205  1.792 -0.083
 -0.319  0.052  0.022
  0.632  1.051  0.157
  1.993  0.717  0.095
  2.986  1.705  0.231
  4.299  1.354  0.167
  4.678  0.027 -0.031
  3.746 -0.956 -0.167
  2.379 -0.634 -0.107
  1.397 -1.631 -0.241
  0.080 -1.296 -0.174
 -0.909 -2.315 -0.320
 -2.173 -2.059  0.446
A1AAA2(AA1)A[AH+]a1aaa3aaaaa3a1A2
  4.301  1.017 -0.881
  4.187  1.171  0.446
  3.134  0.697  1.128
  2.016 -0.038  0.447
  2.267 -0.141 -1.030
  3.365  0.377 -1.599
  1.889 -1.446  1.043
  0.932 -2.217  0.212
 -0.309 -1.550  0.115
 -1.422 -2.340 -0.233
 -2.652 -1.797 -0.401
 -2.836 -0.415 -0.225
 -4.097  0.181 -0.390
 -4.235  1.524 -0.213
 -3.145  2.317  0.140
 -1.909  1.773  0.312
 -1.727  0.390  0.132
 -0.459 -0.199  0.302
  0.693  0.692  0.694
A1AAA2(AA1)Aa1aaaaa1[A@H]1A=AAA21
  3.713  1.143  0.260
  2.889  0.842  1.438
  2.005 -0.370  1.127
  1.197 -0.090 -0.145
  2.163  0.111 -1.318
  3.049  1.329 -1.038
  0.448  1.119  0.045
 -0.907  1.118  0.013
 -1.613  2.264 -0.320
 -2.994  2.249 -0.323
 -3.686  1.096 -0.000
 -2.990 -0.055  0.334
 -1.621 -0.043  0.329
 -0.772 -1.243  0.629
 -1.398 -2.575  0.319
 -0.470 -3.249 -0.389
  0.688 -2.459 -0.537
  0.293 -1.180 -0.418
A1AA2AAa3a([aH]a4aaaaa34)[A@H]2A1
 -3.837  1.191 -0.651
 -3.661 -0.310 -0.597
 -2.564 -0.630  0.119
 -2.060 -1.990  0.316
 -0.560 -2.094  0.116
  0.141 -0.769  0.172
 -0.432  0.440  0.422
  0.501  1.441  0.411
  1.736  0.914  0.167
  2.996  1.498  0.051
  4.051  0.602 -0.258
  3.874 -0.764 -0.406
  2.640 -1.356 -0.291
  1.560 -0.513 -0.015
 -1.918  0.586  0.642
 -2.466  1.750 -0.204
A1AAA2(AA1)Aa1aaaaa1A1AAA[A@@H]21
 -3.697  0.972  0.703
 -2.679  0.758  1.550
 -1.434  0.515  1.114
 -1.102  0.470 -0.350
 -2.325  0.728 -1.182
 -3.523  0.958 -0.627
 -0.034  1.525 -0.667
  1.343  1.052 -0.276
  2.390  1.958 -0.350
  3.675  1.578 -0.023
  3.933  0.281  0.382
  2.899 -0.629  0.467
  1.599 -0.249  0.149
  0.567 -1.147  0.284
  0.845 -2.580  0.207
 -0.489 -3.243 -0.217
 -1.470 -2.062 -0.453
 -0.506 -0.888 -0.708
A1A[A@@H]2Aa3aa4AAAa4aa3A[A@H]2A1
 -4.569 -0.083  0.012
 -3.760 -1.135 -0.255
 -2.361 -0.622 -0.428
 -1.245 -1.490  0.114
  0.038 -0.676  0.080
  1.227 -1.401  0.149
  2.422 -0.700  0.110
  3.699 -1.143  0.156
  4.506 -0.046 -0.319
  3.717  1.124 -0.021
  2.433  0.698  0.003
  1.246  1.415 -0.060
  0.043  0.699 -0.016
 -1.229  1.526 -0.077
 -2.368  0.672  0.448
 -3.792  1.161  0.105
A1A[A@H]2A[AH+]3AAA[A@H]3[A@H]2A1
 -1.442  1.322 -0.516
 -1.965  0.098 -0.654
 -1.424 -0.803  0.433
 -0.513 -1.875 -0.196
  0.806 -1.200 -0.240
  0.850 -0.241 -1.353
  1.875  0.856 -0.867
  1.912  0.716  0.668
  0.953 -0.443  0.997
 -0.462  0.123  1.223
 -0.588  1.449  0.506
A1A=Aa2a(A1)aa1aaa3aaaa4aaa2a1a34
 -4.672  0.122 -0.580
 -4.282 -1.264 -0.146
 -3.028 -1.546  0.187
 -2.005 -0.486  0.137
 -2.411  0.853  0.143
 -3.883  1.172  0.200
 -1.488  1.874  0.098
 -0.119  1.590  0.048
  0.850  2.622  0.003
  2.171  2.335 -0.042
  2.623  0.993 -0.047
  3.984  0.675 -0.091
  4.387 -0.646 -0.095
  3.472 -1.681 -0.056
  2.103 -1.405 -0.006
  1.136 -2.437  0.039
 -0.186 -2.147  0.085
 -0.636 -0.809  0.085
  0.306  0.242  0.042
  1.679 -0.057 -0.006
A1AA=A2A[A@H]3AAA[A@H]3A[A@@H]2A1
 -3.110 -0.451 -0.642
 -3.205  0.981 -0.096
 -1.798  1.479  0.089
 -0.807  0.684  0.362
  0.578  1.284  0.490
  1.433  0.680 -0.636
  2.825  1.006 -0.302
  3.415 -0.004  0.351
  2.487 -1.208  0.400
  1.384 -0.849 -0.606
  0.059 -1.512 -0.364
 -0.917 -0.805  0.558
 -2.349 -1.284  0.390
A1AA[A@@H]2A[A@H]3AAA[A@H]3A=A2A1
 -3.270  0.435  0.441
 -3.159 -0.994 -0.089
 -1.754 -1.549  0.164
 -0.742 -0.689 -0.592
  0.662 -1.227 -0.466
  1.439 -0.624  0.703
  2.866 -0.902  0.440
  3.254 -0.087 -0.565
  2.411  1.177 -0.528
  1.420  0.920  0.623
  0.060  1.443  0.340
 -0.904  0.741 -0.169
 -2.289  1.350 -0.303
a1aaa2AAa3a(aaa4[AH+]AA=Aa34)a2a1
  4.076 -1.186 -0.504
  4.578  0.055 -0.162
  3.726  1.070  0.237
  2.365  0.841  0.300
  1.496  1.802  0.682
  0.218  1.889  0.040
 -0.439  0.539 -0.062
  0.382 -0.594  0.069
 -0.178 -1.838  0.338
 -1.551 -1.974  0.386
 -2.358 -0.886  0.112
 -3.772 -1.069  0.161
 -4.546  0.195  0.411
 -4.027  1.296 -0.474
 -2.735  1.361 -0.783
 -1.792  0.356 -0.270
  1.849 -0.421 -0.032
  2.708 -1.431 -0.446
a1aaa2a(a1)AA[A@@]12A=AAa2aaaaa12
  3.655 -0.384  1.281
  2.679  0.245  2.028
  1.449  0.584  1.474
  1.252  0.263  0.148
  2.232 -0.377 -0.621
  3.462 -0.710 -0.054
  1.774 -0.582 -1.909
  0.519 -0.117 -2.082
  0.078  0.474 -0.759
 -0.215  1.937 -0.923
 -1.292  2.506 -0.329
 -2.141  1.794  0.431
 -2.184  0.443  0.323
 -3.296 -0.242  0.789
 -3.357 -1.623  0.684
 -2.298 -2.320  0.112
 -1.193 -1.636 -0.351
 -1.131 -0.257 -0.248
A1AAA2=A(A1)A1AAa3aaaaa3[A@H]1AA2
 -4.056 -1.208  0.305
 -4.591 -0.055 -0.548
 -3.690  1.142 -0.377
 -2.323  0.969 -0.078
 -1.764 -0.281  0.073
 -2.616 -1.514 -0.112
 -0.456 -0.445  0.400
  0.013 -1.825  0.561
  1.289 -2.072 -0.237
  2.256 -0.928 -0.139
  3.586 -1.173 -0.462
  4.522 -0.157 -0.410
  4.127  1.122 -0.030
  2.805  1.361  0.295
  1.868  0.335  0.244
  0.448  0.669  0.617
  0.030  1.910 -0.177
 -1.446  2.152  0.082
A1Aa2a[a+]3a(=[A+]a4aaaaa34)aa2A1
  4.560  0.523 -0.362
  3.460  1.514  0.073
  2.172  0.717  0.048
  0.860  1.146  0.035
 -0.216  0.190  0.350
  0.044 -1.087 -0.001
 -1.109 -1.730 -0.030
 -2.127 -0.836 -0.040
 -3.520 -0.969 -0.069
 -4.311  0.144 -0.071
 -3.748  1.412 -0.046
 -2.377  1.569 -0.018
 -1.557  0.450 -0.015
  1.428 -1.571  0.020
  2.467 -0.640  0.048
  3.967 -0.839  0.074
A1AAA2Aa3[aH]a4aaaaa4a3A[A@@H]2A1
 -4.245  1.088  0.178
 -4.377 -0.180  0.876
 -3.216 -1.086  0.621
 -2.166 -0.769 -0.139
 -1.125 -1.790 -0.385
  0.219 -1.118 -0.217
  1.444 -1.742 -0.146
  2.430 -0.800 -0.004
  3.814 -0.907  0.103
  4.525  0.273  0.242
  3.905  1.511  0.265
  2.542  1.646  0.155
  1.800  0.469  0.018
  0.378  0.217 -0.121
 -0.748  1.220 -0.156
 -1.991  0.546 -0.754
 -3.187  1.415 -0.538
a1aaa2AAA3=A(a2a1)A1(A=AA3)AA=AA1
 -2.853 -1.368  0.805
 -3.724 -0.649  0.005
 -3.298  0.524 -0.595
 -1.978  0.901 -0.493
 -1.507  2.111 -1.018
 -0.481  2.793 -0.210
  0.649  1.814  0.027
  0.377  0.504  0.179
 -1.049  0.106  0.211
 -1.529 -0.986  0.920
  1.478 -0.494  0.304
  2.635 -0.031  1.122
  3.076  1.241  1.095
  2.286  2.452  0.101
  2.073 -0.931 -1.374
  1.747 -2.656 -1.531
  1.190 -3.223 -0.448
  0.903 -2.116  0.892
A1A[A@H]2Aa3aa4AAAa4aa3A[A@@H]2A1
 -4.568  0.066  0.108
 -3.780  1.125 -0.191
 -2.386  0.622 -0.429
 -1.254  1.499  0.067
  0.024  0.685  0.010
  1.225  1.379  0.057
  2.430  0.705 -0.001
  3.722  1.147  0.032
  4.517 -0.012  0.347
  3.733 -1.111 -0.155
  2.437 -0.684 -0.112
  1.239 -1.372 -0.156
  0.031 -0.691 -0.087
 -1.238 -1.522 -0.102
 -2.359 -0.665  0.456
 -3.780 -1.173  0.162
A1A[A@@H]2A[AH+]a3aaaaa3[A@@H]2A1
  2.967 -1.058  0.526
  3.157  0.208 -0.334
  1.712  0.635 -0.704
  1.262  1.685  0.317
 -0.197  1.987  0.135
 -1.034  0.825  0.058
 -2.393  1.005  0.279
 -3.256 -0.069  0.203
 -2.758 -1.330 -0.093
 -1.404 -1.508 -0.313
 -0.530 -0.432 -0.240
  0.927 -0.670 -0.488
  1.551 -1.278  0.657
a1aaa2AA[A@@H]3A[AH2+]AA[A+]3a2a1
  2.724 -1.590  0.054
  3.442 -0.426 -0.154
  2.783  0.786 -0.215
  1.406  0.847 -0.069
  0.741  2.197 -0.161
 -0.683  2.112  0.393
 -1.353  0.876 -0.214
 -2.835  0.853  0.164
 -3.450 -0.365 -0.410
 -2.793 -1.570  0.140
 -1.308 -1.541 -0.233
 -0.711 -0.328  0.361
  0.684 -0.314  0.146
  1.355 -1.537  0.204
A1AAA2(AA1)Aa1aaaaa1A1AAAA[A@H]21
 -3.490  1.497 -0.783
 -3.429  1.318  0.545
 -2.303  0.925  1.156
 -1.035  0.666  0.393
 -1.241  0.900 -1.076
 -2.424  1.291 -1.571
  0.072  1.589  0.910
  1.412  1.114  0.410
  2.488  1.984  0.497
  3.740  1.596  0.063
  3.926  0.330 -0.461
  2.862 -0.541 -0.552
  1.591 -0.151 -0.125
  0.551 -1.065 -0.255
  1.009 -2.451 -0.090
 -0.151 -3.400 -0.410
 -1.267 -3.086  0.425
 -1.732 -1.739  0.292
 -0.585 -0.781  0.624
A1AA=A2A[A@@H]3AAA[A@H]3A[A@H]2A1
 -3.460 -0.483 -0.176
 -3.256  0.845  0.558
 -1.923  1.424  0.183
 -0.933  0.705 -0.220
  0.387  1.449 -0.524
  1.469  0.667  0.198
  2.839  1.073 -0.025
  3.613  0.017  0.349
  2.815 -1.270  0.167
  1.469 -0.779 -0.380
  0.239 -1.478  0.172
 -0.989 -0.778 -0.429
 -2.264 -1.390  0.122
A1A[A@@H]2[A@H](A1)[AH+]a1aaaaa21
  2.909  1.084 -0.608
  1.716  1.619  0.214
  0.943  0.542  0.966
  1.544 -0.881  0.785
  2.418 -0.699 -0.826
  0.367 -1.741  0.592
 -0.708 -0.947  0.172
 -1.925 -1.328 -0.392
 -2.857 -0.375 -0.743
 -2.589  0.971 -0.540
 -1.377  1.356  0.014
 -0.443  0.401  0.362
a1[a+]aa2aa3a(aa2a1)[aH]a1aaaaa31
 -4.540 -0.268 -0.001
 -4.302  1.038 -0.001
 -3.089  1.538  0.000
 -1.976  0.680  0.000
 -0.665  1.171  0.000
  0.395  0.284  0.000
  0.172 -1.111 -0.001
 -1.117 -1.608 -0.001
 -2.201 -0.724 -0.001
 -3.534 -1.183  0.004
  1.402 -1.747 -0.001
  2.427 -0.812  0.000
  3.811 -0.947  0.000
  4.616  0.173  0.000
  4.055  1.445  0.001
  2.680  1.596  0.000
  1.861  0.470  0.000
a1aaa2a(a1)AA[a+]1a2[aH]a2aaaaa12
  4.369  0.275  0.068
  3.747  1.506  0.188
  2.369  1.595  0.141
  1.617  0.443 -0.028
  2.244 -0.809 -0.176
  3.629 -0.877 -0.114
  1.483 -1.950 -0.387
  0.203 -1.970  0.322
 -0.513 -0.703  0.131
  0.141  0.446 -0.022
 -0.738  1.477 -0.125
 -1.997  0.935 -0.080
 -3.264  1.502 -0.161
 -4.344  0.638 -0.080
 -4.180 -0.728  0.076
 -2.942 -1.313  0.160
 -1.827 -0.465  0.081
A1AA2=A(A1)a1aaa3AA[AH2+]Aa3a1AA2
  4.468  0.638  0.362
  4.095 -0.792 -0.086
  2.582 -0.828 -0.071
  2.087  0.435 -0.052
  3.215  1.441 -0.052
  0.634  0.614 -0.034
  0.065  1.892 -0.015
 -1.292  2.028  0.005
 -2.120  0.904  0.007
 -3.468  1.079  0.032
 -4.279 -0.041 -0.329
 -3.806 -1.211  0.439
 -2.456 -1.589 -0.019
 -1.573 -0.367 -0.015
 -0.194 -0.524 -0.036
  0.360 -1.755 -0.057
  1.690 -1.925 -0.074
A1AAA2(AA1)Aa1aaaaa1[A@H]1AA=AA21
  3.694  0.802  0.620
  2.639  0.681  1.636
  1.370  1.363  1.113
  1.008  0.782 -0.252
  2.140  1.033 -1.246
  3.415  0.344 -0.748
 -0.204  1.368 -0.730
 -1.405  0.879 -0.327
 -2.536  1.642 -0.615
 -3.790  1.200 -0.255
 -3.939 -0.010  0.398
 -2.823 -0.769  0.694
 -1.557 -0.313  0.356
 -0.362 -1.167  0.690
 -0.513 -2.614  0.201
  0.728 -2.840 -0.639
  1.377 -1.725 -0.759
  0.760 -0.658 -0.131
a1aaa2A=A3a4aaaaa4[AH+]A[A+]3a2a1
  4.228  0.651 -0.060
  4.324 -0.724  0.071
  3.215 -1.532  0.125
  1.965 -0.907  0.041
  0.713 -1.400  0.071
 -0.140 -0.419 -0.030
 -1.617 -0.443 -0.020
 -2.351 -1.615 -0.117
 -3.732 -1.554 -0.119
 -4.376 -0.331 -0.029
 -3.653  0.842  0.083
 -2.269  0.800  0.096
 -1.542  2.022  0.278
 -0.163  2.059 -0.341
  0.523  0.751  0.194
  1.865  0.503 -0.097
  3.006  1.298 -0.148
A1A[A@H]2A[AH+]3AAA[AH+]3[A@H]2A1
 -2.679  0.500 -0.149
 -2.374 -0.763  0.174
 -0.923 -0.836  0.591
 -0.126 -1.620 -0.474
  1.051 -0.756 -0.670
  2.016 -0.929  0.428
  2.732  0.438  0.489
  1.768  1.411 -0.218
  0.613  0.573 -0.588
 -0.417  0.623  0.454
 -1.663  1.363 -0.033
A1AAA2=AA3=A(A[A@H]2A1)Aa1aaaaa31
  4.283  0.402  0.716
  3.370  1.608  0.960
  2.447  1.782 -0.250
  1.641  0.523 -0.459
  0.411  0.642 -0.997
 -0.421 -0.363 -0.917
 -0.130 -1.607 -0.092
  1.307 -2.020 -0.410
  2.150 -0.690 -0.111
  3.430 -0.811  0.455
 -1.396 -1.881  0.676
 -2.241 -0.695  0.530
 -3.457 -0.395  1.151
 -4.022  0.842  0.871
 -3.422  1.746  0.015
 -2.225  1.468 -0.628
 -1.727 -0.554 -1.518
[AH2+]1A[A@@H]2AA[A@H](A1)[AH2+]2
 -1.484  0.002  0.604
 -1.104 -1.213 -0.153
  0.409 -1.166 -0.422
  1.109 -0.778  0.902
  1.114  0.765  0.906
  0.416  1.164 -0.416
 -1.097  1.219 -0.146
  0.637  0.006 -1.273
A1AAA2=A(A1)[A@H]1AAA[A@@H](A2)A1
 -3.002  0.675 -0.236
 -2.895 -0.490  0.759
 -1.881 -1.479  0.199
 -0.585 -0.791 -0.182
 -0.501  0.492 -0.357
 -1.679  1.430 -0.201
  0.803  1.180 -0.722
  1.449  1.664  0.585
  1.575  0.461  1.527
  2.463 -0.599  0.877
  1.913 -1.011 -0.480
  0.586 -1.731 -0.367
  1.754  0.198 -1.403
a1aaa2AAa3a(aaa4aa5AAAa5aa34)a2a1
 -4.985 -1.019 -0.172
 -5.411  0.310 -0.101
 -4.493  1.334  0.019
 -3.131  1.035  0.069
 -2.118  2.079  0.253
 -0.819  1.740  0.403
 -0.346  0.494  0.083
 -1.251 -0.577 -0.019
 -0.807 -1.834 -0.058
  0.437 -2.137  0.023
  1.385 -1.195  0.084
  2.735 -1.535  0.247
  3.700 -0.585  0.061
  5.061 -0.654  0.141
  5.500  0.713  0.274
  4.488  1.458 -0.432
  3.342  0.732 -0.273
  2.027  1.093 -0.367
  1.019  0.173 -0.072
 -2.699 -0.305 -0.030
 -3.636 -1.326 -0.139
A1A=A[A@@H]2[A@@H](A1)Aa1aaaaa21
  3.393 -0.060  0.104
  2.866  1.216 -0.389
  1.565  1.508 -0.214
  0.766  0.432  0.464
  1.133 -0.883 -0.296
  2.507 -1.289  0.198
  0.021 -1.700  0.046
 -1.082 -0.879  0.017
 -2.418 -1.185 -0.199
 -3.370 -0.186 -0.201
 -2.999  1.131  0.003
 -1.671  1.445  0.227
 -0.717  0.454  0.239
a1aaa2aa3a4aaaa5aaaa(Aa3a2a1)a45
  4.663 -1.145 -0.001
  5.019  0.210 -0.001
  4.060  1.178 -0.001
  2.704  0.824  0.000
  1.565  1.541  0.000
  0.523  0.738  0.001
 -0.922  1.035  0.000
 -1.393  2.340  0.000
 -2.756  2.596 -0.001
 -3.681  1.557  0.000
 -3.229  0.217  0.000
 -4.130 -0.873  0.001
 -3.636 -2.172 -0.005
 -2.270 -2.419  0.001
 -1.365 -1.368  0.001
  0.090 -1.602  0.001
  0.953 -0.567  0.001
  2.341 -0.537  0.000
  3.317 -1.515  0.000
 -1.844 -0.038  0.001
a1aaa2a(a1)AA1(AAAA1)A1=A2A=AAA1
  3.683 -1.189  0.008
  3.758  0.101  0.503
  2.639  0.910  0.498
  1.437  0.422 -0.006
  1.364 -0.881 -0.499
  2.490 -1.679 -0.493
  0.061 -1.406 -1.042
 -1.105 -0.850 -0.226
 -1.099 -1.470  1.180
 -2.433 -2.231  1.329
 -2.862 -2.536 -0.128
 -2.437 -1.253 -0.886
 -1.019  0.646 -0.127
  0.220  1.265 -0.029
  0.297  2.597  0.051
 -0.793  3.339  0.044
 -2.034  2.780 -0.045
 -2.172  1.439 -0.133
A1AAA2=Aa3aaa4aaaaa4a3A[A@@H]2A1
  4.494  1.295  0.143
  4.666 -0.053 -0.564
  3.774 -1.090  0.124
  2.341 -0.611  0.091
  1.381 -1.492  0.069
  0.050 -1.214  0.040
 -0.882 -2.274  0.022
 -2.216 -2.031 -0.005
 -2.698 -0.709 -0.018
 -4.075 -0.437 -0.045
 -4.508  0.854 -0.058
 -3.604  1.915 -0.043
 -2.262  1.690 -0.016
 -1.776  0.371 -0.002
 -0.406  0.097  0.028
  0.616  1.212  0.050
  2.069  0.775  0.084
  3.042  1.694  0.107
A1AA[A@H]2[A@H]3AAA[A@]2(AA1)AA3
  2.764  0.160 -0.426
  2.256  1.360  0.388
  0.842  1.548  0.207
 -0.009  0.453  0.816
 -1.485  0.819  0.886
 -2.076  1.251 -0.384
 -1.718  0.328 -1.504
 -0.471 -0.240 -1.401
 -0.135 -0.701 -0.120
  0.988 -1.719 -0.107
  2.421 -1.152  0.130
 -1.280 -1.461  0.370
 -2.091 -0.641  1.144
[AH2+]1AA[a+]2a(A1)[aH]a1aaaaa21
 -3.341  0.101 -0.383
 -2.970 -1.097  0.399
 -1.578 -1.558 -0.044
 -0.668 -0.404 -0.011
 -1.073  0.842  0.032
 -2.527  1.257  0.053
 -0.002  1.685  0.053
  1.124  0.909  0.023
  2.480  1.217  0.026
  3.367  0.146 -0.013
  2.924 -1.172 -0.054
  1.591 -1.494 -0.058
  0.677 -0.434 -0.019
A1AAa2aa3=[A+]a4aaaaa4[a+]3aa2A1
  4.340 -1.091 -0.376
  4.592  0.191  0.427
  3.592  1.251 -0.032
  2.190  0.703 -0.005
  1.130  1.617 -0.026
 -0.246  1.115 -0.010
 -1.411  1.738 -0.023
 -2.413  0.827  0.004
 -3.809  0.938  0.007
 -4.580 -0.189  0.039
 -3.996 -1.447  0.068
 -2.623 -1.580  0.066
 -1.822 -0.448  0.034
 -0.479 -0.178 -0.321
  0.608 -1.100  0.045
  1.918 -0.653  0.035
  3.011 -1.691  0.076
a1aaa2AA3AAa4aa5AAAa5aa4A3=Aa2a1
  4.763 -1.985  0.161
  5.381 -0.762  0.361
  4.651  0.418  0.237
  3.305  0.364 -0.074
  2.505  1.624 -0.230
  1.087  1.402  0.054
  0.326  2.530  0.602
 -1.003  2.669 -0.124
 -1.735  1.354 -0.099
 -3.120  1.381 -0.129
 -3.794  0.168 -0.063
 -5.115 -0.100 -0.107
 -5.259 -1.456  0.360
 -3.969 -2.058  0.137
 -3.086 -1.038  0.065
 -1.701 -1.060  0.095
 -1.012  0.151 -0.061
  0.456  0.208 -0.202
  1.220 -0.896 -0.562
  2.682 -0.867 -0.265
  3.417 -2.043 -0.153
A1A[A@H]2AA3AA=AA=A3[A@@H](A1)A2
  1.522 -0.430 -1.467
  2.372  0.608 -0.876
  1.850  1.027  0.491
  0.507  1.731  0.388
 -0.589  0.799  0.120
 -1.735  1.322 -0.381
 -2.899  0.544 -0.459
 -2.847 -0.769 -0.095
 -1.627 -1.304  0.336
 -0.517 -0.523  0.396
  0.796 -1.198  0.727
  1.451 -1.616 -0.599
  1.720 -0.187  1.415
A1A[A@H]2A[AH+]a3aaaaa3[A@@H]2A1
  3.110 -1.121  0.032
  3.091  0.419  0.216
  1.601  0.726  0.388
  1.093  1.995 -0.276
 -0.406  2.083 -0.040
 -1.109  0.822 -0.041
 -2.485  0.885  0.142
 -3.236 -0.272  0.192
 -2.618 -1.508  0.059
 -1.246 -1.577 -0.130
 -0.493 -0.423 -0.186
  0.975 -0.458 -0.402
  1.729 -1.571  0.051
A1AAA2Aa3[aH]a4aaaaa4a3A[A@H]2A1
 -4.239 -1.084  0.197
 -4.359  0.181  0.903
 -3.203  1.087  0.631
 -2.163  0.772 -0.144
 -1.122  1.791 -0.397
  0.221  1.119 -0.229
  1.440  1.735 -0.152
  2.423  0.800 -0.004
  3.807  0.909  0.119
  4.519 -0.270  0.256
  3.901 -1.509  0.272
  2.540 -1.648  0.152
  1.796 -0.473  0.013
  0.376 -0.221 -0.133
 -0.751 -1.221 -0.172
 -1.996 -0.543 -0.761
 -3.190 -1.418 -0.552
A1A[A@H]2A[A@@H]1[A@@H]1A[A@H]21
  1.552  0.804 -0.473
  1.549 -0.784 -0.472
  0.269 -1.194  0.317
  0.237 -0.025  1.384
  0.283  1.163  0.359
 -0.912  0.789 -0.570
 -2.066  0.004  0.057
 -0.913 -0.757 -0.601
A1AA=A2Aa3aaa4aaaaa4a3A[A@@H]2A1
 -4.011  1.470  0.622
 -4.608  0.060  0.551
 -3.498 -0.943  0.415
 -2.362 -0.697 -0.176
 -1.386 -1.700 -0.257
 -0.044 -1.316 -0.124
  0.931 -2.321 -0.034
  2.250 -2.015  0.066
  2.654 -0.669  0.080
  4.012 -0.318  0.174
  4.369  0.995  0.185
  3.408  2.001  0.105
  2.084  1.699  0.014
  1.678  0.353 -0.001
  0.314  0.012 -0.096
 -0.703  1.122 -0.153
 -2.001  0.631 -0.797
 -3.093  1.639 -0.568
A1AAA2=A(A1)AA1=Aa3aaaaa3[A+]1A2
 -4.561  0.318 -0.283
 -4.405 -1.059  0.370
 -3.012 -1.565  0.115
 -1.933 -0.681 -0.077
 -2.113  0.655 -0.011
 -3.476  1.241  0.277
 -1.076  1.537 -0.196
  0.218  1.049 -0.132
  1.336  1.709 -0.001
  2.366  0.840  0.028
  3.747  1.033  0.154
  4.542 -0.099  0.149
  4.008 -1.370  0.024
  2.645 -1.585 -0.103
  1.824 -0.464 -0.100
  0.474 -0.264  0.152
 -0.583 -1.300 -0.360
A1Aa2aa3AA4(Aa3aa2A1)Aa1aaaaa1A4
 -5.792  0.867  0.489
 -4.878  1.415 -0.628
 -3.559  0.693 -0.451
 -2.300  0.991 -0.942
 -1.223  0.175 -0.647
  0.233  0.281 -1.059
  0.979 -0.658 -0.110
 -0.084 -1.667  0.325
 -1.405 -0.944  0.146
 -2.664 -1.241  0.636
 -3.741 -0.426  0.340
 -5.195 -0.533  0.747
  2.175 -1.331 -0.783
  3.370 -0.484 -0.389
  4.646 -0.432 -0.920
  5.585  0.433 -0.391
  5.249  1.248  0.673
  3.977  1.193  1.210
  3.034  0.331  0.678
  1.591  0.087  1.077
A1A[A@H]2[A@@H]3AA[A@H]2[A@H]1A3
 -2.021  0.403 -0.160
 -1.623 -0.976  0.414
 -0.117 -0.895  0.735
  0.700 -0.933 -0.602
  1.958 -0.321 -0.199
  1.618  0.772  0.672
  0.100  0.657  0.954
 -0.639  1.112 -0.356
  0.026  0.185 -1.456
A1AAA2=A(A1)[AH+]a1aaaaa1[AH+]A2
 -3.258 -1.294 -0.651
 -3.873  0.107 -0.542
 -2.762  1.114 -0.518
 -1.475  0.807 -0.015
 -1.218 -0.413  0.486
 -2.304 -1.475  0.528
 -0.023 -0.854  1.088
  1.211 -0.577  0.394
  2.010 -1.609 -0.066
  3.248 -1.317 -0.614
  3.682 -0.006 -0.696
  2.876  1.028 -0.253
  1.628  0.740  0.275
  0.754  1.796  0.691
 -0.494  1.951 -0.109
A1=A[A@@H]2Aa3aaaaa3A[A@@H]2A=A1
  3.529 -0.334 -0.352
  2.965 -0.730  0.804
  1.512 -0.381  1.044
  0.487 -1.548  0.096
 -1.084 -0.753  0.013
 -2.202 -1.500 -0.340
 -3.442 -0.899 -0.425
 -3.574  0.452 -0.162
 -2.470  1.201  0.193
 -1.215  0.604  0.290
 -0.140  1.390  0.663
  1.255  1.028  0.489
  1.646  1.064 -0.963
  2.735  0.402 -1.352
A1A[A@H]2A[A@@H]3A=A[A@@]2(A1)A3
  2.347  0.176  0.224
  1.774 -0.995 -0.155
  0.415 -0.719 -0.732
 -0.715 -1.617 -0.196
 -1.557 -0.604  0.645
 -2.132  0.422 -0.339
 -1.121  1.207 -0.731
  0.059  0.641 -0.026
  1.399  1.303  0.060
 -0.472  0.189  1.249
A1AA[A@]23AAA[A@H](AA2)[A@@H]3A1
 -2.633  0.572 -0.501
 -2.529 -0.697  0.350
 -1.319 -1.505 -0.122
 -0.047 -0.699  0.007
  1.074 -1.412 -0.534
  2.337 -0.814 -0.227
  2.339  0.659 -0.645
  1.092  1.338 -0.046
  0.954  0.820  1.383
  0.251 -0.337  1.360
 -0.134  0.654 -0.737
 -1.380  1.418 -0.284
A1AA2Aa3[aH]a4aaaaa4a3A[A@@H]2A1
  4.194  0.521 -0.542
  3.598 -0.679 -0.580
  2.444 -0.689  0.091
  1.455 -1.765  0.231
  0.094 -1.107  0.128
 -1.113 -1.750  0.057
 -2.120 -0.832 -0.020
 -3.505 -0.968 -0.102
 -4.245  0.199 -0.171
 -3.655  1.452 -0.150
 -2.294  1.616 -0.064
 -1.521  0.453  0.001
 -0.090  0.230  0.094
  0.999  1.272  0.136
  2.279  0.648  0.702
  3.486  1.406  0.189
a1aaa2Aa3aaa4Aa5aaaaa5Aa4a3Aa2a1
 -5.021 -2.004 -0.001
 -5.675 -0.785 -0.000
 -4.957  0.396 -0.000
 -3.564  0.361  0.001
 -2.788  1.618  0.001
 -1.321  1.572 -0.000
 -0.578  2.758 -0.000
  0.813  2.710 -0.000
  1.475  1.498 -0.000
  2.831  1.472 -0.001
  3.508  0.296 -0.000
  4.895  0.296 -0.000
  5.587 -0.902  0.001
  4.901 -2.103  0.001
  3.518 -2.112 -0.000
  2.819 -0.915 -0.000
  1.418 -0.917 -0.000
  0.745  0.296 -0.000
 -0.650  0.326 -0.000
 -1.422 -0.924 -0.000
 -2.899 -0.878 -0.000
 -3.639 -2.058 -0.001
a1aaa2AA[A@H]3AAa4aaaaa4A3=Aa2a1
 -3.843 -1.866  0.856
 -4.626 -1.056  0.048
 -4.060  0.013 -0.610
 -2.697  0.298 -0.462
 -2.161  1.887 -0.997
 -0.945  2.435  0.217
  0.323  1.675  0.202
  1.427  2.175  1.118
  2.692  1.788  0.570
  2.865  0.520  0.124
  4.154  0.029 -0.049
  4.350 -1.251 -0.528
  3.272 -2.066 -0.844
  1.982 -1.600 -0.674
  1.781 -0.312 -0.188
  0.402  0.217  0.018
 -0.553 -0.606  0.091
 -1.886 -0.619  0.187
 -2.486 -1.659  0.920
A1A[A@@H]2AA3AA=AA=A3[A@H](A1)A2
 -1.655 -0.489 -1.409
 -2.375  0.658 -0.877
 -1.826  1.061  0.485
 -0.477  1.746  0.360
  0.608  0.801  0.098
  1.765  1.314 -0.389
  2.922  0.526 -0.459
  2.854 -0.788 -0.097
  1.623 -1.313  0.311
  0.519 -0.522  0.370
 -0.788 -1.178  0.749
 -1.460 -1.665 -0.547
 -1.710 -0.150  1.411
A1AAA2(AA1)Aa1aaaaa1A1AAA[A@H]21
  3.701 -0.969 -0.697
  3.523 -0.957  0.633
  2.322 -0.729  1.185
  1.102 -0.471  0.349
  1.438 -0.515 -1.114
  2.685 -0.754 -1.546
  0.033 -1.526  0.662
 -1.342 -1.056  0.262
 -2.388 -1.962  0.336
 -3.677 -1.577  0.024
 -3.936 -0.277 -0.368
 -2.902  0.632 -0.455
 -1.600  0.248 -0.151
 -0.568  1.146 -0.286
 -0.845  2.577 -0.210
  0.487  3.243  0.216
  1.469  2.061  0.452
  0.505  0.888  0.705
a1aaa2aa3a(aa2a1)a1aaaa2aaaa3a12
  4.959 -0.768  0.003
  5.011  0.615  0.010
  3.838  1.362  0.008
  2.619  0.729 -0.000
  1.407  1.479 -0.003
  0.172  0.754 -0.005
  0.216 -0.670 -0.006
  1.368 -1.304 -0.008
  2.551 -0.678 -0.004
  3.745 -1.422 -0.003
 -1.179 -1.167 -0.002
 -1.841 -2.385  0.001
 -3.235 -2.410  0.005
 -4.005 -1.277  0.006
 -3.368 -0.025  0.003
 -4.009  1.227  0.004
 -3.248  2.384 -0.000
 -1.863  2.397 -0.003
 -1.158  1.178 -0.004
 -1.974 -0.027 -0.001
A1[AH2+]Aa2a(A1)a1aaaaa1a1aaaa21
 -3.180 -1.477  0.376
 -3.578 -0.280 -0.393
 -2.775  0.876  0.045
 -1.313  0.505  0.023
 -0.926 -0.799  0.009
 -1.840 -1.805  0.004
  0.451 -1.128 -0.005
  0.866 -2.470 -0.021
  2.195 -2.766 -0.031
  3.154 -1.756 -0.034
  2.787 -0.444 -0.023
  1.426 -0.103 -0.008
  1.011  1.245  0.003
  1.681  2.415  0.003
  0.842  3.456  0.016
 -0.444  3.005  0.026
 -0.351  1.531  0.018
a1aaa2A3a4aaaaa4A(a2a1)a1aaaaa31
  1.675  3.361 -0.692
  1.675  3.362  0.691
  1.141  2.290  1.395
  0.618  1.239  0.697
  0.002 -0.000  1.345
 -1.380 -0.085  0.697
 -2.555 -0.157  1.397
 -3.755 -0.231  0.691
 -3.755 -0.231 -0.690
 -2.556 -0.156 -1.397
 -1.380 -0.084 -0.696
  0.001 -0.000 -1.345
  0.618  1.239 -0.697
  1.141  2.290 -1.395
  0.766 -1.154 -0.697
  1.414 -2.133 -1.395
  2.072 -3.133 -0.691
  2.076 -3.130  0.691
  1.415 -2.132  1.395
  0.766 -1.154  0.697
a1aaa2a(a1)AA[A@]12A=AAa2aaaaa12
 -3.656  0.381 -1.281
 -2.684 -0.257 -2.025
 -1.454 -0.596 -1.470
 -1.253 -0.267 -0.147
 -2.231  0.380  0.619
 -3.461  0.715  0.051
 -1.772  0.591  1.907
 -0.518  0.123  2.080
 -0.079 -0.474  0.759
  0.217 -1.935  0.929
  1.295 -2.505  0.338
  2.140 -1.794 -0.432
  2.183 -0.443 -0.325
  3.298  0.242 -0.788
  3.356  1.624 -0.686
  2.295  2.321 -0.120
  1.187  1.637  0.340
  1.130  0.257  0.245
A1A=AA2=A(A1)Aa1a(aaa3aaaaa13)A2
 -4.284 -1.266 -0.298
 -4.546  0.072 -0.335
 -3.598  0.962 -0.141
 -2.336  0.590  0.115
 -2.019 -0.753  0.163
 -3.030 -1.701 -0.051
 -0.613 -1.202  0.442
  0.354 -0.069  0.226
 -0.077  1.224  0.175
  0.836  2.271 -0.025
  2.165  2.030 -0.170
  2.642  0.709 -0.120
  4.010  0.420 -0.262
  4.433 -0.873 -0.212
  3.530 -1.917 -0.021
  2.199 -1.675  0.123
  1.724 -0.352  0.078
 -1.391  1.529  0.318
a1aaa2AAA3=A(A=a4[aH]aaa4A3)a2a1
 -3.247 -1.990 -0.193
 -4.172 -0.980  0.019
 -3.756  0.324  0.208
 -2.406  0.628  0.187
 -1.971  1.900  0.373
 -0.793  2.307 -0.326
  0.284  1.272 -0.181
 -0.030 -0.033 -0.050
  0.932 -0.981  0.068
  2.222 -0.727  0.072
  3.316 -1.545  0.182
  4.444 -0.761  0.129
  4.097  0.478 -0.006
  2.704  0.544 -0.047
  1.748  1.653 -0.184
 -1.471 -0.392 -0.029
 -1.895 -1.701 -0.218
A1=AAA2=A(A1)AA1=A(A2)Aa2aaaaa12
  4.213  1.147 -0.226
  4.521 -0.132 -0.288
  3.578 -1.074 -0.141
  2.234 -0.696  0.082
  1.929  0.626  0.139
  2.933  1.551 -0.013
  0.639  1.077  0.344
 -0.398  0.184  0.195
 -0.180 -1.170  0.143
  1.195 -1.775  0.250
 -1.412 -1.843 -0.017
 -2.476 -0.816 -0.069
 -3.846 -0.917 -0.213
 -4.571  0.280 -0.221
 -3.953  1.502 -0.092
 -2.568  1.618  0.055
 -1.836  0.442  0.065
a1aaa2Aa3aaaa4[aH]a[a+](a2a1)a34
  3.637 -0.793 -0.105
  3.852  0.569  0.047
  2.786  1.438  0.106
  1.481  0.947  0.011
  0.338  1.890  0.074
 -1.003  1.297 -0.031
 -2.202  2.018  0.006
 -3.407  1.317 -0.108
 -3.450 -0.054 -0.255
 -2.262 -0.791 -0.294
 -1.556 -2.543  0.409
 -0.580 -2.180 -0.387
 -0.117 -0.949  0.103
  1.265 -0.433 -0.143
  2.357 -1.292 -0.205
 -1.137 -0.434  0.767
A1A[A@H]2Aa3aa4AAAa4aa3A[A@H]2A1
  4.019 -0.318  0.926
  3.805 -0.995 -0.215
  2.531 -0.463 -0.883
  1.397 -1.299 -0.291
  0.083 -0.582 -0.215
 -1.056 -1.383 -0.087
 -2.287 -0.756  0.011
 -3.527 -1.277  0.144
 -4.356 -0.188  0.599
 -3.686  0.992  0.107
 -2.385  0.644 -0.016
 -1.254  1.430 -0.153
 -0.018  0.788 -0.261
  1.188  1.668 -0.438
  2.494  0.967 -0.319
  3.051  0.768  1.091
a1aaa2a(a1)A[A@@H]1AAAa3aaaa2a13
  4.012  0.623 -0.057
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  1.656  0.951  0.225
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  0.486  1.848  0.534
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a1aaa2aa3aaa4aaaa5aaa(a2a1)a3a45
  4.332  1.225 -0.001
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  1.493 -1.920  0.000
  0.120 -1.622  0.000
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 -2.170 -2.369 -0.001
 -2.636 -0.987 -0.001
 -3.997 -0.675  0.003
 -4.408  0.646 -0.002
 -3.498  1.683 -0.001
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  0.164  2.158  0.000
  0.618  0.826  0.001
  2.048  0.514  0.000
  3.004  1.537 -0.001
 -0.316 -0.228  0.000
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A1AAAa2aaaaa2AAAAAAAa2aaaaa2AAA1
  0.039 -2.537  0.098
  1.250 -2.603  0.854
  2.447 -2.553 -0.098
  2.615 -1.219 -0.582
  3.795 -0.606 -0.297
  4.993 -1.223 -0.622
  6.192 -0.602 -0.327
  6.200  0.640  0.281
  5.009  1.264  0.602
  3.803  0.644  0.314
  2.630  1.257  0.629
  2.380  2.526  0.020
  1.143  2.426 -0.875
 -0.033  2.546 -0.074
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 -2.375 -2.518  0.009
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A1A[A@@H]2A[AH+]a3aaaaa3[A@H]2A1
  3.151 -1.162 -0.305
  3.102  0.381 -0.122
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  1.096  1.988  0.293
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A1AAA2=A(A1)a1a(=AA2)aaa2aaaaa12
  2.510 -2.005 -1.045
  3.710 -1.695 -0.144
  3.600 -0.266  0.321
  2.386  0.427  0.256
  1.203 -0.207  0.060
  1.231 -1.684 -0.263
  0.003  0.453  0.085
 -0.070  1.832 -0.009
  1.058  2.627  0.154
  2.381  1.935  0.400
 -1.217  2.468 -0.301
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A1AA[a+]2a(=[A+]1)[aH+]a1aaaaa21
  3.408 -0.117 -0.196
  2.932  1.133  0.544
  1.600  1.608 -0.056
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  1.129 -0.849 -0.078
  2.411 -1.239 -0.121
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a1aaa2AA[A@@H]3Aa4aaaaa4A3=Aa2a1
 -3.820  1.898 -0.597
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  0.456 -1.420 -0.407
  1.739 -1.832 -0.646
  2.672 -0.777 -0.268
  4.066 -0.721 -0.300
  4.658  0.448  0.165
  3.916  1.510  0.640
  2.524  1.479  0.672
  1.916  0.325  0.202
  0.492 -0.039  0.041
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 -2.452  1.797 -0.601
a1aaa2a(a1)Aa1a3a2aaaa3a2aaaaa12
 -4.313  1.647 -0.002
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 -1.944  1.194  0.005
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  0.469  0.768  0.006
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  1.157 -2.722  0.001
  1.333 -1.341  0.002
  2.441 -0.374 -0.000
  3.827 -0.500 -0.004
  4.622  0.626 -0.006
  4.047  1.887 -0.005
  2.675  2.029 -0.001
  1.855  0.908  0.002
a1aaa2A=A[A@]3(Aa2a1)Aa1aaaaa1A3
  3.645 -1.880  0.424
  4.393 -0.969 -0.301
  3.873  0.273 -0.608
  2.590  0.604 -0.185
  1.998  1.925 -0.490
  0.680  2.067 -0.346
 -0.151  0.900  0.101
  0.581  0.023  0.947
  1.833 -0.321  0.547
  2.368 -1.560  0.849
 -0.683  0.131 -1.128
 -2.072 -0.258 -0.699
 -2.939 -1.186 -1.242
 -4.170 -1.343 -0.616
 -4.511 -0.603  0.499
 -3.648  0.332  1.048
 -2.409  0.501  0.427
 -1.379  1.367  0.774
a1aaa2[aH]a3a(aaa4[a+]aaa34)a2a1
 -3.931 -0.841 -0.002
 -4.146  0.528 -0.000
 -3.077  1.400 -0.000
 -1.779  0.904 -0.000
 -0.532  1.514 -0.000
  0.420  0.541  0.008
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  0.557 -1.826 -0.001
  1.856 -1.835 -0.000
  2.560 -0.679  0.001
  3.846 -0.361  0.001
  4.008  0.962 -0.005
  2.801  1.598 -0.003
  1.816  0.589  0.004
 -1.564 -0.475 -0.001
 -2.646 -1.344 -0.001
a1aaa2AA[A@@]3(AAa4aaaaa34)Aa2a1
 -3.560  1.083 -1.158
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 -3.222  0.319  1.093
 -2.074 -0.356  0.684
 -1.258 -1.139  1.629
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  0.539 -1.168 -0.036
  1.504 -2.264 -0.518
  2.851 -1.585 -0.646
  2.687 -0.185 -0.264
  3.658  0.831 -0.226
  3.240  2.087  0.177
  1.928  2.338  0.526
  0.956  1.345  0.493
  1.355  0.081  0.094
 -0.521 -0.984 -1.033
 -1.674 -0.301 -0.663
 -2.426  0.416 -1.578
A1AAA2=AA3=AAAA[A@@H]3A[A@@H]2A1
  3.675 -0.753  0.151
  3.509  0.686  0.652
  2.495  1.396 -0.233
  1.183  0.647 -0.231
  0.043  1.379 -0.436
 -1.193  0.739 -0.288
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 -3.560  0.790  0.459
 -3.415 -0.715  0.716
 -2.598 -1.295 -0.416
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 -0.153 -1.462 -0.001
  1.145 -0.688 -0.034
  2.329 -1.424  0.150
a1aaa2aaa3Aa4aaa5aaaaa5a4Aa3a2a1
  4.072 -2.398  0.059
  5.173 -1.582  0.317
  5.043 -0.230  0.382
  3.778  0.358  0.184
  3.609  1.746  0.243
  2.352  2.297  0.042
  1.232  1.475 -0.225
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 -2.350  2.282  0.046
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 -2.659 -0.478 -0.080
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  0.001 -0.938 -0.593
  1.387  0.103 -0.279
  2.658 -0.473 -0.079
  2.834 -1.866 -0.137
A1AA[A@H]2[A@@H](A1)AAA1=A2AAAA1
  3.442  0.161  0.419
  2.733  1.502  0.627
  1.231  1.258  0.774
  0.683  0.603 -0.498
  1.417 -0.701 -0.774
  2.923 -0.486 -0.851
  1.082 -1.668  0.367
 -0.387 -2.041  0.229
 -1.268 -0.820  0.040
 -0.800  0.345 -0.285
 -1.666  1.577 -0.464
 -3.126  1.209 -0.429
 -3.522  0.162  0.596
 -2.743 -1.101  0.250
A1A[A@@H]2A[A@H]1[A@H]1A[A@@H]21
  1.551 -0.773 -0.472
  1.550  0.773 -0.474
  0.279  1.167  0.338
  0.232  0.002  1.388
  0.281 -1.165  0.339
 -0.912 -0.773 -0.586
 -2.068 -0.001  0.054
 -0.913  0.771 -0.587
A1=A[A@@H]2[A@@H](A1)AAa1aaaaa21
  2.997 -1.207  0.247
  1.775 -1.625 -0.063
  0.953 -0.447 -0.440
  1.614  0.701  0.379
  3.074  0.316  0.130
  1.138  1.988 -0.272
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 -0.505 -0.399 -0.200
A1AAa2a(A1)aa1aaa3aaaa4aaa2a1a34
  4.743 -0.072  0.421
  4.370  1.168 -0.400
  2.981  1.630  0.032
  2.004  0.483  0.001
  2.406 -0.835 -0.015
  3.861 -1.232 -0.033
  1.474 -1.866 -0.025
  0.107 -1.594 -0.020
 -0.865 -2.625 -0.030
 -2.185 -2.334 -0.024
 -2.634 -0.991 -0.007
 -3.993 -0.668  0.002
 -4.391  0.655  0.019
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  0.191  2.142  0.016
  0.636  0.797  0.002
 -0.313 -0.246 -0.006
 -1.686  0.057  0.001
a1aaa2a(a1)a1AAA[A@@H]3AAAa2a13
 -3.597 -0.740  0.191
 -3.638  0.637  0.041
 -2.500  1.387 -0.111
 -1.279  0.704 -0.116
 -1.233 -0.714  0.037
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  0.091 -1.112  0.021
  0.685 -2.446  0.191
  2.127 -2.432 -0.325
  2.837 -1.226  0.131
  2.347  0.077 -0.366
  2.855  1.218  0.498
  2.019  2.476  0.486
  0.771  2.464 -0.387
  0.086  1.132 -0.252
  0.841  0.015 -0.220
A1=A[A@H]2[A@@H](A1)AAa1aaaaa21
  2.810  0.957  0.751
  1.576  1.379  0.619
  0.911  0.694 -0.550
  1.734 -0.594 -0.750
  3.135 -0.074 -0.313
  1.302 -1.652  0.270
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A1=AA2=Aa3a(aaa4aaaaa34)AA2=AA1
 -4.194  1.477  0.002
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 -0.619  1.011 -0.003
  0.284  0.033 -0.004
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  0.840 -2.337 -0.001
  2.193 -2.066 -0.002
  2.663 -0.681 -0.000
  4.029 -0.377  0.004
  4.432  0.928  0.007
  3.503  1.961  0.006
  2.152  1.691 -0.008
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A1[AH2+]Aa2aa3a(AAa4aaaa34)a2A1
 -3.976  0.952 -0.424
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  0.606 -0.594 -0.010
 -0.161  0.567  0.013
  0.586  1.845  0.040
  1.929  1.832  0.042
  2.641  0.643  0.021
  3.930  0.398  0.019
  4.109 -0.991 -0.008
  2.926 -1.553 -0.024
  1.982 -0.559 -0.006
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A1AAA2=Aa3aaa4aaaaa4a3A[A@H]2A1
  4.493 -1.295 -0.143
  4.665  0.051  0.566
  3.774  1.090 -0.121
  2.341  0.612 -0.090
  1.381  1.492 -0.068
  0.051  1.214 -0.041
 -0.883  2.274 -0.022
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  3.042 -1.693 -0.109
a1aaa2a(a1)a[a+]a1a2aaa2aaaaa12
 -4.561  0.090  0.370
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 -1.853 -0.403 -0.021
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 -3.727  1.145  0.127
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  0.400  0.583 -0.261
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  0.169 -1.850 -0.304
  1.518 -2.007 -0.299
  2.377 -0.896 -0.122
  3.768 -1.074 -0.080
  4.586 -0.019  0.249
  4.031  1.233  0.536
  2.669  1.435  0.439
  1.826  0.407  0.016
A1AAA2=A(A1)Aa1a(aaa3aaaaa13)A2
 -4.290  1.268 -0.305
 -4.574 -0.046 -0.349
 -3.619 -0.969 -0.142
 -2.324 -0.587  0.120
 -2.017  0.737  0.166
 -3.033  1.685 -0.053
 -0.614  1.196  0.448
  0.359  0.068  0.233
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  0.842 -2.272 -0.024
  2.169 -2.028 -0.176
  2.645 -0.706 -0.127
  4.011 -0.416 -0.281
  4.436  0.876 -0.223
  3.535  1.919 -0.015
  2.204  1.675  0.136
  1.728  0.354  0.082
 -1.385 -1.526  0.329
A1AAa2a(A1)aa1a2a2aaaa2a2aaaa12
  4.632  0.052 -0.387
  4.016  1.184  0.439
  2.582  1.445 -0.021
  1.813  0.127 -0.008
  2.469 -1.053  0.004
  3.952 -1.269  0.003
  1.191 -2.280  0.018
 -0.214 -1.195  0.008
  0.351  0.074 -0.004
 -0.605  1.210 -0.014
 -0.430  2.517 -0.024
 -1.614  3.125 -0.029
 -2.566  2.226 -0.021
 -1.943  0.968 -0.011
 -2.436 -0.324  0.000
 -3.652 -0.812  0.002
 -3.611 -2.097  0.014
 -2.366 -2.508  0.019
 -1.573 -1.392  0.010
A1=A[A@H]2Aa3aaaaa3A[A@@H]2A=A1
  3.764  0.560 -0.075
  2.704  1.345  0.110
  1.370  0.724  0.426
  0.018  1.824 -0.090
 -1.394  0.764 -0.037
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 -3.644 -0.850  0.038
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 -0.000 -1.250  0.062
  1.224 -0.583 -0.370
  2.426 -1.450 -0.114
  3.619 -0.901  0.042
A1A=Aa2aa3AAA[A+]4AAAa(a34)a2A1
  3.686  0.776 -0.062
  3.958 -0.669 -0.133
  2.891 -1.548 -0.103
  1.580 -1.016 -0.015
  0.473 -1.870  0.032
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  0.087  0.883  0.097
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  1.382  0.373  0.034
  2.423  1.234  0.022
A1AAa2a[a+]3a(=Aa4aaaaa34)aa2A1
 -4.517 -0.258 -0.452
 -4.395  1.064  0.317
 -3.020  1.633  0.030
 -1.884  0.700  0.039
 -0.586  1.180  0.021
  0.456  0.211 -0.316
  0.181 -1.056  0.045
  1.330 -1.713  0.045
  2.360 -0.835  0.029
  3.752 -0.989  0.025
  4.558  0.113  0.006
  4.013  1.389 -0.011
  2.646  1.566 -0.007
  1.809  0.459  0.014
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A1AA2Aa3[aH]a4aaaaa4a3A[A@H]2A1
  4.245  0.459  0.568
  3.592 -0.710  0.570
  2.444 -0.684 -0.107
  1.449 -1.760 -0.251
  0.089 -1.101 -0.133
 -1.117 -1.745 -0.055
 -2.124 -0.827  0.029
 -3.508 -0.964  0.127
 -4.249  0.203  0.194
 -3.659  1.457  0.167
 -2.299  1.621  0.072
 -1.526  0.458  0.003
 -0.096  0.235 -0.098
  0.994  1.277 -0.145
  2.270  0.650 -0.719
  3.497  1.433 -0.216
A1A=A[A@H]2[A@@H](A1)Aa1aaaaa21
  2.910  0.268 -0.790
  2.416 -1.108 -0.955
  1.409 -1.518 -0.198
  0.695 -0.694  0.820
  1.195  0.755  0.914
  2.661  0.902  0.546
  0.352  1.464 -0.010
 -0.838  0.828 -0.077
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 -3.144  0.450 -0.503
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 -1.819 -1.341  0.431
 -0.740 -0.484  0.398
A1AA[A@@H]2AAa3aaaaa3[AH+]A2=A1
 -2.982  1.323  1.000
 -3.614 -0.050  0.839
 -2.579 -1.060  0.389
 -1.780 -0.685 -0.837
 -0.639 -1.689 -1.079
  0.240 -1.709  0.114
  1.270 -0.755  0.109
  2.448 -1.131  0.763
  3.516 -0.265  0.850
  3.443  0.997  0.290
  2.292  1.383 -0.370
  1.219  0.511 -0.468
  0.075  0.933 -1.215
 -1.171  0.661 -0.589
 -1.742  1.529  0.203
A1=[A+]A[a+]2a(A1)[aH]a1aaaaa21
 -3.323  0.198 -0.141
 -3.047 -1.114 -0.147
 -1.620 -1.517  0.141
 -0.675 -0.397  0.081
 -1.066  0.866  0.063
 -2.410  1.211  0.090
  0.012  1.695  0.012
  1.130  0.897 -0.008
  2.487  1.190 -0.060
  3.363  0.116 -0.066
  2.917 -1.194 -0.023
  1.571 -1.510  0.028
  0.667 -0.441  0.036
[AH2+]1AAA2(AA1)A=AAa1a[aH]aa21
  3.344  0.146 -0.184
  2.746  0.587  1.078
  1.383 -0.034  1.304
  0.564 -0.418  0.097
  1.240 -0.331 -1.261
  2.470  0.564 -1.287
  0.104 -1.859  0.262
 -1.177 -2.257  0.140
 -2.201 -1.445 -0.184
 -1.977 -0.108 -0.083
 -2.846  0.862 -0.094
 -2.146  2.067  0.036
 -0.820  1.777  0.120
 -0.686  0.446  0.055
A1=[A+]A2([A+]=A1)[A+]=AA=[A+]2
 -2.194 -0.523  0.519
 -0.980 -0.883  0.878
  0.000  0.000 -0.003
 -0.972  0.894 -0.885
 -2.215  0.514 -0.507
  0.981  0.877  0.883
  2.194  0.515  0.524
  2.214 -0.512 -0.512
  0.970 -0.886 -0.893
a1aaa2a(a1)[AH+]Aa1a2aa2aaaaa12
 -4.377 -0.331 -0.020
 -3.733 -1.553 -0.124
 -2.352 -1.615 -0.121
 -1.618 -0.445 -0.008
 -2.269  0.797  0.123
 -3.654  0.839  0.108
 -1.542  2.016  0.321
 -0.163  2.061 -0.295
  0.536  0.783 -0.128
 -0.141 -0.421 -0.015
  0.712 -1.403  0.075
  1.964 -0.910  0.053
  3.214 -1.537  0.131
  4.322 -0.729  0.089
  4.227  0.648 -0.024
  3.006  1.296 -0.106
  1.865  0.501 -0.067
A1AAA2(AA1)Aa1aaaaa1A1=A2AAA=A1
  3.674  1.505  0.561
  3.445  0.965 -0.852
  2.596 -0.305 -0.782
  1.244  0.019 -0.139
  1.477  0.555  1.277
  2.325  1.826  1.208
  0.530  1.083 -0.971
 -0.882  1.272 -0.484
 -1.464  2.523 -0.503
 -2.778  2.682 -0.099
 -3.517  1.590  0.322
 -2.942  0.335  0.353
 -1.615  0.174 -0.032
 -0.968 -1.157  0.001
  0.414 -1.233 -0.066
  1.024 -2.497 -0.052
  0.237 -3.593  0.028
 -1.116 -3.459  0.118
 -1.693 -2.276  0.107
A1AAA2=AA3=AAAA[A@@H]3A[A@H]2A1
  3.676  0.753 -0.143
  3.512 -0.686 -0.647
  2.494 -1.398  0.232
  1.182 -0.647  0.227
  0.041 -1.380  0.429
 -1.195 -0.738  0.286
 -2.203 -1.389 -0.246
 -3.565 -0.790 -0.449
 -3.420  0.714 -0.712
 -2.597  1.298  0.415
 -1.255  0.694  0.730
 -0.152  1.461 -0.006
  1.145  0.688  0.031
  2.331  1.424 -0.147
a1aaa2aa3[aH]a4aaaaa4a3[a+]a2a1
 -4.263  1.131  0.000
 -4.538 -0.236  0.001
 -3.532 -1.152  0.001
 -2.195 -0.716  0.000
 -1.132 -1.634  0.000
  0.159 -1.139  0.000
  1.394 -1.766  0.001
  2.409 -0.825 -0.005
  3.795 -0.946  0.001
  4.587  0.182  0.001
  4.014  1.445  0.001
  2.643  1.586  0.000
  1.832  0.453  0.000
  0.368  0.258  0.000
 -0.648  1.103 -0.001
 -1.912  0.675 -0.001
 -2.983  1.589  0.000
A1AA[A@@H]2A=Aa3aaaaa3[A@@H]2A1
  2.770 -1.354  0.775
  3.421 -0.052  0.304
  2.823  0.357 -1.028
  1.315  0.552 -0.903
  1.015  1.679 -0.024
 -0.211  1.809  0.537
 -1.236  0.795  0.244
 -2.595  1.065  0.414
 -3.522  0.082  0.135
 -3.108 -1.164 -0.303
 -1.761 -1.437 -0.481
 -0.825 -0.466 -0.210
  0.649 -0.726 -0.398
  1.266 -1.135  0.943
A1A[A@@H]2A[A@H]3A=A[A@]2(A1)A3
 -2.346 -0.182 -0.226
 -1.778  1.004  0.158
 -0.417  0.719  0.729
  0.712  1.618  0.192
  1.557  0.604 -0.646
  2.132 -0.418  0.341
  1.123 -1.204  0.734
 -0.058 -0.642  0.027
 -1.396 -1.307 -0.059
  0.473 -0.192 -1.249
a1aaa2AA[A@]3(AAa4aaaaa34)Aa2a1
 -3.410 -1.094 -1.255
 -3.840 -1.098  0.060
 -3.154 -0.376  1.016
 -2.028  0.358  0.648
 -1.263  1.127  1.652
 -0.050  1.613  1.327
  0.590  1.260  0.064
  1.682  2.303 -0.267
  2.780  1.442 -0.935
  2.580  0.057 -0.389
  3.455 -1.018 -0.407
  3.018 -2.200  0.175
  1.767 -2.304  0.747
  0.887 -1.231  0.767
  1.315 -0.049  0.182
 -0.419  1.207 -1.078
 -1.608  0.371 -0.683
 -2.296 -0.361 -1.627
A1AA=A2Aa3aaa4aaaaa4a3A[A@H]2A1
 -4.002  1.472 -0.631
 -4.601  0.061 -0.572
 -3.492 -0.942 -0.429
 -2.362 -0.697  0.174
 -1.387 -1.701  0.261
 -0.044 -1.316  0.138
  0.931 -2.322  0.043
  2.249 -2.016 -0.067
  2.652 -0.669 -0.086
  4.009 -0.318 -0.196
  4.366  0.995 -0.204
  3.406  2.001 -0.104
  2.083  1.698  0.001
  1.676  0.352  0.009
  0.313  0.011  0.108
 -0.702  1.121  0.176
 -2.006  0.626  0.805
 -3.096  1.636  0.568
A1AAa2aa3a(aa4AAA=Aa34)[a+]a2A1
  4.586 -0.211 -0.406
  4.296  0.976  0.341
  3.066  1.591 -0.039
  1.947  0.582 -0.013
  0.645  1.040 -0.019
 -0.417  0.108  0.000
 -0.052 -1.252  0.023
 -1.603 -2.116  0.039
 -2.701 -0.725  0.017
 -4.094 -0.584  0.017
 -4.608  0.669  0.002
 -3.763  1.732 -0.022
 -2.473  1.609 -0.022
 -1.863  0.388 -0.002
  1.219 -1.722  0.032
  2.203 -0.778  0.014
  3.615 -1.309  0.032
a1aaa2AA3AAa4aaaaa4[A@@H]3Aa2a1
 -4.286 -1.395 -0.152
 -4.691 -0.085  0.036
 -3.746  0.934  0.107
 -2.389  0.620 -0.004
 -1.355  1.664  0.092
 -0.058  1.318  0.281
  0.931  2.391  0.280
  2.180  2.026 -0.494
  2.628  0.621 -0.212
  3.964  0.306 -0.430
  4.433 -0.973 -0.193
  3.555 -1.951  0.268
  2.228 -1.632  0.483
  1.762 -0.344  0.245
  0.306 -0.069  0.508
 -0.531 -1.020 -0.349
 -1.994 -0.708 -0.199
 -2.941 -1.705 -0.267
A1AAA2(A1)[A+]=A[A@H]1A[A@@H]21
 -2.258 -0.515  0.769
 -2.435  0.469 -0.405
 -1.176  0.436 -1.113
 -0.226 -0.027 -0.139
 -0.914 -1.025  0.631
  0.231  1.075  0.715
  1.515  1.228  0.637
  2.158  0.239 -0.302
  2.100 -1.252  0.035
  1.001 -0.632 -0.831
A1AA=A2Aa3aaaaa3[AH+]A[A@@H]2A1
  3.380 -0.031 -1.165
  3.199 -1.420 -0.543
  1.853 -1.515  0.107
  1.189 -0.498  0.604
 -0.041 -0.766  1.216
 -1.224 -0.517  0.510
 -2.098 -1.535  0.177
 -3.273 -1.241 -0.492
 -3.576  0.066 -0.827
 -2.704  1.090 -0.502
 -1.524  0.805  0.158
 -0.613  1.856  0.509
  0.707  1.803 -0.205
  1.688  0.917  0.563
  3.038  0.990 -0.103
A1[AH2+]Aa2aa3a(aaa4aaaa34)a2A1
  3.964  0.962  0.428
  4.318 -0.223 -0.379
  3.478 -1.376  0.025
  2.050 -0.928  0.017
  0.583 -1.921  0.034
 -0.618 -0.616  0.007
  0.157  0.546 -0.015
 -0.599  1.815 -0.040
 -1.914  1.793 -0.041
 -2.614  0.652 -0.020
 -3.915  0.393 -0.017
 -4.118 -0.875  0.007
 -3.001 -1.517  0.021
 -1.976 -0.559  0.004
  1.605  0.347 -0.008
  2.605  1.500 -0.028
A1=A[A@@H]2[A@H](A1)AAa1aaaaa21
  2.794  0.970 -0.761
  1.560  1.387 -0.614
  0.909  0.692  0.558
  1.743 -0.589  0.750
  3.136 -0.058  0.300
  1.311 -1.651 -0.265
 -0.116 -1.935 -0.077
 -0.997 -0.854 -0.040
 -2.345 -1.070 -0.296
 -3.238 -0.020 -0.238
 -2.782  1.253  0.077
 -1.437  1.466  0.332
 -0.533  0.414  0.275
A1AAA2(AA1)Aa1aaaaa1A1=A2AA=AA1
 -3.656 -1.544  0.567
 -3.431 -1.004 -0.847
 -2.591  0.273 -0.779
 -1.237 -0.042 -0.136
 -1.466 -0.577  1.281
 -2.305 -1.854  1.214
 -0.518 -1.104 -0.966
  0.902 -1.268 -0.494
  1.510 -2.506 -0.527
  2.823 -2.644 -0.111
  3.536 -1.545  0.333
  2.939 -0.301  0.371
  1.614 -0.158 -0.036
  0.941  1.154  0.021
 -0.416  1.217 -0.065
 -1.040  2.485 -0.084
 -0.288  3.592  0.010
  1.023  3.517  0.116
  1.664  2.315  0.129
A1=A[A@@H]2Aa3aaaaa3A[A@H]2A=A1
 -3.763 -0.570  0.082
 -2.698 -1.348 -0.099
 -1.370 -0.720 -0.426
 -0.018 -1.822  0.086
  1.395 -0.764  0.036
  2.663 -1.331  0.054
  3.785 -0.527  0.018
  3.646  0.848 -0.035
  2.390  1.419 -0.054
  1.251  0.619 -0.022
  0.003  1.252 -0.058
 -1.229  0.594  0.361
 -2.431  1.458  0.093
 -3.628  0.892 -0.041
A1AAa2a(A1)[aH]a1[AH+]AAA[a+]21
  3.348  0.190  0.039
  2.987 -1.104  0.013
  1.685 -1.460 -0.018
  0.671 -0.406 -0.031
  1.097  0.916 -0.009
  2.446  1.187  0.023
 -0.027  1.689 -0.025
 -1.100  0.851 -0.058
 -2.466  1.110  0.258
 -3.402  0.124 -0.405
 -2.977 -1.135  0.362
 -1.578 -1.562 -0.094
 -0.685 -0.398 -0.061
A1=AAa2a(A1)aaa1a2[aH]a2aaaaa12
 -4.494  0.406 -0.002
 -3.843  1.578  0.000
 -2.369  1.623  0.001
 -1.597  0.367  0.000
 -2.278 -0.863 -0.001
 -3.755 -0.870 -0.002
 -1.563 -2.059  0.004
 -0.180 -2.042 -0.001
  0.508 -0.834  0.000
 -0.197  0.388  0.001
  0.715  1.416  0.001
  2.008  0.915  0.001
  3.252  1.537  0.000
  4.405  0.781 -0.001
  4.338 -0.608 -0.001
  3.110 -1.244 -0.001
  1.940 -0.487  0.000
a1aaa2a(a1)AAAa1a2[aH]a2aaaaa12
  4.331  0.788 -0.171
  3.509  1.866 -0.450
  2.141  1.725 -0.370
  1.576  0.497 -0.005
  2.405 -0.579  0.315
  3.788 -0.421  0.206
  1.937 -1.798  0.771
  0.893 -2.506  0.340
  0.011 -2.017 -0.782
 -0.600 -0.709 -0.345
  0.102  0.393  0.018
 -0.774  1.395  0.387
 -2.060  0.954  0.250
 -3.286  1.573  0.483
 -4.424  0.823  0.237
 -4.365 -0.484 -0.220
 -3.171 -1.122 -0.454
 -2.005 -0.385 -0.218
a1aaa2A=a3a4aa[aH]a4aa[a+]3a2a1
  3.960 -0.799 -0.036
  4.138  0.577 -0.019
  3.061  1.418 -0.007
  1.765  0.891 -0.013
  0.534  1.458 -0.004
 -0.387  0.517 -0.015
 -1.848  0.547 -0.014
 -2.858  1.601 -0.001
 -4.059  0.984 -0.008
 -3.875 -0.376 -0.019
 -2.540 -0.669 -0.029
 -1.845 -1.818 -0.043
 -0.546 -1.847 -0.044
  0.217 -0.643  0.315
  1.585 -0.504 -0.029
  2.692 -1.341 -0.041
A1AAA2=Aa3aaaaa3[AH+]A[A@@H]2A1
 -3.968  0.169 -0.404
 -3.616 -0.980  0.546
 -2.318 -1.621  0.056
 -1.206 -0.578  0.059
 -0.035 -1.032  0.326
  1.227 -0.630  0.136
  2.212 -1.556 -0.231
  3.520 -1.159 -0.399
  3.886  0.162 -0.208
  2.930  1.099  0.142
  1.613  0.721  0.301
  0.618  1.675  0.658
 -0.505  1.833 -0.302
 -1.542  0.763 -0.229
 -2.821  1.134 -0.448
A1AAa2aa3a(a2A1)a1aaaa1a1aaaa31
  4.039 -1.125 -0.430
  4.560 -0.027  0.324
  3.956  1.234 -0.007
  2.471  1.046 -0.006
  1.195  2.272 -0.015
 -0.211  1.187 -0.004
  0.354 -0.084  0.005
  1.813 -0.136  0.004
  2.607 -1.439  0.013
 -0.606 -1.217  0.016
 -0.436 -2.524  0.026
 -1.622 -3.127  0.033
 -2.571 -2.224  0.027
 -1.943 -0.969  0.016
 -2.430  0.323  0.007
 -3.647  0.816  0.006
 -3.597  2.101 -0.005
 -2.355  2.501 -0.011
 -1.568  1.385 -0.004
A1AA[A@H]2[A@H](A1)AAA1=A2AAAA1
 -3.500  0.444 -0.559
 -2.842  1.635  0.125
 -1.332  1.617 -0.117
 -0.741  0.340  0.477
 -1.404 -0.879 -0.128
 -2.915 -0.891 -0.095
 -0.769 -2.129  0.480
  0.677 -2.189 -0.006
  1.365 -0.841 -0.011
  0.753  0.287  0.192
  1.452  1.627  0.175
  2.954  1.461  0.385
  3.446  0.435 -0.644
  2.857 -0.918 -0.274
A1AAA2=A(A1)AA1=A(A2)Aa2aaaaa12
 -4.203 -1.166 -0.223
 -4.523  0.140 -0.285
 -3.574  1.083 -0.137
 -2.235  0.700  0.081
 -1.931 -0.625  0.142
 -2.934 -1.556 -0.016
 -0.642 -1.075  0.335
  0.396 -0.183  0.190
  0.180  1.171  0.141
 -1.194  1.778  0.250
  1.412  1.843 -0.020
  2.476  0.816 -0.070
  3.846  0.915 -0.212
  4.570 -0.282 -0.217
  3.952 -1.503 -0.086
  2.566 -1.619  0.057
  1.835 -0.442  0.063
A1A[A@H]2A[AH+]a3aaaaa3[A@H]2A1
  2.255  1.224  1.029
  2.226 -0.320  0.982
  1.942 -0.588 -0.516
  1.239 -1.923 -0.699
  0.016 -1.996  0.166
 -0.838 -0.852  0.064
 -2.155 -1.004  0.483
 -3.025  0.066  0.425
 -2.581  1.286 -0.053
 -1.274  1.437 -0.468
 -0.390  0.367 -0.412
  1.025  0.592 -0.874
  1.554  1.706 -0.125
A1AA[A@@H]2[A@@H](A1)Aa1aaaaa21
  3.497  0.119  0.283
  3.027 -1.265 -0.155
  1.567 -1.528  0.253
  0.734 -0.416 -0.342
  1.179  0.911  0.331
  2.556  1.227 -0.227
  0.030  1.822 -0.103
 -1.176  0.890 -0.059
 -2.526  1.168  0.076
 -3.450  0.135  0.128
 -3.020 -1.175  0.053
 -1.674 -1.455 -0.082
 -0.746 -0.433 -0.156
a1aaa2AA[A@H]3Aa4aaaaa4A3=Aa2a1
  4.148  1.281 -0.249
  4.530 -0.036 -0.045
  3.603 -1.017  0.262
  2.262 -0.640  0.390
  1.022 -1.856  0.655
  0.087 -1.807 -0.955
 -0.052 -0.175 -1.172
 -1.403 -0.107 -1.882
 -2.425  0.037 -0.850
 -3.817 -0.047 -0.974
 -4.564  0.016  0.191
 -3.969  0.158  1.432
 -2.598  0.272  1.583
 -1.810  0.235  0.424
 -0.410  0.394  0.230
  0.642  0.979  0.752
  1.925  0.659  0.289
  2.821  1.654 -0.089
a1aaa2AAa3a4A[AH2+]AAa4aaa3a2a1
  4.130  1.159 -0.329
  4.603 -0.095  0.022
  3.715 -1.130  0.231
  2.348 -0.894  0.113
  1.385 -2.003  0.103
  0.079 -1.744 -0.048
 -0.427 -0.492  0.007
 -1.808 -0.344 -0.034
 -2.673 -1.569 -0.203
 -4.052 -1.243  0.207
 -4.497 -0.016 -0.483
 -3.724  1.078  0.015
 -2.377  0.910  0.077
 -1.559  2.015  0.283
 -0.184  1.879  0.325
  0.407  0.641  0.108
  1.860  0.429 -0.026
  2.773  1.415 -0.372
a1aaa2[A@@H]3AA[A@@H](A=A3)a2a1
  2.721 -0.675  0.026
  2.706  0.708 -0.017
  1.500  1.400 -0.047
  0.332  0.690 -0.034
 -1.057  1.301 -0.074
 -1.773  0.839  1.218
 -1.734 -0.681  1.234
 -1.034 -1.336  0.036
 -1.761 -0.740 -1.176
 -1.774  0.588 -1.223
  0.348 -0.703  0.014
  1.527 -1.390  0.043
A1A[A@H]2[AH2+][AH2+]A[A@@H]2A1
 -2.102  0.027 -0.077
 -1.342  1.162  0.040
  0.028  0.734 -0.227
  1.311  1.129  0.158
  2.158 -0.008 -0.135
  1.308 -1.225 -0.100
 -0.011 -0.707  0.418
 -1.348 -1.115 -0.077
A1AAA2=A(A1)a1a(AA2)aaa2aaaaa12
 -2.686 -2.045  0.966
 -3.808 -1.657 -0.005
 -3.655 -0.201 -0.356
 -2.400  0.422 -0.328
 -1.263 -0.271 -0.038
 -1.344 -1.739  0.294
 -0.013  0.395 -0.014
 -0.001  1.793  0.150
 -1.215  2.468  0.172
 -2.319  1.904 -0.618
  1.200  2.487  0.284
  2.393  1.842  0.274
  2.460  0.444  0.106
  3.642 -0.178  0.121
  3.743 -1.463 -0.117
  2.622 -2.237 -0.392
  1.378 -1.663 -0.387
  1.268 -0.296 -0.105
a1aaa2AAa3aa4AA[AH2+]Aa4aa3a2a1
 -3.550  1.979 -0.030
 -4.473  0.944 -0.007
 -4.056 -0.370  0.016
 -2.693 -0.659  0.018
 -2.194 -2.041  0.042
 -0.874 -2.285  0.042
  0.054 -1.302  0.020
  1.403 -1.630  0.022
  2.366 -0.632  0.000
  3.680 -0.983  0.006
  4.624  0.020 -0.377
  4.322  1.246  0.389
  3.027  1.799 -0.053
  1.989  0.705 -0.026
  0.653  1.045 -0.027
 -0.321  0.049 -0.005
 -1.755  0.395 -0.006
 -2.196  1.713 -0.030
A1AAA2=Aa3a(AA2A1)[aH]a1aaaaa31
 -4.579 -0.681 -0.268
 -4.612  0.662  0.474
 -3.261  1.675 -0.178
 -1.921  0.534 -0.042
 -0.701  1.053 -0.026
  0.400  0.294 -0.031
  0.271 -1.094 -0.074
 -1.025 -1.636 -0.079
 -2.105 -0.810  0.017
 -3.385 -1.478  0.228
  1.538 -1.655 -0.097
  2.496 -0.663 -0.043
  3.888 -0.701 -0.027
  4.610  0.470  0.030
  3.962  1.698  0.070
  2.585  1.759  0.054
  1.841  0.579 -0.002
A1AA[a+]2a(=[A+]1)[aH]a1aaaaa21
  3.408 -0.120 -0.164
  2.932  1.161  0.523
  1.600  1.610 -0.097
  0.657  0.392 -0.396
  1.129 -0.846 -0.015
  2.410 -1.238 -0.042
  0.043 -1.678  0.059
 -1.098 -0.895  0.042
 -2.443 -1.238  0.092
 -3.362 -0.198  0.064
 -2.964  1.122 -0.003
 -1.624  1.481 -0.047
 -0.691  0.451 -0.021
a1aaa2a(a1)AA[a+]1aa3aaaaa3aa21
  4.461 -0.937  0.046
  3.549 -1.955 -0.207
  2.189 -1.674 -0.252
  1.749 -0.367 -0.047
  2.672  0.647  0.214
  4.019  0.364  0.251
  2.166  2.042  0.473
  0.926  2.306 -0.376
 -0.074  1.247 -0.201
 -1.343  1.597 -0.179
 -2.354  0.635 -0.056
 -3.716  0.986 -0.022
 -4.669 -0.009  0.082
 -4.295 -1.352  0.156
 -2.983 -1.718  0.133
 -1.987 -0.735  0.034
 -0.621 -1.054  0.028
  0.305 -0.030 -0.078
a1aaa2aa3a(aa2a1)[aH+]a1aaaaa31
 -4.543  0.266  0.011
 -4.312 -1.034 -0.031
 -3.092 -1.541 -0.042
 -1.972 -0.677 -0.010
 -0.664 -1.167 -0.020
  0.397 -0.279  0.014
  0.174  1.116  0.059
 -1.115  1.611  0.069
 -2.199  0.726  0.036
 -3.531  1.182  0.045
  1.399  1.711 -0.270
  2.429  0.815  0.058
  3.813  0.949  0.068
  4.617 -0.171  0.034
  4.055 -1.442 -0.010
  2.680 -1.592 -0.021
  1.862 -0.466  0.008
a1aaa2A[A@@H]3AAA[A@@H](A3)a2a1
  2.787 -0.876  0.181
  2.940  0.472  0.450
  1.870  1.331  0.298
  0.637  0.845 -0.125
 -0.393  1.720 -0.263
 -1.715  1.172 -0.307
 -2.077  0.622  0.987
 -1.984 -0.670  1.306
 -1.539 -1.730  0.339
 -0.833 -1.073 -0.853
 -1.737  0.053 -1.374
  0.486 -0.505 -0.393
  1.562 -1.362 -0.240
A1=AA[A+]2=A(A1)a1aaaaa1[AH+]A2
 -2.832  1.448 -0.181
 -3.413  0.260 -0.037
 -2.693 -0.842  0.124
 -1.403 -0.814  0.146
 -0.767  0.344  0.001
 -1.507  1.526 -0.164
  0.711  0.381  0.015
  1.417  1.567  0.174
  2.799  1.543  0.170
  3.481  0.349  0.009
  2.788 -0.839 -0.148
  1.407 -0.828 -0.144
  0.674 -2.041 -0.326
 -0.663 -2.059  0.356
a1aaa2a(a1)aaa1a2a[a+]a2aaaaa12
 -4.603 -0.007 -0.004
 -4.070 -1.291  0.001
 -2.719 -1.488  0.001
 -1.860 -0.386  0.000
 -2.400  0.921  0.000
 -3.790  1.089  0.000
 -1.499  2.070  0.001
 -0.147  1.886  0.000
  0.412  0.604  0.000
 -0.405 -0.547  0.000
  0.196 -1.815  0.000
  1.494 -1.965  0.000
  2.350 -0.932  0.000
  3.737 -1.146  0.000
  4.587 -0.080  0.000
  4.103  1.223  0.000
  2.759  1.467 -0.001
  1.864  0.396  0.000
A1AAa2aa3[aH]a4aaaaa4[a+]3aa2A1
 -4.316  1.098 -0.398
 -4.574 -0.176  0.413
 -3.579 -1.245 -0.038
 -2.177 -0.700 -0.017
 -1.105 -1.606 -0.037
  0.216 -1.117 -0.027
  1.420 -1.789 -0.042
  2.428 -0.840 -0.018
  3.814 -0.918 -0.018
  4.567  0.238  0.011
  3.947  1.478  0.040
  2.572  1.571  0.040
  1.799  0.411  0.010
  0.443  0.195  0.003
 -0.571  1.066  0.023
 -1.900  0.646  0.016
 -2.981  1.693  0.046
A1AAA2=AA3=AAAA[A@H]3A[A@@H]2A1
  3.656  0.735  0.414
  3.626 -0.567 -0.393
  2.473 -1.431  0.145
  1.174 -0.675 -0.005
  0.044 -1.410 -0.255
 -1.194 -0.755 -0.225
 -2.238 -1.370  0.279
 -3.604 -0.752  0.370
 -3.461  0.764  0.554
 -2.569  1.276 -0.555
 -1.215  0.650 -0.753
 -0.152  1.452  0.011
  1.137  0.670  0.104
  2.317  1.408  0.310
a1aa2Aa3a(=Aa2[aH]1)aaa1aaaaa31
 -4.503  0.673 -0.001
 -3.511  1.531  0.000
 -2.317  0.825  0.001
 -0.860  1.229  0.001
  0.113  0.127  0.001
 -0.348 -1.171  0.001
 -1.628 -1.451  0.000
 -2.614 -0.528  0.000
 -3.979 -0.627 -0.001
  0.644 -2.263  0.000
  1.924 -1.986  0.000
  2.376 -0.706  0.000
  3.753 -0.450 -0.001
  4.210  0.848 -0.001
  3.316  1.908 -0.001
  1.956  1.675  0.000
  1.474  0.373  0.000
A1=A[A@@H]2[A@@H](A1)Aa1aaaaa21
 -3.096  1.131  0.271
 -1.863  1.492 -0.038
 -0.975  0.461 -0.531
 -1.340 -0.848  0.317
 -3.105 -0.664  0.090
 -0.395 -1.703 -0.266
  0.803 -0.942 -0.119
  2.111 -1.327  0.103
  3.100 -0.374  0.255
  2.785  0.971  0.189
  1.481  1.368 -0.050
  0.495  0.431 -0.224
A1AA[A@@H]2AA3=A(A=AAA3)A=A2A1
  3.556  0.743 -0.528
  3.736 -0.621  0.145
  2.438 -1.382  0.081
  1.258 -0.747  0.064
 -0.029 -1.551 -0.001
 -1.305 -0.742 -0.013
 -1.204  0.653  0.034
 -2.335  1.367  0.023
 -3.511  0.763 -0.031
 -3.629 -0.557 -0.076
 -2.548 -1.337 -0.069
  0.002  1.265  0.089
  1.159  0.658  0.105
  2.418  1.492  0.171
a1aaa2Aa3aaaa4AAA[A+](a2a1)a34
 -3.574  1.094  0.485
 -4.009 -0.218  0.454
 -3.123 -1.232  0.133
 -1.806 -0.928 -0.167
 -0.675 -2.214 -0.598
  0.884 -1.518 -0.149
  1.956 -2.334  0.162
  3.194 -1.777  0.457
  3.361 -0.409  0.449
  2.280  0.424  0.157
  2.411  1.892  0.167
  1.423  2.645 -0.358
  0.268  2.034 -1.013
  0.001  0.875 -0.091
 -1.360  0.393 -0.133
 -2.258  1.402  0.196
  1.026 -0.134 -0.143
a1aaa2a(a1)AAa1a2[aH]a2aaaaa12
 -4.334  0.347 -0.018
 -3.681  1.483 -0.164
 -2.362  1.532 -0.162
 -1.656  0.421 -0.010
 -2.314 -0.803  0.171
 -3.695 -0.803  0.149
 -1.548 -2.074  0.400
 -0.214 -2.092 -0.345
  0.496 -0.778 -0.154
 -0.181  0.408 -0.026
  0.713  1.439  0.092
  1.987  0.943  0.067
  3.227  1.570  0.164
  4.348  0.760  0.104
  4.259 -0.615 -0.045
  3.052 -1.263 -0.139
  1.899 -0.468 -0.087
a1aaa2Aa3aaaa4A=A[A+](a2a1)a34
 -3.657 -0.830  0.030
 -3.869  0.541  0.012
 -2.800  1.409  0.001
 -1.496  0.908  0.008
 -0.349  1.849 -0.003
  0.990  1.245  0.005
  2.192  1.964 -0.004
  3.395  1.252  0.007
  3.436 -0.127  0.025
  2.245 -0.861  0.033
  1.867 -2.165  0.049
  0.559 -2.249  0.049
  0.089 -0.975 -0.310
 -1.283 -0.481  0.027
 -2.376 -1.340  0.043
  1.057 -0.142  0.023
A1AA[A@H]2Aa3aaaaa3AA[A@@H]2A1
  3.999  0.179 -0.224
  3.515 -1.273 -0.317
  2.293 -1.427  0.584
  1.157 -0.497  0.129
  0.032 -0.667  1.167
 -1.309 -0.522  0.499
 -2.051 -1.655  0.202
 -3.284 -1.524 -0.412
 -3.784 -0.275 -0.733
 -3.046  0.859 -0.439
 -1.815  0.713  0.176
 -0.827  2.135  0.577
  0.605  1.924 -0.518
  1.617  0.947  0.075
  2.896  1.085 -0.762
a1aaa2a(a1)AAa1a2[a+]a2aaaaa12
  4.380 -0.316 -0.019
  3.739 -1.536 -0.156
  2.359 -1.594 -0.154
  1.626 -0.423 -0.009
  2.272  0.807  0.159
  3.651  0.849  0.137
  1.477  2.059  0.406
  0.147  2.059 -0.342
 -0.540  0.780 -0.157
  0.147 -0.416 -0.029
 -0.695 -1.403  0.083
 -1.952 -0.922  0.060
 -3.196 -1.558  0.156
 -4.311 -0.760  0.107
 -4.228  0.615 -0.030
 -3.013  1.272 -0.130
 -1.865  0.488 -0.086
a1aaa2a(a1)a1aaaaa1a1aa[aH]a21
 -2.829 -2.189  0.000
 -3.515 -0.982 -0.001
 -2.840  0.204 -0.002
 -1.438  0.212  0.000
 -0.739 -1.013  0.000
 -1.452 -2.213  0.001
  0.732 -1.017  0.000
  1.439 -2.221  0.001
  2.816 -2.208  0.000
  3.510 -1.006 -0.000
  2.832  0.193 -0.001
  1.436  0.203 -0.000
  0.699  1.477 -0.000
  1.101  2.750 -0.000
  0.046  3.549  0.000
 -1.096  2.786  0.001
 -0.702  1.473  0.001
A1AAA2=AA3=AAAA[A@H]3A[A@H]2A1
 -3.675  0.755 -0.148
 -3.512 -0.686 -0.644
 -2.496 -1.395  0.239
 -1.183 -0.647  0.229
 -0.042 -1.381  0.428
  1.194 -0.740  0.284
  2.201 -1.388 -0.251
  3.563 -0.789 -0.455
  3.421  0.717 -0.708
  2.598  1.294  0.422
  1.256  0.691  0.733
  0.154  1.460 -0.006
 -1.144  0.688  0.031
 -2.329  1.424 -0.152
A1[AH2+]Aa2a[a+]a3[aH]aaa3a2A1
  2.757 -1.331 -0.398
  3.225 -0.179  0.400
  2.546  1.046 -0.055
  1.054  0.849 -0.031
  0.223  1.977 -0.049
 -1.135  1.932 -0.030
 -1.687  0.680 -0.004
 -2.995  0.281  0.016
 -3.053 -1.116  0.046
 -1.844 -1.614  0.047
 -0.906 -0.491  0.016
  0.493 -0.391  0.004
  1.324 -1.645  0.033
A1=Aa2aaa3A=AA[AH+]a3a2[AH+]A1
 -3.465  0.323  0.180
 -2.864 -0.840 -0.064
 -1.385 -0.865 -0.066
 -0.689 -2.065  0.070
  0.689 -2.065  0.070
  1.385 -0.865 -0.068
  2.864 -0.839 -0.068
  3.465  0.324  0.179
  2.633  1.548  0.455
  1.403  1.551 -0.360
  0.695  0.347 -0.209
 -0.695  0.347 -0.209
 -1.403  1.550 -0.364
 -2.634  1.549  0.451
A1=A[A@H]2Aa3aaaaa3A[A@H]2A=A1
  3.531 -0.338  0.348
  2.963 -0.731 -0.807
  1.510 -0.380 -1.042
  0.485 -1.549 -0.095
 -1.087 -0.753 -0.015
 -2.205 -1.502  0.334
 -3.445 -0.900  0.423
 -3.575  0.453  0.165
 -2.470  1.202 -0.187
 -1.216  0.605 -0.286
 -0.135  1.399 -0.671
  1.255  1.028 -0.484
  1.652  1.062  0.966
  2.742  0.398  1.352
a1aaa2[aH+]a3=[A+]A=A[a+]3a2a1
 -2.757  1.091  0.005
 -3.120 -0.244 -0.043
 -2.153 -1.227 -0.086
 -0.809 -0.877 -0.081
  0.359 -1.576  0.235
  1.431 -0.749 -0.099
  2.746 -0.696 -0.114
  3.142  0.592 -0.071
  2.032  1.372 -0.028
  1.001  0.394  0.293
 -0.443  0.469 -0.030
 -1.424  1.450  0.019
[AH2+]1AA[A+]2A(=Aa3aaaaa23)A1
 -3.334  0.109 -0.355
 -2.984 -1.082  0.450
 -1.605 -1.590  0.011
 -0.651 -0.389 -0.325
 -1.069  0.851  0.055
 -0.028  1.632  0.064
  1.094  0.887  0.036
  2.449  1.235  0.032
  3.366  0.193 -0.002
  2.965 -1.138 -0.030
  1.629 -1.500 -0.025
  0.693 -0.472  0.009
 -2.521  1.270  0.074
a1aaa2A[A@@H]3AA[A@@H](A3)a2a1
  2.680  0.865 -0.063
  2.809 -0.502 -0.262
  1.697 -1.319 -0.221
  0.442 -0.774  0.021
 -0.646 -1.591  0.060
 -1.943 -0.974  0.173
 -2.178 -0.116 -1.058
 -1.740  1.132 -0.823
 -1.057  1.181  0.479
 -1.815  0.092  1.298
  0.320  0.593  0.218
  1.426  1.412  0.178
A1AA[A@@]2(AAa3aaaaa23)[AH2+]1
 -2.891 -0.978  0.690
 -3.169 -0.411 -0.725
 -1.730 -0.156 -1.251
 -0.977  0.281  0.015
 -0.837  1.781  0.060
  0.482  2.050  0.078
  1.256  0.889  0.036
  2.639  0.717  0.023
  3.179 -0.552 -0.019
  2.355 -1.662 -0.048
  0.981 -1.500 -0.035
  0.437 -0.235  0.000
 -1.719 -0.221  1.170
A1AA=A2AA3=A(AA=AA3)A[A@@H]2A1
  3.412 -0.747  0.646
  3.561  0.764  0.435
  2.200  1.379  0.274
  1.178  0.757 -0.244
 -0.058  1.413 -0.353
 -1.199  0.672 -0.123
 -1.156 -0.679  0.018
 -2.369 -1.377  0.217
 -3.526 -0.702  0.279
 -3.553  0.608  0.153
 -2.408  1.317 -0.049
  0.132 -1.458 -0.017
  1.218 -0.665 -0.748
  2.563 -1.285 -0.483
A1AA2=A(A1)Aa1a(aaa3aaaaa13)A2
  4.591 -0.813 -0.319
  4.213  0.640  0.057
  2.696  0.574  0.052
  2.346 -0.731  0.067
  3.432 -1.547  0.110
  0.903 -1.103  0.050
 -0.130 -0.055  0.024
  0.246  1.290  0.017
 -0.725  2.296 -0.005
 -2.054  1.987 -0.023
 -2.471  0.646 -0.018
 -3.837  0.310 -0.037
 -4.209 -0.999 -0.025
 -3.257 -2.016 -0.006
 -1.925 -1.729  0.014
 -1.503 -0.392  0.007
  1.688  1.635  0.033
A1AAa2a(A1)a1AAA=Aa1a1AAA=Aa21
  3.364  1.592 -0.388
  3.661  0.257  0.269
  2.643 -0.694  0.033
  1.342 -0.329  0.053
  0.963  1.000  0.011
  1.981  2.105 -0.037
 -0.387  1.342  0.014
 -0.750  2.644 -0.033
 -2.046  2.999 -0.035
 -3.067  2.029  0.014
 -2.744  0.710  0.057
 -1.374  0.341  0.065
 -0.993 -1.006  0.118
 -1.911 -2.001  0.175
 -1.585 -3.226 -0.482
 -0.194 -3.669 -0.112
  0.741 -2.762  0.166
  0.363 -1.334  0.111
A1AA[A@@H]2[A@H](A1)Aa1aaaaa21
  3.146 -0.234 -0.607
  2.856  1.250 -0.528
  1.361  1.431 -0.453
  0.714  0.650  0.675
  1.151 -0.806  0.777
  2.596 -1.103  0.494
  0.265 -1.488 -0.121
 -0.925 -0.816 -0.122
 -2.193 -1.242 -0.504
 -3.270 -0.384 -0.417
 -3.098  0.914  0.041
 -1.834  1.345  0.424
 -0.765  0.485  0.340
A1AAA2(AA1)[AH2+]AAa1[aH]aaa21
  3.293 -0.541  0.208
  2.621  0.312  1.197
  1.154 -0.101  1.297
  0.522 -0.072 -0.095
  1.244 -1.059 -1.012
  2.715 -0.652 -1.139
  0.631  1.289 -0.664
 -0.230  2.233  0.078
 -1.706  1.946 -0.234
 -1.936  0.467 -0.061
 -3.105 -0.215  0.060
 -2.787 -1.524  0.196
 -1.485 -1.647  0.161
 -0.936 -0.442  0.003
A1AAA2(AA1)A[A@@H]1AAA[A@H]1A2
  3.498 -0.233 -0.211
  2.733 -0.668  1.043
  1.641  0.234  1.255
  0.755  0.338  0.149
  1.440  0.718 -1.036
  2.520 -0.154 -1.389
  0.030 -1.019 -0.074
 -1.401 -0.728  0.302
 -2.609 -1.349 -0.360
 -3.703 -0.310 -0.068
 -2.989  1.032  0.140
 -1.554  0.755 -0.222
 -0.358  1.381  0.467
A1[AH2+]A[A+]2A(=Aa3aaaaa23)A1
 -3.363 -0.146  0.301
 -2.956  1.069 -0.445
 -1.645  1.562  0.045
 -0.660  0.378  0.354
 -1.072 -0.870 -0.032
 -0.021 -1.642 -0.066
  1.092 -0.880 -0.049
  2.451 -1.213 -0.068
  3.355 -0.167 -0.039
  2.945  1.154  0.007
  1.606  1.508  0.026
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a1aaa2aa3a(aa2a1)[aH]a1aaaaa31
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A1AAA2=A(A1)Aa1a(aaa3aaaa13)A2
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  1.015  1.477 -0.426
a1aaa2[A@@H]3A=A[A@@H](A3)a2a1
  2.555 -0.691  0.096
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A1AAA2(AA1)AA[A@@]1(AAAA=A1)A2
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  1.880  1.134  0.816
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A1AA[A@@H]2AAa3aaaaa3[A@@H]2A1
  2.767  1.490 -0.567
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a1aaa2AA3AAa4aaaaa4[A@H]3Aa2a1
  4.286  1.397  0.130
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a1aaa2AA[A@@H]3a4aaaaa4AA3a2a1
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  0.597  1.426 -0.062
