diff options
| author | Navan Chauhan <navanchauhan@gmail.com> | 2021-03-14 16:12:06 +0530 |
|---|---|---|
| committer | Navan Chauhan <navanchauhan@gmail.com> | 2021-03-14 16:12:06 +0530 |
| commit | f435359675d4d72ad8772e68977181b3c3c8a465 (patch) | |
| tree | 0f7d8fe3b7ea7854a14515a62a6aac58a30acd76 /docs/js/openbabel.data | |
| parent | 1c5d59d20aa024ef32fa976cf6a788b7f7d1a415 (diff) | |
updating web version
Diffstat (limited to 'docs/js/openbabel.data')
| -rw-r--r-- | docs/js/openbabel.data | 99721 |
1 files changed, 99721 insertions, 0 deletions
diff --git a/docs/js/openbabel.data b/docs/js/openbabel.data new file mode 100644 index 0000000..4bc4c97 --- /dev/null +++ b/docs/js/openbabel.data @@ -0,0 +1,99721 @@ +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 +6 -0.391 4.366 -1.138 +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 +6 -5.856 -4.840 -1.573 +8 -4.490 -5.112 -1.258 +6 -4.119 -6.422 -1.715 +6 -2.665 -6.664 -1.421 +8 -1.900 -5.687 -2.117 +6 -0.503 -5.950 -2.105 +6 0.179 -4.742 -2.658 +8 -0.083 -3.676 -1.732 +6 0.475 -2.435 -1.953 +6 0.492 -1.578 -0.842 +8 -0.010 -1.964 0.395 +6 0.469 -3.204 0.954 +6 -0.626 -4.208 1.127 +8 -1.415 -3.876 2.285 +6 -2.443 -4.831 2.458 +6 -3.249 -4.477 3.692 +8 -4.004 -3.305 3.416 +6 -5.191 -3.225 4.194 +6 -5.962 -2.026 3.710 +8 -6.350 -2.284 2.344 +6 0.934 -0.283 -0.996 +6 1.362 0.177 -2.238 +6 1.367 -0.674 -3.318 +6 0.935 -1.996 -3.183 +6 -8.064 3.393 -2.093 +6 -9.051 4.291 -1.656 +6 -9.157 4.612 -0.326 +6 -8.273 4.083 0.613 +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 +6 6.115 -0.384 -4.743 +6 5.231 -0.284 -3.490 +6 3.758 -0.275 -3.916 +6 5.478 -1.511 -2.641 +6 6.283 -2.580 -2.826 +6 6.015 -3.504 -1.806 +6 5.052 -3.002 -0.998 +7 4.741 -1.771 -1.512 +6 4.383 -3.497 0.251 +6 4.735 -4.977 0.468 +6 2.847 -3.433 0.099 +6 1.996 -3.307 1.179 +6 0.617 -3.368 1.056 +6 0.062 -3.556 -0.196 +6 0.877 -3.671 -1.297 +6 2.268 -3.625 -1.150 +8 -1.305 -3.612 -0.232 +6 -1.939 -3.743 -1.501 +6 -3.404 -3.800 -1.264 +8 -3.828 -2.529 -0.801 +6 -5.209 -2.479 -0.654 +6 -5.758 -2.806 0.586 +6 -7.141 -2.815 0.698 +6 -7.943 -2.479 -0.371 +6 -7.358 -2.103 -1.557 +6 -5.991 -2.094 -1.726 +6 -5.376 -1.638 -3.017 +6 -5.747 -0.210 -3.326 +6 -6.733 0.110 -4.257 +6 -7.123 1.419 -4.450 +6 -6.600 2.419 -3.669 +6 -5.641 2.153 -2.711 +6 -5.251 3.223 -1.710 +6 -5.874 2.914 -0.358 +6 -5.099 2.604 0.751 +8 -3.707 2.587 0.637 +6 -3.113 3.815 1.057 +6 -1.663 3.616 1.304 +8 -0.982 3.396 0.065 +6 0.392 3.425 0.075 +6 1.149 3.429 1.223 +6 2.531 3.420 1.128 +6 3.183 3.402 -0.083 +6 4.719 3.505 -0.185 +6 5.271 2.773 -1.385 +7 4.798 1.514 -1.765 +6 5.567 1.024 -2.797 +6 6.529 1.941 -3.048 +6 6.332 3.017 -2.179 +6 5.051 4.983 -0.326 +6 5.403 2.979 1.052 +6 5.823 3.578 2.182 +6 6.399 2.588 3.014 +6 6.340 1.381 2.379 +7 5.718 1.641 1.176 +6 6.932 0.060 2.730 +6 6.002 -1.098 2.577 +7 5.634 -1.575 1.333 +6 4.888 -2.724 1.451 +6 4.797 -2.985 2.793 +6 5.485 -1.954 3.470 +6 8.172 -0.224 1.834 +6 7.410 0.095 4.185 +6 2.392 3.417 -1.232 +6 1.019 3.419 -1.149 +6 -5.684 2.264 1.980 +6 -7.053 2.340 2.076 +6 -7.855 2.664 1.004 +6 -7.248 2.922 -0.208 +6 -4.864 1.784 3.155 +6 -5.173 0.346 3.510 +6 -4.814 -0.672 2.645 +6 -5.152 -2.002 2.856 +6 -4.916 -3.070 1.806 +6 -5.840 -2.284 4.031 +6 -6.185 -1.294 4.921 +6 -5.867 0.018 4.659 +6 -5.163 0.835 -2.624 +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 +6 -4.504 -1.643 -4.798 +6 -3.957 -1.198 -3.444 +6 -2.505 -0.695 -3.646 +6 -4.821 -0.080 -2.906 +6 -6.059 0.370 -3.279 +6 -6.357 1.524 -2.520 +6 -5.307 1.784 -1.677 +7 -4.384 0.780 -1.915 +6 -5.077 2.850 -0.633 +6 -5.904 4.105 -1.013 +6 -3.605 3.309 -0.590 +6 -2.843 3.412 -1.754 +6 -1.543 3.871 -1.732 +6 -0.966 4.266 -0.540 +6 -1.706 4.225 0.628 +6 -3.005 3.729 0.580 +8 0.339 4.710 -0.635 +6 1.050 5.052 0.557 +6 1.418 3.862 1.387 +8 2.266 2.931 0.686 +6 3.607 3.247 0.668 +6 4.190 3.608 -0.529 +6 5.538 3.941 -0.534 +6 6.299 3.915 0.638 +6 5.705 3.464 1.800 +6 4.371 3.090 1.853 +6 3.796 2.443 3.080 +6 3.578 0.951 2.861 +6 2.296 0.453 2.647 +6 2.105 -0.876 2.305 +6 3.193 -1.696 2.103 +6 4.476 -1.245 2.292 +6 5.663 -2.098 1.898 +6 6.302 -1.574 0.635 +6 5.679 -1.702 -0.607 +8 4.517 -2.486 -0.689 +6 4.815 -3.863 -0.970 +6 3.528 -4.614 -1.081 +8 2.894 -4.707 0.210 +6 1.538 -4.467 0.290 +6 0.801 -5.248 1.136 +6 -0.557 -5.041 1.281 +6 -1.226 -4.052 0.558 +6 -2.732 -3.797 0.731 +6 -3.395 -3.551 -0.620 +7 -3.356 -2.330 -1.256 +6 -3.933 -2.396 -2.510 +6 -4.361 -3.683 -2.652 +6 -4.020 -4.409 -1.481 +6 -3.441 -5.011 1.363 +6 -2.901 -2.613 1.657 +6 -2.009 -1.975 2.473 +6 -2.698 -0.996 3.224 +6 -4.019 -1.024 2.863 +7 -4.126 -2.029 1.909 +6 -5.195 -0.256 3.381 +6 -5.610 0.896 2.473 +7 -4.962 1.223 1.309 +6 -5.549 2.334 0.700 +6 -6.581 2.690 1.517 +6 -6.629 1.795 2.611 +6 -6.398 -1.199 3.570 +6 -4.810 0.355 4.753 +6 -0.451 -3.276 -0.259 +6 0.917 -3.462 -0.403 +6 6.124 -1.043 -1.745 +6 7.323 -0.340 -1.665 +6 8.016 -0.267 -0.470 +6 7.489 -0.854 0.671 +6 5.266 -1.011 -2.994 +6 4.059 -0.120 -2.762 +6 4.197 1.275 -2.649 +6 3.157 2.087 -2.230 +6 3.417 3.533 -1.841 +6 1.906 1.514 -2.063 +6 1.704 0.148 -2.238 +6 2.793 -0.640 -2.564 +6 4.641 0.066 2.731 +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 +6 9.406 -3.385 -0.291 +6 10.002 -2.196 -0.351 +6 9.238 -0.985 -0.257 +6 9.820 0.276 -0.302 +6 9.061 1.446 -0.241 +6 9.660 2.743 -0.313 +6 8.878 3.849 -0.349 +6 7.465 3.772 -0.315 +6 6.844 2.554 -0.198 +6 7.636 1.343 -0.146 +6 7.061 0.077 -0.036 +6 7.810 -1.093 -0.092 +6 7.211 -2.393 0.009 +6 8.009 -3.512 -0.103 +7 5.804 -2.409 0.212 +6 5.236 -3.413 0.740 +6 3.823 -3.414 1.033 +6 2.984 -4.396 1.519 +6 1.708 -3.835 1.715 +6 1.792 -2.498 1.355 +6 0.902 -1.337 1.568 +7 1.538 -0.311 2.115 +6 0.840 0.815 2.395 +6 1.499 1.892 3.041 +6 0.815 3.036 3.309 +6 -0.550 3.183 2.895 +6 -1.216 2.131 2.327 +6 -0.532 0.913 2.074 +7 -1.176 -0.131 1.508 +6 -0.498 -1.245 1.253 +6 -1.297 -2.310 0.643 +6 -1.017 -3.528 0.028 +6 -2.228 -4.077 -0.400 +6 -3.241 -3.200 -0.045 +7 -2.653 -2.138 0.578 +6 -4.671 -3.296 -0.196 +7 -5.446 -2.382 0.258 +6 -6.844 -2.554 0.198 +6 -7.465 -3.772 0.315 +6 -8.878 -3.848 0.348 +6 -9.660 -2.742 0.313 +6 -9.061 -1.446 0.241 +6 -7.636 -1.343 0.146 +6 -7.061 -0.078 0.036 +6 -7.810 1.093 0.092 +6 -7.211 2.393 -0.009 +7 -5.804 2.409 -0.212 +6 -5.236 3.413 -0.740 +6 -3.823 3.414 -1.033 +7 -3.073 2.262 -0.941 +6 -1.792 2.498 -1.355 +6 -0.901 1.337 -1.568 +6 0.498 1.245 -1.253 +6 1.297 2.310 -0.643 +7 2.653 2.138 -0.578 +6 3.241 3.200 0.046 +6 4.671 3.296 0.196 +7 5.446 2.382 -0.258 +6 2.228 4.077 0.400 +6 1.018 3.528 -0.028 +7 1.176 0.130 -1.508 +6 0.532 -0.913 -2.074 +6 1.216 -2.132 -2.327 +6 0.550 -3.184 -2.895 +6 -0.815 -3.036 -3.308 +6 -1.499 -1.892 -3.041 +6 -0.840 -0.815 -2.395 +7 -1.538 0.311 -2.115 +6 -1.708 3.835 -1.715 +6 -2.983 4.397 -1.519 +6 -8.009 3.512 0.103 +6 -9.406 3.386 0.291 +6 -10.002 2.196 0.350 +6 -9.238 0.985 0.257 +6 -9.820 -0.276 0.301 +7 3.073 -2.262 0.942 +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 +8 3.052 6.633 -1.719 +6 3.732 6.170 -0.511 +6 2.801 6.311 0.657 +8 3.417 5.771 1.832 +6 3.805 4.385 1.706 +6 4.755 4.188 0.586 +6 4.143 4.703 -0.744 +8 5.123 4.705 -1.808 +8 5.121 2.855 0.380 +6 6.425 2.491 0.689 +8 6.465 1.664 1.857 +6 5.727 0.429 1.704 +6 6.350 -0.376 0.584 +6 6.278 0.413 -0.694 +6 6.965 1.716 -0.520 +8 6.835 2.550 -1.712 +8 6.919 -0.311 -1.785 +8 5.635 -1.597 0.361 +6 6.312 -2.801 0.657 +8 5.772 -3.416 1.832 +6 4.386 -3.804 1.706 +6 4.189 -4.754 0.586 +6 4.704 -4.142 -0.744 +6 6.170 -3.731 -0.512 +8 6.634 -3.052 -1.719 +8 4.706 -5.122 -1.808 +8 2.856 -5.120 0.380 +6 2.492 -6.424 0.688 +8 1.664 -6.464 1.857 +6 0.429 -5.726 1.704 +6 -0.376 -6.349 0.584 +6 0.413 -6.276 -0.694 +6 1.716 -6.964 -0.521 +8 2.550 -6.833 -1.713 +8 -0.311 -6.917 -1.785 +8 -1.597 -5.633 0.361 +6 -2.801 -6.311 0.657 +8 -3.417 -5.771 1.833 +6 -3.805 -4.386 1.706 +6 -4.755 -4.188 0.586 +8 -5.121 -2.855 0.380 +6 -6.425 -2.492 0.688 +8 -6.465 -1.664 1.857 +6 -5.727 -0.429 1.704 +6 -6.350 0.376 0.584 +8 -5.635 1.597 0.361 +6 -6.312 2.801 0.657 +8 -5.772 3.416 1.832 +6 -4.387 3.804 1.706 +6 -4.189 4.754 0.586 +8 -2.856 5.120 0.380 +6 -2.492 6.424 0.689 +8 -1.664 6.464 1.857 +6 -0.429 5.725 1.704 +6 0.376 6.349 0.584 +8 1.597 5.633 0.361 +6 -0.413 6.276 -0.694 +8 0.311 6.918 -1.785 +6 -1.716 6.964 -0.521 +8 -2.550 6.834 -1.712 +6 -4.704 4.142 -0.744 +8 -4.706 5.122 -1.808 +6 -6.170 3.731 -0.512 +8 -6.634 3.052 -1.719 +6 -6.277 -0.413 -0.694 +8 -6.918 0.312 -1.785 +6 -6.965 -1.716 -0.521 +8 -6.835 -2.549 -1.713 +6 -4.143 -4.703 -0.744 +8 -5.122 -4.705 -1.808 +6 -3.732 -6.169 -0.512 +8 -3.052 -6.633 -1.719 +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 +8 -3.355 -5.351 -2.719 +6 -4.245 -5.239 -1.620 +6 -3.550 -5.775 -0.350 +8 -4.360 -5.627 0.760 +6 -4.738 -4.288 1.054 +6 -5.509 -3.722 -0.092 +6 -4.713 -3.831 -1.393 +8 -5.481 -3.401 -2.518 +8 -5.715 -2.297 0.050 +6 -6.980 -1.835 0.484 +8 -6.852 -1.286 1.780 +6 -5.888 -0.243 1.844 +6 -6.342 0.904 0.954 +6 -6.572 0.436 -0.477 +6 -7.463 -0.784 -0.495 +8 -7.538 -1.353 -1.796 +8 -7.131 1.449 -1.267 +8 -5.343 1.934 0.901 +6 -5.628 3.093 1.665 +8 -4.641 3.323 2.633 +6 -3.344 3.625 2.128 +6 -3.403 4.827 1.201 +6 -4.423 4.640 0.145 +6 -5.762 4.285 0.705 +8 -6.673 3.977 -0.302 +8 -4.507 5.894 -0.588 +8 -2.094 5.030 0.636 +6 -1.608 6.351 0.644 +8 -0.642 6.507 1.707 +6 0.559 5.761 1.536 +6 1.228 6.181 0.245 +6 0.287 6.006 -0.940 +6 -1.027 6.717 -0.715 +8 -1.925 6.405 -1.737 +8 0.885 6.502 -2.116 +8 2.373 5.381 -0.066 +6 3.652 5.949 -0.026 +8 4.361 5.527 1.106 +6 4.531 4.089 1.192 +6 5.347 3.670 -0.023 +8 5.538 2.232 -0.055 +6 6.832 1.722 0.196 +8 6.927 1.104 1.423 +6 6.030 0.012 1.621 +6 6.494 -1.116 0.618 +8 5.681 -2.276 0.587 +6 5.660 -3.083 1.713 +8 4.440 -2.938 2.446 +6 3.256 -3.236 1.625 +6 3.285 -4.725 1.281 +8 2.190 -4.970 0.425 +6 1.611 -6.270 0.549 +8 0.652 -6.316 1.578 +6 -0.490 -5.474 1.360 +6 -1.183 -5.921 0.065 +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 +6 1.596 4.982 -0.915 +8 0.909 5.562 -1.997 +6 3.033 5.436 -0.878 +8 3.768 5.081 -2.045 +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 6.869 1.366 -1.397 +6 6.312 2.079 -0.276 +6 6.148 1.119 0.925 +8 5.604 1.825 2.005 +6 4.326 2.398 1.700 +6 4.463 3.404 0.608 +6 5.067 2.722 -0.654 +8 5.266 3.645 -1.641 +8 3.132 3.837 0.229 +6 2.933 5.240 0.256 +8 2.237 5.628 1.386 +6 0.916 5.004 1.507 +6 0.043 5.415 0.333 +6 0.762 5.009 -0.929 +6 2.112 5.554 -1.045 +8 2.800 5.095 -2.181 +8 -0.068 5.483 -2.041 +8 -1.190 4.728 0.422 +6 -2.306 5.414 0.848 +8 -2.816 4.798 2.051 +6 -3.271 3.423 1.864 +6 -4.352 3.409 0.790 +6 -3.900 4.020 -0.460 +6 -3.395 5.406 -0.254 +8 -2.824 5.999 -1.427 +8 -4.956 4.060 -1.424 +8 -4.687 2.030 0.527 +6 -5.980 1.579 0.764 +8 -6.006 0.735 1.925 +6 -5.221 -0.416 1.765 +6 -5.583 -1.172 0.548 +6 -5.652 -0.387 -0.649 +6 -6.492 0.915 -0.406 +8 -6.439 1.752 -1.493 +8 -6.193 -1.095 -1.783 +8 -4.606 -2.218 0.336 +6 -4.998 -3.567 0.318 +8 -4.553 -4.245 1.481 +6 -3.132 -4.268 1.590 +6 -2.524 -4.925 0.402 +8 -1.117 -4.784 0.459 +6 -0.277 -5.892 0.868 +8 0.471 -5.632 1.916 +6 1.346 -4.554 1.774 +6 2.342 -4.841 0.598 +8 3.207 -3.748 0.412 +6 4.586 -3.951 0.658 +8 4.991 -3.275 1.783 +6 4.797 -1.869 1.765 +6 5.591 -1.240 0.599 +8 5.249 0.115 0.490 +6 5.233 -1.893 -0.691 +8 6.068 -1.429 -1.709 +6 5.338 -3.433 -0.558 +8 4.827 -4.029 -1.776 +6 1.582 -5.075 -0.587 +8 2.463 -5.453 -1.712 +6 0.593 -6.258 -0.409 +8 -0.181 -6.450 -1.567 +6 -2.975 -4.308 -0.865 +8 -2.544 -5.065 -2.024 +6 -4.508 -4.246 -0.931 +8 -4.949 -3.531 -2.077 +[c-]12c3c4c5c1[C@H]1c6c7[C@@H]2c2c8[C@@H]3c3c9[C@@H]4c4c%10[C@@H]5c5c1c1c6c6c%11c7c2c2c7c8c3c3c8c9c4c4c9c%10c5c5c1c1c6c6c%11c2c2c7c3c3c8c4c4c9c5c1c1c6c2c3c41 +6 -3.490 -0.735 0.561 +6 -3.174 -1.158 -0.765 +6 -3.035 -0.016 -1.592 +6 -3.172 1.147 -0.794 +6 -3.488 0.757 0.543 +6 -3.059 1.597 1.746 +6 -2.191 0.719 2.664 +6 -2.193 -0.647 2.681 +6 -3.063 -1.547 1.785 +6 -2.013 -2.586 1.340 +6 -1.844 -3.029 0.057 +6 -2.664 -2.525 -1.147 +6 -1.538 -2.314 -2.183 +6 -1.435 -1.220 -3.001 +6 -2.411 -0.034 -2.969 +6 -1.432 1.149 -3.030 +6 -1.532 2.263 -2.240 +6 -2.658 2.502 -1.209 +6 -1.837 3.034 -0.018 +6 -2.007 2.623 1.276 +6 -0.877 2.595 2.166 +6 -0.990 1.434 3.019 +6 0.157 0.762 3.440 +6 0.155 -0.677 3.457 +6 -0.993 -1.357 3.053 +6 -0.883 -2.539 2.230 +6 0.375 -2.997 1.834 +6 0.554 -3.458 0.486 +6 -0.533 -3.434 -0.386 +6 -0.354 -3.001 -1.755 +6 0.912 -2.609 -2.206 +6 1.023 -1.459 -3.057 +6 -0.130 -0.768 -3.413 +6 -0.128 0.684 -3.431 +6 1.026 1.381 -3.092 +6 0.919 2.552 -2.270 +6 -0.346 2.958 -1.828 +6 -0.525 3.425 -0.470 +6 0.562 3.467 0.401 +6 0.383 3.040 1.759 +6 1.574 2.324 2.178 +6 1.469 1.214 3.000 +6 2.278 0.031 2.746 +6 1.467 -1.143 3.029 +6 1.568 -2.273 2.234 +6 2.492 -2.291 1.109 +6 1.865 -3.021 0.030 +6 2.038 -2.610 -1.288 +6 2.849 -1.442 -1.576 +6 2.225 -0.733 -2.673 +6 2.227 0.661 -2.690 +6 2.853 1.396 -1.611 +6 2.044 2.573 -1.352 +6 1.872 3.017 -0.044 +6 2.498 2.312 1.052 +6 3.273 1.181 0.804 +6 3.160 0.017 1.666 +6 3.270 -1.169 0.833 +6 3.455 -0.736 -0.538 +6 3.456 0.714 -0.555 +[C@H]12c3c4c5c6c3c3c7c2c2c8c1c1c4c4c9c1c1c8c8c%10c2c2c7c7c3c3c6c6c%11c5[c-]4c4c%11c5c%11c6c3c3c7c6c2c%10c2c7c8c1c1c9c4c4c1c7c1c2c6c3c%11c1c54 +6 -3.780 0.897 0.011 +6 -3.568 -0.617 0.006 +6 -3.062 -1.301 1.153 +6 -2.369 -2.514 0.717 +6 -2.372 -2.510 -0.721 +6 -3.067 -1.294 -1.147 +6 -2.646 -0.645 -2.314 +6 -2.567 0.815 -2.270 +6 -3.003 1.542 -1.176 +6 -2.203 2.641 -0.713 +6 -2.200 2.637 0.739 +6 -2.997 1.534 1.199 +6 -2.556 0.801 2.286 +6 -2.635 -0.659 2.322 +6 -1.467 -1.135 3.009 +6 -0.689 0.011 3.457 +6 -1.365 1.207 3.006 +6 -0.632 2.319 2.593 +6 -1.055 3.056 1.432 +6 0.137 3.475 0.704 +6 0.133 3.480 -0.683 +6 -1.061 3.064 -1.409 +6 -0.644 2.335 -2.576 +6 -1.379 1.225 -2.992 +6 -0.705 0.032 -3.454 +6 -1.481 -1.117 -3.009 +6 -0.805 -2.280 -2.609 +6 -1.267 -2.982 -1.433 +6 -0.109 -3.474 -0.705 +6 -0.106 -3.478 0.684 +6 -1.261 -2.991 1.421 +6 -0.793 -2.296 2.599 +6 0.651 -2.331 2.593 +6 1.083 -3.068 1.410 +6 2.220 -2.675 0.716 +6 2.217 -2.671 -0.742 +6 1.076 -3.059 -1.434 +6 0.639 -2.315 -2.610 +6 1.382 -1.220 -3.045 +6 0.692 -0.017 -3.471 +6 1.459 1.134 -3.019 +6 0.807 2.285 -2.587 +6 1.291 2.994 -1.414 +6 2.409 2.526 -0.724 +6 2.412 2.521 0.729 +6 1.298 2.985 1.426 +6 0.819 2.269 2.597 +6 1.473 1.116 3.020 +6 0.708 -0.038 3.468 +6 1.396 -1.238 3.031 +6 2.578 -0.819 2.296 +6 2.633 0.631 2.296 +6 3.094 1.320 1.176 +6 3.521 0.580 -0.006 +6 3.089 1.327 -1.182 +6 2.622 0.645 -2.304 +6 2.568 -0.805 -2.313 +6 2.986 -1.520 -1.186 +6 3.460 -0.813 -0.010 +6 2.991 -1.527 1.163 +[C@H]12c3c4[c-]5c6c1c1c7c2c2c8c3c3c4c4c9c5c5c6c6c1c1c%10c7c7c2c2c8c8c3c3c4c4c9c9c5c5c6c1c1c6c%10c7c7c2c2c8c3c3c4c4c9c5c1c1c6c7c2c3c41 +6 -3.809 0.748 0.008 +6 -3.535 -0.754 0.006 +6 -3.005 -1.414 1.153 +6 -2.608 -0.755 2.309 +6 -2.581 0.703 2.278 +6 -3.054 1.416 1.192 +6 -2.299 2.549 0.729 +6 -2.302 2.551 -0.714 +6 -3.058 1.419 -1.177 +6 -2.590 0.708 -2.267 +6 -2.617 -0.750 -2.301 +6 -3.009 -1.412 -1.144 +6 -2.267 -2.599 -0.708 +6 -2.264 -2.601 0.711 +6 -1.143 -3.027 1.422 +6 -0.704 -2.311 2.599 +6 -1.417 -1.186 3.003 +6 -0.693 -0.013 3.447 +6 -1.413 1.154 2.999 +6 -0.724 2.292 2.585 +6 -1.170 3.008 1.428 +6 -0.005 3.472 0.699 +6 -0.008 3.474 -0.691 +6 -1.176 3.012 -1.416 +6 -0.735 2.297 -2.577 +6 -1.425 1.161 -2.990 +6 -0.707 -0.005 -3.445 +6 -1.429 -1.179 -3.000 +6 -0.714 -2.305 -2.602 +6 -1.149 -3.024 -1.424 +6 0.029 -3.469 -0.695 +6 0.031 -3.470 0.687 +6 1.199 -3.016 1.415 +6 0.744 -2.287 2.595 +6 1.441 -1.172 3.025 +6 0.710 -0.000 3.460 +6 1.421 1.178 3.012 +6 0.730 2.295 2.590 +6 1.180 3.032 1.415 +6 2.308 2.613 0.718 +6 2.305 2.614 -0.722 +6 1.174 3.035 -1.413 +6 0.720 2.301 -2.588 +6 1.409 1.185 -3.015 +6 0.696 0.008 -3.463 +6 1.429 -1.165 -3.033 +6 0.733 -2.281 -2.603 +6 1.193 -3.012 -1.426 +6 2.316 -2.584 -0.732 +6 2.319 -2.586 0.718 +6 3.044 -1.406 1.163 +6 2.606 -0.716 2.291 +6 2.605 0.738 2.288 +6 3.034 1.434 1.173 +6 3.490 0.713 -0.006 +6 3.029 1.437 -1.181 +6 2.596 0.743 -2.296 +6 2.597 -0.710 -2.302 +6 3.040 -1.403 -1.178 +6 3.483 -0.678 -0.007 +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 +7 4.414 -3.720 0.182 +6 4.310 -2.712 0.919 +6 4.298 -1.325 0.449 +6 4.299 -0.273 1.345 +6 4.296 1.053 0.926 +6 4.308 2.153 1.893 +7 4.410 2.019 3.134 +6 4.422 3.240 3.936 +6 3.216 3.217 4.893 +7 1.975 3.242 4.091 +6 1.198 2.250 4.201 +6 -0.114 2.194 3.538 +6 -1.003 1.202 3.889 +6 -2.312 1.186 3.375 +6 -3.277 0.185 3.821 +7 -3.043 -0.650 4.721 +6 -4.132 -1.560 5.115 +6 -3.640 -3.002 4.900 +7 -3.412 -3.178 3.469 +6 -2.203 -3.278 3.095 +6 -1.807 -3.461 1.692 +6 -0.514 -3.903 1.422 +6 -0.109 -4.161 0.131 +6 1.203 -4.762 -0.152 +7 1.980 -5.162 0.762 +6 3.222 -5.843 0.339 +6 4.427 -5.025 0.838 +6 -0.999 -3.970 -0.904 +6 -2.309 -3.519 -0.661 +6 -3.273 -3.405 -1.751 +7 -3.038 -3.766 -2.923 +6 -4.127 -3.654 -3.909 +6 -3.636 -2.747 -5.050 +7 -3.410 -1.419 -4.487 +6 -2.201 -1.043 -4.387 +6 -1.806 0.264 -3.844 +6 -0.514 0.720 -4.091 +6 -0.111 1.967 -3.669 +6 1.201 2.514 -4.047 +7 1.979 1.923 -4.851 +6 3.220 2.631 -5.229 +6 4.426 1.791 -4.770 +7 4.413 1.707 -3.312 +6 4.310 0.564 -2.807 +6 4.298 0.277 -1.371 +6 4.300 -1.024 -0.908 +6 4.299 1.303 -0.432 +6 -1.001 2.766 -2.986 +6 -2.311 2.329 -2.717 +6 -2.683 1.091 -3.144 +6 -3.276 3.216 -2.073 +7 -3.043 4.412 -1.800 +6 -4.133 5.208 -1.210 +6 -3.642 5.744 0.146 +7 -3.415 4.593 1.014 +6 -2.206 4.319 1.290 +6 -1.810 3.196 2.150 +6 -0.518 3.183 2.668 +6 -2.686 2.175 2.516 +6 -2.682 -3.269 0.625 +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 +7 -0.248 -3.653 4.114 +6 -0.965 -2.672 3.705 +6 -0.444 -1.304 3.487 +6 0.912 -1.031 3.500 +6 1.351 0.269 3.488 +6 2.796 0.502 3.705 +7 3.288 1.613 4.114 +6 4.712 1.649 4.392 +6 5.399 2.601 3.374 +7 5.097 2.035 2.060 +6 4.360 2.688 1.299 +6 3.919 2.156 -0.048 +6 4.222 0.816 -0.324 +6 3.874 0.297 -1.589 +6 4.347 -1.061 -1.911 +7 4.273 -1.535 -3.091 +6 4.924 -2.823 -3.305 +6 3.927 -3.824 -3.966 +7 2.866 -4.058 -2.996 +6 1.764 -3.509 -3.126 +6 0.664 -3.660 -2.189 +6 0.931 -4.257 -0.938 +6 -0.092 -4.472 -0.048 +6 0.147 -5.119 1.299 +7 -0.787 -5.431 2.060 +6 -0.448 -5.976 3.374 +6 -0.929 -4.904 4.392 +6 -1.404 -4.065 -0.324 +6 -1.679 -3.504 -1.589 +6 -3.092 -3.234 -1.911 +7 -3.465 -2.933 -3.092 +6 -4.906 -2.853 -3.306 +6 -5.274 -1.489 -3.968 +7 -4.946 -0.453 -2.997 +6 -3.920 0.227 -3.128 +6 -3.501 1.254 -2.190 +6 -4.152 1.322 -0.939 +6 -3.827 2.316 -0.049 +6 -4.508 2.432 1.297 +7 -4.311 3.398 2.059 +6 -4.953 3.376 3.372 +6 -3.784 3.257 4.391 +7 -3.041 2.042 4.113 +6 -1.833 2.172 3.705 +6 -0.909 1.037 3.487 +6 -1.351 -0.274 3.500 +6 0.437 1.307 3.500 +6 -2.818 3.248 -0.325 +6 -2.194 3.206 -1.590 +6 -2.563 2.194 -2.456 +6 -1.254 4.294 -1.912 +7 -0.807 4.467 -3.092 +6 -0.017 5.675 -3.306 +6 1.349 5.311 -3.968 +7 2.082 4.509 -2.997 +6 2.158 3.281 -3.127 +6 2.838 2.404 -2.189 +6 3.221 2.934 -0.938 +6 3.182 1.122 -2.455 +6 -0.618 -3.317 -2.455 +c1ccc2c(c1)[C@@H]1c3c4[C@H]2c2c1cc(cc2)Oc1ccc2c(n1)nc(cc2)Oc1ccc2c(c1)Cc1cc(Oc5nc6nc(Oc(c3)cc4)ccc6cc5)ccc1C2 +6 2.901 -7.546 -0.227 +6 2.797 -7.447 -1.584 +6 2.400 -6.252 -2.199 +6 2.120 -5.170 -1.393 +6 2.264 -5.257 -0.022 +6 2.660 -6.448 0.574 +6 1.920 -3.946 0.713 +6 0.472 -3.690 0.297 +6 0.295 -3.611 -1.084 +6 1.608 -3.805 -1.870 +6 2.615 -2.804 -1.344 +6 2.790 -2.873 0.053 +6 3.755 -2.093 0.677 +6 4.518 -1.267 -0.097 +6 4.357 -1.167 -1.465 +6 3.376 -1.937 -2.094 +8 5.634 -0.645 0.502 +6 5.596 0.685 0.761 +6 6.818 1.231 1.211 +6 6.836 2.529 1.575 +6 5.654 3.295 1.478 +6 4.507 2.669 0.953 +7 4.476 1.350 0.616 +7 3.338 3.347 0.740 +6 3.320 4.605 1.088 +6 4.386 5.297 1.712 +6 5.546 4.647 1.863 +8 2.234 5.394 0.859 +6 1.245 5.057 -0.071 +6 1.537 4.541 -1.314 +6 0.523 4.380 -2.239 +6 -0.759 4.749 -1.916 +6 -1.042 5.286 -0.653 +6 -0.045 5.432 0.281 +6 -2.504 5.660 -0.452 +6 -3.301 4.384 -0.784 +6 -4.260 3.815 0.046 +6 -4.924 2.691 -0.449 +8 -5.997 2.230 0.328 +6 -6.086 0.894 0.604 +7 -4.991 0.177 0.653 +6 -5.135 -1.134 1.013 +7 -3.984 -1.853 1.040 +6 -4.093 -3.111 1.388 +8 -2.970 -3.879 1.454 +6 -1.886 -3.646 0.579 +6 -0.625 -3.697 1.144 +6 -2.076 -3.534 -0.770 +6 -0.965 -3.511 -1.623 +6 -5.284 -3.755 1.764 +6 -6.421 -3.045 1.728 +6 -6.388 -1.699 1.340 +6 -7.526 -0.867 1.220 +6 -7.379 0.423 0.836 +6 -4.633 2.140 -1.666 +6 -3.663 2.727 -2.482 +6 -3.007 3.853 -2.039 +6 -1.994 4.671 -2.801 +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 +8 3.097 5.134 1.468 +6 2.618 4.016 1.334 +8 1.298 3.763 1.351 +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 +6 0.976 -0.080 -1.603 +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 +6 2.751 -3.127 0.267 +6 1.444 -2.773 -0.421 +6 1.481 -1.932 -1.527 +6 0.319 -1.491 -2.148 +6 -0.917 -1.920 -1.671 +6 -1.004 -2.828 -0.614 +6 0.187 -3.224 -0.001 +6 -2.374 -3.329 -0.191 +6 -2.329 -4.634 0.617 +6 -3.181 -2.271 0.555 +6 -4.583 -2.341 0.584 +6 -5.339 -1.391 1.259 +6 -4.693 -0.349 1.926 +6 -3.306 -0.233 1.907 +6 -2.585 -1.212 1.226 +6 -2.627 0.898 2.663 +6 -1.368 1.379 1.964 +6 -0.080 1.177 2.471 +6 1.074 1.643 1.838 +6 2.457 1.501 2.444 +6 3.259 0.337 1.878 +6 2.671 -0.810 1.363 +6 3.405 -1.894 0.876 +6 4.796 -1.804 0.956 +8 5.500 -2.919 0.541 +6 6.821 -2.766 0.020 +6 6.855 -2.019 -1.304 +8 7.080 -0.636 -1.072 +6 7.153 0.104 -2.262 +6 7.415 1.548 -1.923 +8 6.228 2.109 -1.396 +6 6.404 3.418 -0.880 +6 5.090 3.922 -0.336 +8 4.175 4.337 -1.349 +6 3.388 3.288 -1.910 +6 1.994 3.240 -1.329 +8 2.079 2.707 0.004 +6 0.917 2.309 0.624 +6 -0.348 2.557 0.095 +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 +6 -5.409 -1.177 -2.954 +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 +6 4.964 -2.564 0.133 +7 3.642 -2.526 -0.040 +6 2.852 -3.763 -0.023 +6 1.355 -3.517 -0.025 +6 0.666 -3.415 -1.238 +6 1.346 -3.330 -2.491 +6 0.673 -3.277 -3.670 +6 -0.741 -3.286 -3.674 +6 -1.436 -3.353 -2.516 +6 -0.778 -3.424 -1.247 +6 -1.485 -3.519 -0.037 +6 -0.792 -3.492 1.183 +6 0.650 -3.489 1.192 +6 1.320 -3.464 2.456 +6 0.625 -3.445 3.627 +6 -0.784 -3.459 3.617 +6 -1.460 -3.489 2.448 +6 -2.986 -3.733 -0.053 +7 -3.736 -2.475 0.013 +6 -5.060 -2.461 -0.178 +8 -5.679 -3.493 -0.431 +6 -5.757 -1.142 -0.047 +6 -7.102 -1.104 0.305 +6 -7.766 0.095 0.516 +6 -7.041 1.273 0.336 +6 -5.704 1.266 -0.014 +6 -5.065 0.053 -0.208 +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 +6 -0.666 3.415 1.238 +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 +6 5.060 2.461 0.178 +8 5.679 3.493 0.431 +6 5.757 1.142 0.047 +6 5.065 -0.053 0.208 +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 +6 1.460 3.489 -2.448 +6 0.784 3.458 -3.617 +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 +53 -8.169 0.544 1.288 +6 -6.715 0.765 -0.149 +6 -5.808 0.759 -0.900 +6 -4.698 0.640 -1.815 +6 -4.282 -0.630 -2.254 +8 -4.975 -1.742 -1.817 +6 -4.700 -2.161 -0.474 +6 -3.234 -2.437 -0.235 +8 -2.815 -3.456 -1.161 +6 -1.588 -3.228 -1.774 +6 -1.545 -2.629 -3.022 +6 -2.835 -2.161 -3.675 +6 -3.248 -0.785 -3.167 +6 -2.599 0.372 -3.610 +6 -2.971 1.654 -3.211 +6 -4.026 1.780 -2.299 +8 -4.460 3.034 -1.943 +6 -4.116 3.456 -0.606 +6 -2.639 3.347 -0.312 +8 -1.913 4.164 -1.247 +6 -0.787 3.592 -1.808 +6 -0.879 2.993 -3.059 +6 -2.239 2.889 -3.729 +6 0.296 2.506 -3.643 +6 1.547 2.627 -3.022 +6 2.837 2.159 -3.675 +6 3.250 0.783 -3.167 +6 2.601 -0.374 -3.610 +6 2.973 -1.656 -3.210 +6 2.241 -2.891 -3.728 +6 0.880 -2.995 -3.058 +6 -0.294 -2.509 -3.642 +6 0.788 -3.593 -1.807 +6 -0.442 -3.705 -1.128 +6 -0.541 -4.262 0.190 +6 -0.714 -4.642 1.303 +53 -1.197 -5.152 3.216 +8 1.914 -4.165 -1.245 +6 2.639 -3.347 -0.310 +6 4.116 -3.456 -0.604 +8 4.461 -3.035 -1.942 +6 4.027 -1.781 -2.298 +6 4.699 -0.641 -1.814 +6 4.283 0.628 -2.254 +8 4.975 1.741 -1.817 +6 4.700 2.161 -0.474 +6 3.234 2.437 -0.235 +8 2.815 3.455 -1.161 +6 1.589 3.227 -1.775 +6 0.442 3.704 -1.130 +6 0.541 4.263 0.189 +6 0.713 4.644 1.302 +53 1.195 5.155 3.215 +6 5.809 -0.760 -0.899 +6 6.715 -0.766 -0.148 +53 8.168 -0.544 1.289 +c1cc2COc3ccc4c(c3)[C@@H]3c5c([C@H]4c4c3cccc4)ccc(c5)OCc3cccc(COc4cc5Cc6cc(OCc(c1)c2)ccc6Cc5cc4)c3 +6 -0.020 7.354 -0.158 +6 1.244 6.823 0.078 +6 1.416 5.520 0.538 +6 2.819 4.969 0.815 +8 3.173 4.048 -0.238 +6 3.945 2.974 0.121 +6 4.767 2.948 1.243 +6 5.429 1.758 1.594 +6 5.299 0.615 0.797 +6 4.518 0.702 -0.388 +6 3.841 1.846 -0.728 +6 4.456 -0.626 -1.134 +6 3.886 -1.611 -0.090 +6 4.635 -1.675 1.090 +6 5.868 -0.768 1.062 +6 6.673 -1.141 -0.163 +6 5.899 -1.054 -1.365 +6 6.476 -1.370 -2.584 +6 7.839 -1.742 -2.607 +6 8.571 -1.814 -1.451 +6 8.011 -1.494 -0.228 +6 4.197 -2.476 2.128 +6 2.992 -3.202 1.996 +6 2.270 -3.135 0.826 +6 2.689 -2.333 -0.258 +8 1.106 -3.874 0.813 +6 0.435 -4.020 -0.444 +6 -0.783 -4.864 -0.178 +6 -0.641 -6.162 0.271 +6 -1.742 -7.005 0.499 +6 -3.006 -6.474 0.262 +6 -3.179 -5.171 -0.197 +6 -4.582 -4.620 -0.475 +8 -4.935 -3.698 0.578 +6 -5.707 -2.625 0.219 +6 -5.604 -1.497 1.069 +6 -6.280 -0.352 0.728 +6 -6.218 0.976 1.474 +6 -5.648 1.961 0.431 +6 -4.451 2.683 0.599 +6 -4.032 3.484 -0.486 +8 -2.868 4.223 -0.473 +6 -2.197 4.370 0.785 +6 -0.980 5.213 0.519 +6 -1.122 6.511 0.069 +6 0.309 4.710 0.751 +6 -4.754 3.552 -1.656 +6 -5.959 2.825 -1.788 +6 -6.398 2.024 -0.749 +6 -7.631 1.117 -0.722 +6 -7.062 -0.266 -0.456 +6 -7.191 -1.408 -1.253 +6 -6.529 -2.598 -0.902 +6 -2.072 -4.361 -0.410 +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 +6 4.788 -2.994 0.546 +6 3.974 -3.461 -0.657 +8 4.431 -2.793 -1.822 +6 4.219 -1.367 -1.792 +6 4.974 -0.759 -0.600 +6 4.690 -1.493 0.703 +8 5.615 -0.987 1.671 +8 4.497 0.586 -0.394 +6 5.323 1.690 -0.740 +8 4.800 2.364 -1.867 +6 3.427 2.754 -1.742 +6 3.186 3.585 -0.480 +6 3.892 3.064 0.763 +6 5.313 2.622 0.474 +8 5.918 2.012 1.607 +8 3.832 4.135 1.714 +8 1.788 3.637 -0.181 +6 1.086 4.830 -0.452 +8 0.363 4.764 -1.652 +6 -0.681 3.758 -1.675 +6 -1.679 4.099 -0.578 +6 -0.999 4.117 0.771 +6 0.167 5.104 0.744 +8 0.899 5.093 1.965 +8 -1.904 4.522 1.795 +8 -2.716 3.097 -0.512 +6 -4.027 3.440 -0.902 +8 -4.419 2.744 -2.066 +6 -4.311 1.309 -1.950 +6 -5.014 0.766 -0.707 +8 -4.450 -0.511 -0.418 +6 -5.283 -1.659 -0.421 +8 -4.983 -2.479 -1.544 +6 -3.612 -2.865 -1.640 +6 -3.154 -3.562 -0.358 +8 -1.725 -3.674 -0.319 +6 -1.129 -4.893 -0.711 +8 -0.373 -4.740 -1.886 +6 0.716 -3.798 -1.769 +6 1.649 -4.234 -0.661 +8 2.617 -3.193 -0.411 +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 +6 -6.681 -1.767 -3.332 +6 -6.158 -2.946 -2.613 +8 -4.842 -2.670 -2.195 +6 -4.241 -3.802 -1.621 +6 -2.782 -3.562 -1.443 +8 -2.573 -2.838 -0.240 +6 -1.317 -2.812 0.275 +6 -0.193 -3.073 -0.485 +6 1.045 -3.003 0.111 +6 1.175 -2.670 1.463 +6 0.020 -2.421 2.183 +6 -1.236 -2.493 1.635 +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 +8 -4.985 2.646 1.227 +6 -6.383 2.776 1.228 +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 +6 6.361 -1.011 -2.892 +8 6.257 0.326 -2.409 +6 6.328 1.273 -3.457 +6 6.075 2.649 -2.925 +8 4.758 2.698 -2.441 +6 4.363 3.996 -2.042 +6 2.916 3.941 -1.705 +8 2.768 3.287 -0.440 +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 +8 2.933 -1.001 -0.920 +6 4.214 -1.348 -0.386 +6 5.210 -0.277 -0.414 +6 6.409 -0.631 0.151 +6 6.683 -1.815 0.787 +6 5.645 -2.783 0.833 +6 4.418 -2.519 0.293 +6 3.355 -3.667 0.426 +6 1.957 -3.176 0.930 +6 1.769 -2.015 1.643 +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 +6 -1.648 -4.481 0.702 +6 -2.952 -3.791 0.903 +6 -3.518 -2.994 -0.026 +6 -4.635 -2.183 0.231 +6 -5.220 -1.241 -0.772 +6 -5.145 0.252 -0.399 +6 -4.092 1.050 -0.822 +8 -3.135 0.491 -1.656 +6 -1.907 0.098 -1.009 +6 -0.944 -0.378 -2.035 +6 -1.226 -0.336 -3.385 +6 0.285 -0.869 -1.626 +6 -4.019 2.418 -0.524 +6 -5.049 2.955 0.223 +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 +6 1.832 4.827 -0.156 +6 2.882 3.854 0.394 +6 3.358 2.905 -0.501 +6 4.286 1.960 -0.081 +6 4.866 1.037 -1.013 +6 4.740 1.966 1.233 +6 4.265 2.916 2.127 +6 3.336 3.860 1.707 +6 -5.201 -2.298 1.529 +6 -4.669 -3.157 2.499 +6 -3.544 -3.894 2.147 +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 +A1AA[A@@H]2AA[A@@H]3[A@@H]4AA[A@@H]5AAAA[A@H]5[A@H]4AA[A@H]3[A@H]2A1 + -4.909 1.704 0.237 + -5.602 0.484 -0.347 + -4.965 -0.840 0.089 + -3.459 -0.788 -0.071 + -2.722 -2.033 0.391 + -1.349 -2.083 -0.288 + -0.780 -0.715 -0.608 + 0.775 -0.747 -0.577 + 1.278 -2.064 -0.018 + 2.758 -2.058 0.366 + 3.462 -0.795 -0.085 + 4.973 -0.838 0.090 + 5.614 0.482 -0.346 + 4.916 1.704 0.231 + 3.424 1.697 -0.102 + 2.786 0.438 0.476 + 1.277 0.412 0.258 + 0.759 1.750 -0.252 + -0.771 1.761 -0.165 + -1.271 0.391 0.297 + -2.784 0.440 0.505 + -3.412 1.699 -0.083 +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 + 5.502 0.333 0.526 + 4.863 1.616 0.014 + 3.371 1.639 0.334 + 2.674 0.469 -0.391 + 3.298 -0.826 0.113 + 4.802 -0.921 0.003 + 2.574 -2.029 -0.485 + 1.135 -2.027 0.055 + 0.416 -0.753 -0.389 + 1.198 0.486 0.015 + 0.496 1.755 -0.457 + -0.920 1.813 0.128 + -1.706 0.560 -0.258 + -0.984 -0.695 0.249 + -1.764 -1.968 -0.064 + -3.223 -1.892 0.410 + -3.870 -0.667 -0.197 + -5.292 -0.350 0.299 + -5.448 1.140 -0.118 + -4.016 1.738 -0.098 + -3.105 0.582 0.309 +A1AA[A@H]2[A@H](A1)AA[A@@H]1[A@@H]2AA=A2[A@H]1AA[A@H]1AAAA[A@@H]21 + 5.645 -0.390 -0.794 + 5.115 -1.554 0.033 + 3.600 -1.656 -0.115 + 2.939 -0.380 0.436 + 3.480 0.820 -0.332 + 4.983 0.935 -0.414 + 2.809 2.093 0.179 + 1.325 2.024 -0.215 + 0.652 0.802 0.394 + 1.435 -0.480 0.166 + 0.807 -1.626 0.955 + -0.683 -1.631 0.780 + -1.380 -0.638 0.291 + -0.760 0.634 -0.188 + -1.604 1.865 0.021 + -3.097 1.660 0.069 + -3.552 0.423 0.806 + -5.072 0.275 0.757 + -5.544 -0.006 -0.665 + -4.866 -1.247 -1.241 + -3.347 -1.092 -1.175 + -2.884 -0.829 0.253 +A1AA[A@@H]2[A@@H](A1)AA[A@@H]1[A@H]2AA=A2[A@H]1AA[A@H]1AAAA[A@H]21 + -5.398 -0.429 1.255 + -5.113 -1.652 0.383 + -3.630 -1.819 0.016 + -2.806 -0.490 0.112 + -3.761 0.649 -0.363 + -4.959 0.921 0.594 + -3.018 1.920 -0.851 + -1.604 2.032 -0.312 + -0.688 0.829 -0.721 + -1.534 -0.493 -0.779 + -0.657 -1.725 -0.700 + 0.777 -1.612 -0.423 + 1.401 -0.501 0.017 + 0.564 0.771 0.239 + 1.386 2.083 0.074 + 2.809 2.010 0.601 + 3.584 0.843 -0.046 + 5.035 0.868 0.469 + 5.838 -0.343 -0.048 + 5.182 -1.682 0.293 + 3.707 -1.696 -0.163 + 2.885 -0.484 0.352 +a1aa2A[A@H]3a4[aH]a5aaaaa5a4A[A@H]4[A@@H]5[AH2+]AA[A@]34a2a(a1)A5 + 2.429 -2.657 1.644 + 1.722 -2.948 0.480 + 1.365 -1.867 -0.334 + 0.635 -1.800 -1.468 + 0.223 -0.426 -1.699 + -1.117 -0.217 -1.044 + -2.313 -0.750 -1.456 + -3.314 -0.342 -0.623 + -4.684 -0.600 -0.611 + -5.425 -0.010 0.400 + -4.846 0.800 1.363 + -3.500 1.071 1.376 + -2.728 0.488 0.366 + -1.315 0.538 0.056 + -0.217 1.272 0.782 + 0.884 1.622 -0.228 + 2.111 2.119 0.551 + 3.179 2.471 -0.409 + 3.632 1.267 -1.141 + 2.457 0.707 -1.950 + 1.311 0.379 -0.997 + 1.773 -0.600 0.053 + 2.387 -0.289 1.247 + 2.750 -1.367 2.035 + 2.604 1.144 1.608 +A1A=A[A@H]2A(=A1)AA[A@@H]1[A@@H]2AA[A@H]2[A@H]1A[A@H]1AAA[A@@H]21 + 4.864 0.126 0.956 + 4.343 1.450 0.573 + 3.208 1.543 -0.101 + 2.391 0.370 -0.524 + 2.938 -0.948 -0.064 + 4.072 -1.065 0.612 + 2.136 -2.199 -0.374 + 0.698 -1.974 0.106 + 0.136 -0.701 -0.530 + 0.944 0.518 -0.042 + 0.367 1.822 -0.587 + -1.125 1.965 -0.243 + -1.836 0.759 -0.828 + -1.301 -0.495 -0.086 + -2.292 -1.581 -0.519 + -3.661 -0.851 -0.467 + -4.185 -0.982 0.870 + -4.669 0.333 1.213 + -3.689 1.238 0.660 + -3.348 0.668 -0.618 +A1A=A[A@H]2A[A@@H]3AAA[A@@H]4[A@@H]5AA[A@@H]([A@H]2A1)[A@]34AA5 + 3.233 -0.887 0.765 + 3.194 -0.711 -0.698 + 2.523 0.300 -1.274 + 1.766 1.338 -0.446 + 0.596 2.047 -1.182 + -0.823 1.511 -0.849 + -1.400 2.348 0.174 + -2.462 1.888 0.882 + -2.960 0.472 0.794 + -2.221 -0.360 -0.258 + -2.025 -1.881 -0.207 + -1.208 -2.368 1.009 + 0.165 -1.653 1.185 + 0.059 -0.119 0.897 + 1.349 0.816 0.947 + 2.592 0.192 1.608 + -0.753 0.057 -0.424 + -0.393 -0.939 -1.552 + -1.226 -2.050 -1.368 +a1aaa2a(a1)[A+]1[A@@H]3AAA[A@@H](A3)a3a4aaaaa4a4a5AAAa5a2a1a34 + -5.252 -0.515 -0.258 + -5.185 0.860 -0.118 + -3.974 1.527 -0.036 + -2.820 0.746 -0.102 + -2.886 -0.658 -0.244 + -4.118 -1.306 -0.324 + -1.613 -1.137 0.073 + -1.234 -2.569 -0.417 + -1.257 -3.262 0.940 + -0.016 -2.854 1.741 + 1.225 -3.276 0.945 + 1.216 -2.581 -0.412 + -0.015 -2.739 -1.081 + 1.599 -1.176 -0.273 + 2.879 -0.682 -0.228 + 4.108 -1.335 -0.301 + 5.245 -0.549 -0.228 + 5.183 0.827 -0.089 + 3.976 1.500 -0.014 + 2.817 0.724 -0.086 + 1.402 1.080 -0.043 + 0.694 2.298 0.086 + 1.150 3.688 0.240 + 0.098 4.519 0.325 + -1.133 3.727 0.231 + -0.697 2.290 0.079 + -1.400 1.097 -0.053 + -0.701 -0.115 -0.174 + 0.698 -0.120 -0.169 +a1aaa2a(a1)[A+]1[A@@H]3AA[A@@H](A3)a3a4aaaaa4a4a5AAAa5a2a1a34 + 5.220 0.713 0.112 + 5.177 -0.671 0.148 + 3.981 -1.365 0.091 + 2.814 -0.605 -0.006 + 2.856 0.810 -0.053 + 4.075 1.484 0.012 + 1.549 1.263 0.156 + 1.162 2.675 -0.400 + 0.758 3.293 0.954 + -0.784 3.283 0.958 + -1.187 2.661 -0.394 + -0.015 2.720 -1.209 + -1.589 1.267 -0.181 + -2.866 0.782 -0.042 + -4.088 1.450 0.036 + -5.228 0.671 0.150 + -5.176 -0.711 0.181 + -3.976 -1.398 0.107 + -2.816 -0.631 -0.000 + -1.403 -1.007 -0.072 + -0.695 -2.204 -0.054 + -1.129 -3.649 -0.012 + 0.103 -4.446 -0.009 + 1.154 -3.609 -0.039 + 0.697 -2.211 -0.059 + 1.407 -0.987 -0.075 + 0.697 0.210 -0.145 + -0.702 0.204 -0.151 +A1A[A@@H]2[A@@H](A1)AA[A@@H]1[A@@H]2AA[A@]23A[A@H]2AA[A@H]13 + -3.961 1.026 -0.557 + -2.522 1.610 -0.508 + -1.649 0.346 -0.498 + -2.461 -0.580 0.430 + -3.847 -0.447 -0.180 + -1.908 -1.983 0.423 + -0.381 -1.972 0.256 + 0.220 -0.682 0.791 + -0.223 0.504 -0.067 + 0.083 1.814 0.644 + 1.594 1.896 0.899 + 2.287 0.646 0.372 + 3.755 0.720 -0.054 + 2.670 0.498 -1.106 + 2.297 -0.942 -1.511 + 2.299 -1.733 -0.181 + 1.747 -0.720 0.847 +a1aaa2a(a1)[A+]1[A@H]3AAA[A@H](A3)a3a4aaaaa4a4a5AAAa5a2a1a34 + 5.243 -0.552 -0.260 + 5.183 0.824 -0.120 + 3.976 1.498 -0.038 + 2.816 0.722 -0.103 + 2.876 -0.683 -0.246 + 4.105 -1.338 -0.326 + 1.608 -1.155 0.072 + 1.211 -2.582 -0.419 + 1.228 -3.277 0.937 + -0.008 -2.854 1.741 + -1.254 -3.262 0.947 + -1.239 -2.568 -0.410 + -0.024 -2.739 -1.081 + -1.610 -1.159 -0.272 + -2.888 -0.656 -0.227 + -4.121 -1.304 -0.299 + -5.255 -0.512 -0.227 + -5.186 0.863 -0.087 + -3.973 1.529 -0.012 + -2.821 0.748 -0.085 + -1.400 1.098 -0.044 + -0.695 2.290 0.083 + -1.130 3.727 0.239 + 0.102 4.519 0.325 + 1.153 3.687 0.233 + 0.696 2.297 0.082 + 1.402 1.079 -0.052 + 0.696 -0.120 -0.173 + -0.703 -0.115 -0.170 +A1=AA2=[A+]3A1=Aa1aaa4A=A5A=AA6=[A+]5A3(a14)a1a(=A6)aaa1=A2 + -1.996 -2.559 -1.838 + -2.937 -1.546 -1.809 + -2.499 -0.654 -0.837 + -1.140 -0.877 -0.711 + -1.055 -2.249 -0.837 + -0.233 -2.959 0.030 + 0.675 -2.356 0.904 + 1.588 -2.796 1.875 + 2.663 -1.924 1.820 + 2.371 -1.003 0.831 + 3.117 -0.248 -0.090 + 2.393 0.616 -0.915 + 2.787 1.485 -1.953 + 1.941 2.597 -1.820 + 1.007 2.254 -0.853 + 1.043 0.879 -0.721 + -0.002 -0.051 -0.019 + 0.996 -1.042 0.688 + -0.889 1.023 0.709 + -0.607 2.361 0.890 + 0.256 3.050 0.033 + -1.492 2.828 1.881 + -2.597 1.970 1.804 + -2.264 0.984 0.881 + -3.122 0.228 0.053 +a1aaa2a(a1)[A+]1[A@H]3AA[A@H](A3)a3a4aaaaa4a4a5AAAa5a2a1a34 + -5.229 0.679 0.120 + -5.179 -0.703 0.152 + -3.981 -1.392 0.084 + -2.819 -0.627 -0.016 + -2.867 0.787 -0.058 + -4.088 1.456 0.013 + -1.569 1.249 0.151 + -1.183 2.663 -0.401 + -0.787 3.284 0.954 + 0.755 3.292 0.959 + 1.166 2.673 -0.393 + -0.006 2.720 -1.209 + 1.577 1.282 -0.175 + 2.856 0.806 -0.037 + 4.075 1.478 0.035 + 5.218 0.705 0.141 + 5.173 -0.678 0.177 + 3.976 -1.371 0.114 + 2.811 -0.609 0.010 + 1.404 -0.990 -0.067 + 0.692 -2.212 -0.055 + 1.147 -3.611 -0.033 + 0.094 -4.446 -0.008 + -1.135 -3.648 -0.018 + -0.700 -2.203 -0.058 + -1.405 -1.005 -0.080 + -0.703 0.205 -0.155 + 0.696 0.209 -0.141 +A1=AA[A@H]2AAA[A@@H](A2)A[A@H]2A[A@@H]2AAAAa2aaaa(AA=A1)a2 + -0.808 -2.478 0.280 + 0.501 -2.728 0.199 + 1.413 -2.279 1.305 + 2.879 -2.502 0.947 + 3.017 -2.913 -0.448 + 3.376 -2.057 -1.410 + 3.575 -0.752 -1.205 + 3.320 -0.189 0.104 + 3.670 -1.212 1.185 + 4.168 1.065 0.289 + 3.307 2.318 0.366 + 3.625 3.397 -0.518 + 2.362 2.751 -0.741 + 1.108 3.538 -0.348 + 0.396 2.836 0.809 + -0.815 2.109 0.300 + -2.079 2.538 0.538 + -3.119 1.655 0.194 + -4.308 2.062 -0.376 + -5.300 1.126 -0.656 + -5.094 -0.217 -0.386 + -3.899 -0.629 