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A1=A[A@@H]2[A@H](A1)Aa1aaaaa21
 -2.534  1.192  0.714
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  1.921 -1.296  0.449
  2.848 -0.312  0.743
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A1AA[A@@H]2Aa3aaaaa3A[A@@H]2A1
  3.070 -0.501  1.171
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  2.771  0.911 -0.866
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  0.375  1.198 -0.316
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  1.306 -1.085 -0.501
  1.661 -1.066  0.987
a1aaa2a(a1)AA1(AAAA1)a1aaaaa21
  3.715 -1.248  0.092
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  2.690  0.889  0.439
  1.480  0.370 -0.012
  1.399 -0.954 -0.431
  2.517 -1.762 -0.369
  0.102 -1.478 -0.970
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 -3.226 -2.156 -0.136
 -2.727 -1.894  1.300
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  0.378  2.532 -0.064
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A1[A@@H]2AAA[A@@H]2a2aa[aH]a12
  0.322 -1.512  0.157
  1.250 -0.737 -0.801
  2.655 -0.641 -0.184
  2.619  0.459  0.787
  1.458  1.311  0.513
  0.678  0.702 -0.704
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 -2.002  1.190 -0.300
 -2.936  0.316  0.211
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A1AA=A2Aa3aaaaa3[AH+]A[A@H]2A1
 -3.611 -0.044  0.833
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  0.073  0.906 -1.165
  1.221  0.513 -0.475
  2.295  1.383 -0.379
  3.447  0.996  0.281
  3.518 -0.265  0.843
  2.449 -1.130  0.756
  1.271 -0.754  0.102
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A1A[A@H]2[AH2+][AH2+]A[A@H]2A1
 -1.906 -0.040 -0.419
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  0.040 -0.772  0.630
  1.172 -1.125 -0.232
  2.052  0.015 -0.213
  1.190  1.195 -0.261
  0.001  0.780  0.633
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A1AA[A@H]2AAa3aaaaa3[AH+]A2=A1
  3.196 -1.411 -0.567
  3.378 -0.013 -1.169
  3.039  0.993 -0.091
  1.689  0.911  0.574
  0.708  1.810 -0.180
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  1.850 -1.513  0.082
[AH2+]1A[A@@H]2AA=A[A@H](A1)A2
 -1.325  0.279 -0.996
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  0.312  1.201  0.601
  1.531  0.942 -0.276
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  0.075 -0.006  1.537
a1aaa2A[A@@]3(AA=AA3)[AH+]a2a1
 -3.432 -0.920 -0.120
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  0.313  1.564 -0.074
  1.302  0.043  0.099
  2.205  0.087  1.240
  3.548 -0.006  0.915
  3.975 -0.123 -0.312
  2.476 -0.125 -1.289
  0.309 -1.043  0.124
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A1=A[A@H]2[A@@H](A1)Aa1aaaaa21
 -2.643 -1.142  0.763
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  0.650  0.933 -0.030
  1.891  1.355  0.452
  2.923  0.453  0.597
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A1AA[A@@H]2AA3=A(AA=AA3)A=A2A1
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  0.030 -1.551 -0.000
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  2.336  1.367 -0.023
  3.512  0.763  0.031
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a1aaa2aa3a([aH]a2a1)aa1aaaaa31
 -4.524  0.253 -0.000
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  0.371 -0.327  0.000
  0.158  1.137  0.000
 -1.130  1.612 -0.000
 -2.170  0.706 -0.000
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  1.333  1.718 -0.000
  2.358  0.825  0.000
  3.746  0.998  0.000
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  2.690 -1.582 -0.004
  1.835 -0.487  0.000
A1AAAAAAA[AH2+]AAAAAAAA[AH2+]1
  3.666 -1.220  0.315
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  2.836  2.369 -0.251
  3.566  1.197  0.409
  3.453  0.014 -0.470
a1aaa2AA3=A(AAa4[a+]aaa34)a2a1
 -3.987 -0.820 -0.001
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 -3.138  1.425  0.000
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  0.513  0.484  0.001
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  0.537 -1.895  0.000
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A1AA[A@H]2[A@@H](A1)Aa1aaaaa21
  2.999 -0.098 -0.880
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A1A[A@@H]2AA3=AAA=AA3[A@@H]2A1
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A1AAA2(AA1)AAa1a(aaa3aaaa13)A2
 -4.018  0.855 -0.948
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  0.165 -1.861  0.090
  0.835 -0.559  0.203
  0.086  0.565  0.569
  0.714  1.805  0.664
  2.060  1.936  0.408
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  4.132  0.676 -0.253
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  3.234 -1.335 -0.440
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A1AAA2=Aa3aaaaa3[AH+]A[A@H]2A1
 -3.991 -0.217  0.142
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  1.629 -0.740 -0.232
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a1aaa2a(a1)Aa1aa3aaaaa3[a+]a21
  4.613  0.272 -0.001
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  2.594  1.572  0.001
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  3.873 -0.899  0.000
  1.443 -1.894  0.000
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a1aaa2a(a1)aaa1a2[a+]a2aaaaa12
 -4.416  0.822 -0.001
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  0.524 -0.996 -0.000
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  0.734  1.245 -0.000
  1.990  0.776 -0.000
  3.238  1.419 -0.000
  4.386  0.683  0.001
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  3.139 -1.367 -0.000
  1.957 -0.635 -0.000
A1AAA2=A(A1)[AH+]A1=A(AAAA1)A2
  3.387  0.766 -0.870
  3.727 -0.609 -0.288
  2.452 -1.373 -0.057
  1.243 -0.708  0.211
  1.191  0.639  0.280
  2.430  1.477  0.090
  0.000  1.145  0.850
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 -3.388  0.767 -0.868
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  0.000 -1.533  0.418
[AH2+]1A[A@H]2AA=A[A@@H](A1)A2
 -1.340  0.246  0.992
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  0.280  1.212 -0.596
  1.501  0.983  0.286
  1.555 -0.434  0.801
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  0.087  0.008 -1.522
A1=A[A@H]2[A@H](A1)AAa1aaaaa21
  2.999  1.212  0.240
  1.778  1.625 -0.077
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  1.612 -0.712  0.377
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  1.131 -1.995 -0.275
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 -2.466 -0.944  0.169
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A1AAA2=A(A1)a1a(AA2)aa2aaaaa12
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  0.055  0.279  0.050
  0.238  1.634 -0.031
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 -2.102  1.970  0.051
  1.522  1.898 -0.098
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A1A[A@H]2A[A@H]3A=A[A@]2(A1)A3
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  1.617  0.381 -1.156
  0.387  0.869 -1.093
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  1.079  0.660  1.101
A1AA2=Aa3a(AA2A1)[aH]a1aaaaa31
  4.832  0.076  0.000
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  2.159 -0.583  0.000
  0.951 -1.096  0.000
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  0.018  1.067  0.000
  1.319  1.597  0.000
  2.405  0.759 -0.001
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A1Aa2a[a+]3a(=Aa4aaaaa34)aa2A1
  4.559 -0.526  0.322
  3.460 -1.512 -0.127
  2.172 -0.715 -0.097
  0.860 -1.145 -0.090
 -0.204 -0.199  0.290
  0.044  1.088 -0.034
 -1.109  1.729 -0.002
 -2.127  0.836 -0.000
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 -4.311 -0.144  0.024
 -3.748 -1.412 -0.012
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  1.428  1.572 -0.047
  2.468  0.641 -0.081
  3.967  0.840 -0.099
a1aaa2[a+](a1)[Aa][a+]1aaaaa21
 -3.502 -0.139  0.002
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 -1.506 -1.420 -0.002
 -0.744 -0.223 -0.001
 -1.387  0.921 -0.000
 -2.716  0.993  0.002
  0.000  2.484 -0.000
  1.387  0.921 -0.000
  2.716  0.993 -0.001
  3.502 -0.139 -0.000
  2.879 -1.376  0.002
  1.506 -1.420  0.002
  0.744 -0.223 -0.000
A1A2A[AH+]3A[AH+]1A[AH+](A2)A3
  1.317 -0.740 -0.892
  0.106 -0.026 -1.510
 -1.181 -0.725 -1.050
 -1.252 -0.681  0.426
 -0.086 -1.379  1.003
  1.165 -0.701  0.600
  1.139  0.701  1.057
 -0.024  1.405  0.479
  0.082  1.420 -0.995
 -1.269  0.722  0.884
a1aaa2A[AH2+]AA3=AA=A[A+]3a2a1
  2.749 -1.402 -0.460
  3.274 -0.154 -0.138
  2.440  0.866  0.294
  1.083  0.642  0.411
  0.167  1.680  0.984
 -0.570  2.448 -0.040
 -1.077  1.535 -1.088
 -1.625  0.279 -0.474
 -2.910 -0.091 -0.336
 -2.922 -1.353  0.297
 -1.636 -1.707  0.523
 -0.910 -0.529  0.344
  0.558 -0.595  0.049
  1.383 -1.623 -0.360
a1aaa2a(a1)a1AAA[A@H]3AAAa2a13
  3.626  0.663 -0.094
  3.638 -0.721 -0.091
  2.470 -1.461 -0.028
  1.272 -0.750  0.026
  1.258  0.671  0.026
  2.449  1.389 -0.037
 -0.048  1.088  0.081
 -0.558  2.461  0.004
 -2.064  2.515  0.208
 -2.799  1.330 -0.416
 -2.360  0.042  0.294
 -2.885 -1.194 -0.444
 -2.266 -2.461  0.153
 -0.756 -2.425  0.056
 -0.120 -1.160  0.090
 -0.850  0.010  0.174
a1aaa2a(a1)aaa1[aH]a3aaaaa3a21
 -3.887  1.282  0.095
 -2.849  2.123 -0.297
 -1.576  1.650 -0.427
 -1.292  0.315 -0.128
 -2.376 -0.572  0.103
 -3.669 -0.052  0.268
 -2.140 -1.958  0.164
 -0.883 -2.448  0.043
  0.231 -1.601 -0.038
  1.579 -1.878 -0.150
  2.306 -0.714 -0.105
  3.668 -0.446 -0.232
  4.131  0.768 -0.051
  3.335  1.775  0.301
  1.955  1.600  0.408
  1.407  0.360  0.089
  0.064 -0.211 -0.047
A1=AA2=A(AA1)Aa1aaa3aaaaa3a1A2
  4.392 -1.349  0.000
  3.061 -1.758  0.001
  2.055 -0.782 -0.000
  2.373  0.580 -0.001
  3.675  0.978 -0.001
  4.682  0.087 -0.001
  1.408  1.511 -0.000
  0.091  1.230  0.000
 -0.845  2.274  0.001
 -2.180  2.038  0.001
 -2.688  0.725  0.001
 -4.070  0.476  0.000
 -4.524 -0.809 -0.005
 -3.637 -1.882  0.001
 -2.288 -1.675  0.001
 -1.788 -0.369  0.001
 -0.356 -0.093  0.001
  0.634 -1.180  0.000
A1AAa2aa3a(aa4aaaaa34)[a+]a2A1
 -4.586 -0.216  0.406
 -4.299  0.971 -0.342
 -3.070  1.589  0.037
 -1.950  0.582  0.011
 -0.648  1.043  0.016
  0.416  0.115 -0.001
  0.055 -1.244 -0.023
  1.607 -2.108 -0.044
  2.705 -0.719 -0.017
  4.086 -0.571 -0.016
  4.589  0.662  0.002
  3.780  1.706  0.019
  2.475  1.604  0.020
  1.863  0.399  0.002
 -1.214 -1.718 -0.031
 -2.202 -0.777 -0.014
 -3.612 -1.312 -0.031
A1A=[A+]A2([A+]=A1)AAa1aaaaa21
 -3.393 -0.480  0.001
 -2.696 -0.453  1.191
 -1.409 -0.090  1.284
 -0.747  0.320 -0.001
 -1.411 -0.094 -1.283
 -2.696 -0.457 -1.189
 -0.553  1.820 -0.003
  0.772  2.046 -0.002
  1.510  0.862  0.000
  2.887  0.646  0.001
  3.387 -0.639  0.001
  2.528 -1.723  0.000
  1.159 -1.517 -0.001
  0.658 -0.235  0.000
A1A=A[a+]2a(=A1)[aH]a1aaaaa21
 -3.373 -0.131  0.018
 -2.931  1.198 -0.005
 -1.572  1.446 -0.005
 -0.695  0.417 -0.001
 -1.121 -0.836 -0.004
 -2.460 -1.122  0.001
 -0.048 -1.684 -0.014
  1.101 -0.910  0.004
  2.456 -1.206  0.005
  3.382 -0.182  0.005
  2.966  1.140  0.001
  1.623  1.449 -0.002
  0.678  0.425 -0.000
a1aa2a(a1)aaa1AA3(AAAA3)AAa21
 -4.148  1.021  0.328
 -2.924  1.586  0.155
 -1.986  0.476 -0.005
 -2.759 -0.695  0.090
 -4.039 -0.323  0.288
 -2.135 -1.931 -0.027
 -0.776 -1.997 -0.234
 -0.004 -0.837 -0.330
  1.331 -0.968 -0.551
  2.165  0.162 -0.323
  3.566 -0.084 -0.901
  4.552  0.017  0.282
  3.683 -0.292  1.527
  2.338  0.399  1.188
  1.542  1.397 -0.975
  0.196  1.674 -0.301
 -0.603  0.398 -0.212
A1A[A@H]2A[AH2+]A[A@@H](A1)A2
 -1.776 -0.001  0.529
 -1.155  1.422 -0.417
  0.354  1.261 -0.614
  1.054  1.209  0.742
  0.612 -0.000  1.466
  1.056 -1.208  0.741
  0.356 -1.260 -0.615
 -1.152 -1.423 -0.417
  0.653  0.001 -1.417
a1aaa2[A@H]3AA[A@H](A=A3)a2a1
 -2.721  0.674 -0.027
 -2.705 -0.709  0.015
 -1.499 -1.400  0.048
 -0.331 -0.690  0.037
  1.058 -1.300  0.075
  1.771 -0.839 -1.219
  1.727  0.681 -1.238
  1.034  1.336 -0.036
  1.764  0.741  1.174
  1.778 -0.588  1.222
 -0.348  0.703 -0.011
 -1.528  1.390 -0.040
a1aaa2A=A3AAA[A@@H]3[AH+]a2a1
  3.297 -0.616  0.006
  3.263  0.767  0.017
  2.055  1.436  0.040
  0.864  0.714  0.052
 -0.346  1.368  0.068
 -1.428  0.704 -0.178
 -2.711  1.111 -0.113
 -3.511  0.030  0.388
 -2.740 -1.254  0.126
 -1.470 -0.772 -0.556
 -0.301 -1.457  0.085
  0.904 -0.686  0.044
  2.121 -1.345  0.021
A1=Aa2a(AA1)aaa1Aa3aaaaa3Aa21
 -3.386  2.070  0.087
 -2.119  1.770 -0.199
 -1.706  0.354 -0.123
 -2.702 -0.633 -0.105
 -4.002 -0.249 -0.157
 -4.344  0.979  0.487
 -2.356 -1.974 -0.036
 -1.024 -2.347  0.018
 -0.017 -1.368  0.001
  1.401 -1.751  0.057
  2.402 -0.668  0.038
  3.767 -0.958  0.089
  4.686  0.068  0.070
  4.261  1.387  0.001
  2.914  1.691 -0.051
  1.966  0.664 -0.028
  0.620  0.965 -0.086
 -0.356 -0.005 -0.070
A1AA[A@H]2A=Aa3aaaaa3[A@H]2A1
  2.766  1.350  0.781
  3.416  0.047  0.309
  2.820 -0.352 -1.042
  1.314 -0.549 -0.907
  1.020 -1.672 -0.022
 -0.205 -1.806  0.539
 -1.232 -0.794  0.247
 -2.591 -1.069  0.411
 -3.521 -0.088  0.133
 -3.109  1.160 -0.306
 -1.762  1.438 -0.475
 -0.824  0.468 -0.206
  0.649  0.730 -0.400
  1.261  1.133  0.943
A1[A@H]2AAA[A@@H]2a2aa[aH]a12
 -0.008 -1.731  0.180
 -1.122 -0.844 -0.262
 -2.588 -0.857 -0.023
 -2.956  0.574 -0.277
 -1.741  1.406 -0.045
 -0.727  0.447  0.575
  0.722  0.528  0.199
  1.810  1.378 -0.004
  2.916  0.588 -0.233
  2.510 -0.725 -0.166
  1.179 -0.761  0.051
A1AAa2a[a+]a3aa4AA=AAa4a3a2A1
  2.766  2.025  0.411
  3.698  1.239 -0.342
  3.703 -0.138  0.032
  2.300 -0.689  0.018
  2.126 -2.078  0.013
  0.903 -2.679  0.009
 -0.161 -1.841  0.003
 -1.904 -2.182 -0.000
 -2.512 -0.519 -0.012
 -3.785  0.070 -0.019
 -3.856  1.421 -0.028
 -2.784  2.127 -0.029
 -1.598  1.646 -0.023
 -1.370  0.275 -0.013
 -0.087 -0.434 -0.003
  1.216  0.130  0.001
  1.349  1.629 -0.011
A1=Aa2a(AA1)aaa1a3aaaaa3AAa21
  3.958  1.377 -0.466
  2.650  1.544 -0.294
  1.785  0.406  0.032
  2.378 -0.873  0.127
  3.761 -1.008  0.112
  4.651  0.053 -0.355
  1.572 -2.006  0.181
  0.191 -1.905  0.160
 -0.393 -0.652  0.152
 -1.844 -0.416  0.007
 -2.727 -1.484 -0.122
 -4.078 -1.244 -0.282
 -4.553  0.058 -0.301
 -3.683  1.126 -0.178
 -2.328  0.901 -0.014
 -1.468  1.952  0.122
 -0.309  1.674  0.803
  0.429  0.497  0.314
A1AAA2=A(A1)[AH+]a1aaaaa1A=A2
  2.953  1.333 -0.907
  3.678 -0.012 -0.803
  2.677 -1.098 -0.517
  1.487 -0.823  0.197
  1.207  0.462  0.623
  2.187  1.583  0.394
  0.018  0.755  1.287
 -1.174  0.488  0.526
 -2.036  1.539  0.261
 -3.197  1.321 -0.463
 -3.500  0.055 -0.925
 -2.656 -1.005 -0.654
 -1.493 -0.801  0.090
 -0.716 -1.874  0.422
  0.558 -1.921  0.475
A1AA[A@H]2AA3=A(AA=AA3)A=A2A1
 -3.554  0.743 -0.528
 -3.735 -0.621  0.144
 -2.438 -1.382  0.081
 -1.258 -0.748  0.070
  0.030 -1.551 -0.000
  1.306 -0.742 -0.012
  1.204  0.653  0.035
  2.336  1.367  0.024
  3.512  0.763 -0.030
  3.630 -0.557 -0.076
  2.549 -1.337 -0.070
 -0.001  1.265  0.089
 -1.159  0.658  0.105
 -2.417  1.492  0.171
A1[AH2+]A[A@H]2AAa3aaaaa3A2A1
  2.846 -1.501 -0.154
  3.463 -0.274  0.397
  2.800  0.926 -0.164
  1.323  0.888  0.228
  0.589  2.103 -0.346
 -0.771  2.043  0.101
 -1.390  0.833  0.044
 -2.768  0.781  0.198
 -3.428 -0.432  0.161
 -2.716 -1.602 -0.029
 -1.345 -1.560 -0.186
 -0.673 -0.343 -0.153
  0.711 -0.328 -0.320
  1.360 -1.528  0.220
A1AA[A@H]2AA3=A(A=AAA3)A=A2A1
 -3.554 -0.743 -0.528
 -3.735  0.621  0.150
 -2.438  1.382  0.080
 -1.258  0.747  0.064
  0.030  1.551 -0.001
  1.306  0.742 -0.012
  1.204 -0.653  0.035
  2.336 -1.367  0.025
  3.512 -0.763 -0.029
  3.630  0.557 -0.075
  2.549  1.337 -0.069
 -0.001 -1.265  0.088
 -1.159 -0.658  0.104
 -2.417 -1.492  0.171
A1AA[A@H]2A(=AA3AA[A@@H]23)A1
  2.555  0.233 -0.734
  2.346 -1.099 -0.017
  0.863 -1.480  0.025
  0.122 -0.446  0.876
  0.438  0.917  0.280
 -0.690  1.523 -0.034
 -1.822  0.731  0.197
 -2.389  0.101 -0.856
 -1.889 -1.278 -0.516
 -1.395 -0.568  0.740
  1.863  1.367  0.040
A1AA[A@@H]2Aa3aaaaa3A[A@H]2A1
 -3.663  0.628  0.285
 -3.724 -0.667 -0.314
 -2.486 -1.483  0.076
 -1.237 -0.710 -0.351
  0.012 -1.437  0.092
  1.289 -0.693  0.052
  2.504 -1.363  0.112
  3.690 -0.646  0.067
  3.678  0.731 -0.036
  2.472  1.423 -0.095
  1.268  0.718 -0.049
 -0.024  1.431 -0.082
 -1.257  0.665  0.337
 -2.523  1.405 -0.090
A1A[A@@H]2A[AH2+]A[A@H](A1)A2
 -1.280  0.013  0.985
 -1.245 -1.250  0.235
 -0.012 -1.248 -0.674
  1.243 -1.231  0.201
  1.234 -0.016  1.043
  1.286  1.192  0.193
  0.023  1.248 -0.668
 -1.210  1.289  0.242
 -0.041  0.003 -1.557
A1AA[A@@H]2AA3=A(AAAA3)A=A2A1
  3.555 -0.743  0.527
  3.736  0.621 -0.145
  2.439  1.382 -0.080
  1.256  0.745 -0.066
 -0.029  1.552  0.002
 -1.304  0.743  0.013
 -1.203 -0.652 -0.033
 -2.335 -1.366 -0.022
 -3.510 -0.762  0.031
 -3.628  0.555  0.075
 -2.548  1.337  0.068
  0.001 -1.264 -0.088
  1.159 -0.658 -0.105
  2.417 -1.492 -0.171
A1AA2Aa3aaaaa3[AH+]A[A@@H]2A1
  3.595  0.584 -0.496
  2.802  0.761  0.828
  1.393  0.608  0.405
  0.257  1.244  0.800
 -0.999  0.719  0.277
 -1.969  1.539 -0.280
 -3.181  0.966 -0.635
 -3.387 -0.400 -0.437
 -2.392 -1.209  0.091
 -1.165 -0.641  0.430
 -0.119 -1.429  0.950
  0.995 -1.794 -0.040
  1.354 -0.382 -0.710
  2.820 -0.571 -1.178
a1aa2[A@H]3AA[A@H](A3)a2[aH]1
  2.501 -0.011  0.192
  1.768 -1.108  0.090
  0.442 -0.696 -0.124
 -1.001 -1.141 -0.345
 -1.765 -0.725  0.975
 -1.720  0.822  0.954
 -0.955  1.156 -0.367
 -1.494  0.010 -1.300
  0.472  0.663 -0.136
  1.756  1.031  0.061
a1aaa2a(a1)AAa1aaaaa1A12AAAA1
  3.891  0.883 -0.508
  3.586 -0.430 -0.820
  2.312 -0.889 -0.602
  1.301 -0.069 -0.075
  1.589  1.242  0.183
  2.901  1.697 -0.018
  0.667  2.331  0.659
 -0.636  1.996  0.891
 -1.505  1.219  0.256
 -2.749  1.806 -0.035
 -3.738  1.075 -0.653
 -3.500 -0.246 -0.989
 -2.275 -0.812 -0.709
 -1.268 -0.063 -0.085
  0.015 -0.795  0.142
  0.016 -1.958 -0.718
 -0.020 -3.126  0.121
 -0.593 -2.583  1.453
  0.009 -1.270  1.512
a1aaa2AAA[A@@H]3AA=A[A+]3a2a1
  2.710  1.510  0.421
  3.351  0.330  0.095
  2.613 -0.778 -0.288
  1.235 -0.692 -0.339
  0.448 -1.792 -0.729
 -0.417 -2.411  0.286
 -1.763 -1.713  0.351
 -1.756 -0.248  0.750
 -3.053  0.295  0.384
 -2.822  1.242 -0.637
 -1.558  1.374 -0.863
 -0.901  0.792  0.209
  0.582  0.491 -0.007
  1.330  1.596  0.373
A1AA=A2AA3=A(AAAA3)A[A@@H]2A1
  3.410 -0.746  0.641
  3.555  0.768  0.444
  2.193  1.379  0.282
  1.174  0.758 -0.242
 -0.064  1.411 -0.352
 -1.200  0.669 -0.123
 -1.152 -0.683  0.026
 -2.356 -1.386  0.231
 -3.522 -0.714  0.281
 -3.548  0.623  0.141
 -2.413  1.318 -0.055
  0.137 -1.460 -0.020
  1.217 -0.661 -0.754
  2.565 -1.277 -0.496
A1AAA2(AA1)AA[A@]1(AAAA=A1)A2
 -4.042  0.054 -0.389
 -3.281  1.207  0.269
 -1.896  1.333 -0.368
 -1.126  0.027 -0.177
 -1.885 -1.131 -0.821
 -3.271 -1.251 -0.182
 -0.912 -0.241  1.289
  0.399 -0.285  1.564
  1.205 -0.057  0.365
  2.059  1.201  0.545
  3.050  1.283 -0.623
  4.046  0.129 -0.495
  3.316 -1.165 -0.283
  2.080 -1.247  0.095
  0.251  0.146 -0.791
A1AAA2A[A@@H]3AAAA3A[A@@H]2A1
 -3.316  0.623  0.188
 -3.169 -0.736  0.730
 -2.146 -1.478 -0.146
 -0.930 -0.668 -0.300
  0.245 -1.338 -0.225
  1.549 -0.673 -0.568
  2.681 -1.260  0.298
  3.626 -0.066  0.547
  2.798  1.190  0.218
  1.458  0.742 -0.162
  0.309  1.438 -0.145
 -0.974  0.759 -0.562
 -2.126  1.472  0.132
A1A=A2A3AA[AH+](AA3)[A@@H]2A1
 -2.624  0.085 -0.001
 -1.681  1.127  0.022
 -0.524  0.741  0.266
  0.875  1.351  0.094
  1.353  0.785 -1.275
  0.744 -0.618 -1.421
  0.662 -1.246 -0.089
  1.856 -0.870  0.679
  1.738  0.588  1.136
 -0.540 -0.757  0.616
 -1.864 -1.191 -0.026
A1AAA2(AA1)A[A@H]1AAA[A@H]1A2
  3.137  0.788 -0.120
  2.777 -0.348  0.840
  1.769 -1.283  0.170
  0.504 -0.497 -0.189
  0.864  0.640 -1.149
  1.873  1.573 -0.477
 -0.074  0.046  1.000
 -1.425 -0.431  1.112
 -2.346  0.780  1.114
 -2.479  1.182 -0.162
 -2.428  0.026 -1.047
 -1.723 -1.091 -0.261
 -0.447 -1.390 -0.833
A1AAa2a[a+]a3aa4AAA=Aa4a3a2A1
 -2.666  2.138 -0.416
 -3.716  1.383  0.409
 -3.715 -0.080 -0.030
 -2.315 -0.637 -0.017
 -2.169 -2.032 -0.015
 -0.963 -2.662 -0.014
  0.120 -1.848 -0.009
  1.855 -2.230 -0.010
  2.503 -0.583  0.004
  3.789 -0.023  0.010
  3.882  1.328  0.021
  2.819  2.047  0.027
  1.627  1.582  0.021
  1.377  0.242  0.009
  0.075 -0.443  0.001
 -1.214  0.155 -0.000
 -1.281  1.658  0.016
A1AAA2=A(A1)a1aaa3aaaaa3a1AA2
  4.226 -1.144 -0.422
  4.556  0.022  0.513
  3.788  1.246  0.011
  2.316  0.922 -0.010
  1.860 -0.351 -0.069
  2.759 -1.537 -0.264
  0.408 -0.558  0.038
 -0.141 -1.850  0.161
 -1.484 -2.045  0.163
 -2.362 -0.949  0.063
 -3.756 -1.136  0.011
 -4.588 -0.038 -0.059
 -4.062  1.250 -0.082
 -2.716  1.459 -0.048
 -1.839  0.365  0.009
 -0.439  0.554  0.010
  0.077  1.798 -0.026
  1.399  2.000  0.009
a1aaa2A=a3a(aaa4aaaaa34)Aa2a1
  4.643  0.060 -0.001
  4.229  1.387 -0.002
  2.902  1.710 -0.001
  1.942  0.691  0.001
  0.627  0.960  0.001
 -0.283  0.007  0.001
  0.042 -1.323  0.000
 -0.947 -2.311 -0.001
 -2.220 -2.039 -0.001
 -2.675 -0.643  0.000
 -4.030 -0.313 -0.002
 -4.407  1.012 -0.001
 -3.454  2.021  0.000
 -2.110  1.718  0.001
 -1.707  0.384  0.001
  1.343 -1.706  0.000
  2.367 -0.659  0.001
  3.730 -0.957  0.001
a1aaa2[A@@H]3AA[A@@H](A3)a2a1
 -2.558 -0.694 -0.157
 -2.561  0.688 -0.162
 -1.375  1.386 -0.005
 -0.195  0.697  0.155
  1.251  1.158  0.347
  1.988  0.764 -0.994
  1.977 -0.784 -0.982
  1.255 -1.147  0.354
  1.782  0.010  1.281
 -0.193 -0.692  0.160
 -1.370 -1.386  0.004
a1aaa2a(a1)Aa1aaaa3[aH]aa2a13
 -3.902 -0.573  0.000
 -3.730  0.800  0.003
 -2.459  1.348  0.003
 -1.339  0.514  0.000
 -1.508 -0.888 -0.001
 -2.808 -1.419 -0.002
 -0.353 -1.807 -0.000
  0.998 -1.242 -0.005
  2.181 -1.992  0.002
  3.404 -1.312  0.003
  3.493  0.065  0.001
  2.329  0.836  0.000
  1.977  2.160 -0.001
  0.572  2.276 -0.002
  0.021  1.085 -0.001
  1.126  0.146  0.000
A1A=Aa2a(A1)aaa1a2aaa2aaaaa12
 -4.582  0.086  0.346
 -3.996  1.347 -0.226
 -2.695  1.448 -0.465
 -1.809  0.310 -0.158
 -2.357 -0.960 -0.018
 -3.843 -1.142 -0.182
 -1.537 -2.035  0.270
 -0.166 -1.880  0.374
  0.423 -0.640  0.151
 -0.422  0.493  0.008
  0.122  1.792  0.082
  1.448  1.991  0.222
  2.350  0.905  0.166
  3.731  1.119  0.287
  4.594  0.106 -0.015
  4.109 -1.129 -0.425
  2.767 -1.395 -0.411
  1.861 -0.414 -0.009
A1[AH2+]Aa2a(A1)[aH]a1aaaaa21
  3.392 -0.151 -0.414
  3.027  1.044  0.380
  1.710  1.564 -0.057
  0.721  0.427 -0.016
  1.079 -0.877  0.030
  2.521 -1.330  0.038
 -0.039 -1.664  0.062
 -1.156 -0.880  0.034
 -2.515 -1.191  0.046
 -3.401 -0.128  0.007
 -2.974  1.189 -0.043
 -1.643  1.524 -0.056
 -0.725  0.471 -0.017
A1=A[A@H]2[A@H](A1)Aa1aaaaa21
  3.111  1.130  0.239
  1.871  1.494 -0.046
  0.970  0.464 -0.510
  1.345 -0.842  0.337
  3.107 -0.667  0.071
  0.400 -1.712 -0.227
 -0.804 -0.939 -0.107
 -2.119 -1.327  0.065
 -3.111 -0.376  0.206
 -2.795  0.970  0.174
 -1.484  1.370 -0.021
 -0.493  0.436 -0.182
A1AAA2=A(A1)a1aa3AAAAa3aa1AA2
 -3.607  1.958 -0.428
 -4.463  0.994  0.404
 -4.130 -0.434 -0.021
 -2.642 -0.662  0.001
 -1.750  0.352 -0.000
 -2.151  1.800  0.006
 -0.319  0.020 -0.000
  0.649  1.028 -0.008
  1.977  0.701 -0.009
  3.003  1.806 -0.020
  4.307  1.270  0.396
  4.621  0.050 -0.365
  3.688 -0.970  0.003
  2.371 -0.635 -0.001
  1.421 -1.647  0.006
  0.073 -1.331  0.008
 -0.868 -2.298  0.017
 -2.174 -2.000  0.015
A1=AAAA=A[A@@H]2AAA[A@@H]2AA1
  1.482 -1.470 -0.397
  2.119 -0.751  0.483
  3.243  0.193  0.163
  2.677  1.624  0.118
  1.323  1.581 -0.570
  0.308  1.110  0.105
 -1.058  0.851 -0.415
 -2.088  1.387  0.475
 -3.194  0.628  0.369
 -2.928 -0.601 -0.393
 -1.404 -0.643 -0.548
 -0.837 -1.539  0.538
  0.358 -2.365  0.072
a1aaa2[aH+]a3=[A+]AA[a+]3a2a1
 -2.781  1.083 -0.058
 -3.138 -0.252  0.030
 -2.165 -1.230  0.094
 -0.824 -0.875  0.060
  0.349 -1.580 -0.254
  1.423 -0.743  0.041
  2.733 -0.796  0.038
  3.291  0.561 -0.053
  2.054  1.476 -0.106
  0.972  0.437  0.320
 -0.465  0.470 -0.029
 -1.449  1.446 -0.088
A1=A[A@@H]2AA[A@H](A1)[AH2+]2
 -1.636  0.249 -0.427
 -0.874  1.300 -0.160
  0.493  1.111  0.468
  1.428  0.649 -0.680
  1.191 -0.873 -0.774
  0.227 -1.200  0.382
 -1.219 -1.161 -0.117
  0.392 -0.078  1.305
A1AA[A@@H]2A=a3aaaa3[A@@H]2A1
  2.217  1.059 -0.913
  2.982 -0.234 -0.602
  1.966 -1.358 -0.448
  0.951 -1.087  0.645
 -0.320 -1.738  0.256
 -1.237 -0.843  0.089
 -2.934 -0.635 -0.423
 -3.007  1.143 -0.284
 -1.760  1.440  0.142
 -0.844  0.452  0.359
  0.551  0.353  0.846
  1.432  1.447  0.335
a1aaa2AA3=A(Aa2a1)a1aaaaa1AA3
 -4.187  1.460 -0.292
 -4.636  0.154 -0.359
 -3.759 -0.895 -0.157
 -2.422 -0.645  0.103
 -1.483 -1.796  0.321
 -0.045 -1.377  0.168
  0.317 -0.051  0.229
 -0.625  0.927  0.426
 -1.971  0.665  0.167
 -2.856  1.718 -0.030
  1.735  0.335  0.080
  2.088  1.687  0.144
  3.409  2.059  0.006
  4.381  1.095 -0.194
  4.037 -0.242 -0.257
  2.716 -0.633 -0.122
  2.376 -2.092 -0.197
  0.919 -2.361 -0.035
A1Aa2aa3a(aa2A1)[a+]a1aaaaa31
  4.559 -0.520  0.335
  3.459 -1.510 -0.102
  2.171 -0.712 -0.073
  0.859 -1.142 -0.057
 -0.186 -0.263 -0.030
  0.043  1.092 -0.017
  1.427  1.575 -0.034
  2.466  0.644 -0.061
  3.966  0.843 -0.081
 -1.111  1.734  0.012
 -2.129  0.840  0.019
 -3.521  0.974  0.048
 -4.312 -0.140  0.047
 -3.749 -1.408  0.018
 -2.379 -1.564 -0.010
 -1.559 -0.445 -0.009
A1A[A@H]2AA3=AAA=AA3[A@@H]2A1
  3.195  0.547  0.063
  2.769 -0.947 -0.051
  1.304 -0.844 -0.431
  0.286 -1.626  0.159
 -0.824 -0.808  0.092
 -2.085 -1.152 -0.004
 -3.063 -0.228 -0.095
 -2.691  1.194 -0.105
 -1.389  1.509  0.012
 -0.451  0.522  0.140
  0.966  0.498  0.333
  1.978  1.339 -0.112
A1AA=A2AA3=A(AAA=A3)A[A@H]2A1
  3.404 -0.747 -0.641
  3.549  0.767 -0.446
  2.188  1.379 -0.280
  1.167  0.758  0.244
 -0.066  1.418  0.357
 -1.213  0.676  0.122
 -1.160 -0.698 -0.024
 -2.357 -1.397 -0.229
 -3.516 -0.710 -0.279
 -3.512  0.646 -0.146
 -2.392  1.309  0.050
  0.133 -1.465  0.018
  1.210 -0.661  0.752
  2.560 -1.276  0.497
A1A[A@@H]2Aa3aaaaa3A[A@@H]2A1
  3.253  0.127 -0.910
  2.076 -0.871 -1.044
  1.551 -0.977  0.395
  0.204 -1.617  0.533
 -0.938 -0.703  0.195
 -2.202 -1.268  0.029
 -3.300 -0.464 -0.228
 -3.138  0.905 -0.321
 -1.884  1.460 -0.169
 -0.776  0.657  0.078
  0.563  1.322  0.175
  1.606  0.475  0.905
  2.985  0.954  0.363
a1aaa2AAA3=A(Aa2a1)a1aaaaa1A3
 -3.371  2.183 -0.613
 -4.263  1.133 -0.735
 -3.908 -0.138 -0.322
 -2.648 -0.354  0.229
 -2.188 -1.975  0.737
 -0.829 -2.434 -0.360
  0.345 -1.484 -0.220
  0.453 -0.285  0.402
 -0.536  0.468  0.964
 -1.771  0.697  0.367
 -2.120  1.972 -0.062
  1.861  0.175  0.323
  2.480  1.301  0.838
  3.844  1.445  0.568
  4.540  0.520 -0.174
  3.924 -0.620 -0.701
  2.574 -0.775 -0.438
  1.607 -1.823 -0.804
A1AAa2aa3=Aa4aaaaa4[a+]3aa2A1
  4.340 -1.091 -0.376
  4.592  0.191  0.427
  3.592  1.251 -0.032
  2.190  0.703 -0.005
  1.130  1.617 -0.026
 -0.246  1.115 -0.010
 -1.410  1.737 -0.023
 -2.413  0.827  0.004
 -3.809  0.938  0.007
 -4.580 -0.189  0.039
 -3.996 -1.447  0.068
 -2.623 -1.580  0.066
 -1.822 -0.448  0.034
 -0.479 -0.178 -0.321
  0.608 -1.100  0.045
  1.918 -0.653  0.035
  3.011 -1.691  0.076
A1AA[A@H]2Aa3aaaaa3A[A@@H]2A1
  3.663  0.630  0.293
  3.730 -0.659 -0.318
  2.493 -1.480  0.060
  1.234 -0.715 -0.350
 -0.015 -1.439  0.096
 -1.287 -0.697  0.063
 -2.505 -1.368  0.116
 -3.700 -0.638  0.066
 -3.677  0.740 -0.040
 -2.469  1.426 -0.097
 -1.266  0.717 -0.046
  0.023  1.419 -0.098
  1.256  0.661  0.336
  2.522  1.409 -0.080
A1AAA2(AA1)AAa1aaa3aaaaa3a1A2
  4.302  1.017 -0.881
  3.366  0.380 -1.601
  2.268 -0.139 -1.034
  2.017 -0.042  0.444
  3.136  0.690  1.127
  4.189  1.167  0.448
  1.890 -1.452  1.035
  0.917 -2.204  0.241
 -0.308 -1.552  0.107
 -1.422 -2.340 -0.244
 -2.653 -1.795 -0.409
 -2.835 -0.413 -0.228
 -4.096  0.184 -0.390
 -4.234  1.526 -0.208
 -3.143  2.317  0.147
 -1.907  1.772  0.317
 -1.726  0.390  0.131
 -0.458 -0.201  0.299
  0.694  0.688  0.694
A1A[A@H]2AA3=A(AAA3)A[A@H]2A1
  2.925 -0.133  0.936
  2.642 -1.007 -0.300
  1.305 -0.487 -0.901
  0.274 -1.229 -0.241
 -0.946 -0.651 -0.069
 -1.156  0.660 -0.197
 -2.594  1.001  0.087
 -3.285 -0.333  0.413
 -2.182 -1.362  0.296
 -0.068  1.636 -0.581
  1.290  0.987 -0.449
  1.793  0.919  1.004
A1AAa2a(A1)a1AAAAa1a1AAA=Aa21
 -3.212  1.832 -0.383
 -3.596  0.568  0.398
 -2.712 -0.484  0.011
 -1.381 -0.227  0.009
 -0.886  1.057  0.021
 -1.805  2.253  0.048
  0.496  1.282  0.010
  0.927  2.570  0.024
  2.279  2.827 -0.357
  3.190  1.868  0.420
  2.873  0.439 -0.026
  1.381  0.221 -0.009
  0.902 -1.085 -0.015
  1.771 -2.117 -0.029
  1.307 -3.373 -0.049
 -0.071 -3.663 -0.043
 -0.973 -2.646 -0.024
 -0.483 -1.314 -0.011
A1AA[A@H]2[A@H](A1)Aa1aaaaa21
  3.498 -0.118  0.281
  3.029  1.263 -0.165
  1.569  1.529  0.243
  0.735  0.414 -0.345
  1.180 -0.909  0.337
  2.556 -1.229 -0.220
  0.031 -1.822 -0.090
 -1.176 -0.890 -0.063
 -2.528 -1.168  0.055
 -3.452 -0.137  0.118
 -3.024  1.175  0.066
 -1.674  1.459 -0.071
 -0.745  0.433 -0.147
a1aaa2Aa3aaaa4[a+]aa(a2a1)a34
 -3.654  0.826  0.002
 -3.866 -0.549  0.002
 -2.792 -1.418 -0.000
 -1.489 -0.913 -0.001
 -0.341 -1.852 -0.004
  0.997 -1.246 -0.002
  2.200 -1.962 -0.001
  3.403 -1.249  0.007
  3.441  0.130  0.001
  2.249  0.863 -0.000
  1.871  2.168 -0.001
  0.561  2.247 -0.002
  0.009  0.998 -0.001
 -1.279  0.477 -0.000
 -2.374  1.335  0.002
  1.062  0.141 -0.001
A1AAA2=A(A1)a1aa3aaaaa3aa1AA2
 -3.660 -2.049  0.134
 -4.483 -0.912 -0.489
 -4.135  0.395  0.216
 -2.651  0.654  0.203
 -1.760 -0.336  0.019
 -2.203 -1.733 -0.132
 -0.307 -0.031 -0.011
  0.629 -1.041  0.050
  1.996 -0.719  0.029
  2.977 -1.723  0.098
  4.294 -1.380  0.088
  4.687 -0.045  0.007
  3.766  0.954 -0.065
  2.396  0.639 -0.061
  1.421  1.649 -0.150
  0.102  1.316 -0.130
 -0.893  2.293 -0.238
 -2.173  2.069  0.439
A1[AH2+]A[A@H]2AA[A@@H](A1)A2
  1.916  0.453 -0.017
  0.804  1.137 -0.709
 -0.175  1.662  0.252
 -1.238  0.655  0.629
 -1.684  0.093 -0.749
 -0.799 -1.133 -1.024
  0.095 -1.296  0.164
  1.590 -1.071  0.075
 -0.505 -0.496  1.378
A1=AA[A+]2A(=[A+]a3aaaaa23)A1
 -3.362 -0.149 -0.189
 -3.008  1.127 -0.190
 -1.606  1.599  0.082
 -0.650  0.398  0.393
 -1.099 -0.847  0.038
 -0.065 -1.637  0.011
  1.075 -0.893 -0.013
  2.431 -1.223 -0.051
  3.379 -0.224 -0.071
  2.996  1.109 -0.054
  1.661  1.452 -0.017
  0.691  0.461  0.004
 -2.445 -1.178  0.061
a1aaa2aaa3[a+]a4aaaaa4aa3a2a1
 -3.620 -1.870  0.004
 -4.489 -0.785 -0.001
 -4.011  0.494  0.000
 -2.629  0.717 -0.001
 -2.079  2.068  0.000
 -0.746  2.273  0.000
  0.177  1.199  0.000
  1.370  1.448  0.000
  2.264  0.627  0.000
  3.612  1.019  0.001
  4.600  0.059  0.001
  4.296 -1.309  0.000
  3.008 -1.743 -0.001
  1.962 -0.807 -0.001
  0.610 -1.191 -0.001
 -0.304 -0.134  0.000
 -1.748 -0.387 -0.001
 -2.267 -1.682 -0.001
A1AAA2=A(A1)a1aaa3AAAAa3a1AA2
 -4.160 -1.186  0.437
 -4.614  0.021 -0.394
 -3.787  1.234  0.029
 -2.316  0.910  0.003
 -1.850 -0.358 -0.001
 -2.746 -1.565 -0.001
 -0.396 -0.564 -0.012
  0.144 -1.856 -0.006
  1.498 -2.023 -0.007
  2.351 -0.916 -0.008
  3.695 -1.121 -0.002
  4.525 -0.017 -0.367
  4.094  1.167  0.394
  2.742  1.568 -0.019
  1.832  0.366 -0.012
  0.457  0.553 -0.011
 -0.072  1.795 -0.015
 -1.398  1.988 -0.010
A1AAA2(AA1)Aa1aaaaa1a1aaaaa21
  3.696  1.469  0.540
  2.358  1.803  1.202
  1.497  0.541  1.278
  1.243  0.011 -0.137
  2.585 -0.327 -0.794
  3.447  0.934 -0.871
  0.548  1.092 -0.942
 -0.873  1.281 -0.484
 -1.444  2.537 -0.486
 -2.757  2.702 -0.082
 -3.507  1.613  0.324
 -2.945  0.352  0.338
 -1.619  0.184 -0.042
 -0.977 -1.148 -0.003
 -1.710 -2.269  0.087
 -1.143 -3.444  0.088
  0.197 -3.589  0.043
  1.000 -2.503 -0.002
  0.402 -1.233 -0.060
A1=AAA2(AA1)a1aaaaa1a1aaaaa21
 -2.810 -2.132  0.001
 -2.130 -2.086  1.137
 -0.962 -1.447  1.201
 -0.418 -0.750 -0.018
 -0.947 -1.393 -1.230
 -2.308 -1.534 -1.118
  1.087 -0.794 -0.020
  1.987 -1.839 -0.040
  3.346 -1.584 -0.032
  3.807 -0.280 -0.015
  2.915  0.772  0.001
  1.542  0.522 -0.001
  0.381  1.446  0.012
  0.316  2.840  0.033
 -0.910  3.473  0.041
 -2.078  2.731  0.031
 -2.021  1.348  0.012
 -0.799  0.708  0.002
a1aaa2a[a+]3aaa4aaaaa4a3aa2a1
 -4.326  1.329 -0.079
 -4.683 -0.010  0.083
 -3.729 -1.004  0.156
 -2.367 -0.654  0.063
 -1.339 -1.588  0.117
 -0.062 -1.215  0.043
  0.835 -2.226  0.017
  2.158 -2.033 -0.103
  2.676 -0.666 -0.095
  4.046 -0.413 -0.177
  4.506  0.867 -0.054
  3.620  1.903  0.208
  2.262  1.672  0.287
  1.752  0.399  0.046
  0.318  0.083 -0.031
 -0.640  1.083 -0.202
 -2.008  0.756 -0.112
 -3.025  1.719 -0.175
A1=A[A@H]2AA[A@@H](A1)[AH2+]2
  1.637 -0.239  0.423
  0.888 -1.291  0.155
 -0.481 -1.115 -0.472
 -1.421 -0.665  0.678
 -1.199  0.859  0.775
 -0.238  1.199 -0.380
  1.206  1.169  0.124
 -0.393  0.085 -1.306
A1AA[A@@H]2AAA[AH2+][A@@H]2A1
  2.227 -0.510  0.492
  2.054  1.010  0.502
  0.563  1.353  0.512
 -0.101  0.773 -0.736
 -1.595  1.110 -0.714
 -2.237  0.460  0.515
 -2.001 -1.050  0.469
 -0.545 -1.310  0.471
  0.072 -0.748 -0.749
  1.563 -1.091 -0.758
A1=Aa2aa3a(aaa4aaaaa34)aa2AA1
  4.302 -1.370  0.342
  3.056 -1.741  0.078
  1.996 -0.716 -0.028
  0.659 -1.063  0.139
 -0.331 -0.099 -0.020
  0.064  1.260 -0.142
 -0.895  2.278  0.059
 -2.199  1.988  0.249
 -2.669  0.657  0.205
 -4.028  0.375  0.399
 -4.498 -0.881  0.154
 -3.637 -1.877 -0.288
 -2.301 -1.629 -0.450
 -1.764 -0.398 -0.085
  1.408  1.577 -0.394
  2.364  0.616 -0.295
  3.828  0.944 -0.442
  4.648  0.081  0.520
A1=AA=A2A(A1)Aa1aa3aaaaa3aa21
  4.602  0.275  0.001
  3.972  1.510 -0.000
  2.564  1.557 -0.001
  1.837  0.395 -0.001
  2.470 -0.815  0.000
  3.817 -0.895  0.001
  1.455 -1.877  0.001
  0.115 -1.188 -0.000
 -1.162 -1.654  0.000
 -2.213 -0.715 -0.001
 -3.556 -1.123  0.000
 -4.544 -0.186 -0.000
 -4.241  1.174 -0.000
 -2.951  1.606  0.003
 -1.900  0.668 -0.001
 -0.627  1.066 -0.001
  0.369  0.194 -0.001
a1aaa2AA[A@H]3a4aaaaa4AA3a2a1
 -3.757  1.520 -0.003
 -4.389  0.302 -0.178
 -3.656 -0.869 -0.199
 -2.279 -0.835 -0.054
 -1.506 -2.125 -0.078
 -0.025 -1.902 -0.385
  0.516 -0.813  0.545
  1.939 -0.472  0.257
  3.086 -1.240  0.229
  4.281 -0.592 -0.068
  4.334  0.763 -0.323
  3.183  1.558 -0.304
  1.968  0.906 -0.018
  0.599  1.427  0.067
 -0.257  0.413  0.247
 -1.648  0.393  0.115
 -2.383  1.566  0.144
A1AAa2a(=[A+]1)[aH+]a1aaaaa21
  3.405 -0.129 -0.235
  2.933  1.131  0.493
  1.599  1.600 -0.107
  0.682  0.453 -0.090
  1.126 -0.857 -0.099
  2.407 -1.249 -0.143
  0.048 -1.619  0.302
 -1.101 -0.906 -0.034
 -2.447 -1.249  0.010
 -3.364 -0.208  0.019
 -2.965  1.114 -0.009
 -1.625  1.473 -0.048
 -0.693  0.441 -0.057
a1aaa2A[A@]3(AA=AA3)[AH+]a2a1
 -3.431 -0.920  0.121
 -3.650  0.440  0.238
 -2.563  1.299  0.234
 -1.291  0.791  0.116
  0.314  1.564  0.075
  1.303  0.043 -0.099
  2.205  0.088 -1.240
  3.549 -0.005 -0.915
  3.976 -0.123  0.312
  2.477 -0.126  1.289
  0.310 -1.043 -0.124
 -1.036 -0.581 -0.004
 -2.157 -1.427  0.002
A1=Aa2a(AA1)aaa1aa3aaaaa3aa21
 -3.553 -1.989 -0.172
 -2.307 -1.674 -0.518
 -1.761 -0.354 -0.170
 -2.664  0.694 -0.024
 -4.144  0.410 -0.063
 -4.413 -0.973  0.532
 -2.220  2.003  0.117
 -0.903  2.328  0.100
  0.086  1.329 -0.019
  1.436  1.664 -0.096
  2.402  0.659 -0.061
  3.778  0.951 -0.167
  4.690 -0.052 -0.068
  4.301 -1.374  0.128
  2.990 -1.727  0.216
  1.989 -0.740  0.106
  0.629 -1.069  0.158
 -0.334 -0.084  0.001
a1aaa2A=a3a4aaaaa4aa[a+]3a2a1
  4.244  0.702  0.034
  4.368 -0.680  0.019
  3.259 -1.478  0.009
  1.984 -0.901  0.013
  0.732 -1.418  0.006
 -0.148 -0.445  0.015
 -1.620 -0.427  0.012
 -2.368 -1.601 -0.002
 -3.745 -1.530 -0.004
 -4.387 -0.299  0.008
 -3.666  0.873  0.023
 -2.269  0.827  0.025
 -1.526  1.961  0.044
 -0.218  1.934  0.041
  0.500  0.694 -0.316
  1.859  0.499  0.028
  2.998  1.293  0.038
A1AA2=AA3=A(AAa4aaaaa34)AA2A1
  4.864  0.249  0.071
  3.675  1.579  0.154
  2.195  0.592  0.040
  0.937  0.917  0.042
 -0.085  0.026 -0.054
  0.166 -1.288 -0.178
 -0.953 -2.281 -0.317
 -2.160 -1.862  0.518
 -2.508 -0.423  0.243
 -3.823 -0.007  0.255
 -4.131  1.320  0.012
 -3.124  2.236 -0.237
 -1.805  1.829 -0.254
 -1.493  0.494 -0.019
  1.603 -1.751 -0.179
  2.657 -0.706 -0.060
  3.979 -0.916 -0.045
a1aaa2[aH]a3=[A+]A=A[a+]3a2a1
 -2.758  1.094 -0.029
 -3.121 -0.243 -0.008
 -2.152 -1.226  0.002
 -0.809 -0.875 -0.009
  0.364 -1.622 -0.004
  1.432 -0.746 -0.028
  2.746 -0.693 -0.043
  3.141  0.596 -0.066
  2.030  1.376 -0.066
  1.000  0.416  0.304
 -0.444  0.472 -0.026
 -1.425  1.453 -0.031
A1A[A@@H]2AAa3aaaaa3[A@@H]2A1
  2.291  1.175 -1.032
  2.232 -0.367 -0.957
  1.921 -0.606  0.541
  1.149 -1.906  0.716
  0.017 -1.911 -0.154
 -0.821 -0.844 -0.075
 -2.138 -1.000 -0.492
 -3.016  0.063 -0.430
 -2.581  1.285  0.049
 -1.274  1.442  0.464
 -0.386  0.377  0.404
  1.029  0.605  0.870
  1.580  1.691  0.100
A1AA[A@H]2AAa3aaaaa3[A@@H]2A1
 -2.872  1.595 -0.143
 -3.487  0.395  0.563
 -2.871 -0.927  0.102
 -1.359 -0.876  0.126
 -0.701 -2.126 -0.454
  0.737 -2.191  0.062
  1.410 -0.846  0.037
  2.778 -0.813  0.293
  3.468  0.380  0.284
  2.800  1.560  0.018
  1.443  1.534 -0.236
  0.750  0.335 -0.224
 -0.738  0.357 -0.507
 -1.359  1.622  0.082
A1AAA2=AA3=A(AAAA3)A[A@@H]2A1
 -3.744  0.649 -0.336
 -3.653 -0.738  0.309
 -2.430 -1.459 -0.259
 -1.190 -0.645  0.013
 -0.000 -1.296  0.185
  1.190 -0.645  0.011
  1.244  0.702  0.089
  2.459  1.390 -0.082
  3.744  0.649 -0.336
  3.654 -0.739  0.305
  2.430 -1.459 -0.260
 -0.001  1.505  0.359
 -1.244  0.702  0.086
 -2.458  1.389 -0.088
[AH2+]1AAa2a(A1)[aH]a1aaaaa21
 -3.377 -0.125  0.401
 -3.061  1.084 -0.393
 -1.680  1.603  0.031
 -0.721  0.440  0.016
 -1.109 -0.851 -0.040
 -2.560 -1.272 -0.063
 -0.009 -1.658 -0.057
  1.136 -0.892 -0.023
  2.492 -1.201 -0.023
  3.426 -0.189  0.012
  3.027  1.140  0.053
  1.701  1.467  0.059
  0.736  0.458  0.023
A1AA[A+]2[A@@H](A1)Aa1aaaaa21
  3.278 -0.084  0.366
  2.954  1.259 -0.218
  1.453  1.531 -0.307
  0.729  0.351  0.241
  1.181 -0.856 -0.465
  2.458 -1.155  0.196
  0.071 -1.852 -0.072
 -1.138 -0.915  0.005
 -2.484 -1.202 -0.055
 -3.365 -0.127 -0.019
 -2.910  1.172  0.072
 -1.560  1.473  0.143
 -0.661  0.405  0.119
A1=AA2Aa3a(A=A2AA1)aa1AAAAa31
  4.232 -1.072  0.129
  3.034 -1.439 -0.210
  1.963 -0.536 -0.160
  0.700 -1.005 -0.138
 -0.389 -0.077 -0.067
 -0.031  1.281 -0.034
  1.238  1.675 -0.071
  2.207  0.805 -0.132
  3.644  1.271 -0.170
  4.438  0.240  0.532
 -1.593  2.118  0.058
 -2.655  0.698  0.051
 -4.152  0.674  0.111
 -4.631 -0.727 -0.295
 -3.810 -1.768  0.472
 -2.373 -1.784 -0.051
 -1.823 -0.361 -0.021
A1A=Aa2[aH]a3aa4aaaaa4aa3a2A1
  4.027 -1.345 -0.001
  4.498 -0.075 -0.001
  3.709  0.962 -0.001
  2.373  0.826  0.000
  1.350  1.738 -0.001
  0.127  1.097  0.005
 -1.110  1.553  0.000
 -2.138  0.696  0.000
 -3.464  1.162 -0.001
 -4.494  0.272 -0.001
 -4.255 -1.101 -0.001
 -2.986 -1.591  0.000
 -1.895 -0.702  0.000
 -0.639 -1.158  0.001
  0.367 -0.303  0.000
  1.827 -0.462  0.000
  2.695 -1.575  0.000
a1aaa2A[A@H]3AAA[A@H](A3)a2a1
  2.831 -0.779 -0.110
  2.925  0.568 -0.394
  1.798  1.383 -0.278
  0.572  0.828  0.128
 -0.499  1.648  0.253
 -1.795  1.079  0.407
 -2.371  0.606 -0.922
 -1.544 -0.545 -1.492
 -1.489 -1.691 -0.477
 -0.814 -1.165  0.801
 -1.722 -0.083  1.401
  0.494 -0.527  0.394
  1.620 -1.323  0.286
A1[AH2+]Aa2aa3aaa4aaaa4a3a2A1
 -2.934 -1.970  0.437
 -3.832 -1.131 -0.382
 -3.691  0.292  0.013
 -2.232  0.625  0.011
 -1.466  2.221  0.022
  0.232  1.702  0.010
  1.399  2.342  0.011
  2.547  1.706  0.002
  2.601  0.338 -0.011
  3.621 -0.576 -0.023
  3.073 -1.768 -0.033
  1.788 -1.671 -0.028
  1.443 -0.407 -0.014
  0.145  0.302 -0.001
 -1.204 -0.254 -0.001
 -1.487 -1.754 -0.013
A1AA[A@@H]2AA[AH2+]A[A@@H]2A1
  2.213  0.555 -0.518
  2.078 -0.969 -0.512
  0.595 -1.344 -0.509
 -0.073 -0.779  0.747
 -1.564 -1.134  0.724
 -2.213 -0.496 -0.506
 -2.050  0.970 -0.453
 -0.619  1.331 -0.471
  0.074  0.745  0.760
  1.555  1.122  0.741
a1aaa2A=A3a4aaaaa4AA[A+]3a2a1
  4.227  0.648 -0.057
  4.320 -0.728  0.067
  3.211 -1.535  0.118
  1.961 -0.906  0.038
  0.709 -1.397  0.066
 -0.143 -0.415 -0.029
 -1.620 -0.436 -0.019
 -2.356 -1.606 -0.120
 -3.737 -1.542 -0.121
 -4.378 -0.319 -0.025
 -3.654  0.852  0.092
 -2.269  0.808  0.104
 -1.508  1.964  0.249
 -0.162  2.065 -0.328
  0.522  0.753  0.200
  1.864  0.504 -0.093
  3.006  1.297 -0.141
A1AA[AH+]2AAa3aaaaa3[A@@H]2A1
  2.854  1.629  0.016
  3.488  0.329 -0.487
  2.819 -0.863  0.203
  1.374 -0.848 -0.118
  0.715 -2.047  0.440
 -0.667 -2.161 -0.205
 -1.401 -0.849 -0.092
 -2.773 -0.841 -0.293
 -3.488  0.340 -0.203
 -2.822  1.527  0.091
 -1.454  1.514  0.292
 -0.738  0.313  0.181
  0.745  0.364  0.433
  1.346  1.593 -0.252
A1AA=A2AA3=A(AA=AA3)A[A@H]2A1
 -3.415 -0.747  0.642
 -3.564  0.764  0.426
 -2.203  1.379  0.270
 -1.178  0.756 -0.242
  0.058  1.413 -0.348
  1.199  0.672 -0.119
  1.156 -0.679  0.023
  2.370 -1.377  0.217
  3.528 -0.702  0.270
  3.555  0.608  0.143
  2.408  1.319 -0.042
 -0.131 -1.457 -0.008
 -1.216 -0.666 -0.744
 -2.561 -1.287 -0.484
A1=[A+]A[A+]2A(=Aa3aaaaa23)A1
  3.317 -0.211  0.095
  3.069  1.105  0.089
  1.646  1.543 -0.183
  0.668  0.394  0.243
  1.060 -0.877 -0.079
  0.007 -1.644 -0.022
 -1.103 -0.878 -0.006
 -2.462 -1.206  0.051
 -3.362 -0.155  0.051
 -2.948  1.165 -0.004
 -1.608  1.513 -0.060
 -0.684  0.476 -0.062
  2.403 -1.228 -0.107
A1AA[A@@H]2AAa3aaaaa3[A@H]2A1
 -2.877 -1.590 -0.149
 -3.480 -0.395  0.577
 -2.868  0.929  0.116
 -1.357  0.876  0.122
 -0.702  2.126 -0.460
  0.737  2.191  0.057
  1.410  0.845  0.035
  2.777  0.814  0.292
  3.467 -0.379  0.287
  2.799 -1.561  0.024
  1.442 -1.535 -0.231
  0.750 -0.336 -0.223
 -0.737 -0.357 -0.509
 -1.363 -1.626  0.062
A1AAA2=A(A1)Aa1aa3aaaaa3a1A2
 -4.561 -0.317  0.275
 -4.406  1.055 -0.390
 -3.013  1.562 -0.141
 -1.933  0.679  0.053
 -2.114 -0.657 -0.002
 -3.478 -1.245 -0.279
 -1.076 -1.538  0.184
  0.218 -1.051  0.115
  1.336 -1.711 -0.014
  2.367 -0.843 -0.048
  3.747 -1.037 -0.172
  4.542  0.094 -0.172
  4.009  1.366 -0.055
  2.646  1.582  0.069
  1.825  0.461  0.072
  0.473  0.301  0.175
 -0.582  1.300  0.325
A1AAa2a[a+]a3aa4aaaaa4a3a2A1
 -2.808  1.975 -0.408
 -3.722  1.171  0.347
 -3.702 -0.205 -0.029
 -2.289 -0.729 -0.015
 -2.086 -2.114 -0.019
 -0.851 -2.688 -0.012
  0.196 -1.827 -0.003
  1.945 -2.137  0.004
  2.529 -0.464  0.015
  3.782  0.126  0.024
  3.855  1.455  0.031
  2.750  2.178  0.028
  1.549  1.656  0.020
  1.365  0.317  0.012
  0.091 -0.426  0.002
 -1.220  0.111 -0.002
 -1.382  1.608  0.011
[AH2+]1AAA2(AA1)A=Aa1aaaaa21
  3.481 -0.661 -0.001
  2.869 -0.073 -1.212
  1.386 -0.451 -1.252
  0.695  0.085 -0.000
  1.387 -0.455  1.251
  2.870 -0.077  1.212
  0.717  1.593  0.003
 -0.533  2.023  0.002
 -1.482  0.894 -0.000
 -2.878  0.849 -0.001
 -3.527 -0.369 -0.002
 -2.802 -1.547  0.003
 -1.418 -1.511 -0.002
 -0.761 -0.303 -0.000
A1AA[A@H]2Aa3aaaa3A[A@@H]2A1
 -3.471 -0.744  0.259
 -3.413  0.610 -0.456
 -2.208  1.398  0.061
 -0.910  0.675 -0.299
  0.276  1.519  0.194
  1.531  0.695  0.080
  2.867  1.133  0.109
  3.636  0.036 -0.031
  2.832 -1.037 -0.142
  1.554 -0.644 -0.075
  0.317 -1.503 -0.153
 -0.872 -0.696  0.388
 -2.145 -1.443  0.061
a1aaa2AA3A(=Aa2a1)Aa1aaaaa31
  4.519 -0.223 -0.001
  4.267  1.074 -0.001
  3.040  1.557  0.000
  1.952  0.691  0.000
  0.561  1.164  0.001
 -0.424  0.227  0.000
 -0.105 -1.107  0.000
  1.129 -1.543  0.000
  2.179 -0.706  0.000
  3.504 -1.158  0.000
 -1.387 -1.870  0.000
 -2.448 -0.845  0.000
 -3.841 -0.923  0.000
 -4.591  0.235 -0.001
 -3.963  1.469  0.000
 -2.584  1.557  0.000
 -1.811  0.403  0.000
a1aaa2AAA3=A(Aa4aaaa4A3)a2a1
 -3.238 -1.979  0.213
 -4.167 -0.957  0.114
 -3.756  0.353 -0.055
 -2.406  0.644 -0.125
 -1.962  1.916 -0.287
 -0.738  2.264  0.360
  0.329  1.235  0.067
 -0.026 -0.040 -0.108
  0.911 -1.048 -0.358
  2.248 -0.740 -0.160
  3.295 -1.514 -0.088
  4.386 -0.772  0.127
  4.042  0.491  0.192
  2.661  0.542  0.006
  1.764  1.691 -0.021
 -1.465 -0.389 -0.027
 -1.886 -1.701  0.143
A1=Aa2aaa3A=AA[A-]a3a2[A-]A1
 -3.514  0.297  0.008
 -2.851 -0.820  0.289
 -1.383 -0.854  0.131
 -0.688 -2.061  0.064
  0.684 -2.062 -0.065
  1.382 -0.855 -0.126
  2.848 -0.821 -0.295
  3.514  0.293 -0.015
  2.793  1.527  0.462
  1.433  1.549 -0.098
  0.688  0.364 -0.050
 -0.687  0.365  0.064
 -1.432  1.551  0.100
 -2.788  1.527 -0.470
a1aaa2AA3=AAa4aaaaa4A3=Aa2a1
 -4.203  1.442  0.000
 -4.627  0.118  0.000
 -3.710 -0.911  0.000
 -2.349 -0.628  0.001
 -1.449 -1.638  0.001
 -0.129 -1.349 -0.006
  0.806 -2.354  0.000
  2.179 -2.073  0.001
  2.662 -0.681  0.001
  4.027 -0.397  0.001
  4.454  0.915  0.000
  3.538  1.955 -0.001
  2.183  1.694 -0.001
  1.733  0.377  0.000
  0.294  0.060  0.000
 -0.609  1.015  0.000
 -1.918  0.714  0.000
 -2.874  1.745  0.000
a1aaa2A=A3AAA[A@H]3[AH+]a2a1
  3.300 -0.573 -0.164
  3.229  0.808 -0.197
  2.014  1.449 -0.072
  0.841  0.704  0.091
 -0.352  1.376  0.185
 -1.472  0.689  0.124
 -2.751  1.097  0.113
 -3.537 -0.001 -0.384
 -2.664 -1.232 -0.230
 -1.447 -0.790  0.074
 -0.234 -1.509  0.323
  0.923 -0.695  0.134
  2.149 -1.325  0.003
a1aaa2Aa3[aH]a4aaaaa4a3Aa2a1
  4.204  1.089  0.000
  4.515 -0.194 -0.001
  3.573 -1.125 -0.001
  2.241 -0.717  0.000
  1.127 -1.680  0.000
 -0.194 -1.148  0.000
 -1.433 -1.767 -0.001
 -2.430 -0.818 -0.001
 -3.820 -0.906  0.003
 -4.579  0.243 -0.003
 -3.973  1.493 -0.001
 -2.612  1.603  0.000
 -1.821  0.450  0.000
 -0.372  0.221  0.001
  0.671  1.076  0.001
  1.948  0.659  0.001
  2.960  1.520  0.000
A1A[A@H]2AA3=AAA=AA3[A@H]2A1
 -2.749  0.474 -0.858
 -2.843 -0.695  0.137
 -1.454 -0.729  0.805
 -0.538 -1.457 -0.028
  0.638 -0.781 -0.056
  1.830 -1.242 -0.389
  2.915 -0.445 -0.383
  2.761  0.965 -0.001
  1.529  1.396  0.334
  0.478  0.519  0.309
 -0.948  0.731  0.638
 -1.614  1.265 -0.509
a1aaa2a(a1)Aa1aaaa3AAA=A2a13
  4.001 -0.489  0.001
  3.782  0.884  0.001
  2.485  1.376  0.001
  1.414  0.492 -0.001
  1.633 -0.893 -0.001
  2.938 -1.369 -0.000
  0.601 -1.771 -0.001
 -0.697 -1.397 -0.001
 -1.716 -2.336 -0.000
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  0.017  0.982 -0.001
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A1=Aa2aa3a(aa2AA1)aa1AAAAa31
  4.364  1.086  0.032
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A1=AA2[A@@H](AAAa3aaaaa23)A1
  2.899 -1.245  0.447
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  0.819 -0.576  0.168
  1.654  0.252 -0.730
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A1AA[A@@H]2Aa3aaaa3A[A@H]2A1
  3.415  0.772 -0.156
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A1AA[A@@H]2A=a3aaaa3[A@H]2A1
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A1AA=AAA[A@@H]2A[A@H]2AAA=A1
  2.289 -0.317 -0.369
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  2.547  0.826  0.578
A1AA=A2Aa3[aH]aaa3A[A@@H]2A1
  3.120  0.727 -0.642
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  2.278  1.269  0.491
A1AA=A2AA3=A(AAAA3)A[A@H]2A1
  3.411  0.746  0.641
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a1aaa2a(a1)AAa1a2aaa2aaaaa12
  4.603 -0.082  0.002
  4.116  1.216  0.002
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  2.364 -0.940 -0.001
  3.740 -1.159  0.000
  1.401 -2.050 -0.001
  0.083 -1.798 -0.001
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A1AA[AH+]2AAa3aaaaa3[A@H]2A1
 -2.854  1.628  0.016
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  0.666 -2.162 -0.208
  1.400 -0.850 -0.094
  2.774 -0.844 -0.291
  3.488  0.338 -0.202
  2.823  1.525  0.088
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A1AAa2aa3[a+]a4aaaaa4a3aa2A1
  4.339 -1.087 -0.394
  4.589  0.192  0.414
  3.591  1.253 -0.043
  2.189  0.705 -0.019
  1.128  1.620 -0.039
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  1.916 -0.650  0.015
  3.009 -1.688  0.053
a1aaa2A=A[A+]3AAA[A@@H]3a2a1
 -2.600 -1.346 -0.049
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 -0.990  0.911  0.012
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  1.206  1.970  0.083
  1.857  0.638  0.410
  2.861  0.115 -0.568
  2.423 -1.326 -0.948
  1.603 -1.747  0.300
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A1AA[A@H]2A=a3aaaa3[A@@H]2A1
  2.857 -1.018 -0.205
  3.201  0.404  0.226
  2.140  1.411 -0.264
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  0.493 -0.401 -0.366
  1.435 -1.425  0.224
A1=AA=A2[A@@H](A1)Aa1aaaaa21
  3.453  0.054  0.151
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  0.741 -0.405 -0.074
  1.159  0.898 -0.060
  2.617  1.282 -0.100
  0.037  1.749 -0.009
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A1=AA[a+]2a(A1)[aH]a1aaaaa21
 -3.348 -0.169  0.154
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  1.107 -0.913  0.005
  2.457 -1.236  0.055
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  2.939  1.137  0.024
  1.601  1.484 -0.025
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A1AA[A@H]2AA[AH2+]A[A@@H]2A1
  2.478  0.758  0.282
  2.509 -0.674 -0.255
  1.268 -1.431  0.226
  0.014 -0.719 -0.283
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 -0.017  0.708  0.273
  1.216  1.467 -0.217
A1AA2AAAa3aa4A=AAAa4a(A1)a23
 -1.510 -2.821 -0.293
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 -3.257  0.383  0.534
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 -1.915  2.364 -0.148
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  0.477  1.867 -0.029
  1.576  1.009  0.014
  2.942  1.531  0.100
  3.960  0.629  0.124
  3.672 -0.748  0.065
  2.425 -1.226 -0.010
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  0.079 -0.886 -0.097
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A1AAa2aaa3[aH]a4aaaaa4a3a2A1
 -2.873  2.217 -0.315
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  0.228 -1.649 -0.011
  1.582 -1.924  0.011
  2.308 -0.749  0.015
  3.676 -0.493  0.029
  4.137  0.805  0.030
  3.246  1.870  0.017
  1.888  1.639  0.001
  1.407  0.330 -0.000
  0.061 -0.255 -0.014
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A1AA2=A(A1)a1aaa3AAAAa3a1AA2
  4.470 -0.650  0.318
  4.093  0.797 -0.068
  2.580  0.832 -0.043
  2.087 -0.431 -0.073
  3.215 -1.436 -0.121
  0.633 -0.612 -0.055
  0.065 -1.890 -0.086
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 -3.467 -1.083  0.001
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  0.358  1.755  0.022
  1.688  1.927  0.004
a1aaa2[A@H]3A=A[A@H](A3)a2a1
  2.557  0.695  0.094
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  1.369 -1.394 -0.030
  0.184 -0.697 -0.162
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 -1.949 -0.661  1.006
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  0.185  0.694 -0.158
  1.361  1.387 -0.034
A1AA2AAA3AAA[A@@H]3[A@@H]2A1
  2.494  1.321 -0.597
  2.683 -0.161 -0.187
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  1.006  1.630 -0.288
A1AA[a+]2a(=A1)[aH]a1aaaaa21
  3.419  0.124  0.168
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a1aa[a+]2a(=[A+]a3aaaaa23)a1
  3.430  0.137  0.039
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  0.674 -0.374 -0.310
  1.079  0.871  0.021
  0.011  1.648  0.009
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  2.512  1.187  0.024
a1aaa2aa3[aH]a4aaaaa4a3aa2a1
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  3.756 -0.986 -0.000
  4.573  0.124 -0.005
  4.030  1.400 -0.005
  2.662  1.571 -0.000
  1.826  0.457  0.006
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A1AA[A@@H]2AA[AH2+]A[A@H]2A1
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  2.471  0.659  0.273
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A1A=A2A3AA[AH+](AA3)[A@H]2A1
 -2.629  0.089 -0.008
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  0.872  1.350 -0.105
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A1AA[A@@H]2A[AH2+]A[A@@H]2A1
  2.166 -0.707  0.001
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  0.857 -1.475  0.124
A1AA[A+]2A(=[A+]a3aaaaa23)A1
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  2.442 -1.224  0.034
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A1A[A@@H]2[AH2+]A[A@H](A1)A2
  1.626  0.084  0.601
  1.024  1.323 -0.039
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  1.104 -1.240  0.078
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a1aaa2AAA3=A(Aa4aaaaa34)a2a1
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  0.739 -1.575 -0.143
  2.105 -0.957 -0.085
  3.360 -1.518 -0.167
  4.447 -0.654 -0.078
  4.279  0.711  0.085
  3.018  1.291  0.170
  1.916  0.430  0.082
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a1aaa2Aa3a(aaa4aaaaa34)Aa2a1
 -4.764  0.024  0.004
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  2.345 -2.006  0.002
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  4.111 -0.317  0.007
  4.484  0.988  0.001
  3.520  2.013 -0.004
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a1aaa2a(a1)aaa1a2aaa2aaaaa12
  4.602  0.064 -0.000
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  1.868 -0.377 -0.000
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  3.766  1.141 -0.000
  1.485  2.037 -0.000
  0.146  1.848 -0.000
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  0.416 -0.576 -0.000
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a1aaa2a(a1)Aa1aaaaa1a1aaaa21
  2.916 -2.325 -0.276
  3.436 -1.185 -0.863
  2.776  0.024 -0.745
  1.581  0.091 -0.032
  1.073 -1.056  0.573
  1.735 -2.263  0.443
 -0.082 -0.977  1.298
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 -3.583 -0.601 -0.866
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  0.317  3.822  0.187
  1.570  2.564  0.122
  0.849  1.396  0.042
A1=AA[A@@]2(AA1)AAa1aaaaa1A2
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 -1.163 -0.039  0.460
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  0.558 -1.744  0.200
  1.510 -0.736  0.057
  2.799 -1.112 -0.327
  3.783 -0.161 -0.492
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A1A[A@H]2AA[A@@H](A1)[AH2+]2
  1.506 -0.002  0.664
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 -1.149 -0.765  0.867
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  1.097  1.249 -0.118
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A1AAa2aa3a(aa2A1)aa1AA=AAa31
 -4.566  0.273 -0.405
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  0.412 -0.316 -0.023
  0.150  1.066  0.022
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  1.337  1.707  0.035
  2.363  0.833  0.017
  3.824  1.000  0.023
  4.604 -0.112  0.005
  4.080 -1.304 -0.023
  2.747 -1.507 -0.035
  1.871 -0.445 -0.018
A1AA2=A(A1)a1aa3AAAAa3aa1AA2
 -4.068 -1.646  0.345
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  0.476 -1.091 -0.026
  1.784 -0.696  0.001
  2.866 -1.747  0.019
  4.147 -1.141 -0.367
  4.384  0.085  0.412
  3.407  1.060  0.039
  2.109  0.658  0.016
  1.109  1.621  0.006
 -0.221  1.236 -0.021
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 -2.501  1.798 -0.054
A1AAA2=A(A1)Aa1aa3AAAa3aa1A2
  4.567  0.605 -0.615
  4.527 -0.762  0.076
  3.236 -1.474 -0.332
  2.045 -0.633  0.064
  2.128  0.711  0.079
  3.326  1.372 -0.248
  0.932  1.555  0.445
 -0.333  0.755  0.298
 -1.549  1.404  0.176
 -2.717  0.673  0.040
 -4.019  1.065 -0.093
 -4.716 -0.088 -0.603
 -3.937 -1.199 -0.123
 -2.667 -0.719  0.021
 -1.450 -1.366  0.140
 -0.279 -0.630  0.278
  0.907 -1.270  0.392
A1AA[a+]2a(AA1)[aH]a1aaaaa21
 -3.634  0.603 -0.250
 -2.625  1.220  0.720
 -1.322  1.516 -0.021
 -0.430  0.351  0.046
 -0.794 -0.894  0.158
 -2.219 -1.381  0.265
 -3.075 -0.705 -0.807
  0.303 -1.703  0.166
  1.411 -0.899  0.065
  2.779 -1.141  0.027
  3.659 -0.086 -0.082
  3.189  1.220 -0.154
  1.834  1.478 -0.118
  0.929  0.416 -0.009
A1A[A@@H]2AA[A@H](A1)[AH2+]2
  1.507  0.003 -0.663
  1.097 -1.249  0.118
 -0.404 -1.169  0.436
 -1.143 -0.778 -0.865
 -1.148  0.765 -0.868
 -0.412  1.166  0.431
  1.089  1.256  0.112
 -0.587  0.005  1.296
A1[AH2+]Aa2a(A1)aaa1A=AAAa21
  3.407 -0.373  0.382
  2.807 -1.488 -0.378
  1.410 -1.686  0.056
  0.689 -0.364  0.017
  1.391  0.828 -0.013
  2.754  0.835 -0.014
  0.712  2.047 -0.046
 -0.652  2.080 -0.051
 -1.377  0.884 -0.022
 -2.842  0.893 -0.026
 -3.480 -0.306  0.003
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 -1.390 -1.507  0.040
 -0.701 -0.349  0.012
A1[A@H]2AA3A[A@@H]1AA(=A3)A2
  0.832  1.295  0.823
  1.325 -0.155  0.791
  0.241 -1.127  1.257
 -1.129 -0.940  0.563
 -1.483  0.539  0.766
 -0.491  1.441  0.041
 -0.231  0.989 -1.415
  0.214 -0.498 -1.169
 -0.888 -1.068 -0.940
  1.610 -0.477 -0.717
[AH2+]1AAA2(AA1)AAa1aaaaa1A2
  3.545 -0.897 -0.541
  2.311 -0.985 -1.346
  1.531  0.327 -1.239
  1.183  0.593  0.226
  2.466  0.627  1.057
  3.218 -0.695  0.884
  0.496  1.872  0.340
 -0.720  1.927 -0.266
 -1.596  0.747 -0.121
 -2.945  0.799 -0.467
 -3.728 -0.326 -0.318
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 -1.845 -1.567  0.520
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  0.303 -0.472  0.725
A1AAa2aa3a(aa2A1)aa1AAA=Aa31
  4.528  0.275  0.410
  4.317 -0.932 -0.331
  3.123 -1.618  0.046
  1.949 -0.676  0.016
  0.669 -1.206  0.028
 -0.411 -0.326  0.004
 -0.174  1.059 -0.029
  1.072  1.507 -0.039
  2.116  0.697 -0.020
  3.496  1.310 -0.041
 -1.368  1.688 -0.044
 -2.389  0.807 -0.026
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 -4.564 -0.147 -0.005
 -3.997 -1.378  0.025
 -2.703 -1.539  0.030
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A1AA=A2[A@@H](A1)AAa1aaaaa21
 -3.509 -0.361  0.065
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 -1.399 -1.454  0.146
 -0.747 -0.370 -0.108
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 -2.896  0.973 -0.202
 -0.700  2.047  0.373
  0.729  2.030  0.034
  1.427  0.825  0.016
  2.814  0.816  0.066
  3.497 -0.384  0.037
  2.811 -1.585 -0.043
  1.431 -1.597 -0.091
  0.734 -0.392 -0.061
a1aaa2AA3=A(Aa2a1)a1aaaaa1A3
  4.296 -1.186 -0.001
  4.607  0.167 -0.001
  3.604  1.110  0.000
  2.271  0.700  0.001
  1.171  1.681  0.001
 -0.159  1.191  0.000
 -0.397 -0.178 -0.000
  0.638 -1.072 -0.000
  1.954 -0.669  0.000
  2.984 -1.606 -0.000
 -1.858 -0.405 -0.001
 -2.616 -1.576 -0.001
 -3.995 -1.503  0.004
 -4.634 -0.274 -0.001
 -3.897  0.897 -0.001
 -2.510  0.841 -0.000
 -1.463  1.890  0.000
A1A[A@@H]2Aa3aaaaa3[A@@H]2A1
 -2.859  0.463  0.893
 -2.895 -0.622 -0.194
 -1.492 -0.650 -0.818
 -0.603 -1.418  0.008
  0.612 -0.805  0.044
  1.861 -1.316  0.388
  2.973 -0.500  0.373
  2.861  0.828  0.005
  1.624  1.343 -0.340
  0.511  0.531 -0.321
 -0.948  0.796 -0.647
 -1.642  1.352  0.606
[AH2+]1A[A@@H]2AA[A@H](A1)A2
  1.664  0.001  0.467
  1.075  1.250  0.023
 -0.389  1.186 -0.399
 -1.234  0.770  0.830
 -1.233 -0.770  0.832
 -0.387 -1.188 -0.396
  1.077 -1.248  0.023
 -0.572 -0.002 -1.377
A1AA[A@@H]2AAA[AH2+][A@H]2A1
  2.470 -0.753  0.282
  2.501  0.672 -0.274
  1.263  1.434  0.204
  0.004  0.719 -0.290
 -1.237  1.477  0.186
 -2.490  0.720 -0.264
 -2.449 -0.704  0.293
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 -0.027 -0.704  0.272
  1.209 -1.467 -0.209
A1AA[A@@H]2AA[AH2+][A@@H]2A1
  1.883 -1.050  0.222
  2.021  0.452  0.494
  1.271  1.206 -0.604
 -0.187  0.823 -0.646
 -0.941  1.215  0.641
 -2.185  0.297  0.585
 -1.848 -0.820 -0.312
 -0.427 -0.696 -0.717
  0.409 -1.429  0.335
A1AA[A@H]2AAA[AH2+][A@@H]2A1
  2.470 -0.753 -0.282
  2.501  0.672  0.275
  1.263  1.434 -0.204
  0.004  0.719  0.290
 -1.237  1.477 -0.187
 -2.490  0.720  0.264
 -2.449 -0.704 -0.293
 -1.241 -1.397  0.197
 -0.027 -0.704 -0.272
  1.209 -1.467  0.209
a1aaa2A=A[A@@H]3AAA[A+]3a2a1
  2.608  1.439  0.145
  3.211  0.195  0.213
  2.457 -0.955  0.077
  1.088 -0.860 -0.130
  0.242 -2.067 -0.290
 -1.067 -1.952 -0.001
 -1.528 -0.603  0.463
 -3.025 -0.341  0.282
 -3.107  1.175 -0.036
 -1.630  1.654 -0.083
 -0.966  0.362 -0.388
  0.475  0.410 -0.195
  1.244  1.549 -0.058
A1AAA2=A(A1)[AH+]a1aaaaa1AA2
 -3.255 -1.288 -0.663
 -3.871  0.111 -0.539
 -2.761  1.118 -0.504
 -1.475  0.809 -0.003
 -1.216 -0.417  0.485
 -2.301 -1.481  0.515
 -0.021 -0.862  1.083
  1.212 -0.577  0.393
  2.013 -1.603 -0.077
  3.251 -1.303 -0.620
  3.684  0.008 -0.689
  2.876  1.037 -0.235
  1.628  0.742  0.288
  0.734  1.745  0.651
 -0.495  1.954 -0.084
a1aaa2a(a1)a1aaaaa1a1aaaaa21
 -3.580  1.127 -0.004
 -2.934  2.348  0.003
 -1.553  2.422  0.007
 -0.746  1.286  0.002
 -1.428  0.044 -0.001
 -2.824 -0.019 -0.004
 -0.695 -1.232  0.000
 -1.376 -2.450  0.001
 -0.669 -3.633  0.001
  0.717 -3.621  0.001
  1.405 -2.427 -0.004
  0.706 -1.218  0.001
  1.424  0.068  0.001
  2.819  0.009  0.004
  3.567  1.160  0.003
  2.911  2.371 -0.003
  1.524  2.454 -0.007
  0.732  1.309 -0.001
a1aaa2[AH+]AA3=AA=A[A+]3a2a1
 -2.653  1.429 -0.131
 -3.238  0.179 -0.041
 -2.453 -0.954  0.071
 -1.072 -0.840  0.093
 -0.294 -2.036  0.272
  1.087 -2.000 -0.341
  1.691 -0.629 -0.155
  2.977 -0.265 -0.107
  3.012  1.138  0.050
  1.733  1.575  0.096
  0.975  0.425  0.320
 -0.485  0.425 -0.014
 -1.275  1.554 -0.119
A1AA[A+]2[A@H](A1)Aa1aaaaa21
  3.271 -0.087 -0.391
  2.963  1.254  0.205
  1.464  1.530  0.321
  0.729  0.355 -0.225
  1.186 -0.856  0.471
  2.455 -1.167 -0.199
  0.059 -1.833  0.075
 -1.136 -0.913  0.014
 -2.483 -1.203  0.052
 -3.366 -0.131 -0.002
 -2.913  1.170 -0.089
 -1.562  1.474 -0.137
 -0.662  0.409 -0.093
A1AA=AAA[A@H]2A[A@@H]2AAA=A1
  2.581  0.252 -0.374
  2.161 -0.959  0.462
  1.646 -2.043 -0.449
  0.407 -2.457 -0.341
 -0.502 -1.853  0.698
 -1.910 -1.703  0.119
 -2.070 -0.299 -0.469
 -3.237  0.552  0.036
 -1.805  0.888  0.460
 -1.157  2.130 -0.153
  0.226  1.766 -0.697
  1.283  2.215  0.279
  2.378  1.511  0.429
A1AAa2a(A1)[a+]a1[AH+]AAAa21
 -3.321 -0.200  0.033
 -2.954  1.090  0.012
 -1.655  1.478 -0.018
 -0.692  0.451 -0.028
 -1.088 -0.896 -0.007
 -2.436 -1.223  0.024
  0.007 -1.640 -0.024
  1.068 -0.864 -0.056
  2.421 -1.143  0.256
  3.371 -0.177 -0.416
  2.995  1.092  0.362
  1.612  1.577 -0.086
  0.678  0.449 -0.057
A1AA[A@H]2AA3=A(AAAA3)A=A2A1
  3.530 -0.699 -0.541
  3.728  0.602  0.245
  2.457  1.407  0.149
  1.132  0.774  0.474
  0.032  1.484 -0.328
 -1.246  0.701 -0.176
 -1.188 -0.659 -0.051
 -2.359 -1.366  0.121
 -3.541 -0.722  0.153
 -3.614  0.613  0.011
 -2.493  1.348 -0.148
  0.026 -1.304 -0.131
  1.141 -0.687  0.126
  2.397 -1.498  0.097
a1aaa2a(a1)AAa1aa3aaaaa3aa21
 -4.413 -1.022 -0.024
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 -2.124 -1.691  0.243
 -1.723 -0.373  0.038
 -2.670  0.619 -0.217
 -4.010  0.296 -0.237
 -2.234  2.036 -0.480
 -1.011  2.388  0.361
  0.062  1.347  0.193
  1.397  1.720  0.180
  2.391  0.653  0.059
  3.761  0.929  0.032
  4.654 -0.099 -0.078
  4.214 -1.421 -0.160
  2.888 -1.722 -0.138
  1.938 -0.688 -0.032
  0.632 -0.953 -0.024
 -0.284 -0.009  0.070
A1=AA[A@@]2(AA=Aa3aaaaa23)A1
  3.208 -0.895 -0.640
  2.869 -1.092  0.610
  1.743 -0.531  1.178
  0.944  0.309  0.277
  0.890  1.692  0.727
 -0.057  2.565  0.165
 -1.192  2.094 -0.284
 -1.477  0.644 -0.206
 -2.766  0.156 -0.403
 -3.004 -1.202 -0.324
 -1.967 -2.075 -0.048
 -0.683 -1.596  0.149
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  1.923  0.177 -1.267
A1AAa2[aH]a3[AH+]AA[a+]3a2A1
 -2.766  1.070  0.052
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 -0.819 -0.895 -0.032
  0.326 -1.627 -0.072
  1.390 -0.747 -0.081
  2.752 -0.732  0.250
  3.307  0.565 -0.086
  2.041  1.438 -0.041
  0.929  0.471 -0.038
 -0.435  0.436 -0.011
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a1aa2[A@@H]3AA[A@@H](A3)a2a1
  2.651  0.693  0.178
  1.500  1.317  0.041
  0.355  0.660 -0.134
 -1.143  0.987 -0.322
 -1.803  0.524  1.016
 -1.683 -1.019  0.974
 -0.930 -1.299 -0.368
 -1.569 -0.186 -1.281
  0.443 -0.699 -0.163
  2.176 -0.976  0.062
A1AAA2(AA1)A=Aa1aaaaa1[AH+]2
  3.560  1.023  0.398
  2.278  1.213  1.212
  1.545 -0.124  1.331
  1.189 -0.637 -0.066
  2.472 -0.828 -0.879
  3.204  0.510 -0.998
  0.471 -1.956  0.051
 -0.851 -2.019  0.108
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 -3.003 -0.769  0.350
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 -3.086  1.586 -0.141
 -1.743  1.579 -0.473
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  0.356  0.386 -0.784
A1AAa2a(A1)aaa1aaa3aaaaa3a21
  3.743 -1.659  0.235
  2.661 -2.206 -0.703
  1.307 -1.761 -0.142
  1.268 -0.261 -0.022
  2.416  0.471  0.070
  3.789 -0.141  0.091
  2.325  1.874  0.152
  1.162  2.493  0.127
  0.019  1.819  0.019
 -1.201  2.524 -0.101
 -2.376  1.876 -0.211
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 -3.676 -0.188 -0.231
 -3.756 -1.527  0.013
 -2.618 -2.246  0.352
 -1.390 -1.645  0.382
 -1.259 -0.290  0.078
  0.031  0.402  0.012
A1AAa2a(=[A+]1)[aH]a1aaaaa21
  3.414  0.117  0.208
  2.936 -1.168 -0.470
  1.596 -1.603  0.143
  0.692 -0.448  0.080
  1.142  0.854  0.032
  2.426  1.240  0.068
  0.060  1.685 -0.052
 -1.095  0.900 -0.036
 -2.444  1.214 -0.086
 -3.389  0.207 -0.053
 -2.994 -1.116  0.036
 -1.652 -1.440  0.081
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[AH2+]1A[A@H]2AA[A@@H](A1)A2
 -1.486 -0.003  0.615
 -1.108  1.218 -0.131
  0.407  1.201 -0.405
  1.105  0.771  0.908
  1.109 -0.768  0.907
  0.412 -1.198 -0.406
 -1.103 -1.222 -0.132
  0.666  0.002 -1.358
A1=AAAA=A[A@@H]2AAA[A@H]2AA1
 -2.035  1.470 -0.512
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 -2.849 -0.513  0.751
 -2.302 -1.847  0.201
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  0.050 -1.269  0.177
  1.257 -0.614 -0.383
  2.540 -1.271 -0.128
  3.462 -0.300  0.094
  2.872  1.060  0.229
  1.380  0.767  0.317
  0.446  1.787 -0.300
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a1aaa2AAA[A@H]3AA=A[A+]3a2a1
  2.699  1.545 -0.393
  3.348  0.349 -0.150
  2.624 -0.779  0.199
  1.249 -0.703  0.303
  0.480 -1.822  0.677
 -0.458 -2.394 -0.287
 -1.800 -1.678 -0.254
 -1.706 -0.247 -0.750
 -2.968  0.424 -0.581
 -2.847  1.182  0.612
 -1.610  1.222  1.003
 -0.916  0.772 -0.122
  0.589  0.502  0.041
  1.320  1.626 -0.298
A1A[A@@H]2AAa3aaaaa3[A@H]2A1
  3.040 -1.160 -0.038
  3.080  0.356 -0.223
  1.604  0.727 -0.383
  1.131  1.986  0.320
 -0.362  2.141  0.007
 -1.112  0.835  0.028
 -2.490  0.883 -0.144
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 -2.619 -1.506 -0.049
 -1.247 -1.561  0.137
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  0.967 -0.452  0.409
  1.740 -1.573 -0.056
A1A[A@H]2[AH2+]A[A@@H](A1)A2
  1.670 -0.366  0.516
  0.729 -1.478  0.111
 -0.642 -1.066 -0.402
 -1.513 -0.438  0.615
 -1.043  0.931  0.827
 -0.112  1.249 -0.366
  1.333  1.047  0.086
 -0.424  0.120 -1.387
A1AA2[A@H](A1)[AH+]a1aaaaa21
 -3.045  0.698  0.539
 -1.590  1.213  0.675
 -0.920  0.678 -0.535
 -1.473 -0.690 -0.731
 -2.856 -0.715 -0.058
 -0.539 -1.517  0.042
  0.678 -0.843  0.057
  1.965 -1.267  0.355
  3.019 -0.373  0.305
  2.793  0.948 -0.038
  1.513  1.381 -0.331
  0.450  0.490 -0.283
A1A=A[A@@]2(A=AAa3aaaaa23)A1
  2.866 -0.975 -0.456
  2.807 -0.727  0.884
  1.750  0.040  1.213
  1.027  0.327 -0.083
  1.006  1.801 -0.357
 -0.138  2.522 -0.219
 -1.290  1.956  0.170
 -1.457  0.613  0.082
 -2.740  0.082  0.118
 -2.927 -1.283  0.032
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 -0.365 -0.233 -0.040
  1.852 -0.393 -1.126
A1AA[A@H]2AAa3aaaaa3[A@H]2A1
  2.764 -1.488 -0.581
  3.436 -0.128 -0.377
  2.874  0.522  0.888
  1.368  0.706  0.758
  1.038  1.664 -0.388
 -0.433  2.061 -0.272
 -1.304  0.843 -0.105
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 -3.531 -0.077 -0.189
 -3.023 -1.329  0.192
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  0.672 -0.625  0.493
  1.260 -1.283 -0.759
a1aaa2aa3aa4aaaaa4a3[aH]a2a1
  4.271  1.137 -0.001
  4.534 -0.230 -0.002
  3.517 -1.135 -0.001
  2.181 -0.686  0.001
  1.176 -1.568  0.001
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 -3.826 -0.964 -0.001
 -4.610  0.173 -0.001
 -4.026  1.430 -0.001
 -2.655  1.564  0.000
 -1.840  0.425  0.001
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  0.629  1.164  0.001
  1.921  0.704  0.001
  2.988  1.603 -0.000
a1aaa2a(a1)Aa1aaaa3AA=AA2a13
 -3.956 -0.535  0.000
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 -2.425  1.308  0.000
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 -1.595 -0.952  0.001
 -2.898 -1.425  0.000
 -0.555 -1.825  0.000
  0.729 -1.379 -0.005
  1.780 -2.287  0.001
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  2.606  1.873  0.000
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a1aaa2[aH+]a3aaaaa3[aH+]a2a1
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  0.004 -1.430 -0.286
  1.209 -0.680 -0.099
  2.401 -1.382  0.028
  3.589 -0.703  0.190
  3.596  0.694  0.239
  2.395  1.404  0.111
  1.210  0.718 -0.056
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A1AAA2=A(A1)a1aa3aaaa3aa1AA2
  3.426  1.879  0.399
  4.245  0.868 -0.413
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  2.358 -0.708  0.015
  1.507  0.340 -0.008
  1.965  1.772 -0.037
  0.062  0.066 -0.004
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  1.836 -2.027  0.027
a1aaa2aaa3a4aaaaa4[aH]a3a2a1
 -3.714 -1.566 -0.006
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 -0.285  1.985 -0.001
  0.460  0.800  0.001
  1.902  0.500  0.000
  3.048  1.292 -0.004
  4.294  0.694 -0.005
  4.404 -0.693 -0.002
  3.276 -1.484  0.002
  2.013 -0.899  0.003
  0.736 -1.434  0.005
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A1AA[A@H]2Aa3aaaaa3A[A@H]2A1
  3.227  0.632  0.703
  2.786 -0.721  1.264
  1.428 -0.978  0.897
  1.214 -1.021 -0.512
 -0.147 -1.398 -0.842
 -1.169 -0.588 -0.363
 -2.424 -1.185 -0.208
 -3.502 -0.453  0.245
 -3.354  0.888  0.551
 -2.119  1.488  0.410
 -1.027  0.755 -0.039
  0.533  1.570 -0.183
  1.538  0.362 -1.107
  3.019  0.653 -0.815
a1aaa2[aH+]a3[aH]aa[a+]3a2a1
 -2.809  1.004  0.101
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  0.486 -1.449  0.074
  1.429 -0.608 -0.518
  2.608 -0.766  0.045
  3.070  0.433  0.455
  2.145  1.373  0.135
  0.987  0.548 -0.177
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A1AA2A[A@@H]3AAAA3A[A@@H]2A1
 -3.331 -0.081  0.363
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  0.040 -1.424 -0.166
  1.264 -0.649 -0.599
  2.519 -1.209  0.097
  3.331  0.081  0.363
  2.287  1.176  0.409
  1.129  0.734 -0.104
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A1A[A@H]2AAa3aaaaa3[A@@H]2A1
 -3.121 -1.087 -0.033
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 -1.027  1.981  0.287
  0.387  1.985  0.035
  1.092  0.824  0.026
  2.469  0.887 -0.160
  3.225 -0.266 -0.195
  2.619 -1.500 -0.044
  1.252 -1.574  0.151
  0.491 -0.425  0.188
 -0.977 -0.467  0.404
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A1AAA2=A(A1)Aa1aaaaa1[AH+]A2
 -3.258 -1.303 -0.633
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 -1.475  0.804 -0.016
 -1.218 -0.412  0.496
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 -0.022 -0.796  1.009
  1.211 -0.577  0.405
  2.010 -1.613 -0.045
  3.248 -1.325 -0.595
  3.682 -0.015 -0.690
  2.876  1.023 -0.256
  1.627  0.739  0.274
  0.753  1.799  0.680
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a1aaa2A=a3aaa4AAAa4[a+]3a2a1
  3.039 -1.775  0.015
  3.885 -0.675  0.017
  3.378  0.593  0.021
  1.993  0.791  0.022
  1.213  1.898  0.026
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  1.136 -0.324  0.020
  1.670 -1.605  0.016
A1A[A@@H]2Aa3aaaaa3A[A@H]2A1
 -3.979  0.010 -0.091
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  0.974  0.687 -0.060
  2.176  1.379 -0.135
  3.383  0.703 -0.099
  3.393 -0.682  0.013
  2.192 -1.372  0.088
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A1AAA2(AA1)a1aaaaa1a1aaaaa21
  2.905 -2.231 -0.001
  2.390 -1.514 -1.250
  0.859 -1.529 -1.252
  0.342 -0.823  0.000
  0.860 -1.529  1.252
  2.390 -1.515  1.249
  0.782  0.618  0.000
  2.028  1.215  0.000
  2.094  2.602  0.000
  0.919  3.332  0.000
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a1aaa2aa3aa4aa[aH]a4aa3aa2a1
  4.448  0.697  0.001
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  3.293 -1.413 -0.000
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  0.907 -1.403 -0.001
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 -3.963 -1.096  0.001
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 -2.650  0.740 -0.000
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  0.907  1.402 -0.001
  2.055  0.733 -0.000
  3.293  1.410 -0.000
A1AAA2=AA3=A(AAAA3)A[A@H]2A1
  3.762  0.618  0.109
  3.460 -0.734  0.762
  2.443 -1.478 -0.106
  1.195 -0.645 -0.250
 -0.008 -1.280 -0.396
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 -1.229  0.710 -0.084
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 -3.658 -0.713 -0.204
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  1.252  0.704 -0.237
  2.475  1.376 -0.070
A1AAAAAA2AAA[A@@H]2AAAAAAAA1
 -3.681 -1.556 -0.334
 -2.733 -2.550  0.339
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  1.062 -2.514  0.095
  1.200 -1.013  0.117
  2.380 -0.444 -0.202
  3.596 -1.170 -0.571
  4.781 -0.215 -0.377
  4.166  1.192 -0.324
  2.649  0.994 -0.243
  2.116  1.652  1.004
  0.817  2.084  1.018
  0.059  1.817 -0.231
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 -2.329  2.427 -0.479
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[AH2+]1AAa2[aH]a3aaaaa3a2AA1
  3.665 -0.534 -0.241
  3.096  0.713 -0.788
  2.230  1.409  0.264
  0.811  0.903  0.157
 -0.319  1.675  0.156
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  0.470 -0.395  0.050
  1.433 -1.551 -0.021
  2.728 -1.173  0.704
A1A[AH2+][A@@H]2AAA[A@@H]2A1
  1.852  1.045 -0.285
  1.917 -0.460 -0.597
  1.278 -1.186  0.526
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  0.380  1.454 -0.284
a1aaa2[aH]a3=[A+]AA[a+]3a2a1
 -2.782  1.087 -0.026
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  0.354 -1.615 -0.009
  1.423 -0.738 -0.029
  2.733 -0.790 -0.038
  3.290  0.570 -0.061
  2.052  1.486 -0.065
  0.972  0.426  0.310
 -0.466  0.475 -0.033
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A1A=A[A@]2(A=AAa3aaaaa23)A1
 -2.867  0.981  0.447
 -2.804  0.724 -0.892
 -1.746 -0.045 -1.213
 -1.028 -0.325  0.088
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  0.135 -2.521  0.231
  1.285 -1.956 -0.178
  1.456 -0.613 -0.088
  2.740 -0.083 -0.124
  2.929  1.280 -0.034
  1.840  2.123  0.094
  0.562  1.599  0.130
  0.366  0.234  0.044
 -1.855  0.402  1.123
a1aaa2[aH]a3aa4aaaa4aa3a2a1
 -3.796  1.366 -0.001
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  0.184 -1.076 -0.001
  1.435 -1.494 -0.001
  2.445 -0.622  0.000
  3.766 -0.769  0.000
  4.342  0.380  0.001
  3.472  1.331  0.001
  2.207  0.728  0.000
  0.899  1.221  0.000
 -0.097  0.364 -0.001
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a1aaa2Aa3a(aaa4AAAa34)Aa2a1
 -4.468 -0.085  0.283
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  0.629  0.162 -0.196
  0.323 -1.220 -0.122
  1.338 -2.167  0.033
  2.680 -1.789  0.124
  2.981 -0.439  0.054
  4.174  0.190  0.116
  3.869  1.573  0.390
  2.541  1.755 -0.143
  1.966  0.536 -0.106
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 -2.158 -0.641 -0.065
 -3.474 -1.038  0.148
A1AAA2=A(A1)AA1=A(AAA=A1)A2
  3.634  0.726 -0.277
  3.701 -0.643  0.410
  2.419 -1.385  0.150
  1.211 -0.700 -0.072
  1.160  0.648 -0.038
  2.397  1.465  0.244
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a1aaa2a(a1)Aa1aaaa3AAAA2a13
 -4.056  0.297 -0.321
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  0.939  1.483  0.088
  2.056  2.279 -0.129
  3.298  1.702 -0.310
  3.422  0.331 -0.264
  2.313 -0.475 -0.044
  2.535 -1.964  0.009
  1.225 -2.719 -0.203
  0.172 -2.128  0.742
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  1.055  0.093  0.116
A1AAA2=Aa3aaaaa3AA[A@@H]2A1
  3.471  0.705  0.474
  3.694 -0.712 -0.044
  2.497 -1.199 -0.840
  1.191 -0.714 -0.332
  0.052 -1.371 -0.648
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 -2.205 -1.476  0.474
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  0.666  1.741 -0.188
  0.994  0.424  0.640
  2.270  0.717  1.417
a1aaa2AA[A@@H]3AAA[A+]3a2a1
 -2.588 -1.465  0.149
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  1.029  1.956  0.039
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  3.119 -1.141 -0.056
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A1=AA2=[A+]a3aaaaa3[A+]2AA1
 -3.313  0.209 -0.022
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  1.070  0.880 -0.002
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  3.371  0.200 -0.076
  2.984 -1.130  0.002
  1.648 -1.466  0.083
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A1A[A@@H]2Aa3aaaaa3[A@H]2A1
 -3.313  0.645 -0.037
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  0.858 -0.871  0.099
  2.196 -1.211 -0.054
  3.156 -0.225 -0.156
  2.786  1.107 -0.105
  1.459  1.460  0.061
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a1aaa2AA[A@@H]3A[A@@H]3a2a1
 -2.575 -0.827  0.151
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  0.950  1.569 -0.345
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  1.183 -1.260  0.098
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A1AA=A2[A@@H](A1)Aa1aaaaa21
 -3.285  0.141  0.517
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A1A[A@H]2Aa3aaaaa3[A@@H]2A1
 -3.307  0.651  0.022
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  2.199 -1.210  0.035
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  2.783  1.109  0.106
  1.454  1.461 -0.040
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[AH2+]1AAA2(AA1)AAa1aaaaa21
  3.464 -0.647 -0.250
  2.824  0.308 -1.180
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  0.692  0.072  0.095
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  2.902 -0.488  1.109
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a1aaa2[aH+]a3=AA=A[a+]3a2a1
 -2.757  1.091  0.005
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  2.032  1.372 -0.028
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a1aaa2a(a1)Aa1aaaa3aaaa2a13
 -4.025  0.571 -0.002
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  0.851  1.394  0.001
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a1aaa2Aa3a(Aa2a1)aa1aaaaa31
  4.556 -0.368 -0.003
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A1=Aa2aa3Aa4aaaaa4Aa3aa2AA1
  4.874 -0.750  0.144
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  0.043  0.703 -0.055
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  4.849  0.703  0.536
A1Aa2[aH+]a3aaaaa3[aH+]a2A1
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  0.944 -0.690 -0.078
  2.165 -1.336  0.032
  3.330 -0.598  0.139
  3.278  0.783  0.135
  2.062  1.434  0.025
  0.889  0.703 -0.083
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A1=A[A@@H]2A=AA=A[A@@H]2AA1
 -1.702  0.969 -0.839
 -0.598  1.492 -0.288
  0.163  0.778  0.791
  1.642  0.974  0.593
  2.335  0.134 -0.168
  1.646 -0.988 -0.827
  0.467 -1.396 -0.373
 -0.157 -0.714  0.791
 -1.600 -0.899  0.703
 -2.192 -0.351 -0.380
A1AA[A@H]2A=a3aaaa3[A@H]2A1
  2.659 -1.027 -0.529
  2.676  0.426 -1.022
  2.254  1.315  0.143
  0.938  0.923  0.736
 -0.197  1.646  0.167
 -1.191  0.822  0.028
 -2.899  0.738 -0.482
 -3.150 -1.003 -0.178
 -1.935 -1.385  0.272
 -0.916 -0.485  0.368
  0.533 -0.530  0.748
  1.226 -1.435 -0.251
A1AA=A2[A@H](A1)AAa1aaaaa21
 -3.526 -0.248  0.011
 -2.814 -1.352 -0.243
 -1.423 -1.331 -0.216
 -0.747 -0.263  0.070
 -1.392  1.037  0.401
 -2.898  1.061  0.351
 -0.804  2.140 -0.488
  0.941  2.357 -0.032
  1.573  0.711 -0.004
  2.944  0.525 -0.031
  3.481 -0.738  0.005
  2.648 -1.842  0.053
  1.281 -1.674  0.076
  0.731 -0.384  0.049
A1AA[A@@H]2AA=[A+][A@@H]2A1
  1.856  0.702 -0.371
  1.905 -0.631 -0.374
  0.937 -1.421  0.120
 -0.298 -0.783  0.723
 -1.425 -1.147 -0.151
 -2.014 -0.002 -0.595
 -1.474  1.084 -0.171
 -0.332  0.769  0.704
  0.842  1.432  0.115
a1aaa2[aH]a3aaaaa3[aH+]a2a1
 -3.565  0.718 -0.001
 -3.587 -0.672  0.004
 -2.409 -1.392 -0.002
 -1.185 -0.718 -0.001
  0.001 -1.418  0.000
  1.185 -0.717  0.000
  2.402 -1.388  0.000
  3.584 -0.678  0.000
  3.577  0.710  0.000
  2.386  1.406  0.000
  1.163  0.697  0.000
 -0.000  1.356  0.000
 -1.167  0.693  0.000
 -2.384  1.398 -0.001
a1aa[a+]2a(a1)[aH]a1aaaaa21
 -3.414 -0.122 -0.000
 -2.945  1.178  0.004
 -1.578  1.412 -0.002
 -0.697  0.403 -0.001
 -1.107 -0.864 -0.001
 -2.484 -1.167 -0.000
 -0.010 -1.699 -0.000
  1.122 -0.901 -0.000
  2.483 -1.174  0.001
  3.392 -0.136  0.001
  2.953  1.179  0.000
  1.605  1.466 -0.001
  0.676  0.426 -0.001
a1aaa2A=A[A@H]3AAA[A+]3a2a1
 -2.597  1.444  0.148
 -3.204  0.202  0.230
 -2.455 -0.951  0.096
 -1.087 -0.863 -0.120
 -0.244 -2.072 -0.276
  1.066 -1.960  0.007
  1.539 -0.609  0.455
  3.032 -0.350  0.191
  3.088  1.203  0.149
  1.641  1.647 -0.185
  0.928  0.361 -0.427
 -0.469  0.405 -0.197
 -1.234  1.548 -0.066
a1aaa2a(a1)AAA12AAa2aaaaa12
 -3.690  1.230  0.371
 -2.681  1.585  1.258
 -1.450  0.947  1.190
 -1.222 -0.043  0.240
 -2.213 -0.361 -0.668
 -3.452  0.256 -0.585
 -1.712 -1.388 -1.658
 -0.295 -1.788 -1.209
  0.000 -0.890 -0.002
  0.283 -1.762  1.230
  1.752 -1.473  1.582
  2.219 -0.378  0.649
  3.445  0.269  0.597
  3.678  1.259 -0.342
  2.673  1.611 -1.233
  1.445  0.964 -1.178
  1.218 -0.039 -0.241
A1AA[A@H]2AA[AH2+]A[A@H]2A1
  2.218  0.552  0.514
  2.080 -0.972  0.508
  0.597 -1.347  0.503
 -0.074 -0.774 -0.747
 -1.564 -1.130 -0.725
 -2.212 -0.500  0.510
 -2.054  0.968  0.442
 -0.620  1.328  0.484
  0.072  0.750 -0.752
  1.553  1.127 -0.738
a1aaa2AA3=A(AAa4aaaa34)a2a1
 -3.986 -0.820 -0.000
 -4.209  0.546 -0.000
 -3.139  1.425 -0.000
 -1.851  0.938 -0.000
 -0.500  1.608 -0.000
  0.513  0.484 -0.000
 -0.153 -0.682 -0.000
  0.537 -1.895 -0.000
  1.885 -1.919 -0.000
  2.614 -0.643 -0.000
  3.895 -0.338  0.001
  4.028  0.987 -0.000
  2.791  1.543 -0.000
  1.894  0.522 -0.000
 -1.615 -0.435 -0.000
 -2.700 -1.316 -0.000
A1A[A@H]2AAa3aaaaa3[A@H]2A1
 -2.326 -1.281  1.045
 -2.253  0.265  0.967
 -1.937  0.541 -0.519
 -1.279  1.903 -0.684
 -0.077  1.963  0.156
  0.828  0.884  0.075
  2.134  1.065  0.514
  3.034  0.020  0.455
  2.631 -1.206 -0.041
  1.334 -1.387 -0.479
  0.421 -0.342 -0.424
 -0.980 -0.595 -0.913
 -1.530 -1.826 -0.154
a1aaa2a(a1)a1aaaaa1A12AAAA1
  3.013 -1.982  0.003
  3.465 -0.675  0.005
  2.562  0.372  0.002
  1.206  0.117 -0.002
  0.741 -1.197 -0.008
  1.660 -2.248  0.000
 -0.743 -1.196 -0.001
 -1.662 -2.247  0.002
 -3.015 -1.980  0.004
 -3.468 -0.671  0.003
 -2.561  0.377  0.000
 -1.206  0.119 -0.003
  0.001  1.013 -0.006
  0.001  1.943  1.182
  0.002  3.188  0.661
  0.002  3.163 -0.678
  0.002  1.907 -1.167
a1aaa2aa3a4aa[aH]a4aaa3a2a1
 -3.960  0.793 -0.001
 -4.137 -0.584 -0.001
 -3.061 -1.424  0.000
 -1.764 -0.897  0.001
 -0.533 -1.463  0.002
  0.387 -0.522  0.001
  1.849 -0.552  0.001
  2.859 -1.603 -0.004
  4.056 -0.988  0.001
  3.875  0.369  0.000
  2.540  0.664  0.000
  1.845  1.813  0.000
  0.546  1.842  0.000
 -0.219  0.715  0.000
 -1.585  0.498  0.000
 -2.692  1.335 -0.001
a1aaa2AA3(AAa4aaaaa34)Aa2a1
  4.179  0.568  0.691
  4.177  0.573 -0.692
  3.031  0.236 -1.386
  1.875 -0.108 -0.697
  0.607 -0.478 -1.171
 -0.233 -0.718 -0.000
 -0.802 -2.113 -0.005
 -2.143 -1.988 -0.002
 -2.547 -0.651 -0.001
 -3.820 -0.084 -0.003
 -3.967  1.287 -0.001
 -2.856  2.110  0.002
 -1.588  1.555  0.011
 -1.437  0.187  0.005
  0.610 -0.489  1.170
  1.876 -0.113  0.696
  3.034  0.226  1.385
A1AAA2(AA1)AAa1aaaaa1[AH+]2
 -3.372 -1.040  0.746
 -1.989 -1.039  1.401
 -1.333  0.329  1.203
 -1.190  0.614 -0.293
 -2.571  0.611 -0.950
 -3.228 -0.756 -0.751
 -0.535  1.986 -0.489
  0.741  2.017  0.362
  1.534  0.756  0.131
  2.859  0.734  0.535
  3.627 -0.400  0.360
  3.072 -1.524 -0.224
  1.756 -1.509 -0.632
  0.977 -0.363 -0.465
 -0.350 -0.421 -0.930
A1AA=A2Aa3[aH]aaa3A[A@H]2A1
  3.125  0.725  0.636
  3.261 -0.789  0.433
  1.898 -1.394  0.255
  0.879 -0.764 -0.264
 -0.351 -1.443 -0.387
 -1.479 -0.665 -0.114
 -2.770 -1.038  0.016
 -3.520  0.119  0.283
 -2.704  1.146  0.313
 -1.413  0.689  0.068
 -0.135  1.487  0.004
  0.923  0.663 -0.745
  2.282  1.264 -0.497
A1AA[A@H]2AAA[AH2+][A@H]2A1
  2.014 -1.078 -0.490
  2.252  0.433 -0.471
  1.604  1.035  0.776
  0.101  0.755  0.760
 -0.525  1.389 -0.485
 -2.020  1.059 -0.519
 -2.202 -0.461 -0.505
 -1.592 -1.024  0.715
 -0.141 -0.755  0.735
  0.509 -1.356 -0.513
a1aaa2Aa3a(aaa4aaaa34)Aa2a1
  4.527 -0.058  0.001
  4.213  1.289  0.000
  2.891  1.701  0.000
  1.871  0.755 -0.000
  0.455  1.179  0.000
 -0.619  0.171  0.000
 -0.312 -1.189 -0.004
 -1.324 -2.167  0.001
 -2.645 -1.860  0.001
 -3.064 -0.470  0.000
 -4.174  0.224  0.000
 -3.901  1.408  0.000
 -2.718  1.687 -0.000
 -2.018  0.584 -0.000
  1.108 -1.620  0.001
  2.189 -0.614  0.000
  3.523 -1.012 -0.000
A1Aa2a[a+]a3aa4aaaaa4a3a2A1
  3.141 -2.004  0.317
  3.723 -0.636 -0.100
  2.550  0.321 -0.060
  2.526  1.719 -0.028
  1.373  2.444  0.007
  0.225  1.721  0.009
 -1.469  2.252  0.047
 -2.262  0.668  0.022
 -3.583  0.242  0.032
 -3.825 -1.068  0.005
 -2.821 -1.925 -0.030
 -1.563 -1.559 -0.040
 -1.209 -0.254 -0.015
  0.150  0.318 -0.022
  1.381 -0.379 -0.056
  1.658 -1.864 -0.091
a1aaa2a(a1)Aa1aa3aaaaa3aa21
 -4.599 -0.216  0.000
 -3.989 -1.458 -0.001
 -2.613 -1.556 -0.001
 -1.832 -0.398  0.000
 -2.455  0.847  0.000
 -3.832  0.935  0.000
 -1.377  1.903  0.000
 -0.062  1.159  0.000
  1.179  1.580  0.000
  2.183  0.695  0.000
  3.522  1.119  0.000
  4.523  0.196 -0.001
  4.239 -1.168 -0.001
  2.954 -1.617 -0.001
  1.893 -0.693  0.000
  0.622 -1.105  0.004
 -0.359 -0.216  0.000
A1AA=A2Aa3aaaaa3AA[A@@H]2A1
 -3.912  0.177 -0.264
 -3.107  1.350 -0.835
 -1.817  1.486 -0.083
 -1.176  0.481  0.468
  0.021  0.763  1.138
  1.236  0.519  0.491
  2.128  1.537  0.212
  3.341  1.246 -0.387
  3.662 -0.060 -0.711
  2.771 -1.085 -0.445
  1.554 -0.803  0.148
  0.623 -1.815  0.416
 -0.654 -1.823 -0.306
 -1.664 -0.935  0.419
 -3.004 -1.032 -0.259
[AH2+]1AA[AH+]2AAA[A@@H]2A1
 -2.192 -0.650  0.220
 -2.154  0.754 -0.255
 -0.875  1.454  0.231
  0.274  0.625 -0.280
  1.601  1.197  0.012
  2.527 -0.044  0.057
  1.575 -1.261 -0.103
  0.227 -0.676  0.350
 -0.982 -1.396 -0.231
a1aaa2a(a1)aa1aaaa3AAAa2a13
  3.996  0.457  0.001
  3.720 -0.909  0.002
  2.442 -1.378 -0.005
  1.369 -0.473 -0.000
  1.656  0.964 -0.000
  3.003  1.384  0.001
  0.616  1.899 -0.000
 -0.711  1.463 -0.000
 -1.792  2.368 -0.000
 -3.072  1.899 -0.000
 -3.365  0.541 -0.000
 -2.351 -0.404 -0.000
 -2.624 -1.848  0.001
 -1.606 -2.729  0.001
 -0.317 -2.341  0.001
  0.031 -0.919 -0.000
 -1.003  0.032 -0.000
A1AA[A@H]2Aa3aaaa3A[A@H]2A1
 -2.855 -0.919  0.549
 -2.762  0.486  1.146
 -1.335  1.021  0.994
 -0.969  1.048 -0.489
  0.424  1.644 -0.690
  1.452  0.647 -0.226
  2.812  0.863  0.057
  3.321 -0.326  0.436
  2.337 -1.243  0.395
  1.201 -0.659 -0.005
 -0.151 -1.300 -0.190
 -1.015 -0.379 -1.045
 -2.462 -0.884 -0.930
A1A[A@@H]2[AH+]A=A[A@@H]2A1
  1.924  0.077 -0.605
  1.248 -1.308  0.411
 -0.149 -0.760  0.773
 -0.850 -1.126 -0.449
 -1.711 -0.107 -0.790
 -1.278  1.006 -0.318
 -0.249  0.767  0.705
  1.064  1.454  0.271
A1A[AH2+][A@H]2AAA[A@@H]2A1
  2.203  0.735  0.177
  2.156 -0.730 -0.244
  0.932 -1.398  0.233
 -0.220 -0.703 -0.303
 -1.605 -1.230  0.077
 -2.489 -0.043 -0.101
 -1.657  1.182  0.031
 -0.242  0.705  0.360
  0.919  1.478 -0.233
a1aaa2a(a1)[aH]a1[a+]aaaa21
 -3.419  0.243 -0.001
 -3.057 -1.095  0.004
 -1.726 -1.454 -0.002
 -0.744 -0.466 -0.001
 -1.108  0.888 -0.001
 -2.457  1.230  0.000
  0.048  1.649  0.000
  1.159  0.837  0.000
  2.487  1.197  0.001
  3.381  0.180  0.001
  3.038 -1.176  0.000
  1.673 -1.530 -0.001
  0.729 -0.497 -0.001
A1=AA=A2A(=AA1)AAAa1aaaaa21
  3.619  0.985  0.326
  2.555  1.806  0.536
  1.243  1.542  0.380
  0.563  0.433 -0.050
  1.131 -0.762 -0.495
  2.444 -1.049 -0.480
  3.548 -0.333 -0.112
  0.214 -1.836 -1.044
 -0.459 -2.621  0.062
 -0.986 -1.692  1.153
 -1.680 -0.511  0.524
 -3.057 -0.441  0.516
 -3.694  0.657 -0.050
 -2.950  1.688 -0.612
 -1.563  1.621 -0.612
 -0.928  0.513 -0.043
a1aaa2a(a1)AAa1a2aa2aaaaa12
 -4.408  0.261 -0.062
 -3.789  1.497 -0.193
 -2.412  1.585 -0.150
 -1.658  0.431  0.024
 -2.278 -0.813  0.183
 -3.654 -0.889  0.126
 -1.457 -2.050  0.420
 -0.133 -2.024 -0.336
  0.540 -0.734 -0.141
 -0.179  0.450  0.002
  0.667  1.492  0.122
  2.012  0.945  0.076
  3.271  1.548  0.162
  4.372  0.708  0.086
  4.234 -0.666 -0.073
  2.997 -1.279 -0.156
  1.872 -0.459 -0.084
A1=A[A@@H]2A(A1)AAa1aaaaa21
 -2.904 -1.120 -0.415
 -1.726 -1.647 -0.006
 -0.972 -0.473  0.558
 -1.616  0.643 -0.203
 -2.916  0.270 -0.151
 -1.137  1.898  0.330
  0.257  1.995 -0.014
  1.024  0.872 -0.006
  2.386  0.985 -0.259
  3.187 -0.138 -0.274
  2.642 -1.386 -0.036
  1.289 -1.508  0.224
  0.486 -0.389  0.246
A1A[A@@H]2[AH2+]AA[A@@H]2A1
  2.155 -0.057 -0.107
  1.218 -1.204 -0.221
 -0.039 -0.766  0.561
 -1.234 -1.127 -0.204
 -2.170  0.005 -0.126
 -1.228  1.230 -0.233
  0.016  0.783  0.567
  1.283  1.139 -0.235
a1aaa2a(a1)[aH]a1a[a+]aaa21
  3.430  0.197 -0.001
  3.041 -1.139 -0.001
  1.705 -1.472 -0.000
  0.738 -0.467 -0.000
  1.127  0.882 -0.001
  2.481  1.203  0.004
 -0.013  1.666 -0.001
 -1.142  0.869 -0.001
 -2.503  1.147 -0.000
 -3.386  0.170 -0.000
 -3.034 -1.104  0.001
 -1.706 -1.474  0.001
 -0.732 -0.476 -0.000
[AH2+]1AAa2a(A1)aa1A=AAAa21
 -3.471 -0.056 -0.379
 -2.982 -1.193  0.426
 -1.571 -1.569 -0.033
 -0.708 -0.310 -0.009
 -1.301  0.909  0.019
 -2.771  1.185  0.028
  0.036  2.073  0.041
  1.381  0.930  0.011
  2.701  1.091  0.011
  3.442  0.005 -0.016
  2.920 -1.244 -0.041
  1.588 -1.489 -0.043
  0.742 -0.330 -0.015
A1AA2=A(A1)Aa1aa3AAAa3aa1A2
 -4.527  0.106 -0.747
 -3.683  1.251 -0.140
 -2.333  0.635  0.133
 -2.407 -0.684  0.115
 -3.816 -1.141 -0.171
 -1.213 -1.578  0.354
  0.045 -0.751  0.244
  1.263 -1.401  0.130
  2.436 -0.676  0.024
  3.738 -1.070 -0.100
  4.447  0.090 -0.575
  3.666  1.194 -0.081
  2.392  0.717  0.035
  1.176  1.365  0.152
 -0.003  0.633  0.257
 -1.177  1.310  0.366
A1A=AA2=A(AAAa3aaaaa23)A=A1
 -3.617 -0.974 -0.351
 -2.530 -1.805 -0.559
 -1.247 -1.549 -0.381
 -0.562 -0.432  0.062
 -1.127  0.754  0.497
 -0.213  1.833  1.040
  0.452  2.618 -0.073
  0.978  1.686 -1.162
  1.678  0.511 -0.527
  3.055  0.444 -0.524
  3.696 -0.648  0.047
  2.956 -1.677  0.619
  1.568 -1.613  0.624
  0.930 -0.509  0.050
 -2.468  1.034  0.498
 -3.549  0.326  0.139
a1aaa2AAa3a(aa4aaaaa34)a2a1
  3.707  1.609  0.004
  4.401  0.401 -0.000
  3.717 -0.802 -0.000
  2.327 -0.809 -0.000
  1.640 -2.007 -0.000
  0.295 -2.048 -0.000
 -0.484 -0.818 -0.000
  0.166  0.411 -0.001
 -0.754  1.390 -0.001
 -2.009  0.890 -0.000
 -3.260  1.494 -0.000
 -4.404  0.716 -0.000
 -4.315 -0.672  0.001
 -3.081 -1.285  0.001
 -1.924 -0.511 -0.000
  1.633  0.415 -0.001
  2.342  1.621 -0.002
a1aaa2a(a1)aaa1aa3aaaaa3a21
  3.760 -1.350 -0.000
  2.644 -2.178 -0.000
  1.373 -1.642 -0.000
  1.201 -0.261 -0.000
  2.333  0.575 -0.000
  3.617  0.007 -0.000
  2.179  1.983 -0.000
  0.911  2.528 -0.000
 -0.260  1.635 -0.000
 -1.551  1.900 -0.000
 -2.255  0.744 -0.000
 -3.624  0.453 -0.000
 -4.043 -0.847 -0.000
 -3.125 -1.887 -0.000
 -1.770 -1.625 -0.000
 -1.325 -0.311  0.001
 -0.073  0.276 -0.000
A1=[A+]AA2A(=AAa3aaaaa23)A1
  3.410 -0.293  0.192
  2.864 -1.515  0.189
  1.414 -1.596 -0.196
  0.685 -0.332 -0.102
  1.344  0.857 -0.077
  0.718  2.016 -0.014
 -0.617  2.104  0.038
 -1.400  0.854  0.028
 -2.791  0.856  0.085
 -3.472 -0.343  0.071
 -2.780 -1.543 -0.002
 -1.401 -1.559 -0.053
 -0.700 -0.361 -0.042
  2.721  0.860 -0.118
A1AA[a+]2a(A1)[aH]a1aaaaa21
 -3.322 -0.124  0.402
 -2.973  1.160 -0.361
 -1.558  1.596  0.042
 -0.689  0.410  0.008
 -1.121 -0.831 -0.034
 -2.449 -1.213 -0.058
 -0.055 -1.686 -0.052
  1.095 -0.916 -0.024
  2.450 -1.211 -0.032
  3.376 -0.189  0.005
  2.961  1.134  0.044
  1.620  1.445  0.048
  0.669  0.421  0.014
a1aaa2a(a1)[aH]a1aa[a+]aa21
 -3.430 -0.152  0.001
 -3.022  1.191  0.002
 -1.661  1.504 -0.004
 -0.723  0.480 -0.000
 -1.144 -0.861 -0.000
 -2.507 -1.155 -0.000
 -0.022 -1.670 -0.001
  1.121 -0.904 -0.000
  2.481 -1.211 -0.000
  3.398 -0.182 -0.000
  3.013  1.083  0.001
  1.741  1.428  0.001
  0.750  0.453  0.001
A1A[A@H]2Aa3aaaaa3A[A@H]2A1
 -3.168 -0.107 -0.938
 -2.889 -0.987  0.295
 -1.552 -0.485  0.897
 -0.512 -1.229  0.255
  0.710 -0.664  0.102
  1.809 -1.472 -0.164
  3.059 -0.909 -0.338
  3.223  0.461 -0.250
  2.133  1.273  0.020
  0.875  0.709  0.205
 -0.182  1.507  0.508
 -1.491  0.986  0.430
 -2.016  0.920 -1.016
A1AAa2aa3a(aa2A1)aa1aaaaa31
  4.586 -0.226 -0.409
  4.303  0.960  0.341
  3.074  1.581 -0.036
  1.952  0.575 -0.010
  0.650  1.038 -0.016
 -0.414  0.111  0.001
 -0.055 -1.248  0.024
  1.198 -1.646  0.030
  2.202 -0.785  0.014
  3.612 -1.321  0.028
 -1.608 -2.111  0.041
 -2.705 -0.720  0.018
 -4.086 -0.572  0.017
 -4.588  0.662  0.000
 -3.778  1.705 -0.025
 -2.473  1.602 -0.024
 -1.862  0.397 -0.002
A1A[AH+]2AA3A[AH+]1AA(A3)A2
 -1.859 -0.629 -0.038
 -1.782  0.866 -0.063
 -0.513  1.482  0.356
  0.454  1.630 -0.784
  1.173  0.319 -1.150
  0.138 -0.735 -1.500
 -0.676 -1.403 -0.430
  0.128 -1.671  0.757
  0.952 -0.477  1.242
  1.911 -0.131  0.107
  0.079  0.746  1.505
a1aaa2A[A@@H]3A[A@@H]3Aa2a1
  2.524 -0.730  0.315
  2.553  0.652  0.274
  1.409  1.362 -0.047
  0.238  0.689 -0.326
 -1.017  1.451 -0.682
 -2.207  0.758  0.002
 -1.941  0.059  1.336
 -2.137 -0.779  0.039
 -0.969 -1.355 -0.571
  0.199 -0.700 -0.322
  1.351 -1.409 -0.021
A1AAa2[aH]a3[aH]aa[a+]3a2A1
 -2.727  1.066  0.001
 -3.071 -0.234  0.001
 -2.143 -1.209  0.000
 -0.802 -0.889  0.000
  0.344 -1.626 -0.001
  1.407 -0.751  0.000
  2.776 -0.706 -0.001
  3.138  0.627  0.000
  1.990  1.347  0.001
  0.947  0.487  0.001
 -0.425  0.444  0.001
 -1.431  1.440 -0.004
A1=A[A@@H]2[AH+]A=AA=A2A=A1
  2.387  0.696  0.097
  1.306  1.440 -0.188
  0.019  0.710 -0.468
 -1.058  1.144  0.478
 -2.365  0.806  0.024
 -2.483 -0.531 -0.088
 -1.273 -1.371  0.006
 -0.039 -0.758 -0.097
  1.176 -1.422  0.088
  2.333 -0.712  0.150
a1aaa2aa3a(aa2a1)aa1aaaaa31
  4.472 -0.309  0.000
  4.343  1.007 -0.001
  3.085  1.591  0.004
  1.967  0.721 -0.001
  0.656  1.204 -0.002
 -0.396  0.309 -0.001
 -0.163 -1.084  0.000
  1.128 -1.568  0.000
  2.210 -0.677 -0.001
  3.474 -1.117  0.000
 -1.360 -1.715  0.000
 -2.386 -0.835  0.000
 -3.765 -1.012  0.001
 -4.603  0.084  0.001
 -4.084  1.368  0.000
 -2.718  1.563 -0.001
 -1.865  0.465 -0.001
a1aaa2a(a1)a1AA=Aa3aaaa2a13
  3.661  0.693  0.002
  3.684 -0.692  0.000
  2.504 -1.405 -0.001
  1.285 -0.734 -0.001
  1.261  0.675 -0.000
  2.461  1.373  0.002
 -0.065  1.101 -0.001
 -0.663  2.311 -0.001
 -2.059  2.439 -0.001
 -2.891  1.345 -0.001
 -2.249  0.021  0.005
 -2.932 -1.194  0.000
 -2.204 -2.372  0.000
 -0.817 -2.381 -0.001
 -0.120 -1.180 -0.001
 -0.860 -0.004 -0.001
A1AA[A+]2A(=AAa3aaaaa23)AA1
 -3.557  0.430 -0.719
 -2.437  1.304 -1.150
 -1.142  1.391 -0.471
 -0.421  0.374  0.312
 -1.040 -0.951  0.364
 -0.502 -2.126  0.167
  1.007 -2.287 -0.494
  1.784 -0.729 -0.201
  3.149 -0.590 -0.198
  3.704  0.654  0.061
  2.887  1.738  0.319
  1.511  1.598  0.309
  0.955  0.356  0.038
 -2.355 -0.969  1.017
 -3.541 -0.199  0.643
A1A=A2AAa3a(aa4AAAAa34)A2A1
 -4.127 -0.973 -0.024
 -3.931  0.413  0.005
 -2.647  0.641  0.019
 -1.929  1.829  0.040
 -0.586  1.837  0.043
  0.158  0.557  0.018
 -0.609 -0.603 -0.007
  0.546 -1.884 -0.031
  2.031 -0.920 -0.010
  3.448 -1.406 -0.018
  4.361 -0.238  0.382
  3.966  0.998 -0.430
  2.604  1.515  0.037
  1.609  0.360  0.015
 -1.986 -0.569 -0.010
 -2.910 -1.553 -0.032
A1=AAa2a(=A1)[aH+]a1aaaaa21
  3.349  0.150  0.035
  2.963 -1.159 -0.024
  1.592 -1.458 -0.038
  0.703 -0.443  0.007
  1.141  0.844  0.065
  2.437  1.115  0.078
  0.056  1.633 -0.252
 -1.095  0.901  0.067
 -2.448  1.212  0.080
 -3.386  0.201  0.035
 -2.984 -1.123 -0.019
 -1.642 -1.443 -0.039
 -0.690 -0.434  0.007
A1=AA[A+]2=A(A1)a1aaaaa1AA2
  2.821 -1.456 -0.168
  3.405 -0.266 -0.099
  2.692  0.842  0.059
  1.406  0.813  0.151
  0.764 -0.346  0.059
  1.498 -1.535 -0.088
 -0.714 -0.375  0.030
 -1.425 -1.561  0.162
 -2.807 -1.534  0.133
 -3.483 -0.336 -0.024
 -2.784  0.851 -0.159
 -1.403  0.836 -0.136
 -0.646  2.002 -0.281
  0.674  2.066  0.356
A1=AA[A@]2(AA1)AAa1aaaaa1A2
  3.698  0.253  0.791
  3.596  0.419 -0.509
  2.444  0.303 -1.154
  1.161 -0.034 -0.450
  1.394 -0.204  1.024
  2.616 -0.062  1.561
  0.584 -1.332 -1.028
 -0.559 -1.741 -0.210
 -1.513 -0.735 -0.061
 -2.803 -1.115  0.313
 -3.788 -0.166  0.483
 -3.501  1.172  0.282
 -2.227  1.553 -0.091
 -1.232  0.605 -0.265
  0.137  1.080 -0.684
A1=AA2[A@H](AAAa3aaaaa23)A1
 -2.821  1.288 -0.594
 -1.556  1.412 -0.824
 -0.813  0.571 -0.012
 -1.760 -0.226  0.771
 -1.780 -1.685  0.356
 -0.440 -2.393  0.278
  0.425 -1.770 -0.734
  1.223 -0.679 -0.335
  2.600 -0.777 -0.290
  3.348  0.321  0.102
  2.717  1.502  0.444
  1.338  1.599  0.402
  0.579  0.504  0.013
 -3.055  0.332  0.417
A1AA[A@@H]2AA[AH2+][A@H]2A1
 -2.176  0.772  0.255
 -2.217 -0.685 -0.193
 -0.948 -1.441  0.234
  0.237 -0.709 -0.367
  1.618 -1.262 -0.011
  2.504  0.003  0.122
  1.605  1.146 -0.082
  0.282  0.699  0.288
 -0.905  1.479 -0.243
A1=AAa2aaa3Aa4aaaaa4Aa3a2A1
  3.642 -2.033 -0.001
  4.555 -1.052 -0.001
  4.145  0.364 -0.001
  2.706  0.714 -0.000
  2.299  2.043 -0.000
  0.949  2.359 -0.000
 -0.011  1.351  0.001
 -1.450  1.697  0.001
 -2.464  0.629  0.001
 -3.825  0.949 -0.000
 -4.774 -0.070 -0.005
 -4.378 -1.392  0.001
 -3.032 -1.724  0.001
 -2.067 -0.722  0.001
 -0.632 -1.071  0.001
  0.388  0.001  0.001
  1.749 -0.317  0.001
  2.200 -1.726 -0.000
a1aaa2[A@H]3AA[A@H](A3)a2a1
 -2.555  0.689 -0.154
 -2.555 -0.694 -0.155
 -1.368 -1.388  0.002
 -0.189 -0.696  0.158
  1.259 -1.154  0.349
  1.962 -0.774 -0.992
  1.962  0.773 -0.992
  1.258  1.151  0.350
  1.789 -0.002  1.280
 -0.194  0.712  0.151
 -1.369  1.384  0.004
a1aaa2AA3(Aa2a1)Aa1aaaaa1A3
 -4.612  0.432  0.700
 -4.606  0.488 -0.681
 -3.451  0.191 -1.378
 -2.299 -0.164 -0.698
 -0.924 -0.533 -1.220
  0.006 -0.405 -0.008
 -0.931 -0.619  1.187
 -2.304 -0.217  0.684
 -3.463  0.080  1.381
  1.110 -1.418 -0.040
  2.390 -0.684 -0.020
  3.707 -1.166 -0.041
  4.764 -0.284 -0.016
  4.532  1.080  0.029
  3.237  1.565  0.051
  2.166  0.693  0.027
  0.678  0.963  0.044
A1A[A@@H]2A[AH2+]A[A@@H]2A1
  2.102 -0.000 -0.299
  1.136 -1.209 -0.266
  0.013 -0.775  0.696
 -1.349 -1.168  0.081
 -1.705 -0.000 -0.723
 -1.349  1.168  0.081
  0.013  0.775  0.696
  1.136  1.210 -0.267
A1AAA2=A(A1)[AH+]a1aaaaa1A2
 -3.535  0.715 -0.412
 -3.683 -0.602  0.361
 -2.518 -1.509 -0.042
 -1.230 -0.725 -0.014
 -1.204  0.646  0.031
 -2.345  1.411  0.077
 -0.016  1.416  0.039
  1.203  0.689  0.019
  2.394  1.409  0.039
  3.600  0.742  0.020
  3.642 -0.644 -0.019
  2.475 -1.375 -0.040
  1.248 -0.714 -0.021
 -0.025 -1.454 -0.043
A1=AA[A@@H]2A=AA=A[A@@H]2A1
  1.949 -0.885  0.606
  2.389  0.313  0.139
  1.498  1.195 -0.518
  0.052  0.800 -0.692
 -0.761  1.359  0.445
 -1.896  0.773  0.808
 -2.362 -0.425  0.084
 -1.491 -1.145 -0.627
 -0.046 -0.728 -0.697
  0.664 -1.253  0.455
a1aaa2AAA3=[A+]A=A[A+]3a2a1
  2.655  1.413  0.095
  3.229  0.150  0.041
  2.430 -0.979 -0.067
  1.052 -0.850 -0.127
  0.269 -1.950 -0.272
 -1.034 -1.966  0.322
 -1.675 -0.619  0.098
 -2.922 -0.284  0.033
 -3.018  1.039 -0.159
 -1.766  1.545 -0.237
 -0.981  0.522  0.274
  0.482  0.425 -0.052
  1.279  1.548  0.048
A1AA[A@@]2(AA1)AAa1aaaaa1A2
  3.359 -1.069 -0.529
  2.129 -1.109 -1.321
  1.406  0.237 -1.195
  1.178  0.529  0.291
  2.457  0.479  0.997
  3.460 -0.302  0.567
  0.552  1.919  0.447
 -0.716  1.972 -0.409
 -1.552  0.743 -0.158
 -2.883  0.755 -0.543
 -3.680 -0.353 -0.336
 -3.150 -1.484  0.267
 -1.819 -1.502  0.649
 -1.018 -0.385  0.440
  0.281 -0.437  0.837
A1=AA=A2[A@H](A1)Aa1aaaaa21
  3.452  0.054 -0.153
  2.952 -1.190 -0.134
  1.631 -1.456  0.115
  0.741 -0.405  0.073
  1.158  0.898  0.059
  2.618  1.282  0.097
  0.037  1.749  0.008
 -1.182  0.890 -0.008
 -2.533  1.165 -0.052
 -3.454  0.121 -0.062
 -3.020 -1.186 -0.015
 -1.660 -1.474  0.029
 -0.735 -0.444  0.037
A1AAa2[aH]a3aaaaa3[aH+]a2A1
 -3.549 -0.677  0.223
 -3.569  0.668  0.185
 -2.427  1.368  0.025
 -1.211  0.680 -0.101
  0.005  1.388 -0.268
  1.215  0.695 -0.103
  2.411  1.378  0.017
  3.592  0.670  0.199
  3.576 -0.711  0.242
  2.380 -1.399  0.116
  1.198 -0.701 -0.054
 -0.023 -1.313 -0.529
 -1.207 -0.687 -0.061
 -2.395 -1.359  0.104
A1AA[A@@H]2A[AH2+]A[A@H]2A1
 -2.204 -0.723 -0.247
 -2.208  0.734  0.205
 -0.924  1.463 -0.227
  0.251  0.702  0.343
  1.651  1.205  0.005
  2.491 -0.007 -0.101
  1.632 -1.205  0.117
  0.252 -0.705 -0.325
 -0.942 -1.462  0.228
A1AA=AAA[A@H]2A[A@H]2AAA=A1
 -2.853 -1.140 -0.440
 -3.070  0.377 -0.514
 -1.719  1.050 -0.541
 -1.292  1.710  0.507
  0.058  2.379  0.481
  1.139  1.334  0.792
  1.778  0.873 -0.505
  3.252  0.475 -0.523
  2.162 -0.571 -0.770
  2.017 -1.722  0.191
  0.677 -1.819  0.891
 -0.469 -1.520 -0.034
 -1.680 -1.423  0.465
A1AA2A[A@H]3AAAA3A[A@@H]2A1
  3.645  0.111  0.012
  2.576 -1.365  0.279
  1.211 -0.806  0.114
  0.090 -1.410 -0.341
 -1.162 -0.607 -0.559
 -2.326 -1.396  0.098
 -3.590 -0.067  0.283
 -2.590  1.345 -0.356
 -1.215  0.807 -0.165
 -0.099  1.411  0.292
  1.150  0.606  0.515
  2.314  1.376 -0.170
A1AA2=A(A1)A[AH+]a1aaaaa1A2
 -3.648  0.540 -0.482
 -2.654  1.431  0.131
 -1.431  0.560  0.337
 -1.744 -0.665 -0.118
 -3.077 -0.668 -0.602
 -0.862 -1.894 -0.142
  0.370 -1.737  0.697
  1.291 -0.723  0.270
  2.553 -1.105 -0.168
  3.467 -0.144 -0.558
  3.134  1.197 -0.518
  1.884  1.588 -0.069
  0.974  0.629  0.340
 -0.262  0.997  0.888
a1aaa2A=A[A+]3AAA[A@H]3a2a1
  2.602  1.346  0.049
  3.121  0.117  0.414
  2.327 -1.011  0.386
  0.992 -0.911 -0.011
  0.137 -2.114 -0.049
 -1.204 -1.970 -0.082
 -1.859 -0.635 -0.410
 -2.863 -0.118  0.563
 -2.428  1.323  0.946
 -1.603  1.746 -0.298
 -0.971  0.432 -0.786
  0.475  0.339 -0.374
  1.278  1.456 -0.344
a1aa2AAA[A+]3A=[A+]a(a1)a23
  2.156 -1.465  0.011
  0.884 -2.031 -0.057
 -0.234 -1.230 -0.072
 -1.539 -1.584 -0.136
 -2.486 -0.684  0.456
 -2.363  0.751 -0.081
 -0.854  1.094 -0.363
 -0.272  2.299  0.052
  1.039  2.067  0.086
  1.269  0.741  0.054
  2.392 -0.098  0.066
  0.009  0.141 -0.015
A1AAAAAAAa2aaaa(AAAAAAA1)a2
  4.759  0.107  0.419
  4.144  1.495 -0.576
  3.328  2.437  0.311
  2.035  2.634 -0.264
  1.195  3.515  0.486
 -0.163  3.641 -0.209
 -0.846  2.361 -0.170
 -2.189  2.375 -0.046
 -2.917  1.085  0.024
 -4.306  1.069  0.154
 -4.965 -0.149  0.216
 -4.214 -1.313  0.154
 -2.828 -1.224  0.028
 -2.004 -2.455 -0.037
 -0.666 -2.340 -0.161
  0.111 -3.564 -0.195
  1.441 -3.343  0.529
  2.305 -2.550 -0.289
  3.615 -2.372  0.256
  4.386 -1.354 -0.588
 -2.229 -0.045 -0.033
A1AA[A@H]2A[AH2+]A[A@@H]2A1
  2.206  0.734  0.202
  2.204 -0.727 -0.235
  0.938 -1.461  0.239
 -0.250 -0.707 -0.326
 -1.638 -1.205  0.086
 -2.494 -0.002 -0.085
 -1.644  1.207  0.018
 -0.245  0.699  0.341
  0.925  1.462 -0.244
A1AAA2[A@@H](A1)AAa1aaaaa21
  3.574 -0.411  0.099
  2.706 -1.564 -0.110
  1.378 -1.465 -0.238
  0.690 -0.356  0.076
  1.393  0.881  0.403
  2.820  0.891 -0.125
  0.701  2.037 -0.150
 -0.636  2.099 -0.005
 -1.405  0.841 -0.013
 -2.796  0.854 -0.083
 -3.491 -0.337 -0.065
 -2.807 -1.538  0.034
 -1.427 -1.559  0.107
 -0.706 -0.378  0.068
a1aaa2a(a1)aaa1a3aaaaa3aa21
  4.397  0.313  0.001
  3.744  1.538 -0.001
  2.367  1.600 -0.000
  1.626  0.420  0.000
  2.289 -0.826 -0.000
  3.683 -0.866  0.000
  1.482 -2.055 -0.000
  0.177 -1.984  0.000
 -0.512 -0.768 -0.000
 -1.864 -0.478  0.000
 -3.012 -1.261 -0.000
 -4.252 -0.663 -0.000
 -4.365  0.727 -0.000
 -3.235  1.521  0.000
 -1.968  0.925  0.000
 -0.715  1.420  0.000
  0.155  0.430  0.000
A1AAA2=A(A1)AA1=A(AA=AA1)A2
  3.437  0.749 -0.771
  3.737 -0.622 -0.155
  2.447 -1.377  0.006
  1.228 -0.706  0.206
  1.178  0.642  0.256
  2.431  1.472  0.126
 -0.016  1.289  0.430
 -1.205  0.647  0.179
 -1.254 -0.711  0.131
 -2.490 -1.340 -0.134
 -3.587 -0.592 -0.327
 -3.528  0.723 -0.276
 -2.353  1.367 -0.026
 -0.021 -1.536  0.358
A1AAA2(AA1)A[AH+]a1aaaaa1A2
  3.691 -0.220 -0.821
  2.615  0.097 -1.555
  1.396  0.221 -1.011
  1.160  0.015  0.458
  2.440 -0.340  1.159
  3.604 -0.435  0.501
  0.585  1.302  1.066
 -0.543  1.749  0.218
 -1.513  0.731  0.083
 -2.800  1.124 -0.288
 -3.790  0.185 -0.483
 -3.508 -1.162 -0.306
 -2.231 -1.556  0.058
 -1.235 -0.613  0.256
  0.132 -1.100  0.664
a1aaa2[AH+]A[a+]3aaaaa3a2a1
  2.798  1.544  0.168
  3.480  0.350  0.012
  2.788 -0.838 -0.143
  1.407 -0.828 -0.140
  0.675 -2.042 -0.320
 -0.662 -2.062  0.337
 -1.403 -0.812  0.147
 -2.693 -0.841  0.124
 -3.413  0.262 -0.019
 -2.832  1.446 -0.187
 -1.508  1.525 -0.169
 -0.767  0.344  0.000
  0.711  0.381  0.015
  1.416  1.567  0.171
a1aaa2AA3=AAa4aaaaa4A3Aa2a1
  4.241  1.374  0.301
  4.639  0.053  0.399
  3.720 -0.959  0.202
  2.398 -0.640 -0.093
  1.389 -1.706 -0.296
 -0.035 -1.327 -0.182
 -0.919 -2.294  0.001
 -2.226 -2.051  0.151
 -2.677 -0.647  0.121
 -4.016 -0.302  0.293
 -4.384  1.026  0.254
 -3.433  2.013  0.045
 -2.104  1.685 -0.126
 -1.715  0.352 -0.090
 -0.384 -0.011 -0.259
  0.579  1.051 -0.523
  1.995  0.690 -0.197
  2.929  1.692  0.005
A1[AH2+]Aa2a(aaa3aaaaa23)A1
  3.419 -0.321 -0.376
  2.848 -1.451  0.376
  1.460 -1.656 -0.062
  0.712 -0.348 -0.017
  1.379  0.842  0.014
  0.675  2.053  0.048
 -0.684  2.077  0.052
 -1.401  0.869  0.023
 -2.807  0.855  0.027
 -3.468 -0.334 -0.004
 -2.772 -1.541 -0.038
 -1.412 -1.566 -0.041
 -0.694 -0.358 -0.012
  2.739  0.874  0.014
a1aaa2a(a1)a1aaaa3AAA=A2a13
  3.717  0.624  0.003
  3.700 -0.768 -0.002
  2.493 -1.451 -0.004
  1.293 -0.747 -0.001
  1.312  0.667  0.001
  2.537  1.333  0.004
 -0.079  1.162 -0.001
 -0.722  2.396 -0.002
 -2.111  2.450 -0.002
 -2.908  1.317 -0.002
 -2.289  0.068  0.005
 -2.960 -1.238  0.000
 -2.181 -2.346  0.001
 -0.781 -2.317 -0.000
 -0.118 -1.190 -0.000
 -0.899  0.040 -0.000
a1aaa2a(a1)aaa1aaa3AAAa3a21
 -3.696 -1.339  0.023
 -2.610 -2.168  0.297
 -1.326 -1.657  0.321
 -1.110 -0.302  0.073
 -2.227  0.547 -0.118
 -3.514 -0.005 -0.188
 -2.039  1.945 -0.229
 -0.813  2.495 -0.123
  0.343  1.696  0.029
  1.601  2.296  0.180
  2.734  1.519  0.235
  2.647  0.136  0.095
  3.655 -0.945  0.040
  3.023 -2.103 -0.212
  1.700 -1.902 -0.365
  1.396 -0.488 -0.071
  0.231  0.281  0.012
A1Aa2aa3aaaaa3a3aaaa(A1)a23
 -3.104  1.801  0.481
 -1.839  2.283 -0.097
 -0.746  1.404 -0.080
  0.526  1.862 -0.076
  1.626  0.974 -0.037
  2.937  1.475 -0.038
  4.005  0.607  0.013
  3.796 -0.775  0.065
  2.516 -1.288  0.062
  1.420 -0.424  0.009
  0.050 -0.947  0.000
 -0.218 -2.319  0.048
 -1.534 -2.755  0.023
 -2.584 -1.842 -0.042
 -2.343 -0.500 -0.092
 -3.487  0.476 -0.182
 -1.023 -0.034 -0.059
a1aaa2AAa3aa[aH]a3[AH+]a2a1
  3.043 -1.214  0.450
  3.314  0.106  0.758
  2.406  1.094  0.442
  1.202  0.782 -0.193
  0.356  1.836 -0.512
 -0.963  1.899 -0.405
 -1.771  0.735 -0.032
 -2.926  0.677  0.730
 -3.321 -0.619  0.749
 -2.402 -1.377  0.012
 -1.459 -0.594 -0.428
 -0.268 -1.235 -0.904
  0.934 -0.551 -0.491
  1.853 -1.541 -0.171
a1aaa2[aH]a3[aH]aa[a+]3a2a1
  2.731  1.104 -0.001
  3.111 -0.229 -0.001
  2.158 -1.227 -0.000
  0.811 -0.895 -0.000
 -0.357 -1.640  0.000
 -1.411 -0.755  0.001
 -2.777 -0.710  0.001
 -3.140  0.624 -0.004
 -1.993  1.344  0.002
 -0.950  0.483  0.001
  0.423  0.451  0.001
  1.396  1.449  0.000
A1A=A[A@@]2(A1)AAa1aaaaa1A2
  3.054 -0.537  1.317
  3.591 -0.601 -0.050
  2.783 -0.221 -0.900
  1.507  0.196 -0.320
  1.798  0.362  1.186
  1.046  1.525 -0.913
 -0.354  2.143  0.050
 -1.420  0.742  0.027
 -2.780  0.941  0.283
 -3.655 -0.121  0.283
 -3.197 -1.407  0.030
 -1.866 -1.627 -0.228
 -0.958 -0.553 -0.236
  0.448 -0.843 -0.534
A1=AA[A@]2(AA=Aa3aaaaa23)A1
 -3.201  0.894  0.651
 -2.868  1.099 -0.599
 -1.744  0.541 -1.175
 -0.942 -0.305 -0.283
 -0.891 -1.686 -0.739
  0.050 -2.564 -0.171
  1.183 -2.095  0.287
  1.473 -0.646  0.208
  2.762 -0.161  0.411
  3.004  1.196  0.328
  1.971  2.071  0.045
  0.686  1.595 -0.155
  0.430  0.245 -0.075
 -1.914 -0.182  1.266
A1AAA2=A(A1)Aa1[a+]aaaa1A2
  3.370  0.797  0.795
  3.727 -0.559  0.179
  2.462 -1.349 -0.019
  1.226 -0.709 -0.226
  1.133  0.632 -0.279
  2.364  1.496 -0.121
 -0.044  1.252 -0.476
 -1.202  0.617 -0.193
 -2.294  1.419  0.024
 -3.464  0.777  0.306
 -3.587 -0.621  0.378
 -2.442 -1.410  0.150
 -1.243 -0.766 -0.138
 -0.001 -1.574 -0.386
A1AA[A@@H]2AA=[A+][A@H]2A1
 -2.064 -0.682  0.147
 -2.091  0.629 -0.167
 -0.967  1.400 -0.105
  0.250  0.700  0.399
  1.573  1.142 -0.036
  2.335 -0.019  0.061
  1.608 -1.090 -0.089
  0.256 -0.680 -0.334
 -0.902 -1.398  0.123
a1aaa2a(a1)a1AAAa3aaaa2a13
  3.633 -0.692  0.003
  3.648  0.690  0.055
  2.478  1.431  0.059
  1.278  0.723  0.009
  1.258 -0.697 -0.046
  2.454 -1.415 -0.049
 -0.037 -1.115 -0.090
 -0.648 -2.450 -0.168
 -2.058 -2.389  0.433
 -2.842 -1.267 -0.112
 -2.265  0.012 -0.073
 -2.924  1.214 -0.027
 -2.184  2.393  0.021
 -0.804  2.386  0.038
 -0.114  1.173  0.005
 -0.866  0.008 -0.058
a1aaa2AAA3AAa4aaaaa4A3a2a1
 -3.278  1.352  0.856
 -3.828  0.865 -0.313
 -3.161 -0.106 -1.028
 -1.930 -0.588 -0.594
 -1.289 -1.665 -1.425
  0.158 -1.931 -1.024
  0.270 -1.924  0.501
  1.663 -2.358  0.941
  2.742 -1.500  0.300
  2.323 -0.073  0.085
  3.274  0.794 -0.443
  2.959  2.110 -0.706
  1.684  2.575 -0.445
  0.742  1.720  0.094
  1.064  0.404  0.381
  0.015 -0.495  0.984
 -1.358 -0.063  0.549
 -2.050  0.883  1.288
a1aaa2a(a1)a1aaaa1a1aaaa21
 -3.433  0.403 -0.001
 -3.324 -0.978  0.005
 -2.083 -1.579 -0.001
 -0.935 -0.790 -0.000
 -1.047  0.609 -0.001
 -2.303  1.197 -0.001
  0.108  1.389 -0.000
  0.292  2.740 -0.000
  1.567  3.002 -0.000
  2.265  1.840  0.001
  1.343  0.805  0.001
  1.497 -0.567 -0.000
  2.621 -1.406  0.001
  2.179 -2.639 -0.000
  0.849 -2.633 -0.001
  0.410 -1.391 -0.001
A1A[A@H]2[AH+]A=A[A@@H]2A1
  2.438  0.012  0.030
  1.252 -1.407  0.154
 -0.043 -0.732 -0.250
 -1.393 -1.150 -0.087
 -2.106  0.039  0.056
 -1.360  1.136  0.042
 -0.011  0.723  0.330
  1.221  1.381 -0.275
a1aaa2[AH+]a3aaaaa3A=Aa2a1
 -3.504 -0.025  0.927
 -3.143 -1.379  0.473
 -2.042 -1.566 -0.219
 -1.163 -0.424 -0.546
  0.000 -0.639 -1.308
  1.161 -0.424 -0.543
  2.043 -1.565 -0.221
  3.145 -1.378  0.470
  3.504 -0.025  0.926
  2.722  0.991  0.637
  1.486  0.782 -0.144
  0.646  1.940 -0.468
 -0.646  1.940 -0.468
 -1.487  0.782 -0.146
 -2.723  0.991  0.635
A1AAa2aaa3aa4aaaaa4aa3a2A1
 -3.681  2.002 -0.305
 -4.482  0.945  0.468
 -4.144 -0.441 -0.074
 -2.660 -0.695 -0.043
 -2.209 -2.014 -0.032
 -0.893 -2.346 -0.016
  0.103 -1.348 -0.010
  1.458 -1.676 -0.001
  2.411 -0.659  0.007
  3.791 -0.953  0.014
  4.692  0.062  0.023
  4.292  1.398  0.025
  2.980  1.750  0.018
  1.990  0.746  0.006
  0.632  1.072 -0.006
 -0.314  0.058 -0.016
 -1.751  0.353 -0.031
 -2.214  1.745 -0.028
A1A[A@H]2Aa3aaaaa3[A@H]2A1
  3.100 -0.710 -0.542
  2.917  0.707  0.038
  1.555  0.721  0.756
  0.576  1.591 -0.059
 -0.731  0.828 -0.071
 -2.013  1.253 -0.379
 -3.074  0.370 -0.324
 -2.858 -0.945  0.039
 -1.577 -1.375  0.348
 -0.510 -0.485  0.294
  0.958 -0.701  0.583
  1.657 -1.255 -0.684
A1AA=A2Aa3aaaaa3AA[A@H]2A1
  3.897 -0.193  0.291
  3.072 -1.354  0.861
  1.804 -1.487  0.072
  1.173 -0.479 -0.485
 -0.024 -0.756 -1.156
 -1.237 -0.514 -0.503
 -2.131 -1.532 -0.228
 -3.335 -1.242  0.389
 -3.645  0.061  0.733
 -2.754  1.085  0.467
 -1.546  0.807 -0.146
 -0.615  1.818 -0.415
  0.669  1.820  0.294
  1.670  0.934 -0.436
  3.001  1.025  0.261
a1aa2AAa3aaaa4aaa(a1)a2a34
  3.480  0.089 -0.056
  2.760  1.272  0.070
  1.388  1.245  0.124
  0.562  2.491  0.297
 -0.737  2.349 -0.272
 -1.426  1.192 -0.120
 -2.808  1.151 -0.062
 -3.467 -0.072  0.058
 -2.787 -1.257  0.104
 -1.388 -1.255  0.038
 -0.621 -2.444  0.011
  0.731 -2.417 -0.044
  1.449 -1.199 -0.046
  2.852 -1.141 -0.114
  0.738  0.013  0.024
 -0.725 -0.014 -0.018
A1A=A[a+]2a(=A1)aa1aaaaa21
 -3.574  0.067 -0.043
 -2.855  1.401 -0.051
 -1.502  1.415 -0.046
 -0.716  0.244  0.316
 -1.327 -0.969 -0.025
 -2.683 -1.160 -0.029
  0.025 -2.127 -0.010
  1.352 -0.947 -0.014
  2.723 -1.055 -0.007
  3.497  0.093 -0.012
  2.871  1.328 -0.025
  1.500  1.433 -0.032
  0.692  0.283 -0.027
A1AA[A+]2A(=Aa3aaaaa23)AA1
 -3.635 -0.585  0.285
 -2.639 -1.234 -0.674
 -1.341 -1.552  0.072
 -0.384 -0.384 -0.359
 -0.796  0.903 -0.137
  0.268  1.655 -0.159
  1.380  0.884 -0.054
  2.748  1.166 -0.027
  3.659  0.133  0.093
  3.220 -1.186  0.184
  1.873 -1.476  0.158
  0.946 -0.449  0.041
 -2.218  1.400 -0.249
 -3.076  0.727  0.825
A1AA=A2Aa3aaaaa3A[A@@H]2A1
 -3.629 -0.757  0.406
 -3.735  0.694 -0.038
 -2.403  1.356 -0.168
 -1.229  0.745 -0.002
 -0.016  1.486 -0.125
  1.253  0.727 -0.070
  2.476  1.379  0.065
  3.636  0.638  0.155
  3.586 -0.746  0.111
  2.379 -1.401 -0.032
  1.204 -0.673 -0.131
  0.013 -1.299 -0.291
 -1.141 -0.725  0.322
 -2.398 -1.421 -0.207
A1=A[A@H]2A(A1)AAa1aaaaa21
  2.902 -1.124 -0.414
  1.721 -1.647 -0.009
  0.972 -0.472  0.559
  1.618  0.641 -0.204
  2.916  0.267 -0.151
  1.141  1.899  0.328
 -0.253  1.997 -0.013
 -1.022  0.874 -0.003
 -2.388  0.988 -0.260
 -3.189 -0.139 -0.279
 -2.643 -1.386 -0.034
 -1.290 -1.506  0.226
 -0.486 -0.386  0.249
A1=AA[A@@]2(A1)AAa1aaaaa21
 -3.115  0.546  0.680
 -3.042  0.530 -0.615
 -1.725  0.305 -1.088
 -0.963 -0.210  0.005
 -1.722  0.310  1.237
 -0.881 -1.709 -0.011
  0.429 -2.023 -0.031
  1.242 -0.886 -0.032
  2.629 -0.760 -0.048
  3.212  0.490 -0.045
  2.425  1.628 -0.026
  1.047  1.511 -0.010
  0.460  0.265 -0.011
A1AAa2aa3Aa4aaaaa4Aa3aa2A1
 -4.923 -0.650 -0.402
 -4.922  0.652  0.408
 -3.733  1.497 -0.045
 -2.463  0.686 -0.018
 -1.250  1.388 -0.036
 -0.036  0.704 -0.020
  1.239  1.442 -0.038
  2.515  0.704 -0.018
  3.730  1.396 -0.034
  4.928  0.687 -0.014
  4.922 -0.693  0.021
  3.725 -1.391  0.036
  2.517 -0.703  0.016
  1.238 -1.443  0.032
 -0.037 -0.705  0.015
 -1.252 -1.388  0.032
 -2.464 -0.686  0.018
 -3.734 -1.496  0.047
a1aaa2aaa3Aa4aaaa4=Aa3a2a1
  3.219  2.165  0.001
  4.179  1.157  0.000
  3.815 -0.159  0.000
  2.457 -0.508 -0.001
  2.078 -1.796 -0.002
  0.826 -2.174  0.005
 -0.225 -1.246 -0.001
 -1.625 -1.651 -0.001
 -2.591 -0.681 -0.001
 -3.968 -0.886  0.000
 -4.805  0.106  0.000
 -3.713  1.518  0.001
 -2.173  0.624  0.000
 -0.924  1.015 -0.001
  0.077  0.137 -0.001
  1.487  0.522 -0.001
  1.889  1.859  0.000
[AH2+]1AAa2aa3AAA=Aa3aa2A1
  3.594  0.571  0.385
  3.545 -0.700 -0.364
  2.360 -1.397  0.027
  1.195 -0.697  0.010
 -0.006 -1.392  0.039
 -1.207 -0.701  0.025
 -2.385 -1.360  0.053
 -3.555 -0.703  0.039
 -3.615  0.705 -0.005
 -2.465  1.429 -0.039
 -1.192  0.706 -0.019
  0.027  1.391 -0.048
  1.203  0.695 -0.035
  2.505  1.456 -0.070
[AH2+]1AA[AH+]2AAA[A@H]2A1
  2.193  0.654 -0.193
  2.152 -0.748  0.283
  0.885 -1.454 -0.224
 -0.285 -0.634  0.253
 -1.596 -1.191 -0.111
 -2.517  0.037  0.125
 -1.582  1.268  0.001
 -0.222  0.667 -0.366
  0.971  1.397  0.233
A1AAa2aa3aaa4aaaaa4a3aa2A1
 -4.358  1.323  0.401
 -4.709  0.073 -0.414
 -3.802 -1.069  0.039
 -2.357 -0.640  0.015
 -1.408 -1.630  0.028
 -0.047 -1.309  0.020
  0.945 -2.317  0.035
  2.259 -2.011  0.029
  2.703 -0.669  0.002
  4.071 -0.362  0.002
  4.473  0.941 -0.017
  3.543  1.975 -0.031
  2.203  1.708 -0.027
  1.761  0.384 -0.007
  0.334  0.052 -0.001
 -0.650  1.038 -0.018
 -1.979  0.694 -0.012
 -2.983  1.817 -0.045
A1A[AH2+][A@H]2AAA[A@H]2A1
 -1.899  1.024 -0.255
 -1.973 -0.485 -0.518
 -1.260 -1.193  0.571
  0.151 -0.812  0.630
  0.933 -1.207 -0.637
  2.215 -0.347 -0.555
  1.878  0.860  0.340
  0.387  0.705  0.738
 -0.434  1.453 -0.317
A1AAa2aa3A[AH2+]AAa3aa2AA1
  3.903 -0.038  0.483
  3.057 -1.299  0.558
  2.141 -1.361 -0.538
  0.968 -0.684 -0.375
 -0.226 -1.370 -0.258
 -1.417 -0.674 -0.097
 -2.695 -1.464  0.020
 -3.755 -0.626  0.605
 -3.889  0.620 -0.177
 -2.676  1.498  0.132
 -1.407  0.704 -0.049
 -0.209  1.394 -0.165
  0.977  0.703 -0.329
  2.159  1.374 -0.447
  3.073  1.227  0.642
A1AAAa2a(AA1)[aH]a1aaaaa21
  2.538 -0.028  1.336
  3.367 -0.905  0.420
  2.614 -1.352 -0.822
  1.152 -1.666 -0.503
  0.315 -0.412 -0.391
  0.638  0.876 -0.508
  2.037  1.445 -0.607
  2.652  1.404  0.799
 -0.490  1.660 -0.429
 -1.583  0.875 -0.150
 -2.929  1.146  0.074
 -3.801  0.107  0.340
 -3.345 -1.208  0.383
 -2.027 -1.491  0.161
 -1.133 -0.454 -0.110
A1AAA2[A@@H](A1)Aa1aaaaa21
 -3.271  0.093  0.398
 -2.964 -1.249 -0.198
 -1.466 -1.526 -0.315
 -0.707 -0.396  0.181
 -1.187  0.860 -0.467
 -2.455  1.172  0.204
 -0.059  1.837 -0.073
  1.136  0.916 -0.011
  2.482  1.206 -0.050
  3.365  0.133  0.004
  2.911 -1.167  0.092
  1.560 -1.470  0.140
  0.660 -0.405  0.097
A1AA[A@@H]2A=AA=A[A@@H]2A1
  1.919  0.911 -0.615
  2.376 -0.329 -0.121
  1.527 -1.165  0.514
  0.079 -0.785  0.684
 -0.731 -1.360 -0.447
 -1.881 -0.793 -0.799
 -2.362  0.392 -0.070
 -1.504  1.126  0.632
 -0.050  0.740  0.684
  0.625  1.265 -0.463
a1aaa2a(a1)[aH]a1=AAAA=a21
 -3.402 -0.179  0.005
 -3.019  1.152 -0.001
 -1.681  1.487 -0.001
 -0.715  0.484 -0.001
 -1.100 -0.864 -0.001
 -2.455 -1.182 -0.002
  0.032 -1.669 -0.001
  1.167 -0.912  0.000
  2.464 -1.185  0.000
  3.335 -0.173  0.001
  2.928  1.107  0.000
  1.681  1.431  0.000
  0.760  0.500  0.000
A1AAA2Aa3aaaaa3AA[A@@H]2A1
 -3.688  0.084 -0.961
 -3.737 -0.654  0.387
 -2.449 -1.462  0.505
 -1.267 -0.645  0.226
 -0.080 -1.195  0.553
  1.238 -0.655  0.233
  2.221 -1.562 -0.205
  3.474 -1.120 -0.555
  3.785  0.228 -0.479
  2.839  1.129 -0.042
  1.565  0.696  0.325
  0.664  1.647  0.778
 -0.630  1.669  0.486
 -1.286  0.655 -0.417
 -2.643  1.186 -0.833
A1[AH2+]Aa2a(aaa3AAAa23)A1
  3.238  0.230 -0.386
  2.662  1.355  0.378
  1.295  1.627 -0.098
  0.470  0.367 -0.043
  1.053 -0.880  0.035
  0.257 -2.015  0.073
 -1.123 -1.907  0.037
 -1.715 -0.652 -0.036
 -3.025 -0.268 -0.081
 -3.026  1.131  0.262
 -1.721  1.583 -0.147
 -0.915  0.484 -0.076
  2.550 -1.053  0.082
A1AA=A2[A@H](A1)Aa1aaaaa21
 -3.536  0.383  0.071
 -2.812  1.510  0.025
 -1.422  1.537  0.099
 -0.687  0.507 -0.146
 -1.210 -0.843 -0.624
 -2.749 -1.184  0.277
 -0.116 -1.831 -0.172
  1.117 -0.992  0.006
  2.431 -1.392  0.152
  3.400 -0.388  0.215
  3.063  0.955  0.134
  1.750  1.370  0.003
  0.767  0.370 -0.046
A1A[A@@H]2AAAa3aaaaa3A2=A1
 -2.961 -1.191 -0.590
 -3.126 -0.431  0.664
 -1.747  0.245  0.833
 -1.773  1.655  0.300
 -0.425  2.352  0.288
  0.467  1.842 -0.835
  1.261  0.671 -0.364
  2.629  0.778 -0.265
  3.376 -0.320  0.132
  2.750 -1.518  0.429
  1.377 -1.627  0.354
  0.616 -0.519 -0.031
 -0.853 -0.603 -0.076
 -1.593 -1.329 -0.833
a1aaa2a(a1)A[AH+]a1aaaaa21
  3.509  0.258 -0.027
  2.874  1.473 -0.215
  1.494  1.544 -0.206
  0.752  0.388 -0.006
  1.395 -0.837  0.189
  2.771 -0.896  0.175
  0.559 -2.069  0.410
 -0.672 -2.008 -0.414
 -1.398 -0.827 -0.166
 -2.786 -0.848 -0.144
 -3.493  0.325  0.032
 -2.829  1.530  0.190
 -1.448  1.568  0.177
 -0.729  0.394  0.004
a1aaa2A[A@@H]3AAA[A+]3a2a1
  2.597 -0.924  0.006
  2.931  0.336  0.470
  1.965  1.326  0.468
  0.700  1.057 -0.021
 -0.778  2.037 -0.172
 -1.942  0.655 -0.507
 -2.606  0.208  0.799
 -2.078 -1.216  1.065
 -1.472 -1.657 -0.282
 -0.984 -0.405 -0.911
  0.333 -0.217 -0.466
  1.330 -1.200 -0.453
A1AAa2a(=A1)[aH+]a1aaaaa21
  3.399  0.140  0.032
  3.028 -1.158 -0.026
  1.577 -1.468 -0.035
  0.697 -0.445  0.006
  1.141  0.852  0.064
  2.419  1.135  0.076
  0.036  1.643 -0.253
 -1.105  0.901  0.067
 -2.459  1.209  0.082
 -3.395  0.195  0.037
 -2.990 -1.128 -0.023
 -1.646 -1.444 -0.038
 -0.697 -0.432  0.007
A1AA[A@@H]2Aa3aaaaa3A=A2A1
  3.163 -1.070  0.629
  3.381  0.391  1.018
  2.080  1.170  0.891
  1.387  1.047 -0.441
 -0.125  1.987 -0.582
 -1.334  0.783 -0.156
 -2.503  1.159  0.356
 -3.437  0.270  0.629
 -3.270 -1.016  0.394
 -2.131 -1.482 -0.105
 -1.088 -0.579 -0.372
  0.122 -1.045 -0.770
  1.221 -0.418 -0.723
  2.533 -1.198 -0.765
A1=AA[A@@H]2A=AA=A[A@H]2A1
 -2.399 -0.634 -0.090
 -2.400  0.724 -0.144
 -1.200  1.460  0.075
  0.046  0.689  0.420
  1.298  1.380 -0.035
  2.400  0.644 -0.199
  2.363 -0.805  0.084
  1.193 -1.460  0.042
 -0.043 -0.674 -0.288
 -1.262 -1.328  0.138
A1Aa2aaa3AAAa4aaa(A1)a2a34
  3.526 -0.000  0.001
  2.881  1.182  0.002
  1.406  1.226  0.002
  0.696  2.416 -0.003
 -0.696  2.416 -0.000
 -1.407  1.226 -0.000
 -2.881  1.182  0.001
 -3.526 -0.000  0.001
 -2.881 -1.182 -0.000
 -1.407 -1.226 -0.000
 -0.696 -2.416 -0.000
  0.696 -2.416 -0.001
  1.407 -1.226 -0.001
  2.881 -1.182 -0.000
  0.701 -0.000 -0.000
 -0.701 -0.000 -0.000
A1AAa2aa3a(AAa4aaaa34)a2A1
  3.969  0.992  0.429
  4.361 -0.246 -0.383
  3.445 -1.411  0.018
  2.029 -0.922  0.011
  0.542 -1.882  0.032
 -0.610 -0.598  0.008
  0.160  0.559 -0.016
 -0.582  1.841 -0.046
 -1.925  1.832 -0.038
 -2.640  0.646 -0.013
 -3.930  0.407 -0.006
 -4.115 -0.981  0.022
 -2.934 -1.548  0.031
 -1.986 -0.559  0.010
  1.611  0.359 -0.014
  2.608  1.512 -0.038
A1[AH2+]Aa2aaaa3AAA(A1)a23
  2.435 -0.289 -0.849
  2.578  1.078 -0.260
  1.539  1.380  0.762
  0.133  1.146  0.272
 -0.790  2.138  0.065
 -2.105  1.796 -0.227
 -2.505  0.473 -0.286
 -1.577 -0.537 -0.082
 -1.605 -1.927 -0.026
 -0.347 -2.375  0.200
  0.508 -1.341  0.176
  1.981 -1.358  0.157
 -0.248 -0.183  0.103
A1AAAa2a[aH]a3aaaa(AA1)a23
  3.084 -1.000  0.285
  3.247  0.298  0.206
  2.342  1.391  0.531
  1.460  1.639 -0.668
 -0.013  1.434 -0.299
 -0.886  2.462 -0.101
 -2.113  1.884  0.286
 -1.985  0.510  0.151
 -2.938 -0.449  0.363
 -2.576 -1.810  0.211
 -1.300 -2.151 -0.176
 -0.388 -1.138 -0.332
  0.925 -1.455 -0.692
  1.860 -1.803  0.447
 -0.720  0.189 -0.208
A1A=Aa2aa3aaaaa3[aH+]a2=A1
 -3.581  0.671  0.049
 -3.554 -0.742 -0.006
 -2.386 -1.421 -0.024
 -1.158 -0.713  0.001
 -0.002 -1.353 -0.022
  1.153 -0.690  0.001
  2.372 -1.407 -0.024
  3.553 -0.740 -0.002
  3.583  0.661  0.047
  2.403  1.389  0.073
  1.183  0.727  0.051
  0.007  1.448 -0.270
 -1.182  0.756  0.053
 -2.393  1.412  0.076
A1AAA2(AA1)A=AAa1[aH]aaa21
 -3.314  0.555 -0.139
 -2.680 -0.141 -1.213
 -1.210  0.281 -1.294
 -0.530 -0.010  0.048
 -1.284  0.723  1.161
 -2.751  0.285  1.147
 -0.553 -1.491  0.312
  0.545 -2.277  0.236
  1.795 -1.774 -0.084
  1.956 -0.385 -0.064
  3.081  0.375 -0.095
  2.679  1.677 -0.039
  1.373  1.713  0.019
  0.897  0.468  0.003
A1A=A[A+]2A(=Aa3aaaaa23)A1
 -3.410 -0.107 -0.045
 -2.923  1.192 -0.055
 -1.626  1.454 -0.040
 -0.683  0.362  0.317
 -1.113 -0.887 -0.021
 -0.031 -1.710 -0.006
  1.126 -0.899 -0.012
  2.504 -1.184 -0.007
  3.414 -0.147 -0.016
  2.977  1.171 -0.030
  1.633  1.468 -0.035
  0.692  0.441 -0.026
 -2.559 -1.155 -0.028
A1A=Aa2a(A1)[aH+]a1aaaaa21
  3.404 -0.210 -0.034
  2.996  1.125  0.024
  1.732  1.448  0.037
  0.742  0.444 -0.007
  1.120 -0.897 -0.065
  2.500 -1.210 -0.078
 -0.018 -1.638  0.252
 -1.141 -0.878 -0.071
 -2.503 -1.169 -0.079
 -3.425 -0.145 -0.034
 -3.008  1.179  0.024
 -1.677  1.485  0.037
 -0.728  0.464 -0.007
A1AAa2aaa3a4aaaaa4AAa3a2A1
  4.068 -1.242 -0.478
  4.646 -0.074  0.299
  3.751  1.069  0.080
  2.366  0.880  0.072
  1.551  2.005  0.199
  0.178  1.880  0.178
 -0.390  0.623  0.030
 -1.858  0.424 -0.015
 -2.733  1.469 -0.270
 -4.094  1.229 -0.300
 -4.580 -0.047 -0.075
 -3.714 -1.095  0.180
 -2.350 -0.870  0.211
 -1.476 -1.880  0.455
 -0.224 -1.860 -0.235
  0.423 -0.507 -0.088
  1.796 -0.378 -0.065
  2.638 -1.625 -0.178
A1AA[A@@]2(A1)AAa1aaaaa1A2
  2.896 -0.716  1.169
  3.672 -0.332  0.012
  2.697 -0.139 -1.035
  1.382  0.155 -0.295
  1.708  0.105  1.104
  0.865  1.542 -0.671
 -0.361  1.774  0.032
 -1.270  0.760  0.033
 -2.592  1.038  0.358
 -3.530  0.029  0.379
 -3.152 -1.282  0.070
 -1.822 -1.561 -0.260
 -0.888 -0.542 -0.279
  0.401 -0.827 -0.616
A1=Aa2aaa3A=AA[AH+]a3a2AA1
  3.465 -0.329  0.179
  2.866  0.836 -0.066
  1.388  0.863 -0.067
  0.691  2.070  0.071
 -0.694  2.067  0.072
 -1.387  0.865 -0.066
 -2.865  0.838 -0.061
 -3.465 -0.327  0.182
 -2.633 -1.553  0.448
 -1.404 -1.552 -0.368
 -0.694 -0.345 -0.209
  0.694 -0.347 -0.209
  1.407 -1.538 -0.353
  2.631 -1.553  0.451
A1A[A@H]2A[AH2+]A[A@@H]2A1
 -2.261 -0.007  0.089
 -1.321 -1.232 -0.163
  0.003 -0.711  0.367
  1.344 -1.204 -0.139
  2.208 -0.002  0.085
  1.356  1.210  0.038
  0.001  0.699 -0.348
 -1.330  1.247  0.073
a1aaa2Aa3aa4aaaaa4aa3Aa2a1
  4.872 -0.696  0.295
  4.871  0.690  0.297
  3.686  1.394  0.102
  2.494  0.707 -0.095
  1.234  1.453 -0.301
 -0.050  0.734 -0.199
 -1.243  1.419 -0.101
 -2.456  0.707 -0.001
 -3.672  1.399  0.100
 -4.858  0.699  0.200
 -4.862 -0.695  0.201
 -3.682 -1.401  0.103
 -2.459 -0.710 -0.001
 -1.246 -1.426 -0.102
 -0.046 -0.731 -0.200
  1.235 -1.443 -0.305
  2.492 -0.702 -0.098
  3.690 -1.398  0.104
A1AA2A[A@H]3AAAA3A[A@H]2A1
  3.664 -0.012 -0.227
  2.455  1.378 -0.229
  1.178  0.720  0.146
  0.007  1.412  0.173
 -1.282  0.703  0.469
 -2.429  1.385 -0.330
 -3.664  0.012 -0.226
 -2.455 -1.378 -0.229
 -1.177 -0.720  0.143
 -0.007 -1.412  0.174
  1.283 -0.703  0.470
  2.428 -1.385 -0.330
A1AAa2aa3AAa4aaaaa4a3aa2A1
  4.296  1.225  0.637
  4.761  0.067 -0.256
  3.749 -1.051 -0.108
  2.323 -0.684 -0.095
  1.344 -1.686 -0.195
  0.032 -1.309 -0.173
 -1.076 -2.322 -0.272
 -2.217 -1.868  0.462
 -2.656 -0.605  0.227
 -4.007 -0.302  0.253
 -4.428  0.991  0.007
 -3.509  1.993 -0.265
 -2.156  1.706 -0.292
 -1.726  0.409 -0.046
 -0.289  0.050 -0.058
  0.657  0.972  0.035
  1.940  0.655  0.021
  2.960  1.756  0.125
a1aa2aaa3aaaa4aaa(a1)a2a34
  3.459 -0.047  0.001
  2.867 -1.222  0.000
  1.395 -1.290  0.000
  0.739 -2.425  0.000
 -0.739 -2.425 -0.001
 -1.395 -1.289  0.000
 -2.867 -1.222  0.001
 -3.459 -0.046 -0.003
 -2.714  1.219  0.002
 -1.402  1.254  0.001
 -0.660  2.526  0.000
  0.660  2.526  0.000
  1.402  1.254 -0.001
  2.714  1.219 -0.001
  0.652 -0.015  0.000
 -0.653 -0.015  0.000
A1AAa2a(aaa3aaaaa23)[AH+]1
  3.490 -0.308 -0.471
  2.948 -1.580  0.189
  1.444 -1.594  0.086
  0.720 -0.381  0.061
  1.396  0.847  0.070
  0.681  2.047  0.047
 -0.676  2.065  0.012
 -1.418  0.869 -0.004
 -2.822  0.885 -0.044
 -3.510 -0.291 -0.059
 -2.842 -1.512 -0.035
 -1.480 -1.564  0.005
 -0.743 -0.376  0.020
  2.812  0.899  0.117
A1AAA2=A(A1)A=a1aa[aH]a1A2
 -3.343  0.640 -0.392
 -3.345 -0.677  0.393
 -2.153 -1.513 -0.069
 -0.888 -0.699 -0.029
 -0.884  0.660  0.025
 -2.150  1.475  0.070
  0.277  1.319  0.047
  1.442  0.689  0.024
  2.771  1.159  0.041
  3.605  0.081  0.006
  2.837 -1.063 -0.033
  1.490 -0.681 -0.029
  0.344 -1.387 -0.051
A1AA[A@]2(AA1)AAa1aaaaa1A2
 -3.317  0.955 -0.738
 -3.166  0.944  0.718
 -2.486 -0.362  1.144
 -1.167 -0.497  0.380
 -1.425 -0.407 -1.056
 -2.459  0.302 -1.535
 -0.522 -1.849  0.704
  0.731 -2.003 -0.161
  1.559 -0.744 -0.086
  2.883 -0.795 -0.490
  3.671  0.338 -0.447
  3.136  1.536  0.004
  1.813  1.590  0.411
  1.022  0.448  0.367
 -0.271  0.540  0.778
a1aaa2[aH+]a3=[A+]AAa3a2a1
 -2.776  1.081 -0.031
 -3.135 -0.254  0.033
 -2.164 -1.235  0.090
 -0.823 -0.882  0.071
  0.350 -1.585 -0.245
  1.425 -0.754  0.070