0.169 + -3.661 -2.087 0.456 + -3.016 -2.742 -0.736 + -1.702 -2.915 -0.799 + -2.925 0.301 0.472 +a1aaa2a(a1)a1a3AAAa3a3a4aaaaa4a4[A@@H]5AA[A@@H](A5)a2a1a34 + -5.178 0.708 -0.175 + -5.229 -0.674 -0.149 + -4.088 -1.452 -0.042 + -2.867 -0.784 0.035 + -2.818 0.630 -0.001 + -3.979 1.396 -0.101 + -1.405 1.006 0.069 + -0.698 2.204 0.054 + -1.133 3.649 0.019 + 0.098 4.447 0.015 + 1.150 3.611 0.039 + 0.695 2.212 0.055 + 1.405 0.989 0.064 + 2.812 0.608 -0.012 + 3.978 1.370 -0.108 + 5.175 0.676 -0.171 + 5.219 -0.707 -0.141 + 4.075 -1.480 -0.041 + 2.856 -0.807 0.030 + 1.577 -1.283 0.163 + 1.164 -2.674 0.374 + 0.757 -3.287 -0.982 + -0.786 -3.278 -0.981 + -1.185 -2.663 0.375 + -0.011 -2.724 1.186 + -1.588 -1.268 0.168 + -0.703 -0.204 0.140 + 0.696 -0.209 0.131 +a1aaa2a(a1)a1a3AAAa3a3a4aaaaa4a4[A@H]5AAA[A@H](A5)a2a1a34 + 5.185 -0.864 -0.103 + 5.254 0.512 -0.233 + 4.120 1.305 -0.295 + 2.887 0.658 -0.222 + 2.820 -0.747 -0.089 + 3.973 -1.530 -0.028 + 1.399 -1.097 -0.041 + 0.696 -2.290 0.085 + 1.132 -3.727 0.237 + -0.100 -4.519 0.331 + -1.151 -3.688 0.238 + -0.695 -2.298 0.089 + -1.401 -1.079 -0.041 + -2.816 -0.724 -0.088 + -3.975 -1.501 -0.026 + -5.182 -0.829 -0.104 + -5.244 0.547 -0.237 + -4.108 1.335 -0.299 + -2.878 0.683 -0.224 + -1.598 1.177 -0.260 + -1.214 2.584 -0.388 + -1.226 3.268 0.973 + 0.012 2.841 1.770 + 1.255 3.255 0.975 + 1.237 2.571 -0.386 + 0.013 2.746 -1.063 + 1.609 1.161 -0.258 + 0.702 0.116 -0.159 + -0.697 0.121 -0.160 +A1AA[A@H]2[A@@H](A1)AA[A@@H]1[A@@H]2AA[A@@H]2AAA[A@@H]12 + 3.605 0.291 1.198 + 3.027 1.587 0.669 + 2.644 1.364 -0.794 + 1.699 0.173 -0.941 + 2.335 -1.105 -0.401 + 2.741 -0.946 1.065 + 1.404 -2.296 -0.571 + -0.016 -2.067 -0.087 + -0.596 -0.718 -0.481 + 0.387 0.426 -0.207 + -0.193 1.781 -0.591 + -1.557 2.040 0.063 + -2.491 0.896 -0.268 + -3.833 0.920 0.421 + -4.263 -0.539 0.513 + -3.026 -1.397 0.128 + -1.866 -0.410 0.284 +a1aaa2a(a1)a1a3AAAa3a3a4aaaaa4a4[A@H]5AA[A@H](A5)a2a1a34 + -5.209 -0.708 -0.178 + -5.254 0.674 -0.133 + -4.110 1.447 -0.024 + -2.891 0.774 0.037 + -2.805 -0.660 -0.013 + -4.011 -1.400 -0.121 + -1.390 -1.025 0.069 + -0.673 -2.217 0.051 + -1.096 -3.666 0.032 + 0.142 -4.453 0.025 + 1.187 -3.609 0.037 + 0.720 -2.214 0.050 + 1.420 -0.984 0.060 + 2.823 -0.591 -0.016 + 3.995 -1.341 -0.129 + 5.185 -0.637 -0.187 + 5.219 0.746 -0.136 + 4.069 1.508 -0.019 + 2.856 0.824 0.047 + 1.572 1.289 0.177 + 1.147 2.678 0.372 + 0.739 3.275 -0.990 + -0.804 3.255 -0.995 + -1.203 2.647 0.366 + -0.032 2.727 1.178 + -1.609 1.253 0.162 + -0.698 0.191 0.138 + 0.702 0.207 0.149 +A1AA[A@@H]2[A@@H](A1)AA[A@H]1[A@@H]2AA[A@@H]2AAA[A@H]12 + 4.253 0.431 -0.407 + 3.692 1.524 0.505 + 2.186 1.658 0.273 + 1.500 0.328 0.590 + 2.061 -0.765 -0.322 + 3.568 -0.900 -0.090 + 1.376 -2.095 0.000 + -0.129 -1.960 -0.240 + -0.699 -0.868 0.669 + -0.005 0.461 0.372 + -0.289 0.839 -1.085 + -1.791 1.062 -1.245 + -2.569 -0.217 -0.930 + -4.052 0.209 -0.711 + -4.053 0.831 0.703 + -2.853 0.217 1.452 + -2.194 -0.754 0.464 +a1aa2[A@@H]3A=AA[A@@H]3A[A+]3A[A@H]4AA=A[A@@H]4a(a1)a23 + -0.278 3.143 -0.045 + 1.009 2.597 -0.115 + 1.186 1.243 -0.011 + 2.546 0.609 -0.074 + 2.726 -0.140 -1.373 + 3.352 -1.272 -1.166 + 3.685 -1.433 0.305 + 2.684 -0.467 1.024 + 1.388 -1.228 1.258 + 0.431 -0.979 0.173 + -0.751 -1.893 0.306 + -1.933 -1.274 -0.404 + -3.284 -1.993 -0.311 + -4.261 -0.825 -0.458 + -3.687 0.299 -0.048 + -2.316 -0.011 0.436 + -1.197 0.943 0.230 + -1.380 2.298 0.127 + 0.085 0.391 0.155 +a1aa2[A@H]3A=AA[A@@H]3A[A+]3A[A@@H]4AA=A[A@@H]4a(a1)a23 + -0.398 -2.810 0.008 + 0.830 -2.249 0.315 + 1.013 -0.889 0.223 + 2.295 -0.218 0.554 + 3.592 -0.935 0.425 + 4.518 -0.074 0.024 + 3.892 1.306 -0.187 + 2.435 0.937 -0.490 + 1.362 1.941 -0.134 + 0.014 1.338 -0.414 + -1.013 1.989 0.403 + -2.395 1.527 -0.003 + -3.172 0.981 1.219 + -4.133 -0.017 0.601 + -3.705 -0.400 -0.571 + -2.389 0.280 -0.909 + -1.269 -0.639 -0.487 + -1.448 -1.998 -0.388 + -0.030 -0.063 -0.198 +A1AA[A@H]2[A@@H](A1)AA[A@@H]1[A@H]2AA[A@@H]2AAA[A@@H]12 + 3.207 0.123 1.596 + 2.522 1.465 1.356 + 1.226 1.270 0.571 + 1.480 0.577 -0.761 + 2.216 -0.743 -0.560 + 3.477 -0.585 0.275 + 1.285 -1.782 0.066 + 0.177 -2.071 -0.950 + -0.662 -0.808 -1.145 + 0.187 0.390 -1.545 + -0.616 1.684 -1.599 + -1.531 1.917 -0.396 + -2.398 0.698 -0.171 + -3.269 0.714 1.090 + -3.385 -0.771 1.515 + -2.455 -1.575 0.564 + -1.460 -0.504 0.095 +A1AA[A@@H]2[A@@H](A1)AA[A@@H]1[A@H]2AA[A@@H]2AAA[A@H]12 + 3.966 0.106 0.756 + 3.347 1.482 0.801 + 2.213 1.568 -0.219 + 1.210 0.418 -0.020 + 1.943 -0.905 -0.249 + 3.055 -1.100 0.783 + 0.960 -2.070 -0.158 + -0.098 -1.960 -1.244 + -0.803 -0.609 -1.258 + 0.113 0.566 -1.064 + -0.636 1.884 -0.954 + -1.812 1.833 -0.001 + -2.792 0.709 -0.321 + -3.666 0.513 0.951 + -2.858 -0.457 1.834 + -2.045 -1.338 0.860 + -2.097 -0.639 -0.497 +A1AA[A@@H]2[A@H](A1)AA[A@@H]1[A@@H]2AA[A@H]2AAA[A@@H]12 + 3.790 0.183 0.996 + 3.036 -1.085 1.403 + 1.566 -0.958 0.996 + 1.471 -0.771 -0.520 + 2.225 0.497 -0.926 + 3.694 0.369 -0.520 + 1.603 1.702 -0.217 + 0.137 1.832 -0.631 + -0.621 0.559 -0.254 + 0.001 -0.647 -0.926 + -0.748 -1.907 -0.475 + -2.195 -1.804 -0.957 + -2.876 -0.580 -0.395 + -3.003 -0.641 1.138 + -3.269 0.829 1.536 + -2.717 1.701 0.392 + -2.094 0.722 -0.640 +A1AA[A@@H]2[A@@H](A1)AA[A@H]1[A@@H]2AA[A@H]2AAA[A@@H]12 + -3.770 0.114 -1.027 + -4.009 -0.708 0.224 + -2.655 -1.263 0.668 + -1.625 -0.175 0.879 + -1.753 1.010 -0.032 + -2.735 1.157 -0.922 + -0.698 2.096 0.078 + 0.688 1.451 -0.033 + 0.830 0.345 1.007 + -0.212 -0.749 0.770 + 0.028 -1.332 -0.624 + 1.366 -2.066 -0.599 + 2.520 -1.197 -0.164 + 3.103 -0.362 -1.308 + 3.444 1.018 -0.721 + 3.246 0.910 0.803 + 2.233 -0.249 1.001 +A1AA[A@H]2[A@@H](A1)AA[A@@H]1[A@@H]2AA[A@@H]2AAA[A@H]12 + -3.236 0.393 -1.528 + -2.521 1.648 -1.024 + -2.453 1.618 0.504 + -1.682 0.376 0.955 + -2.396 -0.880 0.451 + -2.464 -0.849 -1.077 + -1.636 -2.121 0.874 + -0.217 -2.076 0.303 + 0.502 -0.828 0.819 + -0.263 0.421 0.383 + 0.458 1.663 0.918 + 1.847 1.727 0.289 + 2.682 0.509 0.692 + 3.905 0.471 -0.264 + 3.487 -0.394 -1.467 + 2.049 -0.884 -1.181 + 1.938 -0.795 0.352 +A1AA[A@H]2[A@H](A1)AA[A@@H]1[A@@H]2AA[A@@H]2AAA[A@@H]12 + 4.419 -0.056 -0.088 + 3.862 -1.419 0.260 + 2.442 -1.518 -0.306 + 1.598 -0.349 0.212 + 2.176 0.973 -0.295 + 3.596 1.163 0.253 + 1.307 2.137 0.187 + -0.124 1.961 -0.323 + -0.695 0.650 0.222 + 0.167 -0.516 -0.286 + -0.389 -1.862 0.167 + -1.860 -2.030 -0.248 + -2.633 -0.874 0.354 + -4.129 -0.826 0.061 + -4.485 0.679 -0.016 + -3.150 1.455 0.149 + -2.102 0.432 -0.302 +A1AA[A@H]2[A@@H](A1)AA[A@H]1[A@@H]2AA[A@@H]2AAA[A@@H]12 + -3.913 -0.844 0.419 + -3.712 -0.668 -1.087 + -2.226 -0.483 -1.381 + -1.675 0.750 -0.670 + -1.962 0.713 0.824 + -3.407 0.390 1.155 + -1.010 -0.231 1.512 + -0.169 -1.199 0.725 + 0.435 -0.585 -0.524 + -0.150 0.787 -0.860 + 0.462 1.923 -0.057 + 1.995 1.931 -0.161 + 2.509 0.603 0.347 + 4.020 0.364 0.177 + 4.155 -1.180 0.136 + 2.714 -1.744 -0.024 + 1.934 -0.525 -0.531 +A1AA[A@@H]2[A@@H](A1)AA[A@@H]1[A@@H]2AA[A@H]2AAA[A@H]12 + 4.207 0.075 0.755 + 3.785 -1.335 0.352 + 2.260 -1.491 0.359 + 1.634 -0.441 -0.551 + 2.019 0.946 -0.035 + 3.526 1.137 -0.114 + 1.233 2.029 -0.758 + -0.240 1.931 -0.329 + -0.495 0.558 0.276 + 0.111 -0.538 -0.602 + -0.388 -1.906 -0.160 + -1.899 -2.055 -0.382 + -2.579 -0.709 -0.427 + -4.030 -0.718 0.120 + -4.300 0.794 0.357 + -2.910 1.451 0.564 + -1.933 0.271 0.575 +A1=A[A@H]2[A@@H]3[AH2+]AA[A@@]42[A@H](A1)Aa1aaaa(A3)a41 + 0.197 -2.286 -1.615 + 1.245 -1.525 -1.571 + 1.619 -0.765 -0.353 + 2.136 0.642 -0.622 + 2.694 1.168 0.655 + 1.646 1.243 1.702 + 1.062 -0.151 1.978 + 0.497 -0.674 0.654 + -0.399 -1.896 0.828 + -0.805 -2.471 -0.534 + -1.632 -1.237 1.296 + -1.754 -0.080 0.605 + -2.856 0.718 0.285 + -2.618 1.837 -0.512 + -1.368 2.167 -1.009 + -0.269 1.382 -0.706 + 1.117 1.597 -1.221 + -0.508 0.325 0.138 +A1AA[A@@H]2[A@@H](A1)AA[A@H]1[A@H]2AA[A@@H]2AAA[A@@H]12 + -4.376 -0.014 -0.545 + -3.919 -1.303 0.136 + -2.427 -1.533 -0.083 + -1.611 -0.346 0.442 + -2.078 0.920 -0.291 + -3.559 1.172 -0.029 + -1.244 2.139 0.080 + 0.243 1.897 -0.229 + 0.678 0.665 0.546 + -0.145 -0.540 0.072 + 0.502 -1.816 0.584 + 1.775 -2.071 -0.250 + 2.479 -0.765 -0.530 + 4.015 -0.819 -0.382 + 4.419 0.664 -0.190 + 3.117 1.436 0.157 + 2.131 0.313 0.514 +A1AA[A@@H]2[A@H](A1)AA[A@H]1[A@@H]2AA[A@H]2AAA[A@@H]12 + 3.177 0.350 -1.480 + 2.433 1.651 -1.179 + 1.128 1.346 -0.444 + 1.385 0.581 0.848 + 2.208 -0.678 0.588 + 3.492 -0.376 -0.174 + 1.356 -1.674 -0.204 + 0.230 -2.157 0.705 + -0.658 -0.994 1.149 + 0.084 0.244 1.558 + -0.819 1.467 1.690 + -1.747 1.614 0.493 + -2.676 0.404 0.382 + -3.446 0.525 -0.960 + -2.807 -0.476 -1.939 + -1.497 -0.949 -1.264 + -1.842 -0.873 0.232 +A1AA[A@H]2[A@H](A1)AA[A@@H]1[A@@H]2AA[A@@H]2AAA[A@H]12 + -4.343 0.248 -0.530 + -3.710 1.565 -0.077 + -2.224 1.570 -0.444 + -1.524 0.402 0.252 + -2.155 -0.916 -0.205 + -3.640 -0.921 0.164 + -1.455 -2.091 0.477 + 0.036 -2.080 0.129 + 0.650 -0.763 0.601 + -0.040 0.401 -0.113 + 0.597 1.674 0.361 + 2.092 1.795 0.189 + 2.802 0.592 0.819 + 4.199 0.507 0.155 + 4.025 -0.391 -1.085 + 2.552 -0.864 -1.084 + 2.138 -0.729 0.391 +A1AA[A@H]2[A@@H](A1)AA[A@H]1[A@@H]2AA[A@@H]2AAA[A@H]12 + 4.117 0.334 0.406 + 3.548 1.521 -0.374 + 2.022 1.501 -0.282 + 1.483 0.205 -0.893 + 2.073 -0.998 -0.154 + 3.597 -0.966 -0.210 + 1.603 -0.949 1.282 + 0.116 -0.837 1.534 + -0.443 0.335 0.717 + -0.039 0.184 -0.749 + -0.600 -1.144 -1.264 + -2.124 -1.063 -1.234 + -2.639 -0.845 0.190 + -4.113 -0.374 0.059 + -4.069 1.164 -0.010 + -2.583 1.570 0.132 + -1.951 0.363 0.850 +A1AA[A@H]2[A@H](A1)AA[A@H]1[A@@H]2AA[A@@H]2AAA[A@@H]12 + -4.143 -0.139 0.595 + -3.577 1.279 0.495 + -2.479 1.310 -0.570 + -1.355 0.348 -0.162 + -1.913 -1.066 -0.076 + -3.027 -1.113 0.976 + -0.812 -2.039 0.340 + 0.353 -2.010 -0.629 + 0.799 -0.662 -1.095 + -0.214 0.457 -1.150 + 0.493 1.811 -0.978 + 1.107 1.911 0.423 + 1.956 0.698 0.701 + 3.431 0.973 1.049 + 4.128 -0.380 0.755 + 3.139 -1.212 -0.107 + 2.114 -0.166 -0.568 +A1AA[A@H]2[A@@H](A1)AA[A@@H]1[A@@H]2AA[A@H]2AAA[A@H]12 + -4.045 -0.021 0.909 + -3.340 -1.370 0.860 + -2.508 -1.531 -0.389 + -1.663 -0.344 -0.782 + -2.208 1.000 -0.436 + -2.992 1.085 0.856 + -1.282 2.185 -0.594 + 0.103 1.904 -0.003 + 0.644 0.665 -0.708 + -0.226 -0.535 -0.335 + 0.433 -1.808 -0.843 + 1.725 -2.094 -0.056 + 2.320 -0.824 0.493 + 3.847 -0.810 0.534 + 4.165 0.671 0.744 + 2.940 1.460 0.207 + 2.088 0.370 -0.456 +A1AA[A@H]2[A@@H](A1)AA[A@@H]1[A@H]2AA[A@@H]2AAA[A@H]12 + -3.453 -0.174 1.243 + -3.160 -1.390 0.399 + -2.786 -0.957 -1.009 + -1.723 0.140 -1.067 + -2.008 1.303 -0.147 + -2.440 0.942 1.269 + -0.853 2.302 -0.065 + 0.455 1.569 0.267 + 0.749 0.618 -0.881 + -0.326 -0.454 -0.976 + -0.177 -1.493 0.118 + 1.204 -2.127 0.098 + 2.377 -1.206 -0.069 + 3.077 -0.781 1.219 + 3.745 0.574 0.918 + 3.171 1.088 -0.410 + 2.147 0.047 -0.908 +a1aa2[A@H]3A=AA[A@@H]3A[A+]3A[A@H]4AA=A[A@@H]4a(a1)a23 + -0.001 -2.978 -0.094 + 1.176 -2.284 0.218 + 1.167 -0.927 0.277 + 2.332 -0.047 0.542 + 3.721 -0.578 0.558 + 4.536 0.342 0.056 + 3.734 1.571 -0.380 + 2.363 0.954 -0.653 + 1.140 1.819 -0.615 + 0.121 1.229 0.282 + -1.164 1.977 0.126 + -2.321 1.073 0.537 + -3.747 1.605 0.363 + -4.538 0.306 0.197 + -3.751 -0.644 -0.289 + -2.397 -0.073 -0.527 + -1.179 -0.892 -0.281 + -1.174 -2.260 -0.356 + -0.020 -0.187 0.048 +A1AA[A@@H]2[A@H](A1)AA[A@H]1[A@H]2AA[A@@H]2AAA[A@@H]12 + -4.216 -0.013 -0.678 + -3.956 -1.231 0.183 + -2.463 -1.535 0.143 + -1.617 -0.354 0.584 + -2.108 0.973 0.061 + -3.286 1.117 -0.549 + -1.229 2.200 0.202 + 0.213 1.883 -0.228 + 0.648 0.645 0.539 + -0.192 -0.546 0.052 + 0.462 -1.840 0.505 + 1.745 -2.070 -0.313 + 2.437 -0.753 -0.581 + 3.974 -0.813 -0.479 + 4.400 0.630 -0.113 + 3.089 1.416 0.169 + 2.098 0.290 0.503 +A1AA[A@@H]2[A@@H](A1)AA[A@@H]1[A@H]2AA[A@H]2AAA[A@H]12 + -4.368 -0.279 0.219 + -4.037 1.105 0.708 + -2.548 1.283 1.014 + -1.678 0.497 0.064 + -2.060 -0.958 -0.126 + -3.455 -0.967 -0.778 + -1.027 -1.624 -1.031 + 0.297 -1.743 -0.279 + 0.603 -0.526 0.565 + -0.191 0.721 0.200 + 0.360 1.444 -1.026 + 1.832 1.831 -0.810 + 2.615 0.558 -0.583 + 4.087 0.736 -0.171 + 4.431 -0.586 0.563 + 3.078 -1.314 0.818 + 2.063 -0.177 0.651 +a1aa2[A@@H]3A=AA[A@H]3A[A+]3A[A@H]4AA=A[A@@H]4a(a1)a23 + -0.012 3.012 0.082 + -1.210 2.303 -0.002 + -1.207 0.932 -0.109 + -2.461 0.192 -0.301 + -3.813 0.672 0.044 + -4.596 -0.393 0.204 + -3.780 -1.673 0.006 + -2.364 -1.199 0.394 + -1.212 -1.867 -0.357 + 0.003 -1.210 0.211 + 1.209 -1.862 -0.382 + 2.372 -1.200 0.328 + 3.792 -1.672 0.010 + 4.603 -0.390 0.230 + 3.824 0.676 0.054 + 2.461 0.214 -0.299 + 1.200 0.939 -0.108 + 1.192 2.311 -0.001 + -0.001 0.208 -0.001 +A1A[A@@H]2[A@@H]3AAA[AH+]3[A@@]3(AAa4aaaaa34)[A@@H]2A1 + -1.831 1.710 -1.245 + -2.787 0.817 -0.963 + -2.208 -0.578 -1.035 + -2.169 -1.191 0.377 + -3.245 -0.522 1.251 + -2.500 0.674 1.934 + -1.061 0.629 1.383 + -0.892 -0.757 0.907 + 0.088 -0.814 -0.202 + 0.647 -2.192 -0.433 + 1.986 -2.089 -0.332 + 2.394 -0.781 -0.057 + 3.667 -0.244 0.123 + 3.822 1.100 0.389 + 2.715 1.928 0.480 + 1.446 1.401 0.303 + 1.288 0.058 0.037 + -0.721 -0.330 -1.411 + -0.634 1.176 -1.513 +A1AA[A@@H]2[A@H](A1)AA[A@@H]1[A@@H]2AA[A@H]2AAA[A@H]12 + 3.782 0.075 -1.058 + 3.252 1.448 -0.786 + 2.527 1.486 0.542 + 1.669 0.295 0.854 + 2.206 -1.067 0.547 + 2.977 -1.145 -0.774 + 1.240 -2.247 0.520 + -0.228 -1.867 0.706 + -0.420 -0.606 -0.142 + 0.186 0.527 0.690 + -0.216 1.872 0.113 + -1.733 2.092 0.255 + -2.474 0.790 0.302 + -3.901 0.799 -0.282 + -4.208 -0.706 -0.484 + -2.843 -1.445 -0.432 + -1.816 -0.302 -0.572 +A1AA[A@H]2[A@@H](A1)AA[A@H]1[A@H]2AA[A@@H]2AAA[A@@H]12 + -3.991 -0.069 0.903 + -3.076 -1.287 1.094 + -2.419 -1.583 -0.246 + -1.677 -0.411 -0.837 + -2.273 0.956 -0.658 + -3.103 1.130 0.616 + -1.292 2.104 -0.659 + 0.201 1.888 -0.646 + 0.403 0.593 0.151 + -0.172 -0.528 -0.720 + 0.311 -1.878 -0.213 + 1.830 -2.033 -0.366 + 2.521 -0.684 -0.425 + 3.931 -0.720 0.226 + 4.182 0.743 0.662 + 2.809 1.467 0.599 + 1.814 0.310 0.521 +A1AA[A@@H]2[A@@H](A1)[A@H]1AAA[A@@H]1a1[aH]a3aaaaa3a21 + 3.002 2.793 -0.049 + 1.722 3.328 0.586 + 0.481 2.619 0.006 + 0.674 1.143 0.234 + 1.899 0.646 -0.551 + 3.125 1.270 0.111 + 1.877 -0.840 -0.652 + 3.133 -1.642 -0.734 + 2.814 -2.868 -0.235 + 1.618 -2.896 0.409 + 1.229 -1.455 0.633 + -0.232 -1.130 0.440 + -1.383 -1.821 0.412 + -2.425 -0.974 0.143 + -3.791 -1.204 -0.001 + -4.588 -0.108 -0.282 + -4.064 1.167 -0.417 + -2.723 1.425 -0.280 + -1.890 0.336 0.005 + -0.472 0.217 0.213 +A1=AA[A@@H]2AA[A@@H]3[A@@H]4AAA[A@H]4AA[A@@H]3[A@H]2A1 + -3.914 -1.048 0.809 + -4.389 0.095 0.331 + -3.531 1.108 -0.368 + -2.054 0.918 0.006 + -1.210 1.924 -0.763 + 0.257 1.490 -0.842 + 0.554 0.540 0.306 + 1.998 0.277 0.583 + 2.961 1.464 0.699 + 4.351 0.764 0.683 + 4.123 -0.655 0.100 + 2.696 -0.596 -0.477 + 1.976 -1.921 -0.575 + 0.511 -1.648 -0.967 + -0.185 -0.785 0.075 + -1.649 -0.532 -0.266 + -2.496 -1.391 0.668 +A1AA[A@@H]2[A@@H](A1)AA[A@H]1[A@H]2AA[A@@H]2AAA[A@H]12 + 4.233 0.005 0.230 + 3.810 -1.262 -0.487 + 2.367 -1.559 -0.080 + 1.440 -0.406 -0.423 + 2.028 0.947 -0.173 + 3.312 1.150 0.135 + 1.128 2.163 -0.298 + -0.137 1.916 0.527 + -0.799 0.611 0.068 + 0.128 -0.564 0.358 + -0.551 -1.859 -0.109 + -1.826 -2.061 0.707 + -2.778 -0.903 0.524 + -3.279 -0.772 -0.927 + -3.825 0.673 -0.989 + -3.119 1.458 0.134 + -2.133 0.464 0.805 +A1AA[A@H]2[A@H](A1)A=A[A@H]1[A@H]2AA[A@@H]2AAA[A@@H]12 + -4.251 -0.058 -0.660 + -3.872 1.281 -0.037 + -2.363 1.523 -0.103 + -1.617 0.372 0.552 + -1.986 -0.940 -0.137 + -3.478 -1.209 -0.010 + -1.154 -2.066 0.433 + 0.169 -1.880 0.333 + 0.535 -0.554 -0.298 + -0.102 0.559 0.527 + 0.330 1.943 0.111 + 1.852 2.096 -0.038 + 2.575 0.820 0.287 + 4.065 0.740 -0.094 + 4.344 -0.785 -0.155 + 2.959 -1.490 -0.183 + 1.993 -0.352 -0.529 +A1=A[A@@H]2A(=AA1)AA[A@@H]1[A@@H]3AAA[A@@H]3AA[A@@H]21 + 3.460 1.532 -0.584 + 2.296 1.601 0.014 + 1.554 0.437 0.575 + 2.193 -0.878 0.237 + 3.392 -0.982 -0.364 + 4.110 0.224 -0.779 + 1.429 -2.097 0.570 + -0.047 -2.070 0.228 + -0.649 -0.747 0.721 + -2.116 -0.719 0.409 + -2.395 -0.956 -1.088 + -3.845 -0.447 -1.256 + -4.107 0.534 -0.119 + -2.809 0.625 0.684 + -2.001 1.775 0.075 + -0.562 1.736 0.577 + 0.097 0.434 0.102 +A1AA[A@H]2[A@H](A1)AA[A@@H]1[A@@H]2AA[A@H]2AAA[A@@H]12 + 4.356 0.027 -0.029 + 3.729 1.334 -0.518 + 2.364 1.523 0.147 + 1.451 0.352 -0.221 + 2.078 -0.955 0.267 + 3.444 -1.145 -0.396 + 1.164 -2.124 -0.105 + -0.197 -1.936 0.568 + -0.832 -0.617 0.119 + 0.084 0.545 0.440 + -0.548 1.836 -0.096 + -1.866 2.068 0.643 + -2.819 0.914 0.444 + -3.247 0.762 -1.027 + -3.800 -0.680 -1.094 + -3.158 -1.452 0.074 + -2.202 -0.454 0.782 +A1AA[A@H]2[A@H](A1)AA[A@@H]1[A@H]2AA[A@@H]2AAA[A@@H]12 + 4.324 0.189 0.398 + 3.852 1.409 -0.361 + 2.342 1.556 -0.173 + 1.617 0.259 -0.541 + 2.086 -0.879 0.349 + 3.591 -1.116 0.201 + 1.337 -2.162 -0.001 + -0.151 -1.978 0.232 + -0.742 -0.779 -0.492 + 0.121 0.462 -0.478 + -0.310 1.418 0.628 + -1.678 2.030 0.272 + -2.574 0.946 -0.281 + -4.010 0.946 0.274 + -4.499 -0.503 0.036 + -3.234 -1.358 -0.238 + -2.071 -0.440 0.174 +a1aa2[aH]a1A=A1A=AA(=A1)A=a1aaa(=AA3=AA(=A2)A=A3)[aH]1 + -0.838 4.124 0.065 + 0.521 4.173 0.065 + 1.004 2.851 0.027 + -0.082 2.004 0.015 + -1.226 2.771 0.028 + -2.541 2.334 0.006 + -2.909 0.988 -0.023 + -4.298 0.513 -0.081 + -4.244 -0.837 -0.082 + -2.820 -1.199 -0.024 + -2.102 -0.075 -0.002 + -2.347 -2.512 0.005 + -1.005 -2.851 0.027 + -0.520 -4.173 0.065 + 0.838 -4.124 0.065 + 1.225 -2.771 0.028 + 2.540 -2.334 0.006 + 2.909 -0.987 -0.024 + 2.102 0.075 -0.005 + 2.821 1.199 -0.025 + 2.348 2.512 0.005 + 4.244 0.837 -0.081 + 4.298 -0.513 -0.080 + 0.081 -2.004 0.016 +A1AA[A@H]2[A@@H](A1)AA[A@@H]1[A@H]2AA[A@H]2AAA[A@@H]12 + -3.716 0.746 -0.710 + -2.930 1.787 0.085 + -2.328 1.188 1.342 + -1.552 -0.109 1.124 + -2.283 -1.065 0.203 + -2.768 -0.397 -1.081 + -1.452 -2.298 -0.145 + -0.098 -1.865 -0.715 + 0.647 -1.084 0.365 + -0.116 0.185 0.716 + -0.024 1.179 -0.436 + 1.444 1.545 -0.662 + 2.278 0.321 -1.032 + 3.768 0.721 -0.840 + 4.126 0.363 0.612 + 2.922 -0.400 1.199 + 2.082 -0.817 -0.025 +A1AA[A@@H]2[A@H](A1)[A@@H]1AAA[A@@H]1a1[aH]a3aaaaa3a21 + -3.502 -1.960 -0.124 + -2.321 -2.567 -0.869 + -1.195 -1.543 -1.027 + -0.739 -1.121 0.366 + -1.871 -0.426 1.111 + -3.112 -1.299 1.185 + -2.154 0.977 0.645 + -2.600 1.109 -0.787 + -2.007 2.200 -1.315 + -1.169 2.826 -0.477 + -0.928 1.905 0.712 + 0.348 1.149 0.446 + 1.598 1.709 0.328 + 2.528 0.732 0.124 + 3.913 0.775 -0.023 + 4.559 -0.431 -0.226 + 3.876 -1.635 -0.290 + 2.512 -1.707 -0.148 + 1.834 -0.505 0.073 + 0.439 -0.187 0.295 +A1AAA2(AA1)A[A@H]1[A@H](AA[A@H]3AA4(AAAAA4)A[A@H]13)A2 + -4.577 -1.747 0.888 + -3.214 -1.565 1.558 + -2.119 -1.555 0.489 + -2.365 -0.409 -0.493 + -3.728 -0.596 -1.165 + -4.820 -0.597 -0.092 + -1.334 -0.405 -1.492 + -0.544 0.789 -1.264 + -1.593 1.739 -0.631 + -0.982 2.878 0.153 + 0.090 2.474 1.014 + 1.109 1.812 0.282 + 2.232 1.336 1.026 + 2.674 0.161 0.312 + 3.958 0.476 -0.450 + 4.436 -0.773 -1.195 + 4.687 -1.903 -0.194 + 3.389 -2.219 0.553 + 2.923 -0.972 1.310 + 1.643 -0.247 -0.612 + 0.487 0.472 -0.197 + -2.350 0.847 0.204 +A1AA[A@H]2[A@@H](A1)AA[A@H]1[A@H]2AA[A@@H]2AAA[A@H]12 + 3.744 0.225 -1.048 + 2.967 -1.014 -1.499 + 1.518 -0.899 -1.030 + 1.472 -0.811 0.498 + 2.274 0.404 0.967 + 3.716 0.308 0.479 + 1.622 1.647 0.405 + 0.143 1.840 0.654 + -0.606 0.566 0.243 + 0.009 -0.647 0.935 + -0.759 -1.905 0.504 + -2.203 -1.782 0.984 + -2.871 -0.563 0.394 + -2.997 -0.639 -1.139 + -3.252 0.828 -1.555 + -2.697 1.708 -0.416 + -2.080 0.735 0.625 +a1aa2[A@H]3A=AA[A@H]3A[A+]3A[A@H]4AA=A[A@@H]4a(a1)a23 + 0.399 2.818 0.018 + 1.458 1.994 -0.383 + 1.272 0.641 -0.481 + 2.387 -0.282 -0.911 + 3.707 0.397 -0.585 + 4.146 0.011 0.586 + 3.186 -0.982 1.214 + 2.397 -1.529 -0.001 + 1.015 -1.981 0.416 + -0.016 -1.330 -0.401 + -1.360 -1.937 -0.121 + -2.435 -0.939 -0.485 + -3.893 -1.321 -0.206 + -4.523 0.068 0.018 + -3.600 0.933 0.418 + -2.302 0.221 0.555 + -1.021 0.894 0.224 + -0.843 2.249 0.320 + 0.029 0.066 -0.187 +A1AA[A@H]2[A@H](A1)AA[A@@H]1[A@H]2AA[A@@H]2AAA[A@H]12 + 4.119 -0.248 0.748 + 4.016 0.849 -0.311 + 2.585 1.379 -0.384 + 1.606 0.245 -0.707 + 1.731 -0.841 0.357 + 3.156 -1.388 0.408 + 0.736 -1.969 0.103 + -0.691 -1.406 0.126 + -0.831 -0.324 -0.939 + 0.176 0.797 -0.702 + -0.118 1.426 0.667 + -1.526 1.968 0.625 + -2.662 1.142 0.107 + -3.288 0.284 1.213 + -3.525 -1.113 0.613 + -3.228 -1.001 -0.894 + -2.257 0.200 -1.029 +A1=A[A@H]2[A@H](AA1)AA[A@H]1[A@@H]3AAA[A@H]3AA[A@H]21 + 3.791 1.356 0.182 + 2.467 1.526 0.156 + 1.598 0.369 -0.259 + 2.187 -0.929 0.297 + 3.574 -1.046 -0.148 + 4.352 0.049 -0.208 + 1.353 -2.112 -0.192 + -0.085 -1.952 0.309 + -0.676 -0.645 -0.220 + -2.080 -0.441 0.315 + -3.115 -1.491 -0.104 + -4.462 -0.735 0.057 + -4.133 0.774 -0.056 + -2.640 0.840 -0.362 + -1.882 2.023 0.206 + -0.412 1.872 -0.221 + 0.170 0.546 0.256 +A1AA[A@H]2[A@H](A1)AA[A@H]1[A@@H]2AA[A@H]2AAA[A@@H]12 + -3.869 0.071 0.969 + -3.490 1.269 0.535 + -2.334 1.484 -0.292 + -1.263 0.405 -0.022 + -1.943 -0.944 -0.268 + -3.056 -1.178 0.750 + -0.918 -2.072 -0.172 + 0.123 -1.913 -1.270 + 0.799 -0.548 -1.241 + -0.127 0.608 -1.008 + 0.599 1.930 -0.818 + 1.796 1.841 0.112 + 2.793 0.774 -0.325 + 3.768 0.508 0.852 + 2.970 -0.409 1.801 + 2.050 -1.248 0.887 + 2.100 -0.586 -0.491 +A1=AA[A@@H]2AA[A@H]3[A@@H]4AAA[A@H]4AA[A@@H]3[A@H]2A1 + 3.898 -1.273 -0.101 + 4.400 -0.110 0.162 + 3.585 1.138 0.310 + 2.187 0.946 -0.292 + 1.313 2.124 0.148 + -0.113 1.941 -0.370 + -0.693 0.650 0.214 + -2.099 0.425 -0.311 + -3.145 1.465 0.106 + -4.484 0.692 -0.046 + -4.136 -0.813 0.074 + -2.641 -0.858 0.376 + -1.871 -2.035 -0.191 + -0.401 -1.864 0.228 + 0.164 -0.533 -0.255 + 1.601 -0.365 0.247 + 2.435 -1.531 -0.298 +A1AA[A@H]2[A@H](A1)AA[A@H]1[A@@H]2AA[A@@H]2AAA[A@H]12 + -4.270 0.104 -0.103 + -3.698 -1.299 -0.295 + -2.368 -1.451 0.436 + -1.358 -0.399 -0.045 + -1.956 0.986 0.194 + -3.262 1.154 -0.573 + -0.952 2.060 -0.220 + 0.272 1.957 0.690 + 0.921 0.579 0.583 + -0.080 -0.540 0.777 + 0.555 -1.885 0.530 + 1.528 -2.080 -0.599 + 2.447 -0.898 -0.783 + 3.571 -0.838 0.258 + 3.944 0.654 0.374 + 2.962 1.429 -0.530 + 1.744 0.467 -0.695 +A1A[A@@H]2[A@H]3AAA[AH+]3[A@@]3(AAa4aaaaa34)[A@@H]2A1 + -0.274 2.677 -0.841 + -1.432 2.485 -0.199 + -1.900 1.064 -0.420 + -1.824 0.288 0.908 + -3.246 -0.100 1.352 + -3.504 -1.491 0.740 + -2.224 -1.826 -0.052 + -1.192 -0.959 0.543 + -0.152 -0.642 -0.447 + 0.256 -1.834 -1.269 + 1.585 -1.978 -1.110 + 2.122 -1.007 -0.262 + 3.431 -0.795 0.166 + 3.720 0.249 1.021 + 2.716 1.092 1.460 + 1.413 0.887 1.041 + 1.120 -0.153 0.187 + -0.795 0.443 -1.318 + 0.180 1.605 -1.500 +A1AA[A@@H]2AA[A@@H]3[A@@H]4AA=A[A@H]4AA[A@H]3[A@H]2A1 + -3.791 -1.354 0.253 + -4.170 0.013 0.824 + -3.515 1.132 0.009 + -2.000 0.940 0.037 + -1.281 2.098 -0.645 + 0.242 1.924 -0.502 + 0.499 0.605 0.212 + 1.917 0.307 0.564 + 2.960 1.433 0.474 + 4.254 0.617 0.509 + 4.019 -0.630 0.060 + 2.581 -0.696 -0.404 + 1.903 -2.037 -0.341 + 0.394 -1.875 -0.078 + -0.107 -0.541 -0.606 + -1.630 -0.406 -0.588 + -2.273 -1.528 0.222 +A1=AA[A@@H]2AA[A@@H]3[A@@H]4AAA[A@H]4AA[A@H]3[A@H]2A1 + -3.713 1.252 -0.488 + -4.261 0.085 -0.367 + -3.516 -1.164 -0.006 + -2.005 -0.940 -0.109 + -1.266 -2.112 0.531 + 0.251 -1.920 0.404 + 0.506 -0.572 -0.258 + 1.946 -0.287 -0.557 + 2.925 -1.465 -0.433 + 4.312 -0.776 -0.336 + 4.040 0.731 -0.088 + 2.574 0.756 0.386 + 1.864 2.078 0.315 + 0.350 1.895 0.115 + -0.116 0.532 0.599 + -1.639 0.387 0.561 + -2.252 1.520 -0.269 +A1AA[A@@H]2[A@H](A1)AA[A@H]1[A@H]2AA[A@H]2AAA[A@@H]12 + -3.240 -0.409 -1.527 + -2.524 -1.658 -1.011 + -2.453 -1.611 0.517 + -1.682 -0.364 0.954 + -2.396 0.886 0.435 + -2.466 0.838 -1.092 + -1.624 2.132 0.873 + -0.206 2.081 0.301 + 0.508 0.830 0.818 + -0.263 -0.416 0.384 + 0.458 -1.650 0.936 + 1.848 -1.724 0.308 + 2.682 -0.499 0.691 + 3.903 -0.475 -0.266 + 3.484 0.373 -1.482 + 2.046 0.866 -1.200 + 1.926 0.799 0.360 +A1AA[A@@H]2[A@@H](A1)AA[A@H]1[A@H]2AA[A@H]2AAA[A@H]12 + -4.460 -0.043 -0.241 + -3.879 -1.358 0.281 + -2.450 -1.525 -0.237 + -1.589 -0.359 0.251 + -2.171 0.957 -0.270 + -3.600 1.124 0.249 + -1.311 2.125 0.217 + 0.120 1.957 -0.298 + 0.700 0.645 0.230 + -0.161 -0.525 -0.272 + 0.404 -1.869 0.173 + 1.873 -2.029 -0.255 + 2.646 -0.869 0.341 + 4.139 -0.816 0.037 + 4.488 0.691 -0.040 + 3.151 1.460 0.139 + 2.103 0.434 -0.306 +A1AA[A@@H]2AA[A@H]3[A@@H]4AA=A[A@H]4AA[A@@H]3[A@H]2A1 + 3.865 1.370 -0.319 + 4.463 0.058 0.194 + 3.600 -1.115 -0.276 + 2.179 -0.954 0.268 + 1.317 -2.127 -0.202 + -0.108 -1.964 0.332 + -0.701 -0.655 -0.193 + -2.101 -0.451 0.353 + -3.178 -1.433 -0.129 + -4.443 -0.580 -0.034 + -4.124 0.719 -0.138 + -2.640 0.848 -0.317 + -1.897 2.012 0.294 + -0.420 1.867 -0.115 + 0.161 0.518 0.299 + 1.582 0.358 -0.244 + 2.444 1.530 0.228 +A1AA[A@H]2[A@H](A1)AA[A@@H]1[A@@H]2AA[A@H]2AAA[A@H]12 + 4.375 0.011 0.542 + 3.921 1.303 -0.136 + 2.429 1.534 0.090 + 1.610 0.350 -0.438 + 2.083 -0.921 0.283 + 3.562 -1.171 0.009 + 1.245 -2.138 -0.086 + -0.237 -1.891 0.253 + -0.676 -0.664 -0.528 + 0.146 0.545 -0.061 + -0.504 1.816 -0.580 + -1.783 2.070 0.245 + -2.486 0.764 0.527 + -4.020 0.816 0.373 + -4.422 -0.667 0.178 + -3.117 -1.439 -0.159 + -2.129 -0.317 -0.510 +A1AA[A@H]2[A@@H](A1)AA[A@@H]1[A@H]2AA[A@H]2AAA[A@H]12 + 3.576 -0.423 -1.155 + 3.074 -1.544 -0.246 + 2.711 -1.018 1.130 + 1.750 0.172 1.112 + 2.193 1.236 0.124 + 2.500 0.656 -1.254 + 1.142 2.342 -0.035 + -0.184 1.703 -0.471 + -0.665 0.828 0.678 + 0.319 -0.311 0.941 + 0.188 -1.451 -0.054 + -1.256 -1.981 -0.114 + -2.171 -0.847 -0.508 + -3.658 -1.134 -0.435 + -4.306 0.241 -0.293 + -3.161 1.239 0.053 + -2.052 0.289 0.527 +A1AA[A@H]2[A@H](A1)AA[A@H]1[A@H]2AA[A@@H]2AAA[A@@H]12 + -4.204 0.109 0.817 + -3.777 -1.313 0.484 + -2.256 -1.469 0.383 + -1.684 -0.468 -0.515 + -1.987 0.952 -0.076 + -3.544 1.082 -0.106 + -1.238 1.974 -0.835 + 0.230 1.969 -0.303 + 0.494 0.525 0.172 + -0.097 -0.537 -0.703 + 0.445 -1.919 -0.517 + 1.921 -2.089 -0.132 + 2.574 -0.738 -0.346 + 4.101 -0.639 0.058 + 4.236 0.817 0.495 + 2.877 1.444 0.528 + 1.908 0.300 0.596 +A1AA[A@@H]2[A@H](A1)AA[A@H]1[A@H]2AA[A@@H]2AAA[A@H]12 + 3.669 -0.228 0.906 + 2.980 -1.505 0.424 + 2.457 -1.309 -1.011 + 1.458 -0.147 -1.015 + 2.162 1.129 -0.550 + 2.673 0.934 0.879 + 1.190 2.310 -0.594 + -0.031 1.952 0.210 + -0.729 0.650 -0.108 + 0.307 -0.474 -0.063 + -0.378 -1.777 -0.483 + -1.456 -2.103 0.552 + -2.466 -0.997 0.671 + -3.311 -0.834 -0.599 + -3.676 0.662 -0.675 + -3.012 1.349 0.546 + -1.840 0.390 0.911 +A1AA[A@H]2[A@H](A1)AA[A@@H]1[A@H]2AA[A@H]2AAA[A@@H]12 + 4.269 0.422 0.375 + 3.708 1.494 -0.561 + 2.204 1.645 -0.319 + 1.508 0.311 -0.596 + 2.069 -0.761 0.340 + 3.572 -0.912 0.099 + 1.372 -2.094 0.057 + -0.130 -1.943 0.306 + -0.702 -0.871 -0.627 + 0.005 0.459 -0.375 + -0.273 0.878 1.072 + -1.769 1.143 1.212 + -2.587 -0.118 0.927 + -4.018 0.350 0.659 + -4.166 0.565 -0.727 + -2.866 0.192 -1.424 + -2.197 -0.760 -0.418 +A1=A[A@@H]2A(=AA1)AA[A@@H]1[A@@H]3AAA[A@H]3AA[A@@H]21 + -3.655 -1.352 -0.370 + -2.528 -1.469 0.317 + -1.640 -0.329 0.670 + -2.120 0.992 0.124 + -3.263 1.138 -0.564 + -4.103 -0.031 -0.844 + -1.242 2.158 0.365 + 0.220 1.944 -0.018 + 0.669 0.652 0.663 + 2.120 0.325 0.485 + 3.035 1.432 -0.061 + 4.298 0.636 -0.494 + 3.897 -0.835 -0.521 + 2.376 -0.810 -0.524 + 1.728 -2.100 -0.091 + 0.413 -1.832 0.660 + -0.204 -0.519 0.200 +A1AA[A@@H]2[A@H](A1)AA[A@@H]1[A@H]2AA[A@H]2AAA[A@H]12 + -4.120 -0.624 -0.230 + -3.758 -0.376 1.232 + -2.245 -0.316 1.423 + -1.635 0.755 0.517 + -1.953 0.423 -0.938 + -3.473 0.416 -1.141 + -1.423 -0.964 -1.295 + -0.021 -1.195 -0.796 + 0.496 -0.566 0.457 + -0.119 0.812 0.719 + 0.496 1.907 -0.139 + 2.027 1.952 -0.014 + 2.579 0.598 -0.406 + 4.066 0.414 -0.187 + 4.255 -1.084 0.023 + 2.838 -1.693 0.227 + 1.991 -0.460 0.549 +A1=A[A@@H]2A(=AA1)AA[A@@H]1[A@H]3AAA[A@@H]3AA[A@@H]21 + -3.707 -1.381 -0.282 + -2.494 -1.519 0.230 + -1.600 -0.378 0.575 + -2.170 0.966 0.229 + -3.384 1.128 -0.278 + -4.243 -0.036 -0.549 + -1.301 2.189 0.459 + 0.051 1.948 -0.218 + 0.662 0.644 0.300 + 2.021 0.422 -0.338 + 3.096 1.460 0.002 + 4.418 0.691 -0.266 + 4.083 -0.815 -0.133 + 2.618 -0.866 0.289 + 1.807 -2.039 -0.229 + 0.377 -1.875 0.309 + -0.234 -0.538 -0.100 +A1AA[A@@H]2[A@H](A1)AA[A@H]1[A@@H]2AA[A@H]2AAA[A@H]12 + -3.298 0.190 1.477 + -2.476 1.460 1.439 + -1.169 1.131 0.703 + -1.478 0.594 -0.692 + -2.294 -0.694 -0.622 + -3.592 -0.489 0.163 + -1.450 -1.782 0.039 + -0.215 -2.068 -0.806 + 0.623 -0.821 -1.058 + -0.195 0.384 -1.487 + 0.600 1.682 -1.562 + 1.603 1.908 -0.436 + 2.446 0.669 -0.234 + 3.400 0.696 0.964 + 3.514 -0.781 1.416 + 2.487 -1.581 0.569 + 1.495 -0.497 0.126 +A1A[A@H]2Aa3aaaa4A[A@@H]5[AH2+]AA[A@@]2([A@@H]5A1)a34 + 0.677 -2.640 1.437 + -0.455 -2.703 0.437 + -0.252 -1.895 -0.829 + -1.568 -1.380 -1.214 + -1.776 -0.220 -0.555 + -2.942 0.493 -0.255 + -2.795 1.664 0.487 + -1.570 2.129 0.939 + -0.410 1.433 0.648 + 0.949 1.783 1.161 + 2.088 0.834 0.631 + 2.650 1.333 -0.648 + 1.608 1.354 -1.700 + 1.097 -0.071 -1.946 + 0.545 -0.617 -0.628 + 1.639 -0.612 0.423 + 1.086 -1.197 1.730 + -0.565 0.307 -0.126 +A1AA[A@H]2[A@@H](A1)[A@H]1AAA[A@@H]1a1[aH]a3aaaaa3a21 + 2.513 -2.791 -0.736 + 1.029 -2.945 -1.086 + 0.206 -2.628 0.158 + 0.502 -1.265 0.712 + 1.954 -0.842 0.768 + 2.789 -1.331 -0.403 + 2.014 0.670 0.837 + 3.339 1.359 0.835 + 3.145 2.538 0.184 + 1.957 2.601 -0.496 + 1.429 1.201 -0.516 + -0.037 0.966 -0.373 + -1.116 1.709 -0.723 + -2.262 1.054 -0.367 + -3.608 1.390 -0.504 + -4.533 0.481 -0.023 + -4.157 -0.713 0.570 + -2.840 -1.072 0.717 + -1.881 -0.172 0.238 + -0.434 -0.206 0.216 +A1AA[A@H]2[A@H](A1)[A@@H]1AAA[A@@H]1a1[aH]a3aaaaa3a21 + 2.988 -2.712 -0.566 + 1.863 -3.172 0.363 + 0.601 -2.353 0.087 + 0.896 -0.873 0.334 + 2.011 -0.417 -0.615 + 3.276 -1.227 -0.331 + 2.273 1.066 -0.458 + 2.557 1.427 0.985 + 1.968 2.610 1.236 + 1.179 3.051 0.243 + 1.049 1.936 -0.788 + -0.238 1.202 -0.512 + -1.505 1.686 -0.727 + -2.430 0.759 -0.343 + -3.823 0.768 -0.357 + -4.463 -0.367 0.111 + -3.765 -1.466 0.585 + -2.393 -1.504 0.609 + -1.720 -0.372 0.136 + -0.319 -0.044 0.004 +a1aaa2a(a1)[AH+]A1=A[A@@H]3AA[AH+]4AA[A@]21[A@@H]4A3 + -4.047 0.021 0.255 + -3.467 -1.117 0.778 + -2.095 -1.333 0.700 + -1.341 -0.361 0.085 + -1.909 0.823 -0.418 + -3.292 1.015 -0.359 + -0.918 1.641 -0.945 + 0.299 1.215 -0.498 + 1.353 2.004 -0.132 + 2.335 1.418 0.860 + 3.419 0.655 0.141 + 3.020 -0.571 -0.628 + 2.087 -1.473 0.105 + 1.380 -2.216 -0.892 + 0.424 -1.129 -1.448 + 0.118 -0.250 -0.216 + 1.062 -0.736 0.871 + 1.579 0.401 1.735 +A1=A[A@@H]2A(=AA1)AA[A@@H]1[A@H]3AAA[A@H]3AA[A@@H]21 + -3.630 1.358 0.003 + -2.363 1.506 -0.353 + -1.417 0.372 -0.558 + -2.020 -0.964 -0.243 + -3.275 -1.145 0.094 + -4.177 0.010 0.228 + -1.120 -2.183 -0.320 + 0.121 -1.908 0.534 + 0.804 -0.609 0.094 + 2.088 -0.428 0.871 + 3.121 -1.433 0.280 + 3.583 -0.760 -1.031 + 3.338 0.752 -0.856 + 2.751 0.922 0.551 + 1.792 2.087 0.647 + 0.553 1.849 -0.214 + -0.146 0.573 0.275 +A1AA[A@@H]2[A@H](A1)AA[A@H]1[A@H]2AA[A@H]2AAA[A@H]12 + 3.611 0.199 -1.239 + 2.962 1.502 -0.768 + 2.648 1.404 0.727 + 1.687 0.239 0.970 + 2.338 -1.065 0.501 + 2.652 -0.967 -0.993 + 1.378 -2.231 0.745 + 0.080 -1.998 -0.030 + -0.569 -0.697 0.444 + 0.396 0.471 0.184 + -0.215 1.806 0.594 + -1.572 2.036 -0.092 + -2.468 0.871 0.280 + -3.879 0.883 -0.299 + -4.239 -0.606 -0.528 + -2.975 -1.426 -0.150 + -1.835 -0.420 -0.346 +A1AA[A@@H]2A[AH+]3AAa4a5aaaaa5[aH]a4[A@H]3A[A@@H]2A1 + 4.773 1.339 -0.879 + 5.196 -0.096 -0.559 + 4.759 -0.448 0.864 + 3.241 -0.324 0.982 + 2.564 -1.303 0.019 + 1.101 -1.172 0.181 + 0.400 -2.205 -0.620 + -1.059 -2.277 -0.150 + -1.612 -0.875 -0.113 + -2.987 -0.434 -0.037 + -4.203 -1.121 0.026 + -5.344 -0.360 0.089 + -5.306 1.025 0.091 + -4.117 1.731 0.030 + -2.942 0.985 -0.035 + -1.628 1.351 -0.104 + -0.838 0.235 -0.151 + 0.667 0.180 -0.232 + 1.279 1.198 0.732 + 2.807 1.105 0.648 + 3.252 1.456 -0.773 +A1AA[A@H]2A[AH+]3AAa4a5aaaaa5[aH]a4[A@@H]3A[A@@H]2A1 + -5.154 -1.680 -0.051 + -5.568 -0.330 -0.639 + -4.724 0.784 -0.014 + -3.247 0.525 -0.309 + -2.389 1.637 0.297 + -0.972 1.351 -0.016 + -0.112 2.475 0.426 + 1.269 2.318 -0.226 + 1.738 0.902 -0.001 + 3.066 0.345 -0.135 + 4.297 0.900 -0.497 + 5.378 0.054 -0.517 + 5.267 -1.290 -0.198 + 4.061 -1.866 0.162 + 2.946 -1.030 0.193 + 1.636 -1.264 0.500 + 0.920 -0.104 0.387 + -0.553 0.094 0.644 + -1.351 -1.060 0.036 + -2.840 -0.820 0.299 + -3.672 -1.934 -0.336 +A1AA[A@H]2[A@H](A1)AA[A@H]1[A@H]2AA[A@H]2AAA[A@@H]12 + -4.180 -0.266 0.405 + -3.631 -1.405 -0.065 + -2.179 -1.522 0.051 + -1.564 -0.270 -0.574 + -2.061 0.944 0.218 + -3.572 1.064 0.003 + -1.321 2.182 -0.272 + 0.130 2.090 0.206 + 0.518 0.620 0.478 + -0.041 -0.307 -0.565 + 0.410 -1.738 -0.246 + 1.932 -1.805 -0.307 + 2.545 -0.900 0.765 + 4.053 -0.761 0.422 + 4.178 0.473 -0.491 + 2.755 1.061 -0.637 + 2.021 0.538 0.612 +A1=AA[A@@H]2AA[A@@H]3[A@H]4AAA[A@H]4AA[A@H]3[A@H]2A1 + -3.310 -1.390 0.688 + -3.893 -0.243 0.827 + -3.290 1.060 0.399 + -1.779 0.911 0.186 + -1.271 2.163 -0.534 + 0.224 2.038 -0.816 + 0.736 0.673 -0.305 + 2.235 0.574 -0.602 + 2.957 1.442 0.471 + 2.929 0.561 1.739 + 2.802 -0.898 1.255 + 2.770 -0.831 -0.277 + 1.940 -1.936 -0.891 + 0.468 -1.792 -0.511 + -0.037 -0.434 -1.015 + -1.532 -0.321 -0.693 + -1.950 -1.578 0.079 +A1AA[A@H]2[A@H](A1)AA[A@H]1[A@H]2AA[A@@H]2AAA[A@H]12 + 3.812 0.141 1.168 + 3.441 1.470 0.512 + 1.926 1.538 0.276 + 1.541 0.377 -0.638 + 1.854 -0.935 0.087 + 3.362 -1.034 0.292 + 1.299 -2.095 -0.730 + -0.228 -2.062 -0.633 + -0.714 -0.656 -0.285 + 0.074 0.401 -1.047 + -0.499 1.760 -0.696 + -1.966 1.950 -0.885 + -2.767 0.835 -0.260 + -2.764 0.875 1.278 + -3.236 -0.544 1.674 + -2.920 -1.459 0.471 + -2.214 -0.562 -0.584 +A1AA[A@@H]2AA[A@H]3[A@@H]4AAA[A@H]4AA[A@@H]3[A@H]2A1 + -3.838 -1.415 -0.336 + -4.345 -0.004 -0.269 + -3.576 1.052 0.014 + -2.172 0.939 0.370 + -1.356 2.106 -0.183 + 0.096 1.967 0.287 + 0.676 0.642 -0.206 + 2.094 0.460 0.302 + 3.120 1.479 -0.208 + 4.469 0.724 -0.057 + 4.131 -0.787 -0.095 + 2.630 -0.858 -0.351 + 1.886 -2.013 0.290 + 0.403 -1.872 -0.095 + -0.159 -0.525 0.346 + -1.594 -0.376 -0.156 + -2.470 -1.525 0.344 +A1AA[A@H]2[A@H](A1)AA[A@H]1[A@@H]2AA[A@H]2AAA[A@H]12 + 4.238 -0.184 -0.527 + 3.685 1.234 -0.649 + 2.487 1.432 0.275 + 1.375 0.417 -0.046 + 1.970 -0.980 0.127 + 3.138 -1.204 -0.827 + 0.891 -2.040 -0.077 + -0.125 -1.890 1.055 + -0.775 -0.511 1.023 + 0.227 0.627 0.934 + -0.412 1.996 0.758 + -1.619 2.062 -0.173 + -2.573 0.921 0.062 + -3.694 0.738 -0.969 + -4.059 -0.766 -0.875 + -2.951 -1.439 -0.021 + -1.805 -0.415 -0.071 +A1=A[A@H]2A(=AA1)AA[A@@H]1[A@@H]3AAA[A@@H]3AA[A@H]21 + -3.852 0.908 -0.716 + -2.566 1.283 -0.688 + -1.615 0.602 0.258 + -1.898 -0.853 0.408 + -3.174 -1.280 0.352 + -4.245 -0.314 0.023 + -0.851 -1.899 0.668 + 0.570 -1.390 0.443 + 0.560 -0.271 -0.586 + 1.939 0.083 -1.106 + 2.779 -1.216 -1.221 + 3.487 -1.337 0.143 + 3.709 0.114 0.623 + 2.761 0.994 -0.191 + 1.980 2.020 0.575 + 0.598 1.607 1.067 + -0.183 0.948 -0.053 +A1=A[A@H]2A(=AA1)AA[A@@H]1[A@@H]3AAA[A@H]3AA[A@@H]21 + 3.568 -1.287 -0.789 + 2.291 -1.465 -0.403 + 1.649 -0.466 0.499 + 2.133 0.928 0.286 + 3.430 1.117 -0.028 + 4.269 -0.064 -0.328 + 1.287 2.165 0.395 + -0.203 1.856 0.554 + -0.484 0.558 -0.201 + -1.915 0.285 -0.523 + -2.889 1.471 -0.571 + -4.285 0.781 -0.534 + -4.033 -0.698 -0.148 + -2.610 -0.674 0.461 + -1.927 -2.010 0.537 + -0.431 -1.917 0.184 + 0.148 -0.581 0.606 +A1AA[A@H]2[A@H](A1)AA[A@@H]1[A@H]2AA[A@H]2AAA[A@H]12 + -4.261 0.146 -0.645 + -4.008 0.984 0.609 + -2.533 1.365 0.686 + -1.646 0.115 0.715 + -1.916 -0.742 -0.517 + -3.397 -1.113 -0.608 + -1.089 -2.024 -0.471 + 0.356 -1.746 -0.140 + 0.757 -0.643 0.788 + -0.179 0.564 0.703 + 0.081 1.436 -0.519 + 1.547 1.878 -0.617 + 2.415 0.637 -0.658 + 3.906 0.888 -0.585 + 4.495 -0.373 0.038 + 3.300 -1.204 0.589 + 2.174 -0.167 0.631 +A1=A[A@@H]2A(=AA1)AA[A@@H]1[A@@H]3AAA[A@H]3AA[A@H]21 + -3.664 1.324 -0.131 + -2.563 1.259 -0.859 + -1.668 0.065 -0.924 + -2.056 -1.012 0.047 + -3.171 -0.971 0.797 + -4.063 0.188 0.719 + -1.120 -2.148 0.171 + 0.322 -1.728 0.437 + 0.728 -0.753 -0.660 + 2.136 -0.242 -0.551 + 3.273 -1.244 -0.315 + 4.455 -0.299 0.053 + 3.838 1.054 0.403 + 2.366 0.747 0.606 + 1.421 1.918 0.495 + -0.022 1.388 0.452 + -0.211 0.456 -0.739 +A1AA[A@@H]2AA[A@@H]3[A@@H]4AAA[A@H]4AA[A@H]3[A@H]2A1 + 3.819 1.388 0.202 + 4.267 -0.040 0.250 + 3.441 -1.093 0.197 + 1.993 -0.947 0.163 + 1.291 -2.110 -0.519 + -0.236 -1.911 -0.469 + -0.524 -0.603 0.251 + -1.964 -0.318 0.525 + -2.960 -1.476 0.420 + -4.333 -0.777 0.236 + -4.031 0.740 0.098 + -2.570 0.740 -0.419 + -1.869 2.068 -0.273 + -0.377 1.872 0.044 + 0.117 0.553 -0.528 + 1.632 0.392 -0.482 + 2.299 1.515 0.307 +A1A[A@@H]2[A@H]3A=A[A@@H]([A@@H]2A1)[A@@H]1A[A@H]31 + 2.459 0.013 0.545 + 1.895 1.127 0.061 + 0.768 0.748 -0.875 + -0.552 1.310 -0.329 + -1.677 0.637 -1.107 + -1.677 -0.690 -1.071 + -0.553 -1.321 -0.258 + 0.779 -0.790 -0.851 + 1.908 -1.124 0.100 + -0.685 -0.742 1.176 + -1.977 0.019 1.479 + -0.685 0.810 1.135 +A1=A[A@H]2A(=AA1)AA[A@H]1[A@@H]3AAA[A@@H]3AA[A@H]21 + -3.664 -1.378 -0.028 + -2.386 -1.497 -0.344 + -1.463 -0.344 -0.568 + -2.061 0.981 -0.187 + -3.347 1.122 0.121 + -4.248 -0.038 0.149 + -1.190 2.215 -0.158 + 0.165 1.917 0.458 + 0.797 0.609 -0.039 + 2.077 0.429 0.791 + 3.114 1.454 0.251 + 3.693 0.757 -0.998 + 3.638 -0.758 -0.696 + 2.757 -0.920 0.542 + 1.825 -2.095 0.558 + 0.452 -1.907 -0.054 + -0.159 -0.547 0.203 +A1AA[A@H]2[A@H](A1)AA[A@H]1[A@H]2AA[A@H]2AAA[A@H]12 + -4.097 -0.094 0.989 + -3.678 -1.436 0.389 + -2.147 -1.523 0.307 + -1.657 -0.377 -0.577 + -2.027 0.947 0.095 + -3.547 1.064 0.146 + -1.383 2.089 -0.682 + 0.125 2.045 -0.430 + 0.563 0.628 0.016 + -0.155 -0.435 -0.821 + 0.351 -1.838 -0.491 + 1.879 -1.941 -0.607 + 2.467 -0.900 0.327 + 3.989 -0.826 0.387 + 4.312 0.680 0.601 + 2.951 1.429 0.581 + 2.054 0.488 -0.230 +A1A[A@@H]2[A@@H]3A=A[A@H]([A@@H]2A1)[A@H]1A[A@@H]31 + 2.633 0.007 0.261 + 1.994 1.130 -0.091 + 0.714 0.767 -0.811 + -0.479 1.313 -0.014 + -0.426 0.662 1.364 + -0.423 -0.666 1.366 + -0.472 -1.320 -0.010 + 0.718 -0.771 -0.808 + 2.003 -1.122 -0.088 + -1.759 -0.784 -0.692 + -2.739 0.014 0.212 + -1.764 0.769 -0.694 +A1A[A@H]2[A@@H](A1)[A@H]1A[A@@H]2[A@@H]2A=AA[A@H]12 + -3.100 0.038 0.446 + -2.494 -1.090 0.060 + -1.232 -0.750 -0.700 + -1.214 0.805 -0.684 + -2.468 1.160 0.081 + 0.009 1.172 0.180 + 0.002 -0.006 1.231 + -0.006 -1.162 0.171 + 1.234 -0.776 -0.690 + 2.482 -1.175 0.064 + 3.089 -0.091 0.449 + 2.442 1.097 0.059 + 1.252 0.777 -0.673 +a1aa2[A@H]3A=AA[A@@H]3AA3A[A@H]4AA=A[A@@H]4a(a1)a23 + -0.005 -2.968 0.106 + -1.172 -2.285 -0.204 + -1.169 -0.924 -0.267 + -2.333 -0.047 -0.547 + -3.721 -0.581 -0.557 + -4.540 0.345 -0.071 + -3.739 1.579 0.357 + -2.368 0.967 0.637 + -1.140 1.825 0.601 + -0.076 1.197 -0.195 + 1.175 1.961 -0.117 + 2.318 1.073 -0.546 + 3.746 1.602 -0.372 + 4.534 0.302 -0.206 + 3.745 -0.647 0.281 + 2.391 -0.073 0.516 + 1.172 -0.888 0.277 + 1.159 -2.261 0.353 + 0.017 -0.184 -0.051 +A1AA[A@@H]2[A@@H](A1)AA[A@]13AA[A@@H](AA[A@@H]23)A1 + 3.997 -0.277 0.193 + 3.306 -1.531 -0.322 + 1.877 -1.616 0.204 + 1.067 -0.409 -0.302 + 1.738 0.862 0.203 + 3.211 0.998 -0.104 + 0.929 2.083 -0.239 + -0.413 2.032 0.506 + -1.167 0.768 0.163 + -1.876 0.850 -1.193 + -3.171 0.065 -1.053 + -3.212 -0.448 0.380 + -2.469 -1.792 0.423 + -1.128 -1.667 -0.311 + -0.336 -0.503 0.293 + -2.354 0.585 1.159 +A1A[A@@H]2Aa3aaaa4A[A@H]5[AH2+]AA[A@]2([A@H]5A1)a34 + -0.656 2.655 -1.432 + 0.484 2.702 -0.441 + 0.280 1.896 0.826 + 1.592 1.365 1.199 + 1.771 0.187 0.562 + 2.925 -0.540 0.247 + 2.755 -1.701 -0.504 + 1.523 -2.136 -0.963 + 0.377 -1.419 -0.668 + -0.993 -1.753 -1.164 + -2.069 -0.827 -0.624 + -2.630 -1.327 0.655 + -1.592 -1.339 1.712 + -1.086 0.089 1.954 + -0.524 0.622 0.635 + -1.616 0.618 -0.419 + -1.089 1.218 -1.719 + 0.549 -0.318 0.139 +A1A[A@@H]2AA(=A1)AA[A@@H]1AA[A@H]3AA[A@@H]3[A@H]1A2 + 2.190 -1.314 1.713 + 1.688 -2.183 0.516 + 1.839 -1.483 -0.892 + 2.992 -0.451 -0.844 + 2.440 0.558 0.133 + 2.175 0.171 1.392 + 2.155 1.956 -0.359 + 0.735 2.380 -0.005 + -0.491 1.537 -0.436 + -1.724 2.091 0.430 + -3.078 1.318 0.293 + -2.741 -0.143 0.467 + -3.737 -1.121 0.338 + -2.618 -1.818 -0.209 + -1.865 -0.558 -0.695 + -0.450 -0.065 -0.431 + 0.483 -0.868 -1.419 +A1=A[A@H]2A(=AA1)AA[A@H]1[A@@H]3AAA[A@H]3AA[A@@H]21 + 3.555 -1.450 0.033 + 2.496 -1.332 0.822 + 1.640 -0.113 0.881 + 2.110 1.004 0.009 + 3.156 0.913 -0.799 + 3.944 -0.333 -0.847 + 1.324 2.297 0.104 + -0.111 1.949 -0.284 + -0.717 0.824 0.557 + -2.008 0.437 -0.150 + -3.241 1.261 0.272 + -4.441 0.373 -0.162 + -3.842 -1.004 -0.557 + -2.474 -0.996 0.156 + -1.475 -2.030 -0.286 + -0.082 -1.393 -0.443 + 0.167 -0.407 0.693 +A1=A[A@H]2A(=AA1)AA[A@@H]1[A@H]3AAA[A@H]3AA[A@@H]21 + 3.364 -1.380 -0.776 + 2.069 -1.460 -0.403 + 1.554 -0.374 0.500 + 2.034 0.971 0.076 + 3.333 1.081 -0.286 + 4.100 -0.195 -0.254 + 1.162 2.188 -0.028 + -0.154 1.962 0.718 + -0.743 0.629 0.236 + -2.199 0.529 0.698 + -3.022 1.469 -0.223 + -3.489 0.609 -1.413 + -2.972 -0.825 -1.150 + -2.777 -0.861 0.378 + -1.889 -1.999 0.821 + -0.462 -1.836 0.290 + 0.091 -0.506 0.815 +A1AA=A2AA[A@@H]3[A@@H]4AAA[A@@H]4AA[A@@H]3[A@@H]2A1 + -4.071 0.786 -0.313 + -3.957 -0.090 0.914 + -2.892 -1.095 0.928 + -1.862 -0.992 0.091 + -0.819 -2.094 0.096 + 0.575 -1.458 0.215 + 0.765 -0.438 -0.901 + 2.178 0.125 -0.959 + 3.189 -1.036 -0.822 + 3.984 -0.810 0.473 + 3.412 0.444 1.156 + 2.553 1.145 0.108 + 1.448 2.009 0.658 + 0.092 1.333 0.606 + -0.245 0.705 -0.726 + -1.666 0.176 -0.824 + -2.683 1.288 -0.701 +A1AAA2=AA[A@@H]3[A@@H]4AAA[A@@H]4AA[A@@H]3[A@@H]2A1 + 3.884 0.889 0.059 + 3.963 -0.407 -0.750 + 3.125 -1.490 -0.063 + 1.714 -0.953 0.101 + 0.723 -1.688 -0.315 + -0.714 -1.266 -0.208 + -0.861 -0.300 0.972 + -2.307 0.199 1.041 + -3.216 -1.048 0.834 + -3.139 -1.315 -0.685 + -2.768 0.028 -1.346 + -2.649 1.042 -0.201 + -1.629 2.121 -0.485 + -0.217 1.542 -0.567 + 0.104 0.864 0.770 + 1.544 0.379 0.771 + 2.443 1.402 0.071 +A1AA[A@H]2[A@H](A1)AA=A1[A@@H]2AA[A@@H]2AAA[A@@H]12 + -4.454 -0.152 -0.292 + -3.980 1.246 0.114 + -2.560 1.466 -0.409 + -1.618 0.420 0.195 + -2.095 -0.983 -0.178 + -3.525 -1.197 0.326 + -1.180 -2.008 0.505 + 0.246 -1.730 0.129 + 0.670 -0.556 -0.219 + -0.206 0.666 -0.311 + 0.420 1.876 0.388 + 1.905 2.050 0.025 + 2.615 0.769 0.396 + 4.126 0.719 0.236 + 4.445 -0.760 -0.105 + 3.075 -1.485 -0.228 + 2.117 -0.342 -0.571 +A1=A[A@H]2A(=AA1)AA[A@@H]1[A@@H]3AAA[A@H]3AA[A@H]21 + -3.758 -0.961 1.093 + -2.450 -1.243 0.967 + -1.671 -0.604 -0.155 + -2.122 0.797 -0.394 + -3.448 1.048 -0.406 + -4.354 0.016 0.150 + -1.214 1.961 -0.671 + 0.242 1.506 -0.813 + 0.522 0.511 0.303 + 1.960 0.242 0.598 + 2.908 1.421 0.836 + 4.309 0.749 0.760 + 4.094 -0.642 0.109 + 2.687 -0.534 -0.517 + 1.988 -1.844 -0.773 + 0.498 -1.607 -1.089 + -0.192 -0.817 0.002 +A1AA[A@@H]2[A@@H](A1)AA[A@@]13AA[A@H](AA[A@@H]23)A1 + 3.965 0.186 -0.180 + 3.289 1.515 0.126 + 1.884 1.542 -0.470 + 1.025 0.445 0.181 + 1.695 -0.903 -0.061 + 3.150 -1.002 0.332 + 0.841 -2.027 0.522 + -0.449 -2.097 -0.312 + -1.196 -0.781 -0.215 + -2.378 -0.759 -1.219 + -3.416 0.151 -0.587 + -2.933 0.469 0.819 + -2.110 1.761 0.783 + -1.102 1.738 -0.355 + -0.339 0.435 -0.504 + -1.927 -0.672 1.138 +A1AA[A@H]2[A@H](A1)AA[A@H]1A2=AA[A@@H]2AAA[A@@H]12 + 4.336 -0.181 0.382 + 3.908 1.261 0.514 + 2.397 1.329 0.780 + 1.679 0.524 -0.304 + 2.041 -0.953 -0.091 + 3.512 -1.164 -0.423 + 1.104 -1.822 -0.917 + -0.278 -1.828 -0.250 + -0.555 -0.510 0.450 + 0.174 0.654 -0.181 + -0.411 1.744 -0.578 + -1.899 1.992 -0.466 + -2.584 0.637 -0.517 + -4.086 0.640 -0.206 + -4.356 -0.714 0.494 + -2.972 -1.403 0.665 + -2.011 -0.205 0.647 +A1=A[A@H]2A(=AA1)AA[A@@H]1[A@H]3AAA[A@H]3AA[A@H]21 + 3.571 1.583 0.517 + 2.221 1.597 0.488 + 1.545 0.490 -0.270 + 2.181 -0.832 -0.006 + 3.534 -0.875 0.014 + 4.204 0.437 -0.195 + 1.427 -2.104 0.249 + -0.051 -1.928 -0.106 + -0.538 -0.638 0.567 + -2.043 -0.601 0.628 + -2.574 0.579 1.463 + -4.036 0.715 1.041 + -4.144 0.081 -0.359 + -2.713 -0.382 -0.740 + -2.068 0.767 -1.491 + -0.559 0.565 -1.605 + 0.043 0.546 -0.195 +A1AA=A2AA[A@H]3[A@@H]4AAA[A@@H]4AA[A@@H]3[A@@H]2A1 + -3.300 1.521 0.650 + -3.610 0.198 1.207 + -2.959 -0.953 0.693 + -2.046 -0.855 -0.242 + -1.425 -2.153 -0.856 + 0.082 -2.066 -0.697 + 0.620 -0.660 -0.383 + 2.160 -0.696 -0.543 + 2.755 -1.536 0.709 + 2.715 -0.505 1.820 + 3.150 0.891 1.180 + 2.783 0.688 -0.286 + 1.979 1.872 -0.997 + 0.505 1.790 -0.685 + -0.074 0.429 -1.065 + -1.552 0.464 -0.729 + -1.782 1.571 0.224 +A1AA=A2AA[A@@H]3[A@@H]4AAA[A@@H]4AA[A@@H]3[A@H]2A1 + 3.549 1.295 0.123 + 4.083 -0.029 -0.384 + 3.126 -1.149 -0.399 + 1.828 -0.903 -0.297 + 0.877 -2.067 -0.071 + 0.130 -1.768 1.230 + -0.600 -0.429 1.173 + -2.002 -0.573 0.663 + -2.151 -1.343 -0.650 + -3.310 -0.665 -1.417 + -3.942 0.329 -0.422 + -2.770 0.746 0.504 + -1.916 1.786 -0.207 + -0.573 2.000 0.464 + 0.230 0.729 0.690 + 1.215 0.458 -0.428 + 2.225 1.582 -0.570 +A1=A[A@H]2A(=AA1)AA[A@H]1[A@H]3AAA[A@H]3AA[A@@H]21 + -2.158 -2.033 -0.202 + -1.257 -1.388 -0.963 + -1.190 0.102 -0.969 + -1.668 0.733 0.293 + -2.588 0.111 1.053 + -3.062 -1.230 0.652 + -1.187 2.060 0.809 + -0.033 2.639 0.014 + 0.849 1.551 -0.585 + 1.624 0.770 0.435 + 0.773 -0.002 1.454 + 1.786 -0.989 2.086 + 2.895 -1.198 1.036 + 2.501 -0.340 -0.191 + 1.659 -1.180 -1.149 + 1.005 -0.302 -2.211 + 0.054 0.697 -1.562 +A1AA[A@H]2[A@H](A1)AA=A1[A@H]2AA[A@@H]2AAA[A@@H]12 + -4.287 -0.096 0.649 + -3.887 -1.285 -0.218 + -2.382 -1.532 -0.126 + -1.620 -0.304 -0.623 + -2.039 0.923 0.164 + -3.525 1.167 0.261 + -1.269 2.146 -0.351 + 0.174 1.884 0.015 + 0.655 0.674 -0.042 + -0.118 -0.521 -0.526 + 0.272 -1.749 0.279 + 1.767 -2.078 0.141 + 2.584 -0.881 -0.238 + 4.060 -0.849 0.191 + 4.444 0.647 0.027 + 3.111 1.441 -0.024 + 2.059 0.415 0.420 +A1AA=A2A=A[A@@H]3[A@@H]4AAA[A@H]4AA[A@H]3[A@@H]2A1 + 3.954 1.261 0.075 + 4.343 -0.160 -0.232 + 3.381 -1.177 -0.322 + 2.074 -0.956 -0.043 + 1.099 -2.028 -0.239 + -0.195 -1.867 0.068 + -0.653 -0.565 0.653 + -2.123 -0.302 0.556 + -3.026 -1.466 0.129 + -4.357 -0.758 -0.248 + -4.023 0.747 -0.421 + -2.485 0.787 -0.472 + -1.834 2.105 -0.160 + -0.423 1.918 0.427 + 0.163 0.574 0.038 + 1.629 0.407 0.442 + 2.476 1.479 -0.250 +A1AAAA=AA=AAAa2aaa3a(aaa4A[A@@H](AA=AAAAA1)Aa34)a2 + -0.256 3.124 0.697 + -0.112 3.124 -0.849 + -1.229 3.920 -1.616 + -2.414 3.076 -2.191 + -2.971 1.976 -1.300 + -4.268 1.856 -0.922 + -4.780 0.718 -0.133 + -4.130 0.086 0.864 + -4.654 -1.203 1.431 + -3.834 -2.337 1.527 + -2.554 -2.413 1.062 + -1.523 -2.845 1.930 + -0.159 -2.837 1.502 + 0.164 -2.342 0.214 + -0.900 -1.956 -0.682 + -0.603 -1.463 -1.993 + 0.714 -1.347 -2.430 + 1.705 -1.734 -1.520 + 3.011 -1.638 -1.799 + 3.831 -2.064 -0.683 + 4.656 -1.000 -0.206 + 4.047 0.035 0.408 + 4.731 1.108 0.835 + 4.037 2.191 1.651 + 2.853 2.923 0.952 + 1.947 3.626 1.968 + 0.600 4.191 1.459 + 2.803 -2.515 0.359 + 1.529 -2.228 -0.261 + -2.237 -2.031 -0.261 +A1AA=A2AA[A@@H]3[A@@H]4AAA[A@@H]4AA[A@H]3[A@@H]2A1 + -3.782 -1.401 -0.171 + -4.078 -0.139 -0.987 + -3.284 1.005 -0.424 + -2.167 0.843 0.224 + -1.449 2.078 0.740 + 0.007 2.019 0.270 + 0.640 0.700 0.724 + 2.118 0.708 0.418 + 2.415 0.980 -1.068 + 3.878 0.510 -1.236 + 4.147 -0.501 -0.106 + 2.818 -0.635 0.685 + 2.038 -1.784 0.041 + 0.590 -1.777 0.516 + -0.075 -0.473 0.059 + -1.543 -0.493 0.498 + -2.272 -1.639 -0.181 +A1AA=A2AA[A@@H]3[A@H]4AAA[A@@H]4AA[A@@H]3[A@@H]2A1 + -3.916 1.173 -0.479 + -3.961 0.403 0.821 + -3.132 -0.802 0.912 + -2.086 -0.945 0.107 + -1.288 -2.224 0.148 + 0.198 -2.017 0.088 + 0.745 -0.794 -0.624 + 2.043 -0.432 0.104 + 3.277 -1.196 -0.406 + 4.471 -0.301 0.017 + 3.866 1.050 0.484 + 2.453 1.035 -0.120 + 1.442 1.975 0.495 + 0.148 1.161 0.753 + -0.168 0.428 -0.539 + -1.617 0.124 -0.833 + -2.475 1.361 -0.928 +A1AAA2=AA[A@@H]3[A@@H]4AAA[A@@H]4AA[A@@H]3[A@H]2A1 + -3.468 1.162 0.824 + -3.891 -0.300 0.710 + -2.697 -1.225 0.971 + -1.589 -0.810 0.017 + -1.124 -1.686 -0.817 + -0.072 -1.388 -1.838 + 0.782 -0.192 -1.434 + 1.974 -0.602 -0.616 + 1.647 -1.451 0.613 + 2.605 -0.983 1.729 + 3.614 -0.031 1.061 + 2.848 0.567 -0.153 + 2.031 1.739 0.373 + 0.845 2.122 -0.482 + -0.036 0.956 -0.898 + -1.118 0.616 0.096 + -2.351 1.505 -0.155 +a1aa2[A@H]3A=AA[A@H]3AA3A[A@H]4AA=A[A@@H]4a(a1)a23 + 0.399 -2.810 -0.025 + 1.448 -2.000 0.380 + 1.269 -0.643 0.485 + 2.386 0.275 0.917 + 3.704 -0.405 0.585 + 4.144 -0.010 -0.583 + 3.185 0.989 -1.203 + 2.399 1.529 0.016 + 1.019 1.990 -0.397 + -0.048 1.318 0.332 + -1.360 1.940 0.135 + -2.431 0.937 0.497 + -3.889 1.307 0.201 + -4.517 -0.072 -0.008 + -3.594 -0.934 -0.415 + -2.297 -0.217 -0.550 + -1.013 -0.889 -0.228 + -0.829 -2.249 -0.328 + 0.032 -0.065 0.190 +A1AA=A2AA[A@@H]3[A@@H]4AAA[A@H]4AA[A@@H]3[A@@H]2A1 + -4.012 -0.906 0.502 + -4.017 -0.261 -0.889 + -3.066 0.904 -0.876 + -2.030 0.949 -0.093 + -1.127 2.173 -0.150 + 0.289 1.651 -0.454 + 0.713 0.700 0.655 + 2.132 0.225 0.565 + 3.250 1.260 0.404 + 4.475 0.370 0.041 + 3.903 -1.001 -0.405 + 2.404 -0.717 -0.624 + 1.488 -1.913 -0.562 + 0.027 -1.427 -0.513 + -0.198 -0.538 0.701 + -1.654 -0.133 0.875 + -2.579 -1.335 0.822 +A1AA[A@@H]2[A@@H](A1)AA[A@]13AA[A@@H](AA[A@H]23)A1 + -3.924 -0.280 -0.332 + -3.325 -1.459 0.436 + -1.841 -1.601 0.088 + -1.111 -0.312 0.464 + -1.704 0.856 -0.317 + -3.184 1.008 0.039 + -0.938 2.122 0.087 + 0.470 2.016 -0.488 + 1.194 0.767 -0.054 + 2.192 1.067 1.085 + 3.407 0.151 0.837 + 3.108 -0.628 -0.465 + 2.328 -1.898 -0.083 + 0.841 -1.681 -0.405 + 0.365 -0.432 0.327 + 2.123 0.303 -1.219 +A1=A[A@H]2A(=AA1)AA[A@H]1[A@@H]3AAA[A@H]3AA[A@H]21 + -3.712 -1.381 0.277 + -2.494 -1.519 -0.224 + -1.599 -0.378 -0.569 + -2.168 0.966 -0.222 + -3.387 1.128 0.274 + -4.250 -0.034 0.534 + -1.301 2.188 -0.456 + 0.053 1.948 0.220 + 0.663 0.643 -0.297 + 2.023 0.422 0.340 + 3.097 1.460 -0.004 + 4.420 0.691 0.259 + 4.085 -0.815 0.128 + 2.619 -0.867 -0.289 + 1.807 -2.037 0.233 + 0.378 -1.875 -0.308 + -0.233 -0.539 0.104 +A1A=[A+]A23([A+]=A1)([A+]=AAA=[A+]2)[A+]=AAA=[A+]3 + 2.645 -1.432 -0.022 + 2.168 -0.587 -1.166 + 1.106 -0.059 -1.196 + -0.116 -0.164 0.059 + 0.399 -1.720 0.683 + 1.498 -2.159 0.617 + -1.127 -1.032 -1.082 + -2.312 -0.994 -1.114 + -3.137 -0.175 -0.165 + -2.485 -0.118 1.185 + -1.310 -0.109 1.343 + -0.798 1.331 -0.554 + -0.232 2.372 -0.607 + 1.184 2.569 -0.150 + 1.492 1.677 1.016 + 1.021 0.597 1.156 +A1AA=A2AA[A@H]3[A@H]4AAA[A@@H]4AA[A@@H]3[A@@H]2A1 + 3.747 1.281 -0.383 + 4.144 -0.169 -0.505 + 3.217 -1.218 -0.086 + 2.033 -0.918 0.436 + 1.074 -2.008 0.851 + -0.214 -1.882 0.043 + -0.421 -0.459 -0.461 + -1.893 -0.218 -0.720 + -2.796 -1.450 -0.565 + -4.194 -0.832 -0.301 + -3.946 0.581 0.278 + -2.429 0.713 0.401 + -1.879 2.108 0.158 + -0.345 1.990 0.138 + 0.078 0.576 0.546 + 1.606 0.516 0.633 + 2.220 1.387 -0.464 +A1AAA2=AA[A@H]3[A@@H]4AA=A[A@H]4AA[A@@H]3[A@H]2A1 + 3.911 -1.310 0.013 + 4.419 0.116 -0.206 + 3.571 1.091 0.616 + 2.112 0.892 0.240 + 1.415 1.938 -0.096 + -0.030 1.864 -0.495 + -0.672 0.636 0.160 + -2.078 0.450 -0.379 + -3.121 1.491 0.052 + -4.415 0.679 -0.011 + -4.142 -0.624 0.153 + -2.675 -0.779 0.373 + -1.977 -2.006 -0.176 + -0.500 -1.899 0.240 + 0.139 -0.603 -0.247 + 1.562 -0.502 0.278 + 2.481 -1.434 -0.517 +A1AA[A@@H]2[A@H](A1)AA[A@]13AA[A@@H](AA[A@H]23)A1 + -3.492 0.379 0.762 + -2.798 1.664 0.319 + -1.297 1.397 0.189 + -1.036 0.333 -0.872 + -1.803 -0.952 -0.575 + -3.274 -0.741 -0.251 + -1.121 -1.737 0.549 + 0.297 -2.130 0.102 + 1.102 -0.855 -0.054 + 2.533 -1.152 -0.554 + 3.444 -0.158 0.196 + 2.498 0.771 0.978 + 1.919 1.876 0.103 + 1.261 1.384 -1.170 + 0.459 0.100 -1.038 + 1.308 -0.178 1.316 +A1AAA2=AA[A@H]3[A@H]4AAA[A@@H]4AA[A@@H]3[A@@H]2A1 + -3.285 0.641 1.331 + -4.296 0.175 0.286 + -3.669 -0.903 -0.606 + -2.159 -0.760 -0.512 + -1.430 -1.831 -0.426 + 0.073 -1.804 -0.305 + 0.445 -0.459 0.320 + 1.906 -0.273 0.586 + 2.774 -1.541 0.586 + 4.217 -0.996 0.410 + 4.079 0.495 0.005 + 2.615 0.606 -0.462 + 2.034 1.991 -0.529 + 0.525 1.975 -0.229 + -0.091 0.638 -0.611 + -1.612 0.646 -0.532 + -2.123 1.400 0.688 +A1AAA2=AA[A@@H]3[A@H]4AAA[A@@H]4AA[A@@H]3[A@H]2A1 + -3.760 1.011 0.558 + -4.046 -0.486 0.644 + -2.804 -1.230 1.148 + -1.656 -0.871 0.218 + -1.067 -1.828 -0.429 + -0.005 -1.584 -1.453 + 0.744 -0.289 -1.171 + 1.693 -0.412 -0.013 + 2.714 -1.549 -0.048 + 3.882 -1.042 0.834 + 3.585 0.450 1.146 + 2.587 0.850 0.043 + 1.722 2.047 0.355 + 0.542 2.162 -0.604 + -0.209 0.875 -0.913 + -1.320 0.585 0.069 + -2.600 1.310 -0.383 +A1AAA2=AA[A@@H]3[A@H]4AAA[A@@H]4AA[A@H]3[A@@H]2A1 + -3.923 1.295 0.013 + -4.419 -0.135 0.234 + -3.573 -1.103 -0.598 + -2.112 -0.895 -0.238 + -1.402 -1.937 0.084 + 0.047 -1.854 0.465 + 0.672 -0.617 -0.190 + 2.086 -0.429 0.328 + 3.089 -1.521 -0.060 + 4.458 -0.799 0.073 + 4.171 0.714 -0.086 + 2.679 0.812 -0.391 + 1.953 2.029 0.151 + 0.482 1.906 -0.278 + -0.148 0.601 0.243 + -1.572 0.504 -0.278 + -2.489 1.428 0.528 +A1AAA2=AA[A@@H]3[A@@H]4AAA[A@H]4AA[A@@H]3[A@H]2A1 + -3.267 -0.774 -1.340 + -4.318 -0.312 -0.334 + -3.650 -0.008 1.014 + -2.149 -0.025 0.772 + -1.401 -0.802 1.487 + 0.087 -0.924 1.284 + 0.436 -0.542 -0.148 + 1.901 -0.495 -0.448 + 2.766 -1.739 -0.210 + 4.208 -1.169 -0.376 + 4.078 0.377 -0.304 + 2.685 0.572 0.338 + 2.067 1.933 0.166 + 0.561 1.864 0.502 + -0.128 0.875 -0.421 + -1.635 0.854 -0.341 + -2.242 0.315 -1.643 +A1A[A@H]2[A@@H]3A=A[A@H]([A@H]2A1)[A@H]1A[A@@H]31 + -2.460 -0.136 0.524 + -1.896 1.068 0.364 + -0.768 0.959 -0.639 + 0.551 1.351 0.041 + 1.677 0.916 -0.890 + 1.678 -0.370 -1.218 + 0.553 -1.200 -0.610 + -0.775 -0.528 -1.032 + -1.905 -1.110 -0.210 + 0.684 -1.035 0.928 + 1.975 -0.386 1.428 + 0.683 0.470 1.312 +A1=A[A@H]2A(=AA1)AA[A@H]1[A@H]3AAA[A@H]3AA[A@H]21 + -3.446 1.530 -0.619 + -2.300 1.623 0.037 + -1.560 0.460 0.574 + -2.181 -0.870 0.259 + -3.332 -0.987 -0.389 + -4.054 0.209 -0.850 + -1.454 -2.127 0.700 + -0.009 -2.040 0.200 + 0.633 -0.742 0.698 + 2.097 -0.736 0.377 + 2.366 -0.929 -1.127 + 3.828 -0.453 -1.295 + 4.120 0.494 -0.116 + 2.804 0.591 0.701 + 2.016 1.771 0.123 + 0.573 1.743 0.617 + -0.100 0.463 0.109 +A1AAA2=AA[A@@H]3[A@@H]4AAA[A@@H]4AA[A@H]3[A@H]2A1 + -3.387 1.170 -0.884 + -4.217 0.493 0.206 + -3.684 -0.927 0.449 + -2.176 -0.868 0.270 + -1.539 -1.909 -0.163 + -0.059 -1.938 -0.398 + 0.465 -0.507 -0.590 + 1.971 -0.542 -0.712 + 2.638 -1.318 0.431 + 4.017 -0.661 0.639 + 4.114 0.489 -0.387 + 2.629 0.847 -0.688 + 2.121 1.650 0.514 + 0.598 1.740 0.479 + 0.008 0.331 0.606 + -1.513 0.441 0.606 + -1.985 1.508 -0.378 +A1AA=A2AA[A@@H]3[A@H]4AAA[A@@H]4AA[A@H]3[A@@H]2A1 + -3.954 -1.281 0.195 + -4.287 0.006 -0.535 + -3.398 1.146 -0.286 + -2.163 0.940 0.170 + -1.293 2.157 0.427 + 0.069 1.937 -0.235 + 0.672 0.626 0.278 + 2.052 0.428 -0.323 + 3.108 1.465 0.078 + 4.447 0.712 -0.164 + 4.117 -0.799 -0.080 + 2.639 -0.871 0.292 + 1.853 -2.033 -0.283 + 0.408 -1.895 0.222 + -0.202 -0.553 -0.172 + -1.598 -0.419 0.449 + -2.470 -1.565 -0.032 +A1AA=A2AA[A@@H]3[A@@H]4AAA[A@H]4AA[A@H]3[A@@H]2A1 + -3.968 -1.114 0.188 + -4.125 -0.055 -0.907 + -3.203 1.092 -0.607 + -2.100 0.959 0.067 + -1.244 2.194 0.294 + 0.200 1.892 -0.147 + 0.648 0.629 0.571 + 2.097 0.282 0.509 + 3.072 1.417 0.158 + 4.365 0.664 -0.261 + 3.963 -0.817 -0.466 + 2.425 -0.768 -0.571 + 1.729 -2.081 -0.310 + 0.456 -1.853 0.527 + -0.200 -0.556 0.077 + -1.614 -0.356 0.629 + -2.498 -1.528 0.250 +A1A=AA2=AA[A@@H]3[A@@H]4AAA[A@H]4AA[A@H]3[A@H]2A1 + 3.789 1.345 0.340 + 4.309 -0.054 0.224 + 3.546 -1.117 -0.026 + 2.097 -0.945 -0.252 + 1.315 -2.012 -0.189 + -0.186 -1.879 -0.323 + -0.538 -0.541 0.340 + -2.002 -0.325 0.525 + -2.952 -1.509 0.305 + -4.345 -0.820 0.228 + -4.075 0.694 0.037 + -2.597 0.743 -0.413 + -1.922 2.076 -0.247 + -0.407 1.927 -0.043 + 0.094 0.568 -0.498 + 1.604 0.452 -0.501 + 2.271 1.396 0.492 +A1AAA2=AA[A@@H]3[A@@H]4AAA[A@H]4AA[A@H]3[A@@H]2A1 + 3.904 1.319 -0.172 + 4.335 -0.120 -0.348 + 3.563 -1.188 0.399 + 2.083 -0.920 0.169 + 1.330 -1.928 -0.167 + -0.160 -1.808 -0.375 + -0.629 -0.624 0.470 + -2.102 -0.396 0.473 + -3.008 -1.525 -0.042 + -4.373 -0.794 -0.182 + -4.063 0.698 -0.242 + -2.554 0.781 -0.413 + -1.943 2.079 0.050 + -0.514 1.873 0.568 + 0.119 0.621 -0.019 + 1.593 0.492 0.351 + 2.419 1.439 -0.522 +a1aaa2[AH+]A[A@@H]3[A@@H]4AA[A@@H](A4)[A@@H]3a2a1 + 3.095 1.112 0.123 + 3.389 -0.133 -0.440 + 2.397 -1.084 -0.543 + 1.118 -0.793 -0.098 + 0.091 -1.765 -0.171 + -0.770 -1.761 1.050 + -1.478 -0.424 1.172 + -2.630 -0.351 0.124 + -1.974 -0.682 -1.232 + -1.104 0.556 -1.545 + -1.321 1.507 -0.328 + -2.821 1.196 0.015 + -0.597 0.785 0.854 + 0.803 0.450 0.446 + 1.803 1.394 0.572 +A1A=AA2=AA[A@H]3[A@@H]4AAA[A@H]4AA[A@@H]3[A@H]2A1 + 3.636 -1.061 -0.802 + 4.364 0.034 -0.061 + 3.620 1.016 0.469 + 2.156 0.873 0.264 + 1.452 1.914 -0.123 + -0.023 1.881 -0.379 + -0.655 0.634 0.249 + -2.051 0.448 -0.319 + -3.070 1.532 0.053 + -4.431 0.811 -0.144 + -4.147 -0.705 -0.004 + -2.667 -0.808 0.352 + -1.916 -2.009 -0.194 + -0.470 -1.899 0.275 + 0.182 -0.591 -0.164 + 1.553 -0.480 0.513 + 2.467 -1.591 0.014 +A1AA=A2AA[A@@H]3[A@@H]4AAA[A@H]4AA[A@@H]3[A@H]2A1 + 3.924 -0.815 -1.073 + 4.268 0.421 -0.284 + 3.252 1.092 0.524 + 2.052 0.555 0.695 + 0.966 1.288 1.446 + -0.140 1.598 0.440 + -0.451 0.422 -0.459 + -1.925 0.217 -0.685 + -2.805 1.462 -0.857 + -4.240 0.877 -0.711 + -4.084 -0.497 -0.009 + -2.626 -0.496 0.487 + -2.000 -1.855 0.690 + -0.507 -1.652 1.024 + 0.201 -0.901 -0.085 + 1.706 -0.790 0.106 + 2.409 -0.926 -1.250 +A1AA=A2AA[A@@H]3[A@H]4AAA[A@@H]4AA[A@@H]3[A@H]2A1 + -3.751 1.164 0.679 + -4.182 -0.245 0.322 + -3.132 -1.270 0.306 + -1.849 -0.922 0.256 + -0.816 -2.035 0.248 + 0.024 -1.849 -1.016 + 0.708 -0.487 -0.993 + 1.776 -0.413 0.067 + 2.885 -1.470 -0.011 + 4.070 -0.813 0.745 + 3.740 0.697 0.864 + 2.571 0.903 -0.106 + 1.660 2.075 0.140 + 0.408 2.024 -0.733 + -0.270 0.667 -0.851 + -1.358 0.494 0.200 + -2.485 1.478 -0.116 +A1AA=A2AA[A@H]3[A@@H]4AAA[A@@H]4AA[A@@H]3[A@H]2A1 + -3.856 1.269 0.381 + -4.224 -0.009 -0.346 + -3.310 -1.143 -0.169 + -2.051 -0.932 0.208 + -1.147 -2.140 0.375 + 0.109 -1.909 -0.472 + 0.785 -0.604 -0.041 + 2.090 -0.445 -0.824 + 3.095 -1.475 -0.231 + 3.629 -0.762 1.030 + 3.687 0.734 0.648 + 2.783 0.902 -0.571 + 1.845 2.079 -0.545 + 0.567 1.854 0.250 + -0.136 0.587 -0.249 + -1.473 0.425 0.480 + -2.391 1.569 0.076 +A1AA=A2AA[A@H]3[A@@H]4AAA[A@H]4AA[A@@H]3[A@@H]2A1 + 3.490 -1.478 0.726 + 3.953 -0.071 1.013 + 3.226 1.065 0.450 + 2.171 0.881 -0.336 + 1.419 2.063 -0.889 + -0.023 2.020 -0.400 + -0.467 0.608 -0.033 + -1.975 0.513 -0.198 + -2.794 1.438 0.722 + -4.181 0.741 0.767 + -3.930 -0.752 0.440 + -2.416 -0.887 0.305 + -1.922 -1.883 -0.730 + -0.389 -1.848 -0.682 + 0.172 -0.449 -0.935 + 1.686 -0.501 -0.688 + 1.980 -1.460 0.467 +A1AA=A2A=A[A@H]3[A@@H]4AAA[A@H]4AA[A@@H]3[A@H]2A1 + 3.874 1.173 -0.216 + 4.351 -0.059 0.064 + 3.462 -1.156 0.188 + 2.136 -0.981 -0.002 + 1.205 -2.095 0.172 + -0.107 -1.925 0.017 + -0.687 -0.589 -0.351 + -2.069 -0.415 0.248 + -3.133 -1.413 -0.221 + -4.462 -0.658 0.053 + -4.114 0.852 0.056 + -2.624 0.936 -0.280 + -1.823 2.045 0.371 + -0.369 1.910 -0.115 + 0.202 0.534 0.207 + 1.607 0.383 -0.379 + 2.546 1.450 0.191 +A1A[A@H]2[A@H]3A=A[A@@H]([A@H]2A1)[A@@H]1A[A@H]31 + -2.637 0.008 -0.268 + -2.007 -1.125 0.067 + -0.721 -0.784 0.788 + 0.478 -1.318 -0.007 + 0.441 -0.642 -1.373 + 0.442 0.686 -1.349 + 0.473 1.314 0.028 + -0.719 0.754 0.816 + -2.003 1.126 0.107 + 1.759 0.762 0.699 + 2.735 0.024 -0.219 + 1.758 -0.806 0.706 +a1aaa2a(a1)AA1=A[A@@H]3AA[AH+]4AA[A@]21[A@@H]4A3 + -4.049 0.004 -0.244 + -3.463 1.164 -0.708 + -2.089 1.364 -0.632 + -1.337 0.355 -0.074 + -1.913 -0.842 0.382 + -3.298 -1.027 0.311 + -0.930 -1.708 0.846 + 0.297 -1.260 0.448 + 1.369 -2.024 0.103 + 2.398 -1.394 -0.812 + 3.406 -0.591 -0.031 + 2.940 0.643 0.684 + 2.101 1.504 -0.173 + 1.263 2.239 0.850 + 0.476 1.040 1.459 + 0.121 0.213 0.197 + 1.065 0.716 -0.882 + 1.650 -0.402 -1.724 +A1A[A@@H]2A[A@H]3AAA[A@@]4(AA4)[A@@H]3A[A@@H]2A1 + -3.355 0.505 0.921 + -2.568 -0.594 0.918 + -2.124 -0.799 -0.453 + -0.956 -1.747 -0.567 + 0.300 -1.168 0.086 + 1.465 -2.143 -0.078 + 2.713 -1.579 0.603 + 3.127 -0.275 -0.086 + 1.946 0.699 -0.057 + 2.221 2.088 -0.226 + 1.867 1.692 1.101 + 0.635 0.152 -0.624 + -0.498 1.138 -0.356 + -1.813 0.627 -0.948 + -2.953 1.409 -0.228 +A1AA=A2AA[A@@H]3[A@@H]4AAA[A@H]4AA[A@H]3[A@H]2A1 + 3.697 -1.266 -0.626 + 3.836 0.160 -1.108 + 3.039 1.197 -0.448 + 2.063 0.888 0.400 + 1.283 2.007 1.057 + -0.202 1.863 0.687 + -0.386 0.539 -0.041 + -1.765 0.265 -0.550 + -2.700 1.483 -0.669 + -4.113 0.847 -0.730 + -3.941 -0.650 -0.354 + -2.572 -0.682 0.352 + -1.919 -2.024 0.498 + -0.394 -1.945 0.315 + 0.157 -0.615 0.798 + 1.689 -0.540 0.717 + 2.227 -1.526 -0.297 +A1AAA2=AA[A@H]3[A@@H]4AAA[A@H]4AA[A@@H]3[A@H]2A1 + 3.921 -1.297 -0.014 + 4.418 0.134 -0.228 + 3.571 1.099 0.607 + 2.111 0.893 0.242 + 1.405 1.937 -0.087 + -0.042 1.853 -0.477 + -0.672 0.621 0.182 + -2.086 0.434 -0.341 + -3.089 1.524 0.057 + -4.450 0.784 -0.053 + -4.151 -0.704 0.095 + -2.682 -0.803 0.382 + -1.961 -2.025 -0.153 + -0.490 -1.906 0.274 + 0.143 -0.612 -0.232 + 1.569 -0.505 0.279 + 2.486 -1.427 -0.530 +A1AAA2=AA[A@@H]3[A@H]4AAA[A@H]4AA[A@@H]3[A@H]2A1 + 3.646 1.612 -0.091 + 4.217 0.361 0.578 + 3.655 -0.891 -0.103 + 2.140 -0.799 -0.047 + 1.476 -1.792 0.467 + -0.023 -1.781 0.585 + -0.489 -0.332 0.724 + -1.993 -0.295 0.861 + -2.512 1.122 1.169 + -4.014 1.041 0.810 + -4.165 -0.122 -0.189 + -2.735 -0.676 -0.432 + -2.168 0.089 -1.630 + -0.657 -0.103 -1.734 + -0.007 0.466 -0.469 + 1.501 0.443 -0.594 + 2.127 1.657 0.096 +A1AA[A@H]2AA3AAa4a([aH]a5aaaaa45)[A@H]3A[A@H]2A1 + 5.303 1.596 0.456 + 5.654 0.411 -0.500 + 4.789 -0.806 -0.190 + 3.288 -0.532 -0.440 + 2.420 -1.569 0.298 + 0.965 -1.318 0.158 + 0.126 -2.482 -0.208 + -1.357 -2.279 0.255 + -1.817 -0.849 0.022 + -0.941 0.161 -0.283 + -1.683 1.318 -0.427 + -3.013 1.031 -0.202 + -4.150 1.863 -0.236 + -5.392 1.266 0.035 + -5.483 -0.126 0.320 + -4.327 -0.947 0.326 + -3.086 -0.341 0.072 + 0.562 -0.020 -0.434 + 1.392 1.088 0.195 + 2.908 0.943 -0.138 + 3.832 1.593 0.923 +A1AA=A2AA[A@H]3[A@H]4AAA[A@@H]4AA[A@H]3[A@@H]2A1 + -3.954 -0.936 -0.869 + -4.335 0.438 -0.341 + -3.233 1.116 0.404 + -2.058 0.615 0.621 + -1.002 1.384 1.378 + 0.170 1.634 0.435 + 0.478 0.455 -0.457 + 1.950 0.222 -0.679 + 2.857 1.451 -0.820 + 4.277 0.826 -0.701 + 4.099 -0.536 0.022 + 2.633 -0.535 0.476 + 1.968 -1.878 0.666 + 0.491 -1.620 1.024 + -0.193 -0.860 -0.103 + -1.689 -0.759 0.123 + -2.459 -1.017 -1.176 +A1AAA2=AA[A@H]3[A@H]4AAA[A@@H]4AA[A@@H]3[A@H]2A1 + 3.913 1.262 0.159 + 4.303 -0.153 0.589 + 3.579 -1.167 -0.302 + 2.086 -0.910 -0.186 + 1.321 -1.911 0.145 + -0.174 -1.805 0.309 + -0.643 -0.623 -0.535 + -2.116 -0.367 -0.510 + -3.027 -1.513 -0.048 + -4.340 -0.811 0.301 + -4.058 0.690 0.313 + -2.522 0.762 0.459 + -1.909 2.083 0.074 + -0.545 1.872 -0.609 + 0.124 0.618 -0.071 + 1.591 0.488 -0.451 + 2.418 1.485 0.363 +A1=A[A@H]2AA[A@@H]3Aa4aaaaa4[A@]43AAA(A1)[A@H]24 + -3.601 0.521 1.110 + -2.832 -0.483 1.607 + -1.422 -0.730 1.102 + -0.998 -2.238 0.976 + -0.507 -2.722 -0.451 + 0.478 -1.713 -1.122 + 1.848 -1.799 -0.595 + 2.252 -0.526 -0.010 + 3.451 -0.281 0.650 + 3.642 1.031 1.123 + 2.652 2.018 0.946 + 1.435 1.718 0.274 + 1.262 0.415 -0.202 + 0.057 -0.201 -0.957 + -0.312 0.626 -2.205 + -1.263 1.721 -1.651 + -1.714 1.293 -0.318 + -3.127 1.453 -0.003 + -1.306 -0.095 -0.276 +A1A[A@@H]2A[A@H](A1)a1aaa3Aa4aa5AAAAa5aa4Aa3a1A2 + 4.113 -0.886 1.849 + 4.154 -2.158 1.000 + 3.925 -1.824 -0.469 + 4.847 -0.825 -0.908 + 4.732 0.406 -0.181 + 5.115 0.127 1.282 + 3.284 0.840 -0.201 + 2.968 2.160 0.029 + 1.639 2.583 0.023 + 0.620 1.660 -0.216 + -0.792 2.086 -0.223 + -1.854 1.062 -0.176 + -3.174 1.414 0.096 + -4.171 0.432 0.139 + -5.579 0.886 0.429 + -6.444 -0.293 0.869 + -6.285 -1.418 -0.160 + -4.875 -1.989 -0.034 + -3.849 -0.886 -0.081 + -2.531 -1.248 -0.356 + -1.532 -0.289 -0.408 + -0.132 -0.668 -0.702 + 0.944 0.308 -0.453 + 2.282 -0.096 -0.449 + 2.590 -1.391 -0.702 +A1AAA2=AA[A@H]3[A@H]4AAA[A@@H]4AA[A@H]3[A@@H]2A1 + 3.321 0.340 1.469 + 4.269 0.275 0.370 + 3.659 0.353 -0.991 + 2.166 0.259 -0.718 + 1.324 1.210 -1.239 + -0.094 1.206 -1.047 + -0.448 0.482 0.265 + -1.880 0.404 0.550 + -2.798 1.664 0.506 + -4.254 1.096 0.527 + -4.053 -0.384 0.175 + -2.646 -0.538 -0.411 + -2.097 -1.934 -0.412 + -0.575 -1.849 -0.730 + 0.163 -0.890 0.222 + 1.632 -0.890 0.021 + 2.311 -0.802 1.446 +A1A=A[A@@H]2A[A@@H]3AA[A@H]([A@@H]2A1)[A@@]13AA1 + -2.636 1.039 0.378 + -2.752 -0.420 0.453 + -1.896 -1.183 -0.207 + -0.779 -0.666 -1.052 + 0.362 -1.505 -0.937 + 1.246 -1.251 0.160 + 0.396 -1.135 1.450 + -0.008 0.349 1.560 + 0.534 1.035 0.278 + -0.466 0.807 -0.861 + -1.737 1.633 -0.675 + 1.784 0.181 -0.022 + 2.888 0.555 -0.973 + 3.069 0.555 0.449 +A1A=A[A@@H]2A[A@H]3AA[A@@H]([A@@H]2A1)[A@@]13AA1 + 2.677 -1.354 -0.353 + 3.119 -0.099 0.341 + 2.362 0.931 0.543 + 0.921 1.008 0.119 + 0.091 0.838 1.269 + -1.317 0.770 0.980 + -1.627 1.900 -0.033 + -1.361 1.311 -1.431 + -0.876 -0.146 -1.194 + 0.640 -0.060 -0.938 + 1.148 -1.409 -0.423 + -1.524 -0.513 0.154 + -2.768 -1.369 0.262 + -1.479 -1.808 0.708 +a1aaa2[AH+]A[A@H]3[A@@H]4AA[A@@H](A4)[A@@H]3a2a1 + -2.742 -1.657 -0.061 + -3.451 -0.511 -0.433 + -2.853 0.726 -0.374 + -1.535 0.851 0.053 + -0.982 2.173 0.145 + 0.536 2.279 -0.001 + 1.118 0.927 -0.238 + 2.617 0.653 -0.330 + 2.619 -0.501 -1.406 + 1.808 -1.620 -0.708 + 1.620 -1.179 0.769 + 2.902 -0.228 0.949 + 0.578 -0.057 0.837 + -0.824 -0.313 0.418 + -1.415 -1.540 0.373 +A1AA=A2AA[A@H]3[A@@H]4AAA[A@H]4AA[A@@H]3[A@H]2A1 + 3.467 1.375 0.720 + 4.223 0.077 0.502 + 3.394 -1.120 0.250 + 2.183 -0.965 -0.263 + 1.317 -2.195 -0.480 + -0.026 -1.946 0.215 + -0.649 -0.649 -0.302 + -1.994 -0.418 0.362 + -3.068 -1.474 0.071 + -4.386 -0.690 0.312 + -4.055 0.787 0.128 + -2.607 0.855 -0.284 + -1.788 2.039 0.191 + -0.370 1.868 -0.376 + 0.253 0.544 0.055 + 1.601 0.360 -0.644 + 2.506 1.553 -0.455 +A1AA=A2AA[A@H]3[A@H]4AAA[A@@H]4AA[A@@H]3[A@H]2A1 + 3.921 1.188 0.005 + 4.084 -0.028 0.876 + 3.189 -1.159 0.615 + 2.056 -0.978 -0.062 + 1.190 -2.195 -0.329 + -0.274 -1.878 0.005 + -0.668 -0.608 -0.739 + -2.131 -0.257 -0.614 + -3.028 -1.405 -0.128 + -4.263 -0.671 0.455 + -3.789 0.752 0.834 + -2.292 0.783 0.522 + -1.763 2.127 0.057 + -0.428 1.876 -0.680 + 0.153 0.562 -0.170 + 1.612 0.363 -0.583 + 2.432 1.528 -0.064 +A1AAA2=AA[A@H]3[A@@H]4AAA[A@@H]4AA[A@H]3[A@H]2A1 + -3.687 -1.487 -0.409 + -4.241 -0.293 0.370 + -3.614 1.000 -0.161 + -2.103 0.864 -0.087 + -1.426 1.804 0.503 + 0.067 1.771 0.650 + 0.669 0.931 -0.483 + 2.166 0.822 -0.299 + 2.846 0.059 -1.452 + 4.220 -0.334 -0.861 + 4.056 -0.333 0.671 + 2.568 0.016 0.949 + 1.818 -1.314 1.037 + 0.306 -1.095 0.897 + 0.015 -0.449 -0.461 + -1.479 -0.356 -0.699 + -2.182 -1.608 -0.166 +A1AA=A2AA[A@@H]3[A@H]4AAA[A@H]4AA[A@@H]3[A@H]2A1 + -3.781 -1.208 -0.326 + -4.176 0.204 0.065 + -3.157 1.241 -0.127 + -1.871 0.911 -0.231 + -0.865 2.037 -0.386 + 0.173 1.882 0.728 + 0.855 0.521 0.604 + 1.709 0.451 -0.656 + 2.867 1.478 -0.475 + 3.878 0.756 0.439 + 3.632 -0.755 0.261 + 2.474 -0.879 -0.735 + 1.626 -2.105 -0.516 + 0.555 -1.937 0.522 + -0.142 -0.612 0.721 + -1.360 -0.498 -0.188 + -2.417 -1.489 0.299 +A1AAA2=AA[A@@H]3[A@H]4AAA[A@@H]4AA[A@H]3[A@H]2A1 + 3.191 -0.888 -1.394 + 4.217 -0.442 -0.353 + 3.756 0.874 0.290 + 2.240 0.812 0.385 + 1.549 1.905 0.322 + 0.049 1.939 0.350 + -0.511 0.572 -0.063 + -2.005 0.544 0.207 + -2.854 1.491 -0.648 + -4.265 0.846 -0.584 + -4.046 -0.653 -0.265 + -2.533 -0.845 -0.241 + -1.998 -1.860 0.752 + -0.470 -1.876 0.602 + 0.142 -0.496 0.831 + 1.636 -0.557 0.538 + 1.903 -1.368 -0.727 +A1AA=A2AA[A@@H]3[A@H]4AAA[A@H]4AA[A@H]3[A@@H]2A1 + 3.804 -1.244 -0.511 + 4.222 0.036 0.187 + 3.284 1.161 0.112 + 1.999 0.942 -0.164 + 1.082 2.147 -0.267 + -0.173 1.885 0.570 + -0.807 0.580 0.126 + -2.142 0.402 0.853 + -3.118 1.447 0.231 + -3.499 0.826 -1.132 + -3.296 -0.697 -0.989 + -2.819 -0.920 0.450 + -1.921 -2.127 0.586 + -0.550 -1.870 -0.002 + 0.136 -0.586 0.418 + 1.424 -0.422 -0.398 + 2.375 -1.559 -0.070 +A1AAA2=AA[A@@H]3[A@@H]4AAA[A@H]4AA[A@H]3[A@H]2A1 + 3.178 0.581 1.384 + 4.272 0.105 0.434 + 3.685 -0.830 -0.632 + 2.173 -0.715 -0.551 + 1.460 -1.797 -0.485 + -0.044 -1.790 -0.365 + -0.427 -0.463 0.290 + -1.884 -0.292 0.566 + -2.751 -1.560 0.595 + -4.196 -0.999 0.489 + -4.063 0.473 0.026 + -2.609 0.568 -0.490 + -2.058 1.971 -0.530 + -0.553 1.977 -0.212 + 0.087 0.660 -0.626 + 1.606 0.686 -0.560 + 2.124 1.425 0.667 +A1AAA2=AA[A@H]3[A@@H]4AAA[A@H]4AA[A@H]3[A@H]2A1 + -3.830 -1.347 -0.345 + -4.312 -0.116 0.423 + -3.637 1.138 -0.140 + -2.132 0.937 -0.079 + -1.408 1.853 0.488 + 0.072 1.764 0.661 + 0.711 0.821 -0.367 + 2.115 0.517 0.126 + 3.235 1.363 -0.505 + 4.504 0.528 -0.176 + 4.023 -0.855 0.251 + 2.577 -0.909 -0.222 + 1.732 -1.951 0.467 + 0.305 -1.415 0.688 + -0.072 -0.481 -0.451 + -1.557 -0.315 -0.665 + -2.327 -1.533 -0.154 +A1A[A@@H]2A[A@H]3AAA[A@@]4(AA4)[A@H]3A[A@@H]2A1 + -3.379 0.937 0.523 + -3.441 -0.342 0.094 + -2.068 -0.743 -0.283 + -1.306 -0.919 1.031 + 0.200 -0.877 0.816 + 0.642 -1.978 -0.146 + 2.168 -1.983 -0.253 + 2.647 -0.649 -0.834 + 2.109 0.496 0.025 + 2.769 1.758 -0.040 + 2.983 1.016 1.163 + 0.589 0.490 0.234 + -0.092 0.635 -1.128 + -1.590 0.521 -1.027 + -2.226 1.637 -0.178 +A1A[A@@H]2AA[A@@H]3[A@@H](AAa4aaaaa34)[A@@H]2A1 + -4.174 0.334 -1.025 + -4.133 0.258 0.512 + -2.663 -0.059 0.895 + -1.957 1.286 1.086 + -0.444 1.095 1.137 + 0.028 0.531 -0.209 + -0.621 -0.830 -0.425 + -0.053 -1.818 0.595 + 1.406 -2.097 0.236 + 2.160 -0.808 0.036 + 3.547 -0.863 0.062 + 4.299 0.285 -0.123 + 3.661 1.496 -0.347 + 2.284 1.547 -0.374 + 1.529 0.397 -0.180 + -2.124 -0.775 -0.356 + -2.743 0.022 -1.520 +A1AA=A2AA[A@H]3[A@H]4AAA[A@@H]4AA[A@H]3[A@H]2A1 + 4.011 0.907 -0.495 + 3.999 0.278 0.902 + 3.057 -0.894 0.889 + 2.030 -0.952 0.096 + 1.130 -2.177 0.147 + -0.288 -1.659 0.450 + -0.712 -0.704 -0.653 + -2.131 -0.224 -0.566 + -3.248 -1.260 -0.392 + -4.475 -0.364 -0.054 + -3.909 0.999 0.428 + -2.404 0.731 0.610 + -1.479 1.920 0.547 + -0.021 1.416 0.520 + 0.201 0.533 -0.699 + 1.655 0.125 -0.879 + 2.583 1.324 -0.851 +A1AAA2=AA[A@H]3[A@H]4AAA[A@H]4AA[A@@H]3[A@H]2A1 + -3.715 1.464 -0.421 + -4.298 0.057 -0.564 + -3.658 -0.869 0.475 + -2.149 -0.806 0.305 + -1.494 -1.923 0.187 + -0.006 -1.983 0.003 + 0.631 -0.731 0.619 + 2.125 -0.762 0.402 + 2.504 -0.931 -1.081 + 3.980 -0.470 -1.117 + 4.190 0.424 0.088 + 2.841 0.540 0.798 + 2.130 1.750 0.186 + 0.654 1.754 0.572 + -0.014 0.502 -0.009 + -1.503 0.547 0.289 + -2.218 1.438 -0.732 +A1AA=A2AA[A@H]3[A@@H]4AAA[A@H]4AA[A@H]3[A@H]2A1 + 3.880 -1.336 0.247 + 4.204 -0.145 -0.630 + 3.320 1.020 -0.551 + 2.152 0.950 0.087 + 1.328 2.217 0.200 + -0.079 1.912 -0.294 + -0.717 0.774 0.495 + -2.033 0.430 -0.194 + -3.197 1.375 0.145 + -4.458 0.529 -0.174 + -3.984 -0.938 -0.316 + -2.569 -0.932 0.291 + -1.674 -2.048 -0.204 + -0.289 -1.468 -0.541 + 0.129 -0.480 0.542 + 1.618 -0.310 0.680 + 2.368 -1.549 0.217 +A1AAA2=AA[A@@H]3[A@H]4AAA[A@H]4AA[A@H]3[A@H]2A1 + -2.874 -0.973 1.476 + -4.004 -0.572 0.530 + -3.658 0.763 -0.144 + -2.155 0.768 -0.371 + -1.507 1.889 -0.346 + -0.020 1.993 -0.501 + 0.643 0.647 -0.174 + 2.130 0.765 -0.528 + 2.794 1.559 0.630 + 3.286 0.512 1.647 + 2.945 -0.875 1.052 + 2.838 -0.598 -0.460 + 2.102 -1.689 -1.200 + 0.652 -1.783 -0.730 + -0.042 -0.441 -1.001 + -1.503 -0.571 -0.580 + -1.628 -1.395 0.700 +A1AA=A2AA[A@@H]3[A@H]4AAA[A@H]4AA[A@H]3[A@H]2A1 + -3.436 1.308 -0.522 + -3.259 0.133 -1.464 + -2.627 -1.064 -0.898 + -1.862 -0.959 0.187 + -1.248 -2.225 0.752 + 0.248 -2.008 0.964 + 0.677 -0.648 0.414 + 2.192 -0.506 0.595 + 2.851 -1.413 -0.487 + 2.705 -0.597 -1.790 + 2.584 0.882 -1.369 + 2.672 0.890 0.163 + 1.867 2.007 0.786 + 0.375 1.821 0.516 + -0.070 0.480 1.114 + -1.581 0.335 0.888 + -2.087 1.562 0.150 +A1A=A[A@H]2A[A@H]3AA[A@@H]([A@@H]2A1)[A@@]13AA1 + 3.094 0.699 0.668 + 3.154 -0.226 -0.506 + 2.113 -0.690 -1.126 + 0.717 -0.328 -0.727 + -0.211 -1.374 -1.002 + -1.554 -0.998 -0.623 + -1.835 -1.681 0.743 + -1.585 -0.594 1.804 + -0.751 0.499 1.096 + 0.674 0.034 0.769 + 1.674 1.183 0.965 + -1.492 0.503 -0.273 + -2.640 1.443 -0.571 + -1.364 1.536 -1.215 +A1A=A[A@@H]2A[A@H]3AA[A@@H]([A@H]2A1)[A@@]13AA1 + 3.043 1.167 -0.113 + 3.149 -0.214 -0.686 + 2.187 -1.089 -0.704 + 0.847 -0.811 -0.107 + -0.226 -1.459 -0.773 + -1.494 -1.214 -0.117 + -1.227 -1.369 1.403 + -0.748 0.008 1.901 + -0.733 0.939 0.660 + 0.614 0.701 -0.048 + 1.772 1.324 0.730 + -1.787 0.290 -0.263 + -3.187 0.844 -0.415 + -2.217 0.882 -1.469 +A1AA=A2AA[A@H]3[A@H]4AAA[A@H]4AA[A@@H]3[A@H]2A1 + 3.778 -1.411 -0.194 + 4.069 -0.150 -1.013 + 3.284 1.009 -0.408 + 2.166 0.850 0.239 + 1.444 2.087 0.744 + -0.008 2.023 0.263 + -0.645 0.709 0.726 + -2.124 0.721 0.413 + -2.403 0.971 -1.081 + -3.861 0.492 -1.264 + -4.142 -0.506 -0.124 + -2.823 -0.626 0.684 + -2.036 -1.786 0.068 + -0.590 -1.770 0.553 + 0.076 -0.472 0.079 + 1.549 -0.496 0.501 + 2.267 -1.644 -0.187 +A1AAA2=AA[A@H]3[A@H]4AAA[A@@H]4AA[A@H]3[A@H]2A1 + -3.918 -1.211 -0.251 + -4.272 0.037 0.555 + -3.550 1.255 -0.030 + -2.061 0.951 -0.055 + -1.260 1.782 0.541 + 0.222 1.536 0.662 + 0.689 0.714 -0.529 + 2.139 0.348 -0.521 + 3.193 1.436 -0.273 + 4.482 0.567 -0.161 + 4.023 -0.838 0.226 + 2.544 -0.692 0.539 + 1.713 -1.943 0.388 + 0.224 -1.562 0.467 + -0.132 -0.577 -0.636 + -1.617 -0.310 -0.735 + -2.419 -1.492 -0.187 +A1AA[A@H]2[A@H](A1)AA=A1A2=AA[A@@H]2AAA[A@@H]12 + -4.397 0.012 0.427 + -3.914 -1.314 -0.161 + -2.435 -1.522 0.178 + -1.620 -0.370 -0.408 + -2.097 0.949 0.206 + -3.569 1.164 -0.147 + -1.248 2.092 -0.354 + 0.196 1.859 0.005 + 0.688 0.638 0.126 + -0.156 -0.539 -0.131 + 0.342 -1.769 -0.073 + 1.811 -2.035 0.187 + 2.579 -0.836 -0.328 + 4.090 -0.835 -0.139 + 4.473 0.655 0.052 + 3.139 1.452 0.062 + 2.116 0.399 0.496 +A1A[A@@H]2A[A@H]3AAA[A@]4(AA4)[A@@H]3A[A@@H]2A1 + 3.329 0.502 -0.965 + 2.541 -0.597 -0.963 + 2.129 -0.825 0.415 + 0.954 -1.767 0.518 + -0.301 -1.165 -0.113 + -1.472 -2.136 0.035 + -2.720 -1.548 -0.625 + -3.121 -0.258 0.098 + -1.934 0.709 0.084 + -1.862 1.666 -0.970 + -2.219 2.192 0.311 + -0.623 0.139 0.629 + 0.504 1.116 0.393 + 1.832 0.592 0.943 + 2.956 1.385 0.210 +A1A=A[A@H]2A[A@H]3AA[A@@H]([A@H]2A1)[A@@]13AA1 + 2.844 1.038 0.278 + 2.808 -0.455 0.297 + 1.896 -1.166 -0.284 + 0.774 -0.583 -1.072 + -0.377 -1.413 -1.073 + -1.285 -1.253 0.022 + -0.470 -1.306 1.340 + -0.126 0.158 1.672 + -0.529 0.990 0.437 + 0.470 0.863 -0.712 + 1.741 1.677 -0.539 + -1.792 0.204 -0.010 + -3.176 0.557 0.505 + -2.784 0.694 -0.865 +A1A[A@@H]2AA[A@H]3[A@@H](AAa4aaaaa34)[A@@H]2A1 + -3.979 -0.827 -0.815 + -3.456 0.601 -1.077 + -2.771 0.999 0.240 + -1.820 2.154 0.090 + -0.380 1.828 -0.276 + 0.131 0.662 0.571 + -0.771 -0.525 0.219 + -0.147 -1.811 0.755 + 1.058 -2.098 -0.150 + 1.977 -0.902 -0.133 + 3.265 -1.106 -0.605 + 4.191 -0.079 -0.586 + 3.826 1.144 -0.050 + 2.544 1.333 0.437 + 1.576 0.350 0.304 + -2.164 -0.295 0.798 + -3.081 -1.428 0.278 +A1A=A[A@H]2A[A@@H]3AA[A@H]([A@H]2A1)[A@@]13AA1 + 2.593 1.364 -0.269 + 3.138 0.135 0.317 + 2.375 -0.939 0.474 + 0.935 -0.980 0.080 + 0.129 -0.828 1.248 + -1.287 -0.796 0.986 + -1.583 -1.935 -0.021 + -1.366 -1.324 -1.421 + -0.908 0.142 -1.199 + 0.615 0.088 -0.963 + 1.091 1.453 -0.453 + -1.543 0.479 0.162 + -1.484 1.869 0.761 + -2.701 1.272 0.297 +A1A[A@@H]2AA[A@@H]3[A@H](AAa4aaaaa34)[A@@H]2A1 + -4.062 -0.365 -0.979 + -4.146 0.569 0.242 + -2.724 0.606 0.863 + -1.991 1.780 0.212 + -0.495 1.701 0.403 + 0.006 0.405 -0.237 + -0.617 -0.767 0.514 + -0.028 -2.059 -0.054 + 1.446 -2.135 0.406 + 2.166 -0.845 0.113 + 3.554 -0.860 0.147 + 4.277 0.297 -0.089 + 3.608 1.482 -0.362 + 2.230 1.494 -0.401 + 1.506 0.332 -0.169 + -2.121 -0.741 0.422 + -2.610 -0.894 -1.030 +A1AA=A2AA[A@H]3[A@H]4AAA[A@H]4AA[A@H]3[A@H]2A1 + 4.035 0.749 -0.206 + 3.835 -0.143 0.998 + 2.768 -1.145 0.925 + 1.786 -1.004 0.041 + 0.728 -2.087 -0.051 + -0.656 -1.438 0.066 + -0.808 -0.345 -0.987 + -2.215 0.239 -0.991 + -3.216 -0.939 -0.843 + -3.463 -1.057 0.673 + -3.277 0.364 1.244 + -2.555 1.174 0.170 + -1.434 2.058 0.656 + -0.092 1.356 0.593 + 0.234 0.756 -0.753 + 1.642 0.191 -0.849 + 2.686 1.271 -0.686 +A1AA[A@H]2[A@H](A1)AAA1=A2AA[A@@H]2AAA[A@@H]12 + 4.389 -0.062 -0.432 + 3.854 -1.346 0.187 + 2.372 -1.526 -0.140 + 1.584 -0.354 0.444 + 2.107 0.955 -0.109 + 3.600 1.170 0.008 + 1.279 2.098 0.475 + -0.122 1.977 -0.124 + -0.623 0.556 -0.148 + 0.113 -0.501 0.090 + -0.407 -1.916 0.070 + -1.901 -2.062 -0.215 + -2.606 -0.840 0.345 + -4.116 -0.753 0.112 + -4.411 0.765 -0.005 + -3.036 1.480 -0.082 + -2.075 0.359 -0.475 +A1AAA2=AA[A@H]3[A@H]4AAA[A@H]4AA[A@H]3[A@H]2A1 + 3.882 0.895 -0.056 + 3.964 -0.400 0.755 + 3.130 -1.485 0.069 + 1.715 -0.959 -0.110 + 0.728 -1.689 0.318 + -0.710 -1.269 0.209 + -0.860 -0.306 -0.973 + -2.307 0.189 -1.043 + -3.214 -1.058 -0.822 + -3.142 -1.289 0.703 + -2.774 0.044 1.330 + -2.651 1.034 0.196 + -1.629 2.110 0.483 + -0.222 1.543 0.558 + 0.105 0.859 -0.774 + 1.545 0.378 -0.771 + 2.440 1.405 -0.070 +A1A[A@@H]2AA[A@@H]3[A@@H](AAa4aaaaa34)[A@H]2A1 + 4.465 -0.654 0.205 + 4.075 0.792 -0.198 + 2.573 0.695 -0.527 + 1.793 1.981 -0.385 + 0.297 1.676 -0.505 + -0.183 0.656 0.521 + 0.657 -0.623 0.505 + 0.233 -1.515 -0.655 + -1.161 -2.065 -0.319 + -2.095 -0.903 -0.091 + -3.453 -1.125 -0.269 + -4.359 -0.090 -0.106 + -3.899 1.176 0.223 + -2.548 1.390 0.400 + -1.639 0.347 0.263 + 2.113 -0.301 0.557 + 3.131 -1.436 0.383 +A1A[A@H]2AA[A@@H]3[A@@H](AAa4aaaaa34)[A@@H]2A1 + 3.518 0.580 1.357 + 3.131 -0.891 1.241 + 2.208 -0.982 0.062 + 1.116 -2.032 0.126 + 0.325 -1.944 -1.189 + -0.237 -0.547 -1.417 + 0.838 0.539 -1.320 + 0.153 1.906 -1.424 + -0.666 2.135 -0.155 + -1.571 0.961 0.111 + -2.643 1.153 0.972 + -3.504 0.109 1.265 + -3.292 -1.136 0.692 + -2.229 -1.323 -0.165 + -1.365 -0.275 -0.462 + 1.512 0.406 0.035 + 2.706 1.340 0.272 +A1A=A[A@H]2A[A@@H]3AA[A@H]([A@H]2A1)[A@]13AA1 + -2.603 1.361 0.281 + -3.151 0.142 -0.322 + -2.390 -0.932 -0.493 + -0.941 -0.980 -0.104 + -0.133 -0.799 -1.268 + 1.282 -0.765 -1.002 + 1.581 -1.922 -0.016 + 1.347 -1.353 1.397 + 0.893 0.117 1.197 + -0.629 0.071 0.959 + -1.102 1.444 0.467 + 1.530 0.495 -0.153 + 2.796 1.319 -0.260 + 1.514 1.803 -0.680 +A1A[A@H]2AA[A@H]3[A@@H](AAa4aaaaa34)[A@@H]2A1 + 4.456 -0.691 0.092 + 4.099 0.812 0.205 + 2.588 0.856 0.400 + 1.856 2.046 -0.178 + 0.356 1.867 0.126 + -0.152 0.548 -0.439 + 0.660 -0.640 0.092 + 0.079 -1.924 -0.502 + -1.295 -2.161 0.123 + -2.141 -0.915 0.072 + -3.505 -1.054 0.286 + -4.338 0.051 0.264 + -3.804 1.309 0.026 + -2.450 1.446 -0.191 + -1.615 0.336 -0.176 + 2.096 -0.421 -0.339 + 3.110 -1.465 0.140 +A1A[A@@H]2A[AH2+][A@@]3(AAa4aaaaa34)[A@@H]2A1 + -2.400 1.837 -0.315 + -3.289 0.892 0.069 + -2.730 -0.467 -0.288 + -2.410 -1.243 1.007 + -1.038 -0.845 1.328 + -0.330 -0.751 0.063 + 0.145 -2.102 -0.397 + 1.482 -2.016 -0.535 + 1.963 -0.744 -0.218 + 3.258 -0.233 -0.227 + 3.489 1.081 0.132 + 2.436 1.899 0.502 + 1.146 1.398 0.514 + 0.912 0.089 0.157 + -1.345 -0.150 -0.917 + -1.281 1.360 -0.872 +a1aaa2A[A@@]3(A=Aa4a(aaa5aaaaa45)A3)[AH+]a2a1 + 5.600 0.631 0.091 + 5.150 1.246 -1.059 + 3.860 1.039 -1.535 + 3.051 0.189 -0.808 + 1.626 -0.231 -1.052 + 1.219 -0.855 0.300 + 0.353 -2.059 0.070 + -0.975 -1.924 0.053 + -1.539 -0.579 0.274 + -0.722 0.415 0.809 + -1.226 1.696 1.030 + -2.518 2.002 0.731 + -3.374 1.026 0.190 + -4.711 1.325 -0.123 + -5.514 0.357 -0.645 + -5.030 -0.929 -0.874 + -3.739 -1.253 -0.583 + -2.883 -0.283 -0.044 + 0.568 0.113 1.112 + 2.509 -1.262 0.884 + 3.500 -0.448 0.355 + 4.795 -0.224 0.827 +A1A[A@@H]2AA[A@@H]3[A@H](AAa4aaaaa34)[A@H]2A1 + 4.455 0.684 0.109 + 4.095 -0.819 0.215 + 2.582 -0.857 0.402 + 1.851 -2.045 -0.187 + 0.350 -1.864 0.109 + -0.152 -0.541 -0.453 + 0.657 0.654 0.070 + 0.081 1.924 -0.509 + -1.295 2.162 0.112 + -2.140 0.916 0.064 + -3.502 1.053 0.293 + -4.332 -0.055 0.284 + -3.799 -1.313 0.043 + -2.446 -1.447 -0.189 + -1.614 -0.335 -0.183 + 2.098 0.422 -0.335 + 3.112 1.462 0.154 +A1A[A@@H]2AA[A@H]3[A@H](AAa4aaaaa34)[A@@H]2A1 + 2.130 0.085 2.207 + 3.075 0.834 1.251 + 2.561 0.550 -0.184 + 1.577 1.664 -0.544 + 0.801 1.320 -1.809 + -0.001 0.042 -1.608 + 0.908 -1.102 -1.195 + 0.087 -2.367 -0.969 + -0.985 -2.193 0.090 + -1.583 -0.817 0.138 + -2.636 -0.608 1.021 + -3.226 0.638 1.133 + -2.766 1.688 0.351 + -1.726 1.477 -0.530 + -1.130 0.229 -0.638 + 1.813 -0.789 -0.034 + 1.099 -0.653 1.319 +A1A[A@@H]2AA[A@H]3[A@@H](AAa4aaaaa34)[A@H]2A1 + -4.390 0.747 -0.088 + -4.080 -0.772 -0.032 + -2.565 -0.840 -0.316 + -1.869 -2.088 0.152 + -0.345 -1.916 0.172 + 0.113 -0.562 -0.319 + -0.604 0.596 0.369 + -0.196 1.880 -0.355 + 1.262 2.168 0.014 + 2.110 0.925 -0.004 + 3.484 1.087 0.133 + 4.330 -0.007 0.120 + 3.805 -1.283 -0.028 + 2.441 -1.447 -0.162 + 1.599 -0.349 -0.153 + -2.072 0.380 0.490 + -3.023 1.482 0.007 +A1A[A@H]2AA[A@@H]3[A@@H](AAa4aaaaa34)[A@H]2A1 + -3.511 -1.203 0.536 + -2.924 0.051 1.224 + -2.717 1.036 0.058 + -1.763 2.153 0.408 + -0.364 1.613 0.701 + 0.154 0.895 -0.552 + -0.760 -0.281 -0.862 + -0.659 -1.300 0.275 + 0.722 -1.952 0.210 + 1.804 -0.909 0.103 + 3.106 -1.307 0.381 + 4.155 -0.412 0.278 + 3.900 0.912 -0.099 + 2.592 1.303 -0.371 + 1.551 0.396 -0.266 + -2.207 0.140 -1.083 + -3.079 -1.136 -0.941 +A1A[A@H]2AA[A@@H]3[A@H](AAa4aaaaa34)[A@@H]2A1 + -4.388 0.743 0.079 + -4.063 -0.776 0.023 + -2.558 -0.802 0.394 + -1.866 -2.100 0.065 + -0.396 -1.870 -0.327 + 0.119 -0.577 0.272 + -0.602 0.618 -0.360 + -0.192 1.859 0.427 + 1.259 2.162 0.029 + 2.111 0.919 0.023 + 3.486 1.091 -0.089 + 4.335 -0.002 -0.101 + 3.812 -1.283 -0.005 + 2.447 -1.455 0.103 + 1.600 -0.362 0.122 + -2.060 0.356 -0.495 + -3.044 1.479 -0.159 +a1aaa2AA[A@@H]3[A@@H]4AA[A@@H](A4)[A@@H]3a2a1 + -3.091 -1.107 0.124 + -3.390 0.144 -0.424 + -2.395 1.092 -0.534 + -1.115 0.799 -0.092 + -0.071 1.743 -0.175 + 0.781 1.763 1.031 + 1.484 0.425 1.171 + 2.639 0.355 0.127 + 1.957 0.677 -1.237 + 1.078 -0.559 -1.538 + 1.307 -1.504 -0.324 + 2.810 -1.202 0.004 + 0.597 -0.784 0.867 + -0.799 -0.447 0.443 + -1.795 -1.397 0.555 +a1aaa2a(a1)AA[A@@]12[AH2+]AAa2a3aaaaa3[aH]a12 + 4.107 -1.842 0.620 + 3.234 -1.609 1.663 + 2.174 -0.719 1.535 + 2.036 -0.080 0.321 + 2.915 -0.308 -0.745 + 3.975 -1.204 -0.604 + 2.550 0.459 -1.841 + 1.458 1.211 -1.591 + 1.038 0.920 -0.167 + 1.090 2.150 0.645 + 0.003 3.074 0.258 + -1.347 2.505 0.713 + -1.433 1.071 0.255 + -2.587 0.209 0.146 + -3.947 0.401 0.413 + -4.781 -0.666 0.190 + -4.311 -1.882 -0.279 + -2.972 -2.100 -0.553 + -2.101 -1.035 -0.336 + -0.751 -0.909 -0.499 + -0.357 0.352 -0.144 +A1AA[A@@]23AA[AH2+][A@H](Aa4aaaaa34)[A@@H]2A1 + -1.901 -2.254 1.121 + -1.088 -2.621 -0.101 + -1.087 -1.658 -1.267 + -0.765 -0.269 -0.765 + -0.962 0.738 -1.909 + -0.526 2.141 -1.380 + -1.389 2.519 -0.234 + -1.271 1.534 0.862 + 0.111 1.487 1.483 + 1.073 0.634 0.701 + 2.416 0.684 1.056 + 3.345 -0.099 0.404 + 2.939 -0.945 -0.618 + 1.602 -0.989 -0.979 + 0.674 -0.197 -0.324 + -1.679 0.133 0.394 + -1.500 -0.843 1.561 +A1AAA2=AA=A3[A@@H]4AAA[A@H]4AA[A@@H]3[A@H]2A1 + 3.999 -1.138 -0.335 + 4.393 0.339 -0.280 + 3.524 1.060 0.755 + 2.066 0.818 0.406 + 1.257 1.861 0.320 + -0.158 1.685 -0.019 + -0.646 0.486 -0.268 + -2.098 0.305 -0.611 + -3.006 1.519 -0.400 + -4.409 0.861 -0.208 + -4.154 -0.592 0.272 + -2.648 -0.690 0.451 + -1.978 -2.023 0.216 + -0.493 -1.868 0.586 + 0.180 -0.767 -0.232 + 1.615 -0.588 0.174 + 2.556 -1.269 -0.826 +A1A[A@@H]2A[AH2+][A@]3(AAa4aaaaa34)[A@@H]2A1 + -3.076 1.124 -0.896 + -3.589 0.005 -0.372 + -2.498 -1.035 -0.243 + -2.191 -1.262 1.253 + -0.729 -1.224 1.324 + -0.299 -0.188 0.402 + -0.385 1.176 1.031 + 0.852 1.706 0.976 + 1.769 0.843 0.373 + 3.130 0.993 0.121 + 3.838 -0.019 -0.497 + 3.200 -1.190 -0.870 + 1.848 -1.346 -0.623 + 1.139 -0.339 -0.008 + -1.243 -0.307 -0.800 + -1.769 1.060 -1.174 +A1A[A@@H]2AA[A@H]3[A@H](AAa4aaaaa34)[A@H]2A1 + 3.443 -0.591 1.422 + 3.074 0.908 1.292 + 2.179 0.998 0.060 + 1.081 2.043 0.098 + 0.314 1.944 -1.231 + -0.243 0.544 -1.454 + 0.843 -0.533 -1.348 + 0.186 -1.913 -1.467 + -0.644 -2.143 -0.185 + -1.541 -0.968 0.104 + -2.587 -1.158 0.996 + -3.443 -0.116 1.309 + -3.251 1.128 0.726 + -2.212 1.314 -0.161 + -1.354 0.268 -0.477 + 1.490 -0.393 0.018 + 2.668 -1.332 0.298 +a1aaa2a(a1)A[A@]1(AAa3aaaaa13)A1A=AA[A@@H]21 + 3.862 -1.961 0.711 + 4.471 -0.816 0.230 + 3.696 0.224 -0.245 + 2.316 0.127 -0.240 + 1.697 -1.011 0.254 + 2.487 -2.059 0.725 + 0.348 -1.161 0.337 + -0.510 -0.248 -0.342 + -0.714 -0.679 -1.776 + -2.039 -0.878 -1.942 + -2.751 -0.627 -0.778 + -4.123 -0.716 -0.543 + -4.570 -0.406 0.732 + -3.704 -0.014 1.733 + -2.335 0.079 1.512 + -1.882 -0.234 0.247 + 0.117 1.071 -0.287 + -0.341 2.266 0.240 + 0.582 3.162 0.368 + 1.894 2.612 -0.154 + 1.499 1.270 -0.783 +A1AAA2=AA=A3[A@@H]4AAA[A@H]4AA[A@H]3[A@H]2A1 + 3.715 1.333 0.512 + 4.260 -0.070 0.383 + 3.638 -1.022 -0.624 + 2.136 -0.891 -0.435 + 1.391 -1.944 -0.165 + -0.018 -1.763 0.221 + -0.598 -0.589 0.100 + -2.004 -0.323 0.556 + -2.964 -1.509 0.392 + -4.353 -0.827 0.275 + -4.092 0.611 -0.234 + -2.586 0.694 -0.463 + -1.945 2.043 -0.260 + -0.452 1.876 0.044 + 0.094 0.584 -0.564 + 1.588 0.509 -0.451 + 2.190 1.286 0.713 +a1aaa2a(a1)[aH]a1a2a2AAAa2a2a3aaaaa3[aH+]a12 + -5.302 1.269 0.014 + -5.227 -0.115 -0.003 + -4.001 -0.744 -0.007 + -2.833 0.018 0.006 + -2.908 1.419 0.024 + -4.156 2.034 0.027 + -1.621 1.923 0.034 + -0.701 0.892 0.023 + -1.401 -0.325 0.012 + -0.703 -1.539 -0.005 + -1.108 -2.956 -0.022 + 0.001 -3.719 -0.028 + 1.108 -2.956 -0.017 + 0.703 -1.539 -0.001 + 1.400 -0.324 0.015 + 2.832 0.020 0.024 + 4.000 -0.741 0.019 + 5.226 -0.111 0.028 + 5.300 1.273 0.046 + 4.153 2.037 0.052 + 2.905 1.421 0.041 + 1.631 1.879 -0.309 + 0.699 0.893 0.028 +a1aaa2A[A@]3(A=Aa4a(aaa5aaaaa45)A3)[AH+]a2a1 + 5.590 -0.643 0.076 + 5.129 -1.263 -1.068 + 3.839 -1.050 -1.539 + 3.040 -0.189 -0.812 + 1.616 0.236 -1.049 + 1.218 0.861 0.309 + 0.353 2.066 0.075 + -0.975 1.929 0.058 + -1.536 0.584 0.283 + -0.721 -0.405 0.828 + -1.224 -1.685 1.057 + -2.514 -1.995 0.753 + -3.367 -1.025 0.197 + -4.700 -1.329 -0.126 + -5.500 -0.369 -0.666 + -5.016 0.916 -0.903 + -3.730 1.246 -0.600 + -2.877 0.283 -0.043 + 0.569 -0.099 1.132 + 2.513 1.266 0.876 + 3.496 0.445 0.349 + 4.796 0.224 0.809 +A1A[A@H]2AA[A@H]3[A@H](AAa4aaaaa34)[A@@H]2A1 + 4.468 -0.633 -0.275 + 4.074 0.798 0.173 + 2.582 0.676 0.538 + 1.788 1.959 0.452 + 0.297 1.632 0.604 + -0.179 0.658 -0.470 + 0.652 -0.628 -0.484 + 0.241 -1.517 0.681 + -1.166 -2.052 0.378 + -2.096 -0.893 0.123 + -3.456 -1.106 0.291 + -4.361 -0.081 0.072 + -3.899 1.169 -0.316 + -2.547 1.378 -0.478 + -1.638 0.348 -0.261 + 2.104 -0.292 -0.563 + 3.138 -1.418 -0.465 +[AH-]1A=[A+][Ti]2([A+]=A1)[A+]=A[AH-]A=[A+]2 + 3.214 0.017 -0.150 + 2.590 -1.210 -0.029 + 1.287 -1.386 0.166 + 0.000 -0.003 0.015 + 1.291 1.376 0.166 + 2.590 1.205 -0.029 + -1.288 1.379 -0.137 + -2.592 1.206 0.015 + -3.219 0.017 0.106 + -2.592 -1.211 0.010 + -1.283 -1.389 -0.135 +A1AA[A@]23AA[AH2+][A@@H](Aa4aaaaa34)[A@H]2A1 + -1.820 -2.299 -1.074 + -0.888 -2.676 0.079 + -1.083 -1.691 1.234 + -0.774 -0.277 0.758 + -1.000 0.726 1.899 + -0.583 2.111 1.389 + -1.440 2.487 0.238 + -1.304 1.510 -0.865 + 0.075 1.483 -1.501 + 1.050 0.652 -0.713 + 2.393 0.728 -1.062 + 3.338 -0.018 -0.390 + 2.947 -0.856 0.644 + 1.609 -0.929 0.997 + 0.665 -0.172 0.323 + -1.693 0.104 -0.405 + -1.493 -0.884 -1.555 +a1aaa2AA[A@H]3[A@@H]4AA[A@@H](A4)[A@@H]3a2a1 + -2.700 -1.659 -0.049 + -3.397 -0.550 -0.477 + -2.814 0.717 -0.427 + -1.507 0.875 0.071 + -0.963 2.141 0.160 + 0.495 2.279 -0.008 + 1.097 0.941 -0.207 + 2.584 0.654 -0.370 + 2.540 -0.526 -1.441 + 1.746 -1.627 -0.697 + 1.624 -1.166 0.781 + 2.914 -0.249 0.882 + 0.591 -0.037 0.896 + -0.816 -0.283 0.469 + -1.401 -1.517 0.422 +A1A[A@H]2AA[A@@H]3[A@H](AAa4aaaaa34)[A@H]2A1 + -3.350 0.822 -1.320 + -3.132 -0.698 -1.178 + -2.810 -0.942 0.302 + -1.883 -2.117 0.509 + -0.489 -1.846 -0.059 + 0.066 -0.598 0.630 + -0.816 0.589 0.259 + -0.186 1.860 0.832 + 1.098 2.150 0.056 + 1.963 0.921 -0.041 + 3.290 1.093 -0.409 + 4.136 0.004 -0.523 + 3.653 -1.271 -0.268 + 2.339 -1.440 0.100 + 1.490 -0.348 0.218 + -2.229 0.393 0.807 + -3.140 1.428 0.085 +A1AA[A@@H]2[A@@H]([AH2+]1)Aa1a[aH]a3aaaa2a13 + -3.807 -0.269 0.559 + -3.583 1.101 -0.084 + -2.130 1.530 0.138 + -1.195 0.471 -0.453 + -1.490 -0.884 0.193 + -2.899 -1.249 -0.074 + -0.588 -2.018 -0.317 + 0.845 -1.594 -0.118 + 2.004 -2.212 0.048 + 3.026 -1.286 0.193 + 2.532 -0.019 0.120 + 3.032 1.280 0.194 + 2.115 2.313 0.057 + 0.749 2.127 -0.149 + 0.231 0.873 -0.227 + 1.154 -0.165 -0.083 +a1aaa2a(a1)AA[A@]12[AH2+]AAa2a3aaaaa3[aH]a12 + -4.096 1.846 -0.637 + -3.216 1.609 -1.673 + -2.161 0.714 -1.537 + -2.033 0.079 -0.320 + -2.915 0.314 0.741 + -3.970 1.215 0.591 + -2.558 -0.449 1.842 + -1.466 -1.206 1.599 + -1.040 -0.923 0.176 + -1.095 -2.155 -0.633 + -0.002 -3.076 -0.253 + 1.343 -2.504 -0.720 + 1.430 -1.072 -0.257 + 2.584 -0.209 -0.150 + 3.941 -0.395 -0.433 + 4.775 0.671 -0.206 + 4.308 1.881 0.282 + 2.972 2.093 0.573 + 2.100 1.029 0.350 + 0.752 0.900 0.521 + 0.356 -0.357 0.154 +A1A[A@@H]2A[AH2+][A@@]3(AAa4aaaaa34)[A@H]2A1 + 3.360 -0.720 1.223 + 3.613 0.472 0.580 + 2.510 0.604 -0.343 + 1.829 1.607 -1.183 + 0.663 0.788 -1.643 + 0.263 -0.087 -0.528 + 0.140 -1.516 -0.989 + -1.137 -1.886 -0.774 + -1.895 -0.857 -0.211 + -3.235 -0.817 0.167 + -3.768 0.333 0.712 + -2.977 1.454 0.888 + -1.645 1.422 0.515 + -1.109 0.276 -0.030 + 1.319 0.068 0.553 + 2.067 -1.137 1.063 +A1A[A@H]2AA[A@H]3[A@@H](AAa4aaaaa34)[A@H]2A1 + 4.057 0.373 0.988 + 4.151 -0.559 -0.234 + 2.731 -0.603 -0.860 + 2.000 -1.780 -0.213 + 0.505 -1.708 -0.410 + -0.005 -0.414 0.227 + 0.617 0.762 -0.519 + 0.020 2.055 0.036 + -1.443 2.133 -0.397 + -2.166 0.842 -0.113 + -3.554 0.864 -0.145 + -4.286 -0.284 0.091 + -3.618 -1.483 0.367 + -2.226 -1.497 0.403 + -1.505 -0.338 0.167 + 2.120 0.742 -0.421 + 2.603 0.897 1.034 +A1A[A@@H]2A[AH2+][A@]3(AAa4aaaaa34)[A@H]2A1 + 2.807 1.185 -1.294 + 3.211 0.971 -0.001 + 2.049 0.373 0.664 + 1.943 -0.603 1.787 + 0.716 -1.389 1.470 + 0.252 -0.999 0.115 + -0.373 -2.171 -0.592 + -1.649 -1.827 -0.855 + -1.953 -0.542 -0.397 + -3.137 0.190 -0.460 + -3.195 1.461 0.073 + -2.082 2.017 0.674 + -0.902 1.298 0.741 + -0.839 0.029 0.210 + 1.500 -0.498 -0.536 + 1.654 0.510 -1.603 +A1A[A@@H]2A[A@@H]3AAAA[A@]43A[A@H]4[A@H]2A1 + 3.690 0.092 -0.072 + 2.870 1.180 -0.071 + 1.535 0.674 -0.293 + 0.365 1.548 0.105 + -0.919 0.867 -0.372 + -2.131 1.627 0.113 + -3.411 0.860 -0.214 + -3.397 -0.434 0.595 + -2.255 -1.329 0.191 + -0.952 -0.631 -0.182 + -0.117 -1.374 -1.106 + 0.321 -1.394 0.247 + 1.502 -0.553 0.667 + 2.894 -1.127 0.387 +A1AA[A@H]2AAA3=A4AAA[A@@H]4AA[A@H]3[A@H]2A1 + 2.985 1.010 1.542 + 3.781 -0.171 1.033 + 3.745 -0.476 -0.448 + 2.282 -0.535 -0.898 + 1.589 -1.721 -0.224 + 0.155 -1.839 -0.753 + -0.541 -0.510 -0.544 + -1.694 -0.477 0.057 + -2.565 -1.641 0.468 + -3.914 -1.045 0.929 + -3.941 0.367 0.283 + -2.460 0.792 0.399 + -2.106 1.831 -0.666 + -0.587 2.014 -0.657 + 0.140 0.738 -1.034 + 1.577 0.765 -0.505 + 1.554 0.899 1.019 +A1=AA[A@@H]2A[A@@H]3Aa4aaaaa4A=A3A[A@@H]2A1 + -4.213 0.026 -1.272 + -4.550 0.904 -0.272 + -3.846 0.918 1.051 + -2.492 0.263 0.987 + -1.484 1.147 0.259 + -0.083 0.603 0.495 + 0.920 1.308 -0.416 + 2.291 0.708 -0.244 + 3.416 1.512 -0.323 + 4.682 0.955 -0.178 + 4.828 -0.400 0.044 + 3.710 -1.216 0.130 + 2.432 -0.660 -0.009 + 1.231 -1.510 0.112 + -0.039 -0.882 0.252 + -1.146 -1.649 0.159 + -2.542 -1.107 0.309 + -3.116 -0.921 -1.083 +A1A[A@@H]2A[A+]3A=Aa4aaaaa4[A@@H]3[A@@H]2A1 + -2.372 -1.675 -0.949 + -3.320 -0.788 -0.611 + -2.729 0.199 0.402 + -2.103 1.366 -0.388 + -0.870 1.648 0.394 + 0.174 2.530 -0.270 + 1.458 2.142 -0.399 + 1.812 0.725 -0.187 + 3.028 0.224 -0.656 + 3.353 -1.099 -0.444 + 2.480 -1.933 0.232 + 1.271 -1.446 0.700 + 0.935 -0.129 0.494 + -0.375 0.429 0.985 + -1.494 -0.606 0.910 + -1.248 -1.583 -0.219 +A1A[A@@H]2A[A@H]3AAAA[A@]43A[A@H]4[A@@H]2A1 + 2.910 -0.390 -1.186 + 2.039 -1.231 -0.605 + 1.720 -0.745 0.734 + 0.333 -1.199 1.234 + -0.689 -0.896 0.138 + -2.081 -1.402 0.518 + -3.076 -0.984 -0.568 + -3.156 0.540 -0.656 + -1.802 1.112 -1.035 + -0.753 0.626 -0.033 + -0.592 1.383 1.132 + 0.502 1.436 0.213 + 1.806 0.780 0.626 + 2.842 0.964 -0.511 +A1A[A@H]2AA[A@H]3[A@H](AAa4aaaaa34)[A@H]2A1 + -4.173 -0.332 -1.030 + -4.133 -0.259 0.508 + -2.664 0.059 0.892 + -1.962 -1.286 1.098 + -0.445 -1.095 1.137 + 0.028 -0.532 -0.208 + -0.620 0.829 -0.425 + -0.053 1.816 0.598 + 1.405 2.096 0.240 + 2.160 0.807 0.037 + 3.547 0.863 0.064 + 4.300 -0.283 -0.130 + 3.662 -1.495 -0.351 + 2.285 -1.548 -0.373 + 1.530 -0.398 -0.177 + -2.124 0.775 -0.358 + -2.742 -0.019 -1.523 +A1A[A@@H]2[A@@H](A1)A1A=AA2[A@H]2AAA[A@H]12 + -2.809 1.276 0.125 + -2.200 0.902 -1.041 + -1.398 -0.331 -0.724 + -1.105 0.008 0.752 + -2.316 0.639 1.241 + 0.043 -0.767 1.319 + 0.126 -2.079 0.503 + 0.104 -2.052 -0.824 + -0.046 -0.581 -1.373 + 1.223 -0.058 -0.788 + 1.883 1.271 -0.996 + 2.819 1.296 0.022 + 2.539 0.388 1.033 + 1.137 0.092 0.755 +A1A[A@H]2A[AH2+][A@]3(AAa4aaaaa34)[A@@H]2A1 + 3.246 -0.938 -1.225 + 3.650 0.198 -0.568 + 2.546 0.531 0.300 + 1.999 1.680 1.046 + 0.653 1.163 1.451 + 0.267 0.089 0.514 + 0.212 -1.240 1.217 + -1.049 -1.695 1.089 + -1.857 -0.811 0.371 + -3.201 -0.891 0.014 + -3.789 0.126 -0.708 + -3.051 1.233 -1.084 + -1.715 1.321 -0.734 + -1.124 0.307 -0.014 + 1.309 0.108 -0.593 + 1.910 -1.184 -1.080 +A1AA[A@@H]2[A@H]([AH2+]1)Aa1a[aH]a3aaaa2a13 + 2.878 0.335 1.313 + 2.713 -1.083 0.760 + 2.539 -1.014 -0.759 + 1.330 -0.135 -1.088 + 1.529 1.255 -0.480 + 1.669 1.121 0.987 + 0.368 2.218 -0.772 + -0.901 1.564 -0.283 + -2.083 1.984 0.142 + -2.880 0.903 0.488 + -2.207 -0.265 0.292 + -2.453 -1.627 0.457 + -1.429 -2.496 0.107 + -0.192 -2.089 -0.392 + 0.078 -0.769 -0.565 + -0.953 0.104 -0.207 +A1AA[A@H]2[A@@H]([AH2+]1)Aa1a[aH]a3aaaa2a13 + 3.619 -0.401 0.335 + 3.268 0.962 0.937 + 1.747 1.090 1.049 + 1.124 0.906 -0.338 + 1.536 -0.456 -0.900 + 3.009 -0.504 -1.007 + 1.038 -1.641 -0.061 + -0.460 -1.513 0.073 + -1.470 -2.345 0.275 + -2.667 -1.647 0.302 + -2.447 -0.317 0.113 + -3.212 0.846 0.033 + -2.522 2.048 -0.207 + -1.135 2.136 -0.324 + -0.368 1.018 -0.246 + -1.060 -0.183 -0.030 +A1A[A@H]2A[AH2+][A@@]3(AAa4aaaaa34)[A@H]2A1 + -3.096 1.117 0.897 + -3.596 -0.004 0.366 + -2.496 -1.034 0.236 + -2.186 -1.258 -1.259 + -0.723 -1.222 -1.325 + -0.295 -0.187 -0.399 + -0.383 1.176 -1.030 + 0.854 1.707 -0.974 + 1.772 0.843 -0.373 + 3.135 0.993 -0.122 + 3.842 -0.018 0.498 + 3.204 -1.186 0.874 + 1.853 -1.344 0.626 + 1.143 -0.339 0.007 + -1.241 -0.312 0.801 + -1.789 1.064 1.177 +A1A[A@@H]2AA[A@@H]3Aa4aaaa4A[A@@H]3[A@H]2A1 + 2.453 2.077 -0.940 + 3.144 0.752 -1.253 + 2.520 -0.215 -0.244 + 2.210 -1.613 -0.737 + 1.471 -2.349 0.395 + 0.183 -1.607 0.774 + -0.718 -1.574 -0.474 + -1.794 -0.566 -0.273 + -3.311 -0.343 -1.165 + -3.892 1.022 -0.260 + -2.929 1.197 0.624 + -1.849 0.419 0.658 + -0.720 0.581 1.666 + 0.514 -0.159 1.176 + 1.152 0.500 -0.020 + 1.560 1.881 0.072 +A1A[A@@H]2[A@H](A1)A1A=AA2[A@H]2AAA[A@H]12 + -3.124 0.076 0.054 + -2.466 -1.073 0.246 + -1.120 -0.771 0.853 + -1.032 0.777 0.841 + -2.436 1.172 0.383 + -0.079 1.281 -0.276 + -0.518 0.500 -1.571 + -0.378 -0.813 -1.427 + 0.009 -1.330 -0.058 + 1.243 -0.686 0.536 + 2.624 -1.099 0.105 + 3.378 0.045 0.201 + 2.615 1.191 0.228 + 1.285 0.725 -0.114 +A1=AA[A@H]2A=A3Aa4aaaaa4A[A@@H]3A[A@@H]2A1 + -4.902 0.578 -0.455 + -4.825 -0.794 -0.472 + -3.571 -1.470 -0.114 + -2.503 -0.620 0.539 + -1.175 -1.305 0.519 + -0.025 -0.678 0.236 + 1.190 -1.423 0.286 + 2.464 -0.709 0.061 + 3.628 -1.415 -0.263 + 4.813 -0.723 -0.470 + 4.839 0.653 -0.354 + 3.688 1.354 -0.032 + 2.502 0.682 0.175 + 1.249 1.442 0.522 + 0.041 0.778 -0.132 + -1.243 1.503 0.273 + -2.430 0.694 -0.250 + -3.741 1.452 -0.068 +A1A[A@H]2A[A+]3[A@H](A=Aa4aaaaa34)[A@H]2A1 + -3.668 -0.343 -1.049 + -3.314 -1.313 -0.199 + -2.370 -0.754 0.838 + -0.968 -1.389 0.647 + -0.139 -0.172 0.742 + -0.739 0.813 -0.057 + -0.064 2.122 0.223 + 1.280 2.101 0.266 + 1.953 0.801 0.033 + 3.260 0.730 -0.428 + 3.850 -0.504 -0.626 + 3.146 -1.667 -0.369 + 1.841 -1.612 0.086 + 1.235 -0.388 0.291 + -2.197 0.734 0.402 + -3.110 0.846 -0.799 +A1AA[A@H]2[A@H]([AH2+]1)Aa1a[aH]a3aaaa2a13 + 3.794 0.271 -0.577 + 3.584 -1.093 0.084 + 2.132 -1.532 -0.119 + 1.196 -0.472 0.468 + 1.478 0.877 -0.194 + 2.886 1.253 0.054 + 0.591 2.017 0.330 + -0.842 1.594 0.128 + -2.000 2.212 -0.047 + -3.021 1.286 -0.196 + -2.527 0.019 -0.125 + -3.027 -1.280 -0.207 + -2.111 -2.314 -0.067 + -0.746 -2.128 0.149 + -0.229 -0.874 0.236 + -1.152 0.164 0.090 +a1aaa2AA[A@H]3[A@H]4AA[A@H](A4)[A@@H]3a2a1 + 2.916 -1.507 0.175 + 3.611 -0.311 0.201 + 2.950 0.884 0.014 + 1.574 0.907 -0.201 + 0.950 2.146 -0.399 + -0.639 2.397 0.065 + -1.089 0.769 0.653 + -2.525 0.354 0.847 + -3.245 0.183 -0.512 + -2.682 -1.116 -1.145 + -1.476 -1.475 -0.192 + -2.186 -1.178 1.185 + -0.588 -0.237 -0.434 + 0.882 -0.314 -0.216 + 1.548 -1.501 -0.034 +A1A[A@@H]2[A@@H](A1)[A@@H]1A=A[A@H]2A21AA2 + 2.870 -0.344 0.008 + 2.109 -0.050 1.115 + 0.726 -0.525 0.767 + 0.833 -0.023 -0.733 + 2.094 -0.595 -1.113 + -0.577 0.237 -1.175 + -0.610 1.733 -0.703 + -0.503 1.696 0.619 + -0.533 0.269 1.138 + -1.427 -0.329 0.002 + -2.918 -0.395 0.036 + -2.067 -1.676 0.037 +A1A[A@@H]2A[A+]3A=Aa4aaaaa4[A@H]3[A@@H]2A1 + 3.693 -0.892 0.367 + 3.554 -0.355 -0.854 + 2.089 -0.024 -1.073 + 1.835 1.431 -0.626 + 0.749 1.425 0.397 + -0.364 2.438 0.220 + -1.662 2.078 0.227 + -2.020 0.652 0.077 + -3.323 0.288 -0.270 + -3.651 -1.045 -0.398 + -2.695 -2.023 -0.184 + -1.401 -1.671 0.157 + -1.060 -0.345 0.286 + 0.345 0.064 0.647 + 1.374 -0.886 0.032 + 2.534 -1.135 0.997 +A1=AA[A@@H]2A[A@@H]3Aa4aaaaa4A=A3A[A@H]2A1 + 4.907 1.108 -0.518 + 5.230 -0.157 -0.093 + 4.190 -1.175 0.282 + 2.863 -0.508 0.632 + 1.760 -1.540 0.861 + -0.433 -1.370 0.237 + -1.607 -1.571 -0.717 + -2.736 -0.645 -0.363 + -4.020 -0.968 -0.760 + -5.081 -0.129 -0.460 + -4.873 1.044 0.239 + -3.593 1.388 0.647 + -2.516 0.539 0.346 + -1.157 0.903 0.781 + -0.008 0.101 0.205 + 1.115 1.037 -0.182 + 2.456 0.427 -0.518 + 3.501 1.518 -0.621 +A1A[A@H]2[A@@H](A1)A1A=AA2[A@H]2AAA[A@H]12 + -3.124 0.076 0.054 + -2.436 1.172 0.383 + -1.032 0.777 0.841 + -1.120 -0.771 0.853 + -2.466 -1.073 0.246 + 0.009 -1.330 -0.058 + -0.378 -0.813 -1.427 + -0.518 0.500 -1.571 + -0.079 1.281 -0.276 + 1.285 0.725 -0.114 + 2.615 1.191 0.228 + 3.378 0.045 0.201 + 2.624 -1.099 0.105 + 1.243 -0.686 0.536 +A1A[A@@H]2AA[A@H]3Aa4aaaa4A[A@@H]3[A@H]2A1 + -3.658 1.573 -0.094 + -4.022 0.092 -0.167 + -2.674 -0.590 -0.421 + -2.422 -1.875 0.349 + -0.983 -2.304 0.033 + 0.053 -1.235 0.380 + 1.412 -1.669 -0.203 + 2.359 -0.538 -0.083 + 4.124 -0.523 -0.248 + 4.345 1.182 0.010 + 3.113 1.595 0.187 + 2.073 0.771 0.151 + 0.631 1.211 0.354 + -0.312 0.139 -0.205 + -1.730 0.471 0.212 + -2.311 1.705 -0.260 +A1=AA[A@H]2A[A@@H]3Aa4aaaaa4A=A3A[A@@H]2A1 + 4.810 -0.708 0.540 + 4.846 0.660 0.425 + 3.673 1.457 -0.060 + 2.359 0.697 0.132 + 1.241 1.469 -0.561 + -0.061 0.714 -0.627 + -1.109 1.411 0.241 + -2.426 0.684 0.165 + -3.609 1.391 0.215 + -4.822 0.726 0.186 + -4.862 -0.658 0.107 + -3.675 -1.385 0.054 + -2.451 -0.709 0.071 + -1.181 -1.457 -0.016 + 0.020 -0.740 -0.299 + 1.180 -1.420 -0.255 + 2.481 -0.693 -0.520 + 3.587 -1.439 0.200 +A1AAA2(A1)AA[A@@]13AAA[A@@H](AA1)[A@@H]3A2 + 3.581 0.653 -0.672 + 3.805 -0.752 -0.061 + 2.600 -0.974 0.699 + 1.591 -0.106 0.162 + 2.157 0.637 -0.932 + 1.125 0.864 1.245 + -0.051 1.727 0.758 + -1.155 0.782 0.331 + -1.424 -0.167 1.369 + -2.501 -1.064 1.094 + -2.259 -1.762 -0.249 + -1.960 -0.675 -1.299 + -2.941 0.472 -1.026 + -2.366 1.340 -0.146 + -0.626 -0.011 -0.902 + 0.431 -0.964 -0.371 +A1A[A@H]2A[AH2+][A@]3(AAa4aaaaa34)[A@H]2A1 + 2.423 -1.831 0.298 + 3.296 -0.880 -0.055 + 2.728 0.477 0.295 + 2.407 1.245 -1.004 + 1.037 0.838 -1.327 + 0.328 0.748 -0.062 + -0.147 2.102 0.391 + -1.485 2.016 0.528 + -1.965 0.743 0.216 + -3.261 0.232 0.225 + -3.492 -1.081 -0.128 + -2.440 -1.902 -0.491 + -1.150 -1.402 -0.503 + -0.914 -0.091 -0.153 + 1.343 0.154 0.921 + 1.295 -1.372 0.852 +A1AAA2(AA1)Aa1aaaaa1[A+]1AA[AH2+]A[A@@H]21 + 3.507 1.456 -0.789 + 2.435 1.270 -1.574 + 1.249 0.891 -1.076 + 1.045 0.652 0.393 + 2.319 0.890 1.152 + 3.449 1.269 0.538 + -0.047 1.588 0.918 + -1.395 1.135 0.416 + -2.457 2.021 0.511 + -3.719 1.654 0.071 + -3.921 0.391 -0.469 + -2.866 -0.490 -0.567 + -1.593 -0.123 -0.126 + -0.549 -1.062 -0.304 + -1.052 -2.433 -0.083 + 0.080 -3.411 -0.409 + 1.222 -3.143 0.491 + 1.710 -1.764 0.291 + 0.576 -0.790 0.618 +A1A[A@H]2[A@H](A1)A1A=AA2[A@H]2AAA[A@H]12 + 2.712 1.364 0.014 + 2.061 0.970 -1.130 + 1.359 -0.288 -0.752 + 1.005 0.137 0.695 + 2.325 0.645 1.123 + -0.006 -0.719 1.359 + -0.008 -2.108 0.664 + 0.009 -2.108 -0.662 + 0.004 -0.721 -1.357 + -1.007 0.140 -0.696 + -2.330 0.643 -1.122 + -2.708 1.368 -0.014 + -2.048 0.980 1.128 + -1.369 -0.297 0.749 +A1A[A@@H]2[A@H](A1)[A@H]1A=A[A@@H]2A21AA2 + 2.383 0.306 0.008 + 1.791 -0.117 1.131 + 0.625 -1.013 0.782 + 0.646 -1.034 -0.778 + 1.819 -0.143 -1.119 + -0.684 -0.253 -1.149 + -1.790 -1.210 -0.669 + -1.796 -1.220 0.674 + -0.695 -0.250 1.140 + -0.734 0.788 -0.006 + -0.016 2.103 -0.004 + -1.552 2.042 -0.011 +a1aaa2AA[A@H]3Aa4a(aaa5AAAa45)A[A@H]3a2a1 + 3.211 -1.924 -1.229 + 3.620 -0.861 -2.029 + 3.315 0.436 -1.658 + 2.603 0.682 -0.489 + 2.319 1.970 -0.162 + 1.891 2.253 1.171 + 0.786 1.246 1.539 + -0.201 1.280 0.506 + -1.120 0.301 0.424 + -0.901 -0.967 1.006 + -1.847 -1.987 0.891 + -3.026 -1.803 0.218 + -3.261 -0.548 -0.360 + -4.331 -0.147 -1.075 + -4.363 1.292 -1.120 + -2.872 1.682 -0.954 + -2.315 0.479 -0.243 + 0.354 -1.183 1.742 + 1.438 -0.143 1.582 + 2.202 -0.378 0.307 + 2.505 -1.678 -0.066 +A1=AA[A@H]2A=A3Aa4aaaaa4A[A@H]3A[A@@H]2A1 + -4.859 -0.646 0.395 + -4.820 0.717 0.512 + -3.592 1.442 0.182 + -2.480 0.687 -0.520 + -1.181 1.412 -0.236 + -0.021 0.732 -0.271 + 1.181 1.452 -0.003 + 2.454 0.707 0.071 + 3.677 1.387 0.046 + 4.862 0.668 0.096 + 4.831 -0.711 0.168 + 3.621 -1.387 0.200 + 2.433 -0.686 0.160 + 1.121 -1.418 0.241 + 0.062 -0.720 -0.613 + -1.242 -1.484 -0.518 + -2.367 -0.697 0.145 + -3.681 -1.455 -0.055 +A1AAA2(AA1)Aa1aaaaa1[A+]1AA[AH2+]A[A@H]21 + 3.517 1.445 0.782 + 2.449 1.257 1.572 + 1.260 0.884 1.079 + 1.045 0.654 -0.389 + 2.315 0.895 -1.155 + 3.450 1.269 -0.546 + -0.047 1.595 -0.903 + -1.395 1.141 -0.403 + -2.457 2.027 -0.493 + -3.722 1.655 -0.067 + -3.926 0.384 0.455 + -2.871 -0.496 0.551 + -1.595 -0.123 0.125 + -0.551 -1.061 0.303 + -1.052 -2.431 0.084 + 0.081 -3.408 0.410 + 1.221 -3.140 -0.493 + 1.710 -1.758 -0.293 + 0.575 -0.786 -0.620 +A1A[A@H]2[A@@H](A1)[A@@H]1A=A[A@H]2A21AA2 + -2.378 0.289 -0.005 + -1.801 -0.139 1.124 + -0.622 -1.022 0.785 + -0.618 -1.029 -0.775 + -1.796 -0.149 -1.127 + 0.692 -0.254 -1.140 + 1.806 -1.207 -0.671 + 1.802 -1.191 0.672 + 0.686 -0.243 1.149 + 0.721 0.792 -0.000 + -0.013 2.098 -0.008 + 1.524 2.055 -0.004 +a1aaa2A[A@@]3(A=Aa4a(aaa5aaaaa45)A3)Aa2a1 + -5.636 0.539 -0.072 + -5.206 1.134 1.097 + -3.909 0.958 1.566 + -3.071 0.162 0.811 + -1.632 -0.216 1.043 + -1.202 -0.787 -0.324 + -0.292 -1.965 -0.130 + 0.991 -1.799 -0.119 + 1.522 -0.551 -0.290 + 0.734 0.477 -0.799 + 1.269 1.750 -0.995 + 2.568 2.019 -0.689 + 3.396 1.011 -0.164 + 4.738 1.271 0.164 + 5.512 0.274 0.674 + 4.996 -1.004 0.875 + 3.700 -1.292 0.567 + 2.873 -0.290 0.040 + -0.569 0.221 -1.104 + -2.479 -1.205 -0.942 + -3.496 -0.449 -0.374 + -4.801 -0.262 -0.835 +a1aaa2[aH]a3a4[aH]a5aaaaa5a4a4AAAa4a3a2a1 + 5.225 0.130 -0.001 + 5.308 -1.254 -0.001 + 4.164 -2.024 0.001 + 2.914 -1.413 0.001 + 1.628 -1.923 0.001 + 0.705 -0.897 -0.004 + -0.697 -0.900 0.001 + -1.619 -1.934 0.000 + -2.904 -1.428 0.000 + -4.155 -2.040 0.000 + -5.298 -1.271 -0.001 + -5.218 0.114 -0.001 + -3.990 0.739 0.001 + -2.824 -0.026 0.000 + -1.392 0.311 0.001 + -0.690 1.537 0.001 + -1.144 2.936 0.000 + -0.090 3.771 0.000 + 1.140 2.971 0.000 + 0.702 1.527 0.000 + 1.396 0.324 0.000 + 2.833 -0.013 0.000 + 3.996 0.753 0.000 +A1A[A@H]2A[A+]3A=Aa4aaaaa4[A@@H]3[A@H]2A1 + -3.670 -0.907 0.382 + -3.554 -0.357 -0.836 + -2.096 -0.017 -1.077 + -1.841 1.435 -0.623 + -0.759 1.422 0.395 + 0.360 2.437 0.222 + 1.658 2.078 0.230 + 2.016 0.653 0.078 + 3.320 0.290 -0.265 + 3.649 -1.043 -0.394 + 2.693 -2.022 -0.186 + 1.397 -1.671 0.153 + 1.056 -0.344 0.283 + -0.350 0.064 0.641 + -1.379 -0.873 0.008 + -2.499 -1.150 0.990 +a1aaa2AA[A@H]3[A@H]4AA[A@H](A4)[A@H]3a2a1 + 3.102 1.098 -0.147 + 3.391 -0.140 0.435 + 2.391 -1.080 0.566 + 1.112 -0.787 0.120 + 0.092 -1.744 0.154 + -0.757 -1.758 -1.054 + -1.512 -0.447 -1.174 + -2.656 -0.351 -0.121 + -1.968 -0.679 1.239 + -1.081 0.551 1.537 + -1.310 1.504 0.323 + -2.818 1.206 0.005 + -0.593 0.787 -0.866 + 0.801 0.453 -0.434 + 1.806 1.389 -0.577 +a1aaa2a(a1)A1[A@@H]3AAA[A@@H]3A2a2aaaaa12 + 2.415 2.396 0.684 + 2.407 2.396 -0.699 + 1.589 1.519 -1.398 + 0.795 0.658 -0.696 + 0.801 0.658 0.697 + 1.604 1.518 1.391 + -0.137 -0.356 1.331 + 0.303 -1.727 0.774 + 1.757 -1.950 1.127 + 2.470 -2.063 -0.001 + 1.751 -1.951 -1.125 + 0.298 -1.724 -0.764 + -0.145 -0.360 -1.335 + -1.498 -0.076 -0.701 + -2.653 0.148 -1.395 + -3.821 0.397 -0.687 + -3.813 0.415 0.695 + -2.635 0.185 1.395 + -1.497 -0.083 0.708 +A1AA[A@@H]2[A@H](A1)AA[A@@H]1AAAA[A@@H]21 + 2.985 -0.727 0.921 + 1.942 -1.783 0.561 + 1.500 -1.539 -0.882 + 0.757 -0.198 -0.953 + 1.660 0.927 -0.470 + 2.395 0.681 0.830 + 0.925 2.266 -0.475 + -0.434 2.141 0.172 + -1.339 1.011 -0.262 + -2.561 0.945 0.658 + -3.322 -0.337 0.404 + -2.565 -1.642 0.323 + -1.402 -1.454 -0.663 + -0.540 -0.292 -0.163 +A1A=A[A@H]2A=A3Aa4aaaaa4A[A@H]3A[A@@H]2A1 + -4.881 -0.627 0.423 + -4.845 0.745 0.444 + -3.610 1.449 0.096 + -2.480 0.657 -0.532 + -1.190 1.397 -0.237 + -0.029 0.713 -0.278 + 1.169 1.420 0.035 + 2.457 0.711 0.075 + 3.669 1.407 0.089 + 4.863 0.702 0.142 + 4.865 -0.681 0.181 + 3.677 -1.387 0.164 + 2.469 -0.701 0.107 + 1.178 -1.411 0.078 + 0.021 -0.739 -0.624 + -1.256 -1.511 -0.407 + -2.383 -0.689 0.212 + -3.696 -1.456 0.032 +A1A=A[A@@H]2A=A3Aa4aaaaa4A[A@H]3A[A@H]2A1 + -4.923 -0.557 -0.235 + -4.734 0.857 -0.549 + -3.546 1.480 -0.185 + -2.516 0.613 0.505 + -1.180 1.277 0.530 + -0.047 0.660 0.230 + 1.159 1.419 0.289 + 2.461 0.708 0.065 + 3.636 1.423 -0.196 + 4.826 0.738 -0.390 + 4.849 -0.641 -0.325 + 3.689 -1.352 -0.059 + 2.496 -0.685 0.138 + 1.241 -1.458 0.445 + 0.031 -0.781 -0.195 + -1.246 -1.509 0.233 + -2.448 -0.710 -0.267 + -3.748 -1.480 -0.035 +A1=AA[A@@H]2A=A3Aa4aaaaa4A[A@H]3A[A@H]2A1 + 4.909 -0.579 0.434 + 4.834 0.793 0.450 + 3.576 1.469 0.102 + 2.500 0.618 -0.536 + 1.174 1.306 -0.506 + 0.025 0.679 -0.218 + -1.191 1.424 -0.273 + -2.466 0.709 -0.056 + -3.631 1.414 0.265 + -4.818 0.722 0.458 + -4.845 -0.654 0.333 + -3.690 -1.354 0.021 + -2.503 -0.682 -0.178 + -1.247 -1.440 -0.516 + -0.042 -0.777 0.146 + 1.242 -1.503 -0.256 + 2.432 -0.692 0.260 + 3.740 -1.453 0.070 +a1aaa2a(a1)AAA12[AH+]2AA3AA(A2)A[AH+]1A3 + -3.853 0.756 0.000 + -2.902 1.757 0.000 + -1.543 1.465 0.000 + -1.190 0.133 0.000 + -2.143 -0.892 0.000 + -3.506 -0.585 -0.001 + -1.523 -2.129 0.000 + -0.177 -2.019 0.000 + 0.145 -0.540 0.000 + 0.899 -0.201 -1.216 + 2.167 -0.968 -1.247 + 3.010 -0.655 0.001 + 3.244 0.851 -0.005 + 1.964 1.677 0.001 + 1.168 1.256 -1.246 + 1.170 1.255 1.247 + 0.899 -0.201 1.217 + 2.167 -0.967 1.248 +A1AAA2=A(A1)AA1Aa3aa4aa5AAAa5aa4aa3A1=A2 + 6.535 -0.614 -0.289 + 6.071 -1.755 0.271 + 4.639 -2.127 -0.036 + 3.786 -0.885 0.006 + 4.332 0.360 0.045 + 5.819 0.588 0.096 + 3.480 1.484 0.043 + 2.142 1.335 0.022 + 1.064 2.335 0.022 + -0.232 1.567 -0.001 + -1.535 1.956 -0.009 + -2.528 0.955 -0.029 + -3.891 1.284 -0.038 + -4.829 0.292 -0.056 + -6.193 0.349 -0.067 + -6.637 -0.961 0.333 + -5.569 -1.831 -0.084 + -4.441 -1.060 -0.067 + -3.122 -1.407 -0.060 + -2.132 -0.408 -0.041 + -0.838 -0.729 -0.033 + 0.105 0.202 -0.020 + 1.582 0.089 -0.002 + 2.392 -1.026 -0.012 +a1aaa2A[A@]3(A=Aa4a(aaa5aaaaa45)A3)Aa2a1 + -5.622 0.553 0.075 + -5.186 1.163 -1.083 + -3.891 0.985 -1.554 + -3.060 0.171 -0.812 + -1.624 -0.214 -1.048 + -1.203 -0.802 0.316 + -0.291 -1.977 0.114 + 0.993 -1.808 0.109 + 1.520 -0.559 0.294 + 0.728 0.460 0.812 + 1.257 1.734 1.016 + 2.553 2.014 0.708 + 3.384 1.013 0.172 + 4.723 1.284 -0.161 + 5.502 0.295 -0.679 + 4.993 -0.985 -0.883 + 3.701 -1.282 -0.571 + 2.868 -0.289 -0.038 + -0.575 0.198 1.111 + -2.479 -1.229 0.920 + -3.491 -0.459 0.362 + -4.795 -0.269 0.825 +a1aaa2a(a1)A1[A@H]3AAA[A@@H]3A2a2aaaaa12 + -3.749 -0.342 -0.663 + -3.732 -0.395 0.718 + -2.540 -0.220 1.412 + -1.399 0.005 0.705 + -1.407 0.033 -0.692 + -2.578 -0.128 -1.378 + -0.046 0.245 -1.357 + 0.607 1.422 -0.740 + 1.402 2.562 -1.159 + 2.093 2.887 -0.014 + 1.616 2.275 1.106 + 0.246 1.705 0.747 + -0.027 0.300 1.304 + 0.850 -0.765 0.708 + 1.652 -1.613 1.428 + 2.408 -2.585 0.682 + 2.293 -2.706 -0.690 + 1.486 -1.824 -1.401 + 0.822 -0.858 -0.716 +A1AAA2=A(A1)A=A1A(A2)Aa2aa3aaaaa3[a+]a12 + 5.329 -1.445 -0.271 + 5.697 -0.279 0.309 + 4.889 0.868 -0.065 + 3.425 0.520 -0.029 + 2.980 -0.765 -0.011 + 3.930 -1.936 0.020 + 1.603 -1.017 -0.003 + 0.706 0.030 -0.005 + 1.164 1.317 -0.012 + 2.486 1.572 -0.020 + 0.010 2.227 -0.012 + -1.220 1.357 -0.004 + -2.550 1.640 -0.002 + -3.459 0.562 0.007 + -4.846 0.779 0.010 + -5.694 -0.286 0.020 + -5.204 -1.591 0.025 + -3.866 -1.838 0.022 + -2.957 -0.764 0.012 + -1.640 -0.980 0.008 + -0.775 0.023 0.006 +A1AAA2=A(A1)[A@@]1(AAa3aaaaa13)A=A[AH+]2 + 2.432 2.279 0.602 + 3.656 1.379 0.402 + 3.344 -0.001 0.987 + 2.125 -0.575 0.309 + 1.144 0.229 -0.155 + 1.236 1.627 -0.035 + -0.079 -0.350 -0.817 + -0.458 0.501 -2.014 + -1.693 0.989 -1.778 + -2.194 0.568 -0.560 + -3.423 0.852 0.038 + -3.670 0.284 1.279 + -2.744 -0.519 1.912 + -1.516 -0.809 1.327 + -1.266 -0.253 0.091 + 0.148 -1.767 -1.251 + 1.177 -2.496 -0.745 + 1.784 -1.943 0.414 +A1AA[A@@H]2[A@H](A1)AA[A@H]1AAAA[A@@H]21 + 3.392 -0.357 -0.053 + 3.035 0.892 -0.861 + 1.535 0.892 -1.163 + 0.750 0.892 0.151 + 1.108 -0.357 0.959 + 2.608 -0.357 1.261 + 0.750 -1.606 0.151 + -0.750 -1.606 -0.151 + -1.108 -0.357 -0.959 + -2.608 -0.357 -1.261 + -3.392 -0.357 0.053 + -3.034 0.892 0.861 + -1.535 0.892 1.163 + -0.750 0.892 -0.151 +a1aaa2AA3AAa4a([aH]a5aaaaa45)[A@@H]3a2a1 + 3.300 -2.371 0.100 + 4.202 -1.617 0.824 + 4.072 -0.242 0.949 + 2.981 0.350 0.308 + 2.536 1.746 0.271 + 1.347 1.823 -0.340 + 0.393 2.937 -0.376 + -0.893 2.475 0.325 + -1.200 1.045 -0.037 + -0.347 0.164 -0.607 + -0.960 -1.049 -0.770 + -2.244 -0.981 -0.312 + -3.268 -1.925 -0.256 + -4.475 -1.508 0.278 + -4.670 -0.221 0.750 + -3.680 0.730 0.708 + -2.451 0.337 0.168 + 1.067 0.523 -0.993 + 2.073 -0.427 -0.438 + 2.214 -1.793 -0.548 +A1AA[A@@H]2[A@@H](A1)AA[A@H]1AAAA[A@H]21 + -3.369 0.478 0.714 + -2.829 1.595 -0.168 + -1.301 1.606 -0.129 + -0.762 0.276 -0.662 + -1.321 -0.873 0.158 + -2.834 -0.892 0.297 + -0.758 -2.202 -0.326 + 0.768 -2.207 -0.216 + 1.306 -0.865 0.263 + 2.842 -0.871 0.140 + 3.382 0.450 0.691 + 2.818 1.620 -0.116 + 1.288 1.610 -0.052 + 0.770 0.277 -0.593 +A1A[A@H]2A[A+]3A=Aa4aaaaa4[A@H]3[A@H]2A1 + -2.398 -1.664 0.939 + -3.338 -0.773 0.591 + -2.728 0.207 -0.398 + -2.098 1.365 0.402 + -0.856 1.653 -0.390 + 0.195 2.534 0.265 + 1.478 2.140 0.389 + 1.822 0.718 0.181 + 3.037 0.213 0.648 + 3.352 -1.114 0.442 + 2.470 -1.946 -0.225 + 1.264 -1.453 -0.695 + 0.936 -0.133 -0.490 + -0.373 0.432 -0.977 + -1.496 -0.600 -0.911 + -1.266 -1.577 0.222 +A1A=A[A@H]2A=A3Aa4aaaaa4A[A@H]3A[A@H]2A1 + 4.484 0.962 0.443 + 4.256 -0.244 1.235 + 3.331 -1.171 0.825 + 2.538 -1.023 -0.437 + 1.158 -1.572 -0.238 + 0.042 -0.838 -0.272 + -1.215 -1.490 -0.111 + -2.436 -0.668 0.008 + -3.701 -1.255 -0.113 + -4.836 -0.465 -0.012 + -4.715 0.894 0.206 + -3.463 1.477 0.331 + -2.324 0.703 0.241 + -0.968 1.335 0.406 + 0.060 0.651 -0.493 + 1.451 1.205 -0.167 + 2.495 0.401 -0.943 + 3.842 1.097 -0.909 +A1A[A@H]2AAA3=A4AAAA=A4AA[A@H]3[A@@H]2A1 + -4.308 -0.609 0.658 + -3.955 0.870 0.367 + -2.576 0.839 -0.289 + -1.677 2.012 0.060 + -0.370 1.833 -0.728 + 0.203 0.446 -0.511 + 1.518 0.346 -0.326 + 2.386 1.584 -0.298 + 3.413 1.437 0.829 + 4.114 0.110 0.713 + 3.431 -1.041 0.286 + 2.164 -0.958 -0.177 + 1.378 -2.186 -0.562 + -0.040 -2.023 -0.016 + -0.701 -0.760 -0.540 + -1.923 -0.436 0.309 + -3.057 -1.467 0.225 +A1=AA[A@H]2A=A3Aa4aaaaa4A[A@H]3A[A@H]2A1 + -4.553 0.902 -0.272 + -4.203 0.040 -1.281 + -3.108 -0.919 -1.094 + -2.542 -1.107 0.301 + -1.142 -1.639 0.157 + -0.043 -0.885 0.247 + 1.232 -1.510 0.114 + 2.433 -0.659 -0.002 + 3.711 -1.215 0.132 + 4.828 -0.398 0.038 + 4.677 0.956 -0.187 + 3.414 1.509 -0.325 + 2.292 0.709 -0.238 + 0.922 1.313 -0.400 + -0.081 0.599 0.503 + -1.484 1.146 0.263 + -2.490 0.258 0.989 + -3.863 0.900 1.058 +a1aaa2a(a1)A1[A@@H]3AAA[A@H]3A2a2aaaaa12 + -2.796 2.246 -0.692 + -2.653 2.445 0.669 + -1.714 1.706 1.384 + -0.968 0.794 0.711 + -1.057 0.622 -0.667 + -2.002 1.333 -1.369 + -0.040 -0.282 -1.366 + -0.009 -1.651 -0.682 + -0.804 -2.825 -1.129 + -0.979 -3.572 0.010 + -0.637 -2.849 1.194 + -0.614 -1.452 0.740 + -0.014 -0.227 1.375 + 1.291 0.146 0.673 + 2.430 0.486 1.358 + 3.517 0.976 0.650 + 3.465 1.118 -0.724 + 2.321 0.741 -1.421 + 1.272 0.242 -0.716 +A1AA[A@@H]2A(=A[A@@H]3AA[A@H]2[AH2+]3)A1 + -2.780 0.424 -0.280 + -2.214 -0.907 -0.708 + -1.321 -1.509 0.368 + -0.301 -0.520 0.901 + -0.487 0.837 0.280 + 0.515 1.550 -0.191 + 1.926 0.994 -0.162 + 2.002 -0.007 -1.346 + 1.399 -1.309 -0.778 + 1.128 -1.014 0.709 + 2.013 0.108 1.000 + -1.884 1.353 0.212 +A1AAAAA[A@@]23AAA[A@@H](AA2)[A@@H]3AAAA1 + 3.646 0.441 -0.380 + 3.295 -0.550 0.733 + 3.350 -1.973 0.191 + 2.060 -2.390 -0.497 + 1.028 -1.270 -0.554 + -0.022 -1.474 0.541 + -1.300 -0.718 0.186 + -1.554 -0.651 -1.229 + -2.895 -0.303 -1.552 + -3.384 0.938 -0.808 + -2.844 0.995 0.626 + -3.292 -0.323 1.271 + -2.471 -1.291 0.807 + -1.312 0.760 0.670 + -0.459 1.691 -0.175 + 0.868 1.962 0.555 + 1.957 2.286 -0.466 + 3.321 1.862 0.082 +A1AAAAA[A@@H]2AA[AH+]3AA=A(AAA1)[A@@H]23 + 2.765 -0.790 0.879 + 3.661 -0.138 -0.152 + 3.684 1.380 -0.158 + 2.401 2.041 0.245 + 1.139 1.808 -0.456 + -0.051 2.062 0.126 + -1.182 1.300 -0.359 + -2.507 2.067 -0.194 + -3.494 0.901 -0.013 + -2.778 -0.115 0.777 + -3.183 -1.397 0.229 + -1.987 -1.980 -0.448 + -0.968 -1.186 -0.318 + 0.403 -1.424 -0.902 + 1.151 -2.405 -0.173 + 2.301 -2.155 0.438 + -1.347 0.023 0.473 +a1aaa2AA3=A(Aa2a1)[A@@]1(AA3)AAa2aaaaa12 + 4.439 -1.862 -0.400 + 5.019 -0.788 0.260 + 4.269 0.315 0.607 + 2.913 0.357 0.295 + 2.167 1.427 0.626 + 0.852 1.533 0.357 + 0.180 0.539 -0.279 + 0.894 -0.673 -0.689 + 2.334 -0.736 -0.371 + 3.108 -1.842 -0.716 + -1.249 0.979 -0.400 + -1.332 2.309 0.199 + -0.105 2.632 0.648 + -1.698 0.998 -1.839 + -2.747 0.159 -1.932 + -3.058 -0.433 -0.707 + -4.052 -1.347 -0.363 + -4.161 -1.797 0.936 + -3.287 -1.346 1.908 + -2.298 -0.436 1.576 + -2.186 0.015 0.280 +a1aaa2a(a1)[A+]1AA[AH2+][A@@H]3AAAA2=A13 + 3.605 0.712 0.228 + 3.629 -0.665 0.074 + 2.482 -1.400 -0.087 + 1.270 -0.703 -0.091 + 1.240 0.716 0.068 + 2.423 1.432 0.229 + -0.047 1.090 -0.325 + -0.658 2.445 0.178 + -2.106 2.386 -0.325 + -2.823 1.248 0.287 + -2.349 -0.029 -0.315 + -2.873 -1.208 0.488 + -2.051 -2.472 0.427 + -0.791 -2.437 -0.425 + -0.100 -1.116 -0.235 + -0.845 0.005 -0.177 +A1AA[A@H]2[A@@H](A1)AA[A@H]1AAAA[A@@H]21 + 3.081 -0.301 -0.794 + 2.565 -1.426 0.102 + 1.907 -0.863 1.352 + 0.851 0.193 1.061 + 1.301 1.221 0.043 + 1.902 0.586 -1.205 + 0.181 2.160 -0.337 + -1.231 1.655 -0.307 + -1.573 0.683 0.804 + -2.957 0.087 0.582 + -3.016 -0.684 -0.735 + -1.941 -1.772 -0.749 + -0.563 -1.113 -0.588 + -0.507 -0.424 0.772 +A1AA=A2[A@H]([AH2+]1)Aa1a[aH]a3aaaa2a13 + 3.824 -0.057 0.513 + 3.539 1.043 -0.515 + 2.075 1.385 -0.451 + 1.175 0.515 -0.026 + 1.530 -0.879 0.421 + 2.951 -1.215 0.196 + 0.668 -1.968 -0.231 + -0.784 -1.577 -0.141 + -1.938 -2.235 -0.138 + -2.999 -1.348 -0.041 + -2.542 -0.066 0.024 + -3.085 1.214 0.121 + -2.201 2.285 0.163 + -0.814 2.161 0.118 + -0.244 0.912 0.024 + -1.149 -0.169 -0.030 +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 + 0.723 2.080 -0.539 + -0.117 1.125 -0.094 + -1.465 1.132 -0.630 + -2.441 1.738 0.392 + -3.657 0.803 0.373 + -3.133 -0.509 -0.073 + -2.707 -1.272 1.092 + -1.357 -1.833 0.737 + -0.928 -1.284 -0.367 + 0.392 -1.594 -1.026 + 1.469 -1.036 -0.227 + 2.681 -1.595 -0.356 + -1.943 -0.300 -0.884 +a1aaa2AA3=A(Aa2a1)[A@]1(AA3)AAa2aaaaa12 + 4.428 -1.872 0.403 + 5.015 -0.797 -0.250 + 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 + -1.251 0.986 0.384 + -1.332 2.308 -0.235 + -0.098 2.636 -0.661 + -1.702 1.027 1.822 + -2.750 0.190 1.925 + -3.058 -0.423 0.709 + -4.050 -1.344 0.378 + -4.156 -1.814 -0.914 + -3.280 -1.377 -1.891 + -2.293 -0.462 -1.571 + -2.184 0.011 -0.282 +a1aaa2a(a1)[A+]1AA[AH2+][A@H]3AAAA2=A13 + -3.606 -0.739 -0.169 + -3.638 0.640 -0.044 + -2.496 1.385 0.106 + -1.279 0.694 0.124 + -1.241 -0.726 -0.011 + -2.420 -1.452 -0.161 + 0.103 -1.010 -0.307 + 0.684 -2.458 -0.089 + 2.123 -2.371 0.434 + 2.837 -1.242 -0.199 + 2.346 0.044 0.360 + 2.860 1.204 -0.476 + 2.028 2.463 -0.457 + 0.771 2.450 0.401 + 0.088 1.118 0.259 + 0.840 -0.000 0.231 +[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 + -0.946 1.117 -0.017 + -1.675 2.249 0.317 + -3.056 2.205 0.322 + -3.724 1.039 -0.003 + -3.005 -0.100 -0.330 + -1.637 -0.060 -0.328 + -0.765 -1.244 -0.626 + -1.369 -2.587 -0.323 + -0.422 -3.239 0.399 + 0.721 -2.427 0.542 + 0.301 -1.156 0.419 +A1A[A@@H]2AA=A[A@@H]2[A@H]2AAA[A@@H]2A1 + -0.046 2.567 -0.085 + 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 + 0.708 -0.753 0.547 + -0.635 -0.547 -0.097 + -1.474 -1.736 -0.005 + -2.750 -1.358 -0.234 + -2.920 0.067 0.266 + -1.473 0.603 0.351 + -1.332 1.869 -0.467 +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 + -1.450 2.095 1.178 + -2.365 1.531 0.367 + -2.172 0.231 0.019 + -3.208 -0.443 -0.620 + -3.048 -1.758 -1.006 + -1.853 -2.409 -0.758 + -0.824 -1.744 -0.122 + -0.978 -0.424 0.271 +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 + 0.734 -0.321 0.839 + 1.594 0.887 0.542 + 2.593 0.804 -0.589 + 0.807 2.191 0.534 + -0.488 2.128 -0.257 + -1.361 0.965 0.205 + -2.594 0.885 -0.710 + -3.495 -0.263 -0.259 + -2.722 -1.581 -0.290 + -1.490 -1.475 0.616 + -0.588 -0.348 0.092 +A1AA2=A(A1)[A@@H]1[A@H](AA2)AAa2aaaaa12 + 3.671 -1.564 0.173 + 3.536 -0.295 0.581 + 2.400 0.416 0.278 + 1.473 -0.223 -0.462 + 2.205 -1.822 -0.719 + 0.164 0.263 -0.967 + 0.007 1.776 -0.889 + 0.329 2.277 0.524 + 2.112 2.088 0.821 + -1.449 2.095 -1.178 + -2.368 1.531 -0.370 + -2.172 0.232 -0.017 + -3.207 -0.442 0.622 + -3.049 -1.758 1.005 + -1.855 -2.410 0.753 + -0.826 -1.745 0.118 + -0.979 -0.424 -0.272 +a1aaa2a(a1)A1[A@H]3AAA[A@H]3A2a2aaaaa12 + -3.821 0.397 -0.687 + -3.813 0.415 0.695 + -2.635 0.185 1.395 + -1.497 -0.083 0.708 + -1.498 -0.076 -0.701 + -2.653 0.148 -1.395 + -0.145 -0.360 -1.335 + 0.298 -1.724 -0.764 + 1.751 -1.951 -1.125 + 2.470 -2.063 -0.001 + 1.757 -1.950 1.127 + 0.303 -1.727 0.774 + -0.137 -0.356 1.331 + 0.801 0.658 0.697 + 1.604 1.518 1.391 + 2.415 2.396 0.684 + 2.407 2.396 -0.699 + 1.589 1.519 -1.398 + 0.795 0.658 -0.696 +A1AA[A@H]2[A@H](A1)AA[A@@H]1AAA[A@@H]21 + 3.261 -0.207 -0.315 + 2.665 -1.572 -0.075 + 1.156 -1.546 -0.385 + 0.559 -0.410 0.429 + 1.096 0.926 -0.105 + 2.580 1.042 0.221 + 0.227 2.049 0.443 + -1.118 2.021 -0.316 + -1.586 0.598 -0.479 + -3.079 0.330 -0.222 + -3.139 -1.207 -0.021 + -1.690 -1.668 0.288 + -0.931 -0.355 0.538 +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 + 0.505 -0.714 0.195 + -0.841 -1.304 0.104 + -1.339 -0.819 -1.314 + -0.870 0.629 -1.439 + -0.715 1.303 -0.080 + -1.807 0.789 0.856 + -1.831 -0.532 1.009 + 0.560 0.780 0.617 + 1.861 1.090 -0.105 +A1AA[A@H]2[A@H](A1)AA[A@H]1AAAA[A@@H]21 + -3.487 -0.093 0.562 + -3.167 -1.112 -0.533 + -1.691 -1.508 -0.453 + -0.824 -0.262 -0.639 + -1.138 0.743 0.476 + -2.610 1.148 0.384 + -0.262 1.963 0.278 + 1.192 1.703 0.005 + 1.509 0.578 -0.958 + 2.992 0.228 -0.864 + 3.330 -0.216 0.560 + 2.491 -1.445 0.920 + 1.007 -1.085 0.842 + 0.657 -0.643 -0.581 +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 + 0.265 0.775 -0.951 + -1.039 1.094 -0.156 + -0.742 0.669 1.285 + -0.741 -0.653 1.293 + -1.037 -1.097 -0.141 + -1.910 -0.005 -0.588 + 0.266 -0.786 -0.941 + 1.456 -1.125 -0.073 +A1AAA2(AA1)Aa1aaaaa1A1AA[AH2+]A[A@@H]21 + -3.504 1.456 0.791 + -2.433 1.264 1.577 + -1.247 0.887 1.078 + -1.041 0.657 -0.392 + -2.313 0.901 -1.152 + -3.444 1.278 -0.537 + 0.054 1.593 -0.910 + 1.400 1.133 -0.409 + 2.466 2.015 -0.497 + 3.722 1.641 -0.064 + 3.922 0.379 0.464 + 2.866 -0.502 0.560 + 1.593 -0.129 0.126 + 0.564 -1.056 0.256 + 1.036 -2.438 0.102 + -0.105 -3.407 0.424 + -1.235 -3.136 -0.490 + -1.719 -1.751 -0.302 + -0.576 -0.786 -0.623 +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 + -3.515 -0.919 0.063 + -3.485 0.184 1.123 + -2.327 1.139 0.825 + -1.005 0.369 0.855 + 0.135 1.333 0.487 + -0.197 1.921 -0.872 + -0.852 1.100 -1.823 + -1.216 -0.158 -1.530 + 1.407 0.532 0.331 + 2.625 1.165 0.509 +[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 + -0.174 1.343 0.748 + -1.387 0.895 0.333 + -2.496 1.691 0.619 + -3.762 1.286 0.255 + -3.943 0.085 -0.406 + -2.851 -0.708 -0.698 + -1.578 -0.304 -0.337 + -0.402 -1.175 -0.695 + -0.603 -2.627 -0.240 + 0.644 -2.888 0.617 + 1.322 -1.795 0.745 + 0.734 -0.705 0.129 +A1A[A@H]2AA3[A@H](A=Aa4aaaaa34)[A@H]2A1 + -3.686 -0.331 -1.042 + -3.324 -1.312 -0.208 + -2.371 -0.765 0.829 + -0.966 -1.394 0.637 + -0.059 -0.245 0.739 + -0.743 0.815 -0.048 + -0.073 2.124 0.235 + 1.273 2.103 0.279 + 1.947 0.806 0.033 + 3.253 0.740 -0.432 + 3.845 -0.491 -0.636 + 3.145 -1.658 -0.378 + 1.843 -1.607 0.083 + 1.233 -0.385 0.290 + -2.202 0.728 0.409 + -3.114 0.870 -0.790 +A1AAA2=A(A1)[A@]1(AAa3aaaaa13)A=A[AH+]2 + -2.414 -2.353 0.325 + -3.078 -1.760 -0.923 + -3.434 -0.299 -0.635 + -2.188 0.464 -0.262 + -1.158 -0.150 0.363 + -1.216 -1.516 0.685 + 0.086 0.616 0.733 + 0.552 0.190 2.111 + 1.780 -0.350 1.965 + 2.199 -0.339 0.646 + 3.393 -0.802 0.091 + 3.551 -0.663 -1.279 + 2.577 -0.091 -2.073 + 1.384 0.375 -1.532 + 1.219 0.238 -0.171 + -0.149 2.096 0.708 + -1.222 2.623 0.061 + -1.881 1.728 -0.820 +A1AA=A2A=A3[A@@H](A[A@@H]2A1)Aa1aaaaa31 + 4.363 -0.330 0.697 + 4.229 1.185 0.509 + 2.785 1.538 0.304 + 1.908 0.742 -0.251 + 0.583 1.190 -0.399 + -0.391 0.240 -0.176 + -0.099 -1.090 -0.009 + 1.302 -1.653 -0.038 + 2.223 -0.645 -0.746 + 3.658 -0.999 -0.462 + -1.295 -1.814 0.192 + -2.414 -0.849 0.152 + -3.779 -1.013 0.293 + -4.568 0.139 0.199 + -4.016 1.379 -0.023 + -2.638 1.560 -0.168 + -1.843 0.428 -0.076 +[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 + -1.817 -1.257 0.993 + -3.039 -0.419 -0.110 + -2.496 0.486 -0.905 + -1.251 1.149 -1.309 + 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 + -0.143 1.649 -0.681 + -0.264 0.160 -0.483 + -0.701 -0.527 -1.786 + -2.221 -0.754 -1.563 + -2.276 -1.054 -0.046 + -3.649 -0.636 0.504 + -3.336 0.548 1.473 + -1.972 1.073 0.960 + -1.282 -0.160 0.537 + 1.117 -0.286 -0.082 + 1.657 -1.512 0.238 +a1aaa2AA3AAa4a([aH]a5aaaaa45)[A@H]3a2a1 + 3.330 2.362 0.095 + 4.230 1.598 0.811 + 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 + -0.892 -2.469 0.326 + -1.203 -1.039 -0.034 + -0.350 -0.155 -0.600 + -0.964 1.058 -0.756 + -2.251 0.985 -0.305 + -3.278 1.925 -0.254 + -4.486 1.504 0.277 + -4.680 0.214 0.740 + -3.686 -0.733 0.702 + -2.456 -0.335 0.169 + 1.064 -0.511 -0.987 + 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 + -1.120 -2.004 0.310 + -1.828 -0.726 0.591 + -2.812 -0.338 -0.523 + -2.809 1.116 -0.546 + -1.779 1.632 0.145 + -0.930 0.505 0.724 + 0.358 0.426 -0.112 + 1.253 1.589 0.342 +a1aaa2a(a1)[AH+]A[A+]1A2=[A+]a2aaaaa12 + -4.376 -0.331 -0.029 + -3.732 -1.554 -0.119 + -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 + -0.163 2.059 -0.341 + 0.523 0.751 0.194 + -0.140 -0.419 -0.030 + 0.713 -1.399 0.071 + 1.965 -0.907 0.041 + 3.215 -1.532 0.125 + 4.324 -0.724 0.071 + 4.228 0.651 -0.060 + 3.006 1.297 -0.148 + 1.865 0.503 -0.097 +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 + -0.785 0.752 1.304 + -0.788 -0.794 1.275 + -1.027 -1.160 -0.221 + -1.966 0.018 -0.662 + 0.297 -0.760 -0.939 + 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 + -2.865 0.614 -1.044 + -1.537 1.223 -0.653 + -0.993 0.933 0.728 + 0.430 1.504 0.830 + 1.288 0.752 -0.168 + 2.760 1.069 -0.177 + 3.413 -0.252 -0.380 + 2.457 -1.229 -0.448 + 1.341 -0.726 0.322 + -0.027 -1.320 0.068 + -1.024 -0.573 0.968 + -2.432 -1.111 0.711 +A1AAA2=A(A1)a1a(aaa3[a+]aaaa13)[AH+]A2 + 2.640 -2.307 -0.544 + 3.799 -1.643 0.205 + 3.687 -0.154 0.026 + 2.428 0.464 -0.077 + 1.277 -0.260 -0.014 + 1.320 -1.766 0.006 + 0.022 0.400 0.052 + -0.012 1.802 0.133 + -1.213 2.497 -0.024 + -2.388 1.845 -0.199 + -2.447 0.439 -0.136 + -3.678 -0.151 -0.302 + -3.731 -1.476 -0.055 + -2.630 -2.242 0.317 + -1.391 -1.661 0.401 + -1.257 -0.304 0.088 + 1.167 2.556 0.366 + 2.404 1.966 -0.237 +A1=A[A@@H]2[A@@H]3AA[A@@H](A3)[A@H]2A1 + -2.446 0.023 -0.405 + -1.703 1.104 -0.146 + -0.507 0.682 0.637 + 0.908 1.168 0.359 + 1.380 0.835 -1.041 + 1.705 -0.659 -1.070 + 1.081 -1.165 0.297 + 1.648 0.030 1.178 + -0.336 -0.778 0.062 + -1.730 -1.239 0.129 +A1AAA2=A(A1)Aa1a(aaa3[a+]aaaa13)[AH+]2 + 4.428 -1.329 -0.249 + 4.460 0.039 -0.938 + 3.751 1.052 -0.036 + 2.335 0.598 0.221 + 2.021 -0.715 0.260 + 2.999 -1.699 0.040 + 0.612 -1.171 0.537 + -0.380 -0.073 0.282 + 0.027 1.241 0.230 + -0.899 2.265 -0.007 + -2.218 1.990 -0.187 + -2.669 0.659 -0.144 + -4.012 0.422 -0.338 + -4.392 -0.872 -0.284 + -3.529 -1.941 -0.051 + -2.197 -1.712 0.142 + -1.738 -0.381 0.096 + 1.395 1.619 0.430 +A1AA2=A(A1)[A@H]1[A@H](AA2)AAa2aaaaa12 + -3.135 2.361 -0.258 + -3.512 1.071 -0.358 + -2.612 0.061 -0.117 + -1.363 0.454 0.229 + -1.466 2.225 0.197 + -0.201 -0.399 0.567 + -0.318 -1.778 -0.084 + -1.560 -2.483 0.459 + -3.020 -1.667 -0.261 + 0.949 -2.533 0.233 + 2.103 -1.961 -0.176 + 2.204 -0.606 -0.112 + 3.433 -0.022 -0.405 + 3.581 1.348 -0.366 + 2.505 2.151 -0.034 + 1.284 1.578 0.263 + 1.129 0.198 0.218 +A1A[A@@H]2[A@@H]3A=A[A@@H](A3)[A@H]2A1 + -2.419 0.011 -0.275 + -1.600 1.116 -0.264 + -0.474 0.737 0.674 + 0.971 1.126 0.345 + 1.428 0.696 -1.029 + 1.561 -0.620 -1.096 + 1.035 -1.161 0.273 + 1.648 -0.028 1.162 + -0.386 -0.737 0.106 + -1.760 -1.141 0.108 +A1AAA2(AA1)Aa1aaaaa1A1AA[AH2+]A[A@H]21 + -3.510 -1.455 0.786 + -3.450 -1.266 -0.541 + -2.318 -0.889 -1.153 + -1.046 -0.651 -0.391 + -1.254 -0.886 1.078 + -2.440 -1.270 1.572 + 0.047 -1.588 -0.914 + 1.395 -1.136 -0.412 + 2.454 -2.026 -0.497 + 3.716 -1.659 -0.059 + 3.922 -0.391 0.469 + 2.869 0.493 0.557 + 1.595 0.126 0.121 + 0.568 1.058 0.256 + 1.052 2.434 0.085 + -0.080 3.410 0.418 + -1.224 3.143 -0.478 + -1.712 1.760 -0.279 + -0.577 0.791 -0.616 +A1AA[A@H]2[A@@H](A1)AA=A1A=AAA[A@@H]21 + -2.905 0.616 -0.957 + -2.033 1.732 -0.385 + -1.608 1.376 1.033 + -0.829 0.062 1.084 + -1.549 -1.048 0.349 + -2.112 -0.688 -1.010 + -0.729 -2.334 0.297 + 0.680 -2.072 -0.144 + 1.276 -0.916 0.056 + 2.680 -0.725 -0.379 + 3.182 0.496 -0.447 + 2.423 1.741 -0.106 + 0.908 1.502 -0.112 + 0.617 0.257 0.721 +A1A[A@@H]2[A@H]([AH2+]1)[AH+]a1aaaaa21 + 2.794 0.676 -0.789 + 1.812 1.518 0.052 + 1.039 0.500 0.914 + 1.624 -0.884 0.513 + 2.167 -0.650 -0.822 + 0.419 -1.732 0.425 + -0.678 -0.907 0.142 + -1.935 -1.242 -0.345 + -2.906 -0.226 -0.519 + -2.601 1.096 -0.233 + -1.338 1.421 0.241 + -0.394 0.432 0.425 +A1AA=A2A=A3[A@H](A[A@@H]2A1)Aa1aaaaa31 + 4.243 -0.268 0.962 + 3.913 -1.470 0.071 + 2.419 -1.769 0.186 + 1.626 -0.551 -0.230 + 0.423 -0.751 -0.804 + -0.421 0.245 -0.881 + -0.174 1.586 -0.208 + 1.275 1.971 -0.499 + 2.119 0.696 -0.027 + 3.384 0.897 0.549 + -1.481 1.940 0.453 + -2.310 0.734 0.415 + -3.554 0.498 1.008 + -4.096 -0.771 0.861 + -3.447 -1.768 0.158 + -2.221 -1.558 -0.457 + -1.699 0.345 -1.560 +a1aaa2a(a1)[A@@H]1AA[A@H]2a2aaaa[a+]12 + -3.263 1.277 -0.096 + -3.287 0.582 1.099 + -2.248 -0.278 1.434 + -1.209 -0.420 0.563 + -1.185 0.278 -0.644 + -2.202 1.124 -0.979 + 0.041 -0.003 -1.494 + 0.044 -1.527 -1.740 + -0.001 -2.308 -0.403 + 0.006 -1.307 0.775 + 1.207 -0.400 0.539 + 2.217 -0.248 1.450 + 3.264 0.614 1.138 + 3.234 1.282 -0.077 + 2.172 1.078 -0.944 + 1.205 0.261 -0.616 +A1AAAA[A@@H]2AA[AH+]3AA=A(AAA1)[A@H]23 + -3.861 0.538 0.145 + -3.648 -0.940 -0.203 + -2.594 -1.525 0.740 + -1.300 -1.706 -0.009 + -0.278 -0.859 0.190 + 0.910 -1.082 -0.611 + 1.922 -1.940 0.166 + 3.278 -1.270 -0.101 + 2.954 0.153 -0.357 + 2.937 0.874 0.911 + 1.689 1.711 0.883 + 0.941 1.356 -0.123 + -0.397 1.959 -0.463 + -1.458 1.135 0.092 + -2.700 1.350 -0.364 + 1.606 0.247 -0.898 +A1A[A@H]2AA3A=Aa4aaaaa4[A@@H]3[A@H]2A1 + 3.694 0.875 0.389 + 3.570 0.300 -0.817 + 2.107 -0.026 -1.050 + 1.834 -1.465 -0.567 + 0.558 -1.412 0.142 + -0.401 -2.427 0.284 + -1.655 -2.058 0.278 + -2.002 -0.634 0.103 + -3.300 -0.269 -0.262 + -3.620 1.064 -0.417 + -2.662 2.041 -0.213 + -1.371 1.689 0.145 + -1.039 0.363 0.300 + 0.362 -0.050 0.672 + 1.402 0.861 0.017 + 2.527 1.145 0.992 +A1AA[A@@H]2A[A@@H]3AAA[A@@H]3A[A@H]2A1 + 3.219 0.687 -0.642 + 3.341 -0.783 -0.229 + 1.971 -1.422 -0.288 + 0.834 -0.733 0.430 + -0.494 -1.384 0.054 + -1.651 -0.712 0.797 + -2.949 -1.079 0.016 + -3.155 0.089 -0.931 + -2.140 0.969 -0.778 + -1.639 0.813 0.581 + -0.284 1.446 0.792 + 0.793 0.733 -0.024 + 2.157 1.374 0.225 +a1aaa2AA[A@@]3(AA[A@H]4AAA[AH+]34)a2a1 + 2.182 -1.926 -0.709 + 3.285 -1.295 -0.163 + 3.174 -0.023 0.357 + 1.947 0.638 0.336 + 1.584 1.904 0.798 + 0.283 2.170 0.583 + -0.306 0.956 -0.091 + -0.865 1.318 -1.470 + -2.195 0.536 -1.563 + -2.626 0.377 -0.097 + -3.326 -0.972 0.112 + -2.465 -1.711 1.162 + -1.077 -1.047 0.999 + -1.400 0.358 0.693 + 0.846 -0.007 -0.216 + 0.961 -1.277 -0.734 +[AH2+]1AAA2(AA1)Aa1aaaaa1[A@H]1AA=AA21 + 3.773 0.944 0.584 + 2.714 0.662 1.576 + 1.409 1.310 1.105 + 1.020 0.733 -0.255 + 2.155 0.954 -1.253 + 3.437 0.316 -0.711 + -0.175 1.356 -0.729 + -1.389 0.900 -0.327 + -2.498 1.702 -0.599 + -3.764 1.293 -0.242 + -3.948 0.078 0.393 + -2.855 -0.719 0.675 + -1.582 -0.308 0.327 + -0.404 -1.174 0.690 + -0.595 -2.627 0.234 + 0.643 -2.907 -0.593 + 1.321 -1.815 -0.738 + 0.734 -0.698 -0.130 +a1aa2Aa3aaaa4Aa5aaaa6Aa(a1)a2A(a34)a56 + 1.543 -3.729 0.484 + 0.181 -3.582 0.298 + -0.333 -2.354 -0.099 + -1.672 -2.176 -0.254 + -2.189 -0.929 -0.096 + -3.511 -0.749 0.288 + -4.005 0.529 0.472 + -3.196 1.635 0.291 + -1.873 1.466 -0.098 + -1.048 2.536 -0.250 + 0.290 2.359 -0.093 + 1.107 3.412 0.297 + 2.461 3.200 0.479 + 3.014 1.947 0.291 + 2.207 0.888 -0.103 + 2.721 -0.360 -0.262 + 1.900 -1.431 -0.103 + 2.404 -2.663 0.294 + 0.539 -1.304 -0.328 + -0.001 0.000 -0.857 + -1.400 0.185 -0.325 + 0.860 1.119 -0.326 +A1A[A@H]2[A@@H]3A=A[A@@H](A3)[A@@H]2A1 + -2.409 -0.003 -0.299 + -1.762 1.138 0.145 + -0.386 0.736 0.112 + 1.033 1.166 0.269 + 1.544 0.637 -1.109 + 1.418 -0.691 -1.038 + 0.974 -1.145 0.338 + 1.668 0.025 1.169 + -0.466 -0.744 0.658 + -1.611 -1.118 -0.245 +A1AA[A@H]2[A@@H](A1)A[A@@H]1AAA[A@H]21 + -2.781 0.558 0.090 + -2.716 -0.868 0.201 + -1.387 -1.235 0.564 + -0.374 -0.848 -0.368 + -0.485 0.661 -0.673 + -1.923 1.072 -0.932 + 0.045 1.297 0.501 + 1.200 0.532 0.896 + 2.354 1.028 0.200 + 3.043 -0.150 -0.297 + 2.038 -1.138 -0.568 + 0.984 -0.914 0.384 +[AH2+]1AAA2(AA1)Aa1aaaaa1[A@H]1A=AAA21 + 3.839 1.032 0.239 + 2.924 0.873 1.390 + 1.996 -0.315 1.127 + 1.180 -0.047 -0.143 + 2.147 0.178 -1.312 + 3.070 1.354 -0.981 + 0.407 1.146 0.050 + -0.947 1.116 0.017 + -1.678 2.247 -0.316 + -3.058 2.203 -0.319 + -3.725 1.035 0.003 + -3.005 -0.102 0.335 + -1.637 -0.061 0.331 + -0.763 -1.243 0.627 + -1.359 -2.588 0.316 + -0.417 -3.240 -0.394 + 0.723 -2.425 -0.541 + 0.301 -1.155 -0.421 +A1A[A@H]2[A@@H]3AA[A@@H](A=A3)[A@H]2A1 + -2.383 -0.000 -0.199 + -1.741 -1.126 0.137 + -0.439 -0.770 0.821 + 0.733 -1.279 -0.027 + 2.039 -0.762 0.591 + 2.038 0.768 0.587 + 0.731 1.279 -0.034 + 0.603 0.662 -1.418 + 0.605 -0.669 -1.415 + -0.439 0.772 0.819 + -1.742 1.126 0.137 +A1AA[A@H]2[A@H](A1)AA[A@H]1AAAA[A@H]21 + -3.573 0.335 -0.506 + -2.943 1.554 0.160 + -1.454 1.602 -0.187 + -0.747 0.370 0.404 + -1.403 -0.894 -0.144 + -2.910 -0.961 -0.026 + -0.692 -2.151 0.328 + 0.777 -2.138 -0.099 + 1.502 -0.874 0.358 + 2.758 -0.794 -0.317 + 3.587 0.341 -0.260 + 2.889 1.691 -0.140 + 1.505 1.554 0.467 + 0.708 0.371 -0.032 +A1AA[A@@H]2[A@H](A1)AA[A@@H]1AAAA=A21 + -2.585 -0.771 -1.116 + -1.791 -1.831 -0.348 + -1.619 -1.373 1.101 + -0.875 -0.044 1.146 + -1.626 1.024 0.345 + -1.812 0.548 -1.099 + -0.832 2.218 0.326 + 0.388 2.076 -0.404 + 1.292 1.059 0.299 + 2.552 0.817 -0.513 + 3.218 -0.490 -0.081 + 2.260 -1.648 -0.416 + 0.930 -1.389 0.231 + 0.505 -0.200 0.534 +A1AA[AH+]2AAa3a4aaaaa4[aH]a3[A@@H]2A1 + 3.718 -1.726 0.150 + 4.336 -0.382 0.473 + 3.720 0.852 -0.148 + 2.269 0.823 0.129 + 1.620 2.017 -0.458 + 0.204 2.150 0.118 + -0.484 0.817 -0.026 + -1.892 0.497 0.059 + -3.031 1.274 0.295 + -4.237 0.619 0.308 + -4.336 -0.747 0.099 + -3.225 -1.541 -0.131 + -1.987 -0.903 -0.156 + -0.720 -1.372 -0.356 + 0.174 -0.338 -0.275 + 1.674 -0.415 -0.429 + 2.201 -1.621 0.352 +A1AA[A@H]2[A@H](A1)AA=A1A=AAA[A@@H]21 + -3.410 -0.396 0.672 + -2.947 -1.455 -0.321 + -1.426 -1.588 -0.260 + -0.771 -0.265 -0.657 + -1.271 0.865 0.223 + -2.772 0.964 0.387 + -0.650 2.188 -0.238 + 0.845 2.054 -0.057 + 1.437 0.879 -0.159 + 2.877 0.776 0.174 + 3.444 -0.411 0.292 + 2.706 -1.709 0.163 + 1.198 -1.516 0.350 + 0.741 -0.385 -0.567 +A1AA[A@H]2AA[A@H]3AAA[A@@H]3[A@@H]2A1 + -2.696 -1.581 -0.169 + -3.335 -0.203 -0.272 + -2.539 0.916 0.397 + -1.093 0.894 -0.084 + -0.229 2.035 0.414 + 1.136 2.015 -0.297 + 1.584 0.599 -0.555 + 3.052 0.311 -0.316 + 3.061 -1.093 0.178 + 1.775 -1.561 0.231 + 0.973 -0.375 0.480 + -0.502 -0.444 0.395 + -1.189 -1.515 -0.398 +A1AA[A@@H]2AA[A@H]3AAA[A@@H]3[A@H]2A1 + 2.776 1.544 -0.168 + 3.347 0.214 0.332 + 2.545 -0.950 -0.256 + 1.102 -0.871 0.233 + 0.310 -2.109 -0.161 + -1.152 -1.989 0.270 + -1.723 -0.735 -0.360 + -3.147 -0.339 0.042 + -3.069 1.182 0.149 + -1.794 1.580 -0.125 + -0.944 0.473 0.244 + 0.454 0.411 -0.323 + 1.291 1.585 0.126 +a1aaa2a(a1)[AH+]A[a+]1a2[aH]a2aaaaa12 + -4.369 0.280 -0.077 + -3.745 1.514 -0.172 + -2.367 1.599 -0.120 + -1.617 0.443 0.026 + -2.246 -0.810 0.148 + -3.631 -0.876 0.082 + -1.487 -1.965 0.422 + -0.200 -1.971 -0.326 + 0.514 -0.706 -0.125 + -0.141 0.444 0.023 + 0.737 1.476 0.125 + 1.997 0.935 0.079 + 3.263 1.504 0.154 + 4.344 0.641 0.072 + 4.181 -0.725 -0.079 + 2.943 -1.312 -0.156 + 1.828 -0.465 -0.078 +A1AA=A2Aa3[aH]a4aaaaa4[a+]3A[A@@H]2A1 + -3.988 1.220 0.653 + -4.449 -0.240 0.555 + -3.249 -1.130 0.400 + -2.144 -0.763 -0.187 + -1.072 -1.673 -0.278 + 0.192 -1.106 -0.153 + 1.374 -1.781 -0.062 + 2.368 -0.839 0.034 + 3.749 -0.941 0.145 + 4.464 0.244 0.222 + 3.840 1.479 0.190 + 2.467 1.606 0.080 + 1.725 0.421 0.002 + 0.402 0.196 -0.108 + -0.658 1.214 -0.170 + -1.917 0.599 -0.792 + -3.098 1.493 -0.526 +A1AAa2a3aaaaa3a3AAA[A@@H]([AH2+]1)a23 + -3.084 -1.854 -0.198 + -1.994 -2.205 0.807 + -0.647 -2.318 0.090 + -0.010 -0.994 0.050 + 1.335 -0.754 -0.009 + 2.433 -1.611 -0.055 + 3.685 -1.024 -0.103 + 3.857 0.351 -0.117 + 2.794 1.219 -0.080 + 1.517 0.652 -0.026 + 0.188 1.226 0.023 + -0.205 2.682 0.030 + -1.656 2.791 0.513 + -2.527 1.814 -0.281 + -2.188 0.376 0.127 + -2.810 -0.554 -0.843 + -0.687 0.199 0.064 +A1=A[A@@H]2[A@H]3AA[A@H](A3)[A@@H]2A1 + 2.312 0.047 0.218 + 1.700 1.067 -0.080 + 0.377 0.758 -0.687 + -0.760 1.177 0.320 + -2.097 0.786 -0.381 + -2.110 -0.759 -0.365 + -0.778 -1.156 0.342 + -0.633 0.019 1.371 + 0.348 -0.797 -0.673 + 1.645 -1.144 -0.066 +a1aaa2a(a1)A[A@@H]1AAa3aaaaa3[A@@H]21 + 3.995 0.837 0.260 + 3.133 1.811 -0.202 + 1.809 1.527 -0.506 + 1.379 0.223 -0.328 + 2.253 -0.761 0.158 + 3.573 -0.472 0.450 + 1.516 -2.077 0.287 + 0.052 -1.638 0.383 + -0.990 -2.599 -0.147 + -2.248 -1.854 -0.337 + -2.347 -0.480 -0.109 + -3.558 0.104 0.222 + -3.633 1.481 0.425 + -2.494 2.274 0.286 + -1.283 1.688 -0.038 + -1.207 0.333 -0.231 + 0.047 -0.399 -0.569 +A1=A[A@H]2[A@@H]3AA[A@@H](A3)[A@H]2A1 + -2.326 0.102 0.221 + -1.669 1.161 -0.087 + -0.340 0.764 -0.688 + 0.789 1.150 0.314 + 2.108 0.714 -0.395 + 2.075 -0.832 -0.365 + 0.740 -1.183 0.359 + 0.639 0.006 1.378 + -0.372 -0.789 -0.660 + -1.646 -1.093 -0.078 +A1A[A@@H]2AA[A@H]3AAA[A@@H]3[A@@H]2A1 + 2.516 0.935 -0.739 + 2.782 -0.139 0.174 + 1.510 -0.535 0.748 + 0.974 -1.679 -0.107 + -0.451 -1.812 -0.045 + -1.104 -0.640 -0.434 + -2.527 -0.639 -0.454 + -2.927 0.685 -0.033 + -1.738 1.432 0.327 + -0.800 0.411 0.669 + 0.661 0.753 0.603 + 1.106 1.231 -0.708 +A1Aa2aa3AA4(Aa3aa2A1)Aa1aa2AAAa2aa1A4 + -7.008 0.274 -0.289 + -6.176 -1.005 -0.527 + -4.739 -0.593 -0.284 + -3.555 -1.214 -0.648 + -2.337 -0.651 -0.320 + -0.929 -1.120 -0.605 + 0.001 -0.067 -0.003 + -0.896 0.967 0.622 + -2.297 0.549 0.385 + -3.495 1.170 0.752 + -4.707 0.600 0.417 + -6.120 1.069 0.692 + 0.936 -0.667 1.009 + 2.315 -0.399 0.564 + 3.539 -0.739 1.159 + 4.729 -0.377 0.560 + 6.158 -0.619 0.997 + 7.005 0.380 0.180 + 6.139 0.597 -1.079 + 4.718 0.323 -0.635 + 3.512 0.660 -1.229 + 2.315 0.307 -0.639 + 0.891 0.557 -1.079 +a1aaa2AA[A@@H]3[A@@H](Aa4aaaaa34)a2a1 + 3.701 1.511 -0.006 + 4.285 0.334 0.439 + 3.529 -0.827 0.490 + 2.200 -0.807 0.097 + 1.470 -1.954 0.161 + 0.073 -1.777 0.415 + -0.531 -0.929 -0.703 + 0.184 0.433 -0.813 + -0.579 1.281 0.065 + -1.846 0.820 0.123 + -2.995 1.486 0.550 + -4.191 0.777 0.518 + -4.252 -0.537 0.086 + -3.112 -1.209 -0.339 + -1.925 -0.509 -0.309 + 1.615 0.376 -0.377 + 2.379 1.525 -0.399 +a1aaa2A=A[A@@]3(Aa2a1)Aa1aaaaa1[AH+]3 + 4.289 1.165 0.546 + 4.590 0.488 -0.623 + 3.678 -0.392 -1.174 + 2.454 -0.594 -0.546 + 1.450 -1.528 -1.102 + 0.200 -1.445 -0.648 + -0.152 -0.417 0.387 + 0.950 -0.121 1.235 + 2.151 0.093 0.638 + 3.074 0.971 1.177 + -0.658 0.872 -0.297 + -2.150 0.678 -0.307 + -3.125 1.343 -1.024 + -4.440 0.937 -0.830 + -4.757 -0.086 0.040 + -3.785 -0.758 0.765 + -2.460 -0.359 0.581 + -1.313 -0.848 1.186 +a1aaa2a(a1)A[A@@H]1[AH2+]AAa3aaaa2a13 + -4.007 0.608 0.095 + -3.794 -0.744 0.317 + -2.503 -1.259 0.275 + -1.430 -0.408 0.021 + -1.655 0.948 -0.216 + -2.940 1.450 -0.166 + -0.496 1.852 -0.534 + 0.744 1.440 0.256 + 1.899 2.210 -0.252 + 3.115 1.838 0.492 + 3.512 0.409 0.164 + 2.322 -0.499 0.032 + 2.555 -1.861 -0.128 + 1.504 -2.753 -0.230 + 0.195 -2.288 -0.175 + -0.041 -0.922 -0.023 + 1.028 -0.029 0.080 +A1AA[A@@H]2A[A@H]3AAA[A@@H]3A[A@H]2A1 + 3.367 0.694 -0.460 + 3.457 -0.595 0.365 + 2.163 -1.357 0.197 + 0.856 -0.634 0.435 + -0.289 -1.539 -0.050 + -1.415 -0.645 -0.539 + -2.822 -1.223 -0.326 + -3.635 -0.024 0.143 + -2.828 1.068 0.184 + -1.482 0.580 0.416 + -0.364 1.527 0.028 + 0.861 0.678 -0.357 + 2.125 1.475 -0.031 +A1=AA=A2A(A1)A[A@H]1A[AH2+]A[A@@H]2A1 + 2.913 -0.535 0.439 + 2.848 0.781 0.085 + 1.616 1.314 -0.312 + 0.510 0.527 -0.369 + 0.593 -0.797 -0.103 + 1.752 -1.318 0.372 + -0.500 -1.736 -0.357 + -1.843 -1.039 -0.488 + -2.376 -0.603 0.869 + -1.530 0.439 1.459 + -1.482 1.622 0.570 + -0.799 1.188 -0.737 + -1.705 0.162 -1.428 +A1A[A@H]2AAA[A@@H]2[A@H]2AAA[A@@H]2A1 + -0.180 2.341 -0.633 + 1.066 1.999 0.203 + 1.581 0.666 -0.218 + 2.952 0.202 0.270 + 2.814 -1.321 0.268 + 1.562 -1.655 -0.159 + 0.715 -0.529 0.159 + -0.650 -0.433 -0.459 + -1.352 -1.761 -0.580 + -2.651 -1.663 0.204 + -2.925 -0.139 0.319 + -1.501 0.422 0.519 + -1.432 1.874 0.106 +A1AA[A@H]2A[A@@H]3AAA[A@@H]3A[A@H]2A1 + 2.989 1.026 0.260 + 3.163 -0.490 0.400 + 2.265 -1.182 -0.601 + 0.798 -0.794 -0.623 + 0.180 -1.186 0.721 + -1.244 -0.715 0.851 + -2.189 -1.349 -0.186 + -3.166 -0.229 -0.508 + -2.878 0.839 0.267 + -1.429 0.788 0.559 + -0.725 1.177 -0.743 + 0.729 0.733 -0.768 + 1.503 1.384 0.376 +a1aaa2AA[A@]3(AA[A@H]4AAA[AH+]34)a2a1 + 2.799 -1.772 -0.397 + 3.700 -0.732 -0.534 + 3.287 0.573 -0.362 + 1.958 0.853 -0.050 + 1.309 2.069 0.169 + 0.004 1.905 0.452 + -0.265 0.422 0.424 + -0.775 -0.067 1.783 + -1.900 -1.069 1.463 + -1.995 -1.121 -0.073 + -3.470 -0.971 -0.484 + -3.559 0.400 -1.193 + -2.315 1.151 -0.653 + -1.316 0.068 -0.550 + 1.062 -0.202 0.087 + 1.478 -1.504 -0.086 +A1AA[A@H]2A[A@H]3AAA[A@@H]3A[A@@H]2A1 + -3.283 -0.707 0.213 + -3.319 0.651 -0.226 + -2.138 1.344 0.197 + -0.941 0.729 -0.271 + 0.306 1.512 0.157 + 1.499 0.718 -0.357 + 2.790 1.164 0.066 + 3.606 -0.031 -0.043 + 2.743 -1.187 0.063 + 1.448 -0.674 0.330 + 0.315 -1.365 -0.157 + -0.887 -0.705 0.256 + -2.134 -1.447 -0.222 +A1AA[A@@H]2AA[A@@H]3AAA[A@H]3[A@H]2A1 + -2.617 1.582 0.091 + -3.120 0.389 -0.713 + -2.553 -0.936 -0.182 + -1.050 -0.856 -0.061 + -0.384 -2.124 0.476 + 1.084 -2.043 0.028 + 1.480 -0.684 -0.476 + 2.978 -0.349 -0.420 + 2.966 1.120 -0.297 + 1.812 1.538 0.289 + 0.997 0.330 0.598 + -0.503 0.384 0.636 + -1.089 1.651 0.037 +a1aaa2A=[A+]A3([A+]=Aa4aaaaa4A3)Aa2a1 + -4.180 -0.528 -1.159 + -4.250 -1.324 -0.023 + -3.324 -1.189 0.971 + -2.277 -0.261 0.833 + -1.281 -0.173 1.827 + -0.143 0.465 1.522 + 0.009 1.048 0.046 + 1.068 2.238 0.064 + 2.368 1.923 -0.023 + 2.710 0.560 -0.149 + 4.025 0.145 0.129 + 4.340 -1.183 0.100 + 3.372 -2.126 -0.219 + 2.086 -1.738 -0.530 + 1.741 -0.390 -0.520 + 0.487 -0.033 -0.870 + -1.314 1.563 -0.423 + -2.241 0.591 -0.290 + -3.188 0.421 -1.294 +A1AAA2=A(A1)A=A1A(A2)Aa2aa3aaaaa3aa12 + 5.329 -1.443 0.278 + 5.699 -0.279 -0.302 + 4.890 0.868 0.065 + 3.426 0.520 0.024 + 2.981 -0.765 0.004 + 3.931 -1.936 -0.019 + 1.603 -1.017 -0.003 + 0.706 0.029 -0.004 + 1.163 1.316 0.012 + 2.486 1.572 0.021 + 0.010 2.225 0.011 + -1.221 1.356 0.004 + -2.550 1.640 0.003 + -3.460 0.563 -0.005 + -4.846 0.780 -0.006 + -5.695 -0.286 -0.016 + -5.204 -1.590 -0.025 + -3.866 -1.838 -0.023 + -2.957 -0.763 -0.013 + -1.641 -0.980 -0.010 + -0.776 0.022 -0.002 +A1A[A@@H]2[A@@H]3AA[A@@H](A3)[A@H]2A1 + 2.523 -0.064 0.126 + 1.810 1.111 0.241 + 0.494 0.756 -0.212 + -0.904 1.159 -0.402 + -1.812 0.835 0.810 + -1.984 -0.725 0.785 + -0.934 -1.168 -0.310 + -1.266 -0.049 -1.336 + 0.361 -0.702 0.393 + 1.710 -1.152 -0.096 +A1AA[A@H]2AA[A@@H]3AAA[A@@H]3[A@H]2A1 + -2.848 -1.135 0.517 + -3.275 0.224 -0.051 + -2.291 0.617 -1.130 + -0.815 0.575 -0.812 + -0.479 1.677 0.197 + 1.030 1.700 0.401 + 1.572 0.375 0.902 + 3.031 0.269 0.461 + 3.074 -0.514 -0.630 + 1.905 -1.118 -0.917 + 0.968 -0.857 0.243 + -0.469 -0.771 -0.183 + -1.400 -1.048 0.999 +A1A[A@H]2[A@@H]3AA[A@@H](A3)[A@@H]2A1 + 2.487 0.078 0.330 + 1.714 1.284 -0.149 + 0.351 0.749 -0.037 + -1.068 1.147 -0.240 + -1.686 0.636 1.123 + -1.360 -0.905 1.029 + -0.908 -1.185 -0.420 + -1.645 0.002 -1.170 + 0.516 -0.697 -0.647 + 1.600 -1.111 0.181 +A1AAA2(AA1)Aa1aaaaa1[A+]1AAAA[A@@H]21 + -3.503 1.457 0.792 + -2.431 1.265 1.575 + -1.245 0.888 1.075 + -1.042 0.657 -0.395 + -2.316 0.899 -1.152 + -3.444 1.280 -0.537 + 0.054 1.592 -0.915 + 1.400 1.133 -0.414 + 2.463 2.018 -0.497 + 3.724 1.646 -0.058 + 3.923 0.376 0.468 + 2.866 -0.504 0.555 + 1.594 -0.130 0.117 + 0.545 -1.063 0.295 + 1.041 -2.437 0.077 + -0.096 -3.409 0.404 + -1.244 -3.133 -0.471 + -1.718 -1.752 -0.299 + -0.578 -0.785 -0.628 +A1AA2=A[A@@H]3Aa4aaaaa4[A@@H](A3)A2A1 + 3.203 -1.741 0.114 + 3.249 -0.225 1.061 + 1.846 0.565 0.321 + 1.337 1.727 0.566 + 0.178 2.180 -0.210 + -1.039 1.868 0.457 + -1.532 0.606 0.387 + -2.600 0.267 1.216 + -3.148 -0.997 1.159 + -2.638 -1.935 0.280 + -1.575 -1.606 -0.538 + -1.021 -0.340 -0.482 + 0.149 -0.013 -1.385 + 0.183 1.511 -1.589 + 1.379 -0.356 -0.611 + 2.035 -1.506 -0.748 +A1A[A@H]2AAa3a([aH]a4aaaaa34)[A@H]2A1 + -3.734 -0.915 0.754 + -3.975 0.197 0.038 + -2.667 0.622 -0.625 + -2.064 1.742 0.191 + -0.597 2.010 -0.076 + 0.167 0.719 -0.145 + -0.408 -0.482 -0.373 + 0.559 -1.459 -0.369 + 1.783 -0.902 -0.139 + 3.058 -1.455 -0.042 + 4.103 -0.582 0.203 + 3.908 0.782 0.348 + 2.664 1.355 0.258 + 1.589 0.495 0.011 + -1.873 -0.687 -0.592 + -2.509 -1.436 0.559 +a1aaa2a(a1)AAa1aa3AAa4aaaaa4a3[a+]a21 + -4.865 -1.810 0.180 + -3.707 -2.463 0.565 + -2.494 -1.803 0.528 + -2.445 -0.480 0.101 + -3.614 0.177 -0.284 + -4.819 -0.494 -0.244 + -3.551 1.611 -0.739 + -2.508 2.374 0.078 + -1.190 1.651 0.040 + -0.000 2.358 -0.002 + 1.190 1.650 -0.040 + 2.509 2.374 -0.079 + 3.550 1.609 0.738 + 3.614 0.176 0.287 + 4.819 -0.494 0.248 + 4.865 -1.809 -0.179 + 3.708 -2.461 -0.569 + 2.495 -1.801 -0.531 + 2.445 -0.479 -0.100 + 1.159 0.257 -0.043 + -0.000 -0.398 0.000 + -1.159 0.257 0.044 +A1A=AA2=A(A1)[A@@]1(A=AA2)AAa2aaaaa12 + 2.311 -2.246 0.087 + 3.305 -1.555 0.626 + 3.255 -0.236 0.742 + 2.194 0.444 0.317 + 1.136 -0.248 -0.255 + 1.223 -1.631 -0.365 + -0.080 0.482 -0.744 + 0.204 1.951 -0.877 + 1.286 2.510 -0.285 + 2.153 1.788 0.446 + -0.521 -0.082 -2.080 + -1.772 -0.559 -1.915 + -2.228 -0.385 -0.620 + -3.455 -0.741 -0.057 + -3.647 -0.444 1.283 + -2.674 0.176 2.041 + -1.448 0.536 1.492 + -1.250 0.244 0.159 +A1AA=A2A=A3[A@H](A[A@H]2A1)Aa1aaaaa31 + -4.360 0.330 -0.700 + -4.226 -1.184 -0.515 + -2.783 -1.538 -0.300 + -1.907 -0.741 0.253 + -0.583 -1.188 0.407 + 0.391 -0.239 0.180 + 0.098 1.091 0.010 + -1.303 1.654 0.037 + -2.224 0.647 0.747 + -3.659 0.999 0.460 + 1.295 1.815 -0.193 + 2.414 0.850 -0.151 + 3.779 1.014 -0.293 + 4.567 -0.138 -0.201 + 4.015 -1.378 0.019 + 2.637 -1.559 0.165 + 1.843 -0.427 0.077 +A1=AA=A2A(A1)A[A@@H]1A[AH2+]A[A@H]2A1 + -2.914 0.534 -0.439 + -2.848 -0.782 -0.087 + -1.616 -1.314 0.311 + -0.511 -0.525 0.370 + -0.595 0.798 0.102 + -1.754 1.318 -0.371 + 0.499 1.738 0.352 + 1.844 1.040 0.483 + 2.387 0.602 -0.869 + 1.529 -0.445 -1.459 + 1.481 -1.626 -0.564 + 0.798 -1.186 0.742 + 1.705 -0.157 1.427 +A1AA[A+]2a3aaaaa3AA3(AAAAA3)[A@H]2AA1 + 1.281 -3.302 -0.633 + 0.138 -3.388 0.318 + -0.994 -2.450 -0.003 + -0.594 -1.073 0.354 + -1.662 -0.183 0.094 + -2.902 -0.554 0.636 + -3.991 0.286 0.553 + -3.878 