  2.735 -0.810  0.076
  3.296  0.547  0.010
  2.061  1.466 -0.038
  0.933  0.519  0.006
 -0.461  0.463  0.005
 -1.443  1.442 -0.046
a1aa2AAa3aaaa4AAa(a1)a2a34
 -3.485  0.005 -0.019
 -2.806 -1.187  0.171
 -1.426 -1.194  0.191
 -0.654 -2.467  0.413
  0.642 -2.471 -0.394
  1.419 -1.200 -0.182
  2.799 -1.195 -0.193
  3.485 -0.005 -0.019
  2.806  1.187  0.170
  1.426  1.195  0.191
  0.655  2.467  0.412
 -0.642  2.472 -0.393
 -1.418  1.200 -0.182
 -2.799  1.194 -0.194
 -0.741  0.001  0.014
  0.741 -0.001  0.015
A1A[A@@H]2[A+]=AA[A@@H]2A1
  1.885 -0.100  0.630
  1.444  1.064 -0.270
  0.013  0.735 -0.724
 -0.953  1.182  0.301
 -1.772  0.242  0.607
 -1.494 -1.027 -0.167
 -0.064 -0.818 -0.721
  0.944 -1.278  0.344
A1AAa2a(A1)[aH]a1AAA[a+]21
 -3.091 -0.248 -0.000
 -2.776  1.058 -0.000
 -1.486  1.459 -0.000
 -0.439  0.439  0.000
 -0.816 -0.895  0.001
 -2.155 -1.214  0.000
  0.336 -1.619  0.001
  1.393 -0.732 -0.005
  2.782 -0.782  0.001
  3.302  0.592  0.001
  2.030  1.458  0.000
  0.924  0.483  0.001
A1=AA[A@H]2A=AA=A[A@@H]2A1
  2.398  0.635  0.087
  2.400 -0.724  0.139
  1.201 -1.460 -0.071
 -0.043 -0.687 -0.415
 -1.297 -1.381  0.035
 -2.400 -0.646  0.193
 -2.363  0.804 -0.087
 -1.194  1.460 -0.038
  0.042  0.674  0.291
  1.260  1.329 -0.137
[AH2+]1AAa2a(A1)aa1aaaaa21
 -3.500 -0.067 -0.365
 -2.988 -1.205  0.421
 -1.572 -1.566 -0.036
 -0.725 -0.296 -0.011
 -1.325  0.913  0.017
 -2.800  1.177  0.025
  0.001  2.086  0.042
  1.363  0.949  0.013
  2.734  1.091  0.013
  3.534 -0.034 -0.015
  2.945 -1.291 -0.044
  1.594 -1.444 -0.039
  0.740 -0.315 -0.016
a1aaa2A3AAA(a2a1)a1aaaaa31
 -3.275 -1.098 -0.657
 -3.275 -1.053  0.725
 -2.231 -0.444  1.410
 -1.207  0.106  0.693
 -0.000  0.805  1.300
 -0.000  2.224  0.693
 -0.001  2.174 -0.833
 -0.000  0.720 -1.349
 -1.207  0.061 -0.699
 -2.230 -0.535 -1.379
  1.207  0.062 -0.699
  2.231 -0.534 -1.379
  3.275 -1.097 -0.656
  3.275 -1.053  0.725
  2.231 -0.445  1.410
  1.207  0.107  0.694
A1AAA2[A@H](A1)AAa1aaaaa21
 -3.562  0.435 -0.106
 -2.692  1.565  0.200
 -1.363  1.455  0.288
 -0.688  0.353 -0.085
 -1.389 -0.868 -0.458
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a1aaa2[aH]a3aaaaa3[aH]a2a1
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A1Aa2aa3a(aa2A1)aa1aaaaa31
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A1AAAAAAAAa2aaaaa2AAAAAAA1
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A1AAA2=Aa3aaaaa3A[A@@H]2A1
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A1AAa2aaa3aa4AA=AAa4a3a2A1
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a1aaa2[aH]a3=AA=A[a+]3a2a1
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a1aaa2A=AAA3=AA=A[A+]3a2a1
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a1aaa2AAa3a4AAA=Aa4aa3a2a1
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A1A[A@@H]2A[AH2+]A[A@H]2A1
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A1A2A[AH+]3AA1A[AH+](A2)A3
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A1=A[A@H]2A=AA=A[A@@H]2AA1
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a1aaa2Aa3aaa4aaaaa4a3Aa2a1
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A1AA[A@@]2(A1)AAAa1aaaaa21
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A1AAa2aaa3Aa4aaaaa4Aa3a2A1
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a1aaa2a(a1)Aa1aaaa3aaa2a13
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a1aaa2aa3aa4aaaaa4aa3aa2a1
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a1aaa2AA[A@H]3AAA[A+]3a2a1
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A1=AAa2a(=A1)[aH]a1aaaaa21
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a1aa2[A@H]3AA[A@H](A3)a2a1
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A1AA[A@H]2A[AH2+]A[A@H]2A1
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A1AAA2(A1)A1AA3AA(A1)AA2A3
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A1AAA2=Aa3aaaaa3AA[A@H]2A1
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a1aaa2aa3aaa4aaaaa4a3aa2a1
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A1=AA=a2a(=AA1)aaa1aaaaa21
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a1aaa2a(a1)a1aaaa3aaaa2a13
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A1A=Aa2a(=A1)[aH]a1aaaaa21
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a1aaa2a(a1)Aa1a2aa2aaaaa12
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A1AAA2(AA1)A=AAa1a[aH]aa21
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A1AA2Aa3aaaaa3A=A[A@@H]2A1
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A1AAa2aa3A=a4aaaaa4Aa3a2A1
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a1aaa2aa3=[A+]A=A[a+]3a2a1
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A1AAA2=A(A1)AA1=A(AAAA1)A2
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[AH2+]1AAa2a(A1)aa1AAAAa21
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a1aaa2[a+]a3aaaaa3[a+]a2a1
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a1aaa2a(a1)aa1aaa3AAAa3a21
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A1[AH2+]Aa2aaa3aaaa(A1)a23
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 -2.518  0.355 -0.355
 -2.176  1.693 -0.312
 -0.895  2.119  0.043
  0.064  1.187  0.313
  1.458  1.465  0.813
 -0.257 -0.170  0.145
a1aa2aaaa3a4aaaaa4a(a1)a23
  2.174 -2.362 -0.000
  2.918 -1.214 -0.002
  2.256  0.025 -0.001
  2.887  1.281 -0.002
  2.115  2.410  0.001
  0.721  2.376  0.002
  0.061  1.158  0.001
 -1.337  0.691  0.001
 -2.508  1.313  0.001
 -3.605  0.640 -0.005
 -3.610 -0.689  0.001
 -2.477 -1.379  0.001
 -1.318 -0.730  0.001
  0.090 -1.162  0.001
  0.781 -2.363  0.001
  0.859  0.008 -0.000
A1AA[A@@]2(AAAa3aaaaa23)A1
  2.833 -1.094 -0.657
  2.758 -1.040  0.680
  1.761 -0.275  1.149
  1.004  0.308 -0.014
  1.185  1.803 -0.004
  0.097  2.597  0.020
 -1.155  2.116  0.026
 -1.451  0.673  0.017
 -2.764  0.205  0.026
 -3.006 -1.154  0.017
 -1.953 -2.053  0.000
 -0.645 -1.596 -0.010
 -0.393 -0.246 -0.002
  1.727 -0.245 -1.250
A1[A@H]2A[A@H]2a2aa[aH]a12
  0.905  1.472 -0.080
  1.984  0.408 -0.326
  2.236 -0.641  0.759
  1.209 -0.917 -0.386
 -0.247 -0.579 -0.173
 -1.514 -1.190 -0.096
 -2.407 -0.263  0.117
 -1.751  0.971  0.185
 -0.415  0.743 -0.004
A1=AA[A@@H]2AAA=A[A@@H]2A1
  2.351  0.253 -0.192
  1.878 -0.784 -0.799
  0.526 -1.378 -0.554
 -0.144 -0.812  0.707
 -1.636 -1.161  0.642
 -2.412 -0.107 -0.110
 -1.720  0.946 -0.858
 -0.517  1.349 -0.447
  0.091  0.693  0.758
  1.584  1.001  0.855
A1AA[A@H]2AA=[A+][A@@H]2A1
 -2.168  0.755 -0.192
 -2.184 -0.721  0.191
 -0.915 -1.455 -0.279
  0.264 -0.723  0.320
  1.616 -1.141 -0.012
  2.365  0.029  0.083
  1.633  1.101 -0.089
  0.272  0.695 -0.317
 -0.882  1.456  0.292
A1=A[A@@H]2AA=A[A@H](A1)A2
 -1.733  0.197 -0.747
 -1.048  1.276 -0.388
  0.098  1.238  0.580
  1.397  1.119 -0.196
  1.735 -0.200 -0.743
  1.050 -1.278 -0.383
 -0.098 -1.239  0.583
 -1.395 -1.120 -0.195
 -0.006  0.006  1.490
A1A[A@@H]2[AH+]A=A[A@H]2A1
 -2.438 -0.011 -0.030
 -1.253  1.407 -0.154
  0.043  0.732  0.251
  1.395  1.149  0.087
  2.106 -0.039 -0.056
  1.360 -1.136 -0.042
  0.011 -0.723 -0.330
 -1.222 -1.380  0.275
A1=A[A@@H]2A=AA=A[A@H]2AA1
  2.362 -0.797 -0.143
  1.218 -1.453  0.128
 -0.030 -0.678  0.418
 -1.278 -1.366 -0.051
 -2.380 -0.665 -0.212
 -2.366  0.780  0.076
 -1.212  1.453  0.050
  0.042  0.690 -0.266
  1.254  1.356  0.173
  2.387  0.683 -0.171
A1[AH2+]Aa2a(A1)aa1aaaaa21
  3.398  0.149  0.410
  3.036 -1.048 -0.380
  1.717 -1.568  0.055
  0.735 -0.428  0.027
  1.083  0.871 -0.030
  2.525  1.327 -0.042
 -0.018  1.634 -0.060
 -1.133  0.873 -0.033
 -2.495  1.172 -0.045
 -3.427  0.149 -0.012
 -3.018 -1.175  0.037
 -1.678 -1.490  0.054
 -0.724 -0.471  0.022
A1=AA2A=Aa3aaaaa3[A@@H]2A1
  3.133 -0.473  0.783
  2.633  0.709  0.558
  1.488  0.916 -0.176
  0.742  2.076 -0.237
 -0.561  1.939 -0.198
 -1.146  0.706 -0.068
 -2.460  0.597  0.391
 -3.051 -0.648  0.501
 -2.341 -1.796  0.157
 -1.033 -1.692 -0.295
 -0.441 -0.457 -0.404
  0.980 -0.300 -0.883
  2.060 -1.574 -0.127
a1aaa2Aa3aaaa4aaa(a2a1)a34
 -3.661  0.790  0.004
 -3.865 -0.580 -0.001
 -2.785 -1.445 -0.004
 -1.480 -0.931 -0.001
 -0.328 -1.862 -0.001
  1.006 -1.244 -0.000
  2.212 -1.953 -0.000
  3.414 -1.236  0.005
  3.450  0.132  0.001
  2.256  0.863 -0.001
  1.842  2.260 -0.003
  0.528  2.292 -0.003
  0.008  0.991 -0.001
 -1.277  0.459  0.001
 -2.379  1.311  0.005
  1.060  0.146 -0.001
a1aaa2a(a1)[aH]a1A=AAA=a21
 -3.413  0.164 -0.001
 -3.007 -1.161  0.004
 -1.664 -1.477 -0.002
 -0.715 -0.458 -0.001
 -1.126  0.885 -0.001
 -2.482  1.184 -0.001
  0.013  1.675  0.000
  1.152  0.859  0.000
  2.480  1.176  0.001
  3.400  0.188  0.000
  2.960 -1.160  0.000
  1.646 -1.424 -0.001
  0.760 -0.447  0.000
A1AA2=A(A1)a1aaaaa1[AH+]A2
  3.121 -1.385 -0.135
  3.302  0.307  0.049
  1.649  0.751  0.127
  0.967 -0.445 -0.007
  1.783 -1.566 -0.133
 -0.526 -0.402 -0.005
 -1.287 -1.553  0.095
 -2.671 -1.455  0.122
 -3.280 -0.210  0.049
 -2.521  0.940 -0.062
 -1.137  0.857 -0.102
 -0.394  2.076 -0.293
  0.999  2.086  0.300
A1A=A[A@]2(A1)AAa1aaaaa1A2
  3.052 -0.542 -1.317
  3.591 -0.601  0.049
  2.784 -0.217  0.899
  1.507  0.197  0.318
  1.797  0.359 -1.189
  1.047  1.528  0.908
 -0.355  2.143 -0.053
 -1.422  0.743 -0.024
 -2.780  0.940 -0.283
 -3.654 -0.124 -0.286
 -3.195 -1.409 -0.033
 -1.864 -1.627  0.229
 -0.958 -0.552  0.241
  0.448 -0.841  0.536
A1A[A@H]2[AH2+]AA[A@@H]2A1
  2.249  0.056  0.120
  1.296  1.266 -0.143
 -0.039  0.712  0.300
 -1.321  1.139 -0.128
 -2.226  0.003  0.123
 -1.318 -1.262  0.058
  0.009 -0.702 -0.395
  1.349 -1.215  0.062
a1aaa2[aH]a3AAAa3[aH+]a2a1
  3.278  0.779  0.136
  3.330 -0.602  0.137
  2.165 -1.340  0.029
  0.944 -0.694 -0.080
 -0.237 -1.455 -0.188
 -1.463 -0.744 -0.058
 -2.746 -1.242  0.088
 -3.639 -0.019  0.181
 -2.749  1.101  0.076
 -1.498  0.644 -0.061
 -0.340  1.436 -0.204
  0.889  0.699 -0.083
  2.062  1.431  0.026
A1=AA[A+]2A(=Aa3aaaaa23)A1
 -3.362 -0.149 -0.189
 -3.008  1.127 -0.190
 -1.606  1.599  0.082
 -0.650  0.398  0.393
 -1.099 -0.847  0.038
 -0.065 -1.636  0.011
  1.075 -0.893 -0.013
  2.431 -1.223 -0.051
  3.379 -0.224 -0.071
  2.996  1.109 -0.054
  1.661  1.452 -0.017
  0.691  0.461  0.004
 -2.445 -1.178  0.061
A1AAa2aaa3aa4AAA=Aa4a3a2A1
 -2.707 -2.086  0.416
 -3.742 -1.311 -0.407
 -3.718  0.151  0.035
 -2.309  0.686  0.015
 -2.138  2.069  0.018
 -0.933  2.599  0.010
  0.146  1.846  0.010
  1.885  2.203  0.011
  2.511  0.545 -0.002
  3.797 -0.011 -0.007
  3.908 -1.361 -0.021
  2.782 -2.119 -0.030
  1.590 -1.610 -0.023
  1.376 -0.263 -0.008
  0.083  0.441  0.002
 -1.213 -0.136  0.003
 -1.312 -1.636 -0.017
a1aa2Aa3aaa4aaaaa4a3=Aa2a1
  4.821  0.120  0.001
  3.995 -0.937  0.001
  2.559 -0.717  0.000
  1.498 -1.671  0.000
  0.218 -1.246 -0.001
 -0.808 -2.200 -0.001
 -2.072 -1.881 -0.001
 -2.478 -0.469 -0.001
 -3.820 -0.091  0.005
 -4.150  1.246  0.000
 -3.161  2.221  0.000
 -1.829  1.870 -0.001
 -1.473  0.522 -0.001
 -0.069  0.091 -0.001
  0.895  0.996 -0.001
  2.167  0.638  0.000
  3.710  1.514  0.000
a1aaa2aaa3aaa4aaaaa4a3a2a1
  2.640 -2.236  0.363
  3.784 -1.495  0.089
  3.703 -0.155 -0.149
  2.456  0.485 -0.110
  2.358  1.887 -0.233
  1.165  2.513 -0.157
 -0.039  1.790 -0.013
 -1.199  2.436  0.168
 -2.351  1.832  0.250
 -2.462  0.432  0.111
 -3.640 -0.185  0.197
 -3.752 -1.476 -0.005
 -2.648 -2.260 -0.327
 -1.408 -1.685 -0.420
 -1.284 -0.324 -0.126
 -0.011  0.378 -0.043
  1.280 -0.291  0.052
  1.406 -1.652  0.346
A1A[A@@H]2[AH2+]AA[A@H]2A1
 -2.237 -0.048  0.042
 -1.326  1.206 -0.145
  0.006  0.712  0.389
  1.287  1.196 -0.045
  2.166  0.034 -0.099
  1.319 -1.127  0.141
  0.065 -0.699 -0.313
 -1.278 -1.276  0.033
[AH2+]1AAA2(AAA[AH2+]2)AA1
  2.564  0.170  0.043
  1.923 -1.050 -0.491
  0.676 -1.360  0.342
 -0.290 -0.180  0.262
 -0.781 -0.016 -1.108
 -2.109  0.219 -1.086
 -2.573  0.215  0.355
 -1.473 -0.422  1.066
  0.405  1.097  0.732
  1.660  1.330 -0.114
A1A=A[A@@]2(A1)AAa1aaaaa21
 -2.848  0.773  0.726
 -2.861  0.787 -0.752
 -1.768  0.133 -1.213
 -1.006 -0.330 -0.001
 -1.758  0.117  1.170
 -0.833 -1.827 -0.003
  0.491 -2.067  0.004
  1.240 -0.889  0.009
  2.618 -0.686  0.017
  3.131  0.595  0.021
  2.282  1.687  0.014
  0.912  1.494  0.008
  0.397  0.217  0.005
A1AA[A@]2(A1)AAAa1aaaaa21
 -2.829  1.047 -0.414
 -2.792  0.693  0.877
 -1.748 -0.119  1.140
 -1.032 -0.295 -0.180
 -1.820  0.507 -1.124
 -1.034 -1.764 -0.593
 -0.003 -2.508  0.267
  1.292 -1.983 -0.023
  1.455 -0.634 -0.006
  2.742 -0.118  0.094
  2.946  1.246  0.108
  1.865  2.107  0.022
  0.583  1.598 -0.075
  0.374  0.229 -0.087
a1aaa2aa3[aH]a[a+]a3aa2a1
 -3.258  0.698  0.000
 -3.258 -0.697  0.000
 -2.092 -1.397  0.000
 -0.863 -0.709  0.000
  0.289 -1.388  0.000
  1.432 -0.733 -0.001
  2.748 -1.095 -0.001
  3.490 -0.000 -0.001
  2.747  1.095 -0.001
  1.432  0.733  0.005
  0.289  1.388 -0.001
 -0.863  0.709  0.000
 -2.092  1.397 -0.001
A1Aa2a(A1)aa1a2AAa2aaaa12
  4.285  0.472 -0.329
  3.083  1.337  0.103
  1.874  0.401  0.068
  2.316 -0.867  0.060
  3.819 -0.942  0.082
  0.842 -1.857  0.025
 -0.335 -0.599  0.019
  0.413  0.572  0.045
 -0.352  1.840  0.042
 -1.696  1.805  0.022
 -2.384  0.609 -0.005
 -3.664  0.320 -0.034
 -3.824 -0.955 -0.052
 -2.665 -1.553 -0.036
 -1.707 -0.579 -0.006
a1aa2AAa3aa4aaaa4a(a1)a23
  1.769 -2.397 -0.001
  2.689 -1.348  0.000
  2.258 -0.055  0.001
  2.948  1.287  0.002
  1.811  2.332  0.000
  0.532  1.528 -0.001
 -0.785  1.853 -0.002
 -1.769  0.841 -0.001
 -3.129  0.884  0.000
 -3.589 -0.332  0.001
 -2.573 -1.208  0.001
 -1.419 -0.512  0.000
 -0.056 -0.863  0.000
  0.420 -2.182 -0.001
  0.888  0.178  0.000
a1aaa2Aa3aa4aaaaa4aa3a2a1
 -4.023  1.472 -0.000
 -4.640  0.234 -0.001
 -3.878 -0.921  0.005
 -2.501 -0.841 -0.001
 -1.428 -1.901 -0.001
 -0.110 -1.163 -0.001
  1.172 -1.611 -0.001
  2.238 -0.693 -0.000
  3.573 -1.130  0.000
  4.582 -0.217  0.001
  4.311  1.151  0.001
  3.031  1.611  0.000
  1.962  0.697 -0.000
  0.630  1.138 -0.000
 -0.399  0.211 -0.001
 -1.872  0.401 -0.001
 -2.647  1.562 -0.000
a1aaa2A=a3[aH]aa[a+]3a2a1
 -2.759 -1.085  0.020
 -3.109  0.258  0.004
 -2.147  1.228 -0.003
 -0.795  0.870  0.011
  0.358  1.583  0.008
  1.387  0.761  0.028
  2.761  0.720  0.038
  3.145 -0.610  0.061
  2.051 -1.363  0.064
  0.986 -0.412 -0.302
 -0.441 -0.490  0.034
 -1.432 -1.461  0.041
A1A[A@@H]2[A+]=AA[A@H]2A1
  2.052  0.039  0.128
  1.246  1.141  0.103
 -0.009  0.691 -0.503
 -1.280  1.103  0.071
 -2.029  0.035  0.216
 -1.323 -1.132 -0.124
  0.005 -0.754  0.149
  1.341 -1.123 -0.041
A1=AAa2a(A1)[a+]a1aaaaa21
 -3.500  0.417 -0.273
 -2.820  1.517 -0.190
 -1.401  1.696  0.225
 -0.620  0.470  0.122
 -1.126 -0.802  0.065
 -2.851 -1.173  0.100
 -0.147 -1.667 -0.006
  1.043 -1.011 -0.016
  2.372 -1.436 -0.084
  3.388 -0.507 -0.077
  3.103  0.848 -0.001
  1.796  1.284  0.067
  0.759  0.363  0.062
A1A[A@@H]2A[AH2+][A@H]1A2
  1.065 -0.981  0.512
  1.349  0.539  0.542
  0.194  1.160 -0.303
 -1.083  0.903  0.556
 -1.308 -0.545  0.454
 -0.217 -1.121 -0.365
  0.003  0.044 -1.393
a1aaa2Aa3aa4aaaaa4a3Aa2a1
 -4.298 -1.115  0.002
 -4.579  0.247 -0.001
 -3.548  1.168 -0.003
 -2.221  0.719 -0.003
 -1.097  1.669 -0.004
  0.219  1.131 -0.002
  1.431  1.731  0.008
  2.423  0.818  0.004
  3.807  0.928 -0.002
  4.590 -0.214 -0.005
  4.001 -1.476 -0.003
  2.641 -1.602  0.003
  1.838 -0.461  0.001
  0.386 -0.237  0.000
 -0.659 -1.084  0.001
 -1.939 -0.658  0.000
 -2.987 -1.566  0.002
A1AAA2(AA1)[A+]=AAA=[A+]2
 -2.837  0.141  0.154
 -2.132 -0.130 -1.177
 -0.931 -1.046 -0.941
  0.050 -0.362  0.019
 -0.660 -0.105  1.353
 -1.861  0.813  1.121
  1.182 -1.329  0.251
  2.413 -0.803  0.269
  2.673  0.537  0.062
  1.698  1.322 -0.518
  0.410  0.967 -0.593
A1AAa2aa3aaa4aaaa4a3a2AA1
  3.834  1.647  0.255
  3.864  0.251  0.869
  3.411 -0.756 -0.198
  1.924 -0.915 -0.127
  1.013 -2.436 -0.081
 -0.628 -1.763 -0.024
 -1.848 -2.284  0.030
 -2.918 -1.539  0.060
 -2.843 -0.181  0.051
 -3.809  0.835  0.082
 -3.161  1.984  0.053
 -1.846  1.749  0.004
 -1.632  0.450  0.002
 -0.409 -0.377 -0.039
  0.987  0.057 -0.091
  1.352  1.539 -0.088
  2.701  1.746 -0.765
A1[AH2+]Aa2aaa3aaaaa3a2A1
  2.895  1.447  0.393
  3.456  0.332 -0.393
  2.862 -0.936  0.049
  1.355 -0.855  0.030
  0.637 -2.058  0.043
 -0.721 -2.075  0.031
 -1.427 -0.861  0.005
 -2.833 -0.833 -0.007
 -3.480  0.364 -0.032
 -2.770  1.563 -0.046
 -1.409  1.573 -0.035
 -0.707  0.356 -0.010
  0.704  0.334 -0.001
  1.440  1.649 -0.032
A1AAA2AAa3aaaaa3[A@@H]2A1
 -2.269 -1.624 -0.723
 -3.238 -0.505 -0.694
 -2.665  0.787 -0.251
 -1.472  0.797  0.366
 -0.819  2.105  0.598
  0.442  2.148 -0.264
  1.237  0.875 -0.135
  2.571  0.904 -0.522
  3.350 -0.236 -0.450
  2.797 -1.421  0.026
  1.472 -1.444  0.422
  0.694 -0.299  0.344
 -0.739 -0.375  0.799
 -1.358 -1.716  0.480
A1=AA=A2A(A1)AAA1=A2AAAA1
  3.460  0.334  0.030
  2.836  1.476  0.299
  1.430  1.521  0.306
  0.739  0.363  0.031
  1.440 -0.790 -0.236
  2.782 -0.781 -0.234
  0.686 -2.019 -0.512
 -0.513 -2.055  0.448
 -1.357 -0.817  0.203
 -0.736  0.343  0.016
 -1.468  1.636 -0.218
 -2.909  1.372 -0.649
 -3.535  0.388  0.348
 -2.852 -0.967  0.174
a1aaa2aaa3a4aaaaa4aa3a2a1
  3.681  1.553 -0.001
  4.356  0.339 -0.001
  3.668 -0.841  0.000
  2.269 -0.826  0.001
  1.512 -2.024  0.001
  0.204 -1.961  0.000
 -0.457 -0.797  0.000
 -1.836 -0.509 -0.001
 -3.003 -1.287  0.000
 -4.218 -0.675 -0.001
 -4.337  0.714 -0.001
 -3.245  1.523 -0.001
 -1.956  0.952 -0.001
 -0.727  1.446  0.005
  0.202  0.397  0.000
  1.584  0.405  0.000
  2.304  1.593 -0.001
a1aaa2[AH+]a3aaaaa3AAa2a1
  3.472  0.026  0.918
  3.151  1.302  0.490
  2.001  1.522 -0.244
  1.159  0.469 -0.557
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a1aaa2A[A@H]3A[A@H]3Aa2a1
  2.608  0.705  0.332
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A1AAa2a(A1)[a+]a1AA=AAa21
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A1Aa2aa3aaaaa3a2a2aaaa2A1
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  2.114 -0.729 -0.136
  3.496 -0.688  0.022
  4.070  0.547  0.269
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a1aaa2A3AA(a2a1)a1aaaaa31
  3.173 -0.695  1.049
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A1AA[A@@H]2Aa3aaaa3A=A2A1
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A1AA[A@H]2Aa3aaaaa3A=A2A1
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A1AAA2=A(A1)A=Aa1aaaaa1A2
  3.586 -0.085  1.053
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a1aaa2a(a1)a[a+]a1aaaaa21
 -3.506 -0.252 -0.000
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A1AA[A@]2(A1)AAa1aaaaa1A2
 -3.125 -0.304 -1.111
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 -0.915 -1.307  0.879
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  2.557 -1.128 -0.208
  3.541 -0.179 -0.380
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  1.918  1.567  0.024
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 -0.338  1.003  0.473
a1aaa2aa3[a+]aaa3[aH]a2a1
 -3.303 -0.630  0.001
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a1aaa2Aa3aa4aaaaa4aa3a2a1
 -4.023  1.472 -0.000
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A1A[A@@H]2AAa3aaaa(A1)a23
  2.595 -0.851 -0.138
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a1aaa2a(a1)[A-]Aa1aaaaa21
  3.534 -0.265  0.041
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  1.418  0.843  0.269
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A1[AH2+]Aa2aa3AAA=Aa3a2A1
 -3.002  1.191 -0.404
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  0.031 -2.063 -0.052
  1.336 -0.957 -0.100
  2.699 -1.121 -0.154
  3.513 -0.006  0.363
  2.908  1.287  0.066
  1.630  1.490 -0.094
  0.732  0.307 -0.074
 -0.718  0.313 -0.028
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A1=AA=a2[aH]a3aaaaa3aa2A1
 -3.610  0.690 -0.007
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 -1.171 -0.748  0.001
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  3.561  0.728 -0.004
  2.381  1.405 -0.003
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A1AAa2[a+]a3[aH+]aaa3a2A1
 -2.738  1.056 -0.052
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  0.336 -1.589  0.071
  1.384 -0.775  0.075
  2.725 -0.707 -0.245
  3.151  0.578  0.082
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  0.952  0.514  0.044
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a1aaa2[AH+]AAa3aaaaa3a2a1
 -2.824  1.560 -0.576
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 -0.686 -1.694  1.008
  0.091 -2.489  0.009
  0.802 -1.681 -0.922
  1.468 -0.608 -0.435
  2.788 -0.586 -0.368
  3.397  0.497  0.107
  2.701  1.551  0.513
  1.414  1.571  0.467
  0.746  0.524  0.007
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A1AA[A@H]2A=AA=A[A@@H]2A1
 -2.379 -0.658  0.068
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  0.021  0.679 -0.412
  1.271  1.387  0.026
  2.384  0.664  0.185
  2.360 -0.785 -0.083
  1.204 -1.451 -0.028
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A1AAa2aa3aaaaa3[aH+]a2=A1
 -3.495 -0.675  0.046
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 -1.150  0.722 -0.001
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  1.152  0.692  0.001
  2.369  1.400 -0.024
  3.550  0.722  0.000
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  2.397 -1.387  0.072
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A1AA[A+]2A(=Aa3aaaaa23)A1
  3.399  0.146  0.019
  2.934 -1.180 -0.369
  1.610 -1.555  0.296
  0.672 -0.402 -0.195
  1.112  0.885  0.086
  0.049  1.705 -0.001
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 -2.986 -1.147  0.012
 -1.647 -1.462  0.095
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  2.553  1.195  0.141
A1A=A[A@]2(A1)AAa1aaaaa21
  2.849 -0.775 -0.722
  2.858 -0.789  0.755
  1.766 -0.130  1.213
  1.006  0.330 -0.001
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  0.833  1.827 -0.001
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A1=AA[A@@H]2AA=A[A@@H]2A1
  2.054  0.337 -0.330
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  0.458 -1.389 -0.096
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  1.211  1.327  0.419
A1=A[A@H]2A=AA=A[A@H]2AA1
 -1.783  0.920  0.815
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  0.104  0.737 -0.748
  1.579  1.027 -0.656
  2.366  0.255  0.085
  1.788 -0.880  0.824
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A1AAa2aaa3aa4aaaaa4a3a2A1
  2.933  2.044  0.408
  3.807  1.201 -0.350
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  2.014 -1.993  0.018
  0.777 -2.440  0.015
 -0.265 -1.619  0.007
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 -4.036  0.884 -0.036
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  1.250  0.266  0.002
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A1AAa2a(A1)aa1[AH+]AAAa21
 -3.321 -0.200  0.033
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 -2.436 -1.223  0.024
  0.007 -1.639 -0.024
  1.068 -0.864 -0.056
  2.421 -1.143  0.256
  3.371 -0.177 -0.416
  2.995  1.092  0.362
  1.612  1.577 -0.086
  0.678  0.449 -0.057
a1a[a+]a2a(a1)AAa1aaaaa21
 -3.502 -0.254  0.035
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 -1.447 -1.543  0.181
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 -2.787  0.933 -0.145
 -0.556  2.097 -0.360
  0.690  1.963  0.326
  1.394  0.817  0.155
  2.778  0.826  0.146
  3.475 -0.357 -0.019
  2.799 -1.555 -0.174
  1.418 -1.580 -0.168
  0.711 -0.397 -0.005
A1A[A@H]2A[AH2+]A[A@H]2A1
  1.673  0.313 -0.693
  0.665  1.276 -0.362
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  0.222 -0.773  0.707
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a1aaa2[a+]aa3aa[aH]a3a2a1
  2.652  1.459  0.000
  3.247  0.201  0.000
  2.492 -0.933 -0.000
  1.092 -0.840  0.000
  0.367 -2.021  0.000
 -0.984 -1.899  0.000
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 -3.119  0.958  0.001
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  0.490  0.442  0.001
  1.294  1.587  0.001
A1AA=A2Aa3aaaa3A[A@@H]2A1
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  1.469 -0.669 -0.100
  2.715 -1.037  0.033
  3.474  0.037  0.272
  2.715  1.104  0.295
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A1A[A@@H]2AA=A[A@H](A1)A2
  1.377  0.236  0.901
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A1AA[A+]2A=Aa3aaaa(A1)a23
  2.581 -1.078 -0.055
  2.576  0.120  0.751
  2.020  1.319  0.029
  0.538  1.321 -0.387
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  0.090 -1.180 -0.167
  1.440 -1.675 -0.447
 -0.202  0.189 -0.081
A1A=Aa2a(A=A1)aaa1aaaaa21
 -3.058  0.861  0.785
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 -2.613 -1.124 -0.374
 -3.475 -0.307  0.131
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  0.960 -2.091  0.122
  1.635 -0.860  0.085
  3.031 -0.791  0.237
  3.652  0.420  0.199
  2.924  1.594  0.012
  1.571  1.563 -0.140
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A1AA[A@@]2(A1)AAa1aaaaa21
 -2.977  0.772  0.652
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  0.554 -2.069 -0.022
  1.277 -0.871 -0.018
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  3.137  0.661 -0.027
  2.261  1.731 -0.002
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A1Aa2aaa3aaa4aaaaa4a3a2A1
 -2.994 -2.286 -0.312
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  0.751  2.537 -0.046
  1.995  2.016 -0.052
  2.210  0.619 -0.022
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  3.686 -1.264  0.002
  2.596 -2.127  0.041
  1.320 -1.641  0.044
  1.105 -0.261  0.018
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[AH2+]1A[A@@H]2A[A@@H]2A1
  1.548 -0.000 -0.033
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  0.704 -1.172  0.198
A1[AH2+][A@@H]2AA[A@H]1A2
 -0.933 -1.044 -0.546
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  0.947  1.036 -0.541
  1.383 -0.379 -0.468
  0.347 -1.090  0.345
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A1AA[A@]2(AAAa3aaaaa23)A1
  2.832 -1.095  0.659
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  1.762 -0.276 -1.148
  1.005  0.308  0.014
  1.187  1.802 -0.006
  0.098  2.597 -0.018
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  1.727 -0.245  1.252
A1AAA2AAAa3aaaaa3[A@H]2A1
 -2.717 -1.714  0.607
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 -0.277  2.489  0.541
  1.148  2.136  0.363
  1.553  0.720  0.109
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A1AA2Aa3aaaaa3AA[A@@H]2A1
  3.594 -0.571  0.497
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A1A[A@H]2[AH2+]AA[A@H]2A1
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A1AA[A@@H]2A[AH2+]AA=A2A1
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a1aaa2a(a1)a1aaaaa1A12AA1
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A1A[A@H]2AA=A[A@@H](A1)A2
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A1[AH2+][A@H]2AA[A@@H]1A2
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a1aaa2[A+]=a3aaa[a+]3a2a1
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A1A[A@@H]2A=Aa3aaaaa3A2A1
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A1=A[A@@H]2AAA[A@@H]2A=A1
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A1AAa2aa3aa4AAAa4aa3aa2A1
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A1=AA[A@H]2A=AA=A[A@H]2A1
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A1AA[A@@H]2A=AA=A[A@H]2A1
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a1aaa2A[A@H]3AAA[A+]3a2a1
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A1AA[A@@]2(AAAa3aaaa23)A1
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a1aaa2a(a1)[aH+]a1aaaaa21
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a1aaa2Aa3[aH]a[a+]a3Aa2a1
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A1AAA23AAA(AA2)A[A@@H]3A1
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A1AA2=A(A1)Aa1[aH]aaa1=A2
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a1aaa2AA[A@H]3A[A@H]3a2a1
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A1A[A@H]2A=A[A@@H]1A12AA1
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a1aaa2aa3a4aaaaa4aaa3a2a1
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A1AAA2=Aa3aaaaa3A[A@H]2A1
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A1AAA2=A(A1)AA1=AAAA=A1A2
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a1aa[a+]2a(=Aa3aaaaa23)a1
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A1AA2=Aa3aa4AAAAa4a3AA2A1
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A1AA[A@H]2AA=[A+][A@H]2A1
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A1AA2=AA3(AA[A@@H]2A1)AA3
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A1AAa2aa3aaa4AAA=a4a3a2A1
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A1AAa2[aH]a3AAAAa3[a+]2A1
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a1aaa2AAAA3=AA=A[A+]3a2a1
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A1=AA2=A(AA1)A=a1aaaaa1A2
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A1A[A@H]2[AH+]A=A[A@H]2A1
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A1A[A@H]2A[AH2+][A@@H]1A2
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A1=AA2AAa3aaaaa3[A@@H]2A1
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a1aaa2a(a1)[aH]a1AAA=Aa21
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A1A[A@@H]2AAa3aaaaa3A2=A1
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a1aa2a(a1)a1aaaa3aaaa2a13
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A1AA=A2Aa3aaaaa3A[A@H]2A1
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A1AA[A@@]2(AA1)A[AH2+]AA2
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a1aaa2AAa3aaaaa3[AH+]a2a1
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A1AAa2aa3a4aaaaa4aaa3a2A1
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A1[AH2+]Aa2aa3aaaaa3aa2A1
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[AH2+]1AAa2aa3AAAAa3aa2A1
  3.594  0.609  0.396
  3.619 -0.622 -0.417
  2.445 -1.506  0.005
  1.169 -0.703  0.001
 -0.039 -1.385  0.006
 -1.237 -0.690  0.006
 -2.412 -1.376  0.004
 -3.584 -0.646  0.381
 -3.574  0.696 -0.363
 -2.388  1.407  0.009
 -1.225  0.700  0.003
 -0.016  1.376 -0.003
  1.181  0.675 -0.006
  2.469  1.458 -0.017
a1aaa2A[AH2+]Aa3aaaa3a2a1
 -2.706  1.444 -0.449
 -3.259  0.215 -0.131
 -2.454 -0.819  0.316
 -1.095 -0.628  0.439
 -0.196 -1.699  0.980
  0.517 -2.465 -0.069
  1.071 -1.536 -1.078
  1.635 -0.303 -0.436
  2.872  0.048 -0.258
  2.918  1.196  0.328
  1.702  1.631  0.557
  0.863  0.690  0.085
 -0.533  0.591  0.066
 -1.340  1.634 -0.350
[AH2+]1AA2A[AH2+]AA(A1)A2
 -1.204 -0.060 -1.054
 -1.187 -1.276 -0.207
  0.063 -1.246  0.678
  1.306 -1.152 -0.211
  1.201  0.059 -1.054
  1.186  1.271 -0.206
 -0.060  1.238  0.683
 -1.308  1.171 -0.204
  0.003 -0.006  1.579
A1AA2=Aa3aaaaa3A[A@@H]2A1
 -3.630  0.076 -0.245
 -2.696  1.175  0.035
 -1.425  0.697  0.157
 -0.313  1.342 -0.053
  0.888  0.699 -0.042
  2.081  1.424 -0.022
  3.288  0.759 -0.009
  3.337 -0.628 -0.016
  2.173 -1.367 -0.036
  0.942 -0.713 -0.050
 -0.322 -1.469 -0.074
 -1.521 -0.773  0.541
 -2.807 -1.228 -0.184
a1aaa2aa3aa4aaaaa4a3aa2a1
 -4.191  1.224  0.004
 -4.518 -0.132  0.005
 -3.546 -1.084  0.003
 -2.194 -0.697 -0.000
 -1.166 -1.652 -0.001
  0.144 -1.194 -0.003
  1.449 -1.870 -0.004
  2.412 -0.861 -0.000
  3.822 -0.902  0.005
  4.512  0.272  0.008
  3.863  1.438  0.006
  2.551  1.505 -0.007
  1.784  0.367 -0.006
  0.410  0.197 -0.004
 -0.580  1.068 -0.003
 -1.858  0.682 -0.002
 -2.895  1.635 -0.001
A1AAa2a(A1)[aH+]a1aaaaa21
 -3.429  0.156  0.374
 -3.061 -1.133 -0.366
 -1.672 -1.599  0.087
 -0.726 -0.429  0.003
 -1.107  0.859 -0.096
 -2.550  1.305 -0.133
  0.005  1.634  0.198
  1.141  0.890 -0.094
  2.499  1.194 -0.117
  3.433  0.185 -0.036
  3.037 -1.140  0.074
  1.695 -1.467  0.091
  0.733 -0.452  0.009
A1AA[A@@H]2AA=AA[A@@H]2A1
  2.015  1.072 -0.525
  2.302 -0.418 -0.428
  1.600 -1.083  0.750
  0.114 -0.721  0.797
 -0.530 -1.410 -0.420
 -1.868 -0.847 -0.780
 -2.364  0.237 -0.283
 -1.643  1.050  0.741
 -0.133  0.786  0.708
  0.507  1.335 -0.560
a1aa2aaaa3[aH+]aaa(a1)a23
  1.488  2.336 -0.000
  2.143  1.138 -0.000
  1.411 -0.063 -0.000
  2.037 -1.321  0.001
  1.281 -2.456  0.002
 -0.110 -2.403 -0.004
 -0.758 -1.188  0.001
 -2.183 -1.132  0.001
 -2.723  0.166  0.001
 -2.020  1.273 -0.000
 -0.661  1.248 -0.000
  0.100  2.408 -0.001
  0.001 -0.003 -0.000
a1aaa2a(a1)aaa1aaa[a+]a21
  3.482  0.335  0.000
  2.798  1.545 -0.000
  1.433  1.577 -0.000
  0.714  0.379 -0.000
  1.405 -0.854  0.000
  2.808 -0.851  0.000
  0.682 -2.068  0.001
 -0.668 -2.078  0.001
 -1.412 -0.879 -0.005
 -2.825 -0.902  0.001
 -3.502  0.329  0.001
 -2.760  1.518  0.001
 -1.408  1.576  0.000
 -0.752  0.367 -0.000
a1aaa2a(a1)AAa1aaa[a+]a21
  3.500 -0.303 -0.001
  2.833 -1.519  0.000
  1.454 -1.563  0.000
  0.729 -0.376  0.000
  1.404  0.861  0.000
  2.798  0.884  0.000
  0.616  2.102  0.000
 -0.728  2.053  0.000
 -1.423  0.854  0.000
 -2.819  0.856  0.000
 -3.481 -0.355 -0.001
 -2.744 -1.540  0.000
 -1.385 -1.586  0.000
 -0.748 -0.373  0.000
A1=Aa2aa3aaaaa3[aH]a2=AA1
  3.567  0.767  0.000
  2.386  1.434  0.000
  1.166  0.713  0.000
  0.012  1.354  0.000
 -1.155  0.689  0.000
 -2.365  1.405 -0.001
 -3.553  0.736 -0.001
 -3.585 -0.653  0.000
 -2.414 -1.380  0.001
 -1.189 -0.721  0.001
 -0.012 -1.446  0.001
  1.186 -0.760  0.001
  2.371 -1.429 -0.005
  3.585 -0.707  0.001
a1aa2AA[AH+]a3aaaa(a1)a23
  2.155 -1.801 -0.021
  0.853 -2.261  0.041
 -0.218 -1.388  0.071
 -1.527 -1.854  0.135
 -2.598 -0.988 -0.388
 -2.426  0.408  0.150
 -1.091  0.899  0.067
 -0.857  2.256  0.033
  0.444  2.744 -0.023
  1.517  1.897 -0.049
  1.317  0.515 -0.018
  2.433 -0.433 -0.045
  0.001  0.007  0.041
A1=AAa2a(A1)[aH]a1aaaaa21
 -3.407 -0.157  0.001
 -3.077  1.026  0.001
 -1.795  1.444 -0.000
 -0.718  0.442 -0.000
 -1.088 -0.898 -0.005
 -2.536 -1.184  0.001
  0.038 -1.667  0.001
  1.160 -0.873 -0.000
  2.523 -1.162  0.001
  3.443 -0.136  0.001
  3.025  1.190 -0.000
  1.694  1.498 -0.000
  0.742  0.475 -0.000
a1aaa2a(a1)aaa1[a+]aaaa21
 -3.548  0.182  0.002
 -2.940  1.427 -0.000
 -1.574  1.552 -0.001
 -0.737  0.438 -0.001
 -1.376 -0.832  0.001
 -2.776 -0.937  0.002
 -0.623 -2.028 -0.005
  0.717 -1.994  0.001
  1.419 -0.766  0.001
  2.789 -0.905  0.002
  3.499  0.248  0.001
  2.899  1.502 -0.000
  1.525  1.628 -0.001
  0.731  0.479 -0.000
a1aaa2[aH]a3=[A+]AAa3a2a1
  2.776  1.085 -0.000
  3.135 -0.252 -0.001
  2.163 -1.234 -0.001
  0.822 -0.879  0.005
 -0.353 -1.625 -0.001
 -1.426 -0.751 -0.001
 -2.736 -0.806 -0.000
 -3.296  0.554  0.000
 -2.059  1.473  0.000
 -0.932  0.524 -0.000
  0.462  0.468 -0.001
  1.444  1.447 -0.000
A1Aa2aaa3AAa4aaa(A1)a2a34
  3.289 -0.000 -0.001
  2.650  1.188  0.004
  1.182  1.233  0.001
  0.432  2.399 -0.001
 -0.964  2.363 -0.001
 -1.644  1.178 -0.001
 -3.097  0.773 -0.000
 -3.097 -0.773  0.001
 -1.644 -1.178  0.001
 -0.964 -2.363 -0.000
  0.432 -2.399 -0.000
  1.182 -1.233 -0.000
  2.650 -1.188 -0.001
  0.492 -0.000 -0.000
 -0.901 -0.000 -0.000
A1AAA2[A@H](A1)Aa1aaaaa21
 -3.290  0.079 -0.373
 -2.960 -1.265  0.204
 -1.457 -1.528  0.294
 -0.718 -0.385 -0.203
 -1.200  0.858  0.466
 -2.477  1.154 -0.196
 -0.084  1.840  0.062
  1.128  0.921  0.007
  2.478  1.181  0.050
  3.389  0.141  0.007
  2.940 -1.165 -0.080
  1.588 -1.433 -0.136
  0.662 -0.393 -0.104
A1Aa2aaa3a4aaaaa4aaa3a2A1
  4.489  0.681  0.002
  4.093 -0.775  0.001
  2.621 -0.850  0.000
  1.781 -1.984 -0.001
  0.414 -1.846 -0.002
 -0.159 -0.566 -0.001
 -1.611 -0.380 -0.002
 -2.480 -1.475 -0.000
 -3.830 -1.270  0.005
 -4.351  0.018  0.000
 -3.530  1.107 -0.000
 -2.138  0.931 -0.001
 -1.272  2.050 -0.001
  0.069  1.904 -0.000
  0.674  0.576 -0.001
  2.066  0.422  0.000
  3.165  1.458  0.001
A1=AA[A@]2(A1)AAa1aaaaa21
 -2.733  0.986 -0.671
 -2.675  0.925  0.624
 -1.824 -0.110  1.086
 -0.999 -0.503 -0.011
 -1.826 -0.094 -1.238
 -0.703 -1.975 -0.005
  0.639 -2.097  0.022
  1.281 -0.856  0.030
  2.635 -0.531  0.055
  3.032  0.790  0.055
  2.090  1.802  0.031
  0.743  1.489  0.010
  0.341  0.172  0.009
A1AAa2a(=A1)[aH]a1aaaaa21
 -3.456 -0.163 -0.001
 -2.940  1.216 -0.000
 -1.610  1.408  0.000
 -0.724  0.396  0.001
 -1.103 -0.924  0.000
 -2.428 -1.275 -0.000
  0.022 -1.711  0.000
  1.137 -0.879  0.000
  2.503 -1.133  0.000
  3.397 -0.081 -0.001
  2.939  1.225 -0.000
  1.583  1.487  0.000
  0.678  0.436  0.001
A1AAA2=A(A1)AA1=A(AAA1)A2
  3.337 -0.743  0.351
  3.443  0.625 -0.331
  2.153  1.370 -0.130
  0.931  0.690  0.041
  0.876 -0.657  0.002
  2.126 -1.475 -0.230
 -0.302 -1.350  0.162
 -1.489 -0.667  0.057
 -1.532  0.704  0.100
 -2.863  1.099 -0.037
 -3.617 -0.016 -0.156
 -2.760 -1.128 -0.096
 -0.298  1.544  0.268
A1AAA2=A(A1)Aa1[aH]aaa1A2
  3.153  0.782  0.710
  3.459 -0.586  0.090
  2.174 -1.356 -0.039
  0.934 -0.701 -0.183
  0.856  0.640 -0.236
  2.112  1.482 -0.163
 -0.312  1.311 -0.362
 -1.457  0.648 -0.117
 -2.709  1.131  0.113
 -3.566  0.037  0.313
 -2.832 -1.092  0.205
 -1.514 -0.718 -0.063
 -0.298 -1.579 -0.273
A1AA[A@@H]2AAA=A[A@@H]2A1
 -2.229 -0.912 -0.368
 -2.284  0.617 -0.401
 -1.466  1.169  0.768
 -0.021  0.702  0.667
  0.651  1.269 -0.580
  2.155  0.997 -0.485
  2.400 -0.430 -0.093
  1.503 -1.225  0.395
  0.070 -0.822  0.625
 -0.778 -1.364 -0.529
A1A=Aa2a(A1)aa1[a+]aaaa21
 -3.493  0.030  0.000
 -2.906 -1.197 -0.000
 -1.621 -1.363 -0.001
 -0.754 -0.309 -0.000
 -1.324  0.963  0.000
 -2.712  1.136  0.001
  0.057  2.074  0.000
  1.375  0.884 -0.000
  2.721  1.063 -0.001
  3.469 -0.074 -0.002
  2.924 -1.343  0.004
  1.548 -1.512 -0.001
  0.716 -0.358 -0.000
A1AA[A@@H]2Aa3aaaaa3AA2A1
 -3.515  0.678  0.706
 -3.580 -0.663  0.150
 -2.564 -1.257 -0.474
 -1.225 -0.627 -0.686
 -0.152 -1.416  0.066
  1.160 -0.681  0.050
  2.315 -1.409  0.304
  3.545 -0.786  0.336
  3.632  0.576  0.111
  2.487  1.301 -0.146
  1.248  0.674 -0.181
  0.038  1.523 -0.478
 -1.185  0.753 -0.201
 -2.199  1.334  0.439
A1AAA2=A(A1)Aa1a[aH]aa1A2
  3.184  0.759 -0.690
  3.450 -0.619 -0.075
  2.151 -1.365  0.029
  0.922 -0.694  0.173
  0.874  0.654  0.228
  2.143  1.474  0.173
 -0.301  1.354  0.341
 -1.504  0.682  0.102
 -2.706  1.129 -0.104
 -3.553  0.026 -0.296
 -2.808 -1.100 -0.194
 -1.542 -0.730  0.053
 -0.312 -1.568  0.258
A1AAA2Aa3aaaaa3AA[A@H]2A1
  3.692  0.089 -0.957
  3.737 -0.663  0.383
  2.448 -1.469  0.491
  1.268 -0.645  0.224
  0.081 -1.193  0.555
 -1.237 -0.654  0.234
 -2.223 -1.563 -0.195
 -3.473 -1.121 -0.553
 -3.785  0.227 -0.482
 -2.839  1.129 -0.046
 -1.563  0.698  0.318
 -0.666  1.649  0.775
  0.629  1.671  0.489
  1.290  0.658 -0.411
  2.648  1.191 -0.820
A1=[A+]Aa2a(A1)aa1aaaaa21
  3.326  0.203 -0.132
  3.069 -1.112 -0.139
  1.643 -1.543  0.132
  0.688 -0.437  0.074
  1.074  0.883  0.057
  2.420  1.225  0.083
  0.026  1.649  0.012
 -1.099  0.881 -0.007
 -2.461  1.183 -0.055
 -3.389  0.165 -0.062
 -2.979 -1.160 -0.023
 -1.637 -1.475  0.023
 -0.687 -0.464  0.032
a1aaa2[aH+]a3[a+]aaa3a2a1
 -2.758  1.081 -0.034
 -3.120 -0.255  0.034
 -2.151 -1.235  0.092
 -0.808 -0.883  0.072
  0.365 -1.582 -0.242
  1.428 -0.753  0.071
  2.753 -0.718  0.073
  3.172  0.550  0.010
  2.042  1.371 -0.035
  0.947  0.515  0.005
 -0.444  0.463  0.004
 -1.427  1.442 -0.049
A1AA[a+]2a(=A1)aa1aaaaa21
  3.475  0.009  0.000
  2.872 -1.335 -0.179
  1.460 -1.491  0.270
  0.713 -0.335 -0.224
  1.352  0.884  0.050
  2.648  1.074  0.034
  0.043  2.084  0.020
 -1.315  0.954  0.007
 -2.674  1.153 -0.038
 -3.466  0.009 -0.042
 -2.891 -1.246 -0.002
 -1.525 -1.448  0.047
 -0.693 -0.312  0.056
a1aaa2Aa3aaa4aaaa4a3Aa2a1
 -4.130  1.153 -0.304
 -4.358 -0.215 -0.355
 -3.313 -1.099 -0.144
 -2.036 -0.618  0.119
 -1.027 -1.496  0.325
  0.261 -1.107  0.176
  1.202 -2.043 -0.022
  2.476 -1.774 -0.177
  2.870 -0.476 -0.136
  4.109  0.136 -0.259
  3.910  1.439 -0.137
  2.606  1.675  0.058
  1.952  0.539  0.065
  0.593  0.221  0.227
 -0.436  1.287  0.446
 -1.814  0.750  0.167
 -2.860  1.630 -0.044
a1aaa2AAa3aa4aaaa4aa3a2a1
  3.363  1.901 -0.000
  4.247  0.832  0.001
  3.781 -0.466  0.001
  2.408 -0.704 -0.000
  1.858 -2.068 -0.000
  0.531 -2.264 -0.001
 -0.364 -1.247 -0.001
 -1.724 -1.536  0.004
 -2.658 -0.506 -0.001
 -4.008 -0.486 -0.000
 -4.469  0.777 -0.000
 -3.447  1.643 -0.000
 -2.223  0.831 -0.000
 -0.864  1.127 -0.000
  0.064  0.092 -0.001
  1.511  0.384 -0.000
  1.999  1.684 -0.001
A1AAA2(AA1)AAA1(AAAAA1)A2
  3.986  0.499 -0.074
  3.501 -0.904 -0.444
  2.323 -1.288  0.456
  1.192 -0.279  0.271
  1.671  1.127  0.623
  2.851  1.504 -0.276
  0.691 -0.320 -1.105
 -0.655 -0.314 -1.132
 -1.199 -0.278  0.275
 -2.323 -1.294  0.441
 -3.497 -0.909 -0.464
 -3.991  0.489 -0.089
 -2.859  1.501 -0.277
 -1.682  1.124  0.627
 -0.002 -0.665  1.168
a1aaa2Aa3aa4AAAa4aa3Aa2a1
  4.604  0.691  0.043
  4.604 -0.691  0.043
  3.411 -1.392  0.022
  2.202 -0.703  0.000
  0.922 -1.443 -0.022
 -0.355 -0.704 -0.041
 -1.564 -1.396 -0.058
 -2.761 -0.699 -0.074
 -4.060 -1.124 -0.092
 -4.803  0.000  0.436
 -4.060  1.124 -0.090
 -2.761  0.699 -0.074
 -1.564  1.396 -0.058
 -0.355  0.704 -0.041
  0.922  1.443 -0.023
  2.202  0.703  0.000
  3.411  1.392  0.021
A1=AA2A=Aa3aaaaa3[A@H]2A1
 -3.144 -0.482  0.770
 -2.656  0.703  0.539
 -1.503  0.915 -0.182
 -0.742  2.074 -0.224
  0.561  1.940 -0.189
  1.149  0.708 -0.063
  2.464  0.600  0.392
  3.058 -0.644  0.497
  2.349 -1.792  0.151
  1.040 -1.690 -0.298
  0.445 -0.455 -0.401
 -0.977 -0.300 -0.876
 -2.048 -1.579 -0.116
A1=AAa2aa3aaa4AAAa4a3a2A1
 -2.876  1.923 -0.031
 -3.850  1.056  0.007
 -3.584 -0.267  0.036
 -2.244 -0.689  0.024
 -1.447 -2.272  0.049
  0.245 -1.733  0.007
  1.398 -2.365  0.003
  2.542 -1.711 -0.030
  2.561 -0.321 -0.058
  3.726  0.646 -0.093
  3.133  2.008  0.326
  1.652  1.865 -0.100
  1.378  0.380 -0.061
  0.153 -0.327 -0.025
 -1.206  0.228 -0.016
 -1.582  1.571 -0.043
A1AAa2aa3aa4aaaaa4a3aa2A1
  4.339 -1.085 -0.395
  4.588  0.191  0.416
  3.591  1.254 -0.040
  2.189  0.705 -0.021
  1.128  1.620 -0.040
 -0.247  1.117 -0.027
 -1.411  1.740 -0.039
 -2.415  0.831 -0.017
 -3.810  0.943 -0.017
 -4.583 -0.183  0.011
 -3.999 -1.442  0.038
 -2.626 -1.576  0.038
 -1.824 -0.445  0.011
 -0.454 -0.241  0.004
  0.606 -1.097  0.022
  1.916 -0.650  0.013
  3.009 -1.688  0.050
A1Aa2a(aaa3aaaaa23)[AH+]1
  3.225  1.015  0.089
  1.854  1.656  0.061
  0.899  0.485  0.042
  1.666 -0.660  0.067
  1.034 -1.918  0.063
 -0.318 -2.026  0.034
 -1.119 -0.872  0.009
 -2.521 -0.956 -0.020
 -3.264  0.184 -0.044
 -2.655  1.438 -0.040
 -1.300  1.558 -0.013
 -0.499  0.403  0.013
  2.999 -0.310 -0.258
a1aaa2Aa3aaaaa3[AH+]Aa2a1
 -3.690  0.155  0.691
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 -2.261 -1.447 -0.342
 -1.233 -0.500 -0.410
 -0.028 -0.938 -0.952
  1.204 -0.625 -0.377
  2.043 -1.612  0.112
  3.272 -1.255  0.643
  3.650  0.074  0.682
  2.807  1.058  0.199
  1.570  0.704 -0.329
  0.732  1.729 -0.819
 -0.456  1.918  0.022
 -1.442  0.779  0.059
 -2.684  1.092  0.614
A1=AA[A@H]2AAA[A@@H]2AA1
  2.468  0.002  0.357
  1.934  1.191  0.330
  0.683  1.449 -0.486
 -0.450  0.702  0.198
 -1.843  1.269 -0.129
 -2.795  0.088  0.193
 -1.943 -1.200  0.105
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  0.585 -1.620  0.180
  1.901 -1.145 -0.453
A1[AH2+]Aa2aa3aaaa3aa2A1
 -3.326  0.903 -0.395
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 -2.350 -1.274 -0.056
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  0.137 -1.400 -0.051
  1.422 -0.781 -0.020
  2.733 -1.405 -0.034
  3.847 -0.587 -0.004
  3.152  1.053  0.045
  1.427  0.632  0.025
  0.321  1.338  0.043
 -0.877  0.777  0.021
 -2.086  1.679  0.050
A1AA2=Aa3aaaaa3A[A@H]2A1
  3.630  0.076 -0.245
  2.696  1.175  0.037
  1.425  0.697  0.159
  0.314  1.342 -0.052
 -0.888  0.699 -0.043
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  0.321 -1.470 -0.078
  1.521 -0.774  0.540
  2.806 -1.228 -0.186
a1aa2aaaa3[aH]aaa(a1)a23
  0.918  2.605 -0.000
  1.828  1.587  0.000
  1.387  0.253  0.000
  2.281 -0.833  0.001
  1.800 -2.109  0.001
  0.432 -2.372 -0.004
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  0.001 -0.007 -0.000
A1AAa2[aH]a3[a+]aaa3a2A1
 -2.748 -1.053 -0.000
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  0.350  1.616 -0.000
  1.429  0.753 -0.001
  2.744  0.707 -0.001
  3.144 -0.581  0.004
  2.034 -1.365 -0.001
  0.953 -0.522 -0.001
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A1=AA2=a3aaaaa3=AAA2=AA1
 -2.814 -1.564  0.004
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  0.738 -0.383 -0.001
  1.485 -1.556 -0.001
  2.861 -1.484 -0.000
  3.507 -0.254  0.001
  2.797  0.912 -0.000
  1.396  0.873 -0.000
  0.622  2.050  0.001
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A1AAA2AAa3aaaaa3[A@H]2A1
 -2.685 -1.606  0.183
 -3.448 -0.318  0.504
 -2.920  0.810 -0.394
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 -0.788  1.951  0.002
  0.540  1.976  0.186
  1.341  0.837  0.090
  2.707  0.911  0.327
  3.485 -0.226  0.227
  2.910 -1.439 -0.109
  1.549 -1.517 -0.349
  0.772 -0.386 -0.250
 -0.715 -0.427 -0.507
 -1.284 -1.395  0.376
A1=AA[A@@H]2AA=A[A@H]2A1
  2.113 -0.688 -0.115
  2.089  0.655  0.071
  0.936  1.374  0.163
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  0.846 -1.521 -0.181
A1A=Aa2a(A1)aaa1A=AAAa21
  3.438  0.384  0.000
  2.767  1.624 -0.001
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A1AA=a2[aH]a3aaaaa3aa2A1
 -3.567  0.663 -0.001
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  3.571 -0.668 -0.002
  3.550  0.723 -0.001
  2.369  1.401  0.000
  1.152  0.693  0.000
 -0.009  1.363  0.000
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A1AA=a2[aH]a3=AAAa3aa2A1
  3.284  0.608 -0.520
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  0.899  0.727  0.105
  2.214  1.461  0.165
A1AA[A@@H]2AAA=A[A@H]2A1
 -2.498 -0.717 -0.169
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A1AAA2(AA1)AAAa1aaaaa1A2
  3.970  0.721  0.387
  2.786  1.279  1.180
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  2.392 -0.502 -1.114
  3.600 -0.648 -0.187
  0.854 -0.904  0.814
  0.111 -2.096  0.277
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 -1.877 -0.805  0.005
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  0.017  0.202 -1.241
a1aaa2a(a1)aa1a[aH]aaa21
  3.405 -0.225  0.000
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  1.723  1.480  0.000
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  2.466 -1.209  0.000
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A1AAA2=AAA3=AAA=AA3=A2A1
  2.897 -1.454 -0.395
  3.497 -0.297  0.412
  2.844  1.004 -0.049
  1.343  0.880 -0.026
  0.588  2.050 -0.043
 -0.747  2.026 -0.033
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  0.706 -0.338  0.005
  1.446 -1.646  0.043
A1=A[AH+]a2aaaaa2[AH+]A1
  2.581 -0.065  0.568
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  0.917 -1.436 -0.614
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  0.938  1.409 -0.608
  2.044  1.318  0.400
A1A[A@@H]2A=A[A@H](A1)A2
 -1.562 -0.320 -0.597
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  0.931  0.837 -0.897
  1.241 -0.450 -0.870
  0.695 -1.066  0.413
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  0.620  0.152  1.383
A1A[A@H]2A=A[A@@H](A1)A2
  1.634  0.158  0.388
  1.163 -1.193  0.106
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A1AA[A@@H]2AAAA[A@@H]2A1
  2.180  0.391 -0.577
  1.924 -1.117 -0.528
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  0.148  0.769  0.818
  1.631  1.034  0.697
a1aaa2a(a1)aaa1[aH]aaa21
  3.206  0.126  0.004
  2.694  1.300 -0.002
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  0.518  0.422 -0.001
  1.080 -0.880 -0.001
  2.487 -0.982 -0.001
  0.223 -1.990 -0.001
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A1A[A@H]2A=Aa3aaaaa3A2A1
  3.115 -1.164 -0.033
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  1.069  1.961 -0.001
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  1.640 -1.648 -0.075
A1=A[A@@H]2AAA[A@H]2A=A1
  2.061 -0.785 -0.190
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  2.110  0.635  0.213
A1A=AA2(A=A1)AAa1aaaaa21
 -3.076 -0.940  0.004
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A1=AA2=Aa3aaaaa3[A+]2AA1
 -3.313  0.209 -0.025
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A1=A[A@@H]2AA[A@H](A1)A2
 -1.651 -0.194  0.406
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  0.446 -1.103 -0.466
  1.391 -0.712  0.701
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A1AA[A@]2(AAAa3aaaa23)A1
 -2.801 -0.686 -0.652
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  0.598  2.406  0.016
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A1AA2Aa3aaaaa3AA[A@H]2A1
  3.628  0.007 -0.102
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a1aaa2[aH]a3[a+]aaa3a2a1
  2.758  1.086  0.000
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a1aaa2A[A@H]3A[A@H]3a2a1
  2.348 -0.868 -0.042
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A1AA=A2Aa3aaaa3A[A@H]2A1
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A1AAa2aa3aaa4aaaa4a3a2A1
  2.879 -2.042 -0.438
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A1AAa2a(A1)aa1aa[a+]aa21
  3.518  0.067 -0.386
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A1AA[A@H]2AA[A@@H](A1)A2
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A1AA2A[AH+]a3aaaaa3A2=A1
  3.139  1.099  0.000
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A1[AH2+]Aa2[aH]a[a+]a2A1
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a1aaa2Aa3aaaaa3[AH+]a2a1
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a1aaa2AAA[A@@H]3AAA3a2a1
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a1aaa2AAA3=AA=A[A+]3a2a1
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A1=AAA2=A(A1)a1aaaaa1AA2
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A1AA[A@H]2Aa3aaaa3A=A2A1
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A1AA[A@@H]2AA=AA[A@H]2A1
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  2.463 -0.638  0.168
  1.218 -1.470  0.237
  0.022 -0.711 -0.372
 -1.250 -1.462  0.029
A1AA[A+]2=A(AA1)[AH+]AA2
 -2.644  0.037 -0.138
 -1.772  0.937  0.740
 -0.652  1.533 -0.112
  0.529  0.659 -0.089
  0.535 -0.620  0.074
 -0.705 -1.464  0.297
 -1.786 -1.088 -0.714
  1.815 -1.047  0.378
  2.778 -0.104 -0.173
  1.904  1.160 -0.260
A1=AA2AAa3aaaaa3[A@H]2A1
 -2.864  1.062 -0.640
 -2.821 -0.211 -0.418
 -1.679 -0.617  0.248
 -1.129 -1.962  0.457
  0.173 -1.962 -0.141
  0.955 -0.867 -0.038
  2.300 -1.014 -0.378
  3.147  0.073 -0.373
  2.669  1.324 -0.027
  1.341  1.478  0.320
  0.489  0.389  0.322
 -0.951  0.582  0.722
 -1.634  1.720 -0.048
A1AA[A@H]2A[AH2+]AA=A2A1
 -2.431 -0.643  0.107
 -2.414  0.855  0.062
 -1.022  1.417  0.382
  0.002  0.714 -0.511
  1.365  1.363 -0.425
  2.250  0.633  0.497
  2.452 -0.745  0.004
  1.111 -1.434  0.055
  0.005 -0.747 -0.163
 -1.316 -1.408 -0.008
A1AA=A[A@@H]2A[A@@H]2AA1
  2.210 -0.750  0.031
  2.188  0.828 -0.072
  0.764  1.065  0.394
 -0.169  1.065 -0.446
 -1.646  0.796 -0.399
 -2.215  0.113  0.833
 -1.676 -0.810 -0.221
 -0.242 -1.194 -0.606
  0.785 -1.114  0.486
A1AAA2(AA1)A=Aa1aaaaa1A2
 -3.489  1.104 -0.487
 -3.303  0.458  0.887
 -2.582 -0.881  0.729
 -1.210 -0.648  0.088
 -1.400 -0.007 -1.289
 -2.121  1.333 -1.132
 -0.506 -1.970 -0.072
  0.848 -2.028 -0.160
  1.637 -0.786 -0.044
  2.971 -0.744 -0.444
  3.682  0.435 -0.332
  3.073  1.567  0.180
  1.753  1.526  0.594
  1.034  0.354  0.496
 -0.388  0.286  0.986
a1aa2AAA[A+]3A=Aa(a1)a23
  2.159 -1.461  0.011
  0.888 -2.029 -0.057
 -0.232 -1.230 -0.072
 -1.536 -1.586 -0.136
 -2.484 -0.688  0.456
 -2.364  0.747 -0.081
 -0.856  1.093 -0.363
 -0.276  2.299  0.052
  1.032  2.067  0.086
  1.267  0.743  0.054
  2.392 -0.093  0.066
  0.009  0.141 -0.015
A1A[A@H]2AAA[A@@H](A1)A2
  1.489 -0.001 -1.038
  1.282  1.266 -0.222
  0.017  1.237  0.622
 -1.238  1.290 -0.235
 -1.603  0.001 -0.812
 -1.240 -1.289 -0.235
  0.015 -1.237  0.622
  1.280 -1.268 -0.222
 -0.001  0.000  1.517
A1AA[A@]2(A1)AAa1aaaaa21
 -2.978 -0.769  0.652
 -2.891 -0.730 -0.685
 -1.796 -0.110 -1.151
 -0.976  0.367  0.015
 -1.769 -0.075  1.250
 -0.776  1.857 -0.010
  0.554  2.068 -0.019
  1.277  0.871 -0.017
  2.654  0.635 -0.040
  3.137 -0.662 -0.031
  2.261 -1.731  0.001
  0.896 -1.504  0.023
  0.409 -0.215  0.008
A1AA2AAa3aaaaa3[A@@H]2A1
 -2.997 -1.229 -0.394
 -2.854  0.276 -0.441
 -1.698  0.652  0.136
 -1.198  2.030  0.229
  0.244  2.037  0.008
  1.022  0.877 -0.002
  2.380  0.987 -0.315
  3.185 -0.138 -0.332
  2.650 -1.378 -0.036
  1.305 -1.492  0.280
  0.493 -0.367  0.298
 -0.964 -0.514  0.645
 -1.567 -1.735 -0.075
A1AA[A@H]2A=AA=A[A@H]2A1
 -2.239 -0.500  0.453
 -2.063  1.021  0.488
 -0.572  1.353  0.547
  0.133  0.803 -0.696
  1.612  1.086 -0.571
  2.376  0.268  0.148
  1.773 -0.894  0.823
  0.610 -1.374  0.387
 -0.072 -0.709 -0.779
 -1.557 -1.054 -0.799
A1AA[A@H]2AA=AA[A@@H]2A1
 -2.490  0.659 -0.359
 -2.485 -0.667  0.396
 -1.246 -1.488  0.037
  0.030 -0.693  0.222
  1.250 -1.458 -0.295
  2.488 -0.633 -0.066
  2.463  0.639  0.168
  1.218  1.469  0.242
  0.022  0.711 -0.372
 -1.250  1.462  0.027
A1=A[A@@H]2AA=A[A@@H]2A1
  1.827  1.069  0.531
  0.770  1.570 -0.024
 -0.193  0.754 -0.726
 -1.761  0.684  0.222
 -1.828 -1.070  0.528
 -0.768 -1.569 -0.023
  0.193 -0.753 -0.727
  1.761 -0.684  0.221
A1Aa2aa3aaa4aaaa4a3aa2A1
 -4.199 -0.694  0.319
 -3.739  0.613 -0.074
 -2.376  0.540 -0.055
 -1.414  1.527 -0.031
 -0.059  1.176 -0.015
  0.985  2.202  0.012
  2.283  1.818  0.028
  2.621  0.445  0.014
  3.784 -0.190  0.032
  3.600 -1.461  0.014
  2.341 -1.739 -0.010
  1.653 -0.516 -0.007
  0.316 -0.181 -0.024
 -0.667 -1.164 -0.049
 -2.002 -0.809 -0.065
 -3.134 -1.571 -0.090
a1aaa2a(a1)Aa1aaa[a+]a21
 -3.457 -0.090  0.000
 -2.990  1.222 -0.000
 -1.631  1.474 -0.000
 -0.724  0.411  0.000
 -1.202 -0.897  0.001
 -2.558 -1.146  0.000
 -0.004 -1.816  0.001
  1.207 -0.918 -0.005
  2.575 -1.186  0.001
  3.461 -0.106  0.001
  2.945  1.184  0.000
  1.613  1.475  0.000
  0.760  0.397  0.001
A1A=AA2=A(A1)a1aaaaa1AA2
 -2.799 -1.511  0.000
 -3.532 -0.240  0.000
 -2.806  0.949  0.000
 -1.402  0.880  0.000
 -0.757 -0.363  0.001
 -1.454 -1.509  0.000
  0.709 -0.383  0.001
  1.404 -1.598 -0.004
  2.770 -1.599  0.001
  3.475 -0.404  0.001
  2.811  0.804  0.000
  1.419  0.831  0.000
  0.750  2.039 -0.001
 -0.593  2.106 -0.001
a1aaa2aaa3=AA=A[a+]3a2a1
 -2.629  1.452 -0.023
 -3.241  0.206 -0.008
 -2.490 -0.936  0.003
 -1.094 -0.849 -0.012
 -0.264 -2.056 -0.006
  1.082 -1.927 -0.016
  1.677 -0.643 -0.031
  2.940 -0.247 -0.042
  2.988  1.038 -0.054
  1.779  1.536 -0.051
  0.977  0.452  0.306
 -0.471  0.412 -0.027
 -1.255  1.560 -0.033
a1aaa2a(a1)aa1[aH]aaaa21
 -3.399 -0.196  0.005
 -3.027  1.142 -0.001
 -1.694  1.493 -0.001
 -0.717  0.503 -0.001
 -1.088 -0.862 -0.001
 -2.450 -1.191 -0.001
  0.029 -1.629 -0.001
  1.128 -0.913 -0.000
  2.477 -1.206  0.000
  3.355 -0.166  0.001
  2.940  1.092  0.001
  1.697  1.424 -0.000
  0.751  0.508 -0.001
A1[AH2+]Aa2aa3AAAa3aa2A1
  3.350  0.634  0.357
  3.308 -0.625 -0.409
  2.192 -1.458  0.059
  0.904 -0.676  0.046
 -0.292 -1.377  0.091
 -1.500 -0.703  0.084
 -2.789 -1.150  0.120
 -3.594 -0.040 -0.321
 -2.810  1.113  0.037
 -1.513  0.689  0.032
 -0.317  1.383 -0.014
  0.891  0.701 -0.009
  2.166  1.503 -0.070
a1aaa2[aH]a3AAA[a+]3a2a1
 -2.749  1.101  0.008
 -3.126 -0.232  0.045
 -2.172 -1.230  0.045
 -0.826 -0.895  0.007
  0.345 -1.631 -0.004
  1.392 -0.739 -0.055
  2.779 -0.775 -0.103
  3.256  0.573  0.283
  2.041  1.444 -0.109
  0.922  0.482 -0.064
 -0.440  0.453 -0.027
 -1.418  1.450 -0.023
A1A[A@@H]2AAa3aaaaa3A2A1
  2.994  1.104 -0.254
  3.117 -0.313  0.075
  1.700 -0.715  0.508
  1.163 -1.864 -0.349
 -0.302 -2.108  0.011
 -1.108 -0.838 -0.001
 -2.488 -0.914 -0.092
 -3.252  0.237 -0.093
 -2.648  1.477 -0.001
 -1.271  1.566  0.089
 -0.506  0.412  0.084
  0.891  0.474  0.157
  1.713  1.482 -0.129
A1[AH2+]Aa2aa3aaaaa3a2A1
  3.005 -1.164 -0.426
  3.485 -0.022  0.379
  2.775  1.214 -0.031
  1.306  0.924 -0.021
 -0.040  2.074 -0.042
 -1.386  0.912 -0.012
 -2.697  1.039 -0.011
 -3.497 -0.005  0.015
 -2.968 -1.300  0.043
 -1.577 -1.488  0.042
 -0.734 -0.339  0.019
  0.727 -0.295  0.008
  1.596 -1.550  0.031
A1AA[A@@H]2AA=A[A@@H]2A1
  2.050  0.302 -0.655
  2.024 -1.134 -0.118
  0.590 -1.638 -0.145
 -0.350 -0.779  0.680
 -2.031 -0.910 -0.052
 -2.296  0.791 -0.509
 -1.173  1.472 -0.105
 -0.105  0.710  0.581
  1.290  1.190  0.325
a1aaa2a(a1)AAa1[aH]aaa21
  3.286 -0.114  0.001
  2.717 -1.381  0.002
  1.349 -1.537 -0.005
  0.528 -0.411  0.001
  1.105  0.877  0.000
  2.494  1.012  0.000
  0.217  2.045 -0.001
 -1.118  1.880 -0.000
 -1.708  0.637 -0.000
 -3.020  0.256  0.000
 -3.089 -1.120  0.001
 -1.827 -1.619  0.001
 -0.939 -0.519  0.000
A1A[A@H]2AAa3aaaa(A1)a23
 -2.429  1.205  0.153
 -2.339 -0.226 -0.378
 -1.241 -0.948  0.399
 -0.872 -2.324 -0.161
  0.646 -2.364 -0.006
  1.107 -0.965  0.029
  2.376 -0.368 -0.014
  2.475  1.008 -0.050
  1.350  1.820 -0.061
  0.093  1.246  0.006
 -1.177  2.039 -0.043
  0.011 -0.123  0.124
A1A[A@H]2AAa3aaaaa3A2=A1
 -3.046 -1.046  0.195
 -3.185  0.247 -0.171
 -1.788  0.720 -0.495
 -1.374  1.893  0.400
  0.339  2.341 -0.004
  1.220  0.816 -0.001
  2.610  0.835  0.072
  3.326 -0.344  0.063
  2.669 -1.566 -0.023
  1.288 -1.606 -0.092
  0.555 -0.417 -0.073
 -0.914 -0.459 -0.109
 -1.703 -1.419  0.233
A1AAa2a(A1)aa1[a+]aaaa21
  3.529  0.009  0.384
  3.003 -1.182 -0.424
  1.596 -1.547  0.049
  0.722 -0.296  0.015
  1.283  0.933 -0.017
  2.744  1.264 -0.024
 -0.082  2.068 -0.041
 -1.403  0.895 -0.018
 -2.737  1.099 -0.026
 -3.470 -0.038  0.003
 -2.924 -1.324  0.037
 -1.530 -1.532  0.044
 -0.732 -0.352  0.015
a1aaa2Aa3aa4aaaa4aa3a2a1
 -3.754  1.425  0.004
 -4.334  0.170  0.009
 -3.543 -0.965 -0.006
 -2.156 -0.847 -0.004
 -1.083 -1.871 -0.001
  0.203 -1.162  0.000
  1.531 -1.568  0.002
  2.506 -0.602  0.002
  3.907 -0.668  0.004
  4.348  0.565  0.001
  3.322  1.406 -0.001
  2.181  0.724 -0.001
  0.905  1.135 -0.004
 -0.091  0.275 -0.004
 -1.566  0.429  0.000
 -2.376  1.559 -0.001
A1=AA[A@H]2AAA=A[A@H]2A1
 -1.842  0.858 -0.775
 -2.341 -0.213 -0.247
 -1.604 -1.079  0.729
 -0.118 -0.770  0.730
  0.577 -1.334 -0.480
  1.756 -0.781 -0.852
  2.331  0.224 -0.064
  1.602  0.979  0.702
  0.103  0.748  0.757
 -0.462  1.368 -0.504
A1=AA2=A(AA1)Aa1aaaaa1A2
  3.588  0.674 -0.001
  2.495  1.385 -0.000
  1.189  0.720  0.000
  1.142 -0.696  0.001
  2.427 -1.425  0.000
  3.576 -0.721 -0.001
 -0.009 -1.341  0.001
 -1.175 -0.692  0.001
 -2.389 -1.406  0.001
 -3.571 -0.731 -0.004
 -3.604  0.664  0.000
 -2.452  1.389  0.000
 -1.213  0.727  0.001
 -0.004  1.451  0.001
a1aaa2AA[A@@]3(AA3)Aa2a1
  2.881  1.023  0.040
  3.087 -0.342  0.161
  2.025 -1.221  0.146
  0.724 -0.746  0.010
 -0.302 -1.627  0.025
 -1.546 -1.282 -0.586
 -1.953  0.117 -0.113
 -2.876  0.248  1.089
 -3.304  0.528 -0.247
 -0.855  1.146 -0.298
  0.521  0.636 -0.126
  1.602  1.518 -0.104
A1AAA2=A(A1)Aa1aaaaa1=A2
 -3.586  0.648  0.005
 -3.523 -0.693  0.003
 -2.362 -1.369 -0.002
 -1.158 -0.697 -0.001
 -1.173  0.715 -0.005
 -2.463  1.401  0.001
  0.049  1.413 -0.008
  1.197  0.697  0.002
  2.391  1.354  0.002
  3.557  0.670  0.002
  3.550 -0.731  0.001
  2.361 -1.398  0.000
  1.157 -0.670  0.000
  0.000 -1.335 -0.001
a1aaa2a(a1)aa1aa[aH]aa21
  3.447  0.080  0.000
  2.992 -1.229  0.000
  1.640 -1.499 -0.001
  0.718 -0.452  0.000
  1.180  0.875  0.000
  2.551  1.129  0.001
  0.013  1.787  0.000
 -1.196  0.953  0.000
 -2.565  1.215 -0.001
 -3.425  0.120 -0.002
 -2.925 -1.139  0.003
 -1.668 -1.398 -0.001
 -0.760 -0.446 -0.001
a1aaa2a(a1)[a+]a1aaaaa21
  3.329 -0.178  0.001
  2.938  1.168  0.001
  1.616  1.474  0.001
  0.700  0.464 -0.000
  1.116 -0.845 -0.001
  2.428 -1.132 -0.001
  0.054 -1.637 -0.001
 -1.070 -0.894 -0.001
 -2.433 -1.217  0.004
 -3.368 -0.222 -0.001
 -2.983  1.112 -0.001
 -1.648  1.454 -0.000
 -0.681  0.458 -0.001
A1AA[A@@H]2AAAA[A@H]2AA1
  2.706 -0.025  0.270
  2.171 -1.203 -0.458
  0.818 -1.575 -0.120
 -0.079 -0.575  0.400
 -1.405 -1.327  0.662
 -2.437 -0.942 -0.400
 -2.833  0.516 -0.196
 -1.629  1.412 -0.012
 -0.283  0.747 -0.206
  0.834  1.697  0.300
  2.138  1.277 -0.235
A1AAAa2a(AA1)aa1A=AAAa21
  2.659  0.139 -1.324
  3.350  1.041 -0.321
  2.517  1.339  0.913
  1.048  1.552  0.576
  0.298  0.238  0.360
  0.807 -1.007  0.426
  2.245 -1.421  0.569
  2.901 -1.286 -0.816
 -0.572 -2.108  0.233
 -1.849 -0.896  0.022
 -3.160 -0.951 -0.179
 -3.866  0.152 -0.313
 -3.272  1.382 -0.236
 -1.948  1.505 -0.024
 -1.156  0.318  0.117
a1aaa2a(a1)A1a3aaaaa3A21
 -3.328 -0.729 -0.810
 -3.350  0.652 -0.834
 -2.339  1.370 -0.226
 -1.300  0.705  0.410
 -1.277 -0.672  0.433
 -2.297 -1.392 -0.173
  0.011 -0.710  1.212
  1.301 -0.696  0.431
  2.331 -1.387 -0.177
  3.349 -0.698 -0.810
  3.333  0.683 -0.832
  2.304  1.374 -0.224
  1.278  0.688  0.412
 -0.016  0.812  1.189
A1AAA2=A(A1)Aa1aaaaa1AA2
 -3.268 -1.297  0.639
 -3.884  0.102  0.515
 -2.775  1.111  0.492
 -1.484  0.804  0.002
 -1.220 -0.421 -0.486
 -2.303 -1.485 -0.529
 -0.017 -0.811 -0.979
  1.210 -0.577 -0.372
  2.025 -1.605  0.069
  3.280 -1.307  0.572
  3.710  0.006  0.645
  2.883  1.037  0.234
  1.623  0.743 -0.261
  0.730  1.748 -0.630
 -0.506  1.950  0.095
A1AA[A@@H]2AA[A@H](A1)A2
 -1.719 -0.497 -0.656
 -1.734  0.856  0.023
 -0.472  1.682 -0.214
  0.833  1.151  0.345
  1.706  0.523 -0.732
  1.366 -0.974 -0.735
  0.485 -1.233  0.484
 -0.948 -1.559  0.121
  0.483  0.051  1.364
A1=A[A@H]2AAA[A@@H]2A=A1
  2.099  0.716 -0.212
  0.961  1.433 -0.115
 -0.221  0.676  0.387
 -1.614  1.205  0.088
 -2.473  0.001 -0.080
 -1.605 -1.209  0.019
 -0.226 -0.684 -0.376
  0.972 -1.432  0.108
  2.105 -0.706  0.185
A1=AA2=A(AA1)AAa1aaaaa21
  2.770 -1.477 -0.211
  1.452 -1.494 -0.194
  0.754 -0.371 -0.003
  1.416  0.834  0.186
  2.816  0.844  0.170
  3.469 -0.321 -0.035
  0.638  2.099  0.411
 -0.648  2.093 -0.412
 -1.414  0.817 -0.189
 -2.793  0.824 -0.177
 -3.490 -0.354  0.023
 -2.813 -1.546  0.213
 -1.432 -1.565  0.206
 -0.727 -0.382  0.006
A1Aa2aaa(aa2)AAa2aaa1aa2
  2.783 -0.874  0.002
  2.868  0.682 -0.002
  1.449  1.196  0.001
  0.762  1.335 -1.195
 -0.624  1.325 -1.192
 -1.313  1.173  0.004
 -0.621  1.317  1.200
  0.765  1.328  1.198
 -2.790  0.872  0.005
 -2.879 -0.682 -0.004
 -1.445 -1.168 -0.004
 -0.762 -1.305  1.193
  0.624 -1.340  1.194
  1.317 -1.240 -0.001
  0.626 -1.327 -1.199
 -0.760 -1.292 -1.200
A1A[A@@H]2AAA[A@H](A1)A2
 -1.573  0.083 -0.957
 -1.272  1.347 -0.116
  0.082  1.164  0.567
  1.238  1.235 -0.409
  1.971 -0.115 -0.487
  0.927 -1.205 -0.531
 -0.081 -1.302  0.541
 -1.462 -1.130 -0.090
  0.171 -0.078  1.479
A1=AAA2=A(A1)Aa1aaaaa1A2
 -3.503 -0.755  0.218
 -3.656  0.591  0.236
 -2.519  1.497 -0.147
 -1.217  0.742 -0.101
 -1.191 -0.615 -0.099
 -2.341 -1.324 -0.142
 -0.032 -1.299 -0.057
  1.173 -0.698 -0.016
  2.343 -1.443  0.023
  3.567 -0.798  0.063
  3.635  0.593  0.071
  2.492  1.340  0.028
  1.252  0.704 -0.014
 -0.007  1.471 -0.057
A1AAa2a(A1)[a+]a1aaaaa21
  3.500 -0.427 -0.428
  2.815 -1.496  0.429
  1.387 -1.719 -0.058
  0.612 -0.480 -0.018
  1.114  0.797  0.019
  2.836  1.195  0.043
  0.129  1.668  0.039
 -1.047  1.015  0.017
 -2.371  1.470  0.027
 -3.365  0.508  0.004
 -3.076 -0.845 -0.025
 -1.773 -1.318 -0.035
 -0.758 -0.370 -0.014
A1AAA23AAA(AA2)A[A@H]3A1
  2.672  0.628 -0.213
  2.480 -0.766  0.387
  1.314 -1.468 -0.313
  0.041 -0.647 -0.129
 -1.061 -1.286 -0.776
 -2.302 -0.583 -0.651
 -2.072  0.674  0.208
 -1.395  0.203  1.492
 -0.247 -0.511  1.274
 -1.053  1.561 -0.530
  0.232  0.749 -0.729
  1.395  1.448 -0.022
a1aa2aa3aa[aH]a3aa2[aH]1
 -3.334  0.026 -0.007
 -2.607  1.105  0.006
 -1.202  0.698  0.004
  0.000  1.400  0.001
  1.202  0.698 -0.000
  2.607  1.105 -0.003
  3.334  0.026 -0.003
  2.517 -1.108 -0.000
  1.200 -0.715  0.002
  0.000 -1.409  0.005
 -1.200 -0.715  0.001
 -2.517 -1.108 -0.003
A1A=AA2(A=A1)Aa1aaaaa1A2
 -3.800  0.320 -0.013
 -3.108  0.025  1.256
 -1.800 -0.188  1.251
 -0.967 -0.132  0.006
 -1.787 -0.212 -1.246
 -3.098 -0.004 -1.268
 -0.160  1.151 -0.003
  1.238  0.713 -0.001
  2.445  1.434 -0.006
  3.650  0.756 -0.010
  3.663 -0.634 -0.004
  2.476 -1.352  0.005
  1.254 -0.692  0.008
 -0.005 -1.191  0.019
A1AA[A@H]2Aa3aaaaa3AA2A1
  3.502 -0.678 -0.727
  3.576  0.659 -0.163
  2.571  1.249  0.480
  1.229  0.626  0.694
  0.155  1.422 -0.049
 -1.156  0.681 -0.047
 -2.310  1.410 -0.309
 -3.540  0.787 -0.348
 -3.628 -0.574 -0.123
 -2.486 -1.299  0.145
 -1.247 -0.673  0.188
 -0.040 -1.522  0.496
  1.185 -0.756  0.216
  2.187 -1.332 -0.449
A1=AAa2a(A1)aaa1AAA=Aa21
 -3.516 -0.312  0.086
 -2.783 -1.453  0.008
 -1.448 -1.445 -0.056
 -0.713 -0.318 -0.050
 -1.340  0.938  0.026
 -2.812  0.982  0.093
 -0.581  2.110  0.032
  0.793  2.045 -0.039
  1.430  0.813 -0.114
  2.783  0.729 -0.184
  3.400 -0.389  0.455
  2.704 -1.668  0.069
  1.399 -1.659 -0.201
  0.681 -0.370 -0.120
a1aa2AAA[A+]3AAAa(a1)a23
 -0.494 -2.701 -0.173
 -1.527 -1.825  0.109
 -1.261 -0.486  0.264
 -2.354  0.506  0.580
 -2.232  1.679 -0.389
 -0.792  2.105 -0.592
  0.176  1.394  0.244
  1.518  1.856 -0.123
  2.581  0.961  0.519
  2.497 -0.410 -0.166
  1.059 -0.868 -0.118
  0.796 -2.219 -0.282
  0.032  0.014  0.124
A1AAa2[a+]a3aaaaa3aa2AA1
 -3.824  0.114  0.559
 -2.929  1.333  0.644
 -2.061  1.470 -0.608
 -0.807  0.635 -0.419
  0.252  1.209 -0.266
  1.324  0.662 -0.087
  2.494  1.418  0.083
  3.698  0.778  0.286
  3.773 -0.620  0.324
  2.654 -1.377  0.162
  1.417 -0.752 -0.046
  0.229 -1.496 -0.222
 -0.902 -0.741 -0.416
 -2.235 -1.424 -0.625
 -3.090 -1.211  0.628
A1=AA[A@@H]2AAA[A@@H]2A1
 -1.775  0.895  0.484
 -2.122 -0.328  0.256
 -1.225 -1.326 -0.405
  0.190 -0.867 -0.537
  1.096 -1.104  0.636
  2.064 -0.164  0.565
  1.833  0.787 -0.361
  0.372  0.634 -0.816
 -0.437  1.472  0.176
A1AA2=AA3(AA[A@H]2A1)AA3
  2.974 -0.539  0.431
  1.912 -1.474 -0.125
  0.682 -0.679 -0.171
 -0.570 -1.089  0.020
 -1.686 -0.073  0.007
 -1.241  1.367 -0.099
  0.190  1.705  0.282
  1.100  0.743 -0.482
  2.560  0.871 -0.035
 -2.995 -0.463 -0.677
 -2.926 -0.370  0.849
A1AAa2a(A1)[aH]a1aaaaa21
 -3.373  0.176 -0.513
 -3.118 -1.156  0.192
 -1.653 -1.522  0.095
 -0.710 -0.466  0.072
 -1.089  0.872  0.094
 -2.539  1.291  0.130
  0.007  1.649  0.072
  1.140  0.879  0.024
  2.489  1.225 -0.019
  3.405  0.188 -0.066
  3.016 -1.140 -0.071
  1.682 -1.511 -0.029
  0.743 -0.481  0.019
A1A=A[A@@H]2AAA[A@@H]2A1
 -1.921  0.405  0.461
 -1.637 -0.903  0.527
 -0.597 -1.424 -0.011
  0.402 -0.687 -0.768
  1.757 -0.878 -0.110
  2.073  0.215  0.608
  1.020  1.236  0.515
  0.176  0.828 -0.710
 -1.275  1.205 -0.514
a1aaa2[a+]a3[aH]aaa3a2a1
  2.753 -1.082 -0.001
  3.106  0.259 -0.000
  2.147  1.232  0.000
  0.795  0.877  0.001
 -0.357  1.594  0.001
 -1.388  0.775  0.001
 -2.762  0.737 -0.004
 -3.149 -0.592  0.001
 -2.058 -1.348  0.001
 -0.948 -0.517  0.001
  0.437 -0.482  0.000
  1.425 -1.456 -0.001
a1aaa2Aa3[a+]aaaa3AAa2a1
 -3.923 -0.238 -0.060
 -3.669  1.123 -0.099
 -2.366  1.551 -0.038
 -1.293  0.640  0.064
  0.022  1.315 -0.006
  1.323  0.615 -0.078
  2.361  1.475  0.018
  3.609  1.097  0.114
  3.915 -0.252  0.103
  2.884 -1.149 -0.052
  1.549 -0.691 -0.176
  0.625 -1.865 -0.417
 -0.629 -1.851  0.401
 -1.532 -0.663  0.153
 -2.873 -1.108  0.069
A1AAa2a(A1)[aH]a1AAAAa21
  3.415  0.110 -0.401
  3.026 -1.113  0.435
  1.634 -1.599  0.013
  0.699 -0.417  0.004
  1.104  0.875  0.005
  2.550  1.307  0.011
 -0.000  1.670 -0.000
 -1.103  0.880 -0.004
 -2.550  1.306 -0.011
 -3.415  0.109  0.402
 -3.026 -1.113 -0.434
 -1.634 -1.599 -0.013
 -0.699 -0.417 -0.005
A1[AH2+]Aa2[a+]a[aH]a2A1
 -2.113 -0.657  0.384
 -2.092  0.615 -0.373
 -0.982  1.477  0.103
  0.291  0.670  0.042
  1.550  1.104  0.064
  2.367  0.070 -0.015
  1.612 -1.071 -0.082
  0.308 -0.682 -0.044
 -0.938 -1.529 -0.081
A1=AA=A2A(A1)AAa1aaaaa21
  3.504  0.314  0.052
  2.856  1.521  0.247
  1.447  1.551  0.216
  0.739  0.372 -0.006
  1.399 -0.807 -0.216
  2.742 -0.859 -0.176
  0.627 -2.026 -0.493
 -0.584 -2.070  0.465
 -1.409 -0.831  0.216
 -2.783 -0.867  0.214
 -3.501  0.296 -0.016
 -2.844  1.493 -0.244
 -1.463  1.542 -0.245
 -0.736  0.377 -0.015
A1=A[A@H]2AA[A@@H](A1)A2
 -1.638  0.139 -0.460
 -1.143 -1.052 -0.258
  0.227 -1.202  0.373
  1.249 -0.811 -0.728
  1.335  0.623 -0.642
  0.501  1.033  0.450
 -0.900  1.387 -0.057
  0.373 -0.114  1.321
A1AA=A2AA=[A+]A[A@@H]2A1
 -2.296 -0.706 -0.528
 -2.418  0.786 -0.189
 -1.046  1.394 -0.138
  0.020  0.740  0.226
  1.274  1.375  0.224
  2.361  0.606 -0.144
  2.365 -0.716 -0.355
  1.049 -1.447 -0.215
  0.025 -0.708  0.651
 -1.337 -1.321  0.468
A1A[A@@H]2Aa3aaaaa3AA2A1
 -3.445 -0.026  0.454
 -2.897 -1.095 -0.188
 -1.540 -0.619 -0.664
 -0.435 -1.419  0.025
  0.866 -0.660  0.022
  2.033 -1.407  0.159
  3.264 -0.789  0.198
  3.347  0.588  0.100
  2.194  1.332 -0.043
  0.954  0.709 -0.090
 -0.260  1.588 -0.287
 -1.458  0.764 -0.140
 -2.621  1.031  0.456
a1aaa2a(a1)[aH]a1aaaaa21
 -3.420 -0.171  0.001
 -3.018  1.166  0.000
 -1.676  1.485  0.000
 -0.720  0.468  0.000
 -1.123 -0.877  0.000
 -2.480 -1.184  0.000
  0.010 -1.671  0.000
  1.144 -0.881 -0.001
  2.516 -1.164 -0.001
  3.377 -0.152  0.003
  2.961  1.101 -0.001
  1.684  1.416 -0.001
  0.751  0.464 -0.001
A1A=AA2=A(A1)Aa1aaaaa1A2
  3.682 -0.433 -0.286
  3.489  0.873 -0.194
  2.294  1.393  0.039
  1.224  0.611  0.193
  1.391 -0.767  0.084
  2.661 -1.278 -0.160
  0.016 -1.850  0.261
 -1.379 -0.789  0.081
 -2.631 -1.332 -0.171
 -3.710 -0.469 -0.315
 -3.499  0.890 -0.203
 -2.298  1.377  0.039
 -1.234  0.594  0.186
 -0.005  1.184  0.445
A1AAA2=A(A1)a1aaaaa1=AA2
  2.719  1.535  0.073
  3.438  0.284  0.503
  2.842 -0.925 -0.222
  1.341 -0.873 -0.132
  0.694  0.321 -0.135
  1.405  1.502 -0.217
 -0.678  0.342 -0.056
 -1.336  1.535 -0.064
 -2.684  1.583  0.015
 -3.427  0.397  0.106
 -2.781 -0.802  0.107
 -1.375 -0.832  0.029
 -0.744 -2.002  0.034
  0.588 -2.066 -0.045
a1aaa2[AH+]Aa3aaaa3Aa2a1
 -3.088  1.178  0.579
 -3.422 -0.172  0.605
 -2.518 -1.118  0.153
 -1.278 -0.718 -0.339
 -0.347 -1.734 -0.727
  0.847 -1.889  0.159
  1.744 -0.677  0.149
  2.992 -0.682  0.682
  3.515  0.615  0.544
  2.581  1.359 -0.073
  1.491  0.561 -0.338
  0.316  1.065 -1.046
 -0.975  0.630 -0.411
 -1.863  1.575  0.067
A1AA2=A(A1)AA1=A(AAA1)A2
  3.707  0.000  0.000
  2.934  1.103  0.000
  1.523  0.679  0.001
  1.523 -0.679 -0.005
  2.934 -1.103  0.001
  0.000 -1.562  0.001
 -1.523 -0.679  0.000
 -1.523  0.679  0.000
 -2.934  1.103  0.000
 -3.707 -0.000  0.000
 -2.934 -1.103  0.000
  0.000  1.562  0.000
A1AA[A@H]2AAA=A[A@@H]2A1
 -2.500  0.672 -0.271
 -2.469 -0.692  0.405
 -1.236 -1.500 -0.006
  0.038 -0.699  0.161
  1.269 -1.423 -0.378
  2.536 -0.713  0.102
  2.355  0.763  0.252
  1.256  1.415  0.039
 -0.007  0.715 -0.399
 -1.240  1.461  0.094
A1AAA2=A(AA1)a1aaaaa1AA2
  3.500  0.945  0.438
  3.254 -0.554  0.557
  2.461 -1.033 -0.561
  1.118 -0.967 -0.416
  0.526  0.256 -0.347
  1.363  1.457 -0.458
  2.286  1.681  0.510
 -0.938  0.354 -0.162
 -1.624  1.540 -0.389
 -2.995  1.587 -0.191
 -3.682  0.453  0.221
 -3.005 -0.733  0.441
 -1.637 -0.791  0.250
 -0.917 -1.975  0.455
  0.290 -2.220 -0.344
[AH2+]1Aa2aa3aaaaa3aa2A1
  3.665 -0.002 -0.298
  2.887  1.168  0.105
  1.448  0.699  0.069
  0.280  1.397  0.040
 -0.945  0.709  0.009
 -2.169  1.397 -0.022
 -3.335  0.697 -0.054
 -3.335 -0.697 -0.056
 -2.169 -1.398 -0.020
 -0.944 -0.709  0.008
  0.280 -1.396  0.040
  1.448 -0.698  0.069
  2.887 -1.166  0.105
a1aaa2a(a1)AA=Aa1aaaaa21
 -3.512  0.598 -0.064
 -2.763  1.677 -0.501
 -1.387  1.614 -0.483
 -0.742  0.458 -0.023
 -1.498 -0.620  0.402
 -2.881 -0.543  0.391
 -0.849 -1.889  0.884
 -0.101 -2.501 -0.207
  0.933 -1.955 -0.729
  1.510 -0.666 -0.320
  2.908 -0.575 -0.258
  3.517  0.603  0.111
  2.751  1.713  0.426
  1.377  1.641  0.373
  0.739  0.451  0.001
A1=AAa2aaa3aaa[a+]a3a2A1
  2.702  1.523 -0.184
  3.454  0.395 -0.213
  2.862 -0.940  0.139
  1.357 -0.877  0.082
  0.635 -2.069  0.015
 -0.724 -2.070 -0.038
 -1.421 -0.850 -0.024
 -2.827 -0.808 -0.075
 -3.435  0.416 -0.060
 -2.663  1.574  0.006
 -1.354  1.529  0.053
 -0.698  0.365  0.042
  0.714  0.327  0.095
  1.403  1.491  0.159
a1aaa2Aa3aaaaa3A=AAa2a1
  3.698  0.574 -0.770
  3.073  1.734 -0.336
  1.853  1.676  0.302
  1.226  0.450  0.522
 -0.001  0.420  1.128
 -1.226  0.449  0.521
 -1.857  1.675  0.306
 -3.077  1.732 -0.331
 -3.699  0.572 -0.770
 -3.103 -0.651 -0.561
 -1.867 -0.727  0.092
 -1.246 -2.023  0.336
  0.002 -2.491 -0.310
  1.248 -2.022  0.339
  1.869 -0.726  0.096
  3.105 -0.649 -0.557
a1aa2AAAa3a[a+]a(a1)a23
 -2.424 -1.046  0.042
 -1.282 -1.844 -0.039
 -0.054 -1.246 -0.094
  1.276 -1.941 -0.195
  2.360 -1.074  0.455
  2.447  0.328 -0.162
  1.125  0.954 -0.082
  0.675  2.216 -0.024
 -0.641  2.232  0.044
 -1.119  0.959  0.032
 -2.363  0.321  0.080
  0.001  0.142 -0.052
a1aaa2a(a1)aa1aa[aH]a21
  3.249 -0.092  0.000
  2.733  1.196  0.000
  1.392  1.424  0.000
  0.477  0.344  0.000
  1.025 -0.952  0.000
  2.387 -1.171  0.000
 -0.389 -2.024 -0.001
 -1.670 -0.796 -0.001
 -3.037 -0.559  0.004
 -3.212  0.814 -0.002
 -1.967  1.405 -0.001
 -0.993  0.416 -0.001
[AH2+]1A[AH2+]A[AH2+]A1
 -1.374 -0.154  0.252
 -0.830  1.124 -0.252
  0.553  1.267  0.252
  1.388  0.156 -0.252
  0.821 -1.112  0.252
 -0.559 -1.281 -0.252
A1A=Aa2aa3[a+]aaaa3a2A1
  2.948 -1.224 -0.000
  3.529  0.049 -0.000
  2.700  1.158 -0.000
  1.313  0.965 -0.000
 -0.068  2.079 -0.000
 -1.385  0.888 -0.000
 -2.731  1.062  0.001
 -3.475 -0.078 -0.000
 -2.926 -1.346 -0.000
 -1.549 -1.510 -0.000
 -0.722 -0.352 -0.000
  0.746 -0.300 -0.000
  1.618 -1.386 -0.000
A1AA2Aa3aaaaa3[A@@H]2A1
  3.024  0.725 -0.541
  2.943 -0.696  0.070
  1.487 -0.904  0.183
  0.424 -1.691  0.036
 -0.805 -0.870 -0.014
 -2.137 -1.187 -0.283
 -3.093 -0.193 -0.285
 -2.737  1.118 -0.023
 -1.420  1.440  0.254
 -0.458  0.456  0.270
  1.013  0.446  0.568
  1.764  1.356 -0.237
A1AAAAA=Aa2aaaaa2AAAAA1
 -3.942  0.646 -0.246
 -3.638 -0.703  0.370
 -2.804 -1.688 -0.407
 -1.984 -2.558  0.544
 -0.933 -3.345 -0.249
  0.421 -2.708 -0.055
  0.529 -1.398 -0.176
  1.799 -0.666 -0.021
  3.025 -1.332 -0.021
  4.208 -0.604  0.005
  4.170  0.785  0.026
  2.966  1.463  0.060
  1.764  0.742  0.073
  0.480  1.414  0.248
  0.245  2.675 -0.118
 -1.083  3.210  0.121
 -2.127  2.337 -0.583
 -3.089  1.722  0.429
A1A[A@@H]2AAAA[A@@H]2A1
  2.119 -0.071 -0.719
  1.698 -1.218  0.222
  0.308 -0.769  0.763
 -0.662 -1.341 -0.132
 -2.128 -0.671 -0.303
 -1.868  0.934 -0.312
 -0.927  1.475  0.630
  0.396  0.754  0.558
  1.060  0.908 -0.703
a1aa2aaaa3[aH]aa(a1)a23
  0.435  2.654 -0.001
  1.456  1.750 -0.001
  1.170  0.375 -0.001
  2.165 -0.618 -0.000
  1.787 -1.928 -0.000
  0.453 -2.319 -0.000
 -0.568 -1.370 -0.001
 -1.954 -1.598 -0.001
 -2.658 -0.076 -0.000
 -1.199  0.927 -0.000
 -0.903  2.240  0.000
 -0.180 -0.032  0.005
A1AAa2[aH]a3aaaaa3a2AA1
  2.984 -0.492  1.019
  3.249  0.884  0.444
  2.283  1.354 -0.615
  0.876  0.887 -0.343
 -0.195  1.659 -0.080
 -1.339  0.892  0.022
 -2.677  1.207  0.240
 -3.620  0.202  0.293
 -3.249 -1.123  0.131
 -1.929 -1.454 -0.085
 -0.967 -0.451 -0.140
  0.495 -0.441 -0.346
  1.332 -1.553 -0.507
  2.761 -1.575 -0.033
A1AA[A@H]2AAA[A@@H]2AA1
  2.408 -0.077  0.584
  1.868 -1.153 -0.330
  0.493 -1.655  0.100
 -0.621 -0.788 -0.365
 -2.022 -1.113  0.171
 -2.761  0.236 -0.067
 -1.703  1.329  0.277
 -0.350  0.626  0.257
  0.677  1.253 -0.690
  2.011  1.343  0.063
A1Aa2aa3aaa4aaaa4a3a2A1
 -3.263  1.965 -0.306
 -3.735  0.551  0.098
 -2.487 -0.288  0.060
 -1.901 -1.967  0.008
 -0.160 -1.622 -0.010
  0.940 -2.364 -0.046
  2.132 -1.835 -0.051
  2.314 -0.486 -0.021
  3.453  0.332 -0.024
  3.032  1.582  0.020
  1.694  1.597  0.042
  1.241  0.362  0.018
 -0.116 -0.221  0.025
 -1.368  0.462  0.064
 -1.782  1.936  0.118
A1AA[A@@H]2AA=A[A@H]2A1
 -2.179 -0.776 -0.258
 -2.264  0.704  0.104
 -0.947  1.416 -0.187
  0.260  0.750  0.409
  1.634  1.215 -0.077
  2.459 -0.067 -0.010
  1.667 -1.130 -0.069
  0.269 -0.670 -0.227
 -0.898 -1.441  0.315
a1aaa2A=AA3(AAAA3)Aa2a1
  3.038  1.391 -0.057
  3.502  0.148 -0.455
  2.669 -0.953 -0.412
  1.360 -0.805  0.034
  0.437 -1.961  0.121
 -0.901 -1.694  0.206
 -1.365 -0.262  0.224
 -1.629  0.220 -1.211
 -3.125  0.593 -1.280
 -3.509  0.898  0.190
 -2.703 -0.163  0.981
 -0.397  0.578  0.849
  0.889  0.456  0.429
  1.737  1.548  0.384
A1AA[A@@H]2AAA[A@H]2AA1
 -2.650 -0.086  0.383
 -1.835 -1.095 -0.377
 -0.500 -1.579  0.143
  0.692 -0.806 -0.335
  2.085 -1.097  0.206
  2.819  0.271  0.155
  1.748  1.362 -0.136
  0.443  0.616  0.233
 -0.768  1.040 -0.516
 -2.035  1.375  0.245
a1aaa2a(a1)Aa1aa[a+]a21
  3.159  0.105 -0.000
  2.705 -1.203 -0.000
  1.351 -1.477 -0.001
  0.430 -0.436 -0.000
  0.893  0.885  0.001
  2.259  1.151  0.001
 -0.305  1.756  0.001
 -1.454  0.830 -0.000
 -2.829  0.755 -0.001
 -3.175 -0.606 -0.002
 -2.068 -1.318  0.003
 -0.967 -0.444 -0.001
a1aaa2AAAa3aa[aH]a3a2a1
 -2.725  1.511 -0.417
 -3.301  0.293 -0.100
 -2.516 -0.772  0.312
 -1.151 -0.619  0.410
 -0.283 -1.683  1.010
  0.485 -2.516 -0.022
  1.081 -1.587 -1.089
  1.664 -0.362 -0.454
  2.998  0.012 -0.247
  2.982  1.200  0.338
  1.768  1.596  0.525
  0.913  0.662  0.056
 -0.563  0.594  0.032
 -1.353  1.666 -0.355
a1aaa2aa3aaa[a+]a3aa2a1
  3.529  0.738 -0.001
  3.550 -0.663 -0.001
  2.403 -1.392 -0.001
  1.157 -0.731 -0.000
  0.017 -1.414 -0.000
 -1.135 -0.761  0.001
 -2.415 -1.478 -0.000
 -3.583 -0.704 -0.000
 -3.489  0.705  0.001
 -2.344  1.428 -0.004
 -1.164  0.706  0.002
 -0.023  1.391  0.002
  1.135  0.738  0.001
  2.361  1.434  0.001
A1AAAa2a(AA1)aa1aaaaa21
 -2.662  0.142  1.322
 -3.348  1.042  0.315
 -2.513  1.336 -0.919
 -1.044  1.551 -0.585
 -0.294  0.236 -0.358
 -0.805 -1.005 -0.413
 -2.241 -1.421 -0.567
 -2.903 -1.284  0.815
  0.575 -2.109 -0.234
  1.854 -0.900 -0.023
  3.158 -0.944  0.178
  3.849  0.181  0.307
  3.255  1.366  0.238
  1.954  1.490  0.035
  1.162  0.317 -0.114
A1=AA[A@@H]2AAA[A@H]2A1
  2.154 -0.642 -0.100
  2.154  0.642  0.099
  0.904  1.488  0.217
 -0.231  0.682 -0.377
 -1.636  1.130 -0.116
 -2.381  0.000  0.001
 -1.636 -1.130  0.112
 -0.231 -0.682  0.379
  0.904 -1.488 -0.217
a1aaa2aaa3[aH+]aaa3a2a1
  2.666  1.366 -0.038
  3.192  0.145 -0.042
  2.455 -0.949 -0.021
  1.116 -0.866  0.007
  0.303 -2.011  0.032
 -1.051 -1.908  0.060
 -1.692 -0.666  0.067
 -2.982 -0.256 -0.258
 -3.094  1.074  0.088
 -1.852  1.591  0.058
 -0.935  0.514  0.044
  0.517  0.415  0.013
  1.352  1.550 -0.011
A1[AH2+]AA2=A(A=AAA2)A1
 -2.453 -0.699  0.404
 -2.436  0.592 -0.325
 -1.300  1.413  0.137
  0.002  0.683 -0.040
  0.059 -0.662 -0.079
  1.252 -1.315 -0.198
  2.395 -0.692 -0.033
  2.393  0.645  0.305
  1.283  1.479 -0.176
 -1.196 -1.443  0.004
A1=AAA[A@H]2A[A@@H]2AA1
 -1.824  0.010  0.537
 -1.302 -1.132  0.382
 -0.383 -1.561 -0.729
  1.047 -1.667 -0.120
  1.194 -0.282  0.559
  2.243  0.731  0.175
  0.858  0.867 -0.379
 -0.231  1.830 -0.065
 -1.602  1.205 -0.359
A1AAa2[a+]a3aaaa3aa2AA1
  3.636 -0.287  0.585
  2.725 -1.497  0.635
  1.859 -1.584 -0.624
  0.623 -0.733 -0.417
 -0.552 -1.399 -0.260
 -1.645 -0.621 -0.073
 -3.348 -1.056  0.179
 -4.042  0.578  0.324
 -2.948  1.403  0.181
 -1.645  0.792 -0.033
 -0.388  1.424 -0.206
  0.727  0.639 -0.394
  2.077  1.301 -0.576
  2.916  1.044  0.677
a1aaa2AAA[A@H]3AAA3a2a1
 -2.716 -1.288 -0.179
 -3.188 -0.002  0.011
 -2.303  1.041  0.174
 -0.922  0.813  0.151
 -0.116  1.954  0.308
  1.128  2.154 -0.375
  2.266  1.268  0.087
  2.135 -0.123 -0.487
  2.988 -1.205  0.159
  1.638 -1.822  0.420
  0.906 -0.789 -0.048
 -0.457 -0.471 -0.028
 -1.357 -1.524 -0.198
A1A=Aa2aa3[aH]aaa3aa2A1
  2.966 -0.693  0.934
  3.290  0.473  0.040
  2.312  1.181 -0.540
  0.911  0.728 -0.260
 -0.141  1.526 -0.221
 -1.400  0.870  0.144
 -2.667  0.909  0.875
 -3.167 -0.403  0.866
 -2.738 -0.600 -1.062
 -1.446 -0.489 -0.538
 -0.419 -1.308 -0.565
  0.750 -0.748 -0.114
  1.747 -1.443  0.447
A1Aa2aaa3aaaaa3a2[AH+]1
  3.073 -1.058  0.099
  2.990  0.286  0.058
  1.684  0.652  0.025
  1.064  1.905 -0.024
 -0.291  2.016 -0.044
 -1.096  0.864 -0.015
 -2.499  0.955 -0.036
 -3.248 -0.181 -0.008
 -2.646 -1.436  0.042
 -1.291 -1.562  0.064
 -0.485 -0.414  0.034
  0.921 -0.504  0.055
  1.825 -1.525 -0.253
A1A=A[A@@H]2AAA[A@H]2A1
  2.234 -0.716  0.144
  2.067  0.771  0.199
  0.960  1.430 -0.032
 -0.264  0.685 -0.422
 -1.619  1.238 -0.009
 -2.521 -0.009  0.185
 -1.606 -1.263 -0.012
 -0.213 -0.700  0.282
  0.963 -1.436 -0.334
a1aaa2[AH+]Aa3aaaa3a2a1
 -2.724 -1.381 -0.122
 -3.272 -0.113 -0.029
 -2.461  1.001  0.086
 -1.086  0.853  0.108
 -0.262  2.016  0.279
  1.117  1.935 -0.337
  1.709  0.611 -0.133
  3.042  0.227 -0.059
  3.091 -1.073  0.120
  1.783 -1.569  0.171
  0.942 -0.522  0.019
 -0.530 -0.438  0.004
 -1.351 -1.548 -0.107
A1AAAA[A@H]2AAAA2AAAAA1
  3.234 -0.760 -0.138
  2.522 -1.597  0.677
  1.346 -2.346  0.091
  0.308 -1.310 -0.175
 -0.954 -1.780 -0.450
 -2.003 -0.733 -0.772
 -3.298 -1.044 -0.017
 -3.483  0.092  1.002
 -2.210  0.942  0.911
 -1.519  0.572 -0.326
 -0.598  1.327 -0.956
  0.013  2.526 -0.286
  1.251  2.086  0.417
  2.140  1.373 -0.351
  3.255  0.649  0.377
A1A=Aa2a(=A1)aa1aaaaa21
 -3.574  0.064 -0.000
 -2.855  1.398 -0.000
 -1.502  1.412 -0.000
 -0.716  0.260 -0.000
 -1.327 -0.972 -0.000
 -2.682 -1.163 -0.000
  0.026 -2.130 -0.000
  1.352 -0.949 -0.000
  2.724 -1.056  0.001
  3.496  0.093 -0.000
  2.870  1.328 -0.000
  1.498  1.431 -0.000
  0.692  0.280 -0.000
a1aaa2aa3=AA=A[a+]3a2a1
 -2.690 -1.203  0.025
 -3.223  0.075  0.008
 -2.367  1.162  0.001
 -1.007  0.954  0.012
  0.405  2.032  0.009
  1.666  0.781  0.030
  2.942  0.534  0.041
  3.102 -0.859  0.063
  1.913 -1.403  0.057
  1.031 -0.338 -0.308
 -0.439 -0.323  0.030
 -1.330 -1.409  0.037
A1AA[A@@H]2AAA[A@@H]2A1
  2.174 -0.762  0.024
  2.095  0.693  0.455
  0.992  1.359 -0.217
 -0.263  0.747 -0.533
 -1.422  1.240  0.340
 -2.485  0.121  0.157
 -1.619 -1.164  0.190
 -0.313 -0.771 -0.552
  0.841 -1.460  0.137
A1AAa2aa3aaa[a+]a3aa2A1
 -3.540 -0.722  0.351
 -3.560  0.640 -0.355
 -2.395  1.370  0.045
 -1.212  0.695  0.022
 -0.046  1.407  0.042
  1.184  0.735  0.022
  2.409  1.441  0.039
  3.584  0.705  0.017
  3.525 -0.681 -0.021
  2.383 -1.406 -0.038
  1.210 -0.680 -0.017
 -0.004 -1.385 -0.036
 -1.190 -0.706 -0.019
 -2.353 -1.416 -0.046
[AH2+]1A[AH+]2A[AH+]2A1
 -1.506  0.001  0.030
 -0.639  1.160 -0.139
  0.663  0.493  0.355
  1.458 -0.003 -0.470
  0.664 -0.491  0.366
 -0.642 -1.161 -0.142
a1aaa2aa3aaaa[a+]3aa2a1
 -3.580 -0.724  0.000
 -3.597  0.673  0.000
 -2.449  1.402  0.000
 -1.209  0.744  0.000
  0.013  1.429  0.000
  1.206  0.682  0.000
  2.435  1.379  0.000
  3.601  0.677  0.000
  3.549 -0.723  0.000
  2.351 -1.355  0.000
  1.194 -0.666 -0.001
  0.058 -1.366 -0.001
 -1.175 -0.724  0.001
 -2.397 -1.431  0.000
a1aaa2AAAa3a[aH]aa3a2a1
 -2.728 -1.509  0.436
 -3.300 -0.279  0.133
 -2.515  0.774 -0.303
 -1.153  0.609 -0.433
 -0.286  1.678 -1.023
  0.468  2.503  0.025
  1.055  1.570  1.089
  1.655  0.348  0.456
  2.994  0.016  0.293
  3.064 -1.148 -0.310
  1.758 -1.606 -0.552
  0.911 -0.669 -0.080
 -0.569 -0.612 -0.071
 -1.353 -1.676  0.339
a1[aH]a2A=a3aaaaa3Aa2a1
 -3.576  0.020 -0.000
 -2.752 -1.097 -0.000
 -1.450 -0.684 -0.000
 -0.288 -1.331 -0.000
  0.872 -0.679 -0.000
  2.072 -1.417 -0.000
  3.264 -0.760 -0.000
  3.283  0.643  0.001
  2.124  1.337 -0.000
  0.923  0.689 -0.000
 -0.218  1.414 -0.000
 -1.455  0.728 -0.000
 -2.800  1.141 -0.000
A1AAa2a(A1)aaa1A=AAAa21
  3.436 -0.388  0.376
  2.825 -1.568 -0.389
  1.366 -1.720  0.049
  0.682 -0.377  0.013
  1.404  0.802 -0.016
  2.762  0.806 -0.023
  0.740  2.032 -0.041
 -0.621  2.091 -0.041
 -1.366  0.907 -0.015
 -2.830  0.936 -0.014
 -3.494 -0.249  0.007
 -2.770 -1.458  0.040
 -1.428 -1.477  0.039
 -0.707 -0.335  0.012
A1AAa2a(AA1)aaa1aaaaa21
  2.878  0.321 -1.290
  2.505  1.744 -0.839
  1.565  1.592  0.717
  0.515  0.207  0.421
  1.059 -1.063  0.396
  2.441 -1.223  0.597
  3.316 -0.500 -0.111
  0.247 -2.177  0.173
 -1.092 -2.036 -0.030
 -1.678 -0.758 -0.020
 -3.056 -0.588 -0.233
 -3.592  0.663 -0.217
 -2.793  1.783  0.008
 -1.454  1.656  0.218
 -0.866  0.382  0.209
A1AA[A+]2=A(A1)[AH+]AA2
  2.418  0.029  0.398
  1.940 -1.142 -0.470
  0.593 -1.633  0.044
 -0.409 -0.561  0.055
 -0.198  0.724  0.046
  1.408  1.477 -0.009
 -1.379  1.386 -0.270
 -2.511  0.557  0.113
 -1.859 -0.835  0.091
A1AAA2=A(A1)a1aaaa1=AA2
  2.552 -1.446 -0.092
  3.219 -0.166 -0.523
  2.580  1.017  0.207
  1.079  0.906  0.123
  0.483 -0.310  0.125
  1.238 -1.465  0.203
 -0.900 -0.414  0.054
 -1.640 -1.574  0.055
 -2.970 -1.543 -0.018
 -3.291  0.212 -0.107
 -1.600  0.762 -0.028
 -1.042  1.945 -0.033
  0.291  2.074  0.040
A1A[AH+]a2aaaaa2[AH+]A1
  2.074 -0.001  1.052
  2.084  1.132  0.061
  0.933  1.540 -0.581
 -0.221  0.742 -0.283
 -1.404  1.373  0.065
 -2.531  0.620  0.339
 -2.480 -0.760  0.269
 -1.305 -1.397 -0.084
 -0.172 -0.649 -0.370
  1.027 -1.263 -0.790
  2.000 -1.339  0.322
a1aaa2AAA3=AAA[A+]3a2a1
 -2.444 -1.743  0.027
 -3.208 -0.587  0.019
 -2.600  0.652  0.015
 -1.208  0.730  0.018
 -0.511  2.029  0.014
  0.830  2.029  0.019
  1.579  0.853  0.027
  2.969  0.863  0.032
  3.363 -0.872  0.042
  1.750 -1.490  0.039
  0.980 -0.359 -0.314
 -0.439 -0.436  0.027
 -1.064 -1.675  0.031
A1AA[A@H]2AAA=A[A@H]2A1
 -2.215  0.564 -0.479
 -2.096 -0.962 -0.512
 -0.618 -1.349 -0.562
  0.099 -0.830  0.687
  1.576 -1.135  0.544
  2.356 -0.269 -0.135
  1.799  0.859 -0.749
  0.682  1.339 -0.355
 -0.057  0.689  0.782
 -1.525  1.090  0.780
a1aaa2a(a1)AAAa1aaaaa21
  3.534  0.471  0.065
  2.839  1.556  0.579
  1.459  1.575  0.574
  0.751  0.499  0.048
  1.461 -0.616 -0.457
  2.855 -0.613 -0.451
  0.707 -1.769 -0.979
 -0.094 -2.589 -0.002
 -0.808 -1.721  0.932
 -1.465 -0.589  0.449
 -2.850 -0.555  0.403
 -3.500  0.557 -0.095
 -2.774  1.645 -0.552
 -1.395  1.630 -0.510
 -0.724  0.516 -0.007
A1A[A@H]2AAa3aaaaa3A2A1
  2.986 -1.107 -0.253
  3.111  0.311  0.067
  1.696  0.715  0.505
  1.160  1.868 -0.349
 -0.304  2.114  0.015
 -1.111  0.845 -0.000
 -2.476  0.925 -0.088
 -3.251 -0.240 -0.089
 -2.632 -1.493 -0.003
 -1.270 -1.570  0.079
 -0.506 -0.409  0.079
  0.883 -0.472  0.150
  1.708 -1.486 -0.108
a1aaa2aa3AAA=a3[aH]a2a1
  3.310 -0.598 -0.004
  3.254  0.790 -0.006
  2.054  1.439 -0.002
  0.858  0.703  0.006
 -0.325  1.348  0.009
 -1.455  0.693 -0.002
 -2.751  1.078 -0.004
 -3.548 -0.009 -0.003
 -2.769 -1.172 -0.001
 -1.447 -0.779  0.000
 -0.251 -1.445  0.002
  0.916 -0.703  0.001
  2.152 -1.344  0.003
A1AA[A@@H]2AAAA[AH+]2A1
  2.455 -0.653  0.287
  2.438  0.720 -0.237
  1.226  1.429  0.196
 -0.010  0.680 -0.309
 -1.270  1.394  0.188
 -2.424  0.651 -0.209
 -2.441 -0.691  0.286
 -1.197 -1.428 -0.216
  0.006 -0.696  0.232
  1.221 -1.403 -0.222
A1AAa2a(A1)aaa1AAA=Aa21
  3.500  0.256 -0.228
  2.888  1.397  0.205
  1.505  1.569 -0.049
  0.712  0.296 -0.031
  1.319 -0.955  0.057
  2.807 -1.016  0.144
  0.564 -2.124  0.066
 -0.814 -2.060 -0.012
 -1.437 -0.827 -0.096
 -2.828 -0.717 -0.170
 -3.464  0.474  0.406
 -2.687  1.707  0.026
 -1.382  1.649 -0.207
 -0.679  0.354 -0.108
A1A[A@@H]2Aa3aaaaa3A2A1
 -3.261  0.579  0.203
 -2.768 -0.889  0.150
 -1.407 -0.714 -0.545
 -0.391 -1.624 -0.000
  0.790 -0.859  0.048
  2.119 -1.234  0.171
  3.116 -0.278  0.135
  2.794  1.057 -0.024
  1.471  1.444 -0.128
  0.463  0.495 -0.074
 -0.937  0.615 -0.096
 -1.991  1.403  0.164
A1AA2AAa3aaaaa3A2=[A+]1
 -3.152  1.141  0.000
 -3.112 -0.398 -0.001
 -1.670 -0.703 -0.001
 -1.027 -1.884 -0.002
  0.311 -1.988  0.004
  1.116 -0.855 -0.001
  2.499 -0.953 -0.001
  3.268  0.195 -0.001
  2.670  1.445  0.000
  1.295  1.560  0.001
  0.512  0.410  0.000
 -0.971  0.489  0.000
 -1.738  1.544  0.001
a1aaa2AAA3(AAAA3)AAa2a1
  3.861  0.773 -0.127
  3.907 -0.610 -0.108
  2.730 -1.292  0.022
  1.467 -0.637  0.137
  0.447 -1.766  0.250
 -0.936 -1.574 -0.859
 -1.829 -0.104 -0.387
 -3.255 -0.156 -0.999
 -4.167  0.443  0.097
 -3.554 -0.132  1.398
 -2.035 -0.095  1.146
 -1.033  1.410 -0.889
  0.335  1.711  0.214
  1.424  0.647  0.122
  2.642  1.380 -0.014
a1aaa2aa3AA[AH+]a3aa2a1
  3.289  0.759 -0.002
  3.333 -0.632 -0.048
  2.184 -1.366 -0.054
  0.945 -0.714 -0.006
 -0.272 -1.437 -0.016
 -1.446 -0.732  0.027
 -2.882 -1.202  0.035
 -3.709  0.093  0.091
 -2.727  1.114 -0.246
 -1.435  0.664  0.072
 -0.283  1.326  0.075
  0.896  0.700  0.035
  2.101  1.423  0.039
A1AAAAAAa2aaaaa2AAAAAA1
 -4.165  0.025  0.127
 -3.734  1.176 -0.602
 -2.969  2.115  0.334
 -1.889  2.722 -0.379
 -0.717  2.932  0.411
  0.470  2.221 -0.241
  1.127  1.401  0.729
  2.211  0.697  0.306
  3.354  1.363 -0.106
  4.454  0.646 -0.537
  4.418 -0.736 -0.558
  3.281 -1.407 -0.148
  2.174 -0.694  0.285
  1.055 -1.352  0.688
  0.439 -2.224 -0.262
 -0.743 -2.940  0.394
 -1.934 -2.674 -0.350
 -2.971 -2.056  0.415
 -3.855 -1.216 -0.509
A1=AAA2=A(A1)Aa1aaaaa21
  3.443  0.078  0.162
  2.919 -1.167  0.136
  1.623 -1.431 -0.118
  0.746 -0.401 -0.075
  1.154  0.904 -0.063
  2.607  1.306 -0.100
 -0.017  1.772 -0.013
 -1.202  0.886  0.006
 -2.554  1.166  0.051
 -3.427  0.072  0.056
 -2.965 -1.222  0.018
 -1.600 -1.520 -0.027
 -0.721 -0.447 -0.033
A1AAa2aa3aa[aH+]a3aa2A1
 -3.287 -0.660  0.340
 -3.265  0.686 -0.397
 -2.090  1.398  0.005
 -0.923  0.696  0.015
  0.274  1.384  0.036
  1.482  0.682  0.052
  2.786  1.065  0.073
  3.551  0.013  0.088
  2.778 -1.054 -0.280
  1.468 -0.722  0.048
  0.259 -1.404  0.027
 -0.932 -0.700  0.009
 -2.107 -1.387 -0.019
a1aaa2aa3aa[aH+]a3aa2a1
  3.319  0.729 -0.005
  3.335 -0.664 -0.049
  2.177 -1.378 -0.053
  0.943 -0.705 -0.011
 -0.270 -1.417 -0.014
 -1.468 -0.721  0.027
 -2.886 -1.139  0.043
 -3.630  0.024  0.086
 -2.802  1.053 -0.244
 -1.484  0.690  0.073
 -0.299  1.397  0.077
  0.925  0.713  0.035
  2.145  1.416  0.037
a1aaa2a(a1)[aH]a1aaaa21
  3.130 -0.156  0.000
  2.721  1.166  0.000
  1.376  1.479 -0.001
  0.429  0.465  0.000
  0.842 -0.869  0.001
  2.197 -1.173  0.001
 -0.302 -1.659  0.001
 -1.403 -0.814 -0.005
 -2.770 -0.787  0.001
 -3.171  0.562  0.001
 -2.088  1.314  0.000
 -0.965  0.475  0.000
A1=AA2=Aa3aaaaa3AA2=AA1
 -3.584 -0.736  0.000
 -2.425 -1.440  0.000
 -1.154 -0.718  0.000
 -0.006 -1.369  0.000
  1.153 -0.698  0.000
  2.372 -1.405  0.001
  3.552 -0.724  0.000
  3.568  0.667 -0.001
  2.391  1.383 -0.001
  1.172  0.715 -0.001
  0.017  1.417  0.004
 -1.159  0.754 -0.001
 -2.343  1.428 -0.001
 -3.559  0.730 -0.001
a1aaa2a(AAAa3aaaaa23)a1
  3.472 -0.536 -0.079
  2.779 -1.634 -0.557
  1.399 -1.653 -0.516
  0.711 -0.564  0.007
  1.414  0.532  0.507
  0.656  1.686  1.104
  0.057  2.575  0.018
 -0.591  1.730 -1.076
 -1.408  0.619 -0.485
 -2.784  0.672 -0.446
 -3.459 -0.437  0.075
 -2.774 -1.486  0.506
 -1.490 -1.530  0.479
 -0.770 -0.522  0.013
  2.792  0.544  0.454
A1=Aa2a(AA1)aaa1aaaaa21
  2.742 -1.534  0.007
  1.423 -1.550 -0.003
  0.748 -0.401 -0.007
  1.441  0.829 -0.011
  2.779  0.830 -0.001
  3.437 -0.311  0.014
  0.719  2.044 -0.004
 -0.630  2.063  0.003
 -1.382  0.866  0.001
 -2.784  0.894  0.008
 -3.484 -0.277  0.007
 -2.827 -1.502 -0.000
 -1.463 -1.563 -0.006
 -0.718 -0.382 -0.006
A1AAa2a(AA1)aa1AAA=Aa21
 -3.649  0.597  0.190
 -2.473  1.394  0.751
 -1.350  1.456 -0.286
 -0.450  0.311 -0.109
 -0.837 -0.990  0.036
 -2.265 -1.478  0.071
 -3.148 -0.516 -0.727
  0.267 -1.774  0.152
  1.396 -0.931  0.086
  2.847 -1.171  0.149
  3.744  0.005  0.041
  3.169  1.279 -0.113
  1.824  1.448 -0.166
  0.927  0.376 -0.072
A1=Aa2[a+]a3aaaaa3a2AA1
 -3.313  0.216 -0.060
 -2.423  1.181  0.092
 -1.109  0.854  0.071
 -0.062  1.637  0.006
  1.070  0.883 -0.014
  2.428  1.205 -0.081
  3.372  0.202 -0.086
  2.983 -1.128 -0.027
  1.647 -1.464  0.045
  0.680 -0.469  0.048
 -0.693 -0.462  0.108
 -1.644 -1.575  0.207
 -2.932 -1.076 -0.306
A1AAA2=A(A1)a1aaaaa1AA2
 -2.822  1.469 -0.355
 -3.502  0.323  0.406
 -2.874 -0.995 -0.054
 -1.371 -0.877 -0.033
 -0.755  0.336 -0.006
 -1.444  1.497  0.018
  0.716  0.376  0.005
  1.403  1.592  0.026
  2.770  1.597  0.038
  3.480  0.404  0.028
  2.821 -0.806  0.006
  1.430 -0.833 -0.007
  0.742 -2.029 -0.030
 -0.600 -2.055 -0.043
a1aaa2AA[A@]3(AA3)Aa2a1
  2.881  1.023 -0.036
  3.088 -0.343 -0.152
  2.025 -1.221 -0.143
  0.723 -0.745 -0.015
 -0.302 -1.627 -0.029
 -1.545 -1.282  0.585
 -1.954  0.118  0.116
 -2.879  0.248 -1.086
 -3.306  0.526  0.251
 -0.856  1.147  0.295
  0.519  0.637  0.118
  1.602  1.518  0.099
A1A=A[A@H]2AAA[A@@H]2A1
  2.239  0.725  0.123
  2.083 -0.764  0.179
  0.957 -1.437 -0.043
 -0.276 -0.693 -0.414
 -1.613 -1.230  0.098
 -2.536  0.019  0.021
 -1.603  1.256  0.081
 -0.205  0.690  0.292
  0.955  1.434 -0.337
a1aaa2AAAa3a[a+]aa3a2a1
  2.654 -1.554 -0.346
  3.304 -0.348 -0.141
  2.585  0.780  0.177
  1.186  0.727  0.292
  0.484  1.957  0.663
 -0.663  2.411  0.158
 -1.374  1.690 -0.904
 -1.732  0.328 -0.381
 -2.984 -0.196 -0.239
 -2.842 -1.426  0.323
 -1.578 -1.665  0.516
 -0.855 -0.600  0.069
  0.536 -0.486  0.057
  1.280 -1.623 -0.247
A1A[A@@H]2AA[A@H](A1)A2
 -1.665  0.023 -0.378
 -1.036  1.191 -0.150
  0.375  1.185  0.411
  1.318  0.777 -0.748
  1.294 -0.785 -0.755
  0.342 -1.208  0.391
 -1.070 -1.165 -0.164
  0.441 -0.021  1.390
A1AA[A@@H]2AAAA[A@H]2A1
 -2.493  0.722  0.277
 -2.490 -0.695 -0.301
 -1.249 -1.442  0.191
  0.010 -0.703 -0.269
  1.246 -1.454  0.233
  2.509 -0.735 -0.251
  2.444  0.669  0.177
  1.255  1.458 -0.172
  0.008  0.718  0.301
 -1.238  1.462 -0.186
A1A[A@H]2AA[A@@H](A1)A2
 -1.418  0.490  0.626
 -0.575  1.544 -0.102
  0.794  0.925 -0.435
  1.356  0.307  0.868
  0.766 -1.122  0.883
 -0.068 -1.193 -0.417
 -1.399 -0.739 -0.129
  0.543 -0.215 -1.291
A1=AAa2a(=A1)aa1AAAAa21
 -3.498  0.022  0.002
 -3.038 -1.279  0.035
 -1.541 -1.500  0.044
 -0.679 -0.289  0.015
 -1.336  0.906 -0.016
 -2.644  1.034 -0.022
 -0.053  2.069 -0.044
  1.302  0.927 -0.014
  2.767  1.222 -0.020
  3.519 -0.056  0.382
  2.955 -1.230 -0.423
  1.535 -1.550  0.047
  0.706 -0.270  0.016
A1A=a2[aH]a3=AAAa3aa2A1
  3.419  0.117 -0.000
  2.402  1.228  0.001
  1.161  0.736 -0.000
 -0.079  1.392 -0.000
 -1.236  0.654 -0.000
 -2.495  1.064 -0.000
 -3.334  0.021 -0.001
 -2.491 -1.190  0.004
 -1.176 -0.709 -0.001
  0.048 -1.386 -0.001
  1.169 -0.735 -0.001
  2.609 -1.190 -0.000
A1AAAA2Aa3aaaaa3A=A2AA1
 -3.432 -0.807 -0.707
 -3.063  0.391 -1.455
 -1.891  1.305 -1.403
 -1.505  1.818 -0.006
 -0.700  0.777  0.667
  0.534  1.255  1.031
  1.686  0.513  0.472
  2.894  1.048  0.424
  3.892  0.432 -0.191
  3.714 -0.813 -0.810
  2.491 -1.429 -0.748
  1.461 -0.775 -0.070
  0.131 -1.380  0.121
 -0.840 -0.568  0.649
 -2.078 -1.062  1.288
 -3.295 -0.708  0.745
A1=AA2=A3AAAA3=AAA2=AA1
  2.624  1.496  0.001
  1.269  1.574  0.039
  0.498  0.397  0.030
 -0.910  0.458  0.068
 -1.857  1.634  0.120
 -3.230  1.065 -0.296
 -3.107 -0.421  0.104
 -1.625 -0.723  0.058
 -0.949 -1.935  0.012
  0.386 -1.990 -0.024
  1.131 -0.866 -0.017
  2.511 -0.935 -0.056
  3.264  0.242 -0.043
A1AAA2=A(A1)A=A1AAAA1A2
  3.426  1.009  0.289
  3.486 -0.334 -0.453
  2.401 -1.256  0.098
  1.049 -0.602  0.052
  0.892  0.733  0.010
  2.073  1.623 -0.005
 -0.357  1.281 -0.023
 -1.461  0.601 -0.013
 -3.164  1.130 -0.044
 -3.939 -0.533 -0.011
 -2.702 -1.406  0.023
 -1.514 -0.782  0.021
 -0.191 -1.468  0.053
A1AA=A[A@@H]2A[A@H]2AA1
  0.780  1.446  0.582
  1.464  0.750 -0.624
  1.996 -0.617 -0.171
  1.071 -1.478  0.328
 -0.310 -1.051  0.418
 -1.572 -1.688 -0.095
 -1.178 -0.299 -0.567
 -1.703  0.984  0.144
 -0.547  1.952 -0.014
a1aaa2aaa3aa[aH+]a3a2a1
 -2.623 -1.477 -0.038
 -3.250 -0.235  0.009
 -2.521  0.916  0.036
 -1.118  0.853  0.015
 -0.342  2.028  0.042
  1.017  1.952  0.021
  1.665  0.703 -0.026
  3.084  0.298 -0.058
  3.085 -1.084 -0.101
  1.820 -1.489  0.250
  0.930 -0.480 -0.059
 -0.482 -0.411 -0.033
 -1.264 -1.575 -0.059
A1AA[A@H]2AAAA[A@@H]2A1
  2.453 -0.789 -0.271
  2.504  0.639  0.274
  1.277  1.419 -0.207
  0.010  0.722  0.289
 -1.227  1.491 -0.183
 -2.481  0.735  0.267
 -2.436 -0.694 -0.280
 -1.240 -1.340  0.164
 -0.041 -0.701 -0.273
  1.179 -1.482  0.218
a1aaa2[aH]aa3AAA=a3a2a1
  2.688 -1.473 -0.006
  3.282 -0.206 -0.005
  2.492  0.941 -0.002
  1.106  0.829  0.000
  0.313  1.966  0.003
 -1.028  1.923  0.000
 -1.714  0.731 -0.001
 -3.079  0.359 -0.004
 -3.120 -0.990 -0.003
 -1.822 -1.509  0.001
 -0.953 -0.538  0.002
  0.519 -0.448  0.005
  1.315 -1.591  0.009
A1AA2AAa3aaaaa3[A@H]2A1
 -2.896 -1.184  0.543
 -3.121  0.222 -0.063
 -1.748  0.737 -0.193
 -1.120  1.899 -0.031
  0.218  1.976  0.082
  1.045  0.851  0.043
  2.406  0.966  0.296
  3.211 -0.155  0.252
  2.672 -1.393 -0.048
  1.317 -1.513 -0.306
  0.515 -0.392 -0.280
 -0.968 -0.476 -0.539
 -1.533 -1.535  0.238
A1[AH2+]AA2=A(AA=AA2)A1
  2.485 -0.748 -0.219
  2.381  0.550  0.484
  1.343  1.380 -0.147
  0.012  0.671 -0.151
 -0.068 -0.659 -0.088
 -1.259 -1.304 -0.093
 -2.383 -0.648  0.245
 -2.437  0.707  0.198
 -1.242  1.508 -0.236
  1.169 -1.461  0.010
A1=AAA[A@@H]2A[A@H]2AA1
 -1.769 -0.456  0.590
 -1.546  0.780  0.431
 -0.801  1.435 -0.701
  0.579  1.887 -0.128
  1.063  0.568  0.530
  2.632 -0.200  0.104
  0.970 -0.614 -0.415
  0.180 -1.830 -0.091
 -1.305 -1.567 -0.323
A1AA=A2A(A1)AAa1aaaaa21
  3.479 -0.285 -0.038
  2.843 -1.498 -0.241
  1.429 -1.543 -0.228
  0.737 -0.395 -0.004
  1.416  0.795  0.212
  2.759  0.830  0.184
  0.648  2.017  0.483
 -0.563  2.063 -0.461
 -1.399  0.830 -0.214
 -2.771  0.883 -0.206
 -3.506 -0.274  0.022
 -2.856 -1.487  0.243
 -1.474 -1.546  0.238
 -0.738 -0.387  0.010
a1aaa2a(a1)AA1=A2A=AAA1
 -3.454  0.124  0.054
 -3.022 -1.184  0.017
 -1.663 -1.474 -0.030
 -0.736 -0.445 -0.037
 -1.181  0.890  0.009
 -2.533  1.167  0.056
  0.038  1.748 -0.010
  1.159  0.896 -0.061
  0.740 -0.407 -0.073
  1.626 -1.461 -0.115
  2.957 -1.197  0.131
  3.458  0.063  0.152
  2.616  1.284 -0.099
A1AAA2=A(A1)Aa1aaaaa1A2
  3.633  0.712  0.446
  3.762 -0.626 -0.294
  2.511 -1.426  0.005
  1.227 -0.720 -0.009
  1.179  0.661 -0.056
  2.441  1.483 -0.113
 -0.001  1.309 -0.057
 -1.219  0.671 -0.024
 -2.403  1.406 -0.032
 -3.617  0.757 -0.001
 -3.680 -0.630  0.035
 -2.522 -1.377  0.050
 -1.287 -0.732  0.018
 -0.024 -1.493  0.029
a1aaa2AA[a+]3aaaaa3a2a1
  2.803  1.535  0.171
  3.483  0.340  0.009
  2.788 -0.846 -0.151
  1.407 -0.834 -0.147
  0.650 -1.998 -0.298
 -0.664 -2.066  0.325
 -1.403 -0.814  0.142
 -2.692 -0.840  0.119
 -3.411  0.266 -0.018
 -2.828  1.449 -0.182
 -1.503  1.526 -0.164
 -0.765  0.342 -0.001
  0.714  0.377  0.014
  1.421  1.561  0.175
A1=A[A@H]2AA=A[A@@H]2A1
 -2.121  1.014  0.200
 -0.910  1.549  0.011
  0.108  0.675 -0.501
  1.835  0.771  0.089
  2.147 -1.002 -0.045
  0.926 -1.567 -0.009
 -0.112 -0.700  0.292
 -1.876 -0.740 -0.039
A1=A[A@H]2AAA[A@H]2A=A1
  1.640  1.010 -0.546
  0.447  1.432 -0.138
 -0.423  0.609  0.771
 -1.821  0.763  0.312
 -2.155 -0.232 -0.534
 -0.979 -1.182 -0.690
 -0.148 -0.896  0.583
  1.298 -1.192  0.383
  2.141 -0.311 -0.137
A1A[A@@H]2AA[AH+](A1)A2
 -1.454 -0.322 -0.663
 -1.350  0.979  0.139
  0.134  1.244  0.451
  0.924  1.007 -0.861
  1.246 -0.499 -0.859
  0.637 -1.022  0.366
 -0.751 -1.457  0.086
  0.613  0.067  1.343
A1AA2=A(A1)AAa1aaaaa1A2
 -3.646 -0.531  0.487
 -2.652 -1.430 -0.115
 -1.428 -0.561 -0.334
 -1.741  0.669  0.109
 -3.072  0.676  0.597
 -0.860  1.899  0.116
  0.354  1.685 -0.657
  1.293  0.724 -0.292
  2.551  1.113  0.151
  3.463  0.158  0.559
  3.132 -1.184  0.531
  1.886 -1.582  0.078
  0.976 -0.628 -0.345
 -0.261 -1.004 -0.884
A1AAA2(AA1)AAa1aaaaa1A2
 -3.377  1.078 -0.681
 -2.018  1.061 -1.384
 -1.385 -0.324 -1.235
 -1.197 -0.642  0.250
 -2.554 -0.623  0.954
 -3.188  0.762  0.804
 -0.569 -2.035  0.393
  0.781 -1.991 -0.300
  1.574 -0.770 -0.116
  2.922 -0.726 -0.506
  3.643  0.442 -0.334
  3.037  1.557  0.231
  1.704  1.518  0.623
  0.964  0.362  0.455
 -0.334  0.329  0.842
A1=AA[A@H]2AAA[A@@H]2A1
  2.160  0.636 -0.102
  2.154 -0.647  0.100
  0.900 -1.488  0.222
 -0.232 -0.678 -0.374
 -1.639 -1.130 -0.120
 -2.385 -0.001 -0.004
 -1.643  1.129  0.122
 -0.226  0.691  0.379
  0.914  1.488 -0.221
A1AA[A@H]2AA=AA[A@H]2A1
  2.322  0.547  0.415
  2.189 -0.973  0.410
  0.720 -1.378  0.541
 -0.067 -0.780 -0.614
 -1.517 -1.244 -0.606
 -2.399 -0.356  0.213
 -2.067  0.818  0.638
 -0.733  1.453  0.396
  0.046  0.731 -0.690
  1.505  1.182 -0.703
A1=Aa2[aH]a3aaaaa3a2AA1
 -3.407 -0.213  0.001
 -2.495 -1.205  0.001
 -1.118 -0.893 -0.005
  0.013 -1.666  0.001
  1.143 -0.868  0.000
  2.502 -1.163  0.000
  3.430 -0.144  0.001
  3.022  1.182  0.000
  1.680  1.495  0.000
  0.731  0.474  0.000
 -0.739  0.454  0.000
 -1.733  1.451  0.000
 -3.034  1.097  0.000
a1aaa2Aa3aaa[a+]a3Aa2a1
  3.553  0.790  0.248
  3.609 -0.607  0.266
  2.444 -1.353  0.074
  1.238 -0.715 -0.138
  0.003 -1.540 -0.357
 -1.246 -0.735 -0.139
 -2.450 -1.388  0.077
 -3.593 -0.627  0.274
 -3.500  0.751  0.247
 -2.341  1.345  0.041
 -1.225  0.652 -0.149
 -0.025  1.331 -0.338
  1.186  0.674 -0.144
  2.348  1.422  0.044
A1A[A@H]2Aa3aaaaa3AA2A1
 -3.449  0.026  0.446
 -2.901  1.084 -0.186
 -1.540  0.620 -0.664
 -0.433  1.422  0.019
  0.867  0.660  0.027
  2.034  1.405  0.166
  3.265  0.787  0.198
  3.348 -0.590  0.094
  2.194 -1.332 -0.050
  0.954 -0.708 -0.091
 -0.257 -1.582 -0.276
 -1.458 -0.761 -0.137
 -2.622 -1.029  0.455
A1=AAA2=Aa3aaaaa3AA2=A1
 -3.583 -0.742  0.000
 -3.664  0.639 -0.005
 -2.497  1.408  0.001
 -1.204  0.720  0.001
 -0.003  1.445  0.001
  1.218  0.719  0.001
  2.452  1.393  0.000
  3.628  0.666 -0.001
  3.593 -0.719 -0.002
  2.387 -1.396 -0.001
  1.187 -0.687  0.000
  0.010 -1.349  0.001
 -1.170 -0.693  0.001
 -2.358 -1.399  0.000
A1AAAA=Aa2aaa(AAAA1)aa2
  0.623  2.238  0.577
  1.854  2.588 -0.150
  2.778  1.380 -0.149
  2.176  0.185  0.045
  2.872 -1.027  0.057
  2.083 -2.113  0.065
  0.637 -1.846  0.004
 -0.282 -2.151  0.985
 -1.582 -1.676  0.896
 -1.937 -0.838 -0.148
 -3.103 -0.135 -0.146
 -2.909  1.289 -0.269
 -1.797  1.743  0.675
 -0.559  2.149 -0.084
 -1.060 -0.632 -1.207
  0.205 -1.161 -1.156
A1=AAa2a(=A1)aa1aaaaa21
  3.517  0.083 -0.000
  2.891  1.296 -0.000
  1.501  1.385  0.001
  0.706  0.275 -0.000
  1.331 -0.937 -0.000
  2.713 -1.077 -0.000
 -0.002 -2.113 -0.001
 -1.344 -0.949 -0.001
 -2.715 -1.070  0.005
 -3.499  0.070 -0.001
 -2.885  1.312 -0.001
 -1.516  1.431 -0.000
 -0.695  0.290 -0.000
A1A[A@@H]2A=AA[A@@H]2A1
 -2.109 -0.300  0.268
 -0.892 -1.242  0.436
  0.092 -0.735 -0.645
  1.508 -0.957 -0.174
  1.994  0.114  0.390
  0.982  1.235  0.394
 -0.092  0.809 -0.632
 -1.483  1.076 -0.036
A1AAAAAa2aaa[a+]a2AAAA1
 -2.944  0.643 -0.464
 -2.996 -0.570  0.466
 -3.080 -1.850 -0.368
 -1.740 -2.587 -0.308
 -0.606 -1.609 -0.623
  0.127 -1.245  0.670
  1.466 -0.642  0.330
  2.646 -1.308  0.672
  3.873 -0.698  0.339
  3.852  0.547 -0.311
  2.701  1.203 -0.644
  1.538  0.579 -0.306
  0.265  1.297 -0.674
 -0.499  1.667  0.598
 -1.626  2.641  0.250
 -2.973  1.926  0.368
A1A=A[A@H]2AA=A[A@H]2A1
 -1.781  0.479 -0.527
 -1.643 -0.862 -0.576
 -0.625 -1.471  0.037
  0.438 -0.756  0.810
  1.781 -0.885  0.038
  1.844  0.352 -0.828
  0.997  1.258 -0.415
  0.235  0.769  0.792
 -1.244  1.116  0.666
A1Aa2aaaa3[aH]aa(A1)a23
 -2.353 -1.100  0.465
 -1.262 -1.939 -0.203
  0.073 -1.257 -0.103
  1.316 -1.854 -0.045
  2.457 -1.032  0.051
  2.385  0.333  0.088
  1.142  0.964  0.033
  0.645  2.243  0.040
 -0.736  2.227 -0.033
 -1.176  0.986 -0.085
 -2.516  0.298 -0.150
  0.030  0.135 -0.058
a1aaa2aa3aaaaa3[a+]a2a1
 -3.565  0.726  0.006
 -3.589 -0.676  0.007
 -2.444 -1.403 -0.006
 -1.197 -0.745 -0.005
 -0.000 -1.465 -0.002
  1.197 -0.745 -0.001
  2.444 -1.403  0.003
  3.589 -0.676  0.004
  3.565  0.725  0.002
  2.381  1.424 -0.001
  1.160  0.721 -0.002
 -0.000  1.372 -0.005
 -1.160  0.721 -0.001
 -2.380  1.424  0.002
A1A[AH+]a2aa3AAAa3aa2A1
 -3.420 -0.699 -0.283
 -3.339  0.672  0.405
 -2.124  1.426 -0.069
 -0.907  0.682 -0.043
  0.286  1.385 -0.085
  1.494  0.705 -0.084
  2.779  1.159 -0.121
  3.592  0.054  0.314
  2.820 -1.106 -0.050
  1.518 -0.693 -0.041
  0.339 -1.406  0.002
 -0.884 -0.725  0.002
 -2.153 -1.460  0.052
A1AAa2aa3aaaaa3[a+]a2A1
  3.596  0.693  0.445
  3.713 -0.644 -0.298
  2.462 -1.442  0.008
  1.178 -0.732 -0.009
 -0.020 -1.463  0.026
 -1.235 -0.737  0.017
 -2.474 -1.389  0.048
 -3.623 -0.655  0.035
 -3.578  0.735  0.001
 -2.388  1.399 -0.030
 -1.184  0.677 -0.023
 -0.004  1.398 -0.059
  1.143  0.673 -0.055
  2.414  1.481 -0.112
A1=AAa2aa3[a+]aaaa3a2A1
 -2.905 -1.196  0.000
 -3.493  0.028  0.000
 -2.714  1.136  0.001
 -1.324  0.965  0.000
  0.056  2.077  0.000
  1.375  0.888 -0.001
  2.718  1.070 -0.001
  3.474 -0.071 -0.002
  2.924 -1.351  0.005
  1.547 -1.515 -0.001
  0.716 -0.356 -0.001
 -0.753 -0.307  0.000
 -1.620 -1.362 -0.001
A1A[A@@H]2AA=A[A@@H]2A1
 -1.570 -0.147 -0.842
 -1.389  0.969  0.056
 -0.136  0.771  0.728
  0.961  1.267 -0.123
  1.731  0.166 -0.498
  1.344 -0.912 -0.060
  0.131 -0.757  0.754
 -1.069 -1.359 -0.016
A1AAA2=[A+](A1)AA[AH+]2
  2.171  0.661  0.324
  2.148 -0.714 -0.355
  0.954 -1.507  0.182
 -0.286 -0.631  0.118
 -0.253  0.652 -0.027
  0.964  1.468 -0.157
 -1.617  1.202 -0.046
 -2.521 -0.035  0.113
 -1.558 -1.096 -0.150
a1aaa2AAa3aa[aH]a3Aa2a1
 -3.114  1.192  0.539
 -3.441 -0.152  0.559
 -2.528 -1.102  0.143
 -1.268 -0.706 -0.306
 -0.339 -1.678 -0.668
  0.866 -1.907  0.116
  1.750 -0.684  0.123
  3.066 -0.671  0.610
  3.547  0.536  0.475
  2.559  1.341 -0.103
  1.458  0.564 -0.314
  0.277  1.028 -0.884
 -0.966  0.645 -0.361
 -1.873  1.594  0.077
A1[AH2+]Aa2aaaaa2[AH+]1
 -2.368  0.683  0.092
 -2.449 -0.665 -0.217
 -1.272 -1.421  0.112
  0.023 -0.712  0.049
  1.232 -1.399  0.028
  2.416 -0.694 -0.025
  2.405  0.692 -0.057
  1.211  1.385 -0.036
  0.011  0.693  0.017
 -1.210  1.436  0.037
A1AA[A@H]2AA=A[A@@H]2A1
  2.286  0.421  0.181
  2.144 -1.057 -0.162
  0.776 -1.621  0.287
 -0.255 -0.741 -0.330
 -2.012 -1.031 -0.020
 -2.510  0.694 -0.037
 -1.393  1.380  0.098
 -0.145  0.678  0.310
  1.112  1.273 -0.331
A1=AAa2a(A1)aaa1AAAAa21
 -3.494 -0.305  0.011
 -2.766 -1.433  0.037
 -1.433 -1.461  0.039
 -0.714 -0.324  0.013
 -1.357  0.924 -0.016
 -2.831  0.952 -0.017
 -0.609  2.101 -0.042
  0.754  2.035 -0.041
  1.407  0.799 -0.014
  2.765  0.794 -0.023
  3.432 -0.404  0.375
  2.812 -1.580 -0.390
  1.352 -1.721  0.049
  0.678 -0.373  0.014
a1aaa2AAa3aaaaa3AAa2a1
  2.925 -0.761 -1.411
  2.989  0.623 -1.388
  2.269  1.338 -0.453
  1.473  0.673  0.474
  0.755  1.410  1.407
 -0.576  1.467  1.409
 -1.407  0.727  0.449
 -2.144  1.431 -0.511
 -2.925  0.749 -1.417
 -2.987 -0.634 -1.384
 -2.267 -1.342 -0.444
 -1.472 -0.669  0.479
 -0.755 -1.398  1.418
  0.573 -1.456  1.418
  1.407 -0.723  0.455
  2.143 -1.436 -0.499
A1AAa2a(A1)aa1A=AAAa21
 -3.531 -0.096 -0.387
 -2.965 -1.266  0.423
 -1.544 -1.583 -0.045
 -0.718 -0.300 -0.014
 -1.320  0.908  0.015
 -2.792  1.188  0.020
  0.007  2.083  0.044
  1.369  0.946  0.017
  2.693  1.075  0.025
  3.470  0.026 -0.005
  2.955 -1.230 -0.035
  1.626 -1.442 -0.040
  0.744 -0.311 -0.014
A1AAa2aa3aa[aH]a3aa2A1
  3.252 -0.605 -0.396
  3.275  0.705 -0.088
  2.131  1.376  0.158
  0.905  0.696  0.109
 -0.283  1.392  0.031
 -1.493  0.691 -0.018
 -2.788  1.079 -0.096
 -3.564  0.024 -0.116
 -2.804 -1.112 -0.052
 -1.482 -0.716  0.012
 -0.276 -1.401  0.092
  0.906 -0.700  0.140
  2.227 -1.424  0.230
A1AA2A=AAa3aaaa(A1)a23
 -1.890  2.064  0.438
 -2.330  0.791 -0.286
 -1.339 -0.280 -0.114
 -1.808 -1.542 -0.019
 -0.985 -2.640  0.076
  0.473 -2.436  0.082
  0.950 -1.044  0.022
  2.321 -0.761  0.035
  2.767  0.528 -0.006
  1.854  1.585 -0.053
  0.479  1.321 -0.056
 -0.498  2.417 -0.055
  0.005 -0.008 -0.058
A1AAa2aa3aaaa3[a+]a2A1
 -3.340 -0.918  0.394
 -3.439  0.386 -0.407
 -2.322  1.320  0.053
 -0.992  0.612  0.021
  0.157  1.397  0.046
  1.430  0.772  0.022
  2.752  1.378  0.040
  3.835  0.589  0.017
  3.150 -1.056 -0.032
  1.424 -0.638 -0.021
  0.317 -1.418 -0.045
 -0.885 -0.762 -0.024
 -2.089 -1.667 -0.060
A1AAa2aa3A=AAAa3aa2AA1
 -3.897  0.005 -0.499
 -3.057  1.265 -0.637
 -2.152  1.392  0.462
 -0.974  0.713  0.347
  0.215  1.400  0.201
  1.412  0.689  0.094
  2.691  1.418 -0.065
  3.851  0.656 -0.007
  3.788 -0.671 -0.644
  2.690 -1.493  0.029
  1.411 -0.706  0.130
  0.213 -1.383  0.273
 -0.975 -0.677  0.380
 -2.156 -1.344  0.523
 -3.060 -1.261 -0.581
A1AAa2a(AA1)aa1aaaaa21
  3.439  0.663  0.386
  2.283  1.624  0.511
  1.316  1.491 -0.671
  0.439  0.330 -0.398
  0.871 -0.953 -0.322
  2.316 -1.389 -0.523
  3.128 -0.794  0.635
 -0.177 -1.782 -0.060
 -1.370 -0.922  0.042
 -2.719 -1.165  0.292
 -3.608 -0.114  0.322
 -3.166  1.184  0.104
 -1.835  1.439 -0.144
 -0.921  0.391 -0.179
A1A=A[A@H]2AAA[A@H]2A1
 -2.015  0.960 -0.246
 -2.149 -0.530 -0.106
 -1.166 -1.295  0.246
  0.216 -0.831  0.557
  1.196 -1.185 -0.582
  2.358 -0.185 -0.408
  1.791  1.018  0.366
  0.304  0.705  0.642
 -0.535  1.342 -0.470
a1aaa2aa3[a+]aaaa3a2a1
  2.915 -1.171  0.001
  3.473  0.025 -0.003
  2.710  1.118  0.002
  1.331  0.958  0.001
 -0.048  2.070 -0.000
 -1.369  0.883 -0.000
 -2.714  1.068 -0.000
 -3.469 -0.065 -0.000
 -2.929 -1.336 -0.000
 -1.553 -1.510 -0.000
 -0.718 -0.361 -0.000
  0.755 -0.319  0.001
  1.619 -1.360  0.001
A1[AH2+]AA2=A(AAAA2)A1
  2.419  0.648  0.387
  2.394 -0.617 -0.374
  1.273 -1.450  0.092
 -0.011 -0.666  0.037
 -0.032  0.676 -0.031
 -1.238  1.332 -0.068
 -2.396  0.650 -0.045
 -2.403 -0.695  0.017
 -1.241 -1.375  0.059
  1.232  1.494 -0.076
a1aaa2aaa3[a+]aaa3a2a1
  2.670  1.477  0.000
  3.267  0.224  0.000
  2.500 -0.917  0.000
  1.102 -0.822  0.000
  0.283 -2.034 -0.002
 -1.062 -1.984  0.003
 -1.754 -0.704 -0.001
 -2.989 -0.264 -0.001
 -2.977  0.950  0.000
 -1.881  1.475  0.000
 -0.962  0.548  0.000
  0.499  0.455  0.000
  1.298  1.597  0.000
A1AAa2a[a+]a3aaaa3a2A1
  2.741  1.353  0.398
  3.288  0.167 -0.404
  2.567 -1.099  0.054
  1.073 -0.898  0.024
  0.262 -2.046  0.040
 -1.098 -2.006  0.036
 -1.644 -0.769  0.010
 -3.337 -0.231 -0.001
 -3.049  1.529 -0.037
 -1.692  1.615 -0.039
 -0.917  0.443 -0.015
  0.505  0.330 -0.013
  1.300  1.606 -0.055
a1aaa2aa3aaaa3[aH]a2a1
 -3.318  0.803 -0.129
 -3.422 -0.574 -0.203
 -2.285 -1.355 -0.102
 -1.050 -0.763  0.061
  0.396 -1.775  0.176
  1.661 -0.718  0.032
  2.988 -0.947 -0.170
  3.570  0.239 -0.213
  2.691  1.167 -0.050
  1.501  0.642  0.106
  0.290  1.266  0.311
 -0.935  0.619  0.138
 -2.087  1.399  0.041
A1=AAA[A@H]2A[A@H]2AA1
 -1.563  0.671  0.715
 -1.573 -0.668  0.721
 -1.202 -1.515 -0.511
  0.285 -1.311 -0.695
  1.098 -0.753  0.442
  2.715 -0.015  0.066
  1.113  0.749  0.455
  0.312  1.344 -0.670
 -1.183  1.501 -0.526
a1aaa2a(a1)AAAA12AAAA1
  2.886  1.315  0.053
  1.770  2.123 -0.052
  0.517  1.552 -0.123
  0.365  0.171 -0.091
  1.477 -0.635  0.005
  2.739 -0.056  0.082
  1.393 -2.133  0.019
 -0.009 -2.643  0.266
 -1.057 -1.860 -0.494
 -1.030 -0.382 -0.163
 -1.833  0.404 -1.217
 -2.992  1.092 -0.468
 -2.492  1.194  0.994
 -1.735 -0.143  1.190
A1AAa2aa3[a+]aaaa3a2A1
  3.089  1.014  0.379
  3.339 -0.196 -0.341
  2.515 -1.302  0.052
  1.074 -0.846  0.029
 -0.031 -1.604  0.046
 -1.143 -0.842  0.016
 -2.462 -1.219  0.022
 -3.371 -0.214 -0.014
 -3.046  1.147 -0.056
 -1.688  1.521 -0.061
 -0.727  0.500 -0.024
  0.728  0.455 -0.013
  1.725  1.584 -0.039
a1aaa2Aa3aaaaa3A=Aa2a1
 -3.495 -0.048  0.922
 -3.162 -1.338  0.510
 -1.997 -1.553 -0.222
 -1.159 -0.481 -0.547
  0.001 -0.734 -1.271
  1.161 -0.481 -0.548
  2.005 -1.550 -0.229
  3.169 -1.333  0.503
  3.495 -0.043  0.923
  2.657  1.023  0.603
  1.491  0.806 -0.137
  0.643  1.953 -0.478
 -0.649  1.954 -0.482
 -1.496  0.805 -0.144
 -2.663  1.021  0.596
a1aaa2Aa3aaaaa3AAAa2a1
  3.685 -0.023  0.748
  3.530 -1.109 -0.094
  2.321 -1.321 -0.737
  1.282 -0.447 -0.530
  0.089 -0.463 -1.270
 -1.116 -0.542 -0.558
 -1.562 -1.753 -0.049
 -2.731 -1.793  0.692
 -3.454 -0.636  0.925
 -3.016  0.573  0.409
 -1.856  0.610 -0.335
 -1.387  1.770 -0.886
 -0.145  2.278 -0.358
  0.320  1.392  0.674
  1.411  0.625  0.377
  2.632  0.842  0.985
A1Aa2aaa3a[a+]aaa3a2A1
  3.221  1.034 -0.000
  3.022 -0.294 -0.000
  1.671 -0.630 -0.000
  1.086 -1.834 -0.000
 -0.224 -1.997 -0.000
 -1.077 -0.879 -0.000
 -2.480 -0.988 -0.000
 -3.336  0.078 -0.001
 -2.766  1.327 -0.000
 -1.383  1.572  0.001
 -0.490  0.414  0.001
  0.896  0.517 -0.000
  1.854  1.684 -0.000
A1=[A+]Aa2aaaaa2[AH+]1
 -2.351 -0.698 -0.143
 -2.500  0.624 -0.151
 -1.281  1.451  0.165
  0.021  0.704  0.072
  1.216  1.394  0.001
  2.412  0.703 -0.073
  2.418 -0.680 -0.075
  1.227 -1.377 -0.007
  0.027 -0.685  0.065
 -1.192 -1.435  0.147
a1a[aH]a2aaa3aaaa3a2a1
 -2.777  1.353 -0.000
 -3.288  0.090  0.001
 -2.458 -0.962  0.001
 -1.099 -0.805 -0.005
 -0.308 -1.956  0.001
  1.042 -1.875  0.001
  1.688 -0.632  0.000
  3.004 -0.372 -0.001
  3.191  0.921 -0.000
  1.954  1.569  0.001
  0.958  0.595  0.001
 -0.509  0.496  0.001
 -1.395  1.572 -0.001
A1AAAAAAa2aaaaa2AAAAA1
 -3.955  0.747 -0.163
 -3.862 -0.644  0.469
 -2.932 -1.524 -0.369
 -2.299 -2.592  0.525
 -1.026 -3.124 -0.135
  0.183 -2.328  0.360
  0.840 -1.619 -0.825
  1.980 -0.760 -0.347
  3.236 -1.318 -0.238
  4.318 -0.545  0.171
  4.142  0.799  0.464
  2.883  1.368  0.371
  1.783  0.582 -0.009
  0.439  1.187 -0.078
  0.305  2.513 -0.182
 -0.958  3.174  0.034
 -2.123  2.392 -0.557
 -2.947  1.684  0.515
A1=AA[A@H]2AAA[A@H]2A1
 -1.753 -0.905  0.519
 -2.139  0.293  0.228
 -1.272  1.288 -0.477
  0.168  0.874 -0.547
  0.964  1.082  0.749
  2.179  0.253  0.548
  1.873 -0.796 -0.446
  0.371 -0.633 -0.808
 -0.395 -1.452  0.235
A1=A[A+]2AAA[A@H]2A=A1
  2.134 -0.568  0.183
  1.097 -1.384 -0.121
 -0.240 -0.802 -0.536
 -1.451 -1.266  0.213
 -2.178  0.003  0.737
 -1.710  1.080 -0.277
 -0.294  0.627 -0.669
  0.754  1.449  0.038
  1.884  0.857  0.429
A1AAAAAA2(AAAAA1)AAAA2
 -3.203  0.213 -0.501
 -3.380 -1.052  0.341
 -2.778 -2.249 -0.396
 -1.357 -2.506  0.109
 -0.468 -1.303 -0.215
  0.930 -1.536  0.359
  1.749 -0.246  0.300
  0.963  0.934  0.873
  0.349  1.752 -0.266
 -0.714  2.697  0.298
 -2.055  2.431 -0.387
 -2.840  1.387  0.409
  2.186  0.035 -1.078
  3.531  0.059 -1.060
  4.030 -0.199  0.154
  3.054 -0.422  1.055
A1A[A@H]2A=AA[A@@H]2A1
 -2.221  0.034 -0.074
 -1.307 -1.202 -0.067
  0.010 -0.685  0.329
  1.356 -1.163 -0.014
  2.095 -0.087 -0.099
  1.310  1.103  0.129
  0.039  0.736 -0.364
 -1.283  1.261  0.158
a1aaa2AAA3(AAAA3)Aa2a1
  3.112  1.320 -0.053
  3.506  0.087 -0.535
  2.627 -0.987 -0.501
  1.344 -0.808  0.023
  0.378 -1.922  0.087
 -0.937 -1.639  0.195
 -1.407 -0.258  0.251
 -1.567  0.298 -1.173
 -3.057  0.667 -1.336
 -3.554  0.888  0.114
 -2.801 -0.211  0.906
 -0.439  0.620  1.048
  0.956  0.447  0.504
  1.839  1.500  0.467
A1AAa2aaaaa2a2aaaaa2A1
  0.626  2.680  0.420
 -0.643  2.680 -0.430
 -0.714  1.428 -1.302
 -1.468  0.338 -0.566
 -2.839  0.370 -0.474
 -3.514 -0.664  0.164
 -2.800 -1.730  0.702
 -1.416 -1.754  0.627
 -0.734 -0.706 -0.005
  0.740 -0.694 -0.025
  1.437 -1.732 -0.657
  2.823 -1.705 -0.704
  3.522 -0.651 -0.127
  2.832  0.372  0.512
  1.458  0.340  0.570
  0.691  1.428  1.293
A1AA[A@H]2AAA[A@@H]2A1
 -2.188  0.737 -0.203
 -2.190 -0.738  0.183
 -0.917 -1.453 -0.260
  0.253 -0.704  0.333
  1.648 -1.139  0.018
  2.398 -0.003 -0.008
  1.654  1.136 -0.019
  0.252  0.709 -0.325
 -0.914  1.456  0.284
a1aaa2[aH]a3=AAAa3a2a1
 -2.783 -1.074  0.004
 -3.132  0.265 -0.001
 -2.154  1.240 -0.001
 -0.815  0.876  0.000
  0.367  1.607  0.000
  1.419  0.733  0.000
  2.748  0.734  0.001
  3.263 -0.487  0.000
  2.083 -1.439 -0.001
  0.924 -0.533  0.000
 -0.463 -0.475 -0.001
 -1.454 -1.447 -0.002
a1aaa2[aH+]a3AAAa3a2a1
 -2.806 -1.120 -0.016
 -3.176  0.218  0.089
 -2.222  1.209  0.136
 -0.872  0.878  0.077
  0.276  1.593 -0.253
  1.380  0.791  0.015
  2.895  0.856 -0.018
  3.365 -0.579  0.303
  2.156 -1.419 -0.163
  0.971 -0.483 -0.066
 -0.495 -0.472 -0.029
 -1.471 -1.470 -0.070
A1AAa2a(A1)aa1AA=AAa21
  3.531 -0.099  0.387
  2.963 -1.268 -0.424
  1.543 -1.584  0.045
  0.715 -0.303  0.014
  1.322  0.908 -0.014
  2.794  1.185 -0.018
 -0.003  2.089 -0.044
 -1.357  0.960 -0.018
 -2.708  1.120 -0.023
 -3.465 -0.016  0.005
 -2.962 -1.214  0.034
 -1.635 -1.483  0.041
 -0.736 -0.301  0.013
A1AA[A@@H]2AAA[AH+]2A1
 -2.173  0.745  0.277
 -2.215 -0.715 -0.175
 -0.932 -1.437  0.213
  0.245 -0.668 -0.372
  1.620 -1.235 -0.003
  2.521  0.017  0.142
  1.572  1.222 -0.093
  0.267  0.630  0.249
 -0.904  1.437 -0.242
a1aaa2a(a1)aaa1aaaaa21
  3.501 -0.310  0.000
  2.830 -1.527 -0.000
  1.465 -1.572 -0.001
  0.734 -0.382 -0.000
  1.413  0.858  0.000
  2.815  0.869  0.001
  0.675  2.064  0.000
 -0.674  2.064  0.001
 -1.411  0.857 -0.000
 -2.814  0.870 -0.001
 -3.505 -0.307 -0.001
 -2.837 -1.527  0.004
 -1.461 -1.573 -0.002
 -0.732 -0.382 -0.001
A1AA2=A(A1)a1aaaaa1AA2
 -3.222  1.163  0.000
 -3.050 -0.336  0.000
 -1.660 -0.640 -0.000
 -0.897  0.484  0.001
 -1.786  1.709 -0.000
  0.518  0.391 -0.001
  1.325  1.536 -0.000
  2.707  1.398  0.000
  3.292  0.132  0.000
  2.506 -1.009  0.000
  1.121 -0.890 -0.000
  0.238 -2.065 -0.000
 -1.090 -1.878 -0.000
A1A[A@@H]2A=AA[A@H]2A1
  2.220  0.038 -0.069
  1.310 -1.200 -0.062
 -0.009 -0.687  0.332
 -1.353 -1.163 -0.021
 -2.093 -0.087 -0.099
 -1.309  1.102  0.140
 -0.044  0.730 -0.368
  1.278  1.265  0.149
A1AAa2aa3aa[a+]aa3a2A1
  2.910 -1.288 -0.004
  3.507 -0.084  0.001
  2.756  1.039  0.000
  1.355  0.924  0.000
  0.027  2.101 -0.000
 -1.340  0.974  0.000
 -2.715  1.108 -0.000
 -3.485 -0.026 -0.001
 -2.971 -1.295 -0.000
 -1.620 -1.404  0.001
 -0.735 -0.302  0.001
  0.732 -0.311  0.001
  1.577 -1.430  0.001
A1=AAa2a(A1)aa1aaaaa21
  3.402  0.078  0.001
  2.954 -1.196 -0.000
  1.566 -1.449 -0.001
  0.691 -0.417 -0.001
  1.159  0.866 -0.000
  2.511  1.112  0.001
  0.081  1.746 -0.000
 -1.136  0.912 -0.000
 -2.499  1.199 -0.000
 -3.414  0.168 -0.001
 -2.981 -1.149  0.004
 -1.635 -1.446 -0.001
 -0.698 -0.419 -0.001
A1AAa2aaa3aa[a+]a3a2A1
 -2.681  1.417 -0.392
 -3.266  0.251  0.413
 -2.594 -1.039 -0.051
 -1.092 -0.895 -0.026
 -0.345 -2.074 -0.044
  1.033 -2.020 -0.036
  1.659 -0.800 -0.011
  3.347 -0.249  0.005
  3.009  1.506  0.038
  1.696  1.538  0.035
  0.943  0.415  0.016
 -0.474  0.324  0.007
 -1.233  1.625  0.048
A1AA[A@H]2AAAA[A@H]2A1
 -2.086  1.023 -0.466
 -2.256 -0.498 -0.473
 -1.581 -1.063  0.747
 -0.090 -0.735  0.742
  0.578 -1.347 -0.489
  2.080 -1.055 -0.451
  2.306  0.459 -0.467
  1.542  1.067  0.631
  0.101  0.779  0.726
 -0.596  1.366 -0.504
A1AA[A@@H]2A=AA=AA2=A1
 -2.404 -0.844 -0.152
 -2.206  0.625 -0.471
 -1.346  1.305  0.313
 -0.059  0.720  0.572
  1.050  1.467 -0.115
  2.196  0.853 -0.403
  2.412 -0.559 -0.094
  1.366 -1.356  0.227
  0.026 -0.736  0.220
 -1.031 -1.473 -0.099
a1aaa2a(a1)AAa1aaaaa21
  3.526 -0.243 -0.000
  2.880 -1.487  0.001
  1.484 -1.555 -0.004
  0.748 -0.381  0.001
  1.409  0.867  0.001
  2.804  0.916 -0.000
  0.595  2.091 -0.000
 -0.745  2.013 -0.001
 -1.414  0.838 -0.000
 -2.804  0.836 -0.000
 -3.496 -0.357 -0.000
 -2.816 -1.565  0.001
 -1.438 -1.584  0.001
 -0.729 -0.384  0.001
a1aaa2a(a1)AA1=AAAAA21
 -3.406  0.078 -0.054
 -2.923 -1.212  0.030
 -1.566 -1.487  0.084
 -0.691 -0.397  0.050
 -1.196  0.909 -0.038
 -2.546  1.171 -0.089
 -0.012  1.831 -0.052
  1.174  0.905  0.041
  2.485  1.217  0.075
  3.485  0.088  0.187
  2.923 -1.166 -0.484
  1.588 -1.552  0.162
  0.689 -0.387  0.087
A1=Aa2aaa3A=AAAa3a2AA1
 -3.465  0.326  0.178
 -2.864 -0.839 -0.063
 -1.385 -0.864 -0.065
 -0.689 -2.064  0.075
  0.689 -2.064  0.074
  1.385 -0.863 -0.067
  2.864 -0.838 -0.067
  3.465  0.327  0.178
  2.633  1.552  0.449
  1.409  1.538 -0.355
  0.695  0.349 -0.210
 -0.695  0.349 -0.210
 -1.409  1.538 -0.358
 -2.634  1.552  0.446
A1A=Aa2aaaa3AAA(A1)a23
 -2.541  0.080  0.819
 -2.551 -1.021 -0.134
 -1.471 -1.592 -0.558
 -0.102 -1.169 -0.234
  0.891 -2.127 -0.017
  2.187 -1.736  0.238
  2.517 -0.391  0.264
  1.544  0.567  0.063
  1.621  2.080  0.021
  0.204  2.500 -0.429
 -0.610  1.316 -0.113
 -1.907  1.304  0.222
  0.224  0.194 -0.141
A1AAa2aa3[AH+]AAa3a2A1
 -2.763  1.050 -0.054
 -3.088 -0.254 -0.024
 -2.147 -1.216  0.012
 -0.804 -0.873  0.033
  0.325 -1.577  0.073
  1.374 -0.761  0.076
  2.725 -0.766 -0.248
  3.308  0.524  0.088
  2.073  1.440  0.040
  0.930  0.517  0.037
 -0.458  0.472  0.008
 -1.473  1.444 -0.036
A1AAa2aa3[aH+]aaa3a2A1
 -2.739  1.055 -0.050
 -3.069 -0.248 -0.035
 -2.133 -1.214  0.012
 -0.788 -0.875  0.033
  0.337 -1.585  0.072
  1.384 -0.774  0.076
  2.727 -0.712 -0.245
  3.158  0.579  0.083
  2.054  1.344  0.043
  0.951  0.515  0.038
 -0.435  0.473  0.010
 -1.448  1.445 -0.032
A1AAa2a(A1)aaa1AAAAa21
 -3.454  0.364  0.388
 -2.752  1.479 -0.398
 -1.376  1.501 -0.016
 -0.697  0.323 -0.014
 -1.352 -0.895 -0.021
 -2.857 -0.978 -0.043
 -0.621 -2.072 -0.008
  0.759 -2.038  0.009
  1.424 -0.820  0.013
  2.785 -0.801  0.033
  3.417  0.428 -0.340
  2.705  1.575  0.391
  1.327  1.569  0.000
  0.697  0.361  0.000
A1AAa2aa3aaa[a+]a3a2A1
 -2.868 -1.332  0.438
 -3.465 -0.014  0.030
 -2.684  1.083 -0.119
 -1.320  0.905 -0.082
 -0.018  2.102  0.022
  1.344  0.978  0.028
  2.699  1.176  0.094
  3.472 -0.005  0.079
  2.827 -1.253  0.003
  1.492 -1.460 -0.064
  0.723 -0.300 -0.054
 -0.678 -0.306 -0.121
 -1.520 -1.573 -0.248
A1AAA2=A(A1)Aa1aaaa1A2
 -3.266 -0.760  0.505
 -3.347  0.642  0.100
 -2.231  1.343 -0.185
 -0.915  0.660 -0.128
 -0.874 -0.700 -0.161
 -2.157 -1.480 -0.258
  0.372 -1.365 -0.097
  1.510 -0.646 -0.018
  2.856 -1.029  0.052
  3.595  0.060  0.121
  2.742  1.176  0.098
  1.462  0.720  0.012
  0.248  1.378 -0.043
a1aaa2AAa3aa[aH]a3a2a1
  2.653 -1.486  0.001
  3.263 -0.241  0.001
  2.506  0.911  0.000
  1.117  0.833  0.000
  0.356  1.987 -0.000
 -0.988  1.954 -0.001
 -1.705  0.675 -0.000
 -3.006  0.346 -0.000
 -3.139 -0.934  0.000
 -1.866 -1.526  0.001
 -0.966 -0.509  0.001
  0.499 -0.429  0.001
  1.280 -1.587 -0.004
A1AAA2=Aa3aaaaa3AA2=A1
  3.422 -0.749  0.641
  3.613  0.577  0.068
  2.561  1.358 -0.272
  1.223  0.751 -0.187
  0.063  1.484 -0.180
 -1.192  0.730 -0.063
 -2.397  1.390  0.202
 -3.551  0.669  0.329
 -3.536 -0.712  0.199
 -2.358 -1.381 -0.067
 -1.174 -0.670 -0.208
 -0.020 -1.319 -0.495
  1.143 -0.724 -0.153
  2.198 -1.400  0.191
A1AA[A@H]2AA=A[A@H]2A1
  2.272  0.246  0.110
  1.745 -1.062  0.723
  0.768 -1.660 -0.285
 -0.292 -0.708 -0.723
 -1.882 -0.999  0.128
 -2.332  0.688  0.485
 -1.304  1.459  0.012
 -0.105  0.783 -0.593
  1.134  1.256  0.142
A1AA[A@H]2AAA[A@H]2AA1
 -2.402  0.001 -0.462
 -1.274 -1.421 -0.323
 -0.527 -1.315  1.001
  0.876 -0.767  0.771
  1.335 -1.124 -0.580
  1.571 -0.002 -1.272
  1.336  1.122 -0.581
  0.881  0.767  0.772
 -0.521  1.315  1.005
 -1.271  1.421 -0.327
A1AAA2=A(A1)[AH+]A=AA2
  2.382  0.707  0.479
  2.523 -0.670 -0.176
  1.210 -1.396 -0.081
 -0.003 -0.703 -0.045
 -0.034  0.668 -0.102
  1.248  1.462 -0.217
 -1.186  1.346 -0.058
 -2.384  0.733  0.039
 -2.483 -0.635  0.099
 -1.270 -1.513  0.060
A1=A[A@H]2AA=A[A@H]2A1
  1.828  1.068 -0.530
  0.771  1.569  0.025
 -0.192  0.754  0.726
 -1.760  0.685 -0.222
 -1.828 -1.068 -0.530
 -0.771 -1.569  0.025
  0.192 -0.754  0.726
  1.760 -0.685 -0.222
A1A[A@@H]2AAA[A@@H]2A1
  1.894 -0.101  0.628
  1.504  1.006 -0.370
  0.020  0.742 -0.697
 -0.806  1.138  0.409
 -1.892  0.319  0.459
 -1.529 -1.013 -0.168
 -0.082 -0.816 -0.681
  0.892 -1.278  0.417
A1AAa2a(A1)aa1AAA=Aa21
 -3.540 -0.074  0.311
 -2.953 -1.265 -0.452
 -1.552 -1.582  0.077
 -0.718 -0.306  0.056
 -1.310  0.908 -0.026
 -2.778  1.196 -0.095
  0.030  2.070 -0.026
  1.336  0.970  0.073
  2.699  1.135  0.111
  3.507 -0.004 -0.363
  2.908 -1.279  0.010
  1.632 -1.473  0.208
  0.733 -0.294  0.111
A1=A[A@@H]2A=AA=A2A=A1
  1.906  0.749  0.303
  0.791  1.427  0.091
 -0.344  0.704 -0.579
 -1.668  1.029 -0.059
 -2.190 -0.099  0.337
 -1.360 -1.141  0.207
 -0.185 -0.764 -0.208
  1.011 -1.349 -0.179
  2.039 -0.552  0.089
A1AAA2(AA1)[AH2+]AA=A2
 -2.593 -0.035 -0.134
 -1.934  1.202  0.117
 -0.563  1.175 -0.554
  0.267 -0.009 -0.094
 -0.503 -1.305  0.046
 -1.972 -1.192  0.408
  1.103  0.599  0.929
  2.313  0.025  0.847
  2.500 -0.221 -0.449
  1.378 -0.236 -1.118
[AH2+]1AAa2aa[a+]aa2A1
  2.383 -0.671 -0.376
  2.447  0.589  0.392
  1.292  1.479 -0.071
  0.003  0.704 -0.035
 -1.217  1.398 -0.076
 -2.417  0.667 -0.045
 -2.460 -0.694  0.021
 -1.252 -1.327  0.060
 -0.020 -0.667  0.036
  1.245 -1.480  0.092
A1AAA2=A(A1)a1aaaa1AA2
  2.501  1.653  0.416
  3.340  0.630 -0.313
  2.725 -0.749 -0.081
  1.222 -0.681 -0.172
  0.559  0.471 -0.002
  1.178  1.659  0.196
 -0.897  0.391 -0.011
 -2.160  1.605 -0.230
 -3.549  0.488 -0.049
 -2.931 -0.671  0.151
 -1.622 -0.774  0.174
 -0.825 -2.061  0.370
  0.462 -1.957 -0.444
[A+]1=A[A@H]2A[A@H]2A1
 -1.480  0.006 -0.218
 -0.807 -1.074  0.004
  0.617 -0.798  0.415
  1.567 -0.083 -0.598
  0.753  0.737  0.405
 -0.652  1.210 -0.009
A1=AA2Aa3aaaaa3A=A2AA1
  3.557  0.654  0.001
  2.448  1.336 -0.000
  1.200  0.702 -0.000
  0.068  1.443 -0.001
 -1.213  0.725 -0.000
 -2.434  1.396 -0.000
 -3.598  0.677 -0.000
 -3.575 -0.712 -0.000
 -2.393 -1.396 -0.000
 -1.184 -0.690 -0.000
  0.002 -1.322  0.001
  1.136 -0.667  0.001
  2.416 -1.421 -0.003
  3.572 -0.724  0.002
A1AAA2(AA1)AAa1aaaaa21
 -3.754  0.521 -0.013
 -3.157 -0.072  1.258
 -1.451  0.506  1.470
 -0.597 -0.126  0.003
 -1.451  0.433 -1.494
 -3.158 -0.134 -1.253
 -0.526 -1.632  0.040
  0.778 -1.961  0.047
  1.607 -0.839  0.020
  2.999 -0.737  0.017
  3.606  0.497 -0.014
  2.832  1.661 -0.041
  1.437  1.561 -0.033
  0.841  0.324 -0.008
A1Aa2aa3[a+]aaaa3aa2A1
  3.563 -0.045 -0.312
  2.752 -1.164  0.089
  1.465 -0.713  0.063
  0.269 -1.394  0.038
 -0.941 -0.684  0.013
 -2.113 -1.413 -0.008
 -3.258 -0.689 -0.038
 -3.306  0.725 -0.037
 -2.120  1.448 -0.011
 -0.910  0.734  0.014
  0.325  1.405  0.038
  1.488  0.693  0.062
  2.791  1.103  0.087
A1AAA2=AAa3aaaaa3A2AA1
 -3.623 -1.012 -0.190
 -3.283  0.139  0.761
 -2.569  1.223 -0.042
 -1.068  1.042 -0.022
 -0.327  2.216 -0.125
  1.139  2.160 -0.134
  1.752  0.823 -0.048
  3.137  0.658 -0.064
  3.668 -0.599  0.016
  2.838 -1.708  0.111
  1.466 -1.563  0.129
  0.906 -0.289  0.053
 -0.478 -0.148  0.085
 -1.229 -1.397  0.265
 -2.324 -1.551 -0.791
A1=AA[A@@H]2A=AA=AA2A1
 -2.287 -0.796 -0.364
 -2.492  0.522 -0.187
 -1.357  1.388  0.316
 -0.012  0.697  0.585
  1.048  1.437 -0.186
  2.196  0.808 -0.503
  2.422 -0.581 -0.058
  1.358 -1.326  0.299
  0.104 -0.728  0.242
 -0.976 -1.423 -0.143
a1aaa2AA3(AAA=A3)Aa2a1
  3.393 -0.772  0.075
  3.450  0.610  0.027
  2.290  1.350 -0.015
  1.044  0.704 -0.010
 -0.317  1.269 -0.050
 -1.288  0.124 -0.032
 -2.173  0.131 -1.294
 -3.513 -0.348 -0.680
 -3.386 -0.030  0.750
 -2.223  0.214  1.085
 -0.445 -1.147  0.032
  0.997 -0.690  0.032
  2.170 -1.418  0.081
A1AA[A@H]2AAAA[AH+]2A1