1.515 -0.083 + -2.661 1.883 -0.636 + -1.572 1.034 -0.546 + -0.267 1.470 -1.168 + 0.882 0.798 -0.418 + 0.941 1.324 0.988 + 1.996 2.014 1.445 + 3.080 2.239 0.690 + 3.169 1.774 -0.565 + 2.173 1.087 -1.139 + 0.667 -0.721 -0.389 + 1.730 -1.277 0.594 + 2.462 -2.475 -0.088 +a1aaa2a(a1)[AH+]AA1=A2A2(A=AA1)AA=AA2 + -3.658 -0.430 0.132 + -2.718 -1.437 0.272 + -1.369 -1.140 0.239 + -0.962 0.178 0.057 + -1.913 1.197 -0.088 + -3.262 0.883 -0.053 + -1.484 2.518 -0.296 + -0.291 2.803 0.528 + 0.806 1.804 0.230 + 0.480 0.529 0.012 + 1.469 -0.553 -0.263 + 2.733 -0.095 -0.893 + 3.242 1.116 -0.760 + 2.470 2.370 0.192 + 0.693 -1.862 -1.282 + 0.705 -3.293 -0.252 + 1.240 -3.111 0.954 + 1.825 -1.478 1.271 +A1AA[A@H]2A[A@@H]3AAA[A@H]3A[A@@H]2A1 + 3.369 0.692 0.458 + 3.458 -0.596 -0.368 + 2.163 -1.358 -0.198 + 0.856 -0.634 -0.433 + -0.289 -1.539 0.052 + -1.415 -0.647 0.541 + -2.822 -1.224 0.324 + -3.634 -0.024 -0.146 + -2.827 1.069 -0.183 + -1.480 0.581 -0.412 + -0.363 1.532 -0.034 + 0.863 0.677 0.361 + 2.126 1.475 0.033 +A1A[A@H]2[A@@H]3AA[A@@H](AA3)[A@H]2A1 + -2.555 -0.020 0.024 + -1.673 -1.161 -0.051 + -0.517 -0.779 0.724 + 0.746 -1.286 -0.031 + 1.974 -0.777 0.733 + 1.973 0.752 0.745 + 0.735 1.281 0.016 + 0.759 0.784 -1.437 + 0.765 -0.690 -1.381 + -0.523 0.762 0.715 + -1.680 1.137 -0.061 +A1A[A@H]2[A@@H]3A=A[A@@H](A3)[A@H]2A1 + -2.331 0.003 0.222 + -1.671 1.125 -0.085 + -0.334 0.772 -0.697 + 0.787 1.160 0.319 + 2.079 0.667 -0.344 + 2.078 -0.671 -0.363 + 0.793 -1.148 0.325 + 0.612 0.003 1.381 + -0.338 -0.785 -0.689 + -1.674 -1.126 -0.069 +A1A[A@@H]2[A@H]3A=A[A@H](A3)[A@@H]2A1 + 2.330 -0.005 0.220 + 1.676 1.124 -0.074 + 0.337 0.786 -0.689 + -0.802 1.148 0.316 + -2.090 0.653 -0.353 + -2.082 -0.665 -0.348 + -0.788 -1.139 0.325 + -0.583 -0.003 1.393 + 0.332 -0.771 -0.699 + 1.668 -1.126 -0.088 +A1A[A@@H]2A[A@H]3AAA[A@@H]3AA[A@H]2A1 + 3.339 0.563 0.669 + 2.224 1.487 0.190 + 1.364 0.627 -0.714 + -0.034 1.108 -0.952 + -0.966 0.655 0.159 + -2.177 1.558 0.289 + -3.348 0.659 0.284 + -2.947 -0.630 0.249 + -1.602 -0.675 -0.307 + -0.799 -1.847 0.199 + 0.631 -1.902 -0.398 + 1.407 -0.722 0.040 + 2.914 -0.884 0.293 +a1aaa2A=A[A@]3(Aa2a1)Aa1aaaaa1[AH+]3 + 3.645 -1.882 0.418 + 4.397 -0.966 -0.297 + 3.878 0.279 -0.598 + 2.593 0.606 -0.179 + 1.999 1.927 -0.482 + 0.681 2.066 -0.343 + -0.150 0.899 0.100 + 0.578 0.016 0.939 + 1.833 -0.324 0.545 + 2.366 -1.565 0.839 + -0.686 0.134 -1.130 + -2.074 -0.257 -0.699 + -2.941 -1.185 -1.240 + -4.172 -1.342 -0.612 + -4.511 -0.602 0.502 + -3.648 0.333 1.051 + -2.408 0.501 0.429 + -1.381 1.369 0.761 +a1aaa2A[A@@H]3[AH2+]AA[A@@H](A3)a2a1 + -2.854 -0.773 -0.155 + -2.939 0.585 -0.405 + -1.821 1.380 -0.265 + -0.606 0.829 0.126 + 0.563 1.762 0.292 + 1.873 1.010 0.447 + 2.453 0.550 -0.833 + 1.588 -0.474 -1.468 + 1.457 -1.676 -0.527 + 0.773 -1.189 0.763 + 1.687 -0.158 1.434 + -0.523 -0.523 0.363 + -1.650 -1.322 0.234 +A1=A[A@@H]2[A@H]3AA[A@H](A3)[A@H]2A1 + -2.494 0.068 0.227 + -1.752 1.153 -0.064 + -0.393 0.690 -0.109 + 1.003 1.185 -0.327 + 1.638 0.766 1.064 + 1.402 -0.769 1.073 + 0.984 -1.157 -0.354 + 1.662 0.015 -1.173 + -0.467 -0.785 -0.667 + -1.581 -1.167 0.330 +A1A[A@H]2AAA[A@@H]2[A@H]2AAA[A@H]2A1 + -0.199 2.089 0.743 + 1.327 1.863 0.558 + 1.412 0.646 -0.394 + 2.809 0.070 -0.364 + 2.674 -1.321 0.093 + 1.397 -1.622 0.373 + 0.541 -0.468 0.223 + -0.655 -0.736 -0.662 + -1.530 -1.859 -0.084 + -2.757 -1.206 0.515 + -2.586 0.294 0.372 + -1.579 0.479 -0.790 + -0.852 1.776 -0.585 +A1A[A@@H]2AA[A@H]3AAA[A@H]3[A@@H]2A1 + -2.793 -0.757 -0.183 + -2.411 0.632 -0.184 + -1.246 0.673 0.645 + -0.407 1.897 0.478 + 0.607 1.819 -0.485 + 1.336 0.645 -0.670 + 2.428 0.487 0.250 + 2.551 -0.915 0.522 + 1.550 -1.628 -0.216 + 0.551 -0.649 -0.582 + -0.557 -0.664 0.452 + -1.606 -1.544 -0.026 +a1aaa2AA[A@@]3(AAa4aaaaa34)[AH+]a2a1 + 3.619 1.030 1.169 + 4.032 0.954 -0.152 + 3.279 0.271 -1.084 + 2.091 -0.342 -0.691 + 1.249 -1.078 -1.651 + 0.028 -1.506 -1.269 + -0.537 -1.118 0.020 + -1.516 -2.172 0.494 + -2.720 -1.575 0.604 + -2.667 -0.232 0.265 + -3.689 0.719 0.252 + -3.354 2.004 -0.142 + -2.063 2.346 -0.510 + -1.035 1.402 -0.499 + -1.365 0.123 -0.108 + 0.509 -0.959 1.082 + 1.684 -0.278 0.653 + 2.450 0.416 1.574 +a1aaa2a(a1)A[A@H]1[AH2+]AAa3aaaa2a13 + -4.006 -0.609 0.114 + -3.786 0.752 0.311 + -2.499 1.260 0.258 + -1.430 0.404 0.005 + -1.657 -0.954 -0.209 + -2.940 -1.457 -0.144 + -0.498 -1.857 -0.538 + 0.744 -1.441 0.245 + 1.896 -2.221 -0.247 + 3.114 -1.842 0.483 + 3.510 -0.409 0.172 + 2.321 0.500 0.039 + 2.555 1.866 -0.114 + 1.499 2.759 -0.218 + 0.193 2.290 -0.173 + -0.042 0.923 -0.039 + 1.021 0.028 0.062 +A1A[A@@H]2AAA=A3AA=A[A@@H]3[A@@H]2A1 + 0.086 -1.292 1.309 + 1.531 -0.950 1.002 + 1.589 -0.874 -0.530 + 2.150 0.461 -1.012 + 1.910 1.554 0.013 + 0.663 1.523 0.781 + -0.440 0.945 0.355 + -1.755 0.845 0.999 + -2.699 0.326 0.002 + -2.089 0.022 -1.133 + -0.603 0.292 -1.009 + 0.121 -1.064 -0.960 + -0.469 -1.793 0.188 +a1aaa2AA[A@H]3[A@@H](Aa4aaaaa34)a2a1 + -3.602 -1.571 0.423 + -4.234 -0.357 0.618 + -3.583 0.827 0.330 + -2.286 0.814 -0.155 + -1.600 2.105 -0.490 + -0.083 2.089 -0.321 + 0.383 0.746 0.171 + -0.224 -0.336 -0.785 + 0.652 -1.539 -0.410 + 1.999 -0.917 -0.123 + 3.250 -1.502 -0.145 + 4.342 -0.687 0.147 + 4.180 0.655 0.445 + 2.925 1.245 0.475 + 1.833 0.440 0.195 + -1.653 -0.417 -0.322 + -2.300 -1.595 -0.053 +A1A[A@H]2AAa3a(aaa4aaaaa34)[A@@H]2A1 + -4.370 0.755 0.291 + -4.052 -0.762 0.322 + -2.531 -0.851 0.331 + -1.885 -2.018 -0.382 + -0.376 -1.934 -0.128 + 0.155 -0.525 -0.158 + -0.629 0.587 -0.271 + -0.076 1.867 -0.225 + 1.262 2.060 -0.083 + 2.110 0.944 0.009 + 3.501 1.096 0.142 + 4.293 -0.009 0.223 + 3.745 -1.289 0.176 + 2.402 -1.473 0.051 + 1.553 -0.355 -0.033 + -2.100 0.423 -0.446 + -3.003 1.487 0.182 +A1AA[A@H]2AA[A@H]3AAA[A@H]3[A@@H]2A1 + -2.531 -1.346 0.341 + -3.117 -0.061 0.123 + -2.282 1.038 0.507 + -0.963 0.937 -0.264 + -0.038 1.927 0.193 + 1.170 1.934 -0.570 + 1.880 0.600 -0.516 + 2.369 0.291 0.801 + 2.536 -1.140 0.788 + 1.677 -1.697 -0.218 + 0.944 -0.592 -0.808 + -0.348 -0.441 -0.004 + -1.294 -1.445 -0.373 +a1aaa2Aa3aaa4Aa5aaaaa5[AH+]a4a3Aa2a1 + -4.899 -2.051 -0.000 + -5.615 -0.866 0.001 + -4.958 0.350 -0.004 + -3.565 0.387 0.001 + -2.855 1.680 0.002 + -1.391 1.712 0.001 + -0.721 2.947 -0.000 + 0.676 2.973 -0.000 + 1.376 1.798 -0.000 + 3.155 1.753 -0.000 + 3.779 0.088 -0.000 + 5.122 -0.193 -0.001 + 5.535 -1.517 -0.000 + 4.590 -2.527 -0.000 + 3.239 -2.242 0.001 + 2.800 -0.919 -0.000 + 1.355 -0.773 -0.000 + 0.744 0.528 -0.000 + -0.658 0.501 0.001 + -1.363 -0.787 -0.000 + -2.838 -0.817 0.001 + -3.517 -2.034 -0.000 +A1AA=A2Aa3[aH]a4aaaaa4[a+]3A[A@H]2A1 + 3.982 -1.219 -0.664 + 4.448 0.239 -0.556 + 3.253 1.134 -0.388 + 2.146 0.764 0.193 + 1.072 1.673 0.281 + -0.191 1.107 0.151 + -1.373 1.781 0.058 + -2.367 0.840 -0.038 + -3.748 0.942 -0.150 + -4.463 -0.243 -0.222 + -3.840 -1.479 -0.185 + -2.467 -1.606 -0.074 + -1.725 -0.421 0.000 + -0.401 -0.196 0.109 + 0.659 -1.213 0.165 + 1.917 -0.600 0.791 + 3.091 -1.503 0.525 +A1AA[A@H]2A[A@H]3AAA[A@@H]3A[A@H]2A1 + 2.874 -0.820 -0.710 + 3.075 0.579 -0.556 + 2.322 1.150 0.494 + 1.019 0.688 0.792 + -0.025 1.396 -0.083 + -1.379 0.811 0.289 + -2.489 1.230 -0.508 + -3.425 0.130 -0.385 + -2.685 -1.067 -0.050 + -1.314 -0.695 -0.092 + -0.416 -1.317 0.797 + 0.925 -0.829 0.682 + 1.517 -1.262 -0.664 +A1AAA[A@@]23AAA[A@@H](AA2)[A@@H]3AA1 + -2.518 0.866 -0.534 + -3.148 -0.392 -0.077 + -2.083 -1.526 -0.122 + -1.015 -1.243 0.944 + 0.234 -0.565 0.412 + 0.867 0.206 1.450 + 2.234 0.507 1.216 + 2.582 0.883 -0.216 + 1.608 0.320 -1.250 + 1.782 -1.209 -1.159 + 1.184 -1.577 -0.001 + 0.131 0.383 -0.782 + -0.270 1.796 -0.314 + -1.593 1.551 0.435 +A1A=AA2=A(A1)[A@]1(A=AA2)AAa2aaaaa12 + -2.295 -2.255 0.060 + -3.296 -1.578 0.602 + -3.258 -0.260 0.733 + -2.200 0.433 0.320 + -1.134 -0.244 -0.252 + -1.207 -1.627 -0.375 + 0.078 0.499 -0.732 + -0.211 1.970 -0.840 + -1.301 2.514 -0.248 + -2.172 1.776 0.462 + 0.516 -0.040 -2.079 + 1.766 -0.522 -1.925 + 2.225 -0.371 -0.629 + 3.452 -0.740 -0.074 + 3.648 -0.465 1.270 + 2.680 0.147 2.040 + 1.453 0.518 1.500 + 1.251 0.248 0.164 +A1AA[A@H]2AA[A@@H]3AAA[A@H]3[A@H]2A1 + 2.443 1.550 0.479 + 3.202 0.248 0.469 + 2.677 -0.640 -0.648 + 1.162 -0.769 -0.680 + 0.673 -1.817 0.309 + -0.847 -2.032 0.206 + -1.497 -0.702 0.512 + -3.013 -0.594 0.251 + -3.155 0.918 0.068 + -1.951 1.439 -0.303 + -1.058 0.327 -0.553 + 0.426 0.560 -0.588 + 0.932 1.515 0.472 +A1AA[A@@H]2AAA[A@@]3(AA1)AAA[A@@H]23 + 2.720 1.145 -0.291 + 2.592 0.148 0.882 + 1.907 -1.177 0.513 + 0.410 -1.197 0.815 + -0.354 -2.336 0.164 + -0.869 -1.955 -1.224 + -1.685 -0.663 -1.138 + -0.795 0.463 -0.632 + 0.523 0.505 -1.365 + 1.386 1.575 -0.748 + -1.560 1.741 -0.367 + -2.339 1.420 0.937 + -1.596 0.266 1.615 + -0.339 0.067 0.838 +A1AA[AH+]2AAa3a4aaaaa4[aH]a3[A@H]2A1 + 3.723 1.721 0.146 + 4.334 0.376 0.477 + 3.713 -0.858 -0.140 + 2.267 -0.821 0.129 + 1.622 -2.014 -0.462 + 0.206 -2.149 0.113 + -0.484 -0.816 -0.030 + -1.891 -0.498 0.058 + -3.029 -1.275 0.294 + -4.236 -0.621 0.311 + -4.336 0.745 0.104 + -3.227 1.539 -0.133 + -1.988 0.902 -0.155 + -0.722 1.373 -0.356 + 0.173 0.350 -0.276 + 1.673 0.419 -0.430 + 2.207 1.621 0.353 +A1A[A@@H]2[A@H]3AA[A@H](A3)[A@@H]2A1 + 2.349 0.006 -0.212 + 1.691 -1.123 0.076 + 0.344 -0.792 0.679 + -0.783 -1.169 -0.330 + -2.115 -0.764 0.373 + -2.105 0.782 0.366 + -0.769 1.165 -0.340 + -0.641 -0.007 -1.375 + 0.341 0.774 0.681 + 1.684 1.128 0.086 +A1A[A@@H]2[A@H]3A=A[A@H](A3)[A@H]2A1 + -2.419 0.011 -0.275 + -1.760 -1.141 0.108 + -0.386 -0.737 0.106 + 1.035 -1.161 0.273 + 1.561 -0.620 -1.096 + 1.428 0.696 -1.029 + 0.971 1.126 0.345 + 1.648 -0.028 1.162 + -0.474 0.737 0.674 + -1.600 1.116 -0.264 +a1aaa2A[A@@H]3AAa4aaaaa4[A@@H]3Aa2a1 + -4.173 -1.320 -0.683 + -4.657 -0.193 -0.041 + -3.779 0.717 0.508 + -2.402 0.497 0.411 + -1.459 1.464 1.004 + 0.008 1.319 0.690 + 0.322 1.913 -0.686 + 1.826 1.844 -0.866 + 2.519 0.627 -0.390 + 3.873 0.444 -0.688 + 4.529 -0.679 -0.230 + 3.849 -1.621 0.522 + 2.508 -1.448 0.815 + 1.836 -0.330 0.361 + 0.370 -0.168 0.687 + -0.443 -0.891 -0.387 + -1.915 -0.636 -0.244 + -2.812 -1.540 -0.784 +a1aaa2AA3(AA[A@@H]4AAA[A@@H]34)Aa2a1 + -4.037 0.533 -0.755 + -4.128 0.324 0.610 + -3.007 -0.020 1.341 + -1.772 -0.161 0.705 + -0.447 -0.515 1.246 + 0.523 -0.514 0.090 + 1.052 -1.861 -0.080 + 2.510 -1.797 -0.075 + 2.803 -0.384 -0.567 + 3.967 0.395 -0.041 + 3.497 1.654 0.210 + 2.126 1.711 0.242 + 1.698 0.336 0.298 + -0.287 -0.152 -1.129 + -1.679 0.050 -0.684 + -2.825 0.398 -1.404 +a1aaa2a(a1)A[A@H]1A[A@@H]2Aa2aaaaa12 + 3.470 0.511 1.425 + 3.514 -0.807 1.027 + 2.588 -1.304 0.107 + 1.601 -0.471 -0.412 + 1.553 0.864 -0.008 + 2.488 1.361 0.916 + 0.510 1.744 -0.568 + -0.601 1.070 -1.353 + -0.001 0.044 -2.148 + 0.601 -1.014 -1.395 + -0.509 -1.718 -0.638 + -1.551 -0.862 -0.041 + -2.487 -1.396 0.862 + -3.470 -0.568 1.403 + -3.517 0.764 1.055 + -2.588 1.299 0.161 + -1.600 0.488 -0.391 +A1[AH2+]AA[AH2+]AAA[AH2+]AA[AH2+]AA1 + 1.286 2.504 0.411 + 2.202 1.682 -0.403 + 2.792 0.608 0.418 + 2.823 -0.688 -0.395 + 2.187 -1.766 0.385 + 1.193 -2.478 -0.440 + -0.040 -2.786 0.412 + -1.304 -2.538 -0.413 + -2.245 -1.718 0.373 + -2.749 -0.596 -0.440 + -2.776 0.673 0.414 + -2.188 1.778 -0.372 + -1.212 2.521 0.453 + 0.025 2.807 -0.401 +A1A[A@@H]2AA[A@H]3AAA[A@@H]3[A@H]2A1 + 2.923 0.901 -0.074 + 2.729 -0.533 -0.048 + 1.367 -0.724 0.294 + 0.642 -1.943 -0.217 + -0.749 -1.852 0.182 + -1.378 -0.683 -0.272 + -2.741 -0.440 0.027 + -2.883 0.999 0.059 + -1.576 1.595 -0.136 + -0.676 0.580 0.317 + 0.702 0.562 -0.289 + 1.641 1.543 0.152 +A1A[A@H]2[A@H]3AA[A@H](A=A3)[A@H]2A1 + 2.632 -0.006 -0.051 + 1.718 -1.173 0.053 + 0.469 -0.762 -0.756 + -0.781 -1.278 -0.033 + -0.739 -0.782 1.419 + -0.738 0.748 1.439 + -0.779 1.280 0.000 + -1.998 0.676 -0.683 + -1.998 -0.655 -0.700 + 0.478 0.781 -0.751 + 1.733 1.172 0.059 +A1A[A@@H]2A[A@H]3AAA[A@H]3AA[A@H]2A1 + 3.364 0.497 -0.370 + 2.240 1.448 0.012 + 0.937 0.656 -0.053 + 0.011 0.976 1.097 + -1.464 0.739 0.905 + -2.110 1.578 -0.173 + -2.568 0.634 -1.210 + -2.246 -0.630 -0.888 + -1.862 -0.712 0.503 + -0.826 -1.731 0.837 + 0.415 -1.828 -0.014 + 1.441 -0.801 0.142 + 2.668 -0.831 -0.788 +A1AAA2(AA1)[AH2+]AAa1a3aaaaa3[aH]a21 + 4.258 1.184 0.284 + 3.698 0.126 1.236 + 2.174 0.242 1.288 + 1.598 0.028 -0.112 + 2.157 1.083 -1.066 + 3.682 0.967 -1.117 + 1.967 -1.316 -0.603 + 1.273 -2.362 0.176 + -0.220 -2.363 -0.181 + -0.722 -0.944 -0.095 + -2.081 -0.454 -0.032 + -3.324 -1.096 -0.031 + -4.436 -0.295 0.041 + -4.346 1.085 0.110 + -3.131 1.747 0.112 + -1.983 0.960 0.039 + -0.655 1.278 0.019 + 0.093 0.135 -0.062 +A1A[A@H]2[A@@H]3AA[A@@H](A3)[A@H]2A1 + 2.348 -0.003 -0.214 + 1.692 1.125 0.076 + 0.344 0.785 0.670 + -0.776 1.170 -0.343 + -2.104 0.785 0.379 + -2.106 -0.777 0.367 + -0.771 -1.182 -0.330 + -0.654 -0.006 -1.375 + 0.340 -0.770 0.681 + 1.684 -1.125 0.086 +A1AAA2(AA1)Aa1aaaaa1[A+]1AAA[A@@H]21 + 3.691 0.971 -0.701 + 3.507 0.984 0.628 + 2.305 0.761 1.179 + 1.089 0.483 0.343 + 1.432 0.502 -1.119 + 2.679 0.737 -1.550 + 0.016 1.541 0.632 + -1.358 1.051 0.250 + -2.413 1.947 0.332 + -3.704 1.549 0.021 + -3.949 0.242 -0.376 + -2.903 -0.652 -0.469 + -1.605 -0.254 -0.165 + -0.464 -1.161 -0.272 + -0.846 -2.582 -0.101 + 0.565 -3.207 0.068 + 1.460 -2.045 0.571 + 0.492 -0.867 0.723 +A1A[A@H]2[A@H]3A=A[A@H](A3)[A@@H]2A1 + 2.538 -0.045 -0.078 + 1.766 1.154 -0.284 + 0.472 0.770 0.212 + -0.941 1.145 0.393 + -1.836 0.703 -0.764 + -1.904 -0.615 -0.829 + -0.940 -1.169 0.264 + -1.275 -0.082 1.362 + 0.388 -0.710 -0.356 + 1.736 -1.152 0.082 +A1A[A@H]2AA[A@@H]3AAA[A@@H]3[A@H]2A1 + -2.608 0.763 -0.379 + -2.195 -0.618 -0.350 + -1.248 -0.672 0.733 + -0.320 -1.862 0.640 + 0.441 -1.800 -0.564 + 1.257 -0.658 -0.697 + 2.212 -0.520 0.369 + 2.573 0.876 0.333 + 1.510 1.611 -0.291 + 0.463 0.654 -0.605 + -0.501 0.664 0.586 + -1.583 1.565 0.224 +a1aaa2a3AAA[A@@H]4[AH2+]AAa(a2a1)a34 + -3.603 0.718 0.203 + -3.630 -0.660 0.067 + -2.485 -1.399 -0.091 + -1.271 -0.703 -0.110 + 0.097 -1.120 -0.256 + 0.786 -2.446 -0.420 + 2.039 -2.470 0.443 + 2.866 -1.208 0.488 + 2.351 -0.037 -0.333 + 2.823 1.244 0.253 + 2.110 2.376 -0.375 + 0.662 2.444 0.123 + 0.065 1.107 -0.016 + -1.239 0.717 0.033 + -2.421 1.437 0.191 + 0.845 0.001 -0.207 +A1AAA2(AA1)Aa1aaaaa1[A+]1AAAA[A@H]21 + 3.505 -1.434 -0.804 + 3.459 -1.256 0.525 + 2.333 -0.887 1.152 + 1.051 -0.647 0.406 + 1.243 -0.875 -1.067 + 2.425 -1.246 -1.578 + -0.034 -1.589 0.934 + -1.381 -1.146 0.419 + -2.432 -2.047 0.481 + -3.692 -1.691 0.026 + -3.900 -0.420 -0.495 + -2.856 0.475 -0.560 + -1.585 0.118 -0.105 + -0.559 1.079 -0.260 + -1.092 2.426 0.011 + -0.020 3.452 -0.373 + 1.216 3.132 0.357 + 1.727 1.754 0.290 + 0.585 0.794 0.644 +A1AAA2=A(A1)[A@@]1(A=AA2)AAa2aaaaa12 + -2.387 2.389 -0.332 + -3.049 1.810 0.924 + -3.412 0.349 0.651 + -2.167 -0.426 0.290 + -1.145 0.176 -0.349 + -1.196 1.541 -0.688 + 0.088 -0.607 -0.718 + -0.189 -2.082 -0.680 + -1.271 -2.554 -0.013 + -2.111 -1.727 0.629 + 0.560 -0.202 -2.099 + 1.802 0.307 -1.959 + 2.224 0.293 -0.641 + 3.431 0.727 -0.092 + 3.588 0.594 1.279 + 2.601 0.056 2.079 + 1.396 -0.386 1.544 + 1.230 -0.252 0.182 +A1A[A@H]2AAa3[aH]a4aaaaa4a3AAA(A1)A2 + -3.041 -0.922 -1.887 + -3.238 0.550 -1.460 + -2.226 0.870 -0.397 + -1.919 2.304 -0.019 + -0.816 2.134 1.040 + 0.331 1.303 0.656 + 1.375 1.801 -0.128 + 2.291 0.818 -0.324 + 3.502 0.795 -1.018 + 4.200 -0.400 -1.018 + 3.734 -1.531 -0.366 + 2.549 -1.539 0.324 + 1.819 -0.340 0.346 + 0.599 0.000 0.954 + -0.240 -0.933 1.796 + -1.094 -1.820 0.912 + -2.204 -1.300 0.386 + -3.040 -1.854 -0.668 + -2.579 0.060 0.868 +a1aaa2AA[A@@H]3[A@H](Aa4aaaaa34)a2a1 + -3.607 -1.593 -0.341 + -4.257 -0.374 -0.466 + -3.583 0.811 -0.215 + -2.250 0.787 0.163 + -1.588 1.938 0.431 + -0.173 2.066 0.251 + 0.377 0.774 -0.301 + -0.157 -0.372 0.627 + 0.711 -1.432 0.251 + 1.942 -0.872 0.075 + 3.191 -1.470 0.182 + 4.308 -0.661 -0.006 + 4.189 0.687 -0.299 + 2.945 1.295 -0.415 + 1.834 0.503 -0.231 + -1.603 -0.454 0.268 + -2.272 -1.625 0.029 +A1AAa2a3aaaaa3a3AAA[A@H]([AH2+]1)a23 + 3.085 1.852 0.201 + 1.996 2.205 -0.806 + 0.649 2.318 -0.092 + 0.010 0.994 -0.052 + -1.335 0.754 0.007 + -2.433 1.612 0.047 + -3.685 1.024 0.103 + -3.856 -0.350 0.122 + -2.793 -1.219 0.086 + -1.516 -0.652 0.027 + -0.188 -1.226 -0.024 + 0.204 -2.682 -0.035 + 1.656 -2.790 -0.516 + 2.526 -1.815 0.282 + 2.187 -0.376 -0.125 + 2.808 0.555 0.845 + 0.687 -0.200 -0.064 +A1[A@@H]2A[A@H]3AA[A@@H](A2)[A@@H]13 + -1.624 -0.108 0.891 + -1.482 -0.125 -0.670 + -0.436 -1.292 -0.857 + 0.517 -1.130 0.353 + 1.765 -0.555 -0.142 + 1.688 0.782 -0.194 + 0.324 1.229 0.306 + -0.649 1.174 -0.898 + -0.102 0.023 1.212 +A1A[A@H]2AA[A@H]3AAA[A@@H]3[A@@H]2A1 + 2.708 0.946 -0.417 + 2.584 -0.499 -0.347 + 1.174 -0.698 -0.301 + 0.650 -2.007 0.250 + -0.803 -1.896 0.252 + -1.208 -0.650 -0.265 + -2.584 -0.348 -0.403 + -2.687 1.070 -0.306 + -1.386 1.603 0.051 + -0.729 0.491 0.658 + 0.764 0.453 0.667 + 1.519 1.538 0.160 +A1AAA2=A(A1)A=A1[A@@H](A2)Aa2aaaaa12 + -4.223 -1.197 0.000 + -4.584 0.098 0.001 + -3.649 1.072 0.001 + -2.293 0.716 0.000 + -1.927 -0.618 -0.001 + -2.931 -1.572 -0.001 + -0.645 -0.993 -0.001 + 0.387 -0.182 -0.001 + 0.217 1.229 -0.001 + -1.203 1.763 0.000 + 1.421 1.840 -0.001 + 2.486 0.813 0.000 + 3.872 0.883 0.001 + 4.621 -0.286 0.001 + 3.997 -1.517 0.001 + 2.610 -1.600 0.000 + 1.852 -0.444 0.000 +A1[AH2+]A[A@@H]2[A@@H](A1)Aa1aaaaa21 + 3.435 0.168 0.315 + 3.016 -1.173 -0.090 + 1.621 -1.480 0.290 + 0.750 -0.441 -0.371 + 1.117 0.929 0.264 + 2.504 1.264 -0.241 + -0.021 1.735 -0.136 + -1.136 0.862 -0.051 + -2.480 1.147 0.145 + -3.409 0.127 0.189 + -3.004 -1.187 0.038 + -1.668 -1.481 -0.155 + -0.729 -0.471 -0.198 +A1AA[A@@H]2[A@H](A1)AA[A@H]1AAAA=A21 + -3.414 -0.055 -0.379 + -2.759 -1.361 -0.834 + -1.249 -1.155 -0.956 + -0.670 -0.756 0.404 + -1.339 0.535 0.887 + -2.849 0.342 0.986 + -1.031 1.599 -0.013 + 0.354 1.955 -0.054 + 1.168 0.767 -0.574 + 2.653 1.083 -0.525 + 3.476 -0.205 -0.581 + 3.165 -1.036 0.667 + 1.682 -1.256 0.758 + 0.811 -0.458 0.220 +A1=A[A@@H]2[A@@H](A1)A[AH+]a1aaaaa21 + 3.002 -1.210 0.244 + 1.784 -1.626 -0.082 + 0.960 -0.444 -0.445 + 1.609 0.709 0.377 + 3.075 0.315 0.154 + 1.136 2.006 -0.256 + -0.374 2.105 -0.047 + -1.094 0.850 -0.042 + -2.466 0.930 0.164 + -3.233 -0.215 0.220 + -2.636 -1.460 0.069 + -1.267 -1.548 -0.144 + -0.499 -0.406 -0.206 +A1AA[A@H]2[A@H](A1)AA=A1AAAA[A@H]21 + 3.656 0.231 0.058 + 3.000 1.595 -0.139 + 1.571 1.570 0.383 + 0.727 0.414 -0.098 + 1.443 -0.879 0.302 + 2.786 -0.855 -0.151 + 0.708 -2.026 -0.410 + -0.755 -1.970 -0.074 + -1.417 -0.879 0.199 + -2.918 -0.959 0.357 + -3.652 0.255 -0.201 + -2.927 1.575 -0.014 + -1.495 1.469 -0.538 + -0.722 0.458 0.320 +a1aaa2AA[A@@]3(A=AAa4[aH]aaa34)a2a1 + -2.587 -0.280 -1.978 + -3.578 0.246 -1.175 + -3.356 0.550 0.159 + -2.081 0.302 0.668 + -1.589 0.507 1.945 + -0.295 0.139 2.054 + 0.136 -0.370 0.696 + 0.576 -1.805 0.792 + 1.724 -2.244 0.225 + 2.567 -1.451 -0.467 + 2.397 -0.108 -0.374 + 3.212 0.890 -0.750 + 2.580 2.103 -0.437 + 1.418 1.836 0.112 + 1.273 0.457 0.165 + -1.084 -0.233 -0.158 + -1.312 -0.533 -1.484 +A1AA[A@H]2A[A@H]3AAA[A@H]3A[A@H]2A1 + 2.436 -1.051 -0.926 + 2.656 0.462 -1.070 + 2.330 1.128 0.249 + 0.986 0.820 0.883 + -0.113 1.346 -0.040 + -1.501 1.023 0.514 + -2.492 1.146 -0.688 + -2.280 -0.216 -1.388 + -1.774 -1.103 -0.510 + -1.632 -0.488 0.795 + -0.489 -1.040 1.610 + 0.857 -0.706 0.979 + 1.019 -1.315 -0.412 +A1AAA2=A(A1)A=A1[A@H](A2)Aa2aaaaa12 + 4.223 -1.197 0.001 + 4.584 0.098 0.001 + 3.649 1.072 0.000 + 2.293 0.716 -0.000 + 1.927 -0.618 -0.000 + 2.932 -1.572 0.000 + 0.645 -0.993 -0.001 + -0.387 -0.182 -0.001 + -0.217 1.229 -0.002 + 1.203 1.763 -0.002 + -1.421 1.840 0.004 + -2.486 0.813 -0.001 + -3.872 0.883 -0.000 + -4.621 -0.286 0.001 + -3.997 -1.517 0.001 + -2.610 -1.600 -0.000 + -1.852 -0.444 -0.001 +A1AAA2(AA1)Aa1aaaaa1A1=A2AAa2aaaa12 + -4.244 -1.474 -0.671 + -3.758 -1.690 0.764 + -2.254 -1.972 0.757 + -1.514 -0.780 0.144 + -2.000 -0.567 -1.292 + -3.504 -0.284 -1.286 + -1.799 0.473 0.968 + -0.924 1.609 0.509 + -1.394 2.904 0.513 + -0.570 3.941 0.107 + 0.726 3.686 -0.304 + 1.208 2.392 -0.320 + 0.381 1.343 0.084 + 0.864 -0.047 0.067 + -0.033 -1.078 0.123 + 0.390 -2.411 0.157 + 1.834 -2.823 0.096 + 2.706 -1.602 -0.007 + 3.997 -1.510 -0.102 + 4.357 -0.275 -0.170 + 3.321 0.499 -0.123 + 2.212 -0.337 -0.016 +a1aaa2AA3(AA[A@H]4AAA[A@@H]34)Aa2a1 + 4.055 0.049 -0.378 + 3.762 0.977 0.605 + 2.466 1.128 1.061 + 1.441 0.343 0.530 + -0.003 0.309 0.836 + -0.615 -0.737 -0.053 + -1.266 -1.755 0.721 + -2.557 -1.203 1.065 + -3.025 -0.458 -0.205 + -3.547 0.906 0.186 + -2.699 1.847 -0.245 + -1.618 1.376 -0.911 + -1.702 -0.133 -0.955 + 0.508 -1.311 -0.872 + 1.739 -0.604 -0.469 + 3.056 -0.740 -0.916 +a1aa2a(AA=A3AA[A@@H]4A[A@]234)[aH]1 + 3.029 0.902 0.199 + 1.789 1.488 0.046 + 0.857 0.465 -0.071 + 1.538 -0.738 0.016 + 0.794 -2.006 -0.069 + -0.618 -2.040 -0.107 + -1.342 -0.912 -0.145 + -2.686 -0.615 -0.047 + -2.746 0.536 0.892 + -1.555 1.425 0.443 + -1.301 1.534 -1.064 + -0.629 0.422 -0.264 + 2.866 -0.457 0.176 +A1AA=A2A[A@@H]3AAA[A@@H]3A[A@@H]2A1 + 3.375 0.385 -0.077 + 2.967 -0.845 -0.896 + 1.712 -1.418 -0.297 + 0.848 -0.690 0.345 + -0.366 -1.360 0.954 + -1.621 -0.589 0.707 + -2.480 -1.113 -0.324 + -3.126 -0.108 -0.941 + -2.674 1.201 -0.446 + -1.558 0.911 0.557 + -0.270 1.463 -0.023 + 0.974 0.793 0.552 + 2.216 1.367 -0.111 +a1aaa2a(a1)AA1(AAAA1)A1A=AA[A@@H]21 + -3.316 -1.626 -0.408 + -3.701 -0.458 0.225 + -2.746 0.470 0.590 + -1.420 0.242 0.345 + -1.015 -0.921 -0.325 + -1.986 -1.857 -0.681 + 0.274 -1.208 -0.646 + 1.335 -0.422 -0.110 + 1.760 -0.957 1.266 + 2.994 -1.844 0.962 + 3.715 -1.057 -0.161 + 2.567 -0.485 -1.021 + 0.853 0.955 0.005 + 1.326 2.121 -0.568 + 0.498 3.111 -0.485 + -0.743 2.670 0.265 + -0.388 1.260 0.755 +a1aaa2AA3(AAA4(Aa5aaaaa5A4)A3)Aa2a1 + -5.646 -1.120 -0.304 + -5.781 0.128 -0.887 + -4.707 0.996 -0.940 + -3.474 0.617 -0.405 + -2.190 1.344 -0.333 + -1.214 0.431 0.347 + -0.608 1.079 1.604 + 0.653 0.387 1.766 + 1.189 0.176 0.455 + 2.164 1.264 0.092 + 3.459 0.611 -0.182 + 4.689 1.152 -0.560 + 5.777 0.324 -0.764 + 5.657 -1.044 -0.595 + 4.449 -1.600 -0.221 + 3.337 -0.781 -0.010 + 1.957 -1.117 0.389 + 0.014 0.154 -0.538 + -1.954 -0.831 0.676 + -3.337 -0.654 0.188 + -4.436 -1.514 0.232 +A1AA[A@@H]2A[AH+]a3aaaaa3[AH+]A2=A1 + -2.979 -1.318 -1.008 + -3.612 0.053 -0.835 + -2.578 1.060 -0.377 + -1.779 0.675 0.846 + -0.638 1.678 1.097 + 0.213 1.713 -0.143 + 1.271 0.756 -0.098 + 2.449 1.139 -0.750 + 3.517 0.275 -0.844 + 3.446 -0.992 -0.294 + 2.295 -1.385 0.362 + 1.221 -0.515 0.467 + 0.077 -0.945 1.210 + -1.168 -0.668 0.587 + -1.738 -1.530 -0.213 +A1A[A@@H]2AAA=A3AA=A[A@@H]3[A@H]2A1 + 2.675 -1.420 0.315 + 2.903 0.084 0.225 + 1.547 0.618 -0.265 + 1.176 1.982 0.242 + -0.083 2.480 -0.480 + -1.308 1.872 0.187 + -1.558 0.579 0.077 + -2.713 -0.171 0.592 + -2.552 -1.576 0.198 + -1.423 -1.771 -0.505 + -0.693 -0.456 -0.630 + 0.615 -0.511 0.145 + 1.412 -1.704 -0.096 +a1aaa2AA[A@@]3(A=AAa4a[aH]aa34)a2a1 + -2.582 0.300 1.983 + -3.580 -0.224 1.187 + -3.369 -0.530 -0.149 + -2.092 -0.297 -0.663 + -1.607 -0.512 -1.941 + -0.309 -0.159 -2.056 + 0.131 0.352 -0.701 + 0.586 1.781 -0.804 + 1.735 2.223 -0.247 + 2.590 1.448 0.449 + 2.428 0.100 0.376 + 3.221 -0.861 0.749 + 2.595 -2.084 0.459 + 1.393 -1.817 -0.104 + 1.261 -0.484 -0.170 + -1.087 0.230 0.157 + -1.306 0.537 1.483 +A1[AH2+]A[A@H]2[A@@H](A1)Aa1aaaaa21 + 3.234 0.196 -0.602 + 2.832 -1.205 -0.403 + 1.371 -1.318 -0.537 + 0.700 -0.613 0.642 + 1.197 0.828 0.786 + 2.644 1.053 0.478 + 0.257 1.619 -0.145 + -1.020 0.824 -0.139 + -2.296 1.217 -0.512 + -3.307 0.273 -0.397 + -3.058 -1.002 0.067 + -1.781 -1.403 0.439 + -0.769 -0.466 0.324 +A1A[A@@H]2AA[A@H]3AAA[A@H]3[A@H]2A1 + -2.909 0.651 -0.191 + -2.522 -0.734 -0.380 + -1.095 -0.668 -0.457 + -0.339 -1.921 -0.043 + 1.053 -1.588 -0.084 + 1.523 -0.512 0.720 + 2.768 -0.059 0.131 + 2.451 1.043 -0.730 + 1.035 1.297 -0.657 + 0.645 0.761 0.621 + -0.810 0.374 0.660 + -1.800 1.359 0.410 +A1A[A@@H]2[A@H]3AA[A@H](A3)[A@H]2A1 + 2.523 -0.064 0.126 + 1.710 -1.152 -0.096 + 0.361 -0.702 0.393 + -0.934 -1.168 -0.310 + -1.984 -0.725 0.785 + -1.812 0.835 0.810 + -0.904 1.159 -0.402 + -1.266 -0.049 -1.336 + 0.494 0.756 -0.212 + 1.810 1.111 0.241 +a1aaa2aa3[A@@H]4AA[A@@H](A4)a3aa2a1 + 3.733 -0.699 0.132 + 3.734 0.695 0.133 + 2.570 1.396 0.052 + 1.347 0.709 -0.035 + 0.187 1.373 -0.116 + -0.933 0.704 -0.197 + -2.392 1.157 -0.302 + -3.014 0.776 1.078 + -3.032 -0.784 1.072 + -2.393 -1.151 -0.305 + -2.972 0.004 -1.201 + -0.934 -0.700 -0.199 + 0.185 -1.371 -0.119 + 1.346 -0.709 -0.036 + 2.568 -1.398 0.050 +A1=A[A@@H]2[A@H](A1)A[AH+]a1aaaaa21 + -2.253 -1.292 -0.964 + -1.542 -1.762 0.031 + -0.992 -0.621 0.876 + -1.951 0.539 0.552 + -2.284 0.225 -0.925 + -1.279 1.893 0.685 + -0.081 1.981 -0.211 + 0.819 0.873 -0.087 + 2.130 1.067 -0.507 + 3.042 0.034 -0.428 + 2.642 -1.198 0.073 + 1.335 -1.388 0.491 + 0.414 -0.352 0.412 +A1A[A@@H]2A[AH+]3AAA[AH+]3[A@@H]2A1 + -2.603 -0.087 -0.596 + -2.236 0.920 0.204 + -0.990 0.526 0.965 + 0.201 1.369 0.461 + 0.747 0.564 -0.639 + 2.189 0.830 -0.811 + 2.877 -0.229 0.072 + 1.715 -1.049 0.672 + 0.602 -0.771 -0.241 + -0.693 -0.907 0.452 + -1.809 -1.162 -0.536 +A1A[A@H]2[A@H]3AA[A@H](A3)[A@@H]2A1 + -2.411 -0.033 0.306 + -1.639 1.098 0.244 + -0.490 0.744 -0.662 + 0.942 1.183 -0.331 + 1.353 0.775 1.100 + 1.654 -0.748 1.067 + 1.038 -1.164 -0.331 + 1.666 0.036 -1.156 + -0.368 -0.731 -0.111 + -1.740 -1.163 -0.127 +a1aaa2a3AAA[A@H]4[AH2+]AAa(a2a1)a34 + 3.604 -0.727 -0.205 + 3.636 0.650 -0.053 + 2.493 1.392 0.103 + 1.277 0.701 0.113 + -0.091 1.123 0.252 + -0.775 2.452 0.406 + -2.031 2.474 -0.452 + -2.862 1.215 -0.485 + -2.348 0.046 0.339 + -2.839 -1.234 -0.236 + -2.124 -2.370 0.386 + -0.685 -2.451 -0.137 + -0.076 -1.117 -0.007 + 1.239 -0.718 -0.037 + 2.419 -1.441 -0.195 + -0.842 0.004 0.209 +a1aaa2AA[A@H]3[A@H](Aa4aaaaa34)a2a1 + -3.698 1.515 -0.010 + -4.281 0.339 0.441 + -3.527 -0.823 0.491 + -2.199 -0.806 0.094 + -1.468 -1.951 0.167 + -0.063 -1.789 0.408 + 0.532 -0.929 -0.707 + -0.189 0.427 -0.810 + 0.575 1.281 0.062 + 1.843 0.822 0.122 + 2.990 1.490 0.549 + 4.188 0.783 0.520 + 4.251 -0.530 0.088 + 3.112 -1.206 -0.336 + 1.925 -0.506 -0.315 + -1.616 0.365 -0.361 + -2.377 1.526 -0.407 +A1AA[A@@H]2A(A1)AAa1a2[aH]a2aaaaa12 + 4.070 -0.537 0.894 + 2.921 -1.541 1.057 + 2.273 -1.746 -0.311 + 1.694 -0.455 -0.851 + 2.356 0.749 -0.362 + 3.492 0.743 0.350 + 1.714 2.049 -0.651 + 0.369 2.104 0.083 + -0.359 0.800 -0.117 + 0.223 -0.349 -0.531 + -0.713 -1.344 -0.608 + -1.935 -0.858 -0.240 + -3.190 -1.457 -0.151 + -4.238 -0.656 0.267 + -4.066 0.681 0.585 + -2.842 1.298 0.505 + -1.764 0.512 0.085 +A1AAA2=A(A1)a1a(aaa3aaaaa13)[AH+]A2 + 2.581 -2.281 0.674 + 3.761 -1.730 -0.130 + 3.679 -0.229 -0.137 + 2.439 0.435 -0.069 + 1.269 -0.258 -0.038 + 1.285 -1.763 0.054 + 0.026 0.421 -0.070 + 0.010 1.824 -0.050 + -1.198 2.521 0.063 + -2.384 1.878 0.178 + -2.444 0.472 0.130 + -3.674 -0.190 0.269 + -3.747 -1.533 0.055 + -2.612 -2.246 -0.319 + -1.393 -1.636 -0.401 + -1.260 -0.275 -0.113 + 1.175 2.646 -0.106 + 2.492 1.940 0.009 +A1AAA2=A(A1)[AH+]a1a(aaa3aaaaa13)A2 + 4.305 1.388 -0.217 + 4.713 0.112 0.525 + 3.704 -0.966 0.237 + 2.364 -0.651 -0.055 + 1.943 0.631 -0.078 + 2.888 1.769 0.218 + 0.624 0.997 -0.389 + -0.351 -0.033 -0.212 + -0.014 -1.368 -0.184 + -1.002 -2.338 -0.011 + -2.311 -1.997 0.129 + -2.693 -0.645 0.097 + -4.038 -0.262 0.235 + -4.370 1.058 0.198 + -3.394 2.038 0.025 + -2.081 1.703 -0.111 + -1.702 0.353 -0.077 + 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 + 3.806 -0.725 -0.304 + 2.515 -1.244 -0.293 + 1.435 -0.401 -0.042 + 1.656 0.951 0.225 + 2.939 1.456 0.209 + 0.486 1.848 0.534 + -0.727 1.431 -0.293 + -1.899 2.207 0.129 + -3.203 1.829 -0.425 + -3.525 0.387 -0.079 + -2.317 -0.499 -0.006 + -2.537 -1.864 0.155 + -1.480 -2.755 0.219 + -0.179 -2.290 0.133 + 0.049 -0.925 -0.012 + -1.024 -0.035 -0.097 +a1aaa2aa3aaa4aaaa5aaa(a2a1)a3a45 + 4.332 1.225 -0.001 + 4.752 -0.101 0.000 + 3.847 -1.120 0.000 + 2.474 -0.835 0.000 + 1.493 -1.920 0.000 + 0.120 -1.622 0.000 + -0.847 -2.654 0.000 + -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 + -2.124 1.411 0.000 + -1.163 2.446 0.001 + 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 + -1.693 0.066 0.000 +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 + -1.246 2.608 -0.826 + -2.440 2.538 0.128 + -2.609 1.193 0.580 + -3.794 0.591 0.289 + -4.987 1.219 0.608 + -6.191 0.609 0.308 + -6.208 -0.627 -0.310 + -5.021 -1.260 -0.630 + -3.811 -0.654 -0.331 + -2.643 -1.276 -0.645 + -2.375 -2.518 0.009 + -1.136 -2.371 0.894 +A1A[A@@H]2A[AH+]a3aaaaa3[A@H]2A1 + 3.151 -1.162 -0.305 + 3.102 0.381 -0.122 + 1.617 0.697 -0.314 + 1.096 1.988 0.293 + -0.393 2.079 -0.004 + -1.100 0.847 0.027 + -2.473 0.932 -0.193 + -3.245 -0.205 -0.233 + -2.652 -1.459 -0.057 + -1.277 -1.547 0.178 + -0.510 -0.408 0.220 + 0.953 -0.460 0.481 + 1.730 -1.686 0.029 +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 + -2.361 1.834 -0.434 + -2.389 0.382 -0.197 + -3.572 -0.346 -0.307 + -3.577 -1.685 0.023 + -2.441 -2.269 0.557 + -1.260 -1.556 0.655 + -1.193 -0.253 0.188 +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 + 0.657 0.403 -0.406 + 1.129 -0.849 -0.078 + 2.411 -1.239 -0.121 + 0.051 -1.617 0.311 + -1.098 -0.902 -0.022 + -2.443 -1.247 0.013 + -3.362 -0.207 0.029 + -2.964 1.115 0.017 + -1.624 1.476 -0.011 + -0.691 0.446 -0.028 +a1aaa2AA[A@@H]3Aa4aaaaa4A3=Aa2a1 + -3.820 1.898 -0.597 + -4.579 0.903 0.004 + -3.972 -0.229 0.492 + -2.579 -0.401 0.389 + -2.003 -2.041 0.643 + -0.720 -2.345 -0.586 + 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 + -0.502 0.774 0.166 + -1.816 0.679 -0.011 + -2.452 1.797 -0.601 +a1aaa2a(a1)Aa1a3a2aaaa3a2aaaaa12 + -4.313 1.647 -0.002 + -4.581 0.286 -0.012 + -3.548 -0.632 -0.005 + -2.233 -0.192 -0.000 + -1.944 1.194 0.005 + -3.002 2.110 0.003 + -0.549 1.660 0.009 + 0.469 0.768 0.006 + 0.177 -0.564 0.004 + -1.091 -1.126 0.001 + -1.206 -2.447 0.001 + -0.135 -3.224 0.001 + 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 + -0.185 -0.680 -0.001 + 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 + -3.956 1.033 0.169 + -3.222 0.319 1.093 + -2.074 -0.356 0.684 + -1.258 -1.139 1.629 + -0.028 -1.549 1.257 + 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 + -2.199 1.389 0.249 + -3.560 0.790 0.459 + -3.415 -0.715 0.716 + -2.598 -1.295 -0.416 + -1.256 -0.692 -0.736 + -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 + -0.001 2.079 -0.430 + -1.238 1.470 -0.220 + -2.350 2.282 0.046 + -3.586 1.750 0.245 + -3.772 0.360 0.184 + -5.038 -0.217 0.382 + -5.180 -1.569 0.315 + -4.085 -2.393 0.060 + -2.845 -1.870 -0.141 + -2.659 -0.478 -0.080 + -1.388 0.097 -0.278 + 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 + -0.323 2.032 -0.046 + -1.090 0.860 -0.026 + -2.462 0.948 0.174 + -3.236 -0.193 0.212 + -2.649 -1.435 0.052 + -1.285 -1.534 -0.153 + -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 + -3.473 1.687 0.026 + -2.104 1.407 0.017 + -1.130 2.435 0.023 + 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 + -2.408 -1.446 0.188 + 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 + -0.128 -1.926 0.093 + -1.007 -0.849 0.033 + -2.362 -1.064 0.280 + -3.244 -0.024 0.230 + -2.779 1.262 -0.072 + -1.419 1.471 -0.320 + -0.534 0.423 -0.271 +A1=AA2=Aa3a(aaa4aaaaa34)AA2=AA1 + -4.194 1.477 0.002 + -2.877 1.774 -0.001 + -1.916 0.733 -0.001 + -0.619 1.011 -0.003 + 0.284 0.033 -0.004 + -0.109 -1.322 -0.001 + 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 + 1.716 0.365 -0.006 + -1.424 -1.649 0.001 + -2.354 -0.666 0.001 + -3.681 -0.963 0.003 + -4.634 0.080 0.004 +A1[AH2+]Aa2aa3a(AAa4aaaa34)a2A1 + -3.976 0.952 -0.424 + -4.309 -0.241 0.382 + -3.454 -1.382 -0.029 + -2.033 -0.913 -0.020 + -0.549 -1.875 -0.031 + 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 + -1.610 0.369 0.007 + -2.622 1.509 0.027 +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 + -2.216 2.031 0.005 + -2.698 0.709 0.017 + -4.075 0.436 0.046 + -4.507 -0.855 0.058 + -3.603 -1.915 0.049 + -2.261 -1.691 0.014 + -1.776 -0.370 0.000 + -0.406 -0.096 -0.030 + 0.616 -1.211 -0.052 + 2.069 -0.775 -0.085 + 3.042 -1.693 -0.109 +a1aaa2a(a1)a[a+]a1a2aaa2aaaaa12 + -4.561 0.090 0.370 + -4.067 -1.221 0.391 + -2.720 -1.467 0.222 + -1.853 -0.403 -0.021 + -2.362 0.918 -0.096 + -3.727 1.145 0.127 + -1.468 1.961 -0.401 + -0.180 1.745 -0.556 + 0.400 0.583 -0.261 + -0.412 -0.579 -0.207 + 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 + -0.071 -1.226 0.182 + 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 + -2.663 1.330 -0.060 + -3.784 0.524 -0.023 + -3.644 -0.850 0.038 + -2.387 -1.420 0.063 + -1.249 -0.620 0.023 + -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 + -0.798 -1.362 0.092 + -1.921 -2.361 0.151 + -3.283 -1.691 0.236 + -3.252 -0.376 -0.540 + -2.313 0.537 0.137 + -2.372 1.860 -0.513 + -1.495 2.824 0.285 + -0.044 2.378 0.190 + 0.087 0.883 0.097 + -1.003 0.021 0.095 + 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 + -1.084 -1.514 0.061 + -2.110 -0.696 0.063 + -3.504 -1.261 0.092 +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 + -2.062 1.315 -0.539 + -3.144 0.450 -0.503 + -3.032 -0.843 -0.033 + -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 + 0.677 0.475 -0.002 + -2.413 -1.226 -0.030 +a1aaa2aa3a(aa2a1)[aH]a1aaaaa31 + 4.540 -0.268 0.000 + 4.301 1.038 0.000 + 3.088 1.538 0.001 + 1.975 0.680 -0.005 + 0.664 1.171 0.001 + -0.396 0.285 0.001 + -0.172 -1.111 0.000 + 1.117 -1.607 0.000 + 2.201 -0.724 0.001 + 3.533 -1.183 0.000 + -1.403 -1.746 0.000 + -2.427 -0.813 0.000 + -3.811 -0.946 -0.001 + -4.613 0.176 0.000 + -4.052 1.443 0.000 + -2.681 1.595 0.000 + -1.861 0.470 0.001 +A1AAA2=A(A1)Aa1a(aaa3aaaa13)A2 + 4.259 -1.166 0.235 + 4.184 0.203 0.919 + 3.401 1.158 0.016 + 2.017 0.603 -0.234 + 1.810 -0.727 -0.263 + 2.861 -1.639 -0.059 + 0.427 -1.280 -0.515 + -0.604 -0.225 -0.263 + -0.266 1.103 -0.221 + -1.197 2.040 0.015 + -2.465 1.771 0.210 + -2.865 0.475 0.172 + -4.102 -0.133 0.329 + -3.910 -1.437 0.194 + -2.614 -1.676 -0.041 + -1.956 -0.542 -0.061 + 1.015 1.477 -0.426 +a1aaa2[A@@H]3A=A[A@@H](A3)a2a1 + 2.555 -0.691 0.096 + 2.555 0.692 0.096 + 1.363 1.389 -0.031 + 0.187 0.696 -0.158 + -1.279 1.085 -0.315 + -1.950 0.678 1.003 + -1.945 -0.680 1.005 + -1.279 -1.085 -0.316 + -1.754 0.001 -1.190 + 0.188 -0.696 -0.159 + 1.364 -1.388 -0.033 +A1AAA2(AA1)AA[A@@]1(AAAA=A1)A2 + 4.041 -0.045 0.391 + 3.286 -1.204 -0.262 + 1.900 -1.332 0.374 + 1.126 -0.030 0.176 + 1.880 1.134 0.816 + 3.265 1.256 0.178 + 0.912 0.231 -1.291 + -0.399 0.272 -1.567 + -1.205 0.052 -0.367 + -2.064 -1.203 -0.541 + -3.054 -1.277 0.629 + -4.046 -0.119 0.498 + -3.310 1.171 0.280 + -2.075 1.246 -0.101 + -0.251 -0.151 0.790 +A1AA[A@@H]2AAa3aaaaa3[A@@H]2A1 + 2.767 1.490 -0.567 + 3.438 0.130 -0.372 + 2.871 -0.528 0.888 + 1.365 -0.709 0.753 + 1.036 -1.667 -0.394 + -0.436 -2.061 -0.279 + -1.304 -0.841 -0.108 + -2.669 -0.988 -0.323 + -3.522 0.086 -0.175 + -3.016 1.320 0.189 + -1.661 1.469 0.400 + -0.802 0.389 0.251 + 0.670 0.623 0.491 + 1.264 1.288 -0.754 +a1aaa2AA3AAa4aaaaa4[A@H]3Aa2a1 + 4.286 1.397 0.130 + 4.692 0.085 -0.050 + 3.746 -0.935 -0.107 + 2.390 -0.622 0.016 + 1.356 -1.665 -0.080 + 0.058 -1.318 -0.271 + -0.930 -2.392 -0.279 + -2.186 -2.028 0.484 + -2.632 -0.622 0.201 + -3.970 -0.308 0.409 + -4.434 0.974 0.182 + -3.551 1.956 -0.259 + -2.223 1.636 -0.472 + -1.760 0.346 -0.240 + -0.304 0.070 -0.496 + 0.532 1.017 0.367 + 1.996 0.706 0.211 + 2.941 1.705 0.261 +a1aaa2AA[A@@H]3a4aaaaa4AA3a2a1 + -3.757 1.521 0.002 + -4.388 0.304 0.187 + -3.656 -0.867 0.212 + -2.281 -0.836 0.052 + -1.508 -2.126 0.072 + -0.027 -1.904 0.379 + 0.517 -0.813 -0.547 + 1.938 -0.472 -0.254 + 3.086 -1.239 -0.225 + 4.281 -0.591 0.071 + 4.333 0.764 0.323 + 3.182 1.560 0.302 + 1.966 0.906 0.021 + 0.597 1.426 -0.062 + -0.258 0.412 -0.249 + -1.649 0.392 -0.123 + -2.384 1.565 -0.154 +A1=A[A@@H]2[A@H](A1)Aa1aaaaa21 + -2.534 1.192 0.714 + -1.701 1.507 -0.234 + -0.978 0.491 -0.985 + -1.636 -0.907 -0.786 + -2.495 -0.591 0.804 + -0.444 -1.841 -0.557 + 0.707 -0.960 -0.128 + 1.921 -1.296 0.449 + 2.848 -0.312 0.743 + 2.558 1.012 0.465 + 1.342 1.347 -0.099 + 0.411 0.361 -0.389 +A1AA[A@@H]2Aa3aaaaa3A[A@@H]2A1 + 3.070 -0.501 1.171 + 3.123 0.926 0.622 + 2.771 0.911 -0.866 + 1.367 0.339 -1.070 + 0.375 1.198 -0.316 + -0.979 0.669 -0.093 + -2.025 1.511 0.284 + -3.299 0.988 0.471 + -3.535 -0.359 0.304 + -2.504 -1.220 -0.066 + -1.220 -0.714 -0.269 + -0.111 -1.597 -0.659 + 1.306 -1.085 -0.501 + 1.661 -1.066 0.987 +a1aaa2a(a1)AA1(AAAA1)a1aaaaa21 + 3.715 -1.248 0.092 + 3.804 0.074 0.487 + 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 + -1.105 -0.882 -0.240 + -2.347 -1.288 -1.052 + -3.226 -2.156 -0.136 + -2.727 -1.894 1.300 + -1.234 -1.548 1.139 + -1.001 0.606 -0.084 + -2.102 1.451 0.007 + -1.908 2.775 0.004 + -0.698 3.302 -0.046 + 0.378 2.532 -0.064 + 0.260 1.210 -0.056 +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 + -0.775 0.512 -0.326 + -2.002 1.190 -0.300 + -2.936 0.316 0.211 + -2.290 -0.866 0.490 + -0.977 -0.733 0.162 +A1AA=A2Aa3aaaaa3[AH+]A[A@H]2A1 + -3.611 -0.044 0.833 + -2.979 1.329 0.993 + -1.738 1.533 0.195 + -1.168 0.664 -0.596 + 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 + 0.213 -1.710 0.156 + -0.638 -1.687 -1.085 + -1.779 -0.682 -0.843 + -2.577 -1.055 0.384 +A1A[A@H]2[AH2+][AH2+]A[A@H]2A1 + -1.906 -0.040 -0.419 + -1.251 -1.150 -0.062 + 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 + -1.295 1.100 -0.077 +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 + -0.596 1.806 0.490 + -1.524 0.810 0.169 + -2.704 1.106 -0.486 + -3.577 0.087 -0.825 + -3.276 -1.225 -0.511 + -2.101 -1.530 0.154 + -1.226 -0.519 0.502 + -0.045 -0.805 1.264 + 1.188 -0.504 0.594 + 1.850 -1.513 0.082 +[AH2+]1A[A@@H]2AA=A[A@H](A1)A2 + -1.325 0.279 -0.996 + -0.930 1.480 -0.234 + 0.312 1.201 0.601 + 1.531 0.942 -0.276 + 1.533 -0.459 -0.808 + 0.743 -1.403 -0.405 + -0.313 -1.198 0.651 + -1.625 -0.837 -0.069 + 0.075 -0.006 1.537 +a1aaa2A[A@@]3(AA=AA3)[AH+]a2a1 + -3.432 -0.920 -0.120 + -3.651 0.440 -0.238 + -2.564 1.299 -0.234 + -1.292 0.791 -0.115 + 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 + -1.037 -0.582 -0.001 + -2.158 -1.427 -0.001 +A1=A[A@H]2[A@@H](A1)Aa1aaaaa21 + -2.643 -1.142 0.763 + -1.650 -1.512 0.036 + -0.947 -0.602 -0.841 + -1.556 0.824 -0.820 + -2.888 0.588 0.417 + -0.504 1.680 -0.275 + 0.650 0.933 -0.030 + 1.891 1.355 0.452 + 2.923 0.453 0.597 + 2.738 -0.877 0.266 + 1.512 -1.302 -0.209 + 0.473 -0.401 -0.356 +A1AA[A@@H]2AA3=A(AA=AA3)A=A2A1 + -3.554 0.743 0.527 + -3.735 -0.621 -0.145 + -2.438 -1.382 -0.080 + -1.258 -0.747 -0.064 + 0.030 -1.551 -0.000 + 1.306 -0.742 0.013 + 1.204 0.653 -0.034 + 2.336 1.367 -0.023 + 3.512 0.763 0.031 + 3.630 -0.557 0.076 + 2.549 -1.337 0.069 + -0.001 1.265 -0.088 + -1.159 0.658 -0.105 + -2.417 1.492 -0.171 +a1aaa2aa3a([aH]a2a1)aa1aaaaa31 + -4.524 0.253 -0.000 + -4.268 -1.116 0.000 + -2.986 -1.584 0.001 + -1.908 -0.680 0.000 + -0.648 -1.144 0.001 + 0.371 -0.327 0.000 + 0.158 1.137 0.000 + -1.130 1.612 -0.000 + -2.170 0.706 -0.000 + -3.488 1.159 -0.001 + 1.333 1.718 -0.000 + 2.358 0.825 0.000 + 3.746 0.998 0.000 + 4.578 -0.100 0.001 + 4.057 -1.385 0.002 + 2.690 -1.582 -0.004 + 1.835 -0.487 0.000 +A1AAAAAAA[AH2+]AAAAAAAA[AH2+]1 + 3.666 -1.220 0.315 + 2.869 -2.353 -0.335 + 1.612 -2.494 0.330 + 0.685 -3.340 -0.353 + -0.641 -3.365 0.411 + -1.657 -2.743 -0.379 + -2.799 -2.322 0.371 + -3.539 -1.227 -0.400 + -3.615 -0.022 0.452 + -3.548 1.194 -0.385 + -2.771 2.268 0.380 + -1.652 2.693 -0.401 + -0.685 3.447 0.332 + 0.666 3.377 -0.383 + 1.552 2.532 0.354 + 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 + -4.209 0.546 -0.001 + -3.138 1.425 0.000 + -1.851 0.939 0.000 + -0.500 1.608 0.001 + 0.513 0.484 0.001 + -0.153 -0.682 0.000 + 0.537 -1.895 0.000 + 1.885 -1.919 0.000 + 2.614 -0.644 0.001 + 3.894 -0.337 -0.001 + 4.028 0.987 -0.001 + 2.791 1.543 0.000 + 1.894 0.522 0.000 + -1.615 -0.435 0.000 + -2.699 -1.316 0.000 +A1AA[A@H]2[A@@H](A1)Aa1aaaaa21 + 2.999 -0.098 -0.880 + 2.198 -1.392 -0.710 + 1.645 -1.437 0.710 + 0.798 -0.231 1.059 + 1.347 1.111 0.594 + 2.050 1.086 -0.750 + 0.049 1.949 0.448 + -1.028 0.933 0.128 + -2.286 1.099 -0.423 + -3.105 0.005 -0.630 + -2.667 -1.260 -0.286 + -1.411 -1.428 0.265 + -0.591 -0.335 0.476 +A1A[A@@H]2AA3=AAA=AA3[A@@H]2A1 + -2.942 -0.666 -0.527 + -2.568 0.838 -0.492 + -1.504 0.883 0.628 + -0.357 1.650 0.179 + 0.717 0.821 0.040 + 1.944 1.154 -0.338 + 2.918 0.243 -0.426 + 2.642 -1.111 -0.109 + 1.390 -1.438 0.273 + 0.430 -0.467 0.342 + -0.990 -0.574 0.720 + -1.683 -1.331 -0.287 +A1AAA2(AA1)AAa1a(aaa3aaaa13)A2 + -4.018 0.855 -0.948 + -2.707 0.807 -1.609 + -2.018 -0.511 -1.242 + -1.959 -0.644 0.281 + -3.379 -0.666 0.850 + -4.084 0.649 0.506 + -1.244 -1.952 0.648 + 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 + 2.826 0.831 0.046 + 4.132 0.676 -0.253 + 4.385 -0.618 -0.541 + 3.234 -1.335 -0.440 + 2.217 -0.430 -0.058 + -1.239 0.459 0.830 +A1AAA2=Aa3aaaaa3[AH+]A[A@H]2A1 + -3.991 -0.217 0.142 + -3.518 1.211 0.432 + -2.348 1.522 -0.501 + -1.217 0.538 -0.241 + -0.033 0.988 -0.454 + 1.218 0.613 -0.163 + 2.180 1.575 0.171 + 3.489 1.211 0.396 + 3.879 -0.114 0.296 + 2.947 -1.086 -0.018 + 1.629 -0.740 -0.232 + 0.662 -1.726 -0.581 + -0.508 -1.832 0.326 + -1.550 -0.785 0.124 + -2.836 -1.158 0.308 +a1aaa2a(a1)Aa1aa3aaaaa3[a+]a21 + 4.613 0.272 -0.001 + 3.977 1.499 -0.001 + 2.594 1.572 0.001 + 1.838 0.406 0.000 + 2.484 -0.840 0.000 + 3.873 -0.899 0.000 + 1.443 -1.894 0.000 + 0.136 -1.215 0.000 + -1.173 -1.702 0.000 + -2.254 -0.716 0.000 + -3.597 -1.105 0.000 + -4.575 -0.152 -0.001 + -4.249 1.200 -0.001 + -2.948 1.610 0.000 + -1.916 0.659 0.000 + -0.614 1.125 0.001 + 0.367 0.182 0.000 +a1aaa2a(a1)aaa1a2[a+]a2aaaaa12 + -4.416 0.822 -0.001 + -3.556 1.911 -0.001 + -2.192 1.740 -0.000 + -1.649 0.446 -0.000 + -2.535 -0.643 -0.001 + -3.905 -0.462 0.004 + -1.806 -2.259 -0.001 + -0.076 -2.244 -0.000 + 0.524 -0.996 -0.000 + -0.187 0.275 -0.000 + 0.734 1.245 -0.000 + 1.990 0.776 -0.000 + 3.238 1.419 -0.000 + 4.386 0.683 0.001 + 4.348 -0.706 0.001 + 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 + -1.191 0.639 0.281 + -1.243 -0.708 0.211 + -2.451 -1.374 -0.060 + -3.727 -0.610 -0.290 + -3.388 0.767 -0.868 + -2.431 1.476 0.093 + 0.000 -1.533 0.418 +[AH2+]1A[A@H]2AA=A[A@@H](A1)A2 + -1.340 0.246 0.992 + -0.972 1.458 0.233 + 0.280 1.212 -0.596 + 1.501 0.983 0.286 + 1.555 -0.434 0.801 + 0.781 -1.391 0.397 + -0.283 -1.202 -0.653 + -1.607 -0.876 0.062 + 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 + 0.955 0.442 -0.438 + 1.612 -0.712 0.377 + 3.076 -0.314 0.144 + 1.131 -1.995 -0.275 + -0.330 -2.034 -0.045 + -1.092 -0.860 -0.025 + -2.466 -0.944 0.169 + -3.235 0.201 0.207 + -2.644 1.442 0.055 + -1.279 1.536 -0.144 + -0.502 0.398 -0.192 +A1AAA2=A(A1)a1a(AA2)aa2aaaaa12 + -2.570 -2.180 -0.093 + -3.738 -1.328 -0.514 + -3.685 0.012 0.223 + -2.293 0.579 0.133 + -1.214 -0.251 0.128 + -1.385 -1.615 0.203 + 0.055 0.279 0.050 + 0.238 1.634 -0.031 + -0.857 2.475 -0.030 + -2.102 1.970 0.051 + 1.522 1.898 -0.098 + 2.233 0.742 -0.062 + 3.601 0.454 -0.100 + 4.027 -0.853 -0.042 + 3.109 -1.889 0.053 + 1.756 -1.623 0.090 + 1.309 -0.311 0.034 +A1A[A@H]2A[A@H]3A=A[A@]2(A1)A3 + -2.305 0.138 -0.220 + -1.617 -1.042 -0.371 + -0.407 -0.943 0.464 + 0.953 -1.521 0.163 + 1.865 -0.248 0.221 + 1.617 0.381 -1.156 + 0.387 0.869 -1.093 + -0.092 0.600 0.322 + -1.477 1.105 0.566 + 1.079 0.660 1.101 +A1AA2=Aa3a(AA2A1)[aH]a1aaaaa31 + 4.832 0.076 0.000 + 3.743 -1.396 0.000 + 2.159 -0.583 0.000 + 0.951 -1.096 0.000 + -0.140 -0.318 0.000 + 0.018 1.067 0.000 + 1.319 1.597 0.000 + 2.405 0.759 -0.001 + 3.796 1.209 0.000 + -1.240 1.653 0.000 + -2.217 0.679 0.000 + -3.608 0.745 0.000 + -4.353 -0.413 0.000 + -3.730 -1.655 -0.001 + -2.354 -1.742 0.000 + -1.586 -0.577 0.000 +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 + -3.520 0.970 0.030 + -4.311 -0.144 0.024 + -3.748 -1.412 -0.012 + -2.378 -1.568 -0.041 + -1.557 -0.449 -0.035 + 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 + -2.879 -1.376 -0.002 + -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 + -3.044 -1.935 0.000 + -3.392 -0.599 0.001 + -2.388 0.367 0.005 + -2.666 1.809 -0.001 + -1.630 2.675 -0.001 + -0.299 2.245 -0.001 + 0.017 0.982 -0.001 + -1.041 -0.041 -0.001 +A1=Aa2aa3a(aa2AA1)aa1AAAAa31 + 4.364 1.086 0.032 + 3.105 1.632 0.040 + 1.960 0.704 0.017 + 0.655 1.187 0.024 + -0.406 0.291 0.003 + -0.161 -1.098 -0.032 + 1.143 -1.570 -0.033 + 2.207 -0.682 -0.011 + 3.472 -1.152 -0.017 + 4.510 -0.310 0.004 + -1.362 -1.715 -0.043 + -2.364 -0.821 -0.023 + -3.846 -1.125 -0.030 + -4.602 0.128 0.423 + -4.121 1.336 -0.386 + -2.686 1.684 0.029 + -1.863 0.424 0.004 +A1=AA2[A@@H](AAAa3aaaaa23)A1 + 2.899 -1.245 0.447 + 1.684 -1.344 0.899 + 0.819 -0.576 0.168 + 1.654 0.252 -0.730 + 1.747 1.667 -0.234 + 0.477 2.485 -0.167 + -0.538 1.843 0.662 + -1.237 0.690 0.275 + -2.607 0.762 0.067 + -3.317 -0.378 -0.264 + -2.665 -1.592 -0.380 + -1.298 -1.667 -0.191 + -0.574 -0.522 0.112 + 2.959 -0.372 -0.669 +A1AA[A@@H]2Aa3aaaa3A[A@H]2A1 + 3.415 0.772 -0.156 + 3.387 -0.614 0.492 + 2.216 -1.419 -0.075 + 0.905 -0.689 0.223 + -0.269 -1.513 -0.324 + -1.530 -0.719 -0.113 + -2.845 -1.142 0.028 + -3.603 -0.030 0.200 + -2.810 1.053 0.169 + -1.542 0.667 -0.025 + -0.359 1.433 -0.142 + 0.932 0.696 -0.423 + 2.104 1.501 0.143 +A1AA[A@@H]2A=a3aaaa3[A@H]2A1 + -2.858 1.022 0.169 + -3.196 -0.403 -0.255 + -2.148 -1.416 0.249 + -0.819 -0.955 -0.298 + 0.394 -1.699 -0.039 + 1.362 -0.818 0.044 + 3.135 -0.659 -0.003 + 3.212 1.123 -0.082 + 1.904 1.461 -0.033 + 0.944 0.507 0.111 + -0.498 0.404 0.375 + -1.428 1.428 -0.233 +A1AA=AAA[A@@H]2A[A@H]2AAA=A1 + 2.289 -0.317 -0.369 + 1.669 -1.486 0.398 + 1.007 -2.429 -0.573 + -0.270 -2.699 -0.458 + -1.076 -2.074 0.651 + -2.154 -1.167 0.052 + -1.926 0.271 0.522 + -2.898 1.343 0.023 + -1.470 1.291 -0.524 + -0.496 2.379 -0.068 + 0.885 2.108 -0.669 + 1.894 1.953 0.439 + 2.547 0.826 0.578 +A1AA=A2Aa3[aH]aaa3A[A@@H]2A1 + 3.120 0.727 -0.642 + 3.263 -0.786 -0.432 + 1.904 -1.395 -0.246 + 0.880 -0.763 0.262 + -0.349 -1.444 0.384 + -1.478 -0.665 0.114 + -2.769 -1.038 -0.021 + -3.519 0.119 -0.285 + -2.704 1.146 -0.310 + -1.413 0.690 -0.064 + -0.141 1.479 0.001 + 0.924 0.663 0.747 + 2.278 1.269 0.491 +A1AA=A2AA3=A(AAAA3)A[A@H]2A1 + 3.411 0.746 0.641 + 3.557 -0.767 0.436 + 2.196 -1.380 0.275 + 1.174 -0.757 -0.243 + -0.063 -1.411 -0.347 + -1.200 -0.669 -0.118 + -1.153 0.683 0.028 + -2.358 1.385 0.227 + -3.524 0.714 0.273 + -3.548 -0.624 0.141 + -2.412 -1.319 -0.050 + 0.136 1.460 -0.014 + 1.216 0.662 -0.751 + 2.564 1.280 -0.492 +a1aaa2a(a1)AAa1a2aaa2aaaaa12 + 4.603 -0.082 0.002 + 4.116 1.216 0.002 + 2.752 1.457 0.001 + 1.866 0.380 0.000 + 2.364 -0.940 -0.001 + 3.740 -1.159 0.000 + 1.401 -2.050 -0.001 + 0.083 -1.798 -0.001 + -0.426 -0.546 0.000 + 0.403 0.573 0.000 + -0.141 1.869 -0.006 + -1.488 2.061 0.000 + -2.359 0.950 0.000 + -3.756 1.126 0.001 + -4.579 0.022 0.001 + -4.046 -1.263 0.001 + -2.698 -1.462 0.000 + -1.827 -0.361 0.000 +A1AA[AH+]2AAa3aaaaa3[A@H]2A1 + -2.854 1.628 0.016 + -3.489 0.329 -0.486 + -2.820 -0.863 0.203 + -1.374 -0.849 -0.119 + -0.715 -2.048 0.438 + 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 + 1.454 1.513 0.286 + 0.741 0.326 0.197 + -0.745 0.363 0.431 + -1.347 1.592 -0.254 +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 + -0.248 1.118 -0.026 + -1.412 1.742 -0.039 + -2.415 0.831 -0.016 + -3.810 0.942 -0.015 + -4.582 -0.184 0.012 + -3.998 -1.443 0.038 + -2.625 -1.577 0.037 + -1.824 -0.444 0.010 + -0.454 -0.240 -0.002 + 0.606 -1.097 0.022 + 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 + -3.118 -0.117 -0.416 + -2.324 1.011 -0.388 + -0.990 0.911 0.012 + -0.134 2.115 0.050 + 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 + 0.973 -0.431 0.788 + -0.474 -0.339 0.376 + -1.277 -1.455 0.347 +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 + 0.822 0.952 0.317 + -0.394 1.698 0.071 + -1.362 0.819 -0.019 + -3.135 0.657 -0.036 + -3.214 -1.123 0.062 + -1.905 -1.462 0.065 + -0.943 -0.508 -0.070 + 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 + 2.953 -1.190 0.133 + 1.631 -1.456 -0.115 + 0.741 -0.405 -0.074 + 1.159 0.898 -0.060 + 2.617 1.282 -0.100 + 0.037 1.749 -0.009 + -1.182 0.890 0.009 + -2.533 1.165 0.055 + -3.454 0.122 0.059 + -3.020 -1.185 0.012 + -1.661 -1.474 -0.029 + -0.735 -0.444 -0.037 +A1=AA[a+]2a(A1)[aH]a1aaaaa21 + -3.348 -0.169 0.154 + -2.986 1.125 0.151 + -1.579 1.572 -0.134 + -0.670 0.422 -0.078 + -1.091 -0.830 -0.065 + -2.436 -1.164 -0.093 + -0.029 -1.684 -0.017 + 1.107 -0.913 0.005 + 2.457 -1.236 0.055 + 3.356 -0.182 0.063 + 2.939 1.137 0.024 + 1.601 1.484 -0.025 + 0.673 0.435 -0.035 +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 + -1.237 -1.465 0.185 + -2.479 -0.705 -0.288 + -2.462 0.657 0.289 + -1.288 1.407 -0.209 + -0.017 0.708 0.273 + 1.216 1.467 -0.217 +A1AA2AAAa3aa4A=AAAa4a(A1)a23 + -1.510 -2.821 -0.293 + -2.386 -1.856 0.504 + -2.302 -0.526 -0.112 + -3.257 0.383 0.534 + -3.281 1.701 -0.239 + -1.915 2.364 -0.148 + -0.796 1.362 -0.090 + 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 + 1.376 -0.379 -0.031 + 0.079 -0.886 -0.097 + -0.057 -2.380 -0.193 + -1.006 -0.020 -0.096 +A1AAa2aaa3[aH]a4aaaaa4a3a2A1 + -2.873 2.217 -0.315 + -3.840 1.316 0.465 + -3.747 -0.110 -0.071 + -2.329 -0.614 -0.043 + -2.115 -1.920 -0.030 + -0.909 -2.449 -0.012 + 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 + -1.248 0.266 -0.033 + -1.470 1.719 -0.037 +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 + -1.292 -2.028 -0.067 + -2.120 -0.906 -0.016 + -3.467 -1.083 0.001 + -4.266 0.027 0.418 + -3.826 1.224 -0.317 + -2.457 1.585 0.078 + -1.574 0.365 0.016 + -0.195 0.524 -0.005 + 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 + 2.568 -0.685 0.097 + 1.369 -1.394 -0.030 + 0.184 -0.697 -0.162 + -1.285 -1.082 -0.311 + -1.949 -0.661 1.006 + -1.948 0.664 1.004 + -1.283 1.080 -0.313 + -1.755 -0.001 -1.194 + 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 + 1.359 -0.648 0.244 + 0.883 -1.895 0.106 + -0.460 -2.037 -0.067 + -1.200 -0.839 -0.036 + -2.289 -0.523 -0.754 + -2.715 0.870 -0.337 + -1.564 1.443 0.344 + -0.845 0.298 0.830 + 0.653 0.544 0.747 + 1.006 1.630 -0.288 +A1AA[a+]2a(=A1)[aH]a1aaaaa21 + 3.419 0.124 0.168 + 2.941 -1.155 -0.522 + 1.605 -1.600 0.093 + 0.671 -0.378 0.394 + 1.143 0.857 0.009 + 2.410 1.181 0.048 + 0.059 1.685 -0.061 + -1.093 0.896 -0.048 + -2.444 1.208 -0.090 + -3.386 0.198 -0.063 + -2.987 -1.125 0.011 + -1.644 -1.446 0.047 + -0.689 -0.439 0.020 +a1aa[a+]2a(=[A+]a3aaaaa23)a1 + 3.430 0.137 0.039 + 2.969 -1.172 0.051 + 1.619 -1.445 0.049 + 0.674 -0.374 -0.310 + 1.079 0.871 0.021 + 0.011 1.648 0.009 + -1.107 0.883 0.012 + -2.474 1.183 0.004 + -3.393 0.173 0.011 + -2.986 -1.154 0.022 + -1.644 -1.474 0.036 + -0.696 -0.462 0.029 + 2.512 1.187 0.024 +a1aaa2aa3[aH]a4aaaaa4a3aa2a1 + -4.260 1.100 -0.002 + -4.501 -0.273 -0.002 + -3.474 -1.165 -0.001 + -2.146 -0.702 -0.001 + -1.121 -1.561 -0.001 + 0.118 -1.106 -0.000 + 1.337 -1.753 -0.000 + 2.373 -0.834 -0.000 + 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 + 0.360 0.292 0.013 + -0.643 1.148 -0.000 + -1.900 0.695 -0.000 + -2.989 1.586 -0.001 +A1AA[A@@H]2AA[AH2+]A[A@H]2A1 + -2.478 0.760 0.280 + -2.510 -0.671 -0.259 + -1.272 -1.430 0.222 + -0.016 -0.719 -0.282 + 1.234 -1.467 0.187 + 2.478 -0.709 -0.282 + 2.471 0.659 0.273 + 1.289 1.405 -0.203 + 0.016 0.707 0.276 + -1.215 1.468 -0.215 +A1A=A2A3AA[AH+](AA3)[A@H]2A1 + -2.629 0.089 -0.008 + -1.682 1.128 -0.040 + -0.517 0.735 -0.211 + 0.872 1.350 -0.105 + 1.377 0.796 1.261 + 0.772 -0.606 1.422 + 0.664 -1.244 0.095 + 1.839 -0.879 -0.704 + 1.717 0.583 -1.154 + -0.545 -0.758 -0.594 + -1.871 -1.189 0.042 +A1AA[A@@H]2A[AH2+]A[A@@H]2A1 + 2.166 -0.707 0.001 + 1.956 0.687 0.608 + 1.008 1.450 -0.311 + -0.273 0.728 -0.571 + -1.430 1.183 0.334 + -2.385 0.074 0.188 + -1.598 -1.158 0.196 + -0.299 -0.784 -0.572 + 0.857 -1.475 0.124 +A1AA[A+]2A(=[A+]a3aaaaa23)A1 + -3.322 -0.186 -0.259 + -2.967 1.070 0.213 + -1.629 1.584 -0.133 + -0.670 0.410 0.286 + -1.080 -0.857 -0.017 + -0.033 -1.635 0.020 + 1.085 -0.881 0.006 + 2.442 -1.224 0.034 + 3.352 -0.183 0.009 + 2.952 1.141 -0.042 + 1.614 1.503 -0.071 + 0.679 0.476 -0.047 + -2.423 -1.222 -0.004 +A1A[A@@H]2[AH2+]A[A@H](A1)A2 + 1.626 0.084 0.601 + 1.024 1.323 -0.039 + -0.447 1.150 -0.423 + -1.204 0.717 0.766 + -1.242 -0.753 0.795 + -0.353 -1.221 -0.380 + 1.104 -1.240 0.078 + -0.511 -0.057 -1.395 +a1aaa2AAA3=A(Aa4aaaaa34)a2a1 + -3.812 -1.518 0.184 + -4.447 -0.288 0.053 + -3.705 0.873 -0.121 + -2.328 0.815 -0.163 + -1.525 2.057 -0.432 + -0.194 2.053 0.316 + 0.491 0.718 0.135 + -0.220 -0.429 -0.004 + 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 + -1.689 -0.422 0.008 + -2.434 -1.587 0.158 +a1aaa2Aa3a(aaa4aaaaa34)Aa2a1 + -4.764 0.024 0.004 + -4.386 1.352 -0.001 + -3.045 1.702 -0.003 + -2.067 0.713 0.000 + -0.636 1.078 -0.001 + 0.393 0.021 0.004 + 0.020 -1.325 -0.008 + 1.004 -2.331 -0.003 + 2.345 -2.006 0.002 + 2.745 -0.661 0.002 + 4.111 -0.317 0.007 + 4.484 0.988 0.001 + 3.520 2.013 -0.004 + 2.168 1.707 -0.003 + 1.765 0.365 0.002 + -1.411 -1.695 -0.013 + -2.444 -0.644 0.006 + -3.799 -0.983 0.007 +a1aaa2a(a1)aaa1a2aaa2aaaaa12 + 4.602 0.064 -0.000 + 4.098 -1.233 0.001 + 2.752 -1.459 0.001 + 1.868 -0.377 -0.000 + 2.376 0.942 -0.001 + 3.766 1.141 -0.000 + 1.485 2.037 -0.000 + 0.146 1.848 -0.000 + -0.417 0.559 -0.000 + 0.416 -0.576 -0.000 + -0.130 -1.869 0.001 + -1.476 -2.073 0.001 + -2.393 -0.937 -0.006 + -3.781 -1.124 0.001 + -4.608 -0.039 0.002 + -4.091 1.252 0.001 + -2.743 1.467 -0.000 + -1.869 0.376 -0.000 +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 + -1.232 -0.866 0.569 + -2.095 -1.940 0.458 + -3.270 -1.805 -0.261 + -3.583 -0.601 -0.866 + -2.728 0.479 -0.756 + -1.538 0.347 -0.043 + -0.603 1.515 0.036 + -1.124 2.785 0.109 + 0.317 3.822 0.187 + 1.570 2.564 0.122 + 0.849 1.396 0.042 +A1=AA[A@@]2(AA1)AAa1aaaaa1A2 + -3.669 0.252 -0.840 + -2.605 -0.041 -1.554 + -1.404 -0.193 -1.014 + -1.163 -0.039 0.460 + -2.442 0.291 1.176 + -3.602 0.419 0.513 + -0.584 -1.343 1.024 + 0.558 -1.744 0.200 + 1.510 -0.736 0.057 + 2.799 -1.112 -0.327 + 3.783 -0.161 -0.492 + 3.496 1.175 -0.279 + 2.224 1.552 0.103 + 1.230 0.602 0.275 + -0.138 1.072 0.701 +A1A[A@H]2AA[A@@H](A1)[AH2+]2 + 1.506 -0.002 0.664 + 1.090 -1.255 -0.111 + -0.411 -1.167 -0.431 + -1.149 -0.765 0.867 + -1.144 0.778 0.865 + -0.404 1.168 -0.438 + 1.097 1.249 -0.118 + -0.585 -0.006 -1.296 +A1AAa2aa3a(aa2A1)aa1AA=AAa31 + -4.566 0.273 -0.405 + -4.384 -1.019 0.400 + -3.086 -1.687 -0.049 + -1.947 -0.704 -0.018 + -0.655 -1.211 -0.031 + 0.412 -0.316 -0.023 + 0.150 1.066 0.022 + -1.102 1.490 0.035 + -2.138 0.663 0.019 + -3.514 1.280 0.053 + 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 + -4.279 -0.179 -0.086 + -2.899 0.441 -0.065 + -1.953 -0.531 -0.063 + -2.602 -1.896 -0.084 + -0.543 -0.133 -0.037 + 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 + -1.209 2.157 -0.031 + -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 + -2.727 -1.496 0.036 + -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 + -3.182 -1.503 0.172 + -1.845 -1.567 0.520 + -1.043 -0.449 0.374 + 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 + -3.794 0.961 -0.031 + -4.564 -0.147 -0.005 + -3.997 -1.378 0.025 + -2.703 -1.539 0.030 + -1.872 -0.485 0.006 +A1AA=A2[A@@H](A1)AAa1aaaaa21 + -3.509 -0.361 0.065 + -2.792 -1.486 0.182 + -1.399 -1.454 0.146 + -0.747 -0.370 -0.108 + -1.405 0.940 -0.416 + -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 + -1.241 -1.397 -0.197 + -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 + -3.463 -2.014 0.217 + -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 + -0.431 -0.244 0.071 + 1.923 0.177 -1.267 +A1AAa2[aH]a3[AH+]AA[a+]3a2A1 + -2.766 1.070 0.052 + -3.090 -0.234 0.030 + -2.161 -1.205 -0.010 + -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 + -1.474 1.463 0.034 +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 + -1.652 -0.783 0.019 + -3.003 -0.769 0.350 + -3.716 0.416 0.263 + -3.086 1.586 -0.141 + -1.743 1.579 -0.473 + -1.023 0.401 -0.397 + 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 + -2.441 0.467 -0.122 + -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 + -0.694 -0.437 0.048 +[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 + -2.901 0.501 -0.358 + -2.849 -0.513 0.751 + -2.302 -1.847 0.201 + -1.024 -1.487 -0.527 + 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 + -0.900 1.712 0.442 +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 + -3.239 -0.273 -0.184 + -2.619 -1.506 -0.049 + -1.247 -1.561 0.137 + -0.498 -0.401 0.182 + 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 + -1.837 -2.125 -0.088 + -0.559 -1.600 -0.125 + -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 + -2.664 0.995 -0.332 + -3.531 -0.077 -0.189 + -3.023 -1.329 0.192 + -1.653 -1.471 0.412 + -0.802 -0.391 0.260 + 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 + -0.075 -1.160 0.001 + -1.370 -1.877 -0.000 + -2.438 -0.853 -0.000 + -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 + -0.382 0.272 0.001 + 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 + -3.722 0.828 0.000 + -2.425 1.308 0.000 + -1.360 0.421 0.000 + -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 + 3.103 -1.841 0.001 + 3.381 -0.503 0.000 + 2.335 0.425 0.000 + 2.606 1.873 0.000 + 1.442 2.773 0.000 + 0.174 2.228 0.000 + -0.040 0.903 0.000 + 1.000 -0.011 0.001 +a1aaa2[aH+]a3aaaaa3[aH+]a2a1 + -3.592 0.690 0.236 + -3.601 -0.685 0.194 + -2.401 -1.390 0.025 + -1.199 -0.684 -0.101 + 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 + -0.001 1.345 -0.530 + -1.208 0.712 -0.056 + -2.401 1.391 0.111 +A1AAA2=A(A1)a1aa3aaaa3aa1AA2 + 3.426 1.879 0.399 + 4.245 0.868 -0.413 + 3.854 -0.539 0.036 + 2.358 -0.708 0.015 + 1.507 0.340 -0.008 + 1.965 1.772 -0.037 + 0.062 0.066 -0.004 + -0.856 1.116 -0.019 + -2.215 0.831 -0.014 + -3.432 1.655 -0.026 + -4.462 0.800 -0.028 + -4.015 -0.468 -0.003 + -2.666 -0.504 0.002 + -1.746 -1.546 0.022 + -0.385 -1.269 0.016 + 0.520 -2.274 0.028 + 1.836 -2.027 0.027 +a1aaa2aaa3a4aaaaa4[aH]a3a2a1 + -3.714 -1.566 -0.006 + -4.383 -0.344 -0.007 + -3.694 0.833 0.005 + -2.290 0.820 0.004 + -1.596 1.967 0.001 + -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 + -0.200 -0.434 0.004 + -1.615 -0.424 0.001 + -2.352 -1.615 -0.002 +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 + -3.079 -0.346 0.251 + -2.063 -1.274 0.146 + -0.765 -0.854 -0.111 + 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 + -0.492 0.507 -0.259 + -1.520 1.433 -0.146 +A1AA2A[A@@H]3AAAA3A[A@@H]2A1 + -3.331 -0.081 0.363 + -2.286 -1.175 0.410 + -1.130 -0.734 -0.106 + 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 + -0.040 1.424 -0.166 + -1.264 0.649 -0.599 + -2.519 1.209 0.097 +A1A[A@H]2AAa3aaaaa3[A@@H]2A1 + -3.121 -1.087 -0.033 + -3.075 0.457 -0.195 + -1.583 0.736 -0.377 + -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 + -1.750 -1.547 -0.085 +A1AAA2=A(A1)Aa1aaaaa1[AH+]A2 + -3.258 -1.303 -0.633 + -3.873 0.099 -0.536 + -2.762 1.105 -0.522 + -1.475 0.804 -0.016 + -1.218 -0.412 0.496 + -2.304 -1.473 0.548 + -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 + -0.494 1.947 -0.121 +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 + -0.060 1.544 0.026 + -1.290 2.344 0.029 + -2.512 1.674 0.028 + -2.538 0.285 0.024 + -3.717 -0.667 0.022 + -3.071 -2.063 0.013 + -1.628 -1.808 0.018 + -1.378 -0.454 0.022 + -0.115 0.236 -0.322 + 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 + -2.802 1.391 0.187 + -1.464 0.659 0.416 + -0.300 1.495 -0.106 + 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 + 0.980 -0.686 0.051 + -0.286 -1.503 0.138 + -1.469 -0.676 -0.356 + -2.800 -1.407 -0.040 +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 + -0.253 2.734 0.000 + -0.364 1.408 0.000 + -1.565 0.533 0.000 + -2.861 0.834 0.000 + -3.789 -0.099 0.000 + -3.455 -1.441 0.000 + -2.114 -1.802 0.000 + -1.164 -0.800 0.000 +a1aaa2aa3aa4aa[aH]a4aa3aa2a1 + 4.448 0.697 0.001 + 4.447 -0.699 0.001 + 3.293 -1.413 -0.000 + 2.054 -0.735 -0.000 + 0.907 -1.403 -0.001 + -0.246 -0.734 -0.001 + -1.467 -1.429 -0.000 + -2.658 -0.724 -0.000 + -3.963 -1.096 0.001 + -4.729 -0.036 0.001 + -3.983 1.113 0.001 + -2.650 0.740 -0.000 + -1.468 1.434 -0.000 + -0.245 0.736 -0.001 + 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 + -1.178 -0.638 -0.096 + -1.229 0.710 -0.084 + -2.424 1.388 0.214 + -3.690 0.636 0.522 + -3.658 -0.713 -0.204 + -2.398 -1.467 0.224 + -0.000 1.524 -0.392 + 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 + -1.319 -2.278 -0.102 + -0.293 -2.867 0.589 + 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 + -1.394 1.641 0.127 + -2.329 2.427 -0.479 + -3.729 2.220 -0.052 + -4.109 0.787 -0.318 + -3.240 -0.201 -0.052 +[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 + -1.437 0.874 0.057 + -2.802 1.141 0.017 + -3.704 0.107 -0.090 + -3.264 -1.214 -0.147 + -1.913 -1.501 -0.109 + -0.989 -0.458 -0.009 + 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 + -0.133 -0.828 0.668 + -0.973 -1.241 -0.547 + -2.043 -0.231 -0.684 + -1.894 0.760 0.406 + -0.388 0.687 0.795 + 0.380 1.454 -0.284 +a1aaa2[aH]a3=[A+]AA[a+]3a2a1 + -2.782 1.087 -0.026 + -3.138 -0.250 -0.004 + -2.164 -1.229 0.008 + -0.823 -0.872 -0.011 + 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 + -1.451 1.453 -0.039 +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 + -1.008 -1.798 0.370 + 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 + -4.303 0.077 0.000 + -3.456 -1.010 0.005 + -2.076 -0.822 -0.001 + -1.026 -1.728 -0.001 + 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 + -1.566 0.484 -0.001 + -2.434 1.574 -0.001 +a1aaa2Aa3a(aaa4AAAa34)Aa2a1 + -4.468 -0.085 0.283 + -4.163 1.262 0.206 + -2.860 1.675 -0.004 + -1.849 0.730 -0.140 + -0.447 1.150 -0.360 + 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 + -1.084 -1.647 -0.211 + -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 + -0.017 1.313 -0.255 + -1.227 0.664 -0.114 + -1.272 -0.719 -0.149 + -2.508 -1.358 0.006 + -3.612 -0.602 0.182 + -3.514 0.755 0.205 + -2.355 1.362 0.061 + -0.022 -1.523 -0.350 +a1aaa2a(a1)Aa1aaaa3AAAA2a13 + -4.056 0.297 -0.321 + -3.656 -1.027 -0.300 + -2.329 -1.350 -0.087 + -1.383 -0.346 0.108 + -1.790 0.981 0.085 + -3.124 1.301 -0.129 + -0.618 2.272 0.325 + 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 + -0.055 -0.731 0.320 + 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 + -1.226 -0.749 -0.182 + -2.205 -1.476 0.474 + -3.413 -0.853 0.744 + -3.609 0.462 0.360 + -2.611 1.183 -0.270 + -1.384 0.571 -0.524 + -0.382 1.266 -1.077 + 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 + -3.207 -0.214 0.212 + -2.446 0.952 0.068 + -1.087 0.862 -0.136 + -0.301 2.019 -0.294 + 1.029 1.956 0.039 + 1.523 0.610 0.477 + 3.021 0.372 0.274 + 3.119 -1.141 -0.056 + 1.647 -1.638 -0.095 + 0.981 -0.353 -0.385 + -0.469 -0.403 -0.194 + -1.227 -1.553 -0.053 +A1=AA2=[A+]a3aaaaa3[A+]2AA1 + -3.313 0.209 -0.022 + -2.423 1.176 0.115 + -1.109 0.850 0.092 + -0.063 1.633 0.013 + 1.070 0.880 -0.002 + 2.427 1.202 -0.078 + 3.371 0.200 -0.076 + 2.984 -1.130 0.002 + 1.648 -1.466 0.083 + 0.681 -0.472 0.078 + -0.693 -0.417 -0.209 + -1.641 -1.578 0.259 + -2.933 -1.086 -0.254 +A1A[A@@H]2Aa3aaaaa3[A@H]2A1 + -3.313 0.645 -0.037 + -2.876 -0.852 -0.048 + -1.406 -0.809 -0.369 + -0.375 -1.722 0.204 + 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 + 0.483 0.496 0.179 + -0.976 0.509 0.387 + -1.992 1.474 -0.161 +a1aaa2AA[A@@H]3A[A@@H]3a2a1 + -2.575 -0.827 0.151 + -2.693 0.541 -0.045 + -1.560 1.318 -0.193 + -0.309 0.732 -0.146 + 0.950 1.569 -0.345 + 1.962 1.142 0.727 + 2.344 -0.324 0.469 + 2.203 -0.842 -0.963 + 1.183 -1.260 0.098 + -0.189 -0.634 0.049 + -1.318 -1.414 0.198 +A1AA=A2[A@@H](A1)Aa1aaaaa21 + -3.285 0.141 0.517 + -3.081 -1.134 -0.194 + -1.618 -1.525 -0.035 + -0.749 -0.534 -0.212 + -1.195 0.885 -0.534 + -2.342 1.181 0.335 + -0.030 1.710 -0.230 + 1.082 0.882 -0.057 + 2.422 1.212 0.118 + 3.377 0.223 0.229 + 3.014 -1.112 0.167 + 1.690 -1.461 0.003 + 0.711 -0.472 -0.102 +A1A[A@H]2Aa3aaaaa3[A@@H]2A1 + -3.307 0.651 0.022 + -2.878 -0.848 0.053 + -1.408 -0.807 0.373 + -0.376 -1.724 -0.186 + 0.858 -0.872 -0.094 + 2.199 -1.210 0.035 + 3.157 -0.223 0.136 + 2.783 1.109 0.106 + 1.454 1.461 -0.040 + 0.480 0.495 -0.157 + -0.976 0.497 -0.396 + -1.987 1.472 0.147 +[AH2+]1AAA2(AA1)AAa1aaaaa21 + 3.464 -0.647 -0.250 + 2.824 0.308 -1.180 + 1.334 -0.029 -1.288 + 0.692 0.072 0.095 + 1.415 -0.851 1.075 + 2.902 -0.488 1.109 + 0.752 1.429 0.563 + -0.478 2.029 0.116 + -1.483 0.903 0.033 + -2.861 0.883 -0.026 + -3.531 -0.325 -0.099 + -2.821 -1.510 -0.112 + -1.439 -1.490 -0.053 + -0.770 -0.286 0.019 +a1aaa2[aH+]a3=AA=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 0.593 -0.071 + 2.032 1.372 -0.028 + 1.001 0.395 0.293 + -0.443 0.469 -0.030 + -1.424 1.450 0.019 +a1aaa2a(a1)Aa1aaaa3aaaa2a13 + -4.025 0.571 -0.002 + -3.789 -0.794 0.004 + -2.497 -1.282 -0.001 + -1.421 -0.398 -0.000 + -1.661 0.989 -0.000 + -2.973 1.463 -0.001 + -0.527 1.932 -0.000 + 0.851 1.394 0.001 + 1.897 2.205 -0.000 + 3.143 1.759 -0.000 + 3.434 0.401 -0.000 + 2.369 -0.511 -0.000 + 2.543 -1.906 -0.000 + 1.434 -2.705 -0.000 + 0.209 -2.208 -0.000 + -0.035 -0.908 -0.000 + 1.045 -0.000 -0.000 +a1aaa2Aa3a(Aa2a1)aa1aaaaa31 + 4.556 -0.368 -0.003 + 4.386 1.015 -0.002 + 3.132 1.555 -0.000 + 2.017 0.717 0.001 + 0.648 1.265 0.002 + -0.423 0.335 0.002 + -0.165 -1.024 0.001 + 1.098 -1.488 0.001 + 2.176 -0.679 0.001 + 3.459 -1.212 -0.000 + -1.340 -1.683 0.001 + -2.390 -0.834 0.001 + -3.764 -1.036 -0.000 + -4.623 0.049 -0.006 + -4.123 1.346 0.001 + -2.761 1.561 0.001 + -1.890 0.476 0.001 +A1=Aa2aa3Aa4aaaaa4Aa3aa2AA1 + 4.874 -0.750 0.144 + 3.755 -1.400 -0.143 + 2.463 -0.689 -0.112 + 1.253 -1.402 -0.074 + 0.042 -0.708 -0.045 + -1.232 -1.446 -0.004 + -2.510 -0.705 0.020 + -3.719 -1.392 0.050 + -4.914 -0.692 0.075 + -4.919 0.688 0.062 + -3.722 1.396 0.033 + -2.507 0.702 0.011 + -1.231 1.439 -0.020 + 0.043 0.703 -0.055 + 1.256 1.399 -0.102 + 2.457 0.704 -0.140 + 3.763 1.449 -0.236 + 4.849 0.703 0.536 +A1Aa2[aH+]a3aaaaa3[aH+]a2A1 + -3.639 -0.015 0.181 + -2.746 -1.237 0.090 + -1.463 -0.740 -0.056 + -0.236 -1.498 -0.193 + 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 + -0.340 1.439 -0.206 + -1.498 0.648 -0.061 + -2.749 1.105 0.075 +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 + -2.830 -0.889 0.034 + -0.723 -2.042 0.086 + 0.617 -2.089 0.139 + 1.396 -0.841 0.061 + 2.789 -0.859 0.115 + 3.489 0.325 0.045 + 2.812 1.526 -0.092 + 1.431 1.552 -0.157 + 0.708 0.378 -0.073 +a1aaa2[aH]a3aaaaa3[aH]a2a1 + -3.541 0.692 0.328 + -3.542 -0.690 0.328 + -2.373 -1.389 0.079 + -1.204 -0.699 -0.181 + -0.000 -1.379 -0.445 + 1.204 -0.699 -0.180 + 2.374 -1.389 0.075 + 3.542 -0.690 0.329 + 3.541 0.693 0.328 + 2.372 1.390 0.075 + 1.203 0.698 -0.181 + -0.000 1.375 -0.444 + -1.203 0.698 -0.181 + -2.372 1.390 0.075 +A1Aa2aa3a(aa2A1)aa1aaaaa31 + -4.545 0.530 0.335 + -3.441 1.515 -0.103 + -2.155 0.713 -0.073 + -0.863 1.131 -0.058 + 0.180 0.258 -0.030 + -0.044 -1.097 -0.016 + -1.429 -1.582 -0.033 + -2.460 -0.649 -0.061 + -3.961 -0.837 -0.081 + 1.109 -1.736 0.012 + 2.125 -0.840 0.019 + 3.518 -0.970 0.047 + 4.306 0.145 0.046 + 3.739 1.412 0.018 + 2.369 1.565 -0.009 + 1.551 0.444 -0.009 +A1AAAAAAAAa2aaaaa2AAAAAAA1 + 4.761 -0.662 -0.232 + 4.709 0.765 0.319 + 3.575 1.444 -0.224 + 3.241 2.654 0.459 + 2.170 3.408 -0.333 + 0.878 3.078 0.179 + -0.067 2.703 -0.824 + -1.460 2.599 -0.199 + -1.596 1.337 0.457 + -2.754 0.655 0.248 + -3.972 1.268 0.490 + -5.153 0.570 0.275 + -5.112 -0.740 -0.182 + -3.896 -1.352 -0.423 + -2.716 -0.659 -0.208 + -1.520 -1.265 -0.442 + -1.371 -2.608 0.022 + -0.015 -2.762 0.713 + 0.990 -3.034 -0.266 + 2.262 -3.378 0.286 + 3.360 -2.596 -0.437 + 3.682 -1.423 0.314 +A1AAA2=Aa3aaaaa3A[A@@H]2A1 + 3.514 0.721 -0.063 + 3.583 -0.619 -0.092 + 2.470 -1.376 -0.050 + 1.206 -0.752 0.076 + 0.064 -1.455 -0.130 + -1.208 -0.716 -0.059 + -2.427 -1.381 0.071 + -3.598 -0.652 0.115 + -3.566 0.731 0.030 + -2.362 1.402 -0.094 + -1.178 0.688 -0.136 + 0.022 1.319 -0.246 + 1.116 0.706 0.431 + 2.367 1.389 0.147 +A1AAa2aaa3aa4AA=AAa4a3a2A1 + 2.795 -1.982 -0.412 + 3.715 -1.186 0.344 + 3.705 0.191 -0.029 + 2.295 0.725 -0.014 + 2.102 2.117 -0.015 + 0.874 2.626 -0.010 + -0.184 1.848 -0.004 + -1.932 2.159 0.001 + -2.512 0.484 0.012 + -3.784 -0.112 0.019 + -3.872 -1.458 0.033 + -2.792 -2.190 0.029 + -1.556 -1.670 0.022 + -1.361 -0.288 0.012 + -0.088 0.440 0.002 + 1.222 -0.107 -0.003 + 1.373 -1.604 0.007 +a1aaa2[aH]a3=AA=A[a+]3a2a1 + -2.758 1.093 -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 + 2.747 -0.693 -0.043 + 3.141 0.597 -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 +a1aaa2A=AAA3=AA=A[A+]3a2a1 + -2.676 1.549 0.345 + -3.312 0.334 0.150 + -2.576 -0.791 -0.153 + -1.177 -0.718 -0.267 + -0.454 -1.940 -0.635 + 0.660 -2.379 -0.157 + 1.380 -1.670 0.906 + 1.736 -0.300 0.387 + 2.925 0.216 0.265 + 2.835 1.392 -0.252 + 1.581 1.687 -0.474 + 0.922 0.492 -0.355 + -0.544 0.499 -0.025 + -1.302 1.631 0.259 +a1aaa2AAa3a4AAA=Aa4aa3a2a1 + -3.926 -1.480 0.196 + -4.507 -0.231 0.061 + -3.722 0.893 -0.123 + -2.349 0.780 -0.175 + -1.489 1.980 -0.455 + -0.162 1.941 0.293 + 0.504 0.583 0.104 + 1.891 0.376 0.059 + 2.907 1.388 0.127 + 4.186 0.949 0.076 + 4.516 -0.367 -0.035 + 3.606 -1.330 -0.103 + 2.332 -0.967 -0.059 + 0.825 -1.889 -0.119 + -0.297 -0.528 -0.011 + -1.757 -0.482 -0.006 + -2.551 -1.609 0.163 +A1A[A@@H]2A[AH2+]A[A@H]2A1 + -2.260 0.004 0.085 + -1.330 -1.248 0.060 + 0.004 -0.699 -0.347 + 1.357 -1.209 0.052 + 2.207 0.005 0.088 + 1.341 1.201 -0.159 + 0.005 0.711 0.366 + -1.324 1.234 -0.142 +A1A2A[AH+]3AA1A[AH+](A2)A3 + -0.011 -0.027 -1.712 + 0.054 -1.292 -0.865 + -1.191 -1.274 0.039 + -1.212 -0.042 0.866 + -1.298 1.176 0.005 + -0.058 1.263 -0.901 + 1.191 1.270 -0.006 + 1.218 0.064 0.854 + 1.298 -1.164 0.029 + 0.006 0.023 1.693 +A1=A[A@H]2A=AA=A[A@@H]2AA1 + 2.375 -0.762 0.128 + 1.239 -1.412 -0.167 + -0.042 -0.684 -0.420 + -1.251 -1.422 0.079 + -2.385 -0.720 0.241 + -2.408 0.726 -0.060 + -1.263 1.426 -0.054 + 0.011 0.691 0.251 + 1.238 1.431 -0.275 + 2.485 0.726 0.275 +a1aaa2Aa3aaa4aaaaa4a3Aa2a1 + 4.272 1.247 -0.289 + 4.533 -0.043 -0.322 + 3.599 -0.952 -0.129 + 2.339 -0.596 0.111 + 1.393 -1.536 0.307 + 0.079 -1.225 0.168 + -0.836 -2.271 -0.028 + -2.165 -2.030 -0.168 + -2.641 -0.708 -0.118 + -4.010 -0.419 -0.248 + -4.432 0.874 -0.203 + -3.528 1.918 -0.018 + -2.195 1.675 0.119 + -1.722 0.352 0.074 + -0.351 0.067 0.219 + 0.615 1.203 0.428 + 2.021 0.753 0.156 + 3.034 1.686 -0.054 +A1AA[A@@]2(A1)AAAa1aaaaa21 + -2.828 -1.042 -0.425 + -2.798 -0.694 0.867 + -1.755 0.118 1.138 + -1.032 0.299 -0.176 + -1.812 -0.504 -1.126 + -1.032 1.768 -0.586 + 0.004 2.509 0.270 + 1.297 1.981 -0.028 + 1.456 0.632 -0.007 + 2.743 0.114 0.086 + 2.944 -1.251 0.102 + 1.860 -2.110 0.025 + 0.578 -1.597 -0.065 + 0.372 -0.228 -0.080 +A1AAa2aaa3Aa4aaaaa4Aa3a2A1 + 3.521 2.017 0.417 + 4.478 1.036 -0.271 + 4.165 -0.373 0.229 + 2.693 -0.668 0.097 + 2.297 -2.000 0.150 + 0.964 -2.351 0.052 + 0.003 -1.360 -0.107 + -1.432 -1.708 -0.214 + -2.442 -0.642 -0.075 + -3.790 -0.960 0.115 + -4.727 0.063 0.244 + -4.331 1.383 0.184 + -2.998 1.712 -0.005 + -2.047 0.708 -0.135 + -0.621 1.045 -0.324 + 0.399 -0.013 -0.160 + 1.751 0.326 -0.061 + 2.116 1.786 -0.136 +a1aaa2a(a1)Aa1aaaa3aaa2a13 + -3.882 -0.537 -0.002 + -3.697 0.839 -0.004 + -2.428 1.371 -0.002 + -1.315 0.525 0.001 + -1.501 -0.879 0.002 + -2.804 -1.390 0.001 + -0.361 -1.823 0.003 + 0.946 -1.285 0.001 + 2.148 -2.009 -0.001 + 3.373 -1.329 -0.003 + 3.513 0.044 -0.003 + 2.310 0.887 0.000 + 1.914 2.128 0.001 + 0.689 2.244 0.002 + 0.040 1.073 0.001 + 1.053 0.148 0.001 +a1aaa2aa3aa4aaaaa4aa3aa2a1 + -4.807 -0.699 0.003 + -4.808 0.697 -0.002 + -3.655 1.412 -0.001 + -2.414 0.734 0.000 + -1.214 1.435 0.000 + -0.000 0.736 0.001 + 1.214 1.435 0.001 + 2.415 0.734 0.001 + 3.655 1.412 0.000 + 4.808 0.697 -0.001 + 4.807 -0.699 -0.001 + 3.653 -1.412 0.000 + 2.414 -0.734 0.000 + 1.213 -1.434 0.000 + -0.000 -0.734 0.000 + -1.214 -1.434 0.000 + -2.414 -0.734 0.000 + -3.653 -1.413 -0.002 +a1aaa2AA[A@H]3AAA[A+]3a2a1 + -2.615 1.450 0.038 + -3.224 