  2.468 -0.688 -0.289
  2.485  0.748  0.243
  1.208  1.456 -0.203
 -0.017  0.687  0.304
 -1.282  1.396 -0.189
 -2.470  0.645  0.237
 -2.438 -0.720 -0.309
 -1.187 -1.434  0.202
  0.012 -0.694 -0.234
  1.220 -1.400  0.237
A1A=Aa2a(AA1)aa1AAAa21
  2.879  0.528 -0.907
  2.321  1.537 -0.015
  1.141  1.435  0.507
  0.286  0.239  0.312
  0.799 -1.045  0.228
  2.102 -1.471  0.336
  3.119 -0.759 -0.174
 -0.635 -2.053 -0.057
 -1.867 -0.773 -0.034
 -3.345 -0.522 -0.165
 -3.458  0.995 -0.433
 -2.168  1.526  0.221
 -1.177  0.360  0.179
A1A=Aa2aa3A=AAAa3aa2A1
  3.517  0.746  0.399
  3.606 -0.703 -0.001
  2.494 -1.398 -0.238
  1.198 -0.699 -0.109
  0.002 -1.409  0.001
 -1.196 -0.702  0.119
 -2.490 -1.402  0.250
 -3.617 -0.697 -0.022
 -3.503  0.747 -0.442
 -2.381  1.358  0.206
 -1.194  0.703  0.117
 -0.002  1.396  0.015
  1.192  0.704 -0.097
  2.376  1.362 -0.200
A1AA[AH+]2AAA[A@@H]2A1
 -2.184 -0.648  0.198
 -2.158  0.749 -0.244
 -0.877  1.453  0.233
  0.271  0.625 -0.278
  1.598  1.199  0.007
  2.527 -0.041  0.049
  1.576 -1.261 -0.101
  0.229 -0.674  0.356
 -0.982 -1.398 -0.216
a1aaa2Aa3aa[aH]a3Aa2a1
  3.386 -0.690 -0.000
  3.386  0.692  0.000
  2.192  1.393  0.001
  0.984  0.703  0.000
 -0.300  1.438  0.000
 -1.576  0.688 -0.000
 -2.854  1.085 -0.001
 -3.643  0.029 -0.002
 -2.880 -1.101  0.004
 -1.567 -0.700 -0.001
 -0.300 -1.439 -0.001
  0.984 -0.703 -0.000
  2.192 -1.392 -0.000
A1A[A@H]2AAAA[A@@H]2A1
  2.467  0.253 -0.005
  1.468  1.440 -0.067
  0.166  0.767  0.406
 -1.021  1.338 -0.157
 -2.399  0.465  0.027
 -1.996 -1.096 -0.166
 -0.706 -1.576  0.285
  0.333 -0.622 -0.266
  1.691 -0.965 -0.055
A1=Aa2aaaa3aaaa(A1)a23
 -2.728 -0.699 -0.003
 -2.357  0.605  0.000
 -0.997  0.985  0.001
 -0.627  2.337  0.001
  0.703  2.699  0.000
  1.711  1.743 -0.001
  1.374  0.368 -0.001
  2.357 -0.629 -0.001
  1.994 -1.960 -0.000
  0.662 -2.339  0.001
 -0.339 -1.372  0.001
 -1.765 -1.732  0.002
  0.012 -0.006  0.000
A1AA2=A(A1)Aa1aaaaa1A2
  3.823  0.507 -0.001
  2.765  1.335 -0.000
  1.474  0.772 -0.000
  1.461 -0.632  0.004
  3.134 -1.055 -0.001
  0.322 -1.362 -0.001
 -0.930 -0.776 -0.000
 -2.075 -1.561 -0.000
 -3.324 -0.959 -0.000
 -3.437  0.433 -0.000
 -2.319  1.217 -0.000
 -1.052  0.625 -0.000
  0.163  1.454 -0.000
a1aaa2aaa3aa[a+]a3a2a1
 -2.642  1.437 -0.001
 -3.269  0.195 -0.001
 -2.544 -0.958  0.000
 -1.139 -0.896 -0.001
 -0.369 -2.077  0.000
  0.990 -2.003  0.001
  1.644 -0.786  0.000
  3.349 -0.285  0.000
  3.061  1.480 -0.001
  1.737  1.543 -0.001
  0.967  0.449 -0.001
 -0.508  0.366 -0.001
 -1.281  1.532  0.004
a1aaa2AAa3[aH]aaa3a2a1
 -2.665  1.450 -0.006
 -3.261  0.198 -0.005
 -2.491 -0.945 -0.002
 -1.104 -0.849  0.001
 -0.319 -1.988  0.003
  1.024 -1.921  0.000
  1.699 -0.682 -0.001
  3.027 -0.311 -0.004
  3.065  1.037 -0.003
  1.848  1.515  0.001
  0.969  0.505  0.002
 -0.501  0.420  0.005
 -1.292  1.567  0.008
a1aaa2aa3a[aH]aa3aa2a1
  3.265  0.751 -0.001
  3.303 -0.643 -0.001
  2.165 -1.386  0.000
  0.913 -0.738  0.000
 -0.280 -1.466  0.001
 -1.480 -0.756  0.001
 -2.833 -1.127  0.001
 -3.558 -0.000 -0.004
 -2.717  1.116  0.001
 -1.455  0.718  0.001
 -0.289  1.375  0.000
  0.871  0.727  0.000
  2.092  1.435  0.000
A1AA=A2Aa3aaaaa3AA2=A1
  3.605  0.725  0.000
  3.641 -0.619 -0.001
  2.499 -1.355 -0.001
  1.263 -0.717  0.000
  0.012 -1.485  0.000
 -1.253 -0.727  0.001
 -2.481 -1.396  0.000
 -3.646 -0.682  0.000
 -3.616  0.714  0.001
 -2.406  1.391 -0.004
 -1.212  0.677  0.001
 -0.003  1.353  0.001
  1.203  0.701  0.001
  2.392  1.414  0.001
A1AAa2aa3AAAa3[a+]a2A1
  3.342  0.694  0.445
  3.400 -0.619 -0.345
  2.220 -1.490  0.083
  0.935 -0.710  0.015
 -0.269 -1.423  0.013
 -1.468 -0.717 -0.044
 -2.902 -1.197 -0.061
 -3.745  0.041  0.314
 -2.846  1.209 -0.143
 -1.431  0.661 -0.093
 -0.271  1.381 -0.092
  0.895  0.661 -0.040
  2.145  1.504 -0.051
A1A[A@H]2AA=A[A@@H]2A1
 -2.158 -0.098 -0.154
 -1.348  1.081  0.149
 -0.071  0.729 -0.281
  1.224  1.221  0.110
  2.049  0.080 -0.145
  1.416 -1.005 -0.013
  0.084 -0.687  0.413
 -1.194 -1.323 -0.077
A1AA[A@@H]2AAA[A@H]2A1
 -2.192  0.736  0.190
 -2.188 -0.739 -0.197
 -0.910 -1.456  0.283
  0.251 -0.706 -0.332
  1.650 -1.137 -0.024
  2.397 -0.000 -0.002
  1.650  1.137  0.026
  0.252  0.706  0.327
 -0.913  1.459 -0.271
A1AAA2Aa3aaaaa3A=A2AA1
 -3.880 -0.048 -0.627
 -3.054  1.227 -0.646
 -2.227  1.366  0.630
 -0.927  0.712  0.433
  0.189  1.447  0.254
  1.455  0.721  0.057
  2.661  1.389 -0.146
  3.812  0.674 -0.320
  3.790 -0.726 -0.306
  2.598 -1.411 -0.105
  1.416 -0.691  0.079
  0.228 -1.315  0.277
 -0.878 -0.654  0.438
 -2.179 -1.404  0.630
 -3.011 -1.294 -0.644
A1A=Aa2a(A1)aa1aaaaa21
 -3.495 -0.077 -0.001
 -2.893  1.186 -0.000
 -1.624  1.345 -0.000
 -0.756  0.296 -0.001
 -1.312 -0.982 -0.001
 -2.701 -1.176  0.005
  0.079 -2.081 -0.001
  1.387 -0.880 -0.000
  2.700 -0.974 -0.000
  3.466  0.100  0.001
  2.900  1.365  0.001
  1.532  1.514 -0.000
  0.717  0.358 -0.000
a1aaa2Aa3a[aH]aa3Aa2a1
 -3.293  0.757  0.001
 -3.355 -0.629  0.001
 -2.196 -1.374 -0.000
 -0.961 -0.726 -0.001
  0.302 -1.495 -0.001
  1.543 -0.720 -0.000
  2.874 -1.034 -0.000
  3.537  0.072  0.002
  2.748  1.087 -0.000
  1.476  0.667 -0.001
  0.295  1.311 -0.001
 -0.894  0.676 -0.000
 -2.078  1.408  0.001
a1aaa2a(a1)aa1AAA=Aa21
 -3.408 -0.179  0.000
 -3.019  1.153 -0.001
 -1.682  1.485  0.000
 -0.720  0.477  0.000
 -1.111 -0.872  0.001
 -2.466 -1.185  0.000
  0.001 -1.636  0.001
  1.117 -0.877  0.001
  2.495 -1.191 -0.004
  3.386 -0.176  0.001
  2.963  1.112  0.000
  1.696  1.419  0.000
  0.750  0.465  0.000
a1aaa2A=AAa3aaaaa3a2a1
 -2.738  1.730 -0.420
 -3.505  0.623 -0.100
 -2.896 -0.556  0.269
 -1.498 -0.651  0.325
 -0.921 -1.942  0.731
  0.112 -2.494  0.208
  0.856 -1.886 -0.890
  1.503 -0.619 -0.409
  2.886 -0.528 -0.374
  3.445  0.585  0.075
  2.705  1.597  0.483
  1.390  1.553  0.460
  0.752  0.464  0.016
 -0.727  0.466 -0.002
 -1.363  1.656 -0.373
A1A[A@@H]2AA[A@H]1A=A2
 -0.020  1.609  0.166
 -1.126  0.805  0.858
 -0.904 -0.690  0.579
  0.504 -1.056  1.076
  1.472 -0.269  0.378
  0.914  0.643 -0.578
  0.066 -0.171 -1.546
 -0.904 -0.874 -0.935
a1aaa2[aH+]a3aaaa3a2a1
 -2.750  1.088  0.029
 -3.117 -0.245 -0.041
 -2.152 -1.231 -0.091
 -0.808 -0.884 -0.072
  0.356 -1.591  0.244
  1.434 -0.763 -0.071
  2.749 -0.714 -0.076
  3.148  0.573 -0.012
  2.039  1.355  0.034
  0.955  0.510 -0.004
 -0.438  0.460  0.002
 -1.416  1.442  0.056
a1aaa2aa3aaaa3[a+]a2a1
  3.282 -0.557 -0.002
  3.296  0.836 -0.000
  2.128  1.540  0.001
  0.910  0.851  0.001
 -0.333  1.526  0.003
 -1.432  0.709  0.003
 -3.186  0.966 -0.003
 -3.694 -0.745  0.003
 -2.510 -1.416  0.001
 -1.298 -0.709  0.001
 -0.160 -1.183 -0.000
  0.884 -0.568 -0.001
  2.114 -1.254 -0.002
A1A[AH+]2AA=A[A@@H]2A1
  2.087  0.219  0.305
  0.892  1.193  0.457
 -0.047  0.728 -0.592
 -1.428  1.044 -0.232
 -1.883 -0.186  0.519
 -1.057 -1.173  0.281
  0.033 -0.712 -0.658
  1.403 -1.112 -0.080
a1aaa2[AH+]AA[AH+]a2a1
  2.394 -0.692 -0.009
  2.395  0.691  0.015
  1.201  1.387  0.026
 -0.004  0.697  0.014
 -1.208  1.466  0.058
 -2.383  0.712 -0.220
 -2.382 -0.711  0.228
 -1.211 -1.466 -0.062
 -0.004 -0.697 -0.020
  1.200 -1.387 -0.027
a1aaa2[aH]a[a+]a2[a+]1
  2.068  0.681 -0.003
  2.119 -0.710 -0.001
  0.926 -1.435  0.004
 -0.281 -0.719  0.000
 -1.613 -1.078 -0.002
 -2.339  0.070 -0.006
 -1.543  1.102  0.006
 -0.252  0.682  0.003
  0.917  1.408 -0.002
a1[a+]aa2[a+]a[aH]a2a1
  2.082  0.710 -0.000
  2.163 -0.657 -0.001
  0.980 -1.327 -0.001
 -0.263 -0.693  0.001
 -1.546 -1.132  0.001
 -2.363 -0.103  0.002
 -1.639  1.064 -0.004
 -0.306  0.716  0.002
  0.890  1.420  0.001
A1AAA2(AA1)AAA[AH2+]A2
 -2.757  0.312  0.222
 -1.812  1.204  0.793
 -0.458  0.560  1.046
  0.001 -0.413 -0.025
 -1.143 -1.312 -0.494
 -2.330 -0.440 -0.908
  1.101 -1.314  0.570
  2.284 -0.441  0.994
  2.802  0.339 -0.217
  1.710  1.179 -0.752
  0.601  0.324 -1.224
A1AAA2(AA1)A=AA[AH2+]2
 -2.623  0.004  0.023
 -1.778  1.279  0.078
 -0.524  1.096 -0.780
  0.280 -0.091 -0.261
 -0.556 -1.365 -0.290
 -1.811 -1.173  0.567
  1.544 -0.266 -1.070
  2.535 -0.117 -0.225
  2.113  0.134  1.018
  0.820  0.499  0.944
A1[AH2+]Aa2aaa[a+]a2A1
  2.382  0.700  0.395
  2.399 -0.559 -0.379
  1.312 -1.437  0.086
 -0.001 -0.702  0.037
 -1.174 -1.444  0.061
 -2.397 -0.769  0.020
 -2.387  0.635 -0.044
 -1.243  1.376 -0.071
 -0.069  0.674 -0.031
  1.182  1.525 -0.071
A1=Aa2a(=AA1)aa1AAAa21
  2.621  1.275  0.001
  1.331  1.428 -0.000
  0.470  0.300 -0.000
  1.064 -0.931 -0.001
  2.359 -1.119 -0.000
  3.195 -0.073  0.001
 -0.318 -2.054 -0.001
 -1.605 -0.835 -0.001
 -3.038 -0.538  0.005
 -3.184  0.801 -0.001
 -1.980  1.395 -0.001
 -0.919  0.349 -0.001
a1aaa2Aa3aaaaa3=AAa2a1
  3.590 -0.080 -0.834
  3.306  1.226 -0.473
  2.133  1.520  0.198
  1.239  0.515  0.510
 -0.020  0.836  1.261
 -1.206  0.510  0.476
 -2.018  1.537  0.096
 -3.194  1.309 -0.534
 -3.585 -0.005 -0.820
 -2.756 -1.033 -0.481
 -1.522 -0.769  0.143
 -0.735 -1.797  0.428
  0.558 -1.881  0.428
  1.509 -0.798  0.140
  2.702 -1.090 -0.536
a1aaa2aa3=AAA[a+]3a2a1
  2.740  1.165  0.026
  3.250 -0.128  0.006
  2.372 -1.198 -0.002
  1.017 -0.965  0.010
 -0.411 -2.020  0.007
 -1.659 -0.744  0.032
 -2.946 -0.586  0.043
 -3.274  0.844  0.064
 -1.904  1.541  0.063
 -1.033  0.381 -0.313
  0.472  0.321  0.031
  1.378  1.393  0.038
a1aaa2[a+]aa3aaaa3a2a1
  2.614  1.453 -0.000
  3.222  0.203 -0.000
  2.473 -0.938 -0.000
  1.076 -0.852 -0.000
  0.306 -1.960 -0.001
 -0.978 -1.877 -0.001
 -1.620 -0.701  0.005
 -2.981 -0.359 -0.001
 -3.053  1.047 -0.001
 -1.837  1.527 -0.000
 -0.922  0.473 -0.000
  0.458  0.415 -0.000
  1.238  1.563 -0.000
a1aaa2[a+]a[aH]a2[a+]1
 -2.073  0.658 -0.000
 -2.102 -0.724 -0.001
 -0.907 -1.434 -0.000
  0.294 -0.703  0.001
  1.606 -1.051  0.002
  2.339  0.024 -0.004
  1.545  1.130  0.001
  0.236  0.699  0.001
 -0.936  1.402 -0.000
A1=A[A@@H]2AA[A@@H]2A1
 -1.708 -0.223 -0.292
 -1.268  0.929  0.134
  0.191  0.848  0.520
  1.142  0.803 -0.686
  1.784 -0.417 -0.063
  0.475 -0.673  0.648
 -0.616 -1.267 -0.261
A1A=A[A@@H]2A[A@@H]2A1
 -1.406 -0.724 -0.150
 -1.430  0.664 -0.145
 -0.419  1.418  0.100
  0.930  0.804  0.408
  1.637  0.035 -0.736
  0.994 -0.738  0.417
 -0.304 -1.456  0.104
A1AAA2=A(A1)Aa1aaaaa21
 -3.460 -0.151  0.000
 -2.967  1.253  0.000
 -1.636  1.470  0.000
 -0.749  0.396  0.000
 -1.208 -0.869  0.000
 -2.555 -1.150 -0.001
 -0.015 -1.802  0.000
  1.200 -0.910  0.000
  2.553 -1.168  0.000
  3.456 -0.118  0.001
  3.003  1.189 -0.001
  1.650  1.457  0.000
  0.732  0.403  0.000
A1AA2AA=Aa3aaaa(A1)a23
 -2.736 -0.271  0.496
 -2.030 -1.440 -0.195
 -0.581 -1.269 -0.098
  0.215 -2.360 -0.050
  1.668 -2.185  0.037
  2.179 -0.988  0.070
  1.395  0.106  0.027
  1.978  1.382  0.064
  1.190  2.495  0.024
 -0.191  2.377 -0.052
 -0.788  1.135 -0.091
 -2.290  1.035 -0.170
 -0.007 -0.016 -0.056
A1=Aa2a(AA1)aaa1aaaa21
  2.568 -1.574  0.055
  1.265 -1.650 -0.210
  0.464 -0.411 -0.120
  1.132  0.818 -0.112
  2.489  0.824 -0.187
  3.180 -0.254  0.445
  0.415  2.003 -0.036
 -0.961  1.977  0.044
 -1.641  0.758  0.038
 -3.058  0.376  0.102
 -3.086 -0.963  0.057
 -1.835 -1.449 -0.029
 -0.931 -0.450 -0.044
A1AA[A@@H]2AA[A@@H]2A1
 -1.742  0.867  0.001
 -1.680 -0.562  0.546
 -0.826 -1.409 -0.394
  0.560 -0.826 -0.564
  1.395 -0.781  0.724
  1.964  0.520  0.189
  0.689  0.688 -0.621
 -0.360  1.502  0.119
A1=AA2AAAa3aaaa(A1)a23
  2.739  0.688 -0.035
  1.740  1.636  0.042
  0.438  1.315  0.093
 -0.550  2.399  0.197
 -1.860  1.957 -0.461
 -2.272  0.716  0.128
 -1.361 -0.294  0.080
 -1.786 -1.608  0.051
 -0.867 -2.647 -0.013
  0.485 -2.376 -0.052
  0.928 -1.052 -0.021
  2.367 -0.735 -0.065
  0.005  0.003  0.053
a1aaa2AAa3a[aH]aa3a2a1
 -2.689  1.453 -0.143
 -3.266  0.199 -0.054
 -2.480 -0.929  0.088
 -1.103 -0.818  0.143
 -0.262 -2.043  0.368
  1.069 -1.995 -0.380
  1.725 -0.658 -0.153
  3.025 -0.316 -0.097
  3.089  1.031  0.103
  1.775  1.525  0.166
  0.958  0.525  0.035
 -0.524  0.449  0.028
 -1.313  1.580 -0.108
A1A[A@H]2AA[A@@H]1A=A2
 -0.717  1.081  0.979
  0.810  0.992  0.986
  1.279 -0.065 -0.023
  0.692 -1.423  0.409
 -0.777 -1.274  0.398
 -1.291  0.055 -0.010
 -0.664  0.348 -1.369
  0.665  0.284 -1.371
A1A[A@H]2AA[AH+](A1)A2
 -1.456  0.310 -0.663
 -1.340 -0.990  0.138
  0.144 -1.244  0.450
  0.933 -1.000 -0.862
  1.242  0.509 -0.859
  0.628  1.027  0.366
 -0.763  1.450  0.085
  0.613 -0.062  1.342
a1aaa2aaa3a[a+]aa3a2a1
 -2.644  1.431  0.001
 -3.246  0.179 -0.003
 -2.475 -0.966  0.001
 -1.084 -0.858  0.001
 -0.218 -2.046  0.001
  1.089 -1.884 -0.001
  1.655 -0.668 -0.000
  2.988 -0.260 -0.000
  2.998  1.087 -0.000
  1.774  1.534 -0.000
  0.906  0.485 -0.000
 -0.479  0.412 -0.000
 -1.270  1.551  0.001
A1AAA2(AA1)Aa1aaaaa1A2
 -3.688  0.506  0.350
 -3.179  0.164 -1.052
 -2.136 -0.953 -0.956
 -0.983 -0.500 -0.070
 -1.476 -0.129  1.323
 -2.521  0.985  1.216
  0.086 -1.608  0.021
  1.369 -0.799  0.041
  2.664 -1.129  0.374
  3.668 -0.176  0.310
  3.372  1.111 -0.090
  2.063  1.455 -0.432
  1.045  0.487 -0.369
 -0.278  0.592 -0.669
A1A2AA3AA1A[AH+](A2)A3
  1.025  0.228 -1.423
  0.504  1.346 -0.513
  1.025  1.118  0.910
  0.503 -0.229  1.422
  1.024 -1.347  0.514
  0.504 -1.118 -0.909
 -1.027 -1.085 -0.883
 -1.507  0.000 -0.000
 -1.027  1.307 -0.499
 -1.028 -0.221  1.381
A1AA2Aa3aaaaa3[A@H]2A1
 -3.345  0.224 -0.639
 -2.850 -1.016  0.158
 -1.381 -0.986  0.252
 -0.266 -1.686 -0.020
  0.898 -0.779 -0.079
  2.223 -0.975 -0.468
  3.111  0.080 -0.442
  2.694  1.332 -0.024
  1.386  1.530  0.382
  0.493  0.483  0.369
 -0.948  0.345  0.764
 -2.015  1.444 -0.255
a1aaa2AAa3a[a+]aa3a2a1
  2.458  1.732 -0.001
  3.248  0.591  0.000
  2.668 -0.661  0.001
  1.267 -0.783  0.001
  0.733 -2.019  0.002
 -0.722 -2.170 -0.005
 -1.596 -0.940  0.001
 -3.333 -0.853  0.001
 -3.471  1.232  0.000
 -1.766  1.543  0.000
 -1.038  0.331  0.000
  0.475  0.370  0.000
  1.076  1.627 -0.001
A1=AAa2aa3AAA=Aa3aa2A1
  3.635  0.578  0.222
  3.522 -0.726  0.206
  2.377 -1.353 -0.133
  1.202 -0.677 -0.095
  0.007 -1.388 -0.051
 -1.203 -0.706 -0.017
 -2.375 -1.378  0.020
 -3.551 -0.733  0.059
 -3.623  0.676  0.064
 -2.482  1.411  0.027
 -1.202  0.701 -0.016
  0.010  1.399 -0.056
  1.192  0.715 -0.096
  2.490  1.480 -0.140
A1A[A@@H]2AAAA[A@H]2A1
 -2.467 -0.248  0.006
 -1.470 -1.437  0.070
 -0.167 -0.766 -0.404
  1.026 -1.332  0.150
  2.398 -0.466 -0.025
  1.997  1.095  0.166
  0.708  1.576 -0.286
 -0.333  0.624  0.266
 -1.694  0.954  0.054
[AH2+]1AAA2(AA1)AAA=A2
  2.582  0.000  0.012
  1.808 -1.212 -0.333
  0.543 -1.254  0.528
 -0.287  0.000  0.266
  0.542  1.253  0.529
  1.808  1.213 -0.332
 -0.795  0.000 -1.098
 -2.139  0.000 -0.984
 -2.532  0.000  0.296
 -1.532  0.000  1.120
a1aaa2aa3AAAa3[a+]a2a1
  3.305  0.718 -0.000
  3.335 -0.673  0.001
  2.179 -1.395  0.000
  0.946 -0.729 -0.000
 -0.275 -1.447 -0.001
 -1.466 -0.708  0.000
 -2.878 -1.111  0.000
 -3.674 -0.028 -0.000
 -2.838  1.177  0.000
 -1.404  0.697  0.000
 -0.263  1.415  0.000
  0.912  0.685 -0.000
  2.123  1.395 -0.000
A1AAa2[a+]a3AAAAa3a2A1
  2.985  1.127  0.402
  3.379 -0.161 -0.333
  2.408 -1.216  0.012
  1.074 -0.850  0.011
  0.017 -1.631  0.049
 -1.082 -0.893  0.028
 -2.428 -1.227  0.048
 -3.319 -0.209  0.014
 -2.958  1.082 -0.038
 -1.661  1.477 -0.059
 -0.692  0.455 -0.025
  0.677  0.460 -0.034
  1.606  1.592 -0.080
A1AAa2aaaa3aaaa(A1)a23
  2.910  0.724 -0.060
  2.745 -0.646  0.762
  1.728 -1.732 -0.299
  0.275 -1.364 -0.171
 -0.600 -2.416 -0.102
 -1.968 -2.229  0.023
 -2.466 -0.964  0.138
 -1.585  0.135  0.148
 -2.086  1.400  0.493
 -1.274  2.489  0.462
  0.042  2.348  0.040
  0.557  1.134 -0.317
  1.912  1.165 -0.984
 -0.193 -0.045 -0.130
A1A[A@H]2Aa3aaaaa3A2A1
 -2.913  0.525 -0.704
 -2.876 -0.508  0.161
 -1.551 -0.587  0.782
 -0.661 -1.556 -0.027
  0.675 -0.842 -0.059
  1.945 -1.290 -0.355
  3.018 -0.418 -0.303
  2.814  0.905  0.047
  1.545  1.358  0.340
  0.460  0.483  0.280
 -0.896  0.725  0.534
 -1.562  1.205 -0.699
a1aaa2A=A3AAA[A+]3a2a1
  2.761  1.144 -0.023
  3.161 -0.192 -0.003
  2.223 -1.200  0.004
  0.858 -0.879 -0.017
 -0.321 -1.656 -0.010
 -1.389 -0.798 -0.029
 -2.854 -0.823 -0.040
 -3.327  0.612 -0.062
 -2.041  1.450 -0.064
 -0.956  0.395  0.311
  0.461  0.470 -0.032
  1.425  1.474 -0.038
A1=AA[A@@H]2A[A@@H]2A1
 -1.372  0.684  0.363
 -1.358 -0.653  0.375
 -0.345 -1.426 -0.426
  1.037 -0.775 -0.324
  1.334  0.022  0.818
  1.048  0.766 -0.373
 -0.346  1.382 -0.435
a1aaa2AAa3[a+]aaa3a2a1
  2.660 -1.400 -0.164
  3.234 -0.146 -0.058
  2.442  0.974  0.100
  1.065  0.852  0.151
  0.214  2.078  0.349
 -1.118  1.965 -0.395
 -1.699  0.594 -0.151
 -2.946  0.224 -0.099
 -3.000 -1.121  0.121
 -1.719 -1.580  0.201
 -0.906 -0.505  0.040
  0.489 -0.408  0.023
  1.285 -1.532 -0.123
A1AAA2(AA1)AA[AH2+]AA2
 -2.785  0.409 -0.264
 -2.330 -0.491  0.887
 -1.164 -1.365  0.420
 -0.003 -0.472 -0.020
 -0.457  0.428 -1.170
 -1.623  1.302 -0.704
  1.166 -1.344 -0.484
  2.346 -0.446 -0.866
  2.750  0.343  0.317
  1.650  1.242  0.728
  0.451  0.394  1.158
A1Aa2a[a+]a3aaaaa3a2A1
 -3.203  1.083  0.001
 -3.111 -0.453 -0.004
 -1.626 -0.738  0.001
 -0.917 -1.943  0.001
  0.438 -2.037  0.001
  1.122 -0.840  0.000
  2.526 -0.881 -0.001
  3.237  0.281 -0.001
  2.593  1.515 -0.001
  1.232  1.592  0.000
  0.472  0.416  0.000
 -0.950  0.462  0.001
 -1.812  1.545  0.001
A1AAa2aaa3[aH]aaa3a2A1
  2.731 -1.390 -0.393
  3.277 -0.208  0.414
  2.565  1.061 -0.049
  1.071  0.868 -0.030
  0.272  2.010 -0.051
 -1.100  1.921 -0.040
 -1.709  0.671 -0.009
 -3.028  0.263  0.007
 -3.108 -1.081  0.038
 -1.840 -1.621  0.044
 -0.907 -0.477  0.014
  0.488 -0.374  0.006
  1.291 -1.647  0.047
A1AAA2=A(A1)A[AH2+]AA2
 -2.457 -0.718 -0.366
 -2.484  0.640  0.350
 -1.294  1.449 -0.151
 -0.010  0.652 -0.066
  0.014 -0.641  0.063
 -1.241 -1.483  0.142
  1.312 -1.417  0.159
  2.443 -0.630 -0.327
  2.458  0.677  0.352
  1.260  1.474 -0.153
a1aaa2aaa3a[aH]aa3a2a1
 -2.668 -1.479 -0.001
 -3.264 -0.223  0.000
 -2.497  0.918  0.001
 -1.097  0.825  0.000
 -0.349  1.951  0.001
  0.953  1.966  0.000
  1.714  0.724 -0.001
  3.050  0.387 -0.001
  3.136 -0.955 -0.001
  1.851 -1.512  0.003
  0.966 -0.546 -0.001
 -0.501 -0.454 -0.001
 -1.297 -1.598  0.000
a1aaa2A=a3aaa[a+]3a2a1
 -2.790  1.018  0.034
 -3.142 -0.329  0.015
 -2.168 -1.308  0.005
 -0.819 -0.940  0.014
  0.340 -1.647  0.009
  1.347 -0.825  0.023
  3.116 -0.647  0.030
  3.191  1.061  0.053
  1.934  1.421  0.054
  0.929  0.382 -0.309
 -0.472  0.422  0.033
 -1.464  1.391  0.043
A1AAa2a(=A1)aa1aaaaa21
 -3.519 -0.048 -0.219
 -2.908 -1.289  0.437
 -1.494 -1.479 -0.078
 -0.686 -0.313 -0.053
 -1.339  0.914 -0.036
 -2.614  1.101 -0.080
 -0.017  2.093  0.052
  1.328  0.946  0.032
  2.689  1.132  0.065
  3.472 -0.019  0.026
  2.884 -1.267 -0.043
  1.516 -1.455 -0.074
  0.694 -0.312 -0.035
a1aaa2aa3[aH]aaa3aa2a1
  3.278  0.653  0.000
  3.235 -0.670  0.000
  2.113 -1.348 -0.001
  0.931 -0.711 -0.001
 -0.278 -1.411  0.003
 -1.469 -0.716 -0.001
 -2.796 -1.104 -0.001
 -3.551  0.030  0.000
 -2.786  1.081  0.000
 -1.480  0.697  0.000
 -0.286  1.404  0.000
  0.923  0.709  0.000
  2.171  1.383  0.000
a1aaa2A=Aa3aaaaa3Aa2a1
  3.363 -0.997  0.914
  3.549  0.372  0.943
  2.657  1.212  0.308
  1.552  0.684 -0.373
  0.698  1.538 -0.990
 -0.570  1.589 -1.002
 -1.542  0.702 -0.361
 -2.646  1.251  0.301
 -3.567  0.427  0.914
 -3.411 -0.947  0.883
 -2.327 -1.507  0.231
 -1.395 -0.691 -0.390
 -0.015 -1.401 -1.226
  1.372 -0.702 -0.392
  2.275 -1.533  0.246
a1aaa2a(a1)AAA12AAAA1
 -3.198  0.549  0.029
 -2.366  1.671  0.065
 -0.978  1.501  0.055
 -0.444  0.236  0.009
 -1.269 -0.886 -0.027
 -2.653 -0.714 -0.016
 -0.497 -2.050 -0.062
  0.823 -1.785 -0.063
  0.966 -0.286 -0.016
  1.730  0.235 -1.237
  2.959  0.992 -0.688
  3.187  0.381  0.717
  1.742  0.154  1.233
A1=A[A@@H]2AA[A@H]2A1
  1.858 -0.035 -0.099
  1.081 -1.097 -0.005
 -0.279 -0.685  0.377
 -1.622 -0.780 -0.254
 -1.677  0.684  0.235
 -0.347  0.707 -0.395
  0.986  1.205  0.141
A1A[A@H]2A=AA[A@H]2A1
 -1.900  0.158  0.620
 -0.904  1.289  0.329
  0.109  0.756 -0.702
  1.508  0.943 -0.142
  1.861 -0.155  0.440
  0.862 -1.155  0.377
 -0.044 -0.790 -0.681
 -1.493 -1.045 -0.243
A1AAA2(AAA[AH2+]2)AA1
 -2.564  0.174 -0.002
 -1.669  1.334 -0.093
 -0.422  1.084  0.760
  0.278 -0.183  0.273
  0.817  0.017 -1.123
  2.147  0.226 -1.036
  2.561  0.197  0.372
  1.462 -0.447  1.073
 -0.685 -1.366  0.307
 -1.923 -1.037 -0.530
A1AAa2aa3[a+]aaa3a2A1
 -2.731  1.117 -0.421
 -3.230 -0.092  0.377
 -2.405 -1.323 -0.025
 -0.958 -0.946 -0.017
  0.454 -2.019 -0.051
  1.701 -0.751 -0.017
  2.968 -0.480 -0.012
  3.130  0.867  0.027
  1.876  1.430  0.047
  0.958  0.400  0.018
 -0.429  0.282  0.018
 -1.333  1.512  0.053
a1aaa2A=Aa3aaaa3Aa2a1
  2.997 -1.253 -0.479
  3.280  0.064 -0.798
  2.394  1.061 -0.466
  1.191  0.759  0.201
  0.369  1.798  0.488
 -0.907  1.856  0.358
 -1.725  0.707 -0.005
 -2.848  0.647 -0.795
 -3.233 -0.633 -0.785
 -2.423 -1.321 -0.058
 -1.492 -0.577  0.416
 -0.345 -0.969  1.237
  0.921 -0.571  0.517
  1.820 -1.564  0.175
a1aaa2a(a1)AAa1aaaa21
  3.282  0.107  0.049
  2.729  1.382  0.159
  1.355  1.541  0.126
  0.539  0.425 -0.019
  1.094 -0.856 -0.150
  2.465 -1.004 -0.105
  0.204 -2.052 -0.345
 -1.121 -1.916  0.401
 -1.710 -0.596  0.150
 -3.022 -0.256  0.083
 -3.133  1.084 -0.115
 -1.757  1.612 -0.196
 -0.930  0.523 -0.035
A1AA[AH+]2AAA[A@H]2A1
 -2.185  0.654  0.170
 -2.155 -0.743 -0.271
 -0.886 -1.453  0.228
  0.282 -0.632 -0.251
  1.594 -1.191  0.105
  2.515  0.036 -0.132
  1.582  1.267  0.001
  0.223  0.666  0.372
 -0.972  1.400 -0.218
a1aaa2[a+]a3AAAa3a2a1
 -2.826 -0.952 -0.000
 -3.150  0.397  0.001
 -2.161  1.355  0.001
 -0.819  0.963 -0.000
  0.354  1.644 -0.000
  1.350  0.794 -0.000
  3.127  0.718 -0.000
  3.346 -1.100 -0.001
  1.885 -1.575  0.004
  0.901 -0.494 -0.001
 -0.500 -0.401 -0.001
 -1.506 -1.354 -0.002
a1aaa2a(a1)aaa1aaaa21
 -3.286  0.128 -0.001
 -2.714  1.393 -0.001
 -1.344  1.545 -0.001
 -0.526  0.417 -0.001
 -1.109 -0.871 -0.001
 -2.496 -1.002  0.004
 -0.221 -2.038 -0.001
  1.105 -1.869 -0.001
  1.699 -0.624  0.000
  3.024 -0.287  0.000
  3.149  1.070  0.001
  1.788  1.616  0.001
  0.937  0.520  0.000
A1AAa2aa3AAAAa3aa2AA1
 -3.907  0.021 -0.464
 -3.069  1.286 -0.554
 -2.147  1.361  0.535
 -0.971  0.689  0.368
  0.219  1.379  0.237
  1.413  0.688  0.066
  2.678  1.499 -0.061
  3.780  0.632 -0.491
  3.908 -0.676  0.173
  2.667 -1.500 -0.170
  1.413 -0.689  0.025
  0.215 -1.383  0.162
 -0.972 -0.698  0.332
 -2.150 -1.375  0.464
 -3.072 -1.240 -0.619
A1AA2=A(A1)[AH+]A=AA2
  2.629 -0.719 -0.226
  2.028  0.985  0.136
  0.286  0.685 -0.023
  0.117 -0.632 -0.051
  1.332 -1.502  0.102
 -1.193 -1.234  0.135
 -2.260 -0.319 -0.004
 -2.139  1.030  0.052
 -0.804  1.709 -0.122
A1AAA2=Aa3aaaa3AA2AA1
 -3.638 -0.275  0.640
 -2.722 -1.486  0.633
 -1.883 -1.534 -0.644
 -0.620 -0.733 -0.431
  0.527 -1.328 -0.272
  1.642 -0.628 -0.080
  3.345 -1.055  0.177
  4.025  0.585  0.339
  2.943  1.389  0.192
  1.640  0.775 -0.036
  0.365  1.401 -0.220
 -0.718  0.630 -0.406
 -2.045  1.234 -0.585
 -2.864  1.031  0.688
A1AAAa2aa3aaaa3aa2AA1
 -3.415  0.656  0.761
 -2.606 -0.494  1.390
 -2.534 -1.645  0.349
 -1.916 -1.106 -0.939
 -0.555 -0.542 -0.628
  0.524 -1.362 -0.413
  1.779 -0.774 -0.112
  3.049 -1.434  0.150
  4.148 -0.650  0.427
  3.507  1.009  0.331
  1.815  0.638 -0.061
  0.751  1.384 -0.279
 -0.411  0.840 -0.556
 -1.639  1.673 -0.817
 -2.502  1.808  0.396
[AH2+]1AAA2(AA1)AAAA2
 -2.564  0.165  0.052
 -1.663  1.332 -0.062
 -0.405  1.070  0.771
  0.291 -0.187  0.251
 -0.673 -1.372  0.287
 -1.922 -1.033 -0.530
  0.777  0.030 -1.114
  2.106  0.265 -1.086
  2.573  0.207  0.352
  1.479 -0.481  1.078
A1[AH2+]Aa2aa[aH]a2A1
  2.115 -0.657 -0.383
  2.094  0.615  0.373
  0.983  1.476 -0.103
 -0.289  0.667 -0.043
 -1.554  1.101 -0.064
 -2.367  0.070  0.016
 -1.617 -1.068  0.082
 -0.307 -0.680  0.043
  0.939 -1.528  0.081
A1AA2=A(A1)Aa1aaaa1A2
  3.415 -0.008 -0.000
  2.611  1.071 -0.000
  1.192  0.646 -0.000
  1.143 -0.714 -0.000
  2.568 -1.207 -0.000
 -0.104 -1.377 -0.000
 -1.245 -0.660 -0.000
 -2.593 -1.039 -0.000
 -3.332  0.050 -0.000
 -2.477  1.165 -0.000
 -1.194  0.707 -0.000
  0.021  1.364  0.001
A1[A+]=AAa2[aH]aaa2A1
 -1.850 -1.044 -0.544
 -2.409  0.003  0.376
 -1.771  1.159  0.417
 -0.651  1.427 -0.334
  0.492  0.649 -0.160
  1.779  1.124 -0.118
  2.585  0.060  0.139
  1.847 -1.011  0.223
  0.556 -0.685  0.015
 -0.576 -1.682 -0.016
A1AAA2=A(A1)AA=[A+]A2
 -2.494 -0.641 -0.287
 -2.417  0.684  0.482
 -1.248  1.490 -0.079
  0.008  0.655 -0.127
 -0.007 -0.655 -0.058
 -1.266 -1.470  0.081
  1.204 -1.357 -0.108
  2.378 -0.716  0.203
  2.524  0.614  0.162
  1.318  1.396 -0.268
a1aaa2Aa3aaaa3A=Aa2a1
  3.335  0.238  0.836
  2.967  1.522  0.485
  1.772  1.738 -0.183
  0.947  0.675 -0.494
 -0.290  0.928 -1.133
 -1.421  0.478 -0.476
 -2.787  1.361  0.075
 -3.685  0.038  0.862
 -2.898 -1.033  0.657
 -1.664 -0.836 -0.078
 -0.700 -1.908 -0.421
  0.577 -1.728 -0.487
  1.317 -0.634 -0.161
  2.526 -0.834  0.515
A1A[A@@H]2A=A[A@H]1A2
 -1.237  0.762  0.518
 -1.214 -0.775  0.510
  0.018 -1.140 -0.334
  1.209 -0.680  0.515
  1.213  0.676  0.521
  0.022  1.148 -0.323
 -0.012  0.009 -1.406
A1A=A2AAa3aaaa(A1)a23
  2.447  0.986 -0.002
  2.341 -0.380 -0.001
  1.148 -0.991 -0.000
  0.658 -2.418  0.001
 -0.884 -2.329  0.001
 -1.225 -0.861 -0.000
 -2.384 -0.134 -0.001
 -2.337  1.259 -0.000
 -1.156  1.958 -0.000
  0.040  1.242 -0.000
  1.385  1.825  0.003
 -0.038 -0.157 -0.000
a1aa2aaa3aa[aH]a3a2a1
  2.826 -1.087  0.000
  2.760  0.309  0.000
  1.420  0.651  0.000
  0.747  1.951  0.000
 -0.648  1.989  0.000
 -1.384  0.718  0.000
 -2.763  0.410  0.000
 -2.892 -0.888  0.000
 -1.624 -1.479  0.000
 -0.691 -0.487 -0.001
  0.688 -0.516  0.000
  1.559 -1.566  0.000
A1AAa2aa3aaaaa3aa2AA1
  3.898  0.000  0.463
  3.060  1.264  0.585
  2.140  1.370 -0.502
  0.959  0.698 -0.355
 -0.216  1.404 -0.209
 -1.433  0.708 -0.061
 -2.648  1.397  0.087
 -3.808  0.698  0.225
 -3.809 -0.697  0.222
 -2.649 -1.397  0.083
 -1.433 -0.709 -0.062
 -0.216 -1.405 -0.208
  0.959 -0.699 -0.353
  2.140 -1.371 -0.500
  3.060 -1.263  0.587
A1A[A@H]2AA=A[A@H]2A1
 -1.569 -0.145  0.844
 -1.389  0.969 -0.055
 -0.136  0.770 -0.728
  0.962  1.266  0.121
  1.732  0.166  0.497
  1.342 -0.913  0.064
  0.132 -0.758 -0.754
 -1.071 -1.356  0.013
A1=AA[A@H]2A=AA=AA2A1
 -2.432 -0.714  0.042
 -2.479  0.627  0.042
 -1.229  1.446  0.161
 -0.011  0.736 -0.372
  1.280  1.424 -0.066
  2.391  0.715  0.194
  2.374 -0.752  0.084
  1.212 -1.399 -0.069
  0.015 -0.689 -0.105
 -1.124 -1.391  0.085
A1A[A@@H]2AAA[A@H]2A1
 -2.119  0.003  0.010
 -1.360  1.139 -0.002
 -0.024  0.714  0.349
  1.222  1.393 -0.213
  2.433  0.009  0.038
  1.245 -1.412  0.084
 -0.034 -0.706 -0.296
 -1.362 -1.137  0.032
A1AA[A@@H]2A=AAA=A2A1
  2.403  0.636 -0.434
  2.397 -0.837 -0.023
  1.034 -1.460 -0.335
 -0.043 -0.759  0.498
 -1.389 -1.336  0.214
 -2.449 -0.606 -0.152
 -2.335  0.799 -0.307
 -1.023  1.437 -0.111
  0.030  0.721  0.248
  1.374  1.406  0.402
A1AAa2a(A1)aaa1AAAa21
 -3.251  0.286  0.447
 -2.617  1.423 -0.366
 -1.234  1.506 -0.022
 -0.507  0.358 -0.032
 -1.110 -0.887 -0.015
 -2.611 -1.033  0.007
 -0.329 -2.030 -0.025
  1.048 -1.931 -0.044
  1.657 -0.687 -0.063
  3.123 -0.313 -0.092
  3.170  1.169  0.337
  1.774  1.678 -0.081
  0.883  0.455 -0.057
a1[aH]a2aaa3aaaa3a2a1
 -2.846 -0.953 -0.000
 -2.722  0.402  0.003
 -1.380  0.693  0.001
 -0.669  1.828  0.002
  0.632  1.836  0.001
  1.372  0.692 -0.003
  2.719  0.441 -0.006
  2.875 -0.899  0.005
  1.664 -1.470  0.003
  0.742 -0.530 -0.000
 -0.721 -0.540 -0.003
 -1.665 -1.504 -0.003
A1AA2AA=a3aaaaa3=A2A1
 -3.087 -1.120  0.000
 -3.055  0.394  0.000
 -1.620  0.721  0.000
 -0.972  1.897 -0.000
  0.349  1.978  0.000
  1.101  0.865  0.001
  2.499  0.930  0.001
  3.234 -0.236  0.000
  2.598 -1.486  0.000
  1.236 -1.575  0.001
  0.463 -0.403 -0.004
 -0.947 -0.453  0.000
 -1.801 -1.518  0.001
A1=AAa2aa3aaaaa3aa2A1
  3.552  0.745  0.001
  3.681 -0.628  0.001
  2.464 -1.456  0.000
  1.167 -0.751 -0.001
 -0.023 -1.466 -0.001
 -1.222 -0.740 -0.002
 -2.476 -1.377 -0.001
 -3.610 -0.628  0.005
 -3.559  0.773 -0.000
 -2.359  1.449 -0.000
 -1.157  0.723 -0.001
  0.027  1.339 -0.001
  1.162  0.664 -0.000
  2.358  1.352  0.000
[AH2+]1AAA2(AAAA2)AA1
  2.596 -0.000  0.015
  1.816  1.213  0.346
  0.565  1.253 -0.536
 -0.269 -0.000 -0.286
 -1.512 -0.000 -1.189
 -2.633 -0.000 -0.235
 -2.140 -0.000  1.012
 -0.801 -0.000  1.065
  0.565 -1.253 -0.536
  1.817 -1.212  0.347
A1=AAA2=AA=A[A@@H]2A1
 -1.947 -0.812 -0.280
 -2.135  0.482 -0.078
 -1.065  1.346  0.225
  0.163  0.768  0.166
  1.317  1.139 -0.282
  2.162  0.175 -0.287
  1.755 -0.906  0.161
  0.369 -0.684  0.604
 -0.616 -1.511 -0.228
A1AAa2[a+]a3AAAa3a2A1
 -2.773 -1.040  0.000
 -3.090  0.267 -0.001
 -2.142  1.223 -0.001
 -0.801  0.872  0.000
  0.333  1.574  0.000
  1.377  0.747  0.001
  2.755  0.811  0.002
  3.302 -0.550 -0.004
  2.061 -1.460  0.001
  0.924 -0.529  0.001
 -0.464 -0.476  0.000
 -1.486 -1.442  0.000
A1=[A+]A2(A1)AA=[A+]2
 -2.592 -0.002 -0.000
 -1.581 -1.430 -0.016
 -0.063  0.001  0.000
 -1.584  1.429  0.016
  1.562  0.017 -1.268
  2.696  0.004  0.000
  1.562 -0.019  1.268
a1aaa2a(a1)aa1AAAAa21
  3.408 -0.126  0.002
  2.927  1.190  0.047
  1.598  1.432  0.053
  0.698  0.403  0.017
  1.148 -0.895 -0.027
  2.521 -1.165 -0.035
  0.014 -1.735 -0.057
 -1.110 -0.884 -0.032
 -2.564 -1.285 -0.049
 -3.403 -0.083  0.402
 -2.983  1.156 -0.394
 -1.582  1.597  0.054
 -0.669  0.393  0.016
A1AAa2aa3AAAAa3a2A=A1
  3.111 -0.632  0.893
  3.406  0.642  0.157
  2.420  1.397 -0.351
  1.098  1.041 -0.227
 -0.279  2.127  0.062
 -1.571  0.917  0.053
 -3.042  1.134  0.241
 -3.714 -0.142 -0.074
 -3.091 -1.377  0.425
 -1.725 -1.566 -0.238
 -0.942 -0.258 -0.157
  0.520 -0.215 -0.301
  1.312 -1.455 -0.495
  2.491 -1.613  0.010
a1aaa2[AH+]A[AH+]a2a1
  2.126 -0.692  0.041
  2.126  0.692  0.041
  0.934  1.388 -0.025
 -0.267  0.698 -0.093
 -1.597  1.057  0.185
 -2.393 -0.000 -0.213
 -1.597 -1.057  0.185
 -0.267 -0.698 -0.093
  0.934 -1.388 -0.025
A1A=A[A@@H]2AAAA2=AA1
  1.985 -0.001  0.899
  1.938 -1.075 -0.087
  0.774 -1.498 -0.538
 -0.430 -0.733 -0.203
 -1.786 -1.189  0.240
 -2.604  0.031  0.338
 -1.828  1.081 -0.002
 -0.467  0.620 -0.305
  0.653  1.362 -0.647
  1.769  1.401  0.306
a1aaa2Aa3aaaaa3=Aa2a1
  3.585 -0.677  0.001
  3.585  0.720  0.001
  2.414  1.418  0.000
  1.197  0.731  0.000
 -0.086  1.433  0.000
 -1.215  0.687  0.000
 -2.460  1.329  0.000
 -3.570  0.637  0.000
 -3.540 -0.772  0.000
 -2.351 -1.425  0.000
 -1.146 -0.680  0.001
  0.007 -1.330  0.002
  1.183 -0.687 -0.006
  2.398 -1.382  0.000
A1=A[AH+]a2aaaaa2A=A1
 -2.511 -0.007  0.668
 -1.972 -1.243  0.401
 -0.981 -1.404 -0.562
  0.228 -0.669 -0.296
  1.400 -1.380 -0.111
  2.577 -0.715  0.195
  2.585  0.661  0.317
  1.424  1.384  0.115
  0.236  0.726 -0.210
 -0.889  1.463 -0.445
 -2.093  1.185 -0.074
A1AAA2(A1)A=AA[AH2+]2
 -2.216  0.739  0.294
 -2.238 -0.473 -0.656
 -0.893 -1.209 -0.466
  0.042 -0.136  0.109
 -0.858  0.700  1.030
  1.198 -0.741  0.854
  2.276 -0.287  0.258
  1.989  0.518 -0.772
  0.700  0.893 -0.651
A1=AAa2a(A1)aa1AAAa21
 -3.199  0.107  0.053
 -2.734 -1.136  0.012
 -1.440 -1.400 -0.037
 -0.514 -0.324 -0.034
 -1.074  0.965  0.011
 -2.380  1.150  0.048
  0.344  2.028  0.003
  1.614  0.785 -0.058
  3.108  0.601 -0.096
  3.325 -0.877  0.299
  1.990 -1.515 -0.130
  0.958 -0.385 -0.072
a1aa2aaaa3aaaa(a1)a23
 -0.526  2.702  0.001
 -1.565  1.786  0.000
 -1.287  0.417  0.000
 -2.299 -0.464 -0.000
 -2.092 -1.763 -0.000
 -0.780 -2.270 -0.000
  0.293 -1.346  0.000
  1.559 -1.754  0.000
  2.548 -0.869 -0.000
  2.307  0.427 -0.000
  1.044  0.885 -0.000
  0.786  2.254 -0.001
  0.009 -0.008  0.000
A1=AA=A2AA=A[A@@H]2A1
  2.189 -0.308  0.187
  1.971  0.995  0.038
  0.758  1.578 -0.005
 -0.303  0.851 -0.100
 -2.011  0.952  0.033
 -2.418 -0.775  0.200
 -1.288 -1.441  0.003
 -0.115 -0.633 -0.371
  1.214 -1.215  0.018
A1=A[A@H]2AA[A@@H]2A1
  1.858 -0.044  0.096
  1.070 -1.116  0.007
 -0.280 -0.670 -0.361
 -1.636 -0.783  0.236
 -1.670  0.685 -0.229
 -0.338  0.724  0.401
  0.996  1.203 -0.149
A1=AAa2aaa3aaaaa3a2A1
  2.862  1.520 -0.198
  3.440  0.294 -0.198
  2.749 -0.810  0.131
  1.392 -0.804  0.081
  0.714 -2.030  0.013
 -0.642 -2.084 -0.038
 -1.386 -0.891 -0.029
 -2.791 -0.908 -0.074
 -3.478  0.267 -0.058
 -2.810  1.489  0.006
 -1.451  1.543  0.056
 -0.707  0.350  0.043
  0.698  0.370  0.096
  1.415  1.692  0.171
A1=A[A@H]2A=AA=A2A=A1
  1.979 -0.751  0.306
  0.877 -1.458 -0.015
 -0.271 -0.639 -0.546
 -1.580 -1.122  0.016
 -2.256 -0.028  0.282
 -1.491  1.122  0.075
 -0.247  0.836 -0.133
  0.966  1.394 -0.109
  2.019  0.650  0.122
A1[AH2+]Aa2[aH]aaa2A1
  2.131  0.627 -0.383
  2.096 -0.647  0.370
  0.976 -1.495 -0.107
 -0.287 -0.672 -0.045
 -1.575 -1.097 -0.062
 -2.396 -0.008  0.020
 -1.624  1.101  0.081
 -0.290  0.680  0.045
  0.967  1.512  0.085
A1=A[A@@H]2A[A@@H]2A1
  1.433  0.027 -0.211
  0.825 -1.013  0.012
 -0.568 -0.804  0.412
 -1.541 -0.167 -0.581
 -0.773  0.725  0.396
  0.622  1.232 -0.026
A1=Aa2aa3AAAAa3aa2AA1
  3.604 -0.714 -0.029
  2.452 -1.432 -0.033
  1.180 -0.712 -0.014
 -0.040 -1.398 -0.036
 -1.224 -0.692 -0.019
 -2.403 -1.375 -0.046
 -3.574 -0.652  0.348
 -3.557  0.711 -0.356
 -2.374  1.409  0.046
 -1.210  0.705  0.024
 -0.009  1.392  0.047
  1.193  0.696  0.023
  2.400  1.366  0.038
  3.564  0.694  0.013
a1aaa2Aa3a[aH]aa3a2a1
  2.781 -1.164  0.001
  3.187  0.155 -0.004
  2.243  1.178  0.001
  0.878  0.866  0.001
 -0.323  1.724  0.001
 -1.500  0.845 -0.000
 -2.887  0.772 -0.000
 -3.221 -0.549 -0.001
 -2.056 -1.322 -0.000
 -1.009 -0.535 -0.000
  0.474 -0.481  0.001
  1.434 -1.485  0.001
a1aa2AAa3a[aH]aa3a2a1
 -2.888  1.005 -0.090
 -2.710 -0.329  0.038
 -1.411 -0.606  0.116
 -0.730 -1.929  0.347
  0.641 -1.989 -0.326
  1.407 -0.710 -0.121
  2.726 -0.492 -0.039
  2.921  0.841  0.102
  1.665  1.471  0.115
  0.758  0.555 -0.004
 -0.722  0.581 -0.016
 -1.658  1.605 -0.120
a1aa2aaa3aaaa3a2[aH]1
  2.853 -0.921  0.000
  2.710  0.374  0.000
  1.390  0.676  0.000
  0.629  1.925  0.001
 -0.689  1.872 -0.001
 -1.347  0.700 -0.001
 -2.704  0.411 -0.001
 -2.841 -0.980  0.004
 -1.638 -1.522 -0.001
 -0.682 -0.498 -0.001
  0.690 -0.524 -0.000
  1.627 -1.516 -0.000
A1A[A@@H]2AA[A@@H]2A1
 -1.856 -0.250 -0.145
 -1.167  1.120  0.018
  0.264  0.839  0.510
  1.294  0.783 -0.631
  1.755 -0.549 -0.028
  0.395 -0.700  0.621
 -0.685 -1.243 -0.345
A1A[A@H]2AAAA[A@H]2A1
 -2.130  0.596  0.835
 -1.593  1.345 -0.411
 -0.189  0.795 -0.772
  0.670  1.204  0.308
  2.087  0.470  0.581
  1.796 -1.114  0.356
  0.991 -1.495 -0.772
 -0.311 -0.743 -0.812
 -1.325 -1.054  0.687
a1aaa2[aH]a3aaaa3a2a1
  2.756  1.088 -0.001
  3.119 -0.249  0.000
  2.152 -1.233  0.000
  0.808 -0.882  0.001
 -0.366 -1.624  0.001
 -1.427 -0.749 -0.005
 -2.750 -0.705  0.001
 -3.163  0.558  0.000
 -2.045  1.369  0.000
 -0.949  0.515  0.001
  0.442  0.466  0.001
  1.424  1.448  0.000
A1AAa2aa3AAA=Aa3aa2A1
 -3.635  0.628  0.429
 -3.631 -0.712 -0.318
 -2.381 -1.408  0.013
 -1.183 -0.692 -0.003
  0.013 -1.393  0.029
  1.220 -0.706  0.018
  2.420 -1.384  0.054
  3.585 -0.708  0.037
  3.606  0.701 -0.006
  2.446  1.403 -0.037
  1.212  0.702 -0.025
 -0.007  1.391 -0.055
 -1.188  0.702 -0.046
 -2.476  1.482 -0.086
A1AA2AAAa3aaaa(A1)a23
  2.168  1.779 -0.398
  0.732  2.239 -0.548
 -0.261  1.454  0.301
 -1.684  1.811 -0.137
 -2.665  0.814  0.487
 -2.465 -0.545 -0.188
 -1.013 -0.941 -0.106
 -0.683 -2.280 -0.269
  0.631 -2.694 -0.174
  1.629 -1.771  0.090
  1.300 -0.446  0.248
  2.333  0.605  0.557
 -0.022 -0.024  0.137
A1A=Aa2aa3aaaaa3aa2A1
  3.518 -0.704  0.001
  3.590  0.626  0.001
  2.503  1.382  0.001
  1.189  0.720 -0.000
  0.008  1.445 -0.000
 -1.199  0.725 -0.001
 -2.439  1.389 -0.001
 -3.591  0.663 -0.001
 -3.557 -0.730  0.005
 -2.376 -1.405 -0.002
 -1.163 -0.693 -0.001
  0.006 -1.343 -0.001
  1.152 -0.697 -0.001
  2.356 -1.378 -0.000
A1A[A@@H]2AAA[AH+]2A1
 -1.975 -0.059 -0.543
 -1.433  1.098  0.315
  0.015  0.701  0.641
  0.908  1.136 -0.409
  2.034  0.233 -0.287
  1.382 -1.126  0.048
  0.064 -0.753  0.576
 -0.994 -1.228 -0.339
A1AA2=A(AA=AA2)[AH+]1
  2.529 -0.678  0.111
  1.999  1.025  0.012
  0.249  0.733  0.003
  0.146 -0.654  0.076
 -1.117 -1.158  0.085
 -2.167 -0.398  0.029
 -2.096  0.954 -0.043
 -0.879  1.547 -0.057
  1.335 -1.368 -0.219
a1aaa2AAa3aaaaa3Aa2a1
 -3.267 -1.222  0.706
 -3.619  0.114  0.758
 -2.778  1.077  0.236
 -1.570  0.695 -0.349
 -0.715  1.665 -0.841
  0.442  1.900 -0.013
  1.438  0.771  0.024
  2.659  1.105  0.622
  3.671  0.185  0.755
  3.483 -1.103  0.288
  2.288 -1.436 -0.305
  1.258 -0.502 -0.446
  0.025 -1.018 -1.123
 -1.244 -0.634 -0.422
 -2.074 -1.600  0.114
A1AA2AAAA(A1)A12AAAA1
 -2.088 -1.448  0.009
 -1.329 -1.211  1.306
 -0.469  0.047  1.268
 -1.330  1.304  1.214
 -2.074  1.460 -0.100
 -1.216  1.210 -1.329
 -0.360 -0.046 -1.212
 -1.219 -1.305 -1.231
  0.456  0.004  0.066
  1.595 -1.424  0.170
  3.181 -0.717 -0.428
  3.262  0.695  0.206
  1.594  1.432  0.063
A1A=Aa2a(A1)aa1aaaa21
  3.120 -0.253  0.001
  2.689  1.078  0.001
  1.441  1.397  0.001
  0.444  0.441 -0.001
  0.792 -0.903 -0.001
  2.214 -1.256  0.000
 -0.360 -1.651 -0.002
 -1.443 -0.764 -0.001
 -2.790 -0.659  0.004
 -3.142  0.638 -0.001
 -2.037  1.403 -0.001
 -0.924  0.528 -0.001
A1=Aa2aaaa3AAA(A1)a23
 -2.456 -1.147 -0.000
 -1.340 -1.870 -0.001
 -0.029 -1.193 -0.000
  1.179 -1.893  0.000
  2.374 -1.192  0.000
  2.407  0.193 -0.000
  1.211  0.905 -0.000
  0.804  2.325 -0.000
 -0.685  2.302  0.000
 -1.083  1.016  0.000
 -2.403  0.363  0.001
  0.020  0.192 -0.000
A1=Aa2aa3aaaaa3aa2AA1
 -3.524  0.707 -0.004
 -2.408  1.366  0.001
 -1.206  0.727  0.000
 -0.014  1.430  0.000
  1.199  0.731  0.000
  2.432  1.413  0.000
  3.591  0.702  0.000
  3.596 -0.691  0.000
  2.441 -1.408  0.000
  1.204 -0.733  0.000
 -0.006 -1.438  0.000
 -1.197 -0.738  0.000
 -2.501 -1.424  0.001
 -3.610 -0.649  0.001
A1=AA2Aa3aaaa3A=A2AA1
 -3.335 -0.454 -0.136
 -2.278 -1.149  0.158
 -1.002 -0.569  0.122
  0.086 -1.361  0.052
  1.385 -0.763 -0.001
  2.687 -1.397 -0.085
  3.789 -0.631 -0.125
  3.141  1.028 -0.049
  1.411  0.644  0.033
  0.296  1.363  0.110
 -0.873  0.788  0.156
 -2.128  1.624  0.248
 -3.181  0.882 -0.478
a1aa2aaaa3A=Aa(a1)a23
  2.474 -0.972 -0.000
  1.278 -1.843  0.000
  0.094 -1.279  0.000
 -1.202 -1.979  0.000
 -2.305 -1.253 -0.001
 -2.327  0.219 -0.002
 -1.221  0.920  0.005
 -0.801  2.330 -0.001
  0.528  2.351 -0.001
  1.055  0.981 -0.000
  2.387  0.347 -0.000
  0.040  0.178 -0.000
A1AAa2aaa3aaaa(A1)a23
 -2.085  1.299  0.819
 -2.866  0.105  0.268
 -2.113 -0.699 -0.771
 -0.798 -1.100 -0.259
 -0.345 -2.332  0.053
  1.002 -2.284  0.293
  1.405 -0.875  0.138
  2.603 -0.164  0.135
  2.574  1.202 -0.055
  1.374  1.888 -0.198
  0.178  1.198 -0.161
 -1.142  1.934 -0.209
  0.213 -0.174 -0.052
A1Aa2[a+]a3aaaa3aa2A1
  3.495 -0.309 -0.318
  2.520 -1.426  0.108
  1.146 -0.790  0.069
 -0.058 -1.436  0.044
 -1.159 -0.645  0.010
 -2.884 -1.068 -0.030
 -3.580  0.572 -0.043
 -2.465  1.391 -0.027
 -1.155  0.767  0.005
  0.131  1.391  0.027
  1.270  0.587  0.062
  2.735  0.969  0.095
a1aaa2AA3(AAAA3)Aa2a1
 -3.415  0.692  0.035
 -3.415 -0.692  0.030
 -2.223 -1.392  0.027
 -1.007 -0.704  0.017
  0.380 -1.204  0.006
  1.286  0.000 -0.008
  2.155 -0.002 -1.239
  3.481 -0.001 -0.773
  3.441  0.001  0.715
  2.167  0.001  1.141
  0.380  1.204  0.003
 -1.007  0.704  0.016
 -2.223  1.392  0.024
A1AA[A@@H]2A[A@@H]2A1
 -1.354 -0.762 -0.461
 -1.578  0.616  0.122
 -0.370  1.518 -0.021
  0.921  0.821  0.383
  1.641  0.030 -0.720
  0.994 -0.695  0.453
 -0.254 -1.527  0.244
A1AAa2aa3A=AAAa3a2AA1
 -3.688 -0.721  0.254
 -3.232  0.611  0.841
 -2.447  1.369 -0.237
 -0.998  1.001 -0.146
  0.387  2.109 -0.117
  1.688  0.907 -0.022
  3.012  0.974  0.034
  3.741 -0.121  0.099
  3.154 -1.356  0.111
  1.816 -1.493  0.058
  1.000 -0.317 -0.012
 -0.462 -0.236 -0.073
 -1.323 -1.495 -0.049
 -2.653 -1.234 -0.746
a1aaa2A=AAa3aaaa3a2a1
 -2.661  1.557  0.328
 -3.310  0.332  0.145
 -2.569 -0.806 -0.156
 -1.174 -0.731 -0.277
 -0.452 -1.957 -0.640
  0.664 -2.392 -0.164
  1.389 -1.675  0.890
  1.741 -0.309  0.358
  2.930  0.206  0.225
  2.837  1.378 -0.300
  1.582  1.671 -0.518
  0.848  0.612 -0.082
 -0.538  0.489 -0.047
 -1.292  1.628  0.233
A1=AAa2aa3AAAAa3aa2A1
 -3.580 -0.713  0.019
 -3.677  0.663 -0.020
 -2.441  1.463 -0.042
 -1.164  0.730 -0.022
  0.056  1.408 -0.041
  1.238  0.693 -0.021
  2.421  1.368 -0.043
  3.586  0.636  0.353
  3.560 -0.726 -0.353
  2.370 -1.416  0.044
  1.212 -0.702  0.020
  0.005 -1.380  0.038
 -1.193 -0.675  0.024
 -2.399 -1.345  0.038
A1AAAA2(AA1)[A+]=AAA2
  2.817 -0.489 -0.288
  2.558  0.779  0.413
  1.313  1.524 -0.046
  0.122  1.029  0.740
 -0.571 -0.101 -0.040
  0.428 -1.031 -0.699
  1.668 -1.493 -0.013
 -1.469  0.464 -1.048
 -2.698  0.415 -0.637
 -2.741 -0.215  0.738
 -1.422 -0.881  0.884
A1AA[A@H]2AAA[A@H]2A1
  1.967 -0.524 -0.534
  1.892  0.984 -0.275
  0.429  1.418 -0.327
 -0.381  0.718  0.766
 -1.878  0.871  0.357
 -2.044 -0.211 -0.732
 -0.994 -1.202 -0.513
 -0.218 -0.810  0.667
  1.228 -1.245  0.593
A1Aa2aa3[aH]aaa3aa2A1
 -3.395  0.065  0.001
 -2.526  1.090 -0.001
 -1.198  0.658 -0.001
 -0.013  1.385 -0.001
  1.205  0.723 -0.002
  2.522  1.143  0.004
  3.305  0.020 -0.001
  2.547 -1.050  0.000
  1.242 -0.683 -0.001
  0.042 -1.401  0.000
 -1.147 -0.736  0.000
 -2.582 -1.212  0.001
A1A[AH+]2AA=A[A@H]2A1
  1.913 -0.267 -0.574
  1.531  0.955  0.277
  0.098  0.741  0.607
 -0.769  1.212 -0.466
 -1.908  0.218 -0.469
 -1.555 -0.851  0.201
 -0.141 -0.680  0.712
  0.831 -1.330 -0.287
A1A[A@H]2AAA[A@@H]2A1
 -2.120  0.005 -0.016
 -1.358  1.139  0.006
 -0.023  0.711 -0.345
  1.225  1.393  0.208
  2.435  0.006 -0.037
  1.245 -1.405 -0.085
 -0.038 -0.711  0.296
 -1.367 -1.138 -0.030
A1AAA2(AA1)AAA[AH2+]2
 -2.630 -0.083 -0.015
 -1.732 -1.313 -0.161
 -0.490 -0.943 -0.976
  0.271  0.174 -0.264
 -0.623  1.402 -0.104
 -1.864  1.026  0.708
  0.727 -0.317  1.125
  2.195 -0.752  0.876
  2.661  0.298 -0.164
  1.483  0.506 -1.028
[AH2+]1AAA2=AAAA=A2A1
 -2.386 -0.687  0.326
 -2.440  0.626 -0.349
 -1.282  1.475  0.177
  0.008  0.706  0.073
  1.214  1.420  0.042
  2.455  0.653 -0.171
  2.412 -0.694  0.165
  1.233 -1.360 -0.038
  0.028 -0.672 -0.036
 -1.245 -1.465 -0.188
A1AAa2a(A1)aa1AAAAa21
  3.537 -0.092  0.389
  2.978 -1.267 -0.420
  1.556 -1.587  0.043
  0.730 -0.307  0.014
  1.325  0.903 -0.016
  2.795  1.188 -0.022
 -0.012  2.064 -0.044
 -1.334  0.959 -0.017
 -2.695  1.099 -0.021
 -3.495  0.015  0.001
 -2.987 -1.227  0.036
 -1.661 -1.452  0.041
 -0.733 -0.300  0.013
A1=AA2AAa3aaaa(A1)a23
 -2.401 -1.222 -0.000
 -2.361  0.157 -0.001
 -1.198  0.840 -0.001
 -0.921  2.288 -0.000
  0.616  2.412  0.001
  1.108  0.984  0.001
  2.360  0.395  0.002
  2.478 -1.001 -0.004
  1.371 -1.805  0.001
  0.103 -1.220  0.001
 -1.146 -1.997  0.001
 -0.005  0.174 -0.000
A1AA2=A(A=AAA2)[AH+]1
  2.518  0.680  0.109
  1.996 -1.026  0.013
  0.245 -0.737  0.003
  0.151  0.654  0.074
 -1.103  1.167  0.083
 -2.168  0.409  0.028
 -2.101 -0.953 -0.042
 -0.884 -1.549 -0.055
  1.347  1.357 -0.216
A1Aa2aaaa3aaaa(A1)a23
  2.810  0.000  0.001
  2.161  1.181  0.001
  0.691  1.221  0.001
 -0.017  2.413 -0.000
 -1.407  2.400 -0.001
 -2.111  1.230 -0.000
 -1.431  0.000 -0.000
 -2.111 -1.231 -0.000
 -1.406 -2.401 -0.000
 -0.016 -2.414  0.001
  0.692 -1.221  0.001
  2.161 -1.180 -0.004
 -0.021  0.000  0.001
a1aaa2Aa3aaaaa3AAa2a1
  3.938 -0.258  0.091
  3.686  1.103  0.106
  2.387  1.534  0.034
  1.308  0.628 -0.063
 -0.001  1.311 -0.016
 -1.312  0.629  0.033
 -2.393  1.533 -0.043
 -3.693  1.098 -0.074
 -3.939 -0.263 -0.040
 -2.882 -1.130  0.057
 -1.544 -0.675  0.130
 -0.629 -1.851  0.394
  0.636 -1.856 -0.406
  1.552 -0.676 -0.159
  2.887 -1.126 -0.045
a1aa2aaa3[aH]aaa3a2a1
  2.734  1.246 -0.000
  2.765 -0.077 -0.001
  1.495 -0.530 -0.001
  0.917 -1.807 -0.001
 -0.429 -1.962 -0.000
 -1.310 -0.865  0.002
 -2.687 -0.902  0.002
 -3.120  0.743 -0.003
 -1.707  1.425  0.003
 -0.799  0.445  0.002
  0.670  0.608  0.001
  1.476  1.673  0.001
a1aaa2aa3[a+]aaa3a2a1
  2.710 -1.151  0.000
  3.218  0.138  0.001
  2.342  1.208  0.001
  0.986  0.974  0.000
 -0.447  2.023 -0.000
 -1.683  0.745 -0.001
 -2.965  0.482 -0.001
 -3.123 -0.875  0.004
 -1.884 -1.437 -0.002
 -0.955 -0.411 -0.001
  0.443 -0.315 -0.001
  1.355 -1.383 -0.000
A1AAA2(AA1)AA=A[AH+]2
  2.613  0.001 -0.033
  1.781 -1.249 -0.326
  0.538 -1.254  0.567
 -0.289 -0.001  0.295
  0.537  1.253  0.568
  1.780  1.250 -0.325
 -0.765  0.000 -1.054
 -2.122  0.001 -1.013
 -2.574  0.000  0.222
 -1.500 -0.001  1.099
a1aa2AAa3aaaa3a2[aH]1
  2.861 -1.277 -0.096
  2.857  0.025  0.103
  1.542  0.458  0.167
  0.966  1.826  0.404
 -0.369  2.013 -0.314
 -1.276  0.804 -0.140
 -2.661  0.847 -0.088
 -3.378 -0.297  0.053
 -2.093 -1.539  0.127
 -0.711 -0.459 -0.025
  0.726 -0.665 -0.027
  1.534 -1.731 -0.164
A1AA[A@@H]2AAA=AA2=A1
 -2.466  0.757 -0.003
 -2.295 -0.679  0.514
 -1.329 -1.412 -0.414
  0.012 -0.723 -0.494
  1.065 -1.405  0.381
  2.435 -0.806  0.055
  2.404  0.692  0.075
  1.301  1.414 -0.023
 -0.010  0.736 -0.146
 -1.117  1.426  0.054
a1aaa2a(a1)Aa1aaaaa21
 -3.465  0.112 -0.001
 -3.014 -1.195  0.005
 -1.662 -1.464 -0.003
 -0.742 -0.414 -0.001
 -1.206  0.899 -0.001
 -2.560  1.158 -0.001
 -0.000  1.807  0.000
  1.205  0.899  0.000
  2.560  1.158  0.001
  3.465  0.112  0.001
  3.015 -1.195  0.000
  1.662 -1.464 -0.001
  0.742 -0.414  0.000
A1AAa2aa3A=AAAa3aa2A1
  3.566 -0.561 -0.334
  3.582  0.671  0.395
  2.397  1.525 -0.058
  1.132  0.693 -0.024
 -0.028  1.328 -0.047
 -1.187  0.678 -0.028
 -2.362  1.335 -0.051
 -3.508  0.699 -0.034
 -3.607 -0.661  0.007
 -2.491 -1.427  0.032
 -1.196 -0.735  0.015
  0.015 -1.426  0.042
  1.189 -0.690  0.023
  2.501 -1.428  0.056
a1aaa2a(a1)aa1aaaaa21
 -3.535 -0.022 -0.000
 -2.963 -1.285 -0.000
 -1.601 -1.449  0.001
 -0.741 -0.329  0.001
 -1.348  0.936  0.001
 -2.720  1.093 -0.004
  0.007  2.082  0.001
  1.355  0.930  0.001
  2.732  1.060 -0.000
  3.499 -0.009 -0.001
  2.976 -1.234 -0.001
  1.605 -1.443  0.001
  0.736 -0.333  0.001
a1aa2A=Aa3aaaa(a1)a23
  2.425 -1.001  0.001
  2.294  0.466  0.002
  1.125  1.045 -0.005
  0.500  2.376  0.001
 -0.779  2.192  0.001
 -1.130  0.890  0.000
 -2.395  0.124  0.000
 -2.353 -1.195  0.000
 -1.083 -1.954 -0.000
  0.041 -1.278 -0.000
  1.403 -1.839 -0.000
 -0.052  0.174  0.000
A1AA[A@H]2AA[A@@H]2A1
  1.892  0.723  0.219
  1.888 -0.732 -0.232
  0.620 -1.463  0.228
 -0.545 -0.694 -0.365
 -1.965 -0.770  0.122
 -1.964  0.768 -0.126
 -0.544  0.690  0.360
  0.618  1.478 -0.206
A1AA[A@H]2AAA[AH+]2A1
  2.174  0.743  0.277
  2.216 -0.715 -0.178
  0.923 -1.443  0.221
 -0.244 -0.666 -0.373
 -1.620 -1.234 -0.006
 -2.520  0.019  0.142
 -1.571  1.224 -0.090
 -0.265  0.630  0.251
  0.906  1.438 -0.240
A1AAA2=Aa3aaaaa3AA2A1
  3.576  0.669 -0.158
  3.458 -0.766 -0.622
  2.428 -1.462  0.285
  1.135 -0.676  0.188
  0.008 -1.322  0.138
 -1.184 -0.683  0.049
 -2.389 -1.381 -0.006
 -3.579 -0.682 -0.097
 -3.584  0.712 -0.139
 -2.414  1.414 -0.081
 -1.202  0.731  0.010
  0.085  1.435  0.069
  1.208  0.686  0.155
  2.454  1.326  0.212
a1aaa2AAAa3aaaaa3a2a1
  2.809  1.606  0.539
  3.492  0.516  0.026
  2.803 -0.571 -0.475
  1.417 -0.573 -0.467
  0.697 -1.664 -0.946
  0.022 -2.550 -0.004
 -0.700 -1.750  1.079
 -1.450 -0.598  0.468
 -2.833 -0.607  0.373
 -3.447  0.459 -0.134
 -2.761  1.507 -0.545
 -1.446  1.551 -0.485
 -0.754  0.522 -0.002
  0.724  0.535  0.025
  1.428  1.623  0.546
A1=AA[A@@]2(A1)AA=AA2
 -2.158 -0.779  0.657
 -2.682 -0.023 -0.347
 -1.240  0.752 -1.073
 -0.004  0.004  0.042
 -0.829 -0.817  0.908
  1.220 -0.962 -0.904
  2.669 -0.045 -0.391
  2.189  0.877  0.409
  0.838  0.990  0.698
A1Aa2aaa3[aH]aaa3a2A1
 -3.059  0.948  0.007
 -2.765 -0.488 -0.005
 -1.380 -0.694 -0.003
 -0.668 -1.902  0.000
  0.710 -1.913  0.002
  1.418 -0.711  0.001
  2.762 -0.399  0.002
  2.923  0.959 -0.001
  1.722  1.561 -0.003
  0.711  0.502 -0.002
 -0.688  0.499  0.002
 -1.685  1.637  0.000
[aH]1aa2aaa3aaaa3a2a1
 -2.879  0.938 -0.001
 -2.702 -0.451 -0.001
 -1.416 -0.719 -0.001
 -0.671 -1.856  0.000
  0.624 -1.828  0.001
  1.362 -0.680  0.000
  2.741 -0.426  0.001
  2.894  0.882 -0.000
  1.690  1.467 -0.001
  0.752  0.546 -0.001
 -0.715  0.575 -0.001
 -1.681  1.548  0.004
A1AAa2aa3AA=AAa3aa2A1
 -3.659  0.586 -0.396
 -3.559 -0.746  0.360
 -2.352 -1.399 -0.035
 -1.202 -0.676 -0.013
  0.005 -1.367 -0.041
  1.212 -0.681 -0.020
  2.374 -1.359 -0.043
  3.552 -0.742 -0.028
  3.695  0.607  0.011
  2.480  1.442  0.039
  1.194  0.724  0.022
 -0.022  1.415  0.047
 -1.215  0.712  0.030
 -2.509  1.486  0.064
a1aaa2[a+]a3aaaa3a2a1
 -2.795 -0.976 -0.002
 -3.131  0.371 -0.001
 -2.160  1.332  0.000
 -0.812  0.958  0.000
  0.350  1.658  0.000
  1.353  0.826  0.000
  3.124  0.656  0.000
  3.192 -1.128 -0.001
  1.902 -1.453 -0.001
  0.925 -0.479 -0.001
 -0.474 -0.403 -0.001
 -1.471 -1.366  0.004
A1AAa2a(A1)aa1aaaaa21
 -3.451 -0.180 -0.004
 -3.112  1.122  0.001
 -1.652  1.513  0.001
 -0.651  0.437  0.001
 -1.093 -0.875  0.001
 -2.534 -1.157  0.001
 -0.011 -1.701  0.001
  1.152 -0.894  0.000
  2.523 -1.182 -0.000
  3.431 -0.164 -0.001
  3.009  1.160 -0.001
  1.668  1.469 -0.000
  0.721  0.448  0.000
A1=Aa2a[aH][aH]a2=AA1
 -2.105 -0.717  0.001
 -0.941 -1.409  0.001
  0.291 -0.714 -0.000
  1.558 -1.088 -0.000
  2.345 -0.073 -0.002
  1.612  1.124  0.004
  0.278  0.756 -0.002
 -0.917  1.424 -0.002
 -2.117  0.694 -0.000
A1AA[A@@H]2AA=AA=A2A1
 -2.421  0.706  0.400
 -2.518 -0.673 -0.261
 -1.209 -1.393 -0.083
 -0.000 -0.686  0.038
  1.270 -1.475  0.235
  2.477 -0.638 -0.074
  2.402  0.703 -0.128
  1.212  1.338  0.102
  0.027  0.662 -0.017
 -1.239  1.458 -0.210
a1aaa2Aa3aa[aH]a3a2a1
  2.774 -1.175 -0.000
  3.188  0.142 -0.000
  2.254  1.168 -0.001
  0.900  0.870 -0.000
 -0.316  1.721 -0.000
 -1.479  0.811  0.001
 -2.893  0.747  0.002
 -3.240 -0.523 -0.003
 -2.083 -1.310  0.002
 -1.007 -0.495  0.001
  0.476 -0.471 -0.000
  1.422 -1.487 -0.000
a1aaa2aa3[aH]aaa3a2a1
  2.740 -1.110 -0.000
  3.111  0.227 -0.001
  2.155  1.218 -0.001
  0.800  0.874 -0.000
 -0.344  1.602 -0.000
 -1.385  0.794  0.001
 -2.753  0.761  0.001
 -3.138 -0.587 -0.004
 -2.067 -1.323  0.002
 -0.956 -0.505  0.001
  0.430 -0.482  0.001
  1.407 -1.465  0.001
A1A=A2AAA3(AA3)A=A2A1
 -3.075  0.407 -0.098
 -2.369 -0.925 -0.194
 -1.059 -0.745 -0.075
  0.033 -1.753 -0.079
  1.317 -1.294  0.595
  1.650  0.125  0.121
  2.623  0.261 -1.052
  3.074  0.630  0.363
  0.534  1.142  0.210
 -0.735  0.704  0.100
 -1.993  1.449  0.109
A1Aa2[aH]a3aaaaa3a2A1
 -3.346  0.574  0.298
 -2.877 -0.842 -0.099
 -1.362 -0.781 -0.063
 -0.273 -1.614 -0.012
  0.884 -0.874  0.005
  2.239 -1.183  0.050
  3.119 -0.197  0.054
  2.734  1.075  0.016
  1.457  1.422 -0.026
  0.510  0.486 -0.032
 -0.951  0.499 -0.072
 -2.137  1.438 -0.121
a1aa2AAa3aa[aH]a3a2a1
 -2.810 -1.007 -0.000
 -2.673  0.328 -0.000
 -1.393  0.636  0.001
 -0.759  1.865  0.000
  0.588  1.945  0.000
  1.372  0.708  0.001
  2.700  0.438 -0.000
  2.872 -0.852  0.000
  1.659 -1.473  0.001
  0.702 -0.506 -0.005
 -0.678 -0.524  0.001
 -1.584 -1.560  0.001
A1AAa2aa3AAAa3aa2A=A1
 -2.868  0.020  1.074
 -2.858 -1.337  0.544
 -1.967 -1.425 -0.695
 -0.677 -0.679 -0.451
  0.505 -1.366 -0.288
  1.691 -0.677 -0.087
  2.971 -1.116  0.097
  3.687  0.005  0.647
  2.970  1.149  0.148
  1.690  0.717 -0.051
  0.504  1.412 -0.204
 -0.692  0.720 -0.396
 -1.963  1.463 -0.532
 -2.988  1.110  0.200
a1aaa2AA=Aa3aaaa3a2a1
  2.699 -1.463 -0.429
  3.308 -0.268 -0.091
  2.543  0.812  0.302
  1.162  0.707  0.360
  0.361  1.893  0.814
 -0.493  2.402 -0.249
 -1.481  1.712 -0.731
 -1.764  0.344 -0.281
 -3.012 -0.196 -0.115
 -2.840 -1.514  0.325
 -1.511 -1.748  0.417
 -0.843 -0.619  0.047
  0.553 -0.484  0.014
  1.324 -1.574 -0.378
A1A[A@H]2A=A[A@@H]1A2
 -1.227 -0.779  0.518
 -1.220  0.766  0.508
  0.016  1.146 -0.323
  1.199  0.676  0.533
  1.210 -0.679  0.516
  0.025 -1.142 -0.342
 -0.004  0.011 -1.410
A1=AA2A(A1)Aa1aaaaa21
  3.093 -0.583  0.277
  2.090 -1.341 -0.089
  0.947 -0.567 -0.210
  1.407  0.707 -0.483
  2.600  0.758  0.383
  0.436  1.588 -0.138
 -0.764  0.868 -0.024
 -2.084  1.253  0.129
 -3.079  0.295  0.195
 -2.759 -1.048  0.107
 -1.444 -1.441 -0.045
 -0.438 -0.489 -0.097
A1AAa2aaaa3AAA(A1)a23
  2.796  0.105  0.181
  2.431 -1.251 -0.326
  1.281 -1.912  0.394
 -0.025 -1.187  0.149
 -1.149 -2.012  0.065
 -2.405 -1.481 -0.142
 -2.579 -0.113 -0.211
 -1.473  0.714 -0.085
 -1.350  2.091  0.103
 -0.050  2.372  0.325
  0.668  1.292  0.017
  2.040  1.219 -0.482
 -0.190  0.161  0.018
A1AA[A@H]2AAA=AA2=A1
 -2.466 -0.757 -0.003
 -2.295  0.679  0.514
 -1.329  1.412 -0.413
  0.012  0.723 -0.493
  1.066  1.405  0.381
  2.435  0.806  0.054
  2.404 -0.692  0.075
  1.301 -1.414 -0.023
 -0.010 -0.736 -0.145
 -1.117 -1.426  0.054
A1=AAa2aaa3AAAa3a2A1
 -2.563  1.421 -0.174
 -3.239  0.248 -0.205
 -2.563 -1.052  0.139
 -1.067 -0.892  0.076
 -0.265 -2.019  0.007
  1.109 -1.899 -0.045
  1.696 -0.642 -0.030
  2.984 -0.223 -0.070
  3.014  1.118 -0.029
  1.753  1.592  0.037
  0.893  0.493  0.038
 -0.494  0.368  0.091
 -1.263  1.483  0.159
A1AA[A@@]2(A1)AA=AA2
 -2.353 -0.490  0.081
 -2.098  0.779 -0.269
 -0.792  1.086 -0.329
  0.004 -0.134  0.029
 -1.040 -1.215  0.311
  0.918 -0.518 -0.998
  2.187  0.013 -0.652
  2.257  0.379  0.586
  0.915  0.101  1.243
A1=Aa2aa3aaaaa3a2AA1
  3.359  0.100  0.000
  2.572  1.145  0.000
  1.113  0.911  0.000
  0.038  1.729  0.001
 -1.151  0.877  0.001
 -2.524  1.139 -0.004
 -3.420  0.089  0.002
 -2.960 -1.226  0.001
 -1.610 -1.497 -0.000
 -0.689 -0.454  0.000
  0.689 -0.414 -0.000
  1.645 -1.368 -0.001
  2.941 -1.032 -0.000
A1A[A@H]2AA[A@@H]2A1
 -1.818  0.011 -0.014
 -1.055 -1.123 -0.074
  0.293 -0.711  0.366
  1.653 -0.750 -0.216
  1.659  0.750  0.214
  0.301  0.692 -0.372
 -1.032  1.130  0.099
A1AA[A@@]2(AAAA2)AA1
  2.643  0.190  0.005
  1.676  1.368 -0.141
  0.432  1.117  0.717
 -0.258 -0.163  0.241
 -0.879  0.033 -1.119
 -2.210  0.188 -0.996
 -2.627  0.134  0.410
 -1.441 -0.506  1.167
  0.699 -1.269  0.217
  1.969 -1.089 -0.502
A1AA[A@@]2(AAA=A2)A1
 -2.110  0.401  0.682
 -2.326 -0.363 -0.398
 -0.994 -0.738 -1.017
  0.021 -0.052 -0.098
  0.886  0.951 -0.881
  2.245  0.745 -0.162
  2.128 -0.588  0.449
  0.964 -1.000  0.483
 -0.814  0.643  0.939
a1aaa2[a+]a[aH+]a2a1
  2.127  0.676 -0.014
  2.111 -0.710  0.056
  0.912 -1.397  0.057
 -0.296 -0.686 -0.013
 -1.602 -1.060 -0.025
 -2.357 -0.003 -0.107
 -1.577  1.075  0.211
 -0.269  0.715 -0.084
  0.948  1.386 -0.084
A1AA2AAAA(A1)[AH2+]2
  1.989 -0.002 -0.402
  1.127 -1.259 -0.446
  0.003 -1.213  0.585
 -1.346 -1.254 -0.150
 -1.497  0.003 -1.009
 -1.342  1.258 -0.149
  0.006  1.212  0.586
  1.131  1.257 -0.443
 -0.069 -0.003  1.428
A1A=Aa2aa3aaaaa3a2A1
  2.896 -1.237  0.002
  3.511  0.010  0.003
  2.704  1.143 -0.002
  1.328  0.964 -0.001
 -0.048  2.082  0.000
 -1.374  0.900  0.000
 -2.685  1.017  0.001
 -3.470 -0.044  0.001
 -2.925 -1.317  0.000
 -1.558 -1.488 -0.000
 -0.726 -0.347 -0.001
  0.752 -0.310 -0.001
  1.589 -1.369 -0.002
a1aaa2aa3aaaaa3aa2a1
 -3.549 -0.699 -0.001
 -3.549  0.696  0.004
 -2.394  1.410 -0.002
 -1.156  0.733 -0.001
 -0.008  1.401 -0.001
  1.140  0.732  0.000
  2.379  1.409  0.000
  3.545  0.714  0.000
  3.588 -0.676  0.000
  2.427 -1.432  0.001
  1.136 -0.735  0.000
 -0.007 -1.404  0.000
 -1.157 -0.735 -0.001
 -2.393 -1.413 -0.001
A1=AAa2aaaaa2[AH+]A1
  2.582 -0.084  0.557
  2.078 -1.217  0.153
  0.912 -1.385 -0.574
 -0.266 -0.705 -0.236
 -1.426 -1.393  0.073
 -2.593 -0.687  0.310
 -2.594  0.694  0.240
 -1.431  1.383 -0.051
 -0.254  0.680 -0.276
  0.941  1.408 -0.599
  2.048  1.303  0.406
A1AAa2aa3AAAAa3aa2A1
  3.666 -0.702  0.251
  3.638  0.650 -0.456
  2.469  1.478  0.059
  1.193  0.678  0.063
 -0.006  1.376  0.153
 -1.208  0.704  0.177
 -2.505  1.464  0.274
 -3.590  0.726 -0.511
 -3.591 -0.732 -0.137
 -2.441 -1.370  0.146
 -1.223 -0.683  0.114
 -0.028 -1.378  0.021
  1.181 -0.697 -0.011
  2.440 -1.513 -0.139
A1=AAA2=AA=A[A@H]2A1
 -1.947  0.812 -0.280
 -2.135 -0.482 -0.080
 -1.066 -1.346  0.228
  0.163 -0.768  0.164
  1.317 -1.139 -0.283
  2.163 -0.175 -0.287
  1.755  0.905  0.162
  0.369  0.683  0.604
 -0.616  1.511 -0.228
A1=AA=A2AAA[A@@H]2A1
 -2.333  0.239  0.016
 -1.984 -1.027 -0.024
 -0.745 -1.491  0.096
  0.335 -0.694 -0.048
  1.690 -0.891  0.225
  2.339  0.285  0.258
  1.575  1.319 -0.152
  0.259  0.731 -0.598
 -1.140  1.525  0.226
A1=A[AH+]a2aaaaa2AA1
  2.768  0.019  0.000
  2.187 -1.233 -0.001
  0.815 -1.686 -0.001
 -0.260 -0.689  0.000
 -1.459 -1.382  0.001
 -2.656 -0.687  0.001
 -2.659  0.695 -0.004
 -1.464  1.393  0.002
 -0.262  0.705  0.001
  0.836  1.580  0.000
  2.150  1.280  0.000
[AH2+]1AAa2aaaaa2AA1
  2.875 -0.030  0.187
  2.090 -0.918 -0.692
  0.955 -1.541  0.120
 -0.299 -0.707  0.035
 -1.514 -1.366  0.172
 -2.703 -0.657  0.151
 -2.680  0.720 -0.015
 -1.472  1.370 -0.156
 -0.281  0.656 -0.145
  0.999  1.420 -0.362
  2.032  1.058  0.708
A1AAa2aa3aaaaa3aa2A1
 -3.597 -0.723  0.395
 -3.643  0.586 -0.402
 -2.486  1.470  0.059
 -1.190  0.705  0.025
 -0.009  1.441  0.052
  1.215  0.741  0.025
  2.457  1.391  0.041
  3.592  0.634  0.012
  3.545 -0.689 -0.030
  2.417 -1.361 -0.035
  1.190 -0.675 -0.015
  0.022 -1.315 -0.039
 -1.136 -0.678 -0.024
 -2.383 -1.526 -0.066
A1AAA2(A1)AA=A[AH+]2
  2.232  0.720 -0.375
  2.307 -0.596  0.438
  0.861 -0.817  0.936
 -0.049 -0.053 -0.031
  0.855  0.611 -1.080
 -0.845  0.950  0.679
 -2.130  0.638  0.450
 -2.215 -0.504 -0.352
 -1.014 -0.950 -0.667
[AH2+]1AAA2AAAAA2AA1
  2.894  0.006  0.022
  1.987 -0.587 -0.980
  0.903 -1.268 -0.222
 -0.228 -0.720  0.093
 -1.428 -1.351  0.612
 -2.661 -0.766 -0.086
 -2.666  0.755  0.094
 -1.440  1.351 -0.605
 -0.232  0.726 -0.104
  0.904  1.271  0.198
  1.964  0.579  0.976
A1AA[A@H]2AA=AA=A2A1
  2.420  0.707  0.401
  2.518 -0.673 -0.259
  1.209 -1.393 -0.084
 -0.001 -0.687  0.032
 -1.270 -1.475  0.237
 -2.477 -0.639 -0.069
 -2.402  0.704 -0.129
 -1.212  1.338  0.101
 -0.028  0.662 -0.019
  1.240  1.458 -0.207
A1A=A[A@@H]2A[AH+]12
 -0.547 -1.225  0.079
 -1.439 -0.099 -0.194
 -0.835  1.026 -0.040
  0.601  0.785  0.362
  1.476 -0.045 -0.585
  0.745 -0.441  0.379
a1aaa2a(a1)aa1aaaa21
 -3.282  0.136  0.000
 -2.761 -1.149  0.001
 -1.405 -1.366  0.001
 -0.506 -0.279  0.000
 -1.060  1.005  0.000
 -2.423  1.219  0.000
  0.343  2.091 -0.001
  1.625  0.884  0.000
  3.354  0.535  0.001
  3.246 -1.247  0.001
  1.876 -1.460 -0.005
  0.989 -0.367  0.001
A1AAa2aa3AA=Aa3aa2A1
 -3.277  0.735 -0.350
 -3.307 -0.632  0.348
 -2.143 -1.364 -0.051
 -0.958 -0.693 -0.023
  0.225 -1.413 -0.046
  1.442 -0.745 -0.023
  2.856 -1.185 -0.043
  3.627  0.074  0.003
  2.783  1.070  0.035
  1.485  0.662  0.022
  0.281  1.373  0.046
 -0.927  0.699  0.024
 -2.085  1.417  0.052
A1AAa2aaa3aaa(A1)a23
  2.562 -0.571 -0.332
  2.092  0.806 -0.817
  1.405  1.698  0.226
 -0.014  1.289  0.237
 -1.192  1.996  0.199
 -2.199  1.120 -0.069
 -1.679 -0.156 -0.168
 -1.875 -1.514 -0.376
 -0.678 -2.195 -0.028
  0.258 -1.237  0.284
  1.695 -1.221  0.735
 -0.377 -0.018  0.110
a1aaa2a(a1)aa1AAAa21
  3.233 -0.099  0.050
  2.762  1.207  0.008
  1.390  1.454 -0.033
  0.499  0.342 -0.031
  1.090 -0.934  0.013
  2.392 -1.116  0.051
 -0.306 -2.030  0.002
 -1.604 -0.816 -0.058
 -3.101 -0.662 -0.097
 -3.350  0.810  0.299
 -2.028  1.477 -0.129
 -0.972  0.370 -0.070
A1A=AAa2aaa3aaaa3a12
  1.265  1.688  0.168
  2.699  1.407 -0.189
  3.180  0.152 -0.185
  2.420 -0.903  0.131
  1.074 -0.800  0.077
  0.333 -1.917  0.006
 -0.969 -1.881 -0.048
 -1.640 -0.704 -0.032
 -2.996 -0.356 -0.074
 -3.059  0.962 -0.029
 -1.823  1.463  0.038
 -0.942  0.475  0.038
  0.461  0.420  0.093
A1AAA2=AAAA[A@@H]2A1
  2.457  0.760 -0.069
  2.400 -0.730 -0.336
  1.304 -1.403  0.487
 -0.005 -0.681  0.212
 -1.027 -1.389 -0.175
 -2.366 -0.787 -0.491
 -2.524  0.520  0.292
 -1.346  1.432 -0.047
 -0.037  0.802  0.399
  1.144  1.477 -0.271
A1AAa2[a+]a[aH]a2AA1
 -2.463  0.013  0.176
 -1.710  1.290  0.451
 -0.628  1.536 -0.611
  0.563  0.666 -0.244
  1.769  1.079  0.126
  2.527  0.023  0.366
  1.775 -1.107  0.140
  0.549 -0.683 -0.243
 -0.652 -1.536 -0.613
 -1.731 -1.278  0.450
a1aaa2Aa3aaaaa3Aa2a1
  3.589  0.756  0.000
  3.654 -0.634  0.002
  2.490 -1.380 -0.003
  1.255 -0.731  0.001
 -0.004 -1.503  0.001
 -1.260 -0.727  0.000
 -2.497 -1.374  0.000
 -3.649 -0.641  0.000
 -3.592  0.757 -0.000
 -2.365  1.412 -0.000
 -1.187  0.676 -0.001
  0.002  1.311 -0.000
  1.190  0.670  0.000
  2.373  1.403 -0.000
a1aa2AAa3aaaa(a1)a23
  2.474 -0.912 -0.000
  2.338  0.475 -0.000
  1.075  1.041 -0.000
  0.456  2.371  0.001
 -0.893  2.207 -0.000
 -1.215  0.856 -0.000
 -2.366  0.090 -0.000
 -2.277 -1.302 -0.000
 -1.087 -1.978  0.001
  0.106 -1.236 -0.000
  1.405 -1.769 -0.000
 -0.013  0.155 -0.000
A1AAAAAa2aaaaa2AAAA1
 -2.502 -0.727 -0.134
 -3.411  0.142  0.401
 -3.577  1.415 -0.338
 -2.427  2.352  0.039
 -0.881  1.729 -0.678
  0.296  1.783  0.701
  1.529  0.996  0.339
  2.769  1.612  0.332
  3.904  0.888 -0.002
  3.803 -0.456 -0.330
  2.567 -1.081 -0.326
  1.422 -0.356  0.009
  0.101 -1.018  0.014
  0.001 -2.325 -0.297
 -1.329 -2.907 -0.289
 -2.262 -2.043  0.561
A1AA2=Aa3aaaaa3AA2A1
  3.639 -0.101  0.466
  2.786 -1.194 -0.155
  1.424 -0.668 -0.181
  0.295 -1.347 -0.230
 -0.891 -0.673 -0.112
 -2.065 -1.406  0.101
 -3.266 -0.751  0.268
 -3.315  0.632  0.223
 -2.163  1.363  0.001
 -0.953  0.720 -0.172
  0.287  1.543 -0.438
  1.456  0.716 -0.110
  2.770  1.165  0.341
A1AA2=AAa3aaaaa3A2A1
 -3.173 -1.523  0.001
 -3.344  0.300 -0.000
 -1.621  0.750 -0.001
 -1.038  2.019 -0.000
  0.376  2.152 -0.000
  1.163  0.907 -0.000
  2.562  0.951  0.001
  3.276 -0.213 -0.000
  2.618 -1.445 -0.000
  1.233 -1.501 -0.000
  0.497 -0.322 -0.000
 -0.908 -0.406 -0.000
 -1.646 -1.672 -0.000
A1=AA[A@]2(A1)AA=AA2
 -2.158 -0.779 -0.656
 -2.681 -0.026  0.350
 -1.240  0.757  1.069
 -0.004  0.005 -0.042
 -0.829 -0.818 -0.907
  1.220 -0.960  0.906
  2.669 -0.044  0.392
  2.189  0.876 -0.411
  0.838  0.989 -0.699
a1aaa2[aH][aH]aaa2a1
  2.334 -0.632 -0.085
  2.301  0.685 -0.059
  1.167  1.360  0.023
  0.015  0.719  0.082
 -1.208  1.375  0.164
 -2.330  0.626 -0.265
 -2.318 -0.729 -0.025
 -1.188 -1.359  0.128
  0.003 -0.690  0.061
  1.221 -1.355 -0.028
A1AAAA2=A(AA1)AA=AA2
 -2.645 -0.532 -0.391
 -1.943  0.629 -1.119
 -1.676  1.749 -0.079
 -0.851  1.166  1.069
  0.424  0.597  0.507
  0.537 -0.741  0.378
 -0.629 -1.577  0.834
 -1.693 -1.697 -0.211
  1.642 -1.293 -0.132
  2.683 -0.545 -0.531
  2.652  0.811 -0.424
  1.496  1.430  0.104
A1A=A2AAa3aaaaa3A2A1
 -3.037  1.061 -0.000
 -2.957 -0.339  0.000
 -1.696 -0.671  0.000
 -1.012 -1.977  0.001
  0.334 -2.022  0.000
  1.088 -0.844 -0.000
  2.475 -0.918 -0.001
  3.231  0.237 -0.001
  2.608  1.479 -0.001
  1.223  1.560  0.004
  0.461  0.401 -0.000
 -0.936  0.489 -0.001
 -1.777  1.542 -0.001
A1AA[A@@H]2AAAA=A2A1
 -2.356 -0.750 -0.426
 -2.432  0.726 -0.030
 -1.108  1.419 -0.359
  0.014  0.786  0.468
  1.326  1.486  0.216
  2.449  0.577 -0.156
  2.303 -0.748 -0.280
  1.061 -1.353 -0.088
  0.025 -0.695  0.241
 -1.283 -1.450  0.414
A1A=Aa2aaa3AAAa3a2A1
  2.573  1.471 -0.008
  3.287  0.185  0.036
  2.546 -0.987  0.044
  1.076 -0.876  0.010
  0.281 -2.026  0.017
 -1.094 -1.912 -0.014
 -1.694 -0.652 -0.053
 -3.009 -0.284 -0.088
 -3.030  1.104  0.294
 -1.733  1.585 -0.102
 -0.912  0.494 -0.062
  0.478  0.392 -0.030
  1.234  1.512 -0.038
a1aa2AAAa3aaa(a1)a23
  2.331  1.222  0.030
  1.130  1.923 -0.042
 -0.072  1.256 -0.082
 -1.322  1.768 -0.152
 -2.376  0.979  0.417
 -2.422 -0.446 -0.154
 -1.064 -1.008 -0.076
 -0.598 -2.266 -0.024
  0.783 -2.260  0.040
  1.200 -0.861  0.025
  2.408 -0.163  0.065
  0.006 -0.139 -0.047
A1AAA2(A[AH2+]A2)AA1
  2.268 -0.147  0.040
  1.680  1.158  0.368
  0.394  1.338 -0.448
 -0.504  0.123 -0.241
 -1.215  0.096  1.113
 -2.321 -0.302  0.385
 -1.918  0.288 -0.802
  0.164 -1.196 -0.618
  1.452 -1.358  0.199
A1=AAa2aa3aaaaa3a2A1
 -2.952  1.171 -0.000
 -3.490 -0.018 -0.001
 -2.711 -1.119 -0.001
 -1.315 -0.961 -0.000
  0.057 -2.082 -0.000
  1.382 -0.899 -0.000
  2.692 -1.013  0.001
  3.485  0.055  0.001
  2.935  1.340 -0.004
  1.561  1.507  0.002
  0.725  0.347  0.001
 -0.738  0.302  0.001
 -1.627  1.375  0.001
A1AAA2Aa3aaaa3A=A2A1
  3.324  0.971 -0.373
  3.431 -0.398  0.314
  2.285 -1.271 -0.191
  0.995 -0.596 -0.022
 -0.101 -1.393  0.035
 -1.442 -0.773  0.021
 -2.700 -1.377  0.010
 -3.824 -0.604 -0.024
 -3.163  1.054 -0.033
 -1.437  0.641  0.014
 -0.307  1.327  0.048
  0.874  0.750  0.049
  2.071  1.665  0.157
a1aaa2A3AAA(AA3)a2a1
  2.718 -0.691  0.000
  2.718  0.691 -0.001
  1.520  1.395  0.000
  0.347  0.697  0.001
 -1.038  1.302  0.001
 -1.776  0.764  1.238
 -1.776 -0.764  1.233
 -1.038 -1.302  0.001
 -1.772 -0.764 -1.239
 -1.772  0.764 -1.239
  0.347 -0.697  0.002
  1.520 -1.395  0.002
A1=A[A@H]2AA[A@H]2A1
 -1.713  0.223 -0.289
 -1.270 -0.928  0.138
  0.190 -0.844  0.518
  1.137 -0.801 -0.691
  1.790  0.412 -0.068
  0.489  0.669  0.659
 -0.623  1.269 -0.266
A1=AA=a2aa3AAAa3a2A1
 -2.661 -1.254  0.000
 -3.199  0.015 -0.001
 -2.378  1.062 -0.001
 -1.078  0.901  0.000
  0.285  2.047  0.000
  1.593  0.851  0.000
  3.032  0.581  0.000
  3.203 -0.755  0.001
  2.010 -1.371 -0.004
  0.930 -0.345  0.001
 -0.461 -0.318  0.001
 -1.274 -1.417  0.001
A1A=Aa2aa3AAAa3aa2A1
  3.315 -0.689  0.044
  3.381  0.725  0.047
  2.207  1.459  0.024
  0.933  0.719 -0.012
 -0.289  1.391 -0.042
 -1.468  0.675 -0.070
 -2.902  1.158 -0.104
 -3.749 -0.061  0.319
 -2.858 -1.248 -0.102
 -1.441 -0.713 -0.069
 -0.235 -1.388 -0.041
  0.961 -0.685 -0.012
  2.142 -1.339  0.015
A1A=A[A@H]2A[A@H]2A1
  1.413 -0.710 -0.149
  1.420  0.678 -0.141
  0.398  1.419  0.101
 -0.941  0.787  0.415
 -1.622  0.036 -0.738
 -0.989 -0.755  0.409
  0.320 -1.456  0.100
A1A=AA2=A(AA1)A=AAA2
  2.814  0.035  0.241
  2.094 -1.252  0.039
  0.864 -1.444 -0.025
 -0.246 -0.688  0.000
 -0.279  0.703  0.071
  0.843  1.482  0.164
  2.111  1.185 -0.462
 -1.465  1.337  0.063
 -2.604  0.688  0.007
 -2.638 -0.672 -0.047
 -1.492 -1.375 -0.053
A1A[A@H]2AAA[AH+]2A1
  2.061  0.099  0.412
  1.410 -1.136 -0.245
 -0.017 -0.708 -0.609
 -0.946 -1.121  0.412
 -2.059 -0.209  0.253
 -1.381  1.140 -0.072
 -0.049  0.744 -0.552
  0.981  1.193  0.402
A1A=Aa2aa3aaaa3aa2A1
  3.274  0.735  0.001
  3.350 -0.674  0.000
  2.211 -1.412  0.000
  0.927 -0.704  0.000
 -0.277 -1.410  0.000
 -1.477 -0.712  0.000
 -2.891 -1.111  0.000
 -3.600  0.025  0.000
 -2.776  1.088  0.001
 -1.484  0.697  0.000
 -0.282  1.395  0.001
  0.923  0.705 -0.005
  2.096  1.378  0.001
A1=AAa2aa3aaaa3aa2A1
 -3.386  0.635  0.000
 -3.280 -0.737 -0.001
 -2.093 -1.366  0.003
 -0.919 -0.695 -0.002
  0.279 -1.385 -0.001
  1.485 -0.694 -0.001
  2.773 -1.094 -0.001
  3.605 -0.037  0.000
  2.903  1.103  0.001
  1.487  0.712  0.000
  0.285  1.420  0.000
 -0.920  0.714 -0.001
 -2.213  1.421  0.000
A1AAa2aaa3aaaaa3a2A1
  2.875 -1.496  0.397
  3.495 -0.352 -0.416
  2.861  0.959  0.042
  1.357  0.859  0.026
  0.636  2.061  0.045
 -0.721  2.081  0.038
 -1.429  0.868  0.012
 -2.834  0.839  0.007
 -3.480 -0.359 -0.021
 -2.770 -1.558 -0.042
 -1.409 -1.567 -0.037
 -0.707 -0.349 -0.010
  0.705 -0.330 -0.005
  1.420 -1.655 -0.038
A1AAa2aa3AAA=Aa3a2A1
  2.960 -1.276 -0.430
  3.486 -0.055  0.199
  2.777  1.211 -0.073
  1.309  0.919 -0.007
 -0.036  2.073 -0.018
 -1.337  0.966  0.075
 -2.702  1.123  0.104
 -3.499 -0.021 -0.374
 -2.896 -1.293  0.004
 -1.620 -1.478  0.210
 -0.727 -0.294  0.118
  0.725 -0.300  0.072
  1.562 -1.572  0.115
A1AAAA2=A(AA1)A=AAA2
 -2.669 -0.397 -0.381
 -1.913  0.728 -1.110
 -1.580  1.828 -0.067
 -0.778  1.199  1.070
  0.466  0.569  0.501
  0.501 -0.788  0.372
 -0.708 -1.557  0.832
 -1.780 -1.610 -0.210
  1.616 -1.423 -0.160
  2.703 -0.644 -0.557
  2.625  0.765 -0.406
  1.520  1.327  0.120
a1aaa2AA=a3aaaa3a2a1
  2.613 -1.427  0.279
  3.265 -0.216  0.045
  2.535  0.926 -0.115
  1.138  0.874 -0.063
  0.362  2.126 -0.134
 -1.038  2.008  0.061
 -1.620  0.743  0.054
 -3.261  0.236  0.266
 -3.040 -1.463 -0.223
 -1.712 -1.525 -0.392
 -0.929 -0.433 -0.106
  0.466 -0.354  0.042
  1.226 -1.490  0.288
A1A=Aa2aaa3aaaa3a2A1
 -2.629 -1.386  0.000
 -3.275 -0.133 -0.001
 -2.535  1.007 -0.001
 -1.076  0.885 -0.001
 -0.257  2.026  0.004
  1.103  1.901 -0.001
  1.699  0.635 -0.001
  2.983  0.223 -0.001
  3.057 -1.119 -0.000
  1.825 -1.648  0.001
  0.895 -0.513  0.000
 -0.500 -0.395  0.000
 -1.292 -1.487  0.001
A1=AAa2[aH]a[a+]a2A1
  2.070 -0.672 -0.001
  2.105  0.633  0.001
  0.975  1.366  0.001
 -0.272  0.702  0.000
 -1.590  1.104 -0.001
 -2.345 -0.015 -0.002
 -1.571 -1.069  0.003
 -0.289 -0.689 -0.001
  0.913 -1.360 -0.001
A1A[A@H]2AAA[A@H]2A1
 -2.141 -0.012 -0.202
 -1.171 -1.218 -0.244
  0.025 -0.775  0.622
  1.277 -1.120 -0.066
  1.909  0.004 -0.426
  1.266  1.125 -0.075
  0.020  0.773  0.621
 -1.183  1.222 -0.231
A1AA2AAa3aaaa(A1)a23
  2.327 -1.135  0.460
  2.459  0.263 -0.159
  1.155  0.929 -0.083
  0.768  2.200 -0.027
 -0.587  2.269  0.044
 -1.103  0.977  0.032
 -2.354  0.380  0.082
 -2.455 -1.001  0.045
 -1.333 -1.818 -0.043
 -0.090 -1.240 -0.094
  1.223 -1.969 -0.199
 -0.006  0.144 -0.053
A1=AA[a+]2aa[aH]a2A1
  2.119 -0.690 -0.001
  2.037  0.699 -0.001
  0.870  1.297 -0.000
 -0.246  0.653  0.001
 -1.518  1.106  0.002
 -2.344  0.103 -0.003
 -1.583 -1.076  0.002
 -0.269 -0.682  0.001
  0.932 -1.408 -0.000
A1AA[A+]2=A(AA1)AAA2
 -2.505 -0.036 -0.211
 -1.745  1.250 -0.453
 -0.678  1.472  0.622
  0.507  0.660  0.258
  0.545 -0.616  0.260
 -0.645 -1.501  0.626
 -1.717 -1.304 -0.449
  1.763 -1.133 -0.105
  2.678 -0.019 -0.399
  1.800  1.224 -0.153
a1aaa2Aa3aaaa3=Aa2a1
  3.315  0.985 -0.000
  3.443 -0.393  0.000
  2.316 -1.199  0.002
  1.066 -0.628 -0.004
 -0.183 -1.474  0.001
 -1.487 -0.758  0.001
 -2.744 -1.319  0.000
 -3.835 -0.560 -0.001
 -3.141  1.085  0.000
 -1.422  0.616  0.000
 -0.322  1.312  0.000
  0.924  0.764  0.001
  2.065  1.570 -0.000
A1A=Aa2[aH]a[a+]a2A1
  2.100 -0.720 -0.384
  2.106  0.735 -0.023
  0.976  1.432  0.179
 -0.294  0.692  0.073
 -1.579  1.115 -0.085
 -2.358 -0.014 -0.130
 -1.577 -1.073 -0.011
 -0.320 -0.682  0.109
  0.947 -1.483  0.268
a1aaa2a(a1)a1aaaaa21
  3.152 -0.697  0.000
  3.152  0.697 -0.000
  1.944  1.395 -0.000
  0.737  0.697 -0.000
  0.737 -0.697  0.000
  1.944 -1.394  0.000
 -0.736 -0.697 -0.000
 -1.944 -1.394 -0.000
 -3.152 -0.697 -0.000
 -3.152  0.697  0.000
 -1.944  1.394  0.001
 -0.736  0.697 -0.001
A1AAa2aaaaa2A[AH2+]1
  2.772 -0.021 -0.227
  1.984 -1.287 -0.465
  0.899 -1.401  0.526
 -0.282 -0.699  0.279
 -1.457 -1.381 -0.001
 -2.618 -0.663 -0.293
 -2.591  0.733 -0.300
 -1.419  1.402 -0.005
 -0.276  0.689  0.292
  1.009  1.419  0.647
  1.977  1.207 -0.453
A1AAa2aa3aaaaa3a2AA1
 -3.535 -0.498 -0.167
 -3.113  0.767  0.540
 -2.083  1.499 -0.157
 -0.828  0.949 -0.100
  0.266  1.685 -0.083
  1.364  0.890 -0.031
  2.737  1.146  0.005
  3.626  0.094  0.054
  3.169 -1.215  0.068
  1.814 -1.482  0.033
  0.910 -0.434 -0.021
 -0.488 -0.375 -0.053
 -1.262 -1.461 -0.040
 -2.574 -1.566 -0.050
a1aaa2Aa3aaaa3AAa2a1
  3.699  0.435 -0.090
  3.490 -0.928 -0.206
  2.199 -1.386 -0.158
  1.099 -0.512  0.021
 -0.172 -1.253 -0.073
 -1.553 -0.696 -0.095
 -2.613 -1.643  0.007
 -3.885 -1.229  0.098
 -3.684  0.539  0.032
 -1.895  0.570 -0.150
 -1.050  2.113 -0.363
  0.445  1.964  0.630
  1.290  0.766  0.228
  2.626  1.254  0.116
A1A[AH+]a2aaaaa2A=A1
  2.089 -0.014  1.010
  1.956  1.351  0.349
  0.971  1.322 -0.748
 -0.207  0.670 -0.340
 -1.365  1.371 -0.043
 -2.519  0.688  0.284
 -2.529 -0.702  0.317
 -1.376 -1.415  0.031
 -0.207 -0.732 -0.292
  1.045 -1.460 -0.585
  2.146 -1.084  0.013
A1=AA2=[AH](A1)AA=A2
  2.355 -0.263 -0.346
  1.328 -1.093 -0.018
  0.001 -0.756  0.223
 -0.011  0.729  0.894
  1.643  1.387 -0.192
 -1.654  1.380 -0.193
 -2.362 -0.272 -0.350
 -1.303 -1.108 -0.021
A1AAA2=A(A1)[AH+]AA2
  2.170 -0.693 -0.390
  2.199  0.629  0.385
  1.028  1.490 -0.083
 -0.257  0.669 -0.034
 -0.288 -0.653  0.038
  0.975 -1.514  0.089
 -1.542 -1.307  0.070
 -2.719  0.009 -0.001
 -1.570  1.367 -0.073
A1A[AH+]2AA[AH+]1AA2
 -0.765  1.315 -0.434
  0.765  1.315 -0.434
  1.255  0.000  0.000
  0.765 -1.034 -0.922
 -0.765 -1.034 -0.922
 -1.255  0.000 -0.000
 -0.765 -0.282  1.356
  0.765 -0.282  1.356
A1AA2AAa3aaaaa3A2=A1
 -3.095  1.156 -0.162
 -3.008 -0.313  0.121
 -1.711 -0.622  0.196
 -1.077 -1.924  0.458
  0.179 -2.031 -0.420
  1.087 -0.853 -0.173
  2.452 -1.005 -0.134
  3.271  0.105  0.046
  2.719  1.379  0.191
  1.346  1.544  0.164
  0.527  0.431 -0.010
 -0.939  0.521 -0.029
 -1.757  1.612 -0.242
A1AAa2aa3AAAAa3a2AA1
 -3.697 -0.721  0.252
 -3.239  0.609  0.841
 -2.450  1.370 -0.233
 -1.004  0.996 -0.140
  0.391  2.091 -0.119
  1.653  0.921 -0.024
  3.019  0.992  0.033
  3.760 -0.131  0.100
  3.188 -1.346  0.112
  1.853 -1.503  0.061
  0.990 -0.304 -0.019
 -0.475 -0.242 -0.071
 -1.333 -1.501 -0.048
 -2.662 -1.237 -0.747
A1A[AH+]2AAA[A@H]2A1
  2.106  0.021  0.307
  1.127 -1.178  0.290
  0.024 -0.745 -0.607
 -1.267 -1.160 -0.060
 -1.785  0.032  0.603
 -1.337  1.097 -0.093
  0.004  0.710 -0.678
  1.130  1.225  0.241
A1AAa2aa3aaaa3aa2AA1
  3.637  0.286 -0.581
  2.729  1.499 -0.632
  1.862  1.587  0.626
  0.624  0.739  0.415
 -0.546  1.333  0.256
 -1.642  0.633  0.070
 -3.349  1.059 -0.176
 -4.028 -0.582 -0.324
 -2.958 -1.381 -0.178
 -1.647 -0.780  0.030
 -0.394 -1.415  0.201
  0.724 -0.632  0.392
  2.072 -1.298  0.576
  2.914 -1.043 -0.676
a1aaa2[a+]aa[a+]a2a1
  2.358 -0.748  0.001
  2.386  0.656  0.000
  1.231  1.374  0.000
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A1A[A@@H]2AA[A@H]2A1
 -1.864 -0.029  0.005
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  0.225  0.740  0.268
  1.562  0.778  0.022
  1.755 -0.673  0.035
  0.330 -0.673 -0.425
 -0.928 -1.228  0.234
A1=AA=A2AA=[A+]AA2A1
 -2.348  0.711 -0.174
 -2.339 -0.653 -0.151
 -1.192 -1.314  0.011
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  1.143 -1.346  0.291
  2.250 -0.753 -0.309
  2.388  0.582 -0.330
  1.290  1.345  0.365
 -0.007  0.692  0.159
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a1[a+]aa2aa[aH+]a2a1
 -2.082 -0.696 -0.014
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 -0.965  1.327  0.054
  0.272  0.686 -0.012
  1.561  1.107 -0.027
  2.357  0.079 -0.099
  1.616 -1.034  0.210
  0.299 -0.721 -0.087
 -0.906 -1.412 -0.083
A1AA[A@@]2(AA1)AAAA2
  2.632  0.037 -0.058
  1.770  1.291 -0.232
  0.535  1.185  0.668
 -0.282 -0.040  0.276
  0.549 -1.312  0.424
  1.805 -1.148 -0.322
 -1.536 -0.130  1.115
 -2.561 -0.052  0.242
 -2.126  0.074 -1.018
 -0.782  0.091 -1.099
A1AAA2(AA1)AAA=[A+]2
 -2.631 -0.190  0.089
 -1.649 -1.349 -0.091
 -0.386 -1.092  0.734
  0.309  0.167  0.221
 -0.672  1.313  0.200
 -2.012  1.096 -0.469
  1.455  0.503  1.092
  2.587 -0.151  0.389
  2.138 -0.240 -1.053
  0.859 -0.058 -1.116
A1Aa2aaaa3aaa(A1)a23
  2.226  1.368  0.489
  2.325  0.002 -0.190
  1.018 -0.728 -0.092
  0.877 -2.077 -0.041
 -0.367 -2.692  0.042
 -1.550 -1.960  0.078
 -1.418 -0.590  0.030
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 -1.379  2.109 -0.052
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  1.158  2.252 -0.163
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A1AA=A2AAAA[A@@H]2A1
 -2.323  0.684  0.502
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  0.032 -0.730 -0.185
  1.280 -1.369 -0.122
  2.378 -0.618  0.085
  2.327  0.710  0.249
  1.065  1.452  0.276
  0.036  0.721 -0.593
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A1AA[a+]2aa[aH]a2AA1
  2.605  0.026  0.173
  1.760  0.979 -0.676
  0.619  1.542  0.170
 -0.556  0.669  0.072
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 -2.643 -0.004  0.078
 -1.824 -1.077 -0.152
 -0.545 -0.618 -0.152
  0.685 -1.458 -0.391
  1.739 -1.133  0.662
A1=AAa2aa3AAAa3aa2A1
 -3.359  0.679  0.039
 -3.278 -0.663  0.034
 -2.113 -1.319  0.008
 -0.924 -0.680 -0.015
  0.267 -1.393 -0.039
  1.476 -0.720 -0.062
  2.759 -1.182 -0.088
  3.579 -0.068  0.311
  2.812  1.084 -0.087
  1.508  0.679 -0.061
  0.332  1.399 -0.037
 -0.890  0.724 -0.013
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A1AAa2a(A1)aa1AAAa21
  3.254 -0.141 -0.047
  2.819  1.130 -0.008
  1.471  1.427  0.033
  0.493  0.307  0.031
  1.039 -0.970 -0.013
  2.393 -1.177 -0.051
 -0.382 -2.029 -0.002
 -1.646 -0.780  0.058
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 -1.995  1.526  0.129
 -0.975  0.386  0.070
A1A[A@@H]2A[A@@H]2A1
 -1.578  0.000 -0.037
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  0.660 -0.771 -0.414
  1.650  0.000  0.461
  0.660  0.771 -0.414
 -0.697  1.172  0.202
[AH+]1AA=a2aaaaa2=A1
  2.514 -0.713 -0.056
  2.446  0.773  0.204
  1.125  1.479  0.018
 -0.015  0.759 -0.059
 -1.333  1.394 -0.109
 -2.444  0.619 -0.029
 -2.380 -0.783  0.108
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  0.045 -0.723 -0.041
  1.249 -1.347 -0.146
A1AAA2(A1)AAA[AH2+]2
  2.313 -0.625  0.651
  2.396  0.023 -0.755
  0.926  0.094 -1.228
  0.073  0.079  0.038
  1.017 -0.009  1.240
 -1.068 -1.359  0.022
 -2.609 -0.419 -0.387
 -2.245  0.932  0.298
 -0.806  1.280  0.119
a1aaa2AAAa3aaaa3a2a1
  2.653 -1.555 -0.346
  3.304 -0.349 -0.141
  2.586  0.780  0.177
  1.186  0.727  0.293
  0.484  1.957  0.663
 -0.663  2.411  0.158
 -1.373  1.691 -0.904
 -1.732  0.329 -0.382
 -2.984 -0.195 -0.240
 -2.844 -1.427  0.323
 -1.579 -1.665  0.516
 -0.855 -0.600  0.069
  0.536 -0.486  0.057
  1.280 -1.623 -0.247
a1aaa2aaa3=AAAa3a2a1
  2.601  1.475 -0.000
  3.223  0.235 -0.000
  2.472 -0.921 -0.001
  1.075 -0.847  0.001
  0.338 -1.991 -0.000
 -0.972 -1.964  0.000
 -1.681 -0.675 -0.000
 -2.948 -0.360 -0.000
 -3.047  1.039 -0.000
 -1.793  1.536  0.000
 -0.939  0.496  0.000
  0.452  0.411  0.000
  1.221  1.564  0.000
a1aaa2AAa3aaaa3Aa2a1
 -3.326  1.053 -0.216
 -3.484 -0.274 -0.585
 -2.429 -1.150 -0.482
 -1.169 -0.752 -0.008
 -0.188 -1.904  0.013
  1.077 -1.656  0.801
  1.876 -0.573  0.232
  3.071 -0.652 -0.390
  3.438  0.559 -0.735
  2.497  1.439 -0.350
  1.522  0.727  0.251
  0.246  1.150  0.862
 -1.025  0.568  0.356
 -2.100  1.468  0.248
A1=AA[A@H]2A[A@H]2A1
  1.479  0.691  0.196
  1.486 -0.656  0.192
  0.352 -1.443 -0.105
 -0.974 -0.787 -0.410
 -1.586 -0.033  0.639
 -1.023  0.752 -0.414
  0.266  1.479 -0.097
a1aa2A=a3aaaaa3Aa2a1
 -3.784  0.624 -0.001
 -3.144 -1.042  0.000
 -1.412 -0.651  0.000
 -0.304 -1.361  0.000
  0.890 -0.772  0.000
  2.053 -1.566  0.000
  3.275 -0.964 -0.001
  3.355  0.436  0.000
  2.231  1.183  0.000
  0.997  0.594  0.000
 -0.101  1.374  0.001
 -1.398  0.767  0.000
 -2.653  1.384  0.000
a1a[a+]a2[a+]aaaa2a1
  2.379  0.691 -0.001
  2.315 -0.709 -0.002
  1.162 -1.425  0.004
  0.000 -0.686 -0.001
 -1.162 -1.425 -0.001
 -2.315 -0.709 -0.001
 -2.379  0.691  0.001
 -1.227  1.421  0.001
  0.000  0.730 -0.000
  1.227  1.420  0.000
a1aa2A=AAa3aaaa3a2a1
  3.378 -0.433  0.164
  2.773  0.736 -0.103
  1.324  0.747 -0.234
  0.556  1.966 -0.572
 -0.618  2.269 -0.125
 -1.312  1.484  0.897
 -1.593  0.103  0.367
 -2.741 -0.491  0.229
 -2.567 -1.663 -0.277
 -1.293 -1.877 -0.483
 -0.635 -0.767 -0.069
  0.716 -0.490 -0.040
  2.018 -1.581  0.250
a1aaa2aa[aH+]a2[a+]1
  2.046  0.694 -0.014
  2.111 -0.623  0.050
  1.005 -1.364  0.054
 -0.233 -0.711 -0.012
 -1.636 -1.144 -0.031
 -2.387 -0.018 -0.105
 -1.562  1.051  0.214
 -0.254  0.693 -0.078
  0.907  1.420 -0.080
A1AAa2[a+]aa[a+]a2A1
  2.413 -0.660 -0.386
  2.412  0.666  0.384
  1.218  1.493 -0.086
 -0.048  0.678 -0.030
 -1.219  1.349 -0.052
 -2.380  0.688 -0.033
 -2.369 -0.699  0.028
 -1.203 -1.346  0.057
 -0.047 -0.678  0.032
  1.221 -1.490  0.085
A1=AA=A2AA=A[A@H]2A1
  2.186  0.310  0.215
  1.973 -0.989  0.030
  0.764 -1.579 -0.037
 -0.299 -0.848 -0.123
 -2.000 -0.958  0.069
 -2.424  0.769  0.175
 -1.298  1.441 -0.030
 -0.111  0.638 -0.355
  1.209  1.220  0.055
A1A[A@H]2AA[A@@H]1A2
 -0.977 -1.061  0.511
 -1.350  0.438  0.611
 -0.257  1.147 -0.251
  1.041  0.907  0.536
  1.339 -0.445  0.405
  0.281 -1.075 -0.412
 -0.075  0.092 -1.403
a1aa2Aa3aaaaa3=Aa2a1
 -3.768  0.662 -0.001
 -3.171 -1.021  0.000
 -1.432 -0.671  0.001
 -0.275 -1.439  0.002
  0.920 -0.804  0.000
  2.066 -1.535 -0.004
  3.291 -0.911  0.001
  3.357  0.506  0.001
  2.211  1.229  0.000
  0.959  0.568  0.000
 -0.142  1.296  0.000
 -1.382  0.738  0.000
 -2.629  1.384 -0.001
A1AA[A@@]2(A1)A=AAA2
 -2.265 -0.729 -0.257
 -2.219  0.598  0.348
 -0.961  0.886  0.725
 -0.001  0.012 -0.031
 -0.868 -0.911 -0.899
  0.955  0.815 -0.868
  2.207  0.518 -0.470
  2.258 -0.394  0.535
  0.894 -0.796  0.913
[AH2+]1AA2AAA(A1)AA2
 -1.747 -0.192  0.042
 -0.963 -1.361  0.516
  0.459 -1.307 -0.055
  1.361 -0.601  0.959
  1.261  0.905  0.850
  0.128  1.381 -0.048
 -1.226  1.090  0.597
  0.159  0.774 -1.437
  0.565 -0.686 -1.423
a1aaa2[aH]aa[aH]a2a1
  2.394  0.701  0.054
  2.404 -0.681  0.054
  1.214 -1.387 -0.007
  0.012 -0.704 -0.056
 -1.208 -1.392 -0.110
 -2.400 -0.675  0.121
 -2.386  0.687  0.115
 -1.225  1.368 -0.115
  0.001  0.693 -0.057
  1.195  1.391 -0.002
A1[AH2+]Aa2aaaaa2AA1
 -2.879 -0.003  0.174
 -2.066  1.155  0.593
 -0.962  1.495 -0.324
  0.270  0.647 -0.154
  1.467  1.368 -0.208
  2.683  0.749 -0.039
  2.714 -0.612  0.197
  1.535 -1.322  0.242
  0.294 -0.704  0.034
 -0.881 -1.645  0.027
 -2.178 -1.130 -0.539
A1=AA2AAA[A@@H]2A=A1
 -2.151  0.648  0.012
 -1.008  1.412  0.230
  0.168  0.729  0.128
  1.442  1.186 -0.427
  2.487  0.118 -0.014
  1.636 -1.182 -0.022
  0.286 -0.688  0.528
 -0.861 -1.444 -0.094
 -1.999 -0.780 -0.345
A1A=Aa2[a+]a[aH]a2A1
 -2.042 -0.681 -0.001
 -2.084  0.644 -0.001
 -0.969  1.366  0.000
  0.266  0.696  0.001
  1.563  1.090  0.002
  2.334  0.042 -0.004
  1.577 -1.093  0.001
  0.260 -0.709  0.001
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a1aaa2AAa3aaaaa3a2a1
  2.795 -1.587 -0.000
  3.481 -0.383  0.000
  2.796  0.814 -0.000
  1.406  0.825 -0.000
  0.746  2.004  0.000
 -0.596  2.089  0.001
 -1.410  0.874 -0.000
 -2.814  0.902 -0.000
 -3.466 -0.257 -0.001
 -2.815 -1.414 -0.001
 -1.489 -1.486  0.003
 -0.760 -0.381 -0.001
  0.714 -0.395 -0.000
  1.417 -1.599 -0.001
A1A=A2Aa3aaaaa3AA2A1
  3.604  0.066  0.001
  2.726  1.110  0.000
  1.494  0.650 -0.000
  0.310  1.359 -0.001
 -0.911  0.706 -0.001
 -2.105  1.413  0.000
 -3.306  0.733  0.001
 -3.333 -0.653  0.001
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  0.342 -1.427 -0.001
  1.496 -0.724 -0.000
  2.779 -1.155  0.001
A1AA=A2AA[AH2+]AA2A1
  2.558 -0.285  0.455
  2.413  1.001 -0.364
  1.029  1.558 -0.150
 -0.039  0.721  0.019
 -1.632  1.443  0.251
 -2.671  0.101 -0.383
 -2.223 -1.144  0.278
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  0.139 -0.643 -0.005
  1.369 -1.170  0.196
A1AA[A@H]2AA[A@H]2A1
 -1.778  0.879  0.056
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 -0.794 -1.437  0.246
  0.553 -0.833  0.468
  1.615 -0.779 -0.607
  1.996  0.605 -0.100
  0.647  0.686  0.580
 -0.391  1.450 -0.239
A1AAA2=AAA[A@@H]2AA1
 -2.249 -0.181 -0.599
 -2.045  0.829  0.523
 -0.823  1.732  0.224
  0.392  0.842  0.068
  1.451  1.116 -0.648
  2.442 -0.030 -0.596
  2.064 -0.774  0.714
  0.537 -0.509  0.744
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 -1.627 -1.532 -0.231
a1aaa2aaa3AAA=a3a2a1
 -2.631  1.464  0.000
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  0.966 -1.901  0.000
  1.647 -0.722  0.000
  3.080 -0.394  0.000
  3.091  1.122 -0.001
  1.818  1.499  0.000
  0.980  0.475  0.000
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A1AAAAAAAAAAAAAAAAA1
  3.719  0.286  0.391
  3.621 -0.982 -0.363
  2.795 -1.977  0.455
  1.722 -2.477 -0.347
  0.937 -3.483  0.295
 -0.437 -3.562 -0.373
 -1.315 -2.610  0.231
 -2.651 -2.649 -0.276
 -3.456 -1.491  0.318
 -2.993 -0.257 -0.235
 -3.591  0.902  0.350
 -3.047  2.157 -0.336
 -1.887  2.615  0.362
 -0.988  3.379 -0.445
  0.352  3.522  0.281
  1.340  2.733 -0.384
  2.451  2.377  0.441
  3.433  1.525 -0.365
A1AA=a2[aH][aH]aa2A1
 -2.155  0.584 -0.004
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 -0.857 -1.376 -0.000
  0.285 -0.707  0.001
  1.602 -1.081  0.003
  2.391  0.077 -0.003
  1.571  1.167 -0.003
  0.252  0.715  0.003
 -1.055  1.373  0.006
A1A[A@@H]2AA[A@H]1A2
  1.037 -1.011  0.505
  1.356  0.502  0.562
  0.224  1.162 -0.286
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  0.021  0.068 -1.395
A1AAa2aa3aaaaa3a2A1
 -2.984 -1.197  0.414
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 -2.791  1.160  0.022
 -1.316  0.904  0.014
  0.010  2.078  0.037
  1.372  0.941  0.008
  2.686  1.059  0.008
  3.451 -0.014 -0.017
  2.933 -1.229 -0.043
  1.627 -1.439 -0.041
  0.746 -0.322 -0.019
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A1AAa2[a+]a[aH]a2A1
  2.078  0.693 -0.001
  2.127 -0.650 -0.000
  0.995 -1.386 -0.000
 -0.292 -0.688  0.001
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 -1.591  1.089  0.001
 -0.288  0.701  0.001
  0.915  1.369 -0.000
A1A=AA2=A(A1)A=AAA2
  2.378 -0.636 -0.004
  2.287  0.718  0.001
  1.156  1.357  0.001
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  1.263 -1.401  0.002
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 -2.321 -0.712 -0.001
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 -1.188  1.364 -0.000
a1aaa2aa3=AAAa3a2a1
  2.715  1.186 -0.000
  3.244 -0.093 -0.001
  2.386 -1.179 -0.000
  1.027 -0.968  0.001
 -0.387 -2.041 -0.000
 -1.648 -0.779 -0.000
 -3.010 -0.614 -0.000
 -3.298  0.870  0.002
 -1.908  1.519 -0.004
 -0.939  0.389  0.001
  0.463  0.310  0.001
  1.356  1.395  0.001
A1AAA2=AAA[A@@H]2A1
 -1.904  1.298  0.262
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 -1.506 -1.404  0.138
  0.161 -0.815  0.065
  1.249 -1.516  0.009
  2.405 -0.615 -0.061
  1.876  0.757 -0.042
  0.480  0.630  0.050
 -0.440  1.599  0.126
A1AA[A@]2(A1)A=AAA2
 -2.268  0.703  0.281
 -2.216 -0.628 -0.317
 -0.958 -0.907 -0.702
 -0.000 -0.020  0.042
 -0.868  0.901  0.910
  0.879  0.768 -0.889
  2.160  0.460 -0.613
  2.300 -0.443  0.393
  0.974 -0.837  0.897
A1A=Aa2aaaaa2[AH+]1
  2.284  0.719  0.458
  2.393 -0.728  0.059
  1.284 -1.416 -0.210
 -0.006 -0.694 -0.106
 -1.204 -1.386  0.027
 -2.393 -0.680  0.129
 -2.380  0.707  0.093
 -1.187  1.394 -0.034
  0.003  0.702 -0.139
  1.210  1.386 -0.281
A1Aa2aaa3aaaaa3a2A1
 -3.207 -1.021  0.002
 -2.992  0.303 -0.001
 -1.677  0.632 -0.001
 -1.064  1.898  0.000
  0.287  2.027  0.000
  1.107  0.885  0.000
  2.504  0.993  0.001
  3.277 -0.158  0.000
  2.669 -1.427 -0.001
  1.318 -1.550 -0.000
  0.504 -0.401  0.000
 -0.891 -0.499 -0.000
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A1=AAa2aaaaa2[AH+]1
 -2.359  0.662 -0.145
 -2.455 -0.679 -0.155
 -1.229 -1.467  0.140
  0.042 -0.708  0.075
  1.265 -1.374  0.014
  2.434 -0.648 -0.068
  2.381  0.746 -0.076
  1.160  1.406 -0.009
 -0.019  0.689  0.071
 -1.221  1.377  0.153
A1A[AH2+]AA[AH2+]A1
  1.134 -1.177  0.153
  1.628  0.166 -0.137
  0.741  1.211  0.439
 -0.387  1.423 -0.442
 -1.609  0.591 -0.014
 -1.238 -0.791  0.447
 -0.266 -1.420 -0.447
A1AAAAAa2aaaa2AAAA1
  2.784 -0.782 -0.663
  2.926  0.411  0.284
  2.857  1.711 -0.520
  1.570  2.460 -0.171
  0.361  1.605 -0.557
 -0.378  1.167  0.708
 -1.714  0.579  0.332
 -2.941  1.322  0.512
 -4.118  0.682  0.132
 -3.565 -0.856 -0.441
 -1.814 -0.657 -0.184
 -0.709 -1.639 -0.475
  0.473 -1.364  0.457
  1.424 -2.562  0.444
  2.845 -2.082  0.142
A1AAa2aa3AAAa3aa2A1
  3.354  0.664  0.352
  3.277 -0.676 -0.391
  2.097 -1.359  0.034
  0.927 -0.666  0.029
 -0.265 -1.382  0.081
 -1.478 -0.717  0.086
 -2.763 -1.176  0.132
 -3.581 -0.072 -0.299
 -2.807  1.088  0.053
 -1.504  0.675  0.041
 -0.317  1.383 -0.012
  0.898  0.716 -0.020
  2.168  1.526 -0.088
a1[aH]a2aaa[a+]a2a1
  2.339 -0.071  0.001
  1.613  1.078  0.001
  0.281  0.719 -0.005
 -0.925  1.435  0.001
 -2.118  0.710  0.001
 -2.068 -0.680  0.000
 -0.917 -1.408  0.000
  0.252 -0.683  0.000
  1.542 -1.101  0.000
A1AA[A@@]2(AAAA2)A1
 -2.183 -0.855 -0.331
 -2.336  0.600  0.182
 -1.002  0.960  0.702
 -0.006  0.118  0.040
  0.807 -0.686  1.074
  2.204 -0.713  0.412
  2.247  0.463 -0.467
  1.011  0.943 -0.701
 -0.744 -0.833 -0.914
a1aaa2AA=A3AAA3a2a1
 -2.344  1.537  0.002
 -3.004  0.306 -0.004
 -2.292 -0.859  0.001
 -0.892 -0.817  0.001
 -0.115 -2.069  0.001
  1.301 -1.941 -0.000
  1.891 -0.688 -0.000
  3.334  0.337 -0.001
  2.126  1.695 -0.000
  1.182  0.504 -0.000
 -0.224  0.408  0.001
 -0.959  1.590  0.001
A1=AAA2=A(A1)AA=AA2
  2.377 -0.789 -0.080
  2.385  0.558 -0.073
  1.266  1.273  0.006
  0.066  0.678  0.082
 -0.048 -0.666  0.081
  1.132 -1.461 -0.001
 -1.254 -1.280  0.156
 -2.371 -0.605 -0.165
 -2.392  0.750 -0.177
 -1.165  1.546  0.170
a1aaa2[aH]aa[a+]2a1
 -2.094 -0.683  0.004
 -2.119  0.710 -0.001
 -0.918  1.393 -0.001
  0.274  0.671 -0.000
  1.591  1.086  0.001
  2.373 -0.054  0.001
  1.534 -1.117 -0.000
  0.258 -0.666 -0.001
 -0.899 -1.336 -0.002
A1AA[A@H]2AAAA=A2A1
  2.369 -0.558 -0.075
  2.210  0.738 -0.389
  1.045  1.415 -0.178
 -0.072  0.717  0.548
 -1.344  1.368  0.210
 -2.369  0.572 -0.170
 -2.221 -0.756 -0.282
 -0.989 -1.403 -0.154
  0.053 -0.758  0.226
  1.315 -1.332  0.268
A1=Aa2aaa[aH]a2=AA1
  2.421  0.670 -0.003
  1.261  1.379  0.000
  0.031  0.706  0.001
 -1.236  1.438  0.004
 -2.431  0.690 -0.002
 -2.388 -0.663 -0.004
 -1.223 -1.352 -0.002
 -0.008 -0.708  0.004
  1.179 -1.422  0.006
  2.396 -0.737 -0.005
A1AA[A@@H]2AAA=A2A1
 -2.113  0.649  0.442
 -2.090 -0.807 -0.020
 -0.740 -1.461  0.288
  0.340 -0.761 -0.542
  1.751 -1.135 -0.070
  2.337  0.167  0.301
  1.354  1.150  0.178
  0.239  0.725 -0.232
 -1.075  1.469 -0.342
a1aaa2aa3aaaa3aa2a1
  3.292 -0.852 -0.002
  3.305  0.473 -0.004
  2.215  1.200 -0.003
  1.002  0.615  0.001
 -0.165  1.371  0.002
 -1.422  0.743  0.005
 -2.646  1.313  0.006
 -3.746  0.615 -0.008
 -3.182 -1.027 -0.003
 -1.440 -0.679  0.002
 -0.307 -1.438  0.006
  0.939 -0.803  0.003
  2.153 -1.532  0.001
A1A=AA2=A(A1)AAA=A2
  2.400  0.728 -0.001
  2.449 -0.743 -0.000
  1.250 -1.455  0.000
 -0.002 -0.697  0.001
  0.031  0.700  0.000
  1.221  1.375 -0.001
 -1.246  1.421  0.001
 -2.398  0.721  0.001
 -2.407 -0.674 -0.003
 -1.300 -1.377  0.002
A1[AH2+]Aa2aaaaa2A1
  2.400  0.644  0.393
  2.377 -0.618 -0.375
  1.261 -1.461  0.089
 -0.025 -0.683  0.035
 -1.243 -1.371  0.059
 -2.377 -0.676  0.019
 -2.354  0.646 -0.042
 -1.214  1.321 -0.073
 -0.046  0.693 -0.033
  1.223  1.501 -0.074
A1AA[A@]2(A1)AA=AA2
 -2.192  0.554 -0.603
 -2.273 -0.412  0.324
 -1.085 -0.848  0.775
  0.002 -0.089  0.074
 -0.732  0.868 -0.867
  0.911 -0.941 -0.622
  2.196 -0.350 -0.529
  2.268  0.555  0.391
  0.906  0.667  1.057
A1AAAAAAAAAAAAAAAA1
 -2.071  2.505  0.351
 -2.882  1.529 -0.503
 -3.374  0.373  0.371
 -3.366 -0.922 -0.443
 -2.860 -2.071  0.431
 -1.743 -2.817 -0.302
 -0.678 -3.256  0.705
  0.672 -3.271  0.034
  1.381 -2.136 -0.072
  2.678 -2.226 -0.717
  3.559 -1.065 -0.250
  2.719 -0.007  0.282
  3.167  1.252  0.151
  2.344  2.402  0.672
  1.364  2.858 -0.410
  0.183  3.579  0.242
 -1.096  3.276 -0.542
A1=AA2AAA[A@H]2A=A1
  2.152 -0.645 -0.013
  1.009 -1.410 -0.229
 -0.168 -0.727 -0.128
 -1.442 -1.185  0.428
 -2.487 -0.118  0.015
 -1.637  1.183  0.019
 -0.287  0.689 -0.531
  0.861  1.432  0.103
  1.999  0.784  0.339
A1AAa2aaa3aaaa3a2A1
  2.737 -1.328 -0.394
  3.254 -0.126  0.406
  2.493  1.117 -0.050
  1.009  0.870 -0.027
  0.147  1.994 -0.052
 -1.158  1.841 -0.037
 -1.703  0.614 -0.008
 -2.963  0.215  0.003
 -3.000 -1.135  0.036
 -1.700 -1.593  0.046
 -0.896 -0.493  0.017
  0.473 -0.362  0.011
  1.304 -1.617  0.049
a1aaa2[a-]a[a+]a2a1
 -2.118 -0.692  0.001
 -2.117  0.695 -0.000
 -0.928  1.393 -0.001
  0.280  0.701 -0.002
  1.594  1.089  0.003
  2.356 -0.003 -0.002
  1.589 -1.088 -0.000
  0.278 -0.703 -0.000
 -0.931 -1.392  0.001
A1AAA2=AAAA[A@H]2A1
  2.442 -0.782  0.041
  2.417  0.702 -0.330
  1.310  1.407  0.460
 -0.000  0.684  0.197
 -1.025  1.388 -0.185
 -2.369  0.786 -0.482
 -2.522 -0.520  0.328
 -1.348 -1.431 -0.032
 -0.031 -0.804  0.393
  1.126 -1.430 -0.391
a1aaa2aaa3aaaa3a2a1
  2.672 -1.440  0.000
  3.264 -0.183  0.001
  2.492  0.958  0.001
  1.102  0.850  0.000
  0.236  2.036  0.000
 -1.063  1.903  0.000
 -1.689  0.657 -0.001
 -3.001  0.273 -0.001
 -3.024 -1.045  0.004
 -1.822 -1.506 -0.002
 -0.963 -0.506 -0.001
  0.501 -0.429 -0.001
  1.301 -1.570 -0.001
[AH2+]1AAa2aaaaa2A1
  2.404  0.610  0.366
  2.414 -0.657 -0.389
  1.232 -1.509  0.074
 -0.035 -0.694  0.036
 -1.251 -1.359  0.074
 -2.436 -0.650  0.044
 -2.409  0.730 -0.024
 -1.199  1.394 -0.063
 -0.009  0.683 -0.035
  1.286  1.451 -0.084
A1AAA2AAA[A@@H]2AA1
 -2.573 -0.296  0.426
 -1.898 -1.476 -0.229
 -0.442 -1.505  0.009
  0.559 -0.655 -0.027
  1.934 -1.041  0.355
  2.858  0.164  0.184
  1.944  1.342 -0.172
  0.584  0.719 -0.549
 -0.699  1.732  0.231
 -2.268  1.015 -0.231
A1AAA2=[A+](A1)AAA2
 -2.165 -0.633  0.382
 -2.154  0.703 -0.369
 -0.940  1.515  0.089
  0.292  0.627  0.035
  0.246 -0.661 -0.043
 -0.978 -1.474 -0.099
  1.606 -1.223 -0.067
  2.522  0.013  0.006
  1.568  1.130  0.063
A1AAA2(A1)AAA=[A+]2
 -2.239  0.756  0.291
 -2.312 -0.646 -0.365
 -0.867 -0.921 -0.835
  0.041 -0.048  0.036
 -0.861  0.733  1.001
  1.042 -0.886  0.790
  2.246 -0.426  0.378
  2.090  0.588 -0.528
  0.858  0.846 -0.769
a1aaa2aa3aaaaa3a2a1
  2.923 -1.229 -0.001
  3.328  0.100 -0.000
  2.475  1.095 -0.000
  1.152  0.876 -0.000
  0.089  1.669  0.000
 -1.076  0.897  0.000
 -2.401  1.240  0.001
 -3.343  0.230  0.000
 -2.950 -1.038 -0.000
 -1.704 -1.356 -0.001
 -0.746 -0.430 -0.001
  0.661 -0.506 -0.001
  1.593 -1.551  0.003
a1aaa2a(a1)AAA12AA1
  2.774  0.104 -0.002
  2.174  1.366 -0.002
  0.779  1.465  0.005
  0.013  0.326 -0.000
  0.606 -0.935  0.000
  1.998 -1.032 -0.000
 -0.374 -1.928  0.001
 -1.619 -1.417  0.001
 -1.474  0.083 -0.000
 -2.436  0.983  0.764
 -2.436  0.982 -0.767
A1AA[A@H]2A[A@H]2A1
  1.335  0.616  0.492
  1.509 -0.676 -0.191
  0.265 -1.531  0.058
 -0.985 -0.753 -0.359
 -1.613  0.106  0.722
 -0.922  0.766 -0.464
  0.412  1.471 -0.261
[AH2+]1AAa2aaaa2AA1
  2.598  0.030 -0.195
  1.811  0.922  0.673
  0.690  1.571 -0.130
 -0.572  0.716 -0.055
 -1.787  1.327 -0.205
 -2.933 -0.028 -0.066
 -1.749 -1.332  0.187
 -0.551 -0.669  0.153
  0.731 -1.470  0.344
  1.763 -1.070 -0.705
a1aaa2[aH]a[a+]a2a1
  2.101  0.717 -0.000
  2.125 -0.672 -0.000
  0.951 -1.390 -0.002
 -0.267 -0.719  0.005
 -1.583 -1.125 -0.001
 -2.361  0.041 -0.000
 -1.590  1.071 -0.000
 -0.293  0.686 -0.001
  0.916  1.393 -0.000
A1A=A2AAa3aaaa3A2A1
 -2.740 -1.405 -0.001
 -2.774 -0.005 -0.001
 -1.551  0.444 -0.001
 -1.058  1.741 -0.001
  0.262  1.990  0.000
  1.225  0.866  0.000
  2.679  0.914  0.000
  3.346 -0.251  0.000
  2.044 -1.467 -0.001
  0.678 -0.415  0.000
 -0.681 -0.627  0.005
 -1.430 -1.780 -0.001
A1=A[A@H]2AAAA2=AA1
  2.132  0.568 -0.178
  1.109  1.352  0.180
 -0.192  0.697  0.556
 -1.334  1.357 -0.241
 -2.319  0.180 -0.446
 -1.709 -0.974  0.222
 -0.372 -0.777  0.211
  0.706 -1.508 -0.088
  1.976 -0.897 -0.217
A1AA=A2AAAA[A@H]2A1
 -2.323  0.684 -0.502
 -2.425 -0.793 -0.098
 -1.050 -1.398 -0.112
  0.032 -0.730  0.185
  1.280 -1.369  0.123
  2.378 -0.618 -0.085
  2.327  0.710 -0.250
  1.065  1.452 -0.276
  0.036  0.721  0.593
 -1.322  1.338  0.424
A1AAa2aa3AAAAa3a2A1
 -3.039  0.816 -0.025
 -3.361 -0.485  0.005
 -2.423 -1.466  0.028
 -1.030 -1.013  0.018
  0.142 -1.673  0.035
  1.120 -0.798  0.017
  2.845 -1.179  0.042
  3.493  0.450 -0.427
  2.795  1.510  0.430
  1.367  1.722 -0.059
  0.602  0.475 -0.019
 -0.746  0.356 -0.015
 -1.769  1.280 -0.036
A1AA[A+]2=A(AAA2)A1
 -2.406  0.058 -0.416
 -1.960 -1.147  0.421
 -0.607 -1.634 -0.078
  0.406 -0.573 -0.030
  0.208  0.712  0.023
  1.379  1.444  0.041
  2.520  0.523  0.007
  1.854 -0.862 -0.038
 -1.392  1.481  0.067
A1AA2AA3AA1AA(A2)A3
 -1.859 -0.821 -0.043
 -1.914  0.670  0.060
 -0.652  1.327  0.545
  0.124  0.589  1.593
  1.125 -0.439  1.116
  0.409 -1.711  0.653
 -0.536 -1.371 -0.473
  0.121 -0.608 -1.603
  1.005  0.539 -1.151
  0.210  1.737 -0.649
  1.967  0.088 -0.048
A1[A+]=Aa2aaaaa2AA1
 -2.378 -0.051 -0.845
 -2.245  1.179  0.014
 -1.026  1.442  0.467
  0.213  0.686  0.228
  1.388  1.419  0.001
  2.580  0.773 -0.230
  2.629 -0.611 -0.239
  1.484 -1.344 -0.018
  0.265 -0.706  0.219
 -0.843 -1.508  0.444
 -2.063 -1.281 -0.039
A1=Aa2a[aH]aaa2=AA1
 -2.385  0.736 -0.005
 -1.217  1.429  0.007
  0.009  0.730  0.004
  1.233  1.382 -0.001
  2.366  0.666 -0.004
  2.378 -0.691 -0.001
  1.241 -1.418  0.004
 -0.001 -0.740  0.001
 -1.218 -1.413 -0.000
 -2.402 -0.679 -0.003
A1AAA2=AAA[A@H]2AA1
 -2.440 -0.305  0.351
 -1.899  1.113  0.404
 -0.866  1.421 -0.661
  0.449  0.770 -0.391
  1.436  1.267  0.307
  2.518  0.239  0.554
  1.829 -1.118  0.256
  0.788 -0.679 -0.777
 -0.518 -1.414 -0.667
 -1.298 -1.294  0.625
A1A=AA2=A(A1)AA=AA2
 -2.410  0.575 -0.067
 -2.346 -0.783 -0.069
 -1.159 -1.421 -0.000
  0.035 -0.674  0.075
 -0.038  0.703  0.077
 -1.293  1.322  0.005
  1.210  1.539  0.159
  2.417  0.702 -0.166
  2.356 -0.650 -0.159
  1.224 -1.310  0.144
A1AAAAAAA=AAAAAAAA1
  2.462  2.321 -0.497
  3.399  1.238  0.044
  2.925 -0.079 -0.437
  3.064 -1.121  0.432
  2.540 -2.477  0.032
  1.156 -2.608  0.560
  0.177 -2.262 -0.333
 -1.186 -2.053  0.174
 -2.164 -1.721 -0.666
 -3.550 -1.457 -0.138
 -3.833  0.047 -0.186
 -2.776  0.759  0.511
 -2.264  1.842 -0.095
 -1.160  2.624  0.570
  0.018  2.616 -0.279
  1.191  2.336  0.312
A1=AAa2a[aH]aa2A=A1
 -2.503 -0.003  0.000
 -1.952  1.252 -0.001
 -0.595  1.634  0.000
  0.572  0.741  0.000
  1.875  1.120  0.000
  2.653  0.006  0.001
  1.888 -1.117 -0.004
  0.570 -0.737  0.001
 -0.589 -1.629  0.001
 -1.923 -1.267  0.001
a1aaa2AA3(AA3)Aa2a1
  2.866  0.692 -0.001
  2.866 -0.692  0.000
  1.675 -1.391  0.000
  0.459 -0.704  0.001
 -0.929 -1.204  0.001
 -1.834 -0.000  0.000
 -3.155 -0.000  0.764
 -3.154 -0.000 -0.766
 -0.929  1.204  0.001
  0.459  0.704  0.000
  1.675  1.391  0.000
A1Aa2aaaa2a2aaaa2A1
  0.974 -2.491 -0.165
  1.313 -1.066 -1.279
  1.519  0.190 -0.493
  2.619  0.829 -0.222
  2.336  1.937  0.376
  1.037  2.041  0.531
  0.503  0.910  0.028
 -0.800  0.413  0.034
 -2.314  1.173 -0.474
 -3.383 -0.226 -0.167
 -2.510 -1.145  0.307
 -1.153 -0.815  0.447
 -0.143 -1.744  1.071
A1AA=A2AAA[A@@H]2A1
 -1.926  0.698  0.598
 -2.203 -0.694  0.009
 -0.886 -1.446  0.027
  0.193 -0.760 -0.205
  1.636 -1.185 -0.036
  2.411  0.039  0.267
  1.471  1.188  0.268
  0.293  0.700 -0.597
 -0.985  1.462 -0.331
A1AAAAAAAA=AAAAAAA1
  3.406  0.369 -0.154
  2.821  1.598  0.491
  1.752  2.196 -0.426
  0.874  3.159  0.374
 -0.575  2.799  0.177
 -0.909  1.777 -0.623
 -2.325  1.488 -0.766
 -2.890  1.028  0.580
 -3.688 -0.236  0.384
 -3.079 -1.353  0.072
 -1.580 -1.374 -0.092
 -1.046 -2.760  0.277
  0.204 -3.062 -0.550
  1.452 -2.775  0.287
  2.398 -1.870 -0.503
  3.187 -0.986  0.467
A1AAA2=A(AA1)AA=AA2
  2.773 -0.011 -0.333
  1.970  1.265 -0.500
  0.974  1.437  0.651
 -0.288  0.675  0.311
 -0.292 -0.662  0.318
  0.963 -1.431  0.669
  1.960 -1.283 -0.483
 -1.484 -1.358 -0.005
 -2.584 -0.653 -0.315
 -2.564  0.664 -0.311
 -1.430  1.353 -0.005
A1=[A+]Aa2aaaaa2AA1
 -2.661  0.041 -0.358
 -2.153 -1.162 -0.470
 -1.009 -1.432  0.445
  0.230 -0.632  0.196
  1.410 -1.382  0.121
  2.631 -0.780 -0.073
  2.702  0.596 -0.192
  1.545  1.337 -0.129
  0.302  0.726  0.048
 -0.879  1.660  0.013
 -2.122  1.028  0.401
A1AA[A@@H]2AAAAA2A1
  2.438  0.749 -0.284
  2.473 -0.697  0.203
  1.215 -1.417 -0.288
 -0.014 -0.769  0.353
 -1.269 -1.414 -0.243
 -2.505 -0.658  0.254
 -2.366  0.750 -0.133
 -1.157  1.320 -0.200
 -0.015  0.671  0.110
  1.204  1.467  0.229
a1aaa2[aH]a[aH]a2a1
  2.152 -0.691 -0.126
  2.152  0.691 -0.126
  0.960  1.375 -0.027
 -0.260  0.692  0.074
 -1.525  1.339  0.179
 -2.650 -0.000 -0.196
 -1.525 -1.339  0.179
 -0.260 -0.692  0.074
  0.960 -1.375 -0.027
A1AAa2aaa3AAAa3a2A1
 -2.589  1.434 -0.352
 -3.245  0.252  0.373
 -2.568 -1.037 -0.100
 -1.070 -0.875 -0.043
 -0.276 -2.011 -0.064
  1.100 -1.904 -0.018
  1.697 -0.655  0.049
  3.008 -0.280  0.102
  3.023  1.116 -0.252
  1.719  1.582  0.141
  0.905  0.487  0.072
 -0.483  0.376  0.028
 -1.224  1.516  0.061
A1=Aa2aa3AAAa3a2AA1
 -3.217 -0.134  0.049
 -2.384 -1.155  0.052
 -1.071 -0.959  0.013
  0.345 -2.027  0.003
  1.618 -0.787 -0.059
  3.112 -0.603 -0.099
  3.331  0.875  0.299
  1.995  1.514 -0.128
  0.962  0.384 -0.072
 -0.508  0.324 -0.032
 -1.433  1.415 -0.034
 -2.753  1.151  0.007
A1AAAa2aaa[a+]a2AA1
 -1.821 -0.529 -1.181
 -2.734  0.445 -0.470
 -2.067  1.077  0.754
 -0.760  1.732  0.326
  0.409  0.784  0.190
  1.598  1.442 -0.231
  2.769  0.726 -0.427
  2.759 -0.644 -0.205
  1.646 -1.314  0.206
  0.498 -0.566  0.395
 -0.625 -1.459  0.861
 -1.667 -1.693 -0.214
A1A[AH+]2AA[AH+]1A2
 -1.185 -0.773  0.502
 -1.186  0.773  0.502
 -0.000  1.134 -0.339
  1.185  0.773  0.503
  1.186 -0.773  0.502
  0.000 -1.134 -0.339
  0.000 -0.000 -1.330
A1A[A@H]2AA[A@H]2A1
 -1.818  0.230  0.131
 -0.714  1.200  0.345
  0.388  0.701 -0.619
  1.767  0.566  0.038
  1.286 -0.766  0.633
  0.264 -0.842 -0.514
 -1.172 -1.092 -0.014
A1AAa2aa3aaaa3a2AA1
  3.242  0.580 -0.364
  2.960 -0.891 -0.564
  2.107 -1.431  0.598
  0.680 -1.010  0.336
 -0.706 -2.030 -0.081
 -1.918 -0.729 -0.143
 -3.161 -0.401 -0.343
 -3.293  0.924 -0.173
 -2.088  1.434  0.130
 -1.178  0.382  0.156
  0.189  0.220  0.381
  1.088  1.439  0.618
  2.074  1.515 -0.549
A1AA2=AA[AH2+]AA2A1
 -2.531  0.740 -0.062
 -2.021 -0.974 -0.089
 -0.274 -0.710  0.037
  0.686 -1.571  0.072
  2.063 -1.068  0.199
  2.161  0.250 -0.472
  1.255  1.231  0.175
 -0.123  0.674  0.088
 -1.218  1.431  0.050
A1AAa2[aH]a[a+]a2A1
  2.122  0.675  0.380
  2.134 -0.656 -0.377
  0.955 -1.519  0.089
 -0.296 -0.681  0.040
 -1.592 -1.095  0.071
 -2.366  0.023 -0.003
 -1.584  1.069 -0.067
 -0.310  0.667 -0.042
  0.933  1.521 -0.092
a1aa[a+]2[aH]aaa2a1
 -2.117 -0.626 -0.002
 -2.084  0.762  0.000
 -0.851  1.400  0.000
  0.266  0.664  0.000
  1.617  1.030  0.001
  2.389 -0.087  0.000
  1.573 -1.173 -0.001
  0.193 -0.669 -0.002
 -0.984 -1.300  0.003
A1Aa2aa3aaaaa3aa2A1
  3.673 -0.022 -0.001
  2.877 -1.105 -0.001
  1.464 -0.701  0.005
  0.276 -1.438 -0.001
 -0.943 -0.723  0.000
 -2.177 -1.391 -0.001
 -3.333 -0.670 -0.001
 -3.305  0.722  0.000
 -2.124  1.401  0.000
 -0.911  0.692  0.000
  0.262  1.341  0.000
  1.403  0.705  0.000
  2.837  1.183 -0.001
A1A=AA=a2a1aaa[aH]2
  1.289 -1.389 -0.000
  2.392 -0.628 -0.000
  2.307  0.693 -0.001
  1.157  1.355  0.003
 -0.003  0.716 -0.001
 -0.005 -0.699 -0.000
 -1.223 -1.377  0.001
 -2.350 -0.682  0.001
 -2.356  0.642 -0.000
 -1.208  1.368 -0.001
A1AAA2(AA1)AA=AA=A2
  2.873  0.195 -0.110
  2.166 -0.313  1.149
  0.978 -1.188  0.748
 -0.007 -0.362 -0.085
  0.703  0.140 -1.347
  1.891  1.016 -0.948
 -0.474  0.822  0.713
 -1.778  1.198  0.737
 -2.725  0.497  0.028
 -2.451 -0.778 -0.413
 -1.171 -1.231 -0.476
A1A[AH+]a2aaaaa2AA1
  2.800 -0.003 -0.259
  2.001  1.261 -0.475
  0.935  1.399  0.577
 -0.271  0.693  0.279
 -1.425  1.409 -0.001
 -2.609  0.723 -0.285
 -2.620 -0.676 -0.289
 -1.463 -1.375 -0.012
 -0.299 -0.692  0.284
  0.960 -1.461  0.642
  1.992 -1.277 -0.466
A1=Aa2aaaaa2A[AH+]1
 -2.395  0.744  0.027
 -1.253  1.414 -0.166
  0.029  0.689 -0.080
  1.235  1.379  0.034
  2.419  0.674  0.121
  2.409 -0.709  0.095
  1.215 -1.400 -0.020
  0.028 -0.709 -0.114
 -1.284 -1.440 -0.255
 -2.400 -0.638  0.359
A1=AA2=A(AA1)A=AAA2
  2.377 -0.790 -0.046
  1.240 -1.449  0.181
 -0.024 -0.696  0.091
  0.026  0.701  0.117
  1.225  1.313  0.224
  2.341  0.674 -0.399
 -1.172  1.424  0.032
 -2.346  0.760 -0.075
 -2.394 -0.598 -0.101
 -1.271 -1.340 -0.021
A1=AA=A2AAA[A@H]2A1
  2.169 -0.653  0.114
  2.120  0.686  0.105
  0.954  1.382 -0.106
 -0.223  0.687 -0.050
 -1.639  1.178  0.016
 -2.446 -0.010  0.061
 -1.620 -1.076  0.023
 -0.279 -0.669 -0.047
  0.963 -1.524 -0.120
A1AAA2=A(AA1)AAA=A2
 -2.776  0.047 -0.324
 -1.992 -1.243 -0.481
 -0.994 -1.417  0.666
  0.282 -0.682  0.312
  0.312  0.664  0.315
 -0.936  1.449  0.667
 -1.941  1.302 -0.490
  1.446  1.342 -0.000
  2.577  0.687 -0.322
  2.593 -0.731 -0.334
  1.424 -1.418 -0.009
A1A[A@@]2(A1)AA=AA2
  2.279  0.055  0.045
  1.330  0.029 -1.125
  0.290  0.005 -0.013
  1.333  0.027  1.004
 -0.647  1.133  0.007
 -1.946  0.627  0.036
 -2.017 -0.642  0.037
 -0.623 -1.232  0.006
A1=A[A@H]2A[A@H]2A1
 -1.471  0.005 -0.229
 -0.773 -1.118  0.002
  0.637 -0.780  0.416
  1.552 -0.066 -0.581
  0.719  0.755  0.405
 -0.664  1.203 -0.014
A1AAa2aa3aaaa3aa2A1
  3.335  0.645 -0.393
  3.260 -0.692  0.357
  2.069 -1.367 -0.046
  0.899 -0.671 -0.015
 -0.256 -1.401 -0.042
 -1.505 -0.763 -0.025
 -2.777 -1.081 -0.042
 -3.441 -0.064 -0.011
 -2.823  0.981  0.027
 -1.541  0.721  0.025
 -0.279  1.435  0.057
  0.887  0.734  0.037
  2.174  1.524  0.077
a1aa[a+]2aa[aH]a2a1
  2.123 -0.688  0.001
  2.038  0.700 -0.000
  0.870  1.296 -0.001
 -0.247  0.652 -0.001
 -1.518  1.106  0.003
 -2.345  0.103 -0.001
 -1.584 -1.076 -0.000
 -0.270 -0.683 -0.000
  0.932 -1.409  0.001
a1aaa2Aa3aaaa3Aa2a1
 -3.409  0.915 -0.001
 -3.481 -0.447 -0.001
 -2.319 -1.225 -0.001
 -1.064 -0.604  0.005
  0.164 -1.409 -0.001
  1.501 -0.753 -0.001
  2.763 -1.362 -0.001
  3.880 -0.602  0.000
  3.267  1.019  0.000
  1.532  0.645  0.000
  0.327  1.459  0.000
 -0.994  0.805  0.000
 -2.167  1.560  0.000
A1A=A[A@H]2A[AH+]12
 -0.547 -1.225 -0.079
 -1.439 -0.098  0.194
 -0.834  1.026  0.041
  0.602  0.785 -0.362
  1.476 -0.046  0.585
  0.743 -0.441 -0.380
A1AA2AA[AH+](A1)AA2
 -1.793 -0.395  0.071
 -0.793 -1.438  0.533
  0.584 -1.241 -0.024
  1.527 -0.460  0.852
  1.174  1.031  0.794
 -0.035  1.375 -0.027
 -1.298  0.960  0.596
  0.049  0.799 -1.365
  0.581 -0.631 -1.426
A1AA2AAA[AH+](A1)A2
 -1.453 -0.036  1.019
 -1.281 -1.265  0.135
 -0.018 -1.196 -0.714
  1.238 -1.302  0.140
  1.468 -0.071  1.004
  1.236  1.233  0.254
  0.016  1.262 -0.582
 -1.210  1.260  0.254
  0.002  0.114 -1.506
A1AA[a+]2aa[aH]a2A1
  2.077 -0.789  0.027
  2.062  0.675  0.367
  0.957  1.358 -0.226
 -0.274  0.664 -0.097
 -1.502  1.137  0.011
 -2.348  0.138  0.104
 -1.594 -1.051  0.061
 -0.310 -0.667 -0.069
  0.932 -1.461 -0.174
A1AA[A@]2(AAA=A2)A1
 -2.110 -0.398  0.684
 -2.326  0.360 -0.400
 -0.994  0.731 -1.021
  0.021  0.051 -0.098
  0.886 -0.956 -0.876
  2.245 -0.746 -0.157
  2.127  0.590  0.446
  0.963  1.002  0.477
 -0.814 -0.634  0.945
A1AA[A@]2(AAAA2)AA1
  2.642  0.193 -0.008
  1.673  1.369  0.137
  0.427  1.113 -0.716
 -0.257 -0.165 -0.240
 -0.879  0.037  1.119
 -2.210  0.191  0.995
 -2.625  0.132 -0.412
 -1.439 -0.511 -1.166
  0.700 -1.270 -0.211
  1.972 -1.086  0.505
A1=AAa2aa3AAAa3a2A1
  2.871  1.128  0.022
  3.256 -0.163  0.060
  2.243 -1.248  0.052
  0.808 -0.904  0.003
 -0.371 -1.671 -0.017
 -1.420 -0.806 -0.058
 -2.935 -0.797 -0.090
 -3.315  0.648  0.302
 -2.057  1.433 -0.125
 -0.949  0.464 -0.074
  0.422  0.428 -0.040
  1.447  1.484 -0.036
A1AA[AH2+]A[AH2+]1
  1.248  0.687  0.241
 -0.000  1.426 -0.252
 -1.247  0.687  0.241
 -1.199 -0.706 -0.253
 -0.000 -1.388  0.277
  1.199 -0.706 -0.253
a1aaa2A[AH2+]Aa2a1
 -2.154 -0.690 -0.076
 -2.153  0.693 -0.075
 -0.958  1.384 -0.001
  0.234  0.692  0.074
  1.675  1.154  0.165
  2.413  0.002 -0.324
  1.673 -1.158  0.164
  0.233 -0.694  0.073
 -0.960 -1.383 -0.001
A1A=Aa2[aH]aaa2=A1
  2.071  0.693 -0.001
  2.095 -0.718 -0.001
  0.912 -1.397  0.000
 -0.259 -0.690  0.000
 -1.606 -1.081  0.001
 -2.343  0.073 -0.003
 -1.524  1.103  0.002
 -0.248  0.679  0.001
  0.899  1.342  0.000
A1AA=a2aa[aH]a2=A1
 -2.056  0.690 -0.000
 -2.100 -0.655 -0.002
 -0.946 -1.384  0.003
  0.272 -0.701 -0.001
  1.575 -1.085 -0.001
  2.335 -0.031 -0.000
  1.568  1.100  0.001
  0.256  0.709  0.000
 -0.907  1.353  0.000
A1AAa2aa3AAAa3a2A1
 -2.687 -1.172  0.252
 -3.109 -0.052 -0.531
 -2.346  1.206 -0.088
 -0.883  0.845 -0.005
  0.235  1.676  0.055
  1.339  0.871  0.116
  2.846  1.125  0.192
  3.502 -0.540 -0.239
  1.973 -1.482  0.162
  0.931 -0.419  0.098
 -0.440 -0.430  0.020
 -1.356 -1.627 -0.030
A1=AAa2aa[aH+]a2A1
 -2.083 -0.668 -0.014
 -2.119  0.646  0.049
 -0.992  1.375  0.061
  0.296  0.678 -0.013
  1.590  1.076 -0.032
  2.359  0.028 -0.102
  1.579 -1.060  0.214
  0.286 -0.710 -0.082
 -0.919 -1.365 -0.079
a1[aH]a2aa[aH]a2a1
 -2.081  0.046 -0.001
 -1.331 -1.086 -0.001
 -0.004 -0.694  0.005
  1.336 -1.106 -0.001
  2.100 -0.047 -0.001
  1.295  1.100 -0.000
 -0.013  0.696 -0.000
 -1.299  1.089 -0.000
A1AA[AH+]2AAAAA2A1
  2.505 -0.702 -0.245
  2.457  0.726  0.307
  1.200  1.417 -0.221
  0.001  0.691  0.232
 -1.200  1.417 -0.220
 -2.457  0.726  0.308
 -2.505 -0.702 -0.245
 -1.241 -1.441  0.195
 -0.000 -0.694 -0.305
  1.240 -1.441  0.196
a1aa2aaa3aaaa3a2a1
  3.328  0.681 -0.001
  2.767 -0.495 -0.000
  1.429 -0.659 -0.000
  0.672 -1.857  0.001
 -0.677 -1.852  0.001
 -1.430 -0.649  0.001
 -2.771 -0.501 -0.004
 -3.352  0.677  0.001
 -1.953  1.789  0.001
 -0.680  0.548  0.001
  0.688  0.544  0.001
  1.975  1.768 -0.000
A1AAA2AAA[A@@H]2A1
 -2.186  0.752 -0.168
 -2.132 -0.686  0.082
 -0.972 -1.370  0.085
  0.192 -0.715 -0.081
  1.548 -1.246  0.081
  2.525 -0.058 -0.067
  1.622  1.175  0.211
  0.285  0.721 -0.420
 -0.885  1.427  0.276
A1AAa2[aH]aa[a+]12
 -1.018 -1.437 -0.000
 -2.349 -0.666 -0.001
 -1.733  1.059 -0.000
  0.015  0.728  0.001
  1.224  1.355  0.002
  2.181  0.356 -0.004
  1.512 -0.819  0.002
  0.168 -0.574  0.001
A1=[A+]a2aaaaa2AA1
 -2.231  0.715 -0.001
 -1.154  1.264 -0.001
 -0.078  0.694 -0.001
  1.120  1.426  0.000
  2.328  0.764  0.001
  2.384 -0.631  0.001
  1.236 -1.373 -0.000
 -0.012 -0.722 -0.001
 -1.222 -1.447 -0.002
 -2.370 -0.686  0.004
A1AA[A@H]2AAA=A2A1
 -2.179 -0.460  0.414
 -2.002  0.979 -0.065
 -0.605  1.507  0.277
  0.427  0.699 -0.513
  1.781  0.952 -0.067
  2.318 -0.235  0.288
  1.296 -1.287  0.219
  0.166 -0.767 -0.216
 -1.205 -1.387 -0.334
A12A3A4A1A1A2A3A41
  1.267 -0.024  0.391
  0.240 -1.127  0.652
 -0.239 -1.031 -0.798
  0.794  0.072 -1.061
 -0.243  1.128 -0.654
  0.236  1.031  0.796
 -0.789 -0.072  1.062
 -1.268  0.024 -0.388
A1AA[A@]2(AAAA2)A1
  2.160  0.916 -0.273
  2.347 -0.530  0.252
  1.009 -0.936  0.728
  0.008 -0.132  0.027
 -0.948 -1.028 -0.780
 -2.285 -0.264 -0.637
 -2.162  0.514  0.602
 -0.876  0.617  0.989
  0.744  0.840 -0.906
A1=AAA2(AAAA2)A=A1
 -2.512 -0.182 -0.378
 -1.802 -1.276 -0.044
 -0.495 -1.143  0.692
  0.243  0.110  0.234
  0.803 -0.100 -1.182
  2.335  0.043 -1.074
  2.643 -0.278  0.410
  1.450  0.371  1.155
 -0.672  1.304  0.249
 -1.993  1.152 -0.062
A1=AAa2aa[aH]a2=A1
  2.076 -0.706 -0.001
  2.106  0.683 -0.001
  0.891  1.381  0.000
 -0.263  0.682  0.001
 -1.585  1.088  0.002
 -2.354  0.002 -0.004
 -1.537 -1.110  0.001
 -0.241 -0.678  0.001
  0.903 -1.343  0.000
A1=AA=A2A=AAA=A2A1
  2.376  0.618  0.001
  2.376 -0.742 -0.004
  1.172 -1.441  0.002
 -0.024 -0.708  0.001
 -1.274 -1.357  0.001
 -2.416 -0.627 -0.000
 -2.361  0.782 -0.001
 -1.129  1.442 -0.000
  0.041  0.709 -0.000
  1.241  1.321  0.001
A1AA[A@@H]2AAAA2A1
 -2.262 -0.629 -0.179
 -2.124  0.848  0.144
 -0.775  1.415 -0.297
  0.332  0.685  0.469
  1.659  1.078 -0.002
  2.383 -0.023 -0.299
  1.567 -1.244  0.083
  0.188 -0.750  0.153
 -0.967 -1.379 -0.070
a1aaa2aa3AAAa3a2a1
 -2.757 -1.137 -0.016
 -3.158  0.191 -0.054
 -2.232  1.197 -0.050
 -0.871  0.885 -0.006
  0.355  1.682  0.011
  1.388  0.818  0.057
  2.905  0.814  0.097
  3.292 -0.628 -0.298
  2.042 -1.425  0.127
  0.921 -0.468  0.072
 -0.462 -0.458  0.033
 -1.419 -1.466  0.027
A1AA2AA=A[A@@H]2A1
 -2.209  0.059  0.119
 -1.315 -1.166  0.118
 -0.049 -0.807 -0.121
  1.375 -1.179 -0.075
  2.091  0.103  0.306
  1.310  1.125  0.038
  0.014  0.615 -0.521
 -1.218  1.252  0.138
A1AA2=[A+](A1)AAA2
 -2.277  0.044 -0.253
 -1.354  1.221  0.131
  0.051  0.629  0.053
 -0.002 -0.653  0.053
 -1.389 -1.158  0.130
  1.360 -1.224 -0.025
  2.279  0.008 -0.071
  1.335  1.130 -0.016
a1aaa2aa3aaaa3a2a1
 -2.711 -1.151 -0.000
 -3.218  0.138 -0.000
 -2.342  1.208 -0.001
 -0.986  0.974 -0.000
  0.448  2.022 -0.000
  1.683  0.743 -0.000
  2.957  0.477  0.001
  3.122 -0.863  0.002
  1.895 -1.437 -0.004
  0.954 -0.411  0.001
 -0.443 -0.316  0.001
 -1.356 -1.383  0.001
A1Aa2aaa3aaaa3a2A1
 -2.923 -1.009 -0.280
 -2.824  0.489  0.093
 -1.329  0.736  0.054
 -0.580  1.920  0.008
  0.741  1.868 -0.027
  1.379  0.688 -0.020
  2.727  0.354 -0.052
  2.817 -1.031 -0.023
  1.606 -1.536  0.024
  0.680 -0.487  0.028
 -0.696 -0.472  0.069
 -1.595 -1.520  0.127
A1A=AA2AA[A@@H]2A1
  1.838  0.800  0.049
  1.825 -0.691 -0.058
  0.710 -1.440 -0.026
 -0.497 -0.713  0.089
 -1.795 -0.810 -0.129
 -1.974  0.683 -0.147
 -0.603  0.710  0.497
  0.496  1.459 -0.274
A1AAa2aa[aH]a2A=A1
  2.379 -0.000  0.157
  1.837 -1.189 -0.469
  0.582 -1.664  0.245
 -0.542 -0.676  0.102
 -1.841 -1.033  0.044
 -2.584  0.030 -0.065
 -1.782  1.123 -0.083
 -0.474  0.674  0.012
  0.591  1.507  0.006
  1.835  1.230  0.052
A1A=Aa2[a+]aaaa2A1
 -2.383  0.631  0.002
 -2.285 -0.723  0.001
 -1.152 -1.358 -0.000
  0.033 -0.702 -0.000
  1.194 -1.360 -0.000
  2.327 -0.688 -0.001
  2.325  0.713  0.000
  1.178  1.379  0.001
  0.033  0.710  0.001
 -1.270  1.400 -0.004
A1Aa2aaa3AAAa3a2A1
  3.031  0.979 -0.000
  2.786 -0.471 -0.002
  1.415 -0.702 -0.000
  0.703 -1.907 -0.001
 -0.674 -1.903 -0.000
 -1.390 -0.699  0.002
 -2.775 -0.493  0.004
 -3.069  0.942 -0.005
 -1.695  1.632  0.000
 -0.699  0.494 -0.002
  0.704  0.505  0.002
  1.661  1.621  0.002
a1aaa2Aa3aaaa3a2a1
  2.801 -1.056  0.002
  3.204  0.268  0.001
  2.261  1.282 -0.000
  0.919  0.969 -0.000
 -0.330  1.817 -0.001
 -1.467  0.850 -0.000
 -3.228  0.620 -0.000
 -3.212 -1.168  0.001
 -1.922 -1.417  0.001
 -0.993 -0.430 -0.000
  0.504 -0.357  0.001
  1.459 -1.375 -0.004
A1AAa2aa3aaaa3a2A1
 -2.643 -1.510  0.422
 -3.291 -0.386 -0.392
 -2.645  0.948  0.012
 -1.159  0.772  0.009
  0.091  2.026  0.038
  1.528  0.959  0.013
  2.857  1.024  0.020
  3.609 -0.055 -0.010
  2.385 -1.355 -0.038
  0.935 -0.305 -0.015
 -0.467 -0.393 -0.017
 -1.205 -1.730 -0.045
A1=AA=A[AH+][AH-]1
 -1.144 -0.831  0.008
 -1.311  0.495 -0.006
 -0.142  1.365 -0.000
  1.102  0.848  0.004
  1.270 -0.499 -0.002
  0.223 -1.376 -0.004
A1AAAA2(AA1)AAA=A2
  2.216  0.781  0.644
  2.463 -0.568  0.012
  1.363 -1.528  0.440
  0.168 -1.525 -0.422
 -0.510 -0.131 -0.372
  0.346  0.876 -1.058
  1.422  1.668 -0.333
 -0.748  0.234  1.012
 -2.076  0.355  1.189
 -2.781  0.071 -0.077
 -1.864 -0.231 -1.031
A1=AA2=AAA=AA2=AA1
  2.427 -0.662 -0.001
  1.288 -1.403 -0.001
  0.044 -0.729 -0.001
 -1.154 -1.456  0.004
 -2.443 -0.721 -0.002
 -2.426  0.753 -0.001
 -1.258  1.412  0.000
  0.021  0.689  0.000
  1.160  1.367  0.001
  2.341  0.746  0.001
A1AAA2AA[A+]=A2AA1
 -2.619 -0.016 -0.406
 -1.934  0.920  0.601
 -0.651  1.513  0.146
  0.521  0.743 -0.024
  1.874  1.189 -0.398
  2.745 -0.056 -0.144
  1.776 -1.097  0.213
  0.576 -0.620  0.225
 -0.683 -1.423  0.478
 -1.603 -1.155 -0.691
A1A=AA=a2[aH]aaa12
  0.932 -1.312  0.004
  2.077 -0.640 -0.000
  2.103  0.686 -0.003
  0.917  1.398 -0.002
 -0.282  0.693  0.003
 -1.587  1.070  0.005
 -2.353 -0.105 -0.005
 -1.551 -1.120 -0.001
 -0.253 -0.671 -0.000
A1A[A@]2(A1)AA=AA2
 -2.308  0.055  0.048
 -1.338  0.029 -1.098
 -0.280  0.004 -0.012
 -1.340  0.027  0.976
  0.655  1.133  0.007
  1.955  0.627  0.036
  2.026 -0.642  0.037
  0.632 -1.232  0.006
A1A=Aa2aaa[a+]a2A1
  2.359 -0.765  0.357
  2.339  0.704  0.019
  1.220  1.340 -0.162
  0.024  0.711 -0.075
 -1.169  1.435  0.040
 -2.356  0.728  0.108
 -2.334 -0.655  0.064
 -1.200 -1.399 -0.043
 -0.037 -0.697 -0.107
  1.156 -1.401 -0.202
a1aaa2A=AA=[A]a2a1
 -2.315 -1.076 -0.000
 -2.530  0.295  0.001
 -1.482  1.173 -0.000
 -0.166  0.676 -0.000
  0.907  1.464 -0.000
  2.172  1.113 -0.000
  2.689 -0.083 -0.000
  1.719 -1.249 -0.000
  0.024 -0.730 -0.000
 -1.017 -1.586 -0.000
A1[AH2+]Aa2aaaa2A1
 -2.117  0.974 -0.361
 -2.203 -0.285  0.417
 -1.228 -1.278 -0.093
  0.162 -0.651 -0.048
  1.346 -1.387 -0.057
  2.542 -0.744 -0.005
  2.036  0.969  0.069
  0.287  0.703  0.025
 -0.825  1.701  0.052
A1A[A@H]2A[A@H]2A1
 -1.577 -0.000 -0.037
 -0.697  1.172  0.202
  0.660  0.771 -0.414
  1.651 -0.000  0.461
  0.660 -0.771 -0.414
 -0.698 -1.172  0.202
A1=Aa2aaaaa2[A-]A1
  2.342  0.746 -0.032
  1.192  1.372  0.099
  0.028  0.698  0.062
 -1.190  1.391 -0.006
 -2.366  0.701 -0.067
 -2.375 -0.688 -0.062
 -1.193 -1.395  0.012
  0.013 -0.712  0.080
  1.216 -1.397  0.170
  2.336 -0.712 -0.259
A1=AAa2[a+]aaaa2A1
 -2.472 -0.640  0.004
 -2.360  0.735 -0.001
 -1.173  1.355 -0.000
  0.025  0.678 -0.001
  1.171  1.424 -0.000
  2.337  0.720  0.001
  2.415 -0.677  0.001
  1.260 -1.413 -0.000
  0.039 -0.728 -0.001
 -1.242 -1.451 -0.002
A1AAA2(AA1)A=AA=A2
  2.622 -0.000  0.023
  1.790  1.249  0.319
  0.544  1.254 -0.570
 -0.283 -0.000 -0.296
  0.544 -1.253 -0.571
  1.790 -1.250  0.318
 -1.527 -0.000 -1.151
 -2.589 -0.000 -0.294
 -2.119 -0.000  1.089
 -0.773 -0.000  1.132
A1AAA2=A(A1)AAA=A2
 -2.406 -0.676  0.400
 -2.415  0.678 -0.321
 -1.177  1.387  0.032
  0.023  0.692  0.012
  0.042 -0.694 -0.053
 -1.225 -1.501 -0.114
  1.273 -1.340 -0.061
  2.385 -0.612 -0.009
  2.330  0.710  0.050
  1.174  1.358  0.060
A1AAAAAAAAAAAAAAA1
 -3.379  0.263  0.413
 -2.859  1.503 -0.317
 -1.630  1.925  0.277
 -1.039  3.062 -0.356
  0.256  3.434  0.369
  1.416  2.724 -0.280
  1.958  1.647  0.311
  3.072  1.012 -0.369
  3.453 -0.274  0.367
  2.865 -1.478 -0.373
  1.643 -1.902  0.288
  0.985 -2.938 -0.256
 -0.290 -3.436  0.373
 -1.490 -2.852 -0.376
 -1.962 -1.692  0.311
 -3.001 -0.991 -0.377
A1AAA2=A(AAA2)A=A1
 -2.560  0.639  0.348
 -2.230 -0.958 -0.411
 -0.775 -1.605  0.422
  0.458 -0.799  0.148
  0.599  0.549 -0.060
  1.955  0.794 -0.263
  2.638 -0.420 -0.187
  1.743 -1.387  0.066
 -0.290  1.537 -0.092
 -1.535  1.654  0.026
a1aa2Aa3aaaa3Aa2a1
 -3.330  0.102 -0.002
 -2.470  1.203 -0.002
 -1.178  0.722 -0.001
  0.130  1.386  0.007
  1.258  0.647  0.003
  2.614  0.994 -0.004
  3.330 -0.102 -0.005
  2.470 -1.203  0.002
  1.178 -0.722  0.001
 -0.130 -1.386  0.001
 -1.258 -0.647 -0.000
 -2.614 -0.994 -0.000
A1=Aa2aaaaa2A[A-]1
 -2.175 -1.186 -0.003
 -0.937 -1.484  0.174
  0.136 -0.651  0.095
  1.434 -1.168  0.045
  2.512 -0.313 -0.046
  2.324  1.058 -0.088
  1.042  1.583 -0.035
 -0.033  0.738  0.060
 -1.688  1.356  0.157
 -2.614  0.065 -0.363
A1AA[A@H]2AAAAA2A1
  2.334 -0.744 -0.222
  2.499  0.654  0.192
  1.245  1.429 -0.225
  0.014  0.783  0.420
 -1.236  1.464 -0.119
 -2.418  0.620 -0.029
 -2.356 -0.800 -0.385
 -1.212 -1.439  0.409
  0.012 -0.655  0.180
  1.118 -1.309 -0.220
[AH2+]1AA[AH2+]AA1
  1.408 -0.000  0.231
  0.719  1.210 -0.264
 -0.718  1.210  0.264
 -1.408  0.000 -0.231
 -0.719 -1.210  0.264
  0.718 -1.210 -0.264
A1=[A+]Aa2aaaaa2A1
 -2.356 -0.672  0.133
 -2.484  0.650  0.150
 -1.250  1.461 -0.158
  0.036  0.691 -0.073
  1.249  1.341 -0.001
  2.375  0.654  0.070
  2.395 -0.666  0.073
  1.221 -1.391  0.004
  0.016 -0.702 -0.069
 -1.204 -1.367 -0.131
A1AAA2(AA1)AAAA=A2
 -2.883  0.196 -0.203
 -2.243 -0.560  0.963
 -1.032 -1.351  0.467
  0.033 -0.377 -0.050
 -0.601  0.511 -1.099
 -1.888  1.224 -0.750
  0.530  0.489  1.111
  1.690  1.364  0.615
  2.803  0.432  0.183
  2.429 -0.780 -0.570
  1.163 -1.148 -0.667
A1AAa2aaaaa2[AH+]1
  2.340  0.677 -0.409
  2.441 -0.650  0.353
  1.250 -1.519 -0.058
 -0.013 -0.694 -0.023
 -1.227 -1.364 -0.057
 -2.415 -0.663 -0.034
 -2.394  0.718  0.023
 -1.187  1.385  0.061
  0.012  0.681  0.043
  1.190  1.425  0.102
A1Aa2aa3aaaa3aa2A1
  3.446 -0.147  0.001
  2.621  0.913  0.000
  1.272  0.538 -0.000
  0.128  1.317 -0.000
 -1.155  0.728 -0.000
 -2.355  1.350  0.000
 -3.492  0.692  0.000
 -2.946 -1.010  0.000
 -1.200 -0.685 -0.000
 -0.067 -1.459 -0.001
  1.169 -0.852 -0.000
  2.580 -1.389  0.000
A1AAA2=AAA[A@H]2A1
  1.952 -1.000  0.005
  2.120  0.378 -0.314
  1.269  1.292  0.407
 -0.135  0.770  0.193
 -1.212  1.354 -0.214
 -2.273  0.301 -0.446
 -1.817 -0.900  0.201
 -0.449 -0.689  0.496
  0.541 -1.507 -0.329
A1AA2=AAA[A@@H]2A1
 -2.200 -0.127 -0.192
 -1.444  1.175  0.155
  0.025  0.818  0.119
  1.213  1.118 -0.189
  2.077  0.023 -0.184
  1.402 -1.120  0.093
  0.039 -0.658  0.521
 -1.114 -1.227 -0.320
a1aa2aa3aaaa3aa2a1
  3.559  0.413 -0.001
  2.472  1.145  0.004
  1.228  0.607 -0.001
 -0.000  1.289 -0.002
 -1.228  0.607 -0.001
 -2.472  1.145 -0.001
 -3.559  0.413  0.000
 -2.902 -1.249  0.001
 -1.182 -0.809  0.000
 -0.000 -1.504  0.000
  1.182 -0.809  0.000
  2.902 -1.249  0.000
A1AAa2[a+]aaaa2AA1
 -2.950 -0.022 -0.115
 -2.055 -1.104 -0.724
 -0.945 -1.375  0.258
  0.329 -0.650  0.125
  1.482 -1.391  0.207
  2.646 -0.700  0.068
  2.705  0.676 -0.146
  1.522  1.405 -0.219
  0.301  0.725 -0.074
 -0.973  1.530 -0.126
 -2.063  0.902  0.744
A1AAA2(AA1)AAA=AA2
 -2.858  0.837 -0.060
 -1.654  1.737  0.194
 -0.249  1.195 -0.818
  0.086 -0.487 -0.224
 -1.427 -1.479 -0.371
 -2.654 -0.535  0.574
  1.198 -1.116 -1.067
  2.391 -0.158 -1.095
  2.731  0.286  0.298
  1.906  0.161  1.336
  0.533 -0.439  1.236
A1AAA2=A(A1)AA=AA2
  2.426 -0.703 -0.382
  2.453  0.626  0.384
  1.272  1.472 -0.086
 -0.006  0.678 -0.031
 -0.035 -0.665  0.031
  1.216 -1.504  0.089
 -1.231 -1.322  0.054
 -2.414 -0.666  0.029
 -2.449  0.683 -0.024
 -1.231  1.397 -0.062
A1AA=A2AAA[A@H]2A1
  1.989 -0.813 -0.180
  2.157  0.503  0.035
  1.072  1.369  0.016
 -0.169  0.779  0.099
 -1.456  1.253 -0.122
 -2.371  0.075 -0.176
 -1.668 -1.063  0.024
 -0.334 -0.690  0.444
  0.778 -1.417 -0.143
A1AA2A(A1)A1AAAA21
 -2.635 -0.217 -0.551
 -1.388 -1.140 -0.639
 -0.680 -0.825  0.692
 -0.754  0.749  0.741
 -2.079  1.126  0.034
  0.383  0.607 -0.234
  1.717  1.304 -0.292
  2.750  0.139 -0.363
  1.911 -1.155 -0.108
  0.776 -0.588  0.719
A1A=AA2=A(AAAA2)A1
 -2.494  0.662 -0.003
 -2.349 -0.732 -0.003
 -1.183 -1.319  0.001
  0.008 -0.677  0.004
  0.070  0.718  0.002
  1.300  1.347  0.001
  2.401  0.593 -0.003
  2.316 -0.727 -0.003
  1.157 -1.363  0.001
 -1.223  1.498  0.001
A1A=Aa2[aH+]aaa2A1
 -2.107 -0.640  0.002
 -2.079  0.676  0.003
 -0.908  1.369 -0.004
  0.293  0.690 -0.002
  1.577  1.068  0.002
  2.347  0.009  0.003
  1.588 -1.106 -0.000
  0.271 -0.699 -0.003
 -0.978 -1.364 -0.001
A1A=Aa2a[a+]aaa2A1
 -2.427  0.648  0.359
 -2.313 -0.817  0.023
 -1.160 -1.387 -0.157
  0.003 -0.685 -0.075
  1.243 -1.327  0.033
  2.431 -0.653  0.098
  2.352  0.713  0.063
  1.162  1.424 -0.040
 -0.029  0.722 -0.107
 -1.263  1.359 -0.196
A1A2AA3AA1AA(A2)A3
 -0.769  1.026  1.215
 -1.501  0.277  0.100
 -0.985  0.753 -1.259
  0.517  0.476 -1.359
  1.249  1.225 -0.244
  0.732  0.750  1.115
  0.985 -0.753  1.259
  0.253 -1.502  0.144
 -1.249 -1.225  0.244
  0.769 -1.026 -1.215
a1aa2AAa3aaaa3a2a1
 -2.964 -1.346  0.127
 -3.025  0.428 -0.045
 -1.344  0.758 -0.123
 -0.607  2.043 -0.306
  0.772  1.984  0.354
  1.428  0.692  0.121
  2.758  0.453  0.022
  2.977 -0.884 -0.131
  1.642 -1.527 -0.145
  0.741 -0.495 -0.011
 -0.741 -0.496  0.005
 -1.639 -1.610  0.132
a1aaa2AA[A+]=Aa2a1
 -2.391 -0.745  0.120
 -2.424  0.638  0.101
 -1.253  1.366 -0.024
 -0.047  0.710 -0.124
  1.245  1.471 -0.277
  2.371  0.714  0.425
  2.387 -0.693  0.038
  1.304 -1.358 -0.185
 -0.005 -0.686 -0.097
 -1.187 -1.414  0.027
A1A=AA2(AAAA2)A=A1
 -2.545 -0.034 -0.237
 -1.996  1.137  0.201
 -0.663  1.229  0.385
  0.236  0.058  0.103
  1.280 -0.071  1.231
  2.573 -0.493  0.488
  2.478  0.318 -0.828
  1.001  0.296 -1.181
 -0.550 -1.216 -0.001
 -1.814 -1.223 -0.158
A1A[AH+]2A[AH+]2A1
  1.588  0.001  0.028
  0.616  1.197 -0.136
 -0.679  0.499  0.356
 -1.461 -0.000 -0.474
 -0.681 -0.497  0.366
  0.615 -1.200 -0.140
A1AAAA2(AAA1)AAAA2
 -2.353  0.347 -0.993
 -2.118 -1.140 -0.779
 -1.447 -1.466  0.546
  0.065 -1.583  0.373
  0.743 -0.219  0.379
  0.024  0.776  1.282
 -0.847  1.722  0.461
 -2.258  1.161  0.289
  0.873  0.295 -0.989
  2.192  0.432 -1.228
  2.941  0.049 -0.187
  2.180 -0.370  0.843
A1A=AA2=AA=AAA2=A1
 -2.399 -0.673 -0.427
 -2.390  0.741  0.069
 -1.253  1.409  0.305
  0.018  0.711  0.104
  1.163  1.338 -0.099
  2.263  0.701 -0.262
  2.421 -0.584 -0.117
  1.308 -1.467  0.399
  0.001 -0.765  0.120
 -1.132 -1.410 -0.094
A1Aa2aa3AAAa3aa2A1
 -3.488 -0.024 -0.048
 -2.548 -1.205 -0.020
 -1.171 -0.694  0.010
  0.050 -1.391  0.036
  1.241 -0.700  0.062
  2.537 -1.131  0.090
  3.328  0.005 -0.305
  2.529  1.135  0.092
  1.238  0.697  0.063
  0.034  1.387  0.036
 -1.164  0.703  0.009
 -2.584  1.216 -0.022
A1A[a+]2aa[aH]a2A1
  2.242  0.028  0.246
  1.337 -1.163 -0.133
 -0.042 -0.648 -0.050
 -1.302 -1.117  0.025
 -2.146 -0.053  0.071
 -1.358  1.073  0.017
 -0.069  0.655 -0.050
  1.336  1.224 -0.128
A1AAA2=A(A1)A=AAA2
  2.415 -0.682  0.299
  2.346  0.681 -0.404
  1.195  1.427  0.116
 -0.003  0.692  0.057
 -0.016 -0.691 -0.011
  1.174 -1.406 -0.021
 -1.183 -1.348 -0.052
 -2.328 -0.701 -0.048
 -2.373  0.658  0.006
 -1.231  1.374  0.060
A1AAA2(AA1)A=AAA2
 -2.621  0.001  0.036
 -1.790 -1.249  0.331
 -0.545 -1.254 -0.559
  0.280 -0.000 -0.290
 -0.543  1.255 -0.555
 -1.788  1.250  0.334
  1.532 -0.000 -1.135
  2.536  0.003 -0.316
  2.141 -0.000  1.019
  0.796 -0.005  1.131
a1aaa2aa[aH+]a2a1
 -2.101 -0.697 -0.002
 -2.103  0.693 -0.001
 -0.931  1.393  0.000
  0.286  0.706  0.000
  1.582  1.066  0.001
  2.311  0.006 -0.000
  1.597 -1.066 -0.001
  0.286 -0.707 -0.001
 -0.926 -1.395  0.004
A1AAAAAAAAAAAAAA1
 -3.107 -0.841 -0.388
 -3.267  0.535  0.261
 -2.366  1.489 -0.421
 -1.465  2.133  0.375
 -0.512  3.118 -0.250
  0.833  3.057  0.476
  1.848  2.312 -0.393
  2.479  1.290  0.381
  3.419  0.154 -0.266
  2.842 -1.300  0.113
  1.586 -1.788 -0.363
  1.097 -2.915  0.549
 -0.288 -3.376  0.093
 -1.023 -2.208 -0.568
 -2.077 -1.658  0.395
a1aaa2AA=[A+]a2a1
  2.111  0.763  0.000
  2.175 -0.620 -0.001
  1.008 -1.367 -0.001
 -0.209 -0.735  0.000
 -1.640 -1.224  0.000
 -2.445  0.060  0.001
 -1.599  1.053 -0.003
 -0.294  0.662  0.001
  0.893  1.407  0.001
A1AAAAAAA=AAAAAA1
  2.864  1.082  0.287
  3.163 -0.249 -0.406
  2.552 -1.391  0.404
  1.434 -2.049 -0.407
  0.285 -2.433  0.527
 -0.914 -2.895 -0.303
 -2.191 -2.255  0.247
 -2.393 -0.906 -0.394
 -2.435  0.173  0.348
 -2.637  1.521 -0.293
 -1.704  2.523  0.339
 -0.409  2.881 -0.343
  0.698  2.263  0.367
  1.684  1.741 -0.379
A1AA[A@H]2AAAA2A1
  2.096 -0.654 -0.459
  2.110  0.803  0.017
  0.755  1.462 -0.255
 -0.321  0.737  0.559
 -1.724  1.119  0.061
 -2.319 -0.168 -0.333
 -1.415 -1.144 -0.161
 -0.222 -0.703  0.242
  1.042 -1.448  0.326
A1=AA=A2AAA=AA2A1
  2.455 -0.334 -0.074
  2.266  0.964 -0.123
  1.089  1.472 -0.029
  0.018  0.718  0.120
 -1.587  1.446  0.261
 -2.510  0.188 -0.675
 -2.201 -1.153 -0.046
 -1.000 -1.461  0.315
  0.116 -0.646  0.173
  1.351 -1.196  0.078
A1=AA2=AA[A@H]2A1
 -1.862  0.110 -0.093
 -1.207 -1.047  0.058
  0.245 -0.819  0.006
  1.570 -0.802 -0.135
  1.730  0.701 -0.149
  0.373  0.624  0.516
 -0.849  1.232 -0.203
A1AA=Aa2aaaaa2AA1
 -2.704  0.587  0.577
 -1.908 -0.627  1.034
 -1.749 -1.601 -0.118
 -0.549 -1.663 -0.730
  0.548 -0.773 -0.355
  1.761 -1.309  0.104
  2.784 -0.467  0.486
  2.619  0.916  0.422
  1.424  1.451 -0.044
  0.408  0.616 -0.442
 -0.867  1.180 -1.029
 -1.766  1.692  0.095
A1Aa2aaaaa2[AH+]1
  2.496 -0.022 -0.114
  1.615  1.237 -0.027
  0.203  0.704 -0.007
 -1.032  1.335  0.062
 -2.137  0.590  0.046
 -2.057 -0.723 -0.020
 -0.905 -1.354 -0.081
  0.252 -0.680 -0.080
  1.564 -1.083  0.219
A1A=Aa2a[a+]aa2A1
 -2.148 -0.624  0.000
 -2.060  0.764 -0.001
 -0.877  1.395 -0.001
  0.310  0.681  0.000
  1.606  1.035  0.001
  2.351 -0.044  0.001
  1.575 -1.129 -0.003
  0.270 -0.702  0.001
 -1.026 -1.378  0.001
A1AAa2aa[aH]a2AA1
  2.116  0.051  0.771
  1.774  1.282 -0.013
  0.526  1.552 -0.416
 -0.526  0.679 -0.173
 -1.787  1.020  0.119
 -2.513 -0.056  0.278
 -1.746 -1.148  0.101
 -0.467 -0.702 -0.189
  0.704 -1.526 -0.453
  1.920 -1.154 -0.025
a1aa[a+]2aaaaa2a1
 -2.364  0.725  0.001
 -2.353 -0.673  0.001
 -1.168 -1.339 -0.000
 -0.005 -0.681 -0.001
  1.147 -1.387 -0.002
  2.355 -0.709  0.003
  2.342  0.685 -0.001
  1.193  1.323 -0.000
  0.028  0.661 -0.000
 -1.176  1.393 -0.000
A1=AAA2(AAAA2)AA1
  2.416  0.071  0.377
  1.804 -1.095  0.576
  0.420 -1.403  0.081
 -0.302 -0.110 -0.296
 -0.624  0.632  0.885
 -2.058  0.771  0.925
 -2.547 -0.386  0.018
 -1.516 -0.421 -0.998
  0.610  0.728 -1.200
  1.798  1.217 -0.370
A1AA=A2AA=AAA2=A1
 -2.411 -0.637 -0.126
 -2.401  0.706 -0.132
 -1.189  1.438 -0.003
 -0.031  0.746  0.129
  1.308  1.376  0.273
  2.453  0.628 -0.277
  2.415 -0.733 -0.278
  1.216 -1.426  0.279
 -0.075 -0.728  0.132
 -1.281 -1.366  0.003
A1AA2A[AH2+]AA2A1
  2.213 -0.098  0.131
  1.128 -1.199  0.269
 -0.020 -0.604 -0.452
 -1.303 -1.154  0.010
 -2.099  0.061  0.026
 -1.269  1.099  0.249
 -0.027  0.724 -0.082
  1.378  1.174 -0.152
A1AAA2(AAAA2)A=A1
  2.497 -0.225 -0.302
  1.823 -1.178  0.370
  0.500 -0.867  1.020
 -0.248  0.171  0.186
 -1.450  0.712  0.975
 -2.707  0.363  0.151
 -2.271 -0.844 -0.716
 -0.809 -0.489 -1.087
  0.673  1.299 -0.188
  1.995  1.055 -0.410
A1A=Aa2[aH]aaa2A1
  2.101  0.659 -0.000
  2.049 -0.703 -0.001
  0.908 -1.355 -0.001
 -0.261 -0.704  0.004
 -1.572 -1.096 -0.001
 -2.338  0.034 -0.001
 -1.572  1.086 -0.000
 -0.274  0.696 -0.000
  0.961  1.385  0.000
A1=AAa2[aH]aaa2A1
  2.150  0.628 -0.113
  2.088 -0.711 -0.101
  0.924 -1.402  0.106
 -0.272 -0.688  0.047
 -1.545 -1.120 -0.017
 -2.377  0.011 -0.064
 -1.623  1.084 -0.026
 -0.297  0.682  0.045
  0.956  1.516  0.119
a1a[aH]a2=AAAa2a1
  2.075  0.800  0.001
  2.151 -0.551 -0.000
  1.023 -1.314 -0.001
 -0.214 -0.722 -0.001
 -1.524 -1.227  0.003
 -2.382 -0.115 -0.001
 -1.636  1.005 -0.000
 -0.322  0.682 -0.000
  0.831  1.442  0.001
A1AAA2=[A+]AAA2A1
 -2.145 -0.675  0.036
 -2.142  0.656  0.022
 -0.969  1.492 -0.195
  0.292  0.675 -0.001
  1.477  1.163  0.138
  2.472  0.073  0.152
  1.649 -1.158 -0.299
  0.277 -0.702 -0.038
 -0.912 -1.521  0.183
A1[A+]=Aa2aaaa2A1
 -2.064  0.753 -0.366
 -2.105 -0.660 -0.016
 -1.038 -1.384  0.163
  0.255 -0.698  0.071
  1.522 -1.180 -0.068
  2.376 -0.067 -0.127
  1.613  1.052 -0.027
  0.325  0.686  0.101
 -0.887  1.495  0.265
A1AA2=AAA[A@H]2A1
 -2.142 -0.103  0.377
 -1.467  1.143 -0.254
  0.013  0.826 -0.151
  1.197  1.124  0.212
  2.065  0.031  0.226
  1.405 -1.112 -0.086
  0.052 -0.651 -0.546
 -1.123 -1.258  0.224
A1AAA2=AAAA=A2AA1
  2.821 -0.165 -0.231
  1.803 -1.195 -0.756
  0.872 -1.571  0.405
 -0.384 -0.760  0.306
 -1.550 -1.307  0.192
 -2.681 -0.483  0.040
 -2.522  0.794 -0.672
 -1.263  1.464 -0.173
 -0.265  0.727  0.283
  1.015  1.310  0.797
  2.154  1.189 -0.186
A1AAa2[aH]aaa2AA1
  2.560 -0.051 -0.237
  1.831 -1.040  0.637
  0.581 -1.549 -0.034
 -0.558 -0.709 -0.062
 -1.867 -1.049 -0.312
 -2.600  0.059 -0.093
 -1.805  1.055  0.214
 -0.539  0.637  0.207
  0.680  1.515  0.370
  1.716  1.132 -0.690
A1=AAa2aaaa2[A-]1
  2.103 -0.642  0.101
  2.117  0.670  0.103
  0.891  1.514 -0.119
 -0.302  0.676 -0.046
 -1.646  1.038  0.031
 -2.338 -0.079  0.065
 -1.493 -1.119  0.016
 -0.266 -0.680 -0.048
  0.934 -1.374 -0.105
A1=AAa2aaaaa2A=A1
 -2.757 -0.014 -0.000
 -2.305  1.197 -0.000
 -0.856  1.647 -0.000
  0.336  0.715 -0.000
  1.540  1.371 -0.000
  2.720  0.636 -0.000
  2.680 -0.758 -0.001
  1.466 -1.422 -0.001
  0.284 -0.684  0.005
 -0.927 -1.529 -0.001
 -2.186 -1.157 -0.001
A1AAA2(A1)A=AA=A2
 -2.246 -0.760 -0.296
 -2.324  0.632  0.381
 -0.878  0.907  0.849
  0.033  0.053 -0.039
 -0.872 -0.718 -1.013
  1.016  0.912 -0.789
  2.261  0.482 -0.422
  2.151 -0.612  0.540
  0.858 -0.896  0.789
A1=Aa2[a+]aaaa2A1
 -2.442  0.060 -0.004
 -1.605  1.157  0.002
 -0.208  0.689  0.001
  0.957  1.413  0.000
  2.108  0.686 -0.001
  2.149 -0.722 -0.001
  0.947 -1.438  0.000
 -0.243 -0.722  0.001
 -1.666 -1.120  0.001
A1AAa2aa[a+]a2AA1
  2.592 -0.027 -0.172
  1.756 -0.984  0.677
  0.621 -1.564 -0.169
 -0.555 -0.695 -0.076
 -1.867 -1.085 -0.215
 -2.623  0.036 -0.071
 -1.791  1.070  0.145
 -0.551  0.637  0.153
  0.680  1.476  0.391
  1.735  1.135 -0.664
A1A[AH2+][AH2+]A1
  1.253  0.242  0.068
  0.567 -1.118 -0.193
 -0.815 -0.863  0.227
 -1.104  0.475 -0.181
  0.098  1.265  0.077
A1=AAa2a[aH]aa2A1
 -2.128  0.642 -0.114
 -2.040 -0.705 -0.105
 -0.902 -1.395  0.106
  0.269 -0.706  0.047
  1.493 -1.142 -0.020
  2.351 -0.031 -0.064
  1.592  1.088 -0.020
  0.307  0.706  0.049
 -0.943  1.544  0.120
a1aaa2aaa[a+]a2a1
 -2.364  0.735 -0.001
 -2.396 -0.657 -0.001
 -1.242 -1.383  0.001
 -0.007 -0.721  0.001
  1.213 -1.443  0.002
  2.394 -0.726 -0.004
  2.352  0.677  0.001
  1.204  1.414  0.001
  0.030  0.694  0.001
 -1.181  1.409 -0.000
A1AAA2(AA1)AAA=A2
  2.699 -0.087  0.000
  1.875  0.227 -1.250
  0.609 -0.634 -1.255
 -0.207 -0.346 -0.000
  0.609 -0.634  1.255
  1.875  0.228  1.250
 -1.705 -1.446  0.000
 -3.128  0.177  0.000
 -1.909  1.497 -0.000
 -0.720  1.014 -0.000
a1aaa2AA[AH+]a2a1
 -2.126 -0.746 -0.050
 -2.174  0.640 -0.050
 -0.994  1.367  0.007
  0.219  0.710  0.058
  1.640  1.234  0.117
  2.479 -0.006 -0.268
  1.597 -1.126  0.126
  0.271 -0.672  0.058
 -0.911 -1.397 -0.002
A1=AA2AA[A@@H]2A1
 -1.708  0.098 -0.348
 -0.905  1.126 -0.009
  0.334  0.706  0.502
  1.423  0.772 -0.313
  1.517 -0.738 -0.387
  0.337 -0.768  0.593
 -0.997 -1.198 -0.036
A1AAA2AAA[A@H]2A1
  2.067  0.706  0.277
  2.221 -0.708 -0.060
  0.901 -1.422  0.112
 -0.228 -0.735 -0.140
 -1.616 -1.193 -0.043
 -2.444  0.042  0.360
 -1.560  1.260  0.028
 -0.264  0.676 -0.568
  0.926  1.377  0.038
A1AA=[A+]A[AH2+]1
  1.357  0.321  0.348
  0.404  1.419 -0.134
 -1.011  0.916 -0.073
 -1.406 -0.330  0.043
 -0.332 -1.386  0.140
  0.988 -0.939 -0.326
A1AA2AAA1[AH2+]A2
 -0.297  1.082 -1.176
  1.034  0.327 -1.227
  1.094 -0.650 -0.046
  1.031  0.143  1.263
 -0.295  0.907  1.317
 -1.094  0.617  0.044
 -1.367 -0.831 -0.058
 -0.106 -1.596 -0.116
A1AAA2=A(AA1)AAA2
  2.622  0.000  0.565
  1.975  1.339  0.720
  0.915  1.666 -0.723
 -0.518  0.658 -0.385
 -0.518 -0.658 -0.386
  0.915 -1.666 -0.723
  1.974 -1.339  0.720
 -2.104 -1.344 -0.012
 -3.154  0.000  0.236
 -2.104  1.343 -0.012
A1AAa2aa[a+]aa2A1
  2.346  0.730 -0.370
  2.383 -0.610  0.376
  1.242 -1.418 -0.071
  0.048 -0.704 -0.033
 -1.159 -1.407 -0.062
 -2.348 -0.710 -0.033
 -2.429  0.647  0.034
 -1.241  1.315  0.058
  0.003  0.683  0.030
  1.159  1.473  0.072
A1AA2AAA[A@@H]2A1
  2.074 -0.048  0.433
  1.230  1.144  0.322
  0.012  0.805 -0.133
 -1.363  1.332 -0.344
 -2.358 -0.097  0.270
 -1.078 -1.411  0.082
  0.077 -0.605 -0.558
  1.408 -1.120 -0.073
A1[AH2+]AA[AH2+]1
 -0.040 -1.221  0.196
  1.109 -0.430 -0.228
  0.820  0.943  0.178
 -0.701  1.046 -0.070
 -1.186 -0.339 -0.078
A1AA2AA=A[A@H]2A1
 -2.138 -0.149  0.384
 -1.460  1.121 -0.188
 -0.022  0.819 -0.142
  1.229  1.191  0.132
  2.061 -0.006  0.326
  1.389 -1.086 -0.073
  0.058 -0.602 -0.580
 -1.117 -1.285  0.141
A1AAa2aaaa[a+]2A1
 -2.372 -0.701  0.411
 -2.417  0.612 -0.222
 -1.305  1.358 -0.000
  0.004  0.653 -0.009
  1.172  1.410  0.052
  2.410  0.764  0.055
  2.421 -0.630 -0.003
  1.213 -1.316 -0.070
  0.048 -0.672 -0.069
 -1.178 -1.474 -0.144
A1AA=A2A=AAA=A2A1
  2.465 -0.786 -0.294
  2.412  0.694 -0.035
  1.230  1.391  0.072
 -0.005  0.745  0.071
 -1.226  1.439  0.015
 -2.394  0.704 -0.068
 -2.386 -0.641 -0.094
 -1.262 -1.363 -0.000
 -0.051 -0.732  0.098
  1.216 -1.455  0.235
A1AAA2=A(A1)AAAA2
 -2.436 -0.656  0.386
 -2.434  0.670 -0.384
 -1.234  1.493  0.083
  0.025  0.670  0.032
  0.023 -0.671 -0.033
 -1.242 -1.485 -0.084
  1.221 -1.346 -0.057
  2.390 -0.687 -0.032
  2.420  0.657  0.030
  1.270  1.356  0.062
A1AAa2aa[aH+]a2A1
 -2.118  0.712 -0.387
 -2.218 -0.676  0.255
 -0.963 -1.460 -0.097
  0.290 -0.701 -0.011
  1.672 -1.135 -0.052
  2.423 -0.005  0.077
  1.565  1.072 -0.152
  0.303  0.683  0.146
 -0.957  1.507  0.219
A1AAa2[a+]aaaa2A1
 -2.425 -0.639  0.375
 -2.343  0.709 -0.354
 -1.150  1.377  0.056
  0.013  0.677  0.026
  1.157  1.352  0.060
  2.327  0.745  0.039
  2.409 -0.632 -0.019
  1.238 -1.376 -0.058
  0.024 -0.706 -0.036
 -1.251 -1.506 -0.087
A1A=Aa2aa[aH]a2A1
  2.074 -0.633  0.003
  2.064  0.649  0.004
  0.954  1.356 -0.002
 -0.280  0.696 -0.009
 -1.576  1.080  0.001
 -2.344  0.027  0.006
 -1.587 -1.103  0.000
 -0.269 -0.712 -0.003
  0.967 -1.358 -0.003
a1a[a+]a2aaaaa2a1
  2.361 -0.756 -0.002
  2.344  0.633 -0.004
  1.222  1.389 -0.001
  0.032  0.696  0.004
 -1.168  1.435  0.007
 -2.349  0.749 -0.006
 -2.344 -0.644 -0.003
 -1.225 -1.328  0.000
 -0.040 -0.716  0.001
  1.167 -1.458  0.004
A1AAA2(AA1)AA=AA2
  2.616  0.228 -0.036
  1.943 -1.013 -0.625
  0.723 -1.382  0.225
 -0.251 -0.213  0.253
  0.409  1.041  0.808
  1.630  1.398 -0.044
 -0.796  0.031 -1.052
 -2.153  0.396 -0.883
 -2.616  0.086  0.281
 -1.503 -0.573  1.076
A1A=Aa2aaaaa2A=A1
 -2.366 -0.052  0.840
 -2.033 -1.263  0.013
 -0.851 -1.481 -0.441
  0.241 -0.702 -0.219
  1.459 -1.353  0.027
  2.608 -0.629  0.246
  2.573  0.757  0.225
  1.387  1.416 -0.010
  0.204  0.697 -0.232
 -1.030  1.465 -0.464
 -2.187  1.144  0.017
A1A=AA2=A(AAA2)A1
 -2.141  0.635  0.052
 -2.124 -0.648  0.046
 -1.015 -1.335 -0.000
  0.225 -0.677 -0.058
  0.234  0.686 -0.058
  1.653  1.198 -0.124
  2.534 -0.010  0.267
  1.638 -1.206 -0.124
 -1.005  1.358 -0.000
A1A[A@@H]2AAAA2A1
  2.210 -0.084 -0.098
  1.215 -1.272 -0.112
 -0.035 -0.620  0.502
 -1.274 -1.113 -0.097
 -2.125 -0.068 -0.227
 -1.363  1.211  0.063
  0.052  0.802  0.102
  1.323  1.145 -0.133
A1A=AA2=AA=AA2=A1
  2.125  0.768 -0.002
  2.161 -0.699 -0.000
  1.019 -1.412  0.000
 -0.276 -0.728  0.000
 -1.531 -1.136  0.001
 -2.343 -0.066  0.000
 -1.654  1.058 -0.001
 -0.333  0.745 -0.001
  0.830  1.474  0.003
a1[aH+]aa2aaaa2a1
 -2.025 -0.754  0.089
 -2.125  0.622 -0.209
 -0.987  1.387  0.117
  0.253  0.750  0.051
  1.604  1.128  0.013
  2.306  0.017 -0.048
  1.570 -1.035 -0.053
  0.288 -0.720  0.005
 -0.883 -1.396  0.033
a1aaa2aa[a+]aa2a1
  2.370 -0.744 -0.000
  2.404  0.650  0.000
  1.255  1.380  0.001
  0.017  0.719 -0.000
 -1.202  1.416  0.000
 -2.377  0.690 -0.000
 -2.372 -0.641 -0.001
 -1.266 -1.346  0.003
 -0.019 -0.701 -0.002
  1.188 -1.419 -0.001
a1aa2aa3aaaa3a2a1
  3.428 -0.411  0.002
  2.763  0.761  0.002
  1.365  0.766  0.001
 -0.000  1.918 -0.001
 -1.365  0.766 -0.001
 -2.763  0.761 -0.001
 -3.428 -0.411 -0.001
 -2.105 -1.607  0.001
 -0.724 -0.468  0.001
  0.724 -0.468  0.002
  2.105 -1.607 -0.003
A1AAa2a[aH+]aa2A1
  2.122 -0.647 -0.047
  2.074  0.692 -0.045
  0.930  1.397 -0.000
 -0.302  0.738  0.050
 -1.591  1.107  0.101
 -2.340 -0.011 -0.211
 -1.605 -1.129  0.108
 -0.294 -0.737  0.050
  1.009 -1.410 -0.002
A1AA2A=AA[A@H]2A1
 -2.155  0.019  0.394
 -1.373  1.204 -0.226
  0.034  0.770 -0.162
  1.349  1.069  0.156
  2.105  0.027  0.275
  1.301 -1.217 -0.047
 -0.025 -0.658 -0.575
 -1.239 -1.211  0.187
A1AA2=A(A1)AA=AA2
  2.543  0.588  0.000
  1.426  1.337  0.000
  0.181  0.681  0.000
  0.272 -0.719  0.000
  1.969 -1.020  0.000
 -0.827 -1.511  0.000
 -2.092 -0.978  0.000
 -2.284  0.369 -0.001
 -1.184  1.250  0.000
a1aaa2[a+]aaaa2a1
  2.315 -0.648  0.000
  2.338  0.676  0.001
  1.220  1.388  0.000
 -0.018  0.695 -0.001
 -1.185  1.416 -0.001
 -2.326  0.682 -0.001
 -2.363 -0.719  0.004
 -1.199 -1.430 -0.002
  0.015 -0.718 -0.001
  1.201 -1.340 -0.001
A1A=AA2=A(A1)AAA2
 -2.169  0.653  0.113
 -2.120 -0.686  0.105
 -0.954 -1.382 -0.104
  0.223 -0.687 -0.051
  0.279  0.669 -0.049
 -0.962  1.524 -0.117
  1.620  1.076  0.021
  2.446  0.010  0.063
  1.639 -1.178  0.015
a1aaa2a[a+]aaa2a1
  2.374 -0.686 -0.005
  2.369  0.707 -0.003
  1.199  1.404  0.000
 -0.019  0.708  0.001
 -1.259  1.371  0.004
 -2.358  0.642 -0.001
 -2.313 -0.682 -0.004
 -1.188 -1.356 -0.002
 -0.015 -0.711  0.004
  1.210 -1.393  0.006
A1AAAA2(AA1)AAAA2
  2.444 -0.607 -0.005
  2.052  0.556 -0.874
  1.395  1.696 -0.073
  0.404  1.182  0.991
 -0.449  0.052  0.486
  0.211 -1.288  0.870
  1.299 -1.640 -0.030
 -1.863  0.110  1.084
 -2.838  0.212 -0.108
 -2.049 -0.390 -1.297
 -0.607  0.116 -1.044
A1AAA2=A(AAAA2)A1
 -2.343 -1.082  0.445
 -2.764  0.149 -0.373
 -1.599  1.478  0.045
 -0.024  0.678  0.012
  0.109 -0.642 -0.037
  1.485 -1.275 -0.038
  2.597 -0.286 -0.003
  2.407  1.038  0.030
  1.171  1.553  0.041
 -1.039 -1.612 -0.120
A1AA2=A(A1)A=AAA2
  2.349  0.027 -0.001
  1.578 -1.072 -0.000
  0.277 -0.691  0.000
  0.248  0.696  0.000
  1.563  1.121 -0.000
 -0.926  1.336  0.000
 -2.061  0.671  0.001
 -2.090 -0.690 -0.002
 -0.937 -1.394  0.002
A1AAa2aaa[a+]a2A1
  2.405  0.706  0.389
  2.441 -0.616 -0.387
  1.272 -1.481  0.081
 -0.015 -0.702  0.032
 -1.221 -1.422  0.059
 -2.422 -0.719  0.032
 -2.379  0.668 -0.030
 -1.222  1.390 -0.060
 -0.055  0.669 -0.031
  1.195  1.510 -0.084
A1AAA2(AAAAA2)AA1
 -2.727  0.430  0.308
 -2.337 -0.459 -0.878
 -1.158 -1.347 -0.469
  0.000 -0.462  0.000
  1.157 -1.347  0.470
  2.336 -0.458  0.878
  2.727  0.430 -0.307
  1.509  1.247 -0.746
  0.439  0.362 -1.082
 -0.439  0.362  1.081
 -1.509  1.247  0.745
A1A=AA2AA[A@H]2A1
 -1.782 -0.647  0.019
 -1.799  0.697  0.054
 -0.655  1.464 -0.028
  0.533  0.692 -0.120
  1.821  0.731  0.233
  1.930 -0.781  0.113
  0.549 -0.749 -0.530
 -0.595 -1.410  0.256
A1AAA2(AA1)AAAAA2
 -2.777  0.402  0.305
 -2.343 -0.482 -0.867
 -1.172 -1.365 -0.433
  0.000 -0.482 -0.000
 -0.433  0.402  1.172
 -1.605  1.285  0.738
  1.172 -1.365  0.433
  2.343 -0.482  0.867
  2.777  0.402 -0.305
  1.605  1.285 -0.738
  0.433  0.402 -1.172
A1AAa2a[aH]aa2AA1
 -2.111 -0.021  0.783
 -1.895  1.178 -0.017
 -0.674  1.531 -0.455
  0.493  0.681 -0.190
  1.739  1.113  0.082
  2.516  0.107  0.275
  1.776 -1.074  0.118
  0.508 -0.703 -0.176
 -0.556 -1.549 -0.413
 -1.796 -1.259 -0.003
A1AAa2aa[aH]a2=A1
 -2.050  0.726  0.013
 -2.101 -0.736  0.362
 -0.922 -1.489 -0.266
  0.280 -0.666 -0.106
  1.609 -1.053  0.024
  2.337  0.027  0.120
  1.510  1.126  0.065
  0.239  0.688 -0.069
 -0.902  1.373 -0.146
A1=AAA2=A(AAA2)A1
  2.169  0.653  0.115
  2.121 -0.686  0.101
  0.954 -1.382 -0.104
 -0.223 -0.687 -0.050
 -0.279  0.669 -0.049
 -1.620  1.076  0.021
 -2.446  0.009  0.060
 -1.639 -1.178  0.019
  0.962  1.524 -0.116
A1=AAA2AA=AAA2A1
  1.957 -0.880  0.752
  2.412  0.240  0.130
  1.568  1.058 -0.679
  0.082  0.773 -0.746
 -0.557  1.382  0.508
 -1.927  0.827  0.740
 -2.374 -0.263  0.206
 -1.577 -1.113 -0.737
 -0.121 -0.748 -0.713
  0.538 -1.276  0.539
A1A[A@H]2AAAA2A1
 -2.200  0.106  0.131
 -1.184  1.277  0.149
  0.031  0.616 -0.512
  1.303  1.107  0.005
  2.092  0.054  0.320
  1.355 -1.216 -0.065
 -0.058 -0.805 -0.115
 -1.338 -1.140  0.087
A1A[A+]2AAA1A=A2
 -0.865 -1.222 -0.628
  0.655 -1.198 -0.797
  1.221 -0.008 -0.132
  0.680  1.217 -0.751
 -0.843  1.255 -0.590
 -1.286  0.009  0.197
 -0.447 -0.022  1.472
  0.888 -0.031  1.227
A1AAa2a[aH]aa2A1
  2.110  0.691  0.383
  2.126 -0.634 -0.382
  0.965 -1.519  0.090
 -0.301 -0.700  0.042
 -1.575 -1.132  0.071
 -2.377 -0.045  0.004
 -1.559  1.093 -0.069
 -0.318  0.702 -0.045
  0.930  1.548 -0.092
A1AAA2(A1)AAA=A2
  2.033  0.960 -0.616
  2.412 -0.159  0.385
  1.081 -0.513  1.079
 -0.044 -0.091  0.116
  0.646  0.502 -1.131
 -0.826  0.944  0.742
 -2.300  0.707  0.079
 -2.149 -1.062 -0.376
 -0.855 -1.288 -0.277
a1aaa2aa[aH]a2a1
  2.131  0.715  0.003
  2.143 -0.680 -0.002
  0.957 -1.387 -0.000
 -0.259 -0.697  0.000
 -1.660 -1.115  0.001
 -2.397 -0.043  0.001
 -1.589  1.098 -0.000
 -0.265  0.709 -0.001
  0.939  1.404 -0.002
A1AAA2AA=AA2=AA1
  2.485 -0.044 -0.199
  1.728  1.240 -0.445
  0.658  1.480  0.622
 -0.542  0.716  0.241
 -1.734  1.184 -0.156
 -2.561 -0.014 -0.390
 -1.753 -1.084 -0.114
 -0.586 -0.662  0.246
  0.614 -1.508  0.631
  1.691 -1.308 -0.437
A1AAa2[a+]aaa2A1
  2.096 -0.595 -0.379
  2.093  0.750  0.356
  0.861  1.554 -0.083
 -0.300  0.658 -0.036
 -1.651  1.009 -0.062
 -2.362 -0.090  0.001
 -1.486 -1.179  0.069
 -0.218 -0.693  0.044
  0.970 -1.417  0.091
A1=AA2AA[A@H]2A1
  1.715  0.011 -0.347
  0.972  1.094 -0.034
 -0.286  0.757  0.488
 -1.369  0.784 -0.316
 -1.570 -0.707 -0.379
 -0.390 -0.704  0.591
  0.925 -1.232 -0.006
A1AAA2=AAAA=A2A1
 -2.409 -0.703  0.391
 -2.438  0.616 -0.389
 -1.271  1.483  0.081
  0.016  0.703  0.033
  1.196  1.396  0.065
  2.412  0.697  0.032
  2.410 -0.648 -0.028
  1.243 -1.336 -0.063
  0.046 -0.691 -0.036
 -1.209 -1.521 -0.083
A1A[AH+]2AAA1AA2
 -0.746  0.148  1.435
  0.784  0.185  1.383
  1.254  0.032 -0.013
  0.736  1.139 -0.845
 -0.812  1.141 -0.848
 -1.289 -0.035  0.013
 -0.727 -1.342 -0.561
  0.803 -1.265 -0.561
A1AAa2[aH]aaa2A1
 -2.079  0.688 -0.001
 -2.108 -0.655  0.000
 -0.967 -1.375  0.001
  0.273 -0.701  0.001
  1.594 -1.101 -0.003
  2.345  0.018  0.002
  1.568  1.070  0.000
  0.288  0.688  0.000
 -0.918  1.370 -0.000
a1aaa2AA[A+]a2a1
 -2.106 -0.984 -0.060
 -2.264  0.391 -0.043
 -1.166  1.227  0.022
  0.112  0.698  0.072
  1.465  1.348  0.175
  2.518  0.478 -0.263
  2.012 -0.939  0.077
  0.259 -0.691  0.040
 -0.833 -1.527 -0.018
A1AA=A2AAAA=A2A1
 -2.349  0.640  0.563
 -2.455 -0.791  0.030
 -1.100 -1.426 -0.084
  0.021 -0.725 -0.184
  1.352 -1.430 -0.311
  2.389 -0.668  0.528
  2.401  0.771  0.061
  1.117  1.463 -0.096
 -0.016  0.742 -0.194
 -1.360  1.424 -0.312
A1AAa2a[a+]aa2A1
  2.429 -0.029  0.372
  1.871 -1.211 -0.431
  0.515 -1.643  0.114
 -0.472 -0.569  0.043
 -1.827 -0.697  0.035
 -2.371  0.496 -0.012
 -1.382  1.437 -0.052
 -0.199  0.775 -0.019
  1.436  1.442 -0.050
a1aaa2aaaa2[a+]1
  2.090  0.644  0.001
  2.102 -0.743 -0.004
  0.906 -1.437  0.002
 -0.280 -0.707  0.001
 -1.582 -1.051  0.000
 -2.374  0.120 -0.001
 -1.607  1.167 -0.001
 -0.218  0.695  0.000
  0.959  1.316  0.001
a1[aH]aa2aaaa2a1
 -2.084 -0.707  0.002
 -2.096  0.652 -0.003
 -0.952  1.372  0.002
  0.280  0.715  0.001
  1.564  1.108 -0.000
  2.327  0.034 -0.000
  1.584 -1.063 -0.001
  0.300 -0.708 -0.000
 -0.927 -1.404 -0.000
a1aaa2[a+]aaa2a1
  2.093 -0.678 -0.001
  2.095  0.727 -0.001
  0.915  1.403  0.000
 -0.295  0.680  0.001
 -1.564  1.062  0.001
 -2.347 -0.018 -0.003
 -1.564 -1.121  0.001
 -0.265 -0.693  0.001
  0.929 -1.358  0.000
A1AAAa2aaaaa2AA1
 -2.280  0.744  1.044
 -1.295 -0.446  1.149
 -1.632 -1.529  0.096
 -0.450 -1.762 -0.625
  0.582 -0.862 -0.343
  1.825 -1.192  0.140
  2.714 -0.179  0.461
  2.376  1.158  0.307
  1.134  1.512 -0.199
  0.262  0.511 -0.535
 -1.093  0.618 -1.132
 -2.142  1.429 -0.368
A1AA2AAA1[AH2+]2
 -1.222 -0.798 -0.507
 -1.255  0.769 -0.501
 -0.023  1.133  0.382
  1.219  0.802 -0.501
  1.251 -0.746 -0.514
  0.025 -1.144  0.362
  0.004 -0.013  1.281
A1AAA2(AA1)AAAA2
  2.622 -0.063  0.040
  1.852  1.011 -0.731
  0.600  1.406  0.056
 -0.285  0.176  0.254
  0.481 -0.905  1.016
  1.733 -1.294  0.226
 -0.714 -0.373 -1.122
 -2.189 -0.789 -0.864
 -2.627  0.296  0.152
 -1.470  0.534  0.971
[aH]1aaa2aaaa2a1
  2.034 -0.974  0.001
  2.201  0.377  0.000
  1.104  1.210 -0.000
 -0.152  0.664 -0.001
 -1.342  1.318 -0.002
 -2.511  0.618  0.003
 -1.963 -1.029 -0.001
 -0.215 -0.707 -0.000
  0.844 -1.473  0.000
A1=AAa2aaaa2A=A1
  2.204  0.544 -0.662
  2.045 -0.823 -0.706
  1.037 -1.627  0.503
 -0.481 -0.780  0.197
 -1.632 -1.296 -0.137
 -2.501 -0.359 -0.291
 -1.947  0.813 -0.057
 -0.636  0.574  0.270
  0.346  1.489  0.618
  1.568  1.462  0.263
A1AAA2=AA=AAA2A1
 -2.276  1.227  0.073
 -2.608 -0.133 -0.540
 -1.640 -1.394  0.335
 -0.031 -0.711  0.097
  0.987 -1.525 -0.142
  2.222 -1.068 -0.328
  2.542  0.221 -0.021
  1.489  1.118  0.583
  0.161  0.639  0.140
 -0.843  1.628 -0.194
A1AAAAAA=AAAAAA1
  1.427  2.238  0.536
  0.169  2.274 -0.188
 -0.869  1.625  0.362
 -2.209  1.625 -0.328
 -3.075  0.499  0.241
 -2.696 -0.824 -0.428
 -1.582 -1.478  0.349
 -0.561 -2.000 -0.283
  0.554 -2.652  0.494
  1.901 -2.215 -0.084
  1.826 -0.768 -0.496
  2.621  0.140  0.142
  2.488  1.540 -0.318
A1AAA2(A1)A=AAA2
  2.312 -0.551 -0.483
  2.232  0.723  0.396
  0.860  0.570  1.101
 -0.047 -0.045  0.023
  0.866 -0.755 -0.984
 -1.017 -1.017  0.641
 -2.251 -0.560  0.352
 -2.129  0.669 -0.428
 -0.823  0.965 -0.618
A1=AAa2aaaaa2AA1
 -2.551  0.016 -0.638
 -2.083  1.217 -0.411
 -0.991  1.423  0.559
  0.278  0.707  0.314
  1.394  1.380  0.150
  2.635  0.670 -0.205
  2.621 -0.638 -0.351
  1.376 -1.392 -0.139
  0.265 -0.761  0.192
 -0.854 -1.465  0.434
 -2.094 -1.161  0.092
A1AAAA=AAAA=AAA1
 -0.074  1.944 -0.513
  1.075  1.883  0.495
  2.357  1.445 -0.217
  2.711  0.017  0.202
  1.712 -0.943 -0.390
  1.087 -1.798  0.382
  0.088 -2.758 -0.210
 -1.325 -2.343  0.205
 -1.640 -0.987 -0.372
 -2.151 -0.054  0.391
 -2.466  1.302 -0.187
 -1.373  2.294  0.215
A1AAa2aaaa2[A-]1
 -2.139 -0.658 -0.316
 -2.102  0.707  0.380
 -0.897  1.512 -0.121
  0.296  0.667 -0.054
  1.640  1.041 -0.055
  2.342 -0.068  0.023
  1.503 -1.113  0.072
  0.270 -0.684  0.025
 -0.917 -1.404  0.045
A1AAA2=AAAAA2AA1
 -2.871  0.002 -0.144
 -1.947  1.102 -0.704
 -0.970  1.489  0.412
  0.318  0.746  0.230
  1.496  1.373  0.111
  2.688  0.626 -0.034
  2.639 -0.708 -0.199
  1.363 -1.382 -0.449
  0.270 -0.647  0.173
 -0.884 -1.303  0.754
 -2.098 -1.299 -0.145
[A+]1=AAA=[A+]A1
 -1.281  0.658  0.070
 -1.191 -0.678  0.060
 -0.003 -1.358 -0.115
  1.188 -0.683  0.061
  1.284  0.653  0.069
  0.003  1.410 -0.145
a1aaa2[aH]aaa2a1
 -2.108 -0.700 -0.004
 -2.069  0.682  0.002
 -0.925  1.337  0.001
  0.241  0.706 -0.000
  1.553  1.128 -0.001
  2.339  0.016 -0.001
  1.598 -1.053  0.000
  0.289 -0.696  0.001
 -0.917 -1.418  0.002
A1=AA=a2aaaaa2A1
 -2.365  0.706 -0.000
 -2.349 -0.675  0.001
 -1.195 -1.325 -0.001
 -0.034 -0.674 -0.000
  1.170 -1.403 -0.000
  2.358 -0.735  0.001
  2.363  0.667 -0.000
  1.197  1.350 -0.000
  0.004  0.693 -0.000
 -1.147  1.397 -0.000
A1AAAAAAAAAAAAA1
 -1.180  2.296  0.337
 -1.826  1.345 -0.398
 -3.066  0.802  0.198
 -3.181 -0.685 -0.163
 -2.046 -1.403  0.473
 -1.283 -2.129 -0.406
 -0.071 -2.852  0.124
  1.176 -2.187 -0.400
  1.945 -1.462  0.475
  3.131 -0.822 -0.153
  3.118  0.666  0.200
  1.927  1.290 -0.414
  1.281  2.218  0.351
  0.074  2.918 -0.218
A1AAA2=A(AAA2)A1
 -2.116 -0.661 -0.003
 -2.093  0.684  0.001
 -0.930  1.361  0.000
  0.270  0.682  0.000
  0.264 -0.685  0.001
  1.598 -1.125  0.000
  2.402  0.002 -0.001
  1.572  1.112 -0.001
 -0.968 -1.367  0.002
A1AA2=[A+]AAA2A1
 -2.373 -0.656 -0.001
 -1.744  1.062 -0.000
  0.010  0.731  0.001
  1.139  1.398  0.002
  2.270  0.467 -0.004
  1.611 -0.921  0.002
  0.147 -0.628  0.001
 -1.062 -1.454 -0.000
[aH]1aaa2AAAa2a1
  2.056  1.029  0.004
  2.243 -0.363 -0.002
  1.191 -1.182 -0.001
 -0.137 -0.665 -0.000
 -1.246 -1.422  0.001
 -2.577 -0.704  0.001
 -2.016  1.043 -0.000
 -0.263  0.731 -0.001
  0.747  1.531 -0.002
a1a[aH]a2aaaa2a1
 -2.104 -0.699  0.001
 -2.084  0.664  0.000
 -0.933  1.353 -0.002
  0.268  0.711 -0.001
  1.534  1.115  0.004
  2.322  0.048 -0.002
  1.601 -1.056 -0.001
  0.305 -0.711 -0.000
 -0.905 -1.422  0.001
a1aaa2a[aH]aa2a1
 -2.125  0.703  0.004
 -2.057 -0.686 -0.002
 -0.931 -1.350 -0.001
  0.262 -0.731  0.000
  1.576 -1.156  0.001
  2.364 -0.069  0.001
  1.576  1.089 -0.000
  0.306  0.739 -0.001
 -0.967  1.460 -0.002
A1AAa2aa[aH]a2A1
 -2.128 -0.704  0.377
 -2.153  0.628 -0.378
 -0.984  1.504  0.091
  0.277  0.680  0.042
  1.606  1.130  0.071
  2.402  0.041  0.002
  1.605 -1.068 -0.068
  0.304 -0.670 -0.042
 -0.930 -1.537 -0.094
a1a[a+]a2AAAa2a1
  2.162 -0.715  0.056
  2.122  0.672  0.052
  0.966  1.397  0.001
 -0.194  0.676 -0.060
 -1.604  1.224 -0.130
 -2.517  0.045  0.269
 -1.665 -1.180 -0.127
 -0.231 -0.701 -0.059
  0.965 -1.421 -0.001
A1AAa2aa[a+]a2A1
 -2.230  0.355 -0.416
 -2.131 -0.965  0.354
 -0.840 -1.687 -0.060
  0.278 -0.701 -0.025
  2.028 -0.982 -0.055
  2.513  0.686  0.019
  1.352  1.309  0.059
  0.194  0.652  0.039
 -1.168  1.336  0.081
A1=AAa2aaaaa2=A1
  2.377  0.726 -0.000
  2.380 -0.681  0.001
  1.152 -1.375 -0.001
 -0.011 -0.695  0.001
 -1.193 -1.387  0.002
 -2.362 -0.706 -0.002
 -2.334  0.706  0.001
 -1.175  1.345 -0.000
 -0.020  0.674 -0.000
  1.187  1.391 -0.001
A1AAA2(AAAA2)AA1
 -2.431 -0.259  0.347
 -1.940  0.961  0.609
 -0.639  1.426  0.008
  0.254  0.216 -0.262
  0.674 -0.434  1.068
  2.135 -0.888  0.822
  2.710  0.260 -0.044
  1.542  0.656 -0.972
 -0.501 -0.797 -1.121
 -1.807 -1.138 -0.451
A1A[A@@H]2AAA2A1
 -1.431  0.964  0.659
 -1.631 -0.732 -0.050
  0.100 -0.947 -0.644
  1.074 -1.312  0.485
  1.555  0.123  0.417
  0.656  0.426 -0.559
 -0.325  1.481 -0.309
a1aaa2aaa[a+]2a1
 -2.105 -0.638 -0.004
 -2.096  0.754  0.002
 -0.879  1.408  0.000
  0.295  0.658 -0.000
  1.593  1.036 -0.001
  2.354 -0.081 -0.000
  1.521 -1.145  0.000
  0.244 -0.675  0.001
 -0.925 -1.320  0.002
a1[a+]aa2AAAa2a1
 -2.115 -0.710  0.001
 -2.207  0.646  0.004
 -1.020  1.332  0.002
  0.225  0.700 -0.003
  1.624  1.153 -0.007
  2.428  0.073  0.006
  1.709 -1.065  0.002
  0.274 -0.711 -0.001
 -0.917 -1.416 -0.005
A1AAA2AA=AA=A2A1
 -2.411  0.697  0.372
 -2.409 -0.639 -0.382
 -1.217 -1.459  0.102
  0.021 -0.680  0.035
  1.185 -1.379  0.043
  2.408 -0.684  0.028
  2.373  0.677 -0.021
  1.200  1.304 -0.053
  0.052  0.660 -0.031
 -1.198  1.502 -0.089
A1AA2AAA[A@H]2A1
  2.207 -0.135 -0.209
  1.423  1.164  0.080
  0.005  0.800  0.114
 -1.296  1.137 -0.105
 -2.070  0.006 -0.252
 -1.371 -1.103  0.070
 -0.026 -0.621  0.555
  1.128 -1.248 -0.253
a1aaa2aa[a+]a2a1
  2.083  0.720 -0.003
  2.109 -0.691 -0.001
  0.971 -1.424  0.004
 -0.310 -0.740  0.000
 -1.585 -1.043 -0.001
 -2.237 -0.018 -0.005
 -1.609  1.021  0.005
 -0.324  0.744  0.003
  0.900  1.430 -0.002
A1AAA2=A(A1)AAA2
 -2.524 -0.614  0.456
 -2.523  0.614 -0.458
 -1.167  1.703  0.041
  0.276  0.668  0.015
  0.276 -0.668 -0.012
 -1.167 -1.703 -0.041
  1.904 -1.371 -0.024
  3.025  0.000 -0.002
  1.904  1.371  0.024
a1aaa2AAA[a+]2a1
  2.131  0.717  0.055
  2.178 -0.669  0.054
  0.981 -1.361 -0.004
 -0.216 -0.663 -0.058
 -1.632 -1.206 -0.124
 -2.516 -0.000  0.264
 -1.604  1.181 -0.128
 -0.227  0.656 -0.057
  0.906  1.346 -0.001
A1A[AH+]2AAAA2A1
  2.152 -0.213  0.217
  0.970 -1.190  0.438
 -0.036 -0.726 -0.532
 -1.389 -1.125 -0.082
 -2.157  0.180  0.207
 -1.021  1.214  0.426
  0.041  0.733 -0.591
  1.439  1.125 -0.085
A1Aa2aaa[a+]a2A1
  2.451 -0.083  0.001
  1.652  1.203  0.000
  0.215  0.738  0.000
 -0.994  1.413  0.000
 -2.181  0.649  0.000
 -2.073 -0.752  0.001
 -0.888 -1.425  0.001
  0.250 -0.650 -0.005
  1.567 -1.095  0.001
a1aaa2a[a-]aa2a1
 -2.100 -0.725 -0.002
 -2.113  0.677 -0.001
 -0.966  1.400  0.000
  0.279  0.733  0.000
  1.600  1.140  0.001
  2.369  0.044  0.000
  1.566 -1.103 -0.001
  0.297 -0.738 -0.001
 -0.933 -1.429  0.004
a1[a+]aa2aaaa2a1
 -2.066  1.017  0.001
 -2.300 -0.332 -0.003
 -1.205 -1.141  0.002
  0.134 -0.666  0.001
  1.382 -1.412 -0.000
  2.545 -0.744 -0.000
  2.043  0.967 -0.000
  0.286  0.738 -0.000
 -0.815  1.573  0.001
A1AA=A2AA=AAA2A1
  2.514 -0.280  0.046
  2.267  1.081  0.098
  1.007  1.539  0.038
 -0.029  0.723 -0.069
 -1.645  1.420 -0.140
 -2.634  0.030  0.268
 -2.179 -1.218  0.180
 -0.906 -1.522 -0.235
  0.162 -0.631 -0.123
  1.446 -1.145 -0.066
A1A=Aa2aaaaa2AA1
  2.386 -0.021 -0.840
  2.177  1.155  0.003
  1.019  1.456  0.474
 -0.213  0.689  0.232
 -1.395  1.411  0.003
 -2.581  0.753 -0.232
 -2.616 -0.632 -0.244
 -1.465 -1.354 -0.015
 -0.252 -0.704  0.220
  0.863 -1.498  0.440
  2.082 -1.256 -0.037
A1AA=A2A=AA=A2A1
  2.084 -0.675 -0.000
  2.097  0.669  0.001
  0.932  1.387  0.001
 -0.289  0.707 -0.000
 -1.592  1.085 -0.000
 -2.332 -0.007 -0.001
 -1.549 -1.089  0.003
 -0.283 -0.704 -0.001
  0.931 -1.371 -0.001
A1AA=a2[aH]aaa12
  1.322 -1.090  0.002
  2.125  0.017 -0.003
  1.274  1.156  0.002
 -0.003  0.705  0.001
 -1.339  1.076 -0.000
 -2.095 -0.078 -0.001
 -1.310 -1.112 -0.000
  0.022 -0.676  0.001
a1aa2aaaaa2[aH]1
 -2.330 -0.004 -0.001
 -1.580  1.062  0.000
 -0.279  0.696  0.001
  0.951  1.377  0.002
  2.064  0.649 -0.003
  2.029 -0.633  0.002
  0.939 -1.316  0.000
 -0.243 -0.711 -0.000
 -1.552 -1.121 -0.001
A1AAA2(A1)AA=AA2
  2.298 -0.651  0.298
  2.205  0.887  0.210
  0.754  1.225 -0.081
  0.015 -0.080 -0.183
  1.068 -1.147 -0.510
 -0.756 -0.416  1.098
 -2.138  0.006  0.823
 -2.349  0.213 -0.417
 -1.098 -0.038 -1.236
A1AAa2aaaaa2A=A1
 -2.374 -0.066  0.845
 -2.049 -1.292  0.038
 -0.826 -1.511 -0.443
  0.269 -0.692 -0.224
  1.505 -1.297  0.016
  2.584 -0.577  0.229
  2.556  0.742  0.228
  1.380  1.424  0.001
  0.199  0.700 -0.231
 -1.045  1.448 -0.467
 -2.195  1.121  0.009
a1aa2aaa[a+]a2a1
  2.571  0.650  0.003
  1.407  1.398  0.001
  0.138  0.694  0.001
 -1.179  1.244 -0.002
 -2.275  0.370 -0.002
 -2.059 -1.022 -0.000
 -0.816 -1.584  0.003
  0.230 -0.717  0.003
  1.979 -1.031 -0.003
A1AA=A2AAAAA2A1
 -2.578 -0.289 -0.395
 -2.403  0.988  0.428
 -1.029  1.548  0.165
  0.024  0.718 -0.069
  1.623  1.424 -0.334
  2.601  0.164  0.534
  2.310 -1.127 -0.098
  0.960 -1.601  0.060
 -0.130 -0.652 -0.084
 -1.378 -1.173 -0.206
A1A=Aa2aaaa2=A1
 -2.011  1.088 -0.002
 -2.220 -0.361  0.004
 -1.196 -1.161 -0.002
  0.125 -0.645  0.000
  1.292 -1.380  0.000
  2.492 -0.766  0.000
  2.020  0.956  0.000
  0.256  0.718  0.000
 -0.755  1.549 -0.001
[A-]1AAA[AH2+]1
  1.169  0.165  0.000
  0.617 -1.057  0.000
 -0.888 -0.912  0.000
 -1.124  0.610  0.000
  0.224  1.193 -0.001
A1=AAa2aaaaa2A1
 -2.397  0.691  0.000
 -2.470 -0.687  0.001
 -1.221 -1.467 -0.003
  0.044 -0.714  0.001
  1.275 -1.374  0.001
  2.434 -0.649  0.000
  2.392  0.747 -0.001
  1.178  1.415 -0.001
 -0.008  0.692  0.000
 -1.226  1.344  0.000
A1AAA2AAAAA2AA1
  2.736  0.220 -0.123
  1.874  1.308 -0.737
  0.586  1.413  0.014
 -0.312  0.619  0.472
 -1.674  1.133  0.797
 -2.569  0.658 -0.361
 -2.445 -0.853 -0.558
 -0.970 -1.272 -0.675
 -0.289 -0.769  0.520
  1.004 -1.333  0.842
  2.056 -1.123 -0.196
a1aa2aa[aH]a2a1
 -2.227 -0.742  0.001
 -1.015 -1.366  0.001
  0.159 -0.599 -0.000
  1.524 -0.788 -0.001
  2.132  0.358 -0.002
  1.214  1.365  0.003
 -0.013  0.787 -0.001
 -1.775  0.984 -0.001
A1AAAAAAAAAAAA1
  2.220 -0.596  0.426
  1.680 -1.572 -0.374
  1.041 -2.763  0.295
 -0.453 -2.800 -0.030
 -0.964 -1.381 -0.282
 -2.436 -1.288  0.129
 -3.001  0.067 -0.301
 -2.382  1.175  0.552
 -1.494  2.060 -0.324
 -0.212  2.411  0.434
  0.989  2.280 -0.505
  2.220  1.843  0.291
  2.791  0.559 -0.315
A1=AAa2aaaa2=A1
  2.058  1.002  0.001
  2.221 -0.367  0.002
  1.101 -1.198 -0.004
 -0.152 -0.653  0.001
 -1.345 -1.335  0.001
 -2.509 -0.686  0.001
 -1.977  1.019 -0.000
 -0.223  0.714 -0.000
  0.824  1.501 -0.000
A1AA2AAA(A1)AA2
 -1.731  0.036  0.067
 -1.059  1.252  0.598
  0.277  1.356 -0.138
  1.418  0.822  0.707
  1.255 -0.659  1.019
  0.299 -1.340  0.090
 -1.156 -1.237  0.467
  0.530 -0.850 -1.342
  0.171  0.623 -1.470
A1=AA2AAA=A2AA1
 -1.810  1.270 -0.079
 -0.583  1.560  0.130
  0.429  0.601  0.141
  1.876  0.812  0.261
  2.446 -0.543 -0.214
  1.284 -1.443 -0.147
  0.199 -0.761  0.058
 -1.426 -1.441  0.226
 -2.411 -0.057 -0.373
A1AAa2a1aa[a+]2
 -0.983 -1.471  0.001
 -2.329 -0.728  0.001
 -1.763  1.014 -0.001
 -0.007  0.742 -0.001
  0.184 -0.591  0.000
  1.598 -0.756 -0.001
  2.139  0.435 -0.002
  1.158  1.358  0.003
A1AAa2aaa[a+]12
  1.275 -1.218  0.001
  2.499 -0.294  0.007
  1.673  1.343 -0.003
 -0.003  0.793 -0.001
 -1.698  1.312  0.003
 -2.414 -0.326 -0.001
 -1.294 -1.085 -0.005
 -0.036 -0.526 -0.000
A1A[a+]2aaaa2A1
 -2.207  0.002 -0.253
 -1.318  1.205  0.131
  0.060  0.701  0.051
  1.325  1.079 -0.022
  2.082 -0.001 -0.066
  1.323 -1.081 -0.022
  0.059 -0.701  0.051
 -1.325 -1.205  0.132
A1A=AA=a2aaaa12
  1.062 -1.227 -0.002
  2.195 -0.407 -0.002
  2.072  0.903 -0.000
  0.901  1.445  0.003
 -0.188  0.718  0.003
 -1.927  1.090 -0.003
 -2.528 -0.591  0.003
 -1.414 -1.280  0.001
 -0.177 -0.649  0.001
A1=AAA[AH+]A=A1
  0.999  1.136  0.073
  1.571  0.013 -0.031
  0.977 -1.282 -0.266
 -0.358 -1.457  0.430
 -1.448 -0.655 -0.218
 -1.408  0.734 -0.030
 -0.332  1.508  0.039
A1A2AA3A(A2)A13
  0.541  1.235  0.666
  1.264 -0.000  0.008
  0.514  0.000 -1.372
 -0.956  0.000 -0.870
 -0.952 -0.787  0.451
  0.541 -1.235  0.666
 -0.951  0.787  0.451
A1AA=a2aaaa2AA1
 -2.015  0.424  0.907
 -1.789  1.340 -0.294
 -0.363  1.688 -0.314
  0.521  0.751 -0.191
  2.249  0.885  0.191
  2.607 -0.865  0.244
  1.422 -1.397 -0.042
  0.323 -0.600 -0.298
 -0.986 -1.169 -0.689
 -1.973 -1.060  0.485
A1AA=A2AAA=A2A1
  2.206  0.331  0.483
  2.131 -1.029 -0.207
  0.737 -1.612 -0.071
 -0.283 -0.757 -0.031
 -2.086 -0.967  0.080
 -2.501  0.647  0.032
 -1.280  1.328 -0.052
 -0.156  0.723 -0.083
  1.236  1.334 -0.155
a1aa2a[a+]aa2a1
  2.212 -0.750 -0.001
  0.995 -1.348 -0.001
 -0.149 -0.595  0.000
 -1.515 -0.789  0.001
 -2.120  0.367  0.002
 -1.207  1.352 -0.004
  0.009  0.780  0.001
  1.772  0.982  0.001
A1AAa2aaaaa2AA1
  2.783  0.558 -0.392
  2.337 -0.833 -0.793
  1.313 -1.556  0.529
 -0.266 -0.800  0.234
 -1.337 -1.574 -0.180
 -2.576 -0.961 -0.391
 -2.709  0.416 -0.187
 -1.628  1.166  0.227
 -0.398  0.557  0.432
  0.777  1.411  0.862
  1.705  1.616 -0.337
A1AAA2=AAAA2AA1
  2.638 -0.328  0.173
  1.924  0.693 -0.711
  0.877  1.452  0.095
 -0.457  0.715  0.041
 -1.626  1.372  0.193
 -2.808  0.615  0.156
 -2.199 -0.985 -0.110
 -0.537 -0.621 -0.157
  0.553 -1.561 -0.376
  1.632 -1.354  0.693
a1aaa2AAA=Aa2a1
 -2.404 -0.705  0.004
 -2.416  0.684 -0.001
 -1.238  1.398 -0.001
 -0.023  0.714 -0.001
  1.266  1.417  0.000
  2.402  0.688  0.001
  2.379 -0.707  0.001
  1.274 -1.391 -0.000
 -0.015 -0.699 -0.001
 -1.225 -1.396 -0.002
A1Aa2aa[a+]a2A1
  2.233  0.026 -0.249
  1.338 -1.173  0.133
 -0.043 -0.675  0.051
 -1.340 -1.114 -0.027
 -2.120 -0.018 -0.068
 -1.324  1.060 -0.019
 -0.076  0.672  0.051
  1.334  1.224  0.131
A1AAAa2aaaa2AA1
 -1.658 -0.656  1.133
 -2.580  0.058  0.167
 -1.857  0.931 -0.842
 -0.681  1.672 -0.220
  0.553  0.785 -0.065
  1.798  1.391  0.422
  2.944  0.618  0.429
  2.388 -0.907 -0.172
  0.673 -0.514 -0.395
 -0.398 -1.463 -0.856
 -1.178 -1.910  0.394
A1=AA=A2AAAA2A1
 -2.269 -0.335 -0.002
 -2.060  1.047 -0.001
 -0.815  1.500  0.000
  0.226  0.688 -0.000
  1.966  1.065  0.001
  2.639 -0.637 -0.000
  1.345 -1.465 -0.001
  0.118 -0.670 -0.001
 -1.148 -1.195  0.004
A1Aa2aa[aH]a2A1
  2.245  0.033 -0.004
  1.358 -1.226  0.002
 -0.054 -0.682  0.001
 -1.399 -1.073 -0.000
 -2.142  0.002 -0.001
 -1.303  1.121 -0.000
 -0.003  0.671  0.001
  1.298  1.153  0.002
A1Aa2[aH]aaa2A1
  2.258  0.016  0.256
  1.360  1.212 -0.130
 -0.055  0.684 -0.051
 -1.342  1.093  0.021
 -2.155 -0.047  0.066
 -1.383 -1.101  0.023
 -0.052 -0.668 -0.052
  1.367 -1.188 -0.131
a1aa2[a+]aaa2a1
 -2.217  0.710 -0.001
 -1.742 -1.011  0.001
  0.019 -0.770  0.001
  1.194 -1.327 -0.003
  2.136 -0.360  0.002
  1.505  0.840  0.001
  0.137  0.596  0.000
 -1.034  1.322 -0.001
A1AAA2(AAAA2)A1
  2.186  0.724 -0.197
  2.297 -0.683  0.177
  0.907 -1.281 -0.146
 -0.002 -0.048 -0.028
 -0.831 -0.104  1.268
 -2.232  0.315  0.762
 -2.244 -0.066 -0.647
 -1.000  0.006 -1.151
  0.918  1.141 -0.038
A1AA2AAAA(A1)A2
 -1.764  0.007 -0.676
 -1.229  1.184 -0.313
  0.006  1.239  0.552
  1.250  1.170 -0.300
  1.754 -0.012 -0.690
  1.214 -1.184 -0.321
 -0.007 -1.231  0.564
 -1.241 -1.171 -0.301
  0.018 -0.002  1.488
A1Aa2a[aH]aa2A1
 -2.256 -0.048 -0.257
 -1.333 -1.225  0.130
  0.070 -0.667  0.052
  1.371 -1.031 -0.018
  2.122  0.011 -0.060
  1.383  1.102 -0.032
  0.035  0.683  0.051
 -1.389  1.176  0.136
[AH-]1AAA=[A+]1
 -0.998 -0.589 -0.002
  0.288 -1.105  0.002
  1.101 -0.028 -0.001
  0.435  0.984 -0.001
 -0.826  0.739  0.002
A1A=Aa2aaaaa2A1
 -2.409 -0.597  0.001
 -2.288  0.754 -0.004
 -1.145  1.373  0.001
  0.031  0.698  0.001
  1.198  1.333  0.001
  2.337  0.677 -0.000
  2.381 -0.710 -0.001
  1.200 -1.429 -0.000
  0.002 -0.716  0.001
 -1.306 -1.385  0.001
A1=[A+]AA[AH+]1
  0.361 -1.090  0.051
  1.181 -0.113  0.048
  0.449  1.155 -0.134
 -1.018  0.754  0.157
 -0.971 -0.704 -0.120
A1AAA2AAAA2=AA1
 -2.506 -0.378 -0.322
 -2.022  0.961  0.157
 -0.767  1.446 -0.489
  0.432  0.719 -0.007
  1.540  1.374  0.347
  2.824  0.650  0.156
  2.238 -0.998 -0.201
  0.483 -0.677 -0.063
 -0.403 -1.562  0.051
 -1.818 -1.534  0.375
a1[aH]a2aaaa2a1
 -2.079  0.080  0.000
 -1.338 -1.082  0.001
  0.007 -0.700  0.001
  1.308 -1.095 -0.003
  2.042 -0.015  0.001
  1.293  1.031  0.000
  0.025  0.672  0.000
 -1.258  1.105 -0.001
A1AAAA=AAAA=AA1
  1.879  1.565  0.014
  1.480  0.200 -0.548
  2.222 -0.901  0.212
  1.399 -2.190  0.178
  0.022 -1.894 -0.357
 -0.898 -1.402  0.435
 -2.275 -1.108 -0.101
 -2.568  0.387  0.032
 -1.361  1.177 -0.406
 -0.552  1.686  0.489
  0.652  2.479  0.052
A1AA=A2AAAA2=A1
 -2.094  0.656  0.001
 -2.060 -0.690  0.000
 -0.905 -1.354 -0.000
  0.247 -0.703 -0.001
  1.565 -1.098 -0.001
  2.349 -0.005  0.004
  1.588  1.107 -0.002
  0.248  0.711 -0.001
 -0.935  1.375  0.000
A1AA2=A(A1)AAA2
  2.292  0.000 -0.335
  1.416 -1.195  0.101
 -0.001 -0.654  0.108
 -0.001  0.654  0.108
  1.416  1.195  0.101
 -1.433  1.156  0.114
 -2.256  0.000 -0.308
 -1.433 -1.156  0.114
A1AAA2(AA1)AAA2
 -2.400  0.121  0.103
 -1.681 -1.130 -0.402
 -0.390 -1.344  0.393
  0.526 -0.138  0.193
 -0.188  1.167  0.446
 -1.549  1.361 -0.190
  1.306 -0.165 -1.126
  2.505  0.382 -0.333
  1.871 -0.254  0.917
A1A[A@H]2AAA2A1
 -1.414  0.990 -0.660
 -1.645 -0.725  0.050
  0.086 -0.946  0.642
  1.055 -1.325 -0.486
  1.558  0.102 -0.415
  0.663  0.418  0.560
 -0.301  1.488  0.310
A1AAA2(A1)AAAA2
 -2.308  0.387  0.523
 -2.101 -0.700 -0.458
 -0.823 -0.386 -1.151
  0.064  0.169 -0.018
 -0.919  0.964  0.859
  0.657 -0.899  0.724
  1.998 -1.016  0.184
  2.348  0.462 -0.124
  1.082  1.017 -0.543
A1=AAA2=AAAA2A1
  2.062 -0.734 -0.261
  2.076  0.616 -0.246
  0.997  1.322  0.253
 -0.230  0.703  0.112
 -1.474  1.199 -0.039
 -2.363  0.111 -0.154
 -1.642 -1.031 -0.072
 -0.314 -0.681  0.112
  0.885 -1.507  0.294
A1AAAAAA=AAAAA1
 -0.218 -2.026  0.524
  0.885 -2.381 -0.475
  2.162 -1.615 -0.121
  1.967 -0.152 -0.426
  2.065  0.756  0.582
  1.783  2.164  0.242
  0.380  2.252 -0.306
 -0.534  1.367  0.083
 -1.903  1.429 -0.448
 -2.798  0.473 -0.100
 -2.319 -0.684  0.672
 -1.471 -1.580 -0.232
A1A[AH+]2AAA1A2
 -1.233 -0.764  0.504
 -1.192  0.782  0.513
  0.005  1.047 -0.293
  1.195  0.775  0.513
  1.227 -0.771  0.505
 -0.004 -1.149 -0.380
  0.000  0.077 -1.363
A1A2AA3AA1AA3A2
 -0.074  0.125  1.613
 -1.314  0.049  0.718
 -1.216  1.159 -0.363
  0.032  0.687 -1.167
  1.229  1.173 -0.297
  1.245  0.089  0.836
  1.256 -1.203 -0.135
  0.037 -0.865 -1.044
 -1.196 -1.213 -0.160
A1AAA[AH2+]AAA1
  0.307  1.424 -0.718
  1.615  0.924 -0.100
  1.310 -0.284  0.793
  1.024 -1.504 -0.082
 -0.331 -1.396 -0.662
 -1.301 -0.998  0.383
 -1.842  0.391  0.029
 -0.784  1.445  0.354
A1AA=a2aaaaa2A1
  2.285 -0.706 -0.442
  2.397  0.605  0.128
  1.183  1.336  0.065
  0.039  0.692  0.046
 -1.176  1.420 -0.033
 -2.352  0.746 -0.071
 -2.351 -0.661 -0.041
 -1.192 -1.343  0.048
  0.006 -0.685  0.097
  1.164 -1.404  0.204
A1A=AA2=AAAA2A1
 -2.064 -0.675 -0.002
 -2.113  0.703 -0.000
 -0.975  1.417  0.000
  0.304  0.692  0.000
  1.547  1.087  0.001
  2.364 -0.053 -0.000
  1.557 -1.134 -0.001
  0.282 -0.697 -0.001
 -0.899 -1.343  0.003
A1=AA2AAAA2=AA1
 -2.121 -0.722  0.053
 -0.986 -1.380  0.199
  0.213 -0.679  0.052
  1.554 -1.223 -0.129
  2.504 -0.015 -0.271
  1.661  1.155  0.289
  0.239  0.694  0.109
 -0.884  1.439  0.007
 -2.180  0.733 -0.310
A1AAA2=AAAAA2A1
  2.458  0.719 -0.192
  2.415 -0.753  0.220
  1.177 -1.339 -0.317
 -0.007 -0.682 -0.049
 -1.153 -1.401  0.075
 -2.458 -0.700  0.356
 -2.461  0.649 -0.360
 -1.172  1.371 -0.078
 -0.011  0.692  0.054
  1.215  1.448  0.295
A1AAA2(AAA2)AA1
 -2.329 -0.152 -0.061
 -1.708  1.098  0.397
 -0.417  1.343 -0.391
  0.509  0.139 -0.218
  1.885  0.324 -0.868
  2.473 -0.371  0.372
  1.227  0.108  1.137
 -0.168 -1.181 -0.582
 -1.471 -1.311  0.215
a1aa2aaaa2[aH]1
 -2.109  0.133 -0.001
 -1.261  1.158  0.000
  0.030  0.657 -0.000
  1.383  1.019 -0.000
  2.119 -0.059 -0.001
  1.262 -1.181 -0.001
 -0.049 -0.690  0.004
 -1.373 -1.034 -0.001
A1AAa2aaaa2A=A1
  2.138 -0.342 -0.824
  1.713 -1.536 -0.021
  0.460 -1.651  0.447
 -0.489 -0.684  0.222
 -2.214 -0.937 -0.118
 -2.718  0.768 -0.251
 -1.575  1.439 -0.043
 -0.347  0.699  0.205
  0.959  1.371  0.406
  2.073  0.875 -0.025
a1aaa2=AAA=a2a1
 -2.105 -0.765 -0.000
 -2.172  0.619 -0.001
 -1.014  1.373 -0.001
  0.222  0.736  0.005
  1.616  1.216 -0.001
  2.433 -0.031 -0.000
  1.604 -1.058 -0.000
  0.300 -0.675 -0.001
 -0.886 -1.413 -0.000
A1=Aa2aaaaa2AA1
  2.339  0.731 -0.036
  1.201  1.355  0.129
  0.008  0.684  0.078
 -1.193  1.390 -0.013
 -2.387  0.706 -0.101
 -2.400 -0.682 -0.087
 -1.208 -1.389  0.009
 -0.013 -0.712  0.097
  1.288 -1.465  0.233
  2.361 -0.617 -0.309
a1aaa2AA=AAa2a1
  2.389 -0.758 -0.001
  2.433  0.631 -0.000
  1.280  1.363  0.002
  0.046  0.709  0.002
 -1.219  1.456 -0.004
 -2.467  0.682  0.001
 -2.423 -0.623  0.000
 -1.221 -1.333  0.000
 -0.006 -0.700  0.001
  1.185 -1.424 -0.001
a1aa2aaaa2[a+]1
  2.143 -0.317 -0.001
  1.486  0.869  0.003
  0.126  0.596 -0.001
 -1.078  1.293 -0.001
 -2.220  0.675 -0.000
 -1.720 -1.039  0.001
  0.037 -0.772 -0.000
  1.224 -1.304 -0.000
A1=AA2A=AAA2A1
  1.845 -0.006  0.491
  1.245  1.128  0.097
  0.004  0.769 -0.689
 -1.227  1.137  0.109
 -1.841  0.008  0.495
 -1.216 -1.123  0.084
 -0.010 -0.781 -0.681
  1.202 -1.132  0.096
a1aa[a+]a[a+]1
 -1.195  0.654  0.002
  0.001  1.366 -0.002
  1.196  0.653  0.000
  1.157 -0.677  0.001
 -0.000 -1.322 -0.000
 -1.157 -0.676 -0.001
A1A=AA2(A1)AA2
  1.682  0.647  0.000
  1.608 -0.731  0.000
  0.383 -1.167 -0.000
 -0.494  0.006 -0.000
  0.443  1.189 -0.000
 -1.810  0.028 -0.766
 -1.810  0.028  0.766
A1A=A[AH+]A=A1
 -1.286  0.000  0.157
 -0.750 -1.208 -0.033
  0.564 -1.453 -0.090
  1.658 -0.000  0.088
  0.564  1.453 -0.090
 -0.750  1.208 -0.032
A1AAAAAAAAAAA1
 -2.350 -0.849  0.409
 -2.459  0.440 -0.409
 -1.910  1.611  0.409
 -0.849  2.350 -0.409
  0.440  2.459  0.409
  1.611  1.910 -0.409
  2.350  0.848  0.409
  2.459 -0.440 -0.409
  1.910 -1.611  0.409
  0.849 -2.350 -0.409
 -0.440 -2.459  0.409
 -1.611 -1.910 -0.409
A1AA=AA[AH2+]1
  1.142 -0.883 -0.158
 -0.281 -1.352 -0.031
 -1.305 -0.485  0.083
 -1.075  0.864  0.096
  0.248  1.356 -0.314
  1.271  0.502  0.324
A1AAA2=AAAA2A1
 -1.984 -1.223 -0.256
 -2.342  0.035  0.535
 -1.425  1.445 -0.147
  0.208  0.755 -0.061
  1.300  1.449  0.001
  2.471  0.567  0.064
  1.875 -0.854  0.028
  0.428 -0.615 -0.053
 -0.528 -1.558 -0.110
A1=AAA2AAAA2A1
  2.067  0.653 -0.293
  2.067 -0.653 -0.294
  0.946 -1.461  0.319
 -0.296 -0.708  0.129
 -1.554 -1.102 -0.064
 -2.327 -0.000 -0.183
 -1.554  1.102 -0.065
 -0.296  0.708  0.128
  0.947  1.461  0.320
A1=AA2AA=AA2A1
  2.160  0.036 -0.001
  1.367  1.065  0.000
  0.049  0.701  0.000
 -1.340  1.184  0.000
 -2.160 -0.036 -0.001
 -1.366 -1.065 -0.002
 -0.049 -0.701  0.005
  1.340 -1.184 -0.002
A1AAa2aaaaa2A1
 -2.437  0.655 -0.390
 -2.433 -0.664  0.391
 -1.243 -1.498 -0.080
  0.025 -0.686 -0.034
  1.233 -1.375 -0.066
  2.431 -0.698 -0.033
  2.433  0.697  0.031
  1.221  1.383  0.069
  0.021  0.691  0.033
 -1.252  1.496  0.079
A1=AA=AA=AA=A1
 -1.519  0.275  0.519
 -1.178 -0.996  0.519
 -0.275 -1.518 -0.519
  0.996 -1.178 -0.519
  1.518 -0.274  0.520
  1.178  0.997  0.521
  0.276  1.515 -0.521
 -0.996  1.179 -0.519
A1A=Aa2aaaa2A1
  2.085 -0.984  0.002
  2.179  0.372  0.001
  1.147  1.154 -0.000
 -0.136  0.664 -0.000
 -1.343  1.376 -0.001
 -2.522  0.715 -0.000
 -2.014 -0.997  0.001
 -0.260 -0.737  0.001
  0.862 -1.565 -0.004
A1Aa2aaaaa2=A1
  2.405  0.126 -0.004
  1.667 -1.001  0.001
  0.311 -0.666  0.001
 -0.816 -1.434  0.000
 -2.064 -0.784 -0.001
 -2.111  0.549 -0.001
 -1.038  1.256  0.000
  0.176  0.697  0.001
  1.471  1.254  0.002
[AH2+]1AAA=AA1
  1.334 -0.218  0.341
  0.550 -1.256 -0.360
 -0.895 -1.167  0.139
 -1.367  0.259  0.072
 -0.556  1.265 -0.049
  0.935  1.116 -0.144
a1aaa2aaaaa2a1
  2.402 -0.696 -0.000
  2.400  0.709 -0.002
  1.207  1.410  0.004
 -0.007  0.709 -0.001
 -1.238  1.394 -0.001
 -2.402  0.698 -0.000
 -2.401 -0.709  0.001
 -1.207 -1.412  0.001
  0.007 -0.710 -0.000
  1.238 -1.394 -0.000
A1A=A2A=AAA2A1
 -2.103  0.006 -0.001
 -1.305  1.121 -0.000
 -0.017  0.704 -0.000
  1.385  1.127  0.001
  2.141 -0.048  0.001
  1.243 -1.137 -0.001
 -0.026 -0.690 -0.002
 -1.316 -1.086  0.003
A1=Aa2aaaaa2A1
 -2.473 -0.014 -0.004
 -1.661  1.117  0.002
 -0.245  0.696  0.001
  0.949  1.416  0.000
  2.145  0.706 -0.001
  2.114 -0.675 -0.001
  0.969 -1.334  0.000
 -0.193 -0.708  0.001
 -1.602 -1.202  0.002
A1=AA=A[AH+]A1
  1.142  0.834 -0.070
  1.303 -0.487 -0.126
  0.160 -1.377  0.115
 -1.086 -0.877  0.069
 -1.303  0.493 -0.234
 -0.215  1.412  0.246
[AH2+]1AAAAAA1
  1.748  0.011  0.017
  0.896  1.176  0.437
 -0.298  1.432 -0.441
 -1.514  0.695  0.158
 -1.497 -0.732 -0.144
 -0.253 -1.436  0.436
  0.920 -1.148 -0.460
A1AAa2aaaa2AA1
  2.597 -0.057 -0.169
  1.696 -1.187 -0.657
  0.627 -1.493  0.396
 -0.571 -0.613  0.151
 -1.861 -0.964  0.138
 -2.582 -0.010 -0.062
 -1.887  1.094 -0.213
 -0.531  0.715 -0.081
  0.700  1.570 -0.176
  1.810  0.942  0.675
A1AAA=AAAA=AA1
 -2.151  0.753  0.420
 -2.119 -0.400 -0.567
 -1.516 -1.661  0.066
 -0.043 -1.723 -0.286
  0.788 -1.089  0.489
  2.252 -0.902  0.218
  2.494  0.587 -0.094
  1.191  1.180 -0.625
  0.250  1.384  0.236
 -1.147  1.870  0.143
A1AAAA[AH2+]A1
 -0.423  1.428 -0.422
 -1.618  0.557 -0.005
 -1.225 -0.779  0.364
 -0.255 -1.400 -0.443
  1.140 -1.161  0.169
  1.617  0.146 -0.142
  0.767  1.211  0.479
A1=Aa2aaaa2AA1
 -2.056  0.613 -0.001
 -0.969  1.305 -0.001
  0.222  0.693  0.005
  1.556  1.128 -0.001
  2.332  0.028 -0.001
  1.584 -1.042 -0.000
  0.271 -0.686 -0.001
 -0.892 -1.366  0.000
 -2.049 -0.672  0.000
A1AAA=a2aaaa12
  0.936 -1.483  0.225
  2.111 -0.862 -0.536
  2.408  0.809  0.120
  0.911  1.527  0.025
 -0.145  0.769  0.033
 -1.843  1.286 -0.066
 -2.586 -0.336 -0.001
 -1.544 -1.111  0.088
 -0.249 -0.600  0.114
A1AAa2aaaa2=A1
 -2.102  1.050 -0.191
 -2.194 -0.324  0.476
 -1.191 -1.287 -0.168
  0.153 -0.661 -0.084
  1.316 -1.355 -0.048
  2.505 -0.711  0.040
  1.995  1.002  0.075
  0.248  0.724 -0.033
 -0.730  1.566 -0.067
A1=AAa2aaaa2A1
 -2.126  0.600  0.099
 -2.098 -0.742  0.107
 -0.847 -1.546 -0.119
  0.320 -0.667 -0.047
  1.670 -1.001  0.028
  2.368  0.110  0.066
  1.481  1.193  0.020
  0.228  0.695 -0.046
 -0.999  1.354 -0.106
A1=AAAAA=AAAA1
 -2.110 -0.648 -0.448
 -2.100  0.662 -0.451
 -1.243  1.412  0.536
  0.008  1.938 -0.171
  1.256  1.406  0.536
  2.107  0.648 -0.450
  2.101 -0.662 -0.450
  1.243 -1.412  0.536
 -0.007 -1.938 -0.172
 -1.255 -1.406  0.535
A1=AA2AA(A1)A2
  1.602 -0.032  0.012
  0.907 -1.185 -0.010
 -0.608 -1.060 -0.027
 -1.048 -0.042  1.054
 -0.649  1.032  0.029
  0.864  1.285 -0.017
 -1.068  0.003 -1.041
[a+]1aa[a+]aa1
  1.350 -0.004  0.002
  0.686 -1.158 -0.002
 -0.693 -1.158  0.000
 -1.357  0.008  0.001
 -0.673  1.162  0.000
  0.689  1.149 -0.002
[aH]1aa[aH]aa1
 -0.732  1.140  0.100
 -1.390 -0.112 -0.054
 -0.659 -1.228 -0.051
  0.745 -1.127  0.104
  1.371  0.117 -0.051
  0.663  1.208 -0.048
A1A=AA=A[AH+]1
  0.177 -1.401 -0.230
  1.285 -0.495  0.067
  1.105  0.788  0.112
 -0.173  1.356 -0.095
 -1.266  0.563 -0.069
 -1.129 -0.810  0.217
A1A=A2AAA=A2A1
 -2.202  0.027  0.004
 -1.294  1.191 -0.002
 -0.008  0.755 -0.001
  1.439  1.189  0.000
  2.240 -0.094  0.001
  1.278 -1.205  0.000
 -0.018 -0.725 -0.001
 -1.435 -1.138 -0.002
A1AA2=AAAA2=A1
 -2.208 -0.115 -0.004
 -1.444  0.982  0.002
 -0.061  0.618  0.001
  1.049  1.427  0.000
  2.516  0.501 -0.001
  1.612 -1.386  0.000
 -0.073 -0.787  0.001
 -1.393 -1.237  0.001
a1aaa2=AAAa2a1
  2.081 -0.732 -0.000
  2.128  0.673  0.001
  0.968  1.385  0.001
 -0.260  0.700 -0.000
 -1.584  1.135 -0.000
 -2.381 -0.017 -0.001
 -1.564 -1.087  0.004
 -0.281 -0.678 -0.001
  0.897 -1.377 -0.001
A1AAA=A[AH+]A1
  1.677  0.122 -0.140
  1.035 -1.193  0.288
 -0.262 -1.442 -0.473
 -1.409 -0.739  0.233
 -1.458  0.574  0.227
 -0.459  1.344 -0.420
  0.874  1.333  0.284
A1AAA2(AA1)AA2
 -2.070  0.000 -0.103
 -1.353  1.214  0.307
 -0.014  1.290 -0.434
  0.768 -0.000 -0.167
 -0.014 -1.290 -0.434
 -1.353 -1.214  0.307
  2.267  0.000 -0.461
  1.770 -0.000  0.986
A1AA=A2AAAA2A1
  2.223 -0.302 -0.491
  2.166  1.074  0.177
  0.753  1.609  0.079
 -0.275  0.698  0.048
 -2.010  1.029 -0.071
 -2.640 -0.692 -0.059
 -1.329 -1.489  0.042
 -0.127 -0.672  0.088
  1.237 -1.258  0.183
A1AAA2AAAAA2A1
 -2.498  0.712  0.279
 -2.498 -0.712 -0.279
 -1.249 -1.450  0.206
 -0.000 -0.712 -0.279
  1.249 -1.450  0.206
  2.498 -0.712 -0.279
  2.499  0.712  0.279
  1.249  1.450 -0.206
 -0.000  0.712  0.279
 -1.249  1.450 -0.206
a1aaa2AAA=a2a1
  2.079 -0.702  0.003
  2.061  0.638 -0.002
  0.952  1.319 -0.000
 -0.263  0.691 -0.000
 -1.529  1.149  0.001
 -2.355  0.082  0.001
 -1.558 -1.072 -0.000
 -0.306 -0.695 -0.001
  0.923 -1.408 -0.002
a1aaa[aH][aH]1
  0.018 -1.378  0.046
  1.143 -0.697  0.089
  1.147  0.691 -0.088
  0.025  1.378 -0.048
 -1.166  0.688  0.171
 -1.167 -0.683 -0.170
A1A=AA2AAAA2A1
  2.219 -0.656 -0.001
  2.110  0.755  0.000
  0.905  1.365  0.001
 -0.288  0.684  0.001
 -1.571  1.105 -0.003
 -2.373  0.024  0.001
 -1.616 -1.090  0.000
 -0.324 -0.718  0.000
  0.938 -1.466 -0.001
A1AAA[AH2+]A1
  0.706  1.248 -0.254
  1.450  0.000  0.230
  0.707 -1.248 -0.254
 -0.732 -1.212  0.266
 -1.400  0.000 -0.255
 -0.733  1.211  0.266
A1AA2AA(A1)A2
  1.621 -0.000 -0.208
  0.863 -1.247  0.270
 -0.631 -1.048 -0.039
 -1.259 -0.000  0.899
 -0.631  1.048 -0.039
  0.864  1.247  0.270
 -0.826 -0.000 -1.154
a1[aH]aa[a+]1
  0.106 -1.131 -0.001
 -1.058 -0.445  0.002
 -0.743  0.887 -0.002
  0.602  0.969  0.002
  1.092 -0.278 -0.001
A1AA[AH2+]AA1
  1.101 -0.894 -0.222
 -0.265 -1.398  0.254
 -1.351 -0.438 -0.243
 -1.040  0.920  0.255
  0.276  1.356 -0.258
  1.280  0.456  0.216
A1AA=a2aaaa12
  1.561  0.924 -0.000
  2.287 -0.428 -0.000
  1.170 -1.447  0.001
 -0.025 -0.757 -0.001
 -1.794 -0.981 -0.000
 -2.248  0.746  0.001
 -1.060  1.341 -0.000
  0.109  0.604 -0.000
A1A=AAA=[A+]1
 -0.863  1.153 -0.137
  0.623  1.250  0.069
  1.394  0.141  0.064
  0.810 -1.087 -0.116
 -0.544 -1.228  0.053
 -1.420 -0.231  0.067
A1A=Aa2aaaa12
 -1.249  1.158 -0.004
 -2.094 -0.044  0.002
 -1.292 -1.075  0.000
 -0.015 -0.662 -0.000
  1.242 -1.078 -0.001
  2.041 -0.071 -0.000
  1.349  1.058  0.001
  0.021  0.714  0.002
[a-]1aaa[a+]1
  0.026 -1.121 -0.002
  1.058 -0.362  0.001
  0.678  0.866  0.001
 -0.654  0.930 -0.002
 -1.109 -0.311  0.002
A1AAAAA=AAAA1
  0.786 -1.272 -0.314
 -0.287 -1.238  0.461
 -1.650 -1.436 -0.177
 -2.584 -0.307  0.257
 -2.135  1.014 -0.374
 -0.826  1.435  0.247
  0.297  1.162 -0.368
  1.616  1.385  0.319
  2.635  0.343 -0.124
  2.145 -1.087  0.074
A1=AA2A=AA1A2
  1.238 -0.646  0.483
  1.209  0.673  0.522
 -0.045  1.131 -0.308
 -1.218  0.628  0.547
 -1.177 -0.708  0.524
  0.027 -1.108 -0.341
 -0.035  0.030 -1.428
A1AA2AAA=A2A1
  2.319  0.759 -0.001
  0.967  1.436 -0.000
 -0.132  0.614  0.001
 -1.599  0.888  0.002
 -2.277 -0.487 -0.003
 -1.127 -1.464  0.002
  0.041 -0.746  0.001
  1.809 -1.002 -0.000
A1AAAA=[A+]A1
 -0.714  1.395 -0.292
 -1.668  0.278  0.125
 -1.166 -1.091 -0.284
  0.110 -1.379  0.388
  1.270 -0.901 -0.186
  1.572  0.395 -0.235
  0.597  1.305  0.481
[AH2+]1AA=AA1
  1.230  0.006 -0.157
  0.390  1.161  0.135
 -1.018  0.648 -0.057
 -1.008 -0.662 -0.057
  0.407 -1.155  0.136
A1AAAA[AH2+]1
 -0.720  1.211 -0.264
  0.721  1.210  0.254
  1.407 -0.001 -0.218
  0.719 -1.211  0.254
 -0.721 -1.210 -0.264
 -1.406  0.000  0.236
a1aaa2aaaa2a1
  2.102  0.994  0.001
  2.227 -0.389 -0.000
  1.139 -1.204 -0.002
 -0.171 -0.667 -0.001
 -1.343 -1.330  0.004
 -2.505 -0.714 -0.002
 -2.022  1.007 -0.000
 -0.265  0.745 -0.000
  0.841  1.560  0.001
a1aaa2AAAa2a1
  2.171 -0.694 -0.054
  2.170  0.694 -0.055
  0.974  1.381  0.002
 -0.226  0.691  0.060
 -1.649  1.204  0.127
 -2.531  0.002 -0.271
 -1.651 -1.202  0.129
 -0.228 -0.692  0.061
  0.970 -1.384 -0.001
A1AAAAAAAAAA1
  0.045  2.360  0.433
  1.093  1.738 -0.492
  2.074  0.905  0.333
  2.398 -0.391 -0.413
  1.778 -1.577  0.327
  0.485 -2.004 -0.370
 -0.670 -1.977  0.631
 -1.984 -1.669 -0.084
 -1.969 -0.263 -0.676
 -1.896  0.782  0.438
 -1.354  2.097 -0.128
A1A=A[A-]A=A1
 -0.152  1.400 -0.107
  1.175  0.788  0.051
  1.262 -0.559  0.052
  0.152 -1.330 -0.098
 -1.115 -0.823  0.048
 -1.323  0.522  0.053
A1Aa2aaaaa2A1
  2.443  0.018 -0.000
  1.600 -1.240 -0.001
  0.181 -0.726 -0.000
 -1.053 -1.330 -0.000
 -2.140 -0.568  0.001
 -2.036  0.753  0.002
 -0.864  1.367 -0.003
  0.269  0.666  0.001
  1.596  1.062  0.001
A1AAA=A[AH+]1
 -0.783  1.218  0.233
  0.692  1.214 -0.089
  1.375  0.054 -0.088
  0.724 -1.166  0.097
 -0.603 -1.243  0.061
 -1.406 -0.075 -0.215
A1AA=AA=[A+]1
  0.720  1.196 -0.298
 -0.691  1.240  0.287
 -1.426 -0.029 -0.063
 -0.752 -1.173 -0.134
  0.699 -1.172  0.131
  1.450 -0.064  0.077
A1Aa2aaaa2=A1
 -2.122  0.409 -0.002
 -1.539 -0.804  0.003
 -0.135 -0.598 -0.001
  1.020 -1.355 -0.001
  2.207 -0.733  0.000
  1.725  0.985  0.001
  0.013  0.759  0.000
 -1.168  1.341 -0.001
A1AA2(A1)AAA2
  2.055 -0.328 -0.103
  0.954 -0.612  0.935
 -0.000  0.131 -0.002
  1.213  0.877 -0.559
 -0.954 -0.629 -0.924
 -2.055 -0.326  0.108
 -1.213  0.887  0.545
A1A=AA[AH2+]1
  0.157  1.196 -0.132
 -1.092  0.448  0.052
 -0.872 -0.810  0.057
  0.607 -1.067 -0.128
  1.202  0.232  0.153
A1AAA2AAAA2A1
 -2.120  0.676  0.363
 -2.122 -0.676 -0.358
 -0.939 -1.513  0.140
  0.286 -0.700  0.027
  1.539 -1.193  0.007
  2.470  0.000  0.004
  1.539  1.193 -0.003
  0.286  0.700 -0.037
 -0.939  1.513 -0.140
a1aa[aH][a+]1
  0.841  0.798  0.001
 -0.540  1.019  0.001
 -1.155 -0.187 -0.002
 -0.196 -1.137  0.002
  1.048 -0.494 -0.002
A1AAA2(A1)AA2
 -1.809  0.731 -0.123
 -1.740 -0.770  0.253
 -0.360 -1.202 -0.306
  0.548  0.012 -0.039
 -0.365  1.240  0.079
  1.800 -0.124  0.821
  1.926  0.114 -0.686
A1AA[AH+]A=A1
  1.469  0.193 -0.155
  0.853 -1.116  0.349
 -0.516 -1.301 -0.322
 -1.433 -0.183  0.099
 -0.849  1.094  0.065
  0.474  1.312 -0.035
A1AA2AAA1A=A2
 -1.277  0.515 -0.942
  0.178  0.811 -1.334
  1.229  0.300 -0.352
  1.047 -1.224 -0.270
 -0.389 -1.560  0.136
 -1.197 -0.278  0.376
 -0.426  0.566  1.380
  0.835  0.871  1.007
A1AA2A=AAA2A1
  2.228 -0.028 -0.256
  1.323 -1.215  0.133
 -0.053 -0.690  0.057
 -1.360 -1.121 -0.024
 -2.176 -0.009 -0.073
 -1.298  1.165 -0.022
 -0.028  0.708  0.052
  1.363  1.189  0.132
A1[A-]A=AA=A1
 -0.915  1.002 -0.002
  0.438  1.284  0.002
  1.330  0.246 -0.002
  0.887 -0.996  0.000
 -0.425 -1.257  0.001
 -1.317 -0.280  0.000
A1AAa2aaaa2A1
 -2.114  1.020  0.342
 -2.190 -0.326 -0.387
 -1.143 -1.189  0.062
  0.131 -0.652  0.034
  1.299 -1.412  0.063
  2.505 -0.795  0.029
  2.039  0.929 -0.046
  0.283  0.702 -0.028
 -0.808  1.723 -0.067
A1AA=[A+]A=A1
  1.371 -0.017 -0.002
  0.682 -1.178  0.000
 -0.726 -1.140  0.001
 -1.349  0.016  0.000
 -0.665  1.160 -0.002
  0.689  1.160  0.003
A1AA=[A+]AA1
  1.143  0.808  0.297
 -0.163  1.365 -0.096
 -1.254  0.524 -0.088
 -1.175 -0.809  0.022
  0.209 -1.387  0.152
  1.240 -0.500 -0.286
A1=AAA=[A+]1
  0.331  1.081  0.001
  1.200  0.113  0.001
  0.435 -1.146 -0.002
 -1.009 -0.684  0.002
 -0.955  0.634 -0.002
A1AA2(A1)AA2
  1.803 -0.000  0.297
  0.818  1.062 -0.223
 -0.276 -0.000 -0.071
  0.819 -1.062 -0.224
 -1.688  0.000 -0.648
 -1.477 -0.000  0.869
A1AA=A[AH+]1
 -0.478 -1.181  0.002
  1.010 -0.781 -0.002
  0.976  0.732  0.001
 -0.310  1.129  0.001
 -1.200  0.100 -0.002
A1AAA=[A+]A1
 -0.608  1.260  0.350
 -1.411  0.157 -0.351
 -0.883 -1.198  0.131
  0.616 -1.216  0.062
  1.446 -0.192 -0.052
  0.840  1.190 -0.139
A1AA[A+]=AA1
  1.421 -0.166 -0.304
  0.582 -1.280  0.340
 -0.858 -1.151 -0.164
 -1.420  0.244 -0.032
 -0.545  1.237  0.073
  0.819  1.118  0.087
A1=AA=AA=AA1
 -0.470 -1.538  0.000
 -1.515 -0.616  0.002
 -1.415  0.789 -0.003
 -0.262  1.562  0.001
  1.090  1.142  0.001
  1.597 -0.079 -0.000
  0.974 -1.261 -0.001
A1AAA=AA=AA1
 -1.283  1.263 -0.227
 -1.846 -0.137 -0.518
 -1.112 -1.118  0.283
  0.101 -1.533  0.099
  1.381 -1.115  0.078
  1.767  0.190 -0.499
  1.129  1.282 -0.005
 -0.140  1.167  0.792
A1Aa2aaaa2A1
 -2.233  0.026 -0.249
 -1.338 -1.173  0.134
  0.042 -0.675  0.050
  1.340 -1.114 -0.027
  2.120 -0.018 -0.068
  1.324  1.059 -0.018
  0.076  0.672  0.051
 -1.334  1.224  0.130
A1A=AA=AA=A1
 -0.275 -1.585 -0.000
 -1.418 -0.765  0.001
 -1.482  0.611  0.001
 -0.438  1.533 -0.001
  0.922  1.304 -0.002
  1.605  0.091  0.003
  1.087 -1.190 -0.002
A1AAAA=AAAA1
 -0.815 -1.413 -0.484
  0.228 -1.575  0.554
  1.607 -1.229 -0.021
  1.898  0.241  0.292
  1.205  1.130 -0.704
  0.010  1.632 -0.444
 -0.583  1.176  0.891
 -1.903  0.425  0.556
 -1.643 -0.388 -0.641
a1aa2aaaa2a1
 -2.193  0.342  0.004
 -1.194  1.419 -0.002
  0.033  0.782 -0.001
  1.800  0.961  0.000
  2.210 -0.779  0.001
  1.003 -1.343  0.000
 -0.144 -0.573 -0.001
 -1.517 -0.811 -0.002
A1AAAA=[A+]1
 -0.832  1.164 -0.160
  0.617  1.226  0.334
  1.369  0.120 -0.287
  0.812 -1.074  0.089
 -0.549 -1.216  0.067
 -1.418 -0.220 -0.043
A1AA2AAA1AA2
  0.765  1.410 -0.305
 -0.765  1.410 -0.305
 -1.275 -0.000 -0.000
 -0.765 -0.441  1.373
  0.765 -0.441  1.374
  1.275  0.000  0.000
  0.765 -0.969 -1.068
 -0.765 -0.969 -1.069
A1=AAA[AH+]1
  0.978 -0.650  0.000
  1.004  0.655  0.000
 -0.298  1.354 -0.001
 -1.441 -0.026  0.000
 -0.243 -1.334 -0.001
A1A=AA=[A+]1
  0.160  1.208  0.001
 -1.154  0.458 -0.002
 -0.834 -0.850  0.002
  0.625 -0.990 -0.002
  1.204  0.176  0.001
A1[AH-]AAAA1
 -0.699  1.245 -0.002
 -1.421  0.041 -0.109
 -0.770 -1.203  0.000
  0.716 -1.269  0.242
  1.386 -0.039 -0.376
  0.787  1.225  0.245
A1AAA[AH2+]1
  0.419 -1.164  0.251
 -1.011 -0.771 -0.197
 -1.049  0.752  0.062
  0.426  1.194  0.077
  1.215 -0.009 -0.193
A1AAa2aaaa12
  1.310 -1.229 -0.116
  2.159  0.011  0.249
  1.290  1.096 -0.126
  0.006  0.657 -0.048
 -1.225  1.121  0.025
 -2.089  0.094  0.059
 -1.386 -1.051  0.011
 -0.062 -0.699 -0.051
A1AA2AAAA2A1
 -1.650  0.084  0.715
 -1.447 -0.959 -0.106
 -0.102 -0.770 -0.778
  1.009 -1.275  0.162
  1.648 -0.092  0.718
  1.448  0.974 -0.105
  0.104  0.771 -0.773
 -1.010  1.270  0.167
[AH2+]1AAAA1
  0.053 -1.143 -0.002
 -1.097 -0.416  0.002
 -0.795  0.899 -0.001
  0.696  0.983 -0.001
  1.142 -0.324  0.002
A1AAAAAAAAA1
  0.406  1.839  0.330
 -0.975  1.666 -0.305
 -1.856  0.816  0.612
 -2.487 -0.320 -0.196
 -1.638 -1.584 -0.048
 -0.219 -1.293 -0.461
  0.784 -1.509  0.460
  2.130 -1.148 -0.077
  2.390  0.322  0.262
  1.466  1.208 -0.576
a1aaa[a+]a1
  0.716  1.181 -0.003
  1.404 -0.020  0.002
  0.675 -1.201  0.000
 -0.706 -1.144 -0.001
 -1.414  0.018  0.000
 -0.674  1.164  0.002
A1AA2AAA1A2
 -1.239 -0.775 -0.512
 -1.239  0.775 -0.511
  0.000  1.120  0.368
  1.239  0.775 -0.512
  1.239 -0.775 -0.512
 -0.000 -1.120  0.368
  0.000 -0.000  1.313
a1aa[a+]aa1
 -1.203 -0.638  0.001
 -0.019 -1.365  0.000
  1.187 -0.668 -0.002
  1.165  0.662  0.003
  0.017  1.321 -0.002
 -1.148  0.690 -0.000
[aH+]1aaaa1
  1.123  0.006  0.133
  0.323  1.090 -0.114
 -0.892  0.639  0.048
 -0.891 -0.646  0.048
  0.337 -1.090 -0.114
A1AAA=[A+]1
  0.554  1.125 -0.001
 -0.961  0.836  0.002
 -1.019 -0.636 -0.002
  0.257 -1.115  0.002
  1.171 -0.212 -0.000
A1AA[AH2+]1
 -1.052  0.071  0.147
 -0.019 -1.032 -0.143
  1.053  0.035  0.147
  0.017  0.926 -0.151
A1AAAA=AAA1
 -0.528  1.094  0.896
  0.441  1.691 -0.105
  1.324  0.644 -0.779
  1.714 -0.447  0.229
  0.617 -1.424  0.461
 -0.582 -1.586  0.038
 -1.266 -0.555 -0.834
 -1.721  0.583  0.094
a1[a-]aaaa1
  1.371  0.181  0.001
  0.842 -1.097 -0.002
 -0.529 -1.277  0.001
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A1AAA[A+]A1
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A1AAA=AA=A1
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[A-]1AAA=A1
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A1AA=AAAA1
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A1AAAAAAA1
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[a-]1aaaa1
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A1AAA[A+]1
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[Aa]1AAAA1
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A1A=AAA=A1
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a1aaa[a+]1
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A1AA=AA=A1
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A1=AA=AAA1
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A1AAA=AAA1
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[aH]1aaaa1
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A1AAAA=AA1
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A1A[A-]AA1
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[A-]1AAAA1
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A1AA2AA1A2
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a1aaa[a]a1
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[At]1AAAA1
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a1aaa[aH]1
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A1AAA=AA1
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A1AAAAAA1
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A1=AA=AA1
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A1AA=AAA1
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A1AAAA=A1
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A1=AAA=A1
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A1AA21AA2
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A1AA=AA1
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A1A=AAA1
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A1AAA=A1
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A1AAAAA1
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a1aaaaa1
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A1AA=A1
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A1AAAA1
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a1aaaa1
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A1AAA1
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A1AA1
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