0.216 0.164 + -2.465 -0.939 0.132 + -1.091 -0.867 -0.032 + -0.331 -2.050 -0.037 + 1.127 -1.965 -0.267 + 1.571 -0.656 0.380 + 3.059 -0.341 0.195 + 3.101 1.201 0.029 + 1.614 1.648 0.060 + 0.974 0.381 -0.366 + -0.474 0.384 -0.169 + -1.246 1.535 -0.128 +A1=AAa2a(=A1)[aH]a1aaaaa21 + -3.406 -0.143 -0.006 + -2.968 1.167 -0.005 + -1.598 1.434 0.007 + -0.704 0.426 0.005 + -1.119 -0.872 0.000 + -2.471 -1.171 -0.003 + -0.017 -1.691 0.004 + 1.119 -0.892 0.002 + 2.478 -1.179 -0.001 + 3.398 -0.151 -0.004 + 2.973 1.167 -0.003 + 1.625 1.464 -0.001 + 0.691 0.437 0.002 +a1aa2[A@H]3AA[A@H](A3)a2a1 + 2.666 0.680 -0.177 + 1.473 1.377 -0.044 + 0.345 0.691 0.128 + -1.160 0.980 0.316 + -1.809 0.497 -1.019 + -1.665 -1.043 -0.972 + -0.919 -1.302 0.377 + -1.578 -0.191 1.277 + 0.456 -0.706 0.170 + 2.188 -0.987 -0.059 +A1AA[A@H]2A[AH2+]A[A@H]2A1 + -1.990 0.546 -0.537 + -1.944 -0.959 -0.247 + -0.493 -1.422 -0.329 + 0.365 -0.728 0.730 + 1.844 -0.919 0.290 + 2.201 0.262 -0.519 + 1.028 1.155 -0.605 + 0.210 0.801 0.650 + -1.221 1.266 0.571 +A1AAA2(A1)A1AA3AA(A1)AA2A3 + -2.943 -0.808 0.329 + -3.015 0.692 0.151 + -1.805 1.165 -0.241 + -0.810 0.103 -0.220 + -1.653 -1.187 -0.440 + 0.228 0.176 -1.330 + 1.218 1.321 -1.135 + 1.893 1.194 0.232 + 2.692 -0.112 0.262 + 1.731 -1.286 0.044 + 1.031 -1.139 -1.306 + 0.710 -1.294 1.183 + -0.113 -0.002 1.135 + 0.836 1.182 1.335 +A1AAA2=Aa3aaaaa3AA[A@H]2A1 + 3.459 -0.712 0.493 + 3.693 0.699 -0.037 + 2.504 1.184 -0.846 + 1.193 0.712 -0.341 + 0.058 1.373 -0.658 + -1.222 0.752 -0.198 + -2.191 1.475 0.479 + -3.395 0.851 0.763 + -3.596 -0.464 0.380 + -2.611 -1.179 -0.275 + -1.391 -0.563 -0.551 + -0.384 -1.268 -1.086 + 0.654 -1.739 -0.182 + 0.982 -0.418 0.639 + 2.252 -0.710 1.427 +a1aaa2aa3aaa4aaaaa4a3aa2a1 + -4.214 1.423 -0.000 + -4.635 0.077 0.000 + -3.717 -0.958 -0.005 + -2.342 -0.664 0.001 + -1.432 -1.639 0.001 + -0.143 -1.333 0.001 + 0.875 -2.393 0.001 + 2.220 -2.067 0.000 + 2.662 -0.672 -0.000 + 4.029 -0.367 -0.001 + 4.439 0.946 -0.001 + 3.511 1.977 -0.001 + 2.161 1.702 0.001 + 1.721 0.378 0.000 + 0.282 0.068 0.001 + -0.616 1.039 0.001 + -1.916 0.738 0.001 + -2.891 1.752 0.000 +A1=AA=a2a(=AA1)aaa1aaaaa21 + 3.468 -0.990 -0.000 + 2.434 -1.784 -0.000 + 1.100 -1.497 -0.001 + 0.513 -0.302 -0.000 + 1.141 1.023 0.001 + 2.523 1.319 0.000 + 3.549 0.406 -0.000 + 0.333 2.173 0.001 + -1.018 2.079 0.000 + -1.686 0.835 -0.001 + -3.088 0.774 -0.001 + -3.715 -0.437 -0.001 + -2.986 -1.621 0.004 + -1.620 -1.598 -0.001 + -0.948 -0.374 -0.001 +a1aaa2a(a1)a1aaaa3aaaa2a13 + 3.697 -0.769 -0.000 + 3.735 0.704 -0.000 + 2.611 1.387 -0.000 + 1.316 0.689 -0.000 + 1.277 -0.639 -0.000 + 2.542 -1.397 -0.000 + -0.122 -1.094 -0.000 + -0.820 -2.394 -0.000 + -2.141 -2.416 -0.001 + -2.953 -1.179 -0.002 + -2.332 -0.024 0.006 + -2.966 1.305 -0.001 + -2.186 2.371 -0.001 + -0.715 2.319 -0.000 + -0.070 1.180 -0.000 + -0.874 -0.042 -0.000 +A1A=Aa2a(=A1)[aH]a1aaaaa21 + 3.353 -0.160 -0.004 + 2.944 1.194 -0.003 + 1.611 1.476 0.000 + 0.706 0.438 0.002 + 1.140 -0.852 0.002 + 2.433 -1.131 -0.002 + 0.050 -1.684 0.005 + -1.098 -0.900 0.001 + -2.453 -1.206 -0.003 + -3.387 -0.190 -0.006 + -2.979 1.134 -0.005 + -1.635 1.449 0.007 + -0.688 0.434 0.005 +a1aaa2a(a1)Aa1a2aa2aaaaa12 + -4.461 -0.369 -0.002 + -4.199 0.990 -0.001 + -2.899 1.447 -0.000 + -1.838 0.536 -0.000 + -2.115 -0.832 -0.001 + -3.418 -1.278 0.004 + -0.788 -1.544 -0.000 + 0.283 -0.456 0.000 + -0.380 0.725 0.000 + 0.899 1.961 0.001 + 2.312 0.889 0.000 + 3.675 1.097 -0.000 + 4.529 0.006 -0.001 + 3.997 -1.281 -0.001 + 2.654 -1.494 -0.000 + 1.750 -0.403 0.001 +A1AAA2(AA1)A=AAa1a[aH]aa21 + 3.217 0.401 -0.347 + 2.783 0.456 1.043 + 1.464 -0.230 1.321 + 0.553 -0.556 0.164 + 1.212 -0.611 -1.209 + 2.212 0.523 -1.411 + -0.064 -1.930 0.381 + -1.370 -2.195 0.167 + -2.247 -1.297 -0.322 + -1.920 0.011 -0.141 + -2.701 1.051 -0.152 + -1.916 2.178 0.108 + -0.630 1.765 0.276 + -0.593 0.438 0.116 +A1AA2Aa3aaaaa3A=A[A@@H]2A1 + 3.743 -0.475 0.474 + 2.808 -1.215 -0.463 + 1.457 -0.703 -0.210 + 0.301 -1.276 -0.579 + -1.003 -0.676 -0.251 + -2.046 -1.542 0.100 + -3.289 -1.042 0.439 + -3.509 0.330 0.436 + -2.497 1.193 0.087 + -1.230 0.706 -0.273 + -0.299 1.623 -0.644 + 0.933 1.644 -0.332 + 1.564 0.572 0.518 + 3.062 0.865 0.698 +A1AAa2aa3A=a4aaaaa4Aa3a2A1 + -3.836 1.759 -0.424 + -4.622 0.729 0.392 + -4.157 -0.679 -0.007 + -2.658 -0.700 -0.007 + -1.596 -2.119 -0.033 + -0.031 -1.282 -0.018 + 1.228 -1.676 -0.024 + 2.219 -0.789 -0.009 + 3.558 -1.237 -0.017 + 4.564 -0.324 -0.002 + 4.263 1.054 0.021 + 3.020 1.468 0.029 + 1.958 0.553 0.014 + 0.691 1.011 0.023 + -0.390 0.081 0.007 + -1.827 0.361 0.012 + -2.378 1.784 0.037 +a1aaa2aa3=[A+]A=A[a+]3a2a1 + -2.717 -1.153 0.029 + -3.223 0.135 0.004 + -2.346 1.205 -0.003 + -0.990 0.970 0.010 + 0.444 2.018 0.007 + 1.679 0.739 0.032 + 2.948 0.473 0.044 + 3.115 -0.873 0.062 + 1.880 -1.441 0.059 + 1.021 -0.363 -0.306 + -0.449 -0.320 0.029 + -1.362 -1.387 0.035 +A1AAA2=A(A1)AA1=A(AAAA1)A2 + 3.637 0.756 -0.252 + 3.722 -0.636 0.384 + 2.452 -1.386 0.087 + 1.236 -0.706 -0.116 + 1.164 0.636 -0.045 + 2.387 1.459 0.280 + -0.000 1.275 -0.257 + -1.164 0.636 -0.045 + -1.236 -0.706 -0.115 + -2.451 -1.386 0.091 + -3.722 -0.635 0.385 + -3.637 0.754 -0.255 + -2.388 1.460 0.277 + -0.000 -1.515 -0.418 +[AH2+]1AAa2a(A1)aa1AAAAa21 + -3.469 -0.067 -0.440 + -3.007 -1.193 0.398 + -1.581 -1.575 -0.007 + -0.723 -0.315 0.023 + -1.312 0.904 0.014 + -2.782 1.181 -0.028 + 0.030 2.059 0.059 + 1.336 0.952 0.090 + 2.695 1.126 0.135 + 3.522 0.014 -0.371 + 2.944 -1.278 -0.016 + 1.616 -1.498 0.082 + 0.728 -0.313 0.061 +a1aaa2[a+]a3aaaaa3[a+]a2a1 + -3.558 0.715 -0.000 + -3.572 -0.676 0.005 + -2.406 -1.387 -0.002 + -1.183 -0.716 -0.002 + -0.005 -1.413 -0.001 + 1.177 -0.720 -0.001 + 2.392 -1.396 0.000 + 3.578 -0.682 0.001 + 3.568 0.713 0.002 + 2.389 1.402 0.000 + 1.162 0.697 -0.000 + 0.003 1.359 -0.001 + -1.163 0.697 -0.001 + -2.381 1.401 -0.000 +a1aaa2a(a1)aa1aaa3AAAa3a21 + -3.827 1.065 -0.007 + -2.823 1.922 0.030 + -1.566 1.557 0.042 + -1.211 0.253 0.016 + -2.263 -0.670 -0.022 + -3.585 -0.245 -0.034 + -1.470 -2.254 -0.047 + 0.225 -1.723 -0.009 + 1.372 -2.368 -0.006 + 2.523 -1.725 0.026 + 2.555 -0.338 0.063 + 3.728 0.619 0.096 + 3.147 1.989 -0.319 + 1.665 1.857 0.094 + 1.378 0.375 0.056 + 0.148 -0.319 0.023 +A1[AH2+]Aa2aaa3aaaa(A1)a23 + 2.487 1.149 -0.249 + 2.453 -0.216 -0.858 + 2.115 -1.282 0.144 + 0.602 -1.339 0.179 + -0.241 -2.398 0.155 + -1.523 -1.954 0.054 + -1.564 -0.613 -0.068 + -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 + 0.008 0.720 -1.293 + -1.143 0.475 -0.554 + -1.957 1.549 -0.227 + -3.108 1.356 0.511 + -3.456 0.084 0.928 + -2.652 -0.989 0.605 + -1.491 -0.799 -0.142 + -0.718 -1.910 -0.458 + 0.607 -1.957 -0.455 + 1.478 -0.816 -0.132 + 2.643 -1.032 0.611 +a1aaa2A[A@H]3A[A@H]3Aa2a1 + 2.608 0.705 0.332 + 2.622 -0.691 0.331 + 1.448 -1.411 0.037 + 0.278 -0.713 -0.257 + -0.981 -1.411 -0.572 + -2.270 -0.769 -0.088 + -2.191 0.004 1.112 + -2.268 0.773 -0.091 + -0.977 1.409 -0.577 + 0.283 0.704 -0.258 + 1.450 1.398 0.035 +A1AAa2a(A1)[a+]a1AA=AAa21 + -3.318 -0.215 0.058 + -2.962 1.077 0.027 + -1.667 1.477 -0.018 + -0.694 0.458 -0.031 + -1.078 -0.892 0.002 + -2.424 -1.231 0.048 + 0.022 -1.629 -0.018 + 1.074 -0.846 -0.060 + 2.414 -1.179 -0.088 + 3.337 -0.146 0.140 + 3.010 1.081 0.133 + 1.617 1.582 -0.125 + 0.673 0.467 -0.073 +A1Aa2aa3aaaaa3a2a2aaaa2A1 + -2.129 -2.408 0.355 + -1.223 -2.080 -0.843 + 0.007 -1.308 -0.484 + 1.274 -1.745 -0.373 + 2.114 -0.729 -0.136 + 3.496 -0.688 0.022 + 4.070 0.547 0.269 + 3.316 1.704 0.366 + 1.940 1.691 0.221 + 1.342 0.457 -0.031 + -0.023 0.029 -0.235 + -1.326 0.722 -0.158 + -1.741 1.892 -0.635 + -3.062 2.022 -0.387 + -3.482 0.939 0.304 + -2.363 0.118 0.492 + -2.212 -1.158 1.254 +a1aaa2A3AA(a2a1)a1aaaaa31 + 3.173 -0.695 1.049 + 3.173 0.689 1.052 + 2.186 1.386 0.376 + 1.208 0.697 -0.299 + 0.001 1.143 -1.128 + 0.001 0.008 -2.224 + -0.001 -1.133 -1.136 + 1.207 -0.693 -0.303 + 2.184 -1.388 0.367 + -1.208 -0.713 -0.293 + -2.186 -1.385 0.367 + -3.173 -0.691 1.047 + -3.173 0.691 1.051 + -2.185 1.388 0.374 + -1.207 0.698 -0.300 +A1AA[A@@H]2Aa3aaaa3A=A2A1 + -2.991 0.921 0.561 + -3.149 -0.564 0.883 + -1.798 -1.261 0.810 + -1.031 -1.045 -0.469 + 0.524 -1.926 -0.536 + 1.638 -0.646 -0.070 + 2.826 -0.720 0.452 + 3.312 0.468 0.586 + 2.452 1.360 0.167 + 1.340 0.687 -0.232 + 0.104 1.151 -0.672 + -0.937 0.434 -0.695 + -2.292 1.136 -0.787 +A1AA[A@H]2Aa3aaaaa3A=A2A1 + 3.385 0.996 -0.589 + 3.664 -0.498 -0.615 + 2.469 -1.339 -0.318 + 1.312 -0.855 0.148 + -0.067 -1.915 0.437 + -1.376 -0.782 0.104 + -2.576 -1.236 -0.244 + -3.583 -0.407 -0.433 + -3.450 0.897 -0.289 + -2.283 1.440 0.036 + -1.171 0.598 0.235 + 0.029 1.149 0.532 + 1.181 0.579 0.426 + 2.460 1.373 0.569 +A1AAA2=A(A1)A=Aa1aaaaa1A2 + 3.586 -0.085 1.053 + 3.567 1.053 0.027 + 2.149 1.624 -0.047 + 1.181 0.531 -0.422 + 1.439 -0.789 -0.102 + 2.595 -1.138 0.634 + 0.535 -1.854 -0.547 + -0.740 -1.808 -0.580 + -1.543 -0.772 -0.195 + -2.728 -1.040 0.491 + -3.570 -0.005 0.850 + -3.245 1.299 0.531 + -2.062 1.578 -0.135 + -1.202 0.552 -0.484 + 0.035 0.858 -1.077 +a1aaa2a(a1)a[a+]a1aaaaa21 + -3.506 -0.252 -0.000 + -2.864 -1.485 -0.000 + -1.499 -1.564 -0.000 + -0.745 -0.394 -0.000 + -1.393 0.865 0.001 + -2.792 0.912 0.001 + -0.606 2.038 -0.000 + 0.696 1.991 -0.001 + 1.395 0.845 -0.001 + 2.800 0.865 -0.001 + 3.502 -0.298 0.004 + 2.841 -1.539 -0.001 + 1.448 -1.588 -0.001 + 0.722 -0.401 -0.000 +A1AA[A@]2(A1)AAa1aaaaa1A2 + -3.125 -0.304 -1.111 + -3.628 0.586 -0.090 + -2.662 0.497 0.980 + -1.366 0.032 0.298 + -1.692 -0.112 -1.093 + -0.915 -1.307 0.879 + 0.296 -1.700 0.222 + 1.251 -0.742 0.071 + 2.557 -1.128 -0.208 + 3.541 -0.179 -0.380 + 3.230 1.178 -0.260 + 1.918 1.567 0.024 + 0.935 0.608 0.189 + -0.338 1.003 0.473 +a1aaa2aa3[a+]aaa3[aH]a2a1 + -3.303 -0.630 0.001 + -3.262 0.760 -0.000 + -2.071 1.422 -0.001 + -0.864 0.698 0.000 + 0.306 1.353 -0.000 + 1.448 0.703 0.000 + 2.751 1.097 -0.000 + 3.552 0.039 0.000 + 2.788 -1.154 0.001 + 1.446 -0.773 0.001 + 0.260 -1.442 -0.004 + -0.908 -0.713 0.001 + -2.140 -1.365 0.001 +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 +A1A[A@@H]2AAa3aaaa(A1)a23 + 2.595 -0.851 -0.138 + 2.277 0.549 0.392 + 1.093 1.097 -0.408 + 0.490 2.384 0.176 + -0.972 2.173 0.017 + -1.221 0.813 -0.069 + -2.414 0.089 0.017 + -2.310 -1.293 0.072 + -1.087 -1.965 0.073 + 0.108 -1.247 -0.013 + 1.469 -1.858 0.031 + -0.024 0.112 -0.151 +a1aaa2a(a1)[A-]Aa1aaaaa21 + 3.534 -0.265 0.041 + 2.880 -1.392 -0.425 + 1.493 -1.409 -0.543 + 0.732 -0.325 -0.120 + 1.418 0.843 0.269 + 2.799 0.860 0.360 + 0.734 2.063 0.565 + -0.661 2.281 -0.379 + -1.526 0.752 -0.165 + -2.896 0.711 -0.160 + -3.545 -0.497 0.036 + -2.798 -1.637 0.268 + -1.418 -1.589 0.264 + -0.745 -0.400 -0.008 +A1[AH2+]Aa2aa3AAA=Aa3a2A1 + -3.002 1.191 -0.404 + -3.463 0.074 0.446 + -2.780 -1.179 0.044 + -1.310 -0.905 -0.006 + 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 + -1.573 1.575 -0.008 +A1=AA=a2[aH]a3aaaaa3aa2A1 + -3.610 0.690 -0.007 + -3.575 -0.686 -0.006 + -2.388 -1.400 -0.002 + -1.171 -0.748 0.001 + 0.016 -1.437 0.005 + 1.189 -0.721 0.002 + 2.414 -1.386 0.001 + 3.585 -0.664 -0.003 + 3.561 0.728 -0.004 + 2.381 1.405 -0.003 + 1.162 0.695 0.001 + 0.005 1.361 0.002 + -1.143 0.721 0.005 + -2.430 1.441 0.006 +A1AAa2[a+]a3[aH+]aaa3a2A1 + -2.738 1.056 -0.052 + -3.069 -0.246 -0.031 + -2.133 -1.213 0.010 + -0.788 -0.875 0.032 + 0.336 -1.589 0.071 + 1.384 -0.775 0.075 + 2.725 -0.707 -0.245 + 3.151 0.578 0.082 + 2.062 1.339 0.043 + 0.952 0.514 0.044 + -0.434 0.473 0.009 + -1.446 1.446 -0.034 +a1aaa2[AH+]AAa3aaaaa3a2a1 + -2.824 1.560 -0.576 + -3.502 0.464 -0.072 + -2.805 -0.616 0.439 + -1.423 -0.601 0.449 + -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 + -0.730 0.518 -0.052 + -1.443 1.593 -0.569 +A1AA[A@H]2A=AA=A[A@@H]2A1 + -2.379 -0.658 0.068 + -2.367 0.751 0.151 + -1.224 1.448 -0.064 + 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 + -0.045 -0.682 0.296 + -1.229 -1.349 -0.135 +A1AAa2aa3aaaaa3[aH+]a2=A1 + -3.495 -0.675 0.046 + -3.567 0.663 0.000 + -2.451 1.427 -0.026 + -1.150 0.722 -0.001 + -0.009 1.362 -0.023 + 1.152 0.692 0.001 + 2.369 1.400 -0.024 + 3.550 0.722 0.000 + 3.571 -0.668 0.047 + 2.397 -1.387 0.072 + 1.175 -0.720 0.056 + -0.004 -1.434 -0.275 + -1.181 -0.749 0.050 + -2.354 -1.359 0.071 +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 + -1.117 0.896 -0.007 + -2.484 1.190 -0.086 + -3.399 0.179 -0.076 + -2.986 -1.147 0.012 + -1.647 -1.462 0.095 + -0.693 -0.447 0.088 + 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 + 1.762 -0.115 -1.169 + 0.833 1.827 -0.001 + -0.491 2.067 -0.004 + -1.240 0.889 -0.009 + -2.618 0.686 -0.013 + -3.131 -0.595 -0.018 + -2.282 -1.687 -0.017 + -0.912 -1.494 -0.012 + -0.397 -0.217 -0.008 +A1=AA[A@@H]2AA=A[A@@H]2A1 + 2.054 0.337 -0.330 + 1.646 -0.939 -0.504 + 0.458 -1.389 -0.096 + -0.352 -0.653 0.822 + -1.750 -0.830 0.320 + -1.939 0.153 -0.663 + -1.126 1.138 -0.559 + -0.205 0.860 0.593 + 1.211 1.327 0.419 +A1=A[A@H]2A=AA=A[A@H]2AA1 + -1.783 0.920 0.815 + -0.611 1.397 0.401 + 0.104 0.737 -0.748 + 1.579 1.027 -0.656 + 2.366 0.255 0.085 + 1.788 -0.880 0.824 + 0.612 -1.376 0.453 + -0.130 -0.771 -0.709 + -1.558 -1.062 -0.586 + -2.363 -0.246 0.125 +A1AAa2aaa3aa4aaaaa4a3a2A1 + 2.933 2.044 0.408 + 3.807 1.201 -0.350 + 3.728 -0.174 0.024 + 2.295 -0.634 0.014 + 2.014 -1.993 0.018 + 0.777 -2.440 0.015 + -0.265 -1.619 0.007 + -1.596 -1.844 0.004 + -2.292 -0.689 -0.009 + -3.659 -0.390 -0.018 + -4.036 0.884 -0.036 + -3.148 1.861 -0.033 + -1.852 1.628 -0.025 + -1.389 0.381 -0.013 + -0.052 -0.232 -0.001 + 1.250 0.266 0.002 + 1.490 1.751 -0.011 +A1AAa2a(A1)aa1[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 -1.639 -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 + -2.809 -1.448 0.189 + -1.447 -1.543 0.181 + -0.771 -0.371 0.004 + -1.396 0.865 -0.162 + -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 + -0.088 0.760 0.747 + -1.592 0.785 0.392 + -1.767 -0.291 -0.599 + -0.699 -1.284 -0.419 + 0.222 -0.773 0.707 + 1.583 -0.786 0.227 +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 + -1.688 -0.673 0.000 + -3.000 -0.338 0.000 + -3.119 0.958 0.001 + -1.885 1.534 0.001 + -0.964 0.524 -0.004 + 0.490 0.442 0.001 + 1.294 1.587 0.001 +A1AA=A2Aa3aaaa3A[A@@H]2A1 + -3.101 0.766 0.638 + -3.271 -0.741 0.408 + -1.921 -1.374 0.236 + -0.882 -0.756 -0.257 + 0.344 -1.446 -0.361 + 1.469 -0.669 -0.100 + 2.715 -1.037 0.033 + 3.474 0.037 0.272 + 2.715 1.104 0.295 + 1.406 0.674 0.061 + 0.188 1.461 -0.002 + -0.900 0.671 -0.743 + -2.240 1.304 -0.483 +A1A[A@@H]2AA=A[A@H](A1)A2 + 1.377 0.236 0.901 + 0.998 1.423 0.211 + -0.277 1.208 -0.593 + -1.483 1.003 0.317 + -1.530 -0.395 0.853 + -0.791 -1.371 0.433 + 0.249 -1.212 -0.646 + 1.587 -0.892 0.044 + -0.129 -0.003 -1.520 +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 + -0.231 2.437 -0.054 + -1.519 2.069 -0.007 + -1.540 0.605 0.037 + -2.558 -0.339 0.184 + -2.248 -1.683 0.192 + -0.945 -2.104 0.011 + 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 + -2.313 1.774 0.053 + -1.163 1.453 -0.470 + -0.515 0.276 -0.272 + -1.148 -0.963 -0.228 + -2.613 -1.124 -0.374 + -3.475 -0.307 0.131 + -0.390 -2.131 -0.030 + 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 + 0.898 0.332 -0.108 +A1AA[A@@]2(A1)AAa1aaaaa21 + -2.977 0.772 0.652 + -2.891 0.727 -0.685 + -1.797 0.105 -1.150 + -0.976 -0.367 0.018 + -1.768 0.081 1.251 + -0.777 -1.857 -0.006 + 0.554 -2.069 -0.022 + 1.277 -0.871 -0.018 + 2.654 -0.636 -0.036 + 3.137 0.661 -0.027 + 2.261 1.731 -0.002 + 0.896 1.504 0.016 + 0.409 0.215 0.007 +A1Aa2aaa3aaa4aaaaa4a3a2A1 + -2.994 -2.286 -0.312 + -3.695 -0.973 0.103 + -2.612 0.083 0.061 + -2.700 1.483 0.027 + -1.620 2.242 -0.006 + -0.397 1.710 -0.010 + 0.751 2.537 -0.046 + 1.995 2.016 -0.052 + 2.210 0.619 -0.022 + 3.508 0.088 -0.030 + 3.686 -1.264 0.002 + 2.596 -2.127 0.041 + 1.320 -1.641 0.044 + 1.105 -0.261 0.018 + -0.245 0.306 0.023 + -1.382 -0.512 0.059 + -1.531 -2.015 0.099 +[AH2+]1A[A@@H]2A[A@@H]2A1 + 1.548 -0.000 -0.033 + 0.704 1.172 0.198 + -0.656 0.771 -0.414 + -1.643 -0.000 0.464 + -0.656 -0.771 -0.414 + 0.704 -1.172 0.198 +A1[AH2+][A@@H]2AA[A@H]1A2 + -0.933 -1.044 -0.546 + -1.358 0.359 -0.494 + -0.360 1.102 0.309 + 0.947 1.036 -0.541 + 1.383 -0.379 -0.468 + 0.347 -1.090 0.345 + -0.023 0.018 1.395 +A1AA[A@]2(AAAa3aaaaa23)A1 + 2.832 -1.095 0.659 + 2.759 -1.041 -0.678 + 1.762 -0.276 -1.148 + 1.005 0.308 0.014 + 1.187 1.802 -0.006 + 0.098 2.597 -0.018 + -1.153 2.117 -0.023 + -1.450 0.673 -0.015 + -2.764 0.207 -0.025 + -3.007 -1.152 -0.018 + -1.957 -2.053 -0.002 + -0.646 -1.597 0.008 + -0.393 -0.246 0.002 + 1.727 -0.245 1.252 +A1AAA2AAAa3aaaaa3[A@H]2A1 + -2.717 -1.714 0.607 + -3.537 -0.626 -0.079 + -2.739 0.078 -1.193 + -1.514 0.581 -0.529 + -1.308 1.831 -0.262 + -0.277 2.489 0.541 + 1.148 2.136 0.363 + 1.553 0.720 0.109 + 2.948 0.579 0.010 + 3.556 -0.631 -0.201 + 2.774 -1.765 -0.325 + 1.411 -1.641 -0.235 + 0.780 -0.407 -0.022 + -0.686 -0.480 0.033 + -1.399 -1.156 1.180 +A1AA2Aa3aaaaa3AA[A@@H]2A1 + 3.594 -0.571 0.497 + 2.797 -0.770 -0.822 + 1.414 -0.606 -0.402 + 0.288 -1.269 -0.787 + -1.001 -0.723 -0.247 + -1.979 -1.529 0.309 + -3.194 -0.947 0.635 + -3.397 0.404 0.403 + -2.401 1.203 -0.124 + -1.165 0.632 -0.434 + -0.124 1.391 -0.896 + 0.995 1.792 0.004 + 1.353 0.397 0.701 + 2.820 0.594 1.162 +A1A[A@H]2[AH2+]AA[A@H]2A1 + -2.106 0.287 0.209 + -0.936 1.277 0.429 + 0.110 0.767 -0.595 + 1.454 1.010 -0.043 + 2.109 -0.288 0.202 + 0.937 -1.273 0.431 + -0.111 -0.768 -0.585 + -1.457 -1.011 -0.050 +A1AA[A@@H]2A[AH2+]AA=A2A1 + 2.423 -0.673 0.326 + 2.424 0.810 -0.049 + 1.101 1.453 0.372 + -0.049 0.799 -0.398 + -1.377 1.389 0.044 + -2.478 0.473 -0.307 + -2.357 -0.770 0.478 + -1.020 -1.393 0.188 + 0.006 -0.690 -0.196 + 1.324 -1.397 -0.457 +a1aaa2a(a1)a1aaaaa1A12AA1 + 3.015 1.612 -0.000 + 3.466 0.304 -0.000 + 2.560 -0.742 -0.000 + 1.206 -0.484 -0.000 + 0.742 0.830 -0.000 + 1.661 1.880 -0.000 + -0.742 0.830 -0.000 + -1.661 1.880 -0.000 + -3.014 1.612 -0.000 + -3.466 0.304 -0.000 + -2.560 -0.742 -0.000 + -1.206 -0.484 -0.000 + -0.000 -1.386 -0.000 + -0.000 -2.707 0.766 + -0.000 -2.708 -0.765 +A1A[A@H]2AA=A[A@@H](A1)A2 + -1.382 0.231 0.899 + -1.005 1.422 0.211 + 0.269 1.209 -0.596 + 1.478 1.014 0.312 + 1.533 -0.381 0.855 + 0.807 -1.373 0.431 + -0.241 -1.215 -0.641 + -1.583 -0.901 0.046 + 0.124 -0.007 -1.516 +A1[AH2+][A@H]2AA[A@@H]1A2 + -0.919 1.058 -0.548 + -1.366 -0.343 -0.488 + -0.381 -1.095 0.311 + 0.924 -1.054 -0.543 + 1.401 0.361 -0.462 + 0.364 1.084 0.339 + -0.022 -0.014 1.393 +a1aaa2[A+]=a3aaa[a+]3a2a1 + -2.790 1.018 0.034 + -3.142 -0.329 0.015 + -2.168 -1.308 0.005 + -0.819 -0.939 0.014 + 0.340 -1.645 0.009 + 1.347 -0.824 0.023 + 3.116 -0.647 0.030 + 3.191 1.062 0.053 + 1.934 1.421 0.054 + 0.929 0.382 -0.309 + -0.472 0.421 0.033 + -1.464 1.392 0.043 +A1A[A@@H]2A=Aa3aaaaa3A2A1 + -3.116 1.164 0.035 + -3.030 -0.353 -0.275 + -1.533 -0.612 -0.459 + -1.069 -1.961 0.000 + 0.239 -2.073 0.293 + 1.084 -0.866 0.132 + 2.453 -0.958 -0.078 + 3.204 0.194 -0.218 + 2.598 1.437 -0.150 + 1.235 1.544 0.057 + 0.468 0.404 0.198 + -0.891 0.426 0.390 + -1.640 1.648 0.075 +A1=A[A@@H]2AAA[A@@H]2A=A1 + 1.629 -1.010 -0.555 + 0.452 -1.431 -0.127 + -0.426 -0.609 0.775 + -1.820 -0.763 0.304 + -2.147 0.234 -0.543 + -0.969 1.184 -0.689 + -0.149 0.896 0.591 + 1.297 1.190 0.384 + 2.134 0.309 -0.144 +A1AAa2aa3aa4AAAa4aa3aa2A1 + 4.473 0.665 -0.000 + 4.424 -0.675 -0.000 + 3.272 -1.365 -0.000 + 2.050 -0.709 -0.000 + 0.923 -1.392 -0.000 + -0.244 -0.738 0.001 + -1.468 -1.422 -0.000 + -2.645 -0.707 -0.000 + -3.980 -1.104 -0.000 + -4.752 -0.002 -0.000 + -3.981 1.100 -0.000 + -2.644 0.702 -0.000 + -1.478 1.410 -0.000 + -0.248 0.729 -0.000 + 0.911 1.386 -0.000 + 2.042 0.707 -0.000 + 3.347 1.408 -0.000 +A1=AA[A@H]2A=AA=A[A@H]2A1 + -1.949 0.887 -0.605 + -2.389 -0.313 -0.141 + -1.499 -1.194 0.521 + -0.052 -0.800 0.691 + 0.760 -1.358 -0.447 + 1.895 -0.772 -0.809 + 2.362 0.425 -0.083 + 1.492 1.143 0.629 + 0.046 0.727 0.698 + -0.663 1.252 -0.457 +A1AA[A@@H]2A=AA=A[A@H]2A1 + 2.478 -0.708 0.284 + 2.479 0.710 -0.289 + 1.224 1.454 0.183 + -0.008 0.700 -0.313 + -1.277 1.418 0.049 + -2.418 0.725 0.124 + -2.415 -0.728 -0.122 + -1.278 -1.414 -0.051 + -0.008 -0.696 0.307 + 1.224 -1.459 -0.173 +a1aaa2A[A@H]3AAA[A+]3a2a1 + 2.795 0.948 -0.041 + 3.019 -0.372 0.306 + 1.963 -1.264 0.359 + 0.677 -0.839 0.059 + -0.544 -1.534 0.049 + -1.473 -0.685 -0.731 + -2.857 -0.706 -0.059 + -3.043 0.710 0.532 + -1.588 1.223 0.668 + -0.920 0.643 -0.515 + 0.451 0.493 -0.287 + 1.516 1.382 -0.337 +A1AA[A@@]2(AAAa3aaaa23)A1 + 2.799 -0.683 -0.657 + 2.716 -0.643 0.680 + 1.590 -0.086 1.149 + 0.732 0.337 -0.015 + 0.625 1.839 -0.000 + -0.599 2.406 0.019 + -1.720 1.670 0.034 + -1.699 0.209 0.019 + -2.697 -0.741 0.026 + -2.072 -1.992 0.010 + -0.733 -1.787 -0.006 + -0.492 -0.463 -0.002 + 1.550 -0.066 -1.251 +a1aaa2a(a1)[aH+]a1aaaaa21 + -3.432 0.173 -0.001 + -3.035 -1.152 0.004 + -1.691 -1.471 -0.002 + -0.741 -0.456 -0.001 + -1.143 0.879 -0.000 + -2.489 1.185 -0.001 + 0.000 1.681 0.000 + 1.143 0.879 0.000 + 2.489 1.185 0.001 + 3.431 0.173 0.000 + 3.035 -1.152 0.000 + 1.691 -1.471 -0.000 + 0.741 -0.456 -0.000 +a1aaa2Aa3[aH]a[a+]a3Aa2a1 + 3.386 -0.691 -0.001 + 3.386 0.691 -0.001 + 2.191 1.392 0.000 + 0.984 0.703 0.000 + -0.300 1.439 0.001 + -1.567 0.701 0.001 + -2.880 1.102 0.001 + -3.644 -0.029 -0.005 + -2.852 -1.086 0.001 + -1.576 -0.689 0.001 + -0.299 -1.438 0.001 + 0.984 -0.703 0.000 + 2.192 -1.393 0.000 +A1AAA23AAA(AA2)A[A@@H]3A1 + 2.674 -0.630 -0.203 + 2.479 0.753 0.423 + 1.320 1.469 -0.274 + 0.044 0.647 -0.118 + -0.281 0.502 1.267 + -1.477 -0.246 1.515 + -2.084 -0.666 0.164 + -2.215 0.608 -0.664 + -1.045 1.307 -0.786 + -1.049 -1.556 -0.546 + 0.236 -0.740 -0.737 + 1.395 -1.452 -0.036 +A1AA2=A(A1)Aa1[aH]aaa1=A2 + 3.449 -0.023 0.308 + 2.570 1.177 -0.105 + 1.147 0.659 -0.068 + 1.149 -0.706 -0.069 + 2.570 -1.225 -0.108 + -0.078 -1.394 -0.036 + -1.222 -0.683 -0.003 + -2.570 -1.062 0.035 + -3.334 0.083 0.056 + -2.502 1.160 0.033 + -1.171 0.688 -0.004 + -0.008 1.321 -0.036 +a1aaa2AA[A@H]3A[A@H]3a2a1 + 2.573 0.826 -0.117 + 2.701 -0.536 0.079 + 1.574 -1.326 0.183 + 0.307 -0.764 0.090 + -0.882 -1.675 0.213 + -2.071 -1.128 -0.444 + -2.371 0.310 -0.391 + -2.164 1.058 0.924 + -1.169 1.248 -0.221 + 0.184 0.595 -0.109 + 1.315 1.389 -0.210 +A1A[A@H]2A=A[A@@H]1A12AA1 + -1.087 -1.241 0.774 + -1.082 -1.238 -0.776 + -0.247 0.036 -1.145 + -1.142 1.191 -0.660 + -1.143 1.190 0.661 + -0.248 0.034 1.145 + 0.793 0.022 -0.000 + 2.089 0.772 0.001 + 2.067 -0.765 -0.000 +a1aaa2aa3a4aaaaa4aaa3a2a1 + 4.245 0.742 -0.001 + 4.417 -0.636 -0.001 + 3.336 -1.470 -0.000 + 2.045 -0.932 0.001 + 0.705 -1.522 0.001 + -0.182 -0.491 -0.000 + -1.652 -0.438 0.001 + -2.430 -1.591 0.001 + -3.806 -1.484 0.001 + -4.415 -0.238 -0.005 + -3.659 0.916 0.001 + -2.268 0.833 0.001 + -1.489 1.948 0.001 + -0.196 1.894 -0.000 + 0.508 0.717 0.001 + 1.866 0.464 -0.000 + 2.983 1.294 -0.001 +A1AAA2=Aa3aaaaa3A[A@H]2A1 + 3.722 -0.504 -0.548 + 3.422 0.984 -0.579 + 2.468 1.389 0.544 + 1.198 0.579 0.403 + 0.039 1.133 0.495 + -1.173 0.595 0.217 + -2.264 1.458 0.035 + -3.507 0.953 -0.280 + -3.699 -0.411 -0.424 + -2.639 -1.280 -0.237 + -1.390 -0.786 0.095 + -0.051 -1.898 0.404 + 1.353 -0.858 0.147 + 2.522 -1.348 -0.271 +A1AAA2=A(A1)AA1=AAAA=A1A2 + -3.628 0.729 0.280 + -3.702 -0.640 -0.405 + -2.420 -1.383 -0.149 + -1.209 -0.701 0.070 + -1.157 0.647 0.037 + -2.394 1.466 -0.245 + 0.018 1.314 0.254 + 1.229 0.669 0.111 + 2.349 1.362 -0.060 + 3.520 0.748 -0.202 + 3.613 -0.594 -0.179 + 2.492 -1.359 -0.004 + 1.274 -0.727 0.146 + 0.021 -1.527 0.345 +a1aa[a+]2a(=Aa3aaaaa23)a1 + -3.346 0.138 -0.040 + -2.922 -1.201 -0.053 + -1.599 -1.482 -0.050 + -0.693 -0.386 0.311 + -1.148 0.854 -0.022 + -0.069 1.696 -0.008 + 1.100 0.902 -0.017 + 2.469 1.204 -0.003 + 3.386 0.195 -0.010 + 2.977 -1.133 -0.026 + 1.638 -1.455 -0.035 + 0.683 -0.444 -0.028 + -2.470 1.111 -0.025 +A1AA2=Aa3aa4AAAAa4a3AA2A1 + -4.516 0.456 -0.357 + -3.897 -0.811 0.092 + -2.530 -0.630 0.059 + -1.580 -1.553 0.051 + -0.296 -1.223 0.031 + 1.224 -2.141 0.012 + 2.356 -0.779 -0.009 + 3.853 -0.806 -0.032 + 4.313 0.513 -0.363 + 3.690 1.545 0.407 + 2.226 1.705 -0.013 + 1.576 0.324 -0.001 + 0.130 0.117 0.020 + -0.912 1.095 0.029 + -2.198 0.693 0.040 + -3.439 1.494 0.030 +A1AA[A@H]2AA=[A+][A@H]2A1 + -1.848 -0.710 0.371 + -1.906 0.623 0.372 + -0.942 1.420 -0.121 + 0.298 0.789 -0.719 + 1.421 1.161 0.157 + 2.004 -0.006 0.604 + 1.468 -1.087 0.162 + 0.334 -0.762 -0.718 + -0.826 -1.432 -0.108 +A1AA2=AA3(AA[A@@H]2A1)AA3 + -3.013 -0.560 0.354 + -1.914 -1.467 -0.160 + -0.687 -0.665 -0.188 + 0.558 -1.084 0.017 + 1.687 -0.083 -0.000 + 1.257 1.351 -0.201 + -0.154 1.730 0.200 + -1.123 0.758 -0.479 + -2.517 0.885 0.162 + 3.018 -0.517 -0.610 + 2.889 -0.347 0.905 +A1AAa2aa3aaa4AAA=a4a3a2A1 + 2.922 -1.939 -0.430 + 3.798 -1.099 0.325 + 3.679 0.295 -0.004 + 2.225 0.643 -0.004 + 1.462 2.241 -0.018 + -0.232 1.704 -0.007 + -1.404 2.327 -0.010 + -2.545 1.682 -0.001 + -2.589 0.303 0.013 + -3.619 -0.567 0.019 + -3.106 -1.814 0.038 + -1.708 -1.697 0.034 + -1.416 -0.426 0.018 + -0.123 0.304 0.007 + 1.186 -0.229 0.007 + 1.472 -1.730 0.017 +A1AAa2[aH]a3AAAAa3[a+]2A1 + -2.967 -1.169 0.402 + -3.410 0.108 -0.323 + -2.455 1.181 0.012 + -1.106 0.837 0.009 + -0.037 1.681 0.048 + 1.091 0.913 0.026 + 2.439 1.191 0.045 + 3.347 0.199 0.019 + 2.992 -1.096 -0.037 + 1.691 -1.458 -0.059 + 0.672 -0.409 -0.026 + -0.685 -0.408 -0.035 + -1.573 -1.576 -0.087 +a1aaa2AAAA3=AA=A[A+]3a2a1 + 2.662 1.557 0.362 + 3.311 0.350 0.148 + 2.588 -0.777 -0.172 + 1.188 -0.720 -0.282 + 0.482 -1.948 -0.656 + -0.664 -2.402 -0.149 + -1.368 -1.689 0.921 + -1.728 -0.321 0.401 + -2.975 0.212 0.283 + -2.836 1.450 -0.266 + -1.571 1.682 -0.473 + -0.922 0.482 -0.354 + 0.542 0.492 -0.037 + 1.288 1.627 0.270 +A1=AA2=A(AA1)A=a1aaaaa1A2 + -3.589 -0.744 0.003 + -2.388 -1.440 0.003 + -1.180 -0.728 0.002 + -1.174 0.686 -0.000 + -2.353 1.388 -0.001 + -3.563 0.727 0.001 + -0.014 1.330 -0.001 + 1.149 0.677 -0.001 + 2.346 1.416 -0.002 + 3.542 0.761 0.004 + 3.562 -0.640 0.006 + 2.402 -1.335 0.002 + 1.202 -0.689 -0.005 + 0.062 -1.414 -0.010 +A1A[A@H]2[AH+]A=A[A@H]2A1 + 2.379 0.007 0.109 + 1.172 -1.380 0.274 + -0.044 -0.818 -0.491 + -1.414 -1.070 -0.067 + -1.902 0.058 0.554 + -1.287 1.108 0.113 + -0.058 0.711 -0.587 + 1.151 1.386 0.095 +A1A[A@H]2A[AH2+][A@@H]1A2 + 1.083 0.979 0.508 + 1.338 -0.565 0.544 + 0.169 -1.169 -0.296 + -1.101 -0.877 0.562 + -1.297 0.568 0.451 + -0.192 1.120 -0.377 + 0.001 -0.058 -1.395 +A1=AA2AAa3aaaaa3[A@@H]2A1 + 2.841 1.073 -0.657 + 2.811 -0.200 -0.433 + 1.684 -0.612 0.256 + 1.145 -1.962 0.464 + -0.158 -1.968 -0.130 + -0.948 -0.867 -0.050 + -2.291 -1.016 -0.395 + -3.143 0.067 -0.380 + -2.672 1.316 -0.020 + -1.345 1.472 0.332 + -0.489 0.387 0.325 + 0.949 0.581 0.731 + 1.619 1.724 -0.041 +a1aaa2a(a1)[aH]a1AAA=Aa21 + 3.417 -0.162 -0.004 + 3.012 1.167 -0.004 + 1.673 1.485 -0.001 + 0.719 0.466 0.002 + 1.128 -0.879 0.002 + 2.489 -1.178 -0.002 + 0.000 -1.672 0.004 + -1.135 -0.884 0.001 + -2.517 -1.183 -0.003 + -3.397 -0.158 -0.006 + -2.957 1.126 -0.005 + -1.688 1.419 0.007 + -0.750 0.454 0.005 +A1A[A@@H]2AAa3aaaaa3A2=A1 + -3.098 0.854 0.381 + -3.106 -0.284 -0.502 + -1.624 -0.616 -0.677 + -1.169 -1.858 0.071 + 0.221 -1.843 0.352 + 1.059 -0.807 0.162 + 2.431 -0.989 0.114 + 3.275 0.100 -0.038 + 2.766 1.392 -0.157 + 1.395 1.594 -0.129 + 0.556 0.508 0.017 + -0.915 0.567 -0.000 + -1.785 1.386 0.411 +a1aa2a(a1)a1aaaa3aaaa2a13 + 3.872 0.778 0.000 + 2.739 1.444 -0.001 + 1.465 0.713 -0.001 + 1.566 -0.618 0.000 + 3.314 -0.915 0.001 + 0.233 -1.213 0.000 + -0.333 -2.395 -0.001 + -1.797 -2.550 -0.001 + -2.650 -1.541 0.000 + -2.109 -0.171 0.001 + -2.809 0.938 0.001 + -2.086 2.229 0.000 + -0.766 2.299 0.000 + 0.017 1.049 0.000 + -0.656 -0.052 0.000 +A1AA=A2Aa3aaaaa3A[A@H]2A1 + 3.633 0.753 -0.397 + 3.735 -0.693 0.064 + 2.402 -1.354 0.180 + 1.229 -0.745 -0.002 + 0.016 -1.487 0.106 + -1.252 -0.727 0.049 + -2.476 -1.378 -0.076 + -3.639 -0.638 -0.140 + -3.589 0.745 -0.084 + -2.380 1.401 0.045 + -1.203 0.673 0.119 + -0.012 1.301 0.271 + 1.143 0.724 -0.336 + 2.397 1.424 0.197 +A1AA[A@@]2(AA1)A[AH2+]AA2 + 2.632 -0.245 -0.033 + 1.978 1.092 -0.392 + 0.747 1.306 0.495 + -0.251 0.179 0.268 + 0.367 -1.174 0.598 + 1.629 -1.313 -0.145 + -1.524 0.406 1.110 + -2.540 -0.336 0.352 + -2.272 -0.116 -1.075 + -0.767 0.197 -1.182 +a1aaa2AAa3aaaaa3[AH+]a2a1 + 3.220 1.262 -0.413 + 3.531 0.001 -0.888 + 2.667 -1.053 -0.642 + 1.497 -0.798 0.081 + 0.601 -1.902 0.440 + -0.722 -1.848 0.462 + -1.520 -0.754 0.126 + -2.704 -0.972 -0.569 + -3.544 0.085 -0.862 + -3.209 1.367 -0.467 + -2.025 1.595 0.208 + -1.169 0.539 0.494 + 0.040 0.475 1.275 + 1.232 0.517 0.498 + 2.103 1.484 0.252 +A1AAa2aa3a4aaaaa4aaa3a2A1 + -4.322 0.597 0.397 + -4.389 -0.703 -0.410 + -3.263 -1.642 0.037 + -1.962 -0.873 0.024 + -0.722 -1.385 0.036 + 0.204 -0.404 0.012 + 1.615 -0.408 0.010 + 2.336 -1.611 0.036 + 3.699 -1.582 0.032 + 4.387 -0.373 0.002 + 3.718 0.814 -0.023 + 2.315 0.822 -0.019 + 1.596 2.041 -0.044 + 0.235 2.032 -0.042 + -0.475 0.818 -0.014 + -1.893 0.470 -0.006 + -3.081 1.394 -0.025 +A1[AH2+]Aa2aa3aaaaa3aa2A1 + 3.594 -0.669 -0.402 + 3.591 0.577 0.391 + 2.497 1.450 -0.065 + 1.191 0.699 -0.030 + 0.013 1.431 -0.052 + -1.212 0.730 -0.016 + -2.442 1.401 -0.038 + -3.600 0.684 -0.010 + -3.578 -0.708 0.035 + -2.399 -1.390 0.053 + -1.184 -0.685 0.025 + -0.014 -1.325 0.042 + 1.140 -0.686 0.019 + 2.403 -1.514 0.050 +[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 + -3.479 -1.125 0.211 + -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 + -0.540 -0.735 -0.295 + 0.585 -1.620 0.180 + 1.901 -1.145 -0.453 +A1[AH2+]Aa2aa3aaaa3aa2A1 + -3.326 0.903 -0.395 + -3.391 -0.339 0.401 + -2.350 -1.274 -0.056 + -1.003 -0.600 -0.025 + 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 + -2.080 1.424 -0.025 + -3.288 0.760 -0.011 + -3.337 -0.627 -0.014 + -2.174 -1.367 -0.033 + -0.942 -0.713 -0.049 + 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 + -0.473 -1.334 0.001 + -1.848 -1.533 0.001 + -2.687 -0.456 0.001 + -2.259 0.772 -0.000 + -0.928 1.060 -0.000 + -0.450 2.361 -0.001 + 0.001 -0.007 -0.000 +A1AAa2[aH]a3[a+]aaa3a2A1 + -2.748 -1.053 -0.000 + -3.077 0.251 0.001 + -2.134 1.212 0.001 + -0.799 0.874 -0.000 + 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 + -0.443 -0.458 -0.001 + -1.455 -1.439 -0.000 +A1=AA2=a3aaaaa3=AAA2=AA1 + -2.814 -1.564 0.004 + -1.451 -1.587 -0.001 + -0.732 -0.389 -0.001 + 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 + -0.710 2.006 -0.000 + -1.406 0.848 -0.000 + -2.790 0.864 -0.000 + -3.498 -0.339 -0.001 +A1AAA2AAa3aaaaa3[A@H]2A1 + -2.685 -1.606 0.183 + -3.448 -0.318 0.504 + -2.920 0.810 -0.394 + -1.458 0.827 -0.291 + -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 + -0.190 0.696 -0.366 + -1.526 1.185 -0.019 + -2.338 0.024 -0.097 + -1.672 -1.062 0.130 + -0.255 -0.663 0.417 + 0.846 -1.521 -0.181 +A1A=Aa2a(A1)aaa1A=AAAa21 + 3.438 0.384 0.000 + 2.767 1.624 -0.001 + 1.408 1.655 -0.002 + 0.688 0.381 -0.001 + 1.420 -0.819 0.001 + 2.769 -0.779 0.001 + 0.750 -2.042 0.001 + -0.613 -2.086 0.000 + -1.364 -0.901 -0.001 + -2.828 -0.937 -0.001 + -3.500 0.244 -0.001 + -2.781 1.457 -0.001 + -1.439 1.480 0.004 + -0.715 0.343 -0.001 +A1AA=a2[aH]a3aaaaa3aa2A1 + -3.567 0.663 -0.001 + -3.495 -0.675 -0.001 + -2.354 -1.360 0.000 + -1.181 -0.750 0.000 + -0.004 -1.436 0.000 + 1.175 -0.720 0.006 + 2.397 -1.387 -0.002 + 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 + -1.150 0.722 0.000 + -2.451 1.428 0.000 +A1AA=a2[aH]a3=AAAa3aa2A1 + 3.284 0.608 -0.520 + 3.356 -0.757 0.167 + 2.019 -1.442 0.085 + 0.882 -0.743 0.061 + -0.351 -1.400 -0.007 + -1.509 -0.657 -0.022 + -2.766 -1.061 -0.078 + -3.602 -0.016 -0.069 + -2.758 1.190 0.002 + -1.444 0.705 0.027 + -0.221 1.380 0.090 + 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 + -2.462 0.714 0.369 + -1.250 1.459 -0.200 + 0.020 0.714 0.205 + 1.269 1.420 -0.324 + 2.497 0.724 0.270 + 2.375 -0.766 0.154 + 1.276 -1.397 -0.125 + -0.021 -0.697 -0.387 + -1.207 -1.453 0.206 +A1AAA2(AA1)AAAa1aaaaa1A2 + 3.970 0.721 0.387 + 2.786 1.279 1.180 + 1.576 1.424 0.254 + 1.207 0.058 -0.324 + 2.392 -0.502 -1.114 + 3.600 -0.648 -0.187 + 0.854 -0.904 0.814 + 0.111 -2.096 0.277 + -1.197 -2.017 -0.042 + -1.877 -0.805 0.005 + -3.096 -0.690 0.654 + -3.768 0.517 0.642 + -3.236 1.615 -0.016 + -2.017 1.525 -0.652 + -1.316 0.317 -0.631 + 0.017 0.202 -1.241 +a1aaa2a(a1)aa1a[aH]aaa21 + 3.405 -0.225 0.000 + 3.038 1.119 -0.001 + 1.723 1.480 0.000 + 0.731 0.496 0.000 + 1.096 -0.878 0.000 + 2.466 -1.209 0.000 + -0.005 -1.634 0.000 + -1.123 -0.898 0.000 + -2.482 -1.188 0.000 + -3.378 -0.194 0.000 + -3.022 1.112 0.000 + -1.723 1.499 0.000 + -0.723 0.517 0.000 +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 + -1.421 0.858 -0.014 + -2.802 0.841 -0.002 + -3.479 -0.383 0.021 + -2.760 -1.593 0.037 + -1.402 -1.585 0.030 + -0.708 -0.361 0.008 + 0.706 -0.338 0.005 + 1.446 -1.646 0.043 +A1=A[AH+]a2aaaaa2[AH+]A1 + 2.581 -0.065 0.568 + 2.080 -1.204 0.177 + 0.917 -1.436 -0.614 + -0.263 -0.703 -0.223 + -1.423 -1.391 0.092 + -2.592 -0.685 0.318 + -2.597 0.695 0.232 + -1.434 1.384 -0.064 + -0.255 0.682 -0.279 + 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 + -1.330 1.019 0.107 + 0.170 1.229 0.355 + 0.931 0.837 -0.897 + 1.241 -0.450 -0.870 + 0.695 -1.066 0.413 + -0.765 -1.401 0.105 + 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 + -0.301 -1.191 -0.347 + -1.186 -0.726 0.791 + -1.310 0.593 0.744 + -0.486 1.147 -0.415 + 0.927 1.268 0.136 + -0.442 -0.056 -1.403 +A1AA[A@@H]2AAAA[A@@H]2A1 + 2.180 0.391 -0.577 + 1.924 -1.117 -0.528 + 0.419 -1.371 -0.451 + -0.150 -0.729 0.816 + -1.675 -0.926 0.820 + -2.228 -0.421 -0.512 + -1.667 0.933 -0.837 + -0.582 1.441 -0.246 + 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 + 1.391 1.522 -0.001 + 0.518 0.422 -0.001 + 1.080 -0.880 -0.001 + 2.487 -0.982 -0.001 + 0.223 -1.990 -0.001 + -1.078 -1.843 0.000 + -1.685 -0.656 0.000 + -3.000 -0.279 0.000 + -3.057 1.120 0.001 + -1.847 1.605 0.000 + -0.934 0.533 0.000 +A1A[A@H]2A=Aa3aaaaa3A2A1 + 3.115 -1.164 -0.033 + 3.030 0.353 0.276 + 1.532 0.612 0.459 + 1.069 1.961 -0.001 + -0.239 2.073 -0.294 + -1.084 0.866 -0.133 + -2.453 0.958 0.080 + -3.203 -0.194 0.220 + -2.598 -1.437 0.150 + -1.235 -1.544 -0.060 + -0.468 -0.404 -0.200 + 0.891 -0.426 -0.390 + 1.640 -1.648 -0.075 +A1=A[A@@H]2AAA[A@H]2A=A1 + 2.061 -0.785 -0.190 + 0.894 -1.457 -0.123 + -0.266 -0.657 0.352 + -1.617 -1.103 0.089 + -2.403 0.004 -0.053 + -1.563 1.233 0.007 + -0.210 0.707 -0.403 + 0.997 1.423 0.111 + 2.110 0.635 0.213 +A1A=AA2(A=A1)AAa1aaaaa21 + -3.076 -0.940 0.004 + -2.630 -0.429 1.160 + -1.521 0.321 1.230 + -0.714 0.618 -0.001 + -1.514 0.319 -1.236 + -2.640 -0.434 -1.162 + -0.272 2.062 0.001 + 1.073 2.061 0.000 + 1.599 0.768 0.000 + 2.919 0.322 -0.001 + 3.194 -1.030 0.000 + 2.164 -1.952 0.001 + 0.850 -1.518 0.001 + 0.572 -0.169 0.000 +A1=AA2=Aa3aaaaa3[A+]2AA1 + -3.313 0.209 -0.025 + -2.423 1.177 0.111 + -1.109 0.851 0.093 + -0.063 1.633 0.015 + 1.070 0.880 -0.001 + 2.427 1.202 -0.078 + 3.371 0.199 -0.077 + 2.983 -1.130 0.001 + 1.648 -1.466 0.078 + 0.680 -0.472 0.079 + -0.694 -0.417 -0.207 + -1.641 -1.577 0.264 + -2.932 -1.087 -0.253 +A1=A[A@@H]2AA[A@H](A1)A2 + -1.651 -0.194 0.406 + -0.940 -1.262 0.126 + 0.446 -1.103 -0.466 + 1.391 -0.712 0.701 + 1.222 0.822 0.799 + 0.283 1.172 -0.372 + -1.168 1.200 0.111 + 0.419 0.076 -1.304 +A1AA[A@]2(AAAa3aaaa23)A1 + -2.801 -0.686 -0.652 + -2.714 -0.640 0.684 + -1.586 -0.082 1.148 + -0.732 0.337 -0.021 + -0.625 1.838 -0.005 + 0.598 2.406 0.016 + 1.720 1.670 0.032 + 1.699 0.209 0.021 + 2.697 -0.741 0.032 + 2.073 -1.992 0.010 + 0.733 -1.787 -0.013 + 0.492 -0.463 -0.006 + -1.553 -0.071 -1.252 +A1AA2Aa3aaaaa3AA[A@H]2A1 + 3.628 0.007 -0.102 + 2.774 -1.033 0.598 + 1.383 -0.765 0.250 + 0.244 -1.380 0.682 + -1.048 -0.752 0.249 + -2.079 -1.471 -0.331 + -3.252 -0.792 -0.640 + -3.358 0.566 -0.358 + -2.311 1.269 0.204 + -1.118 0.601 0.492 + -0.023 1.265 0.964 + 1.064 1.697 0.028 + 1.324 0.325 -0.762 + 2.776 0.466 -1.275 +a1aaa2[aH]a3[a+]aaa3a2a1 + 2.758 1.086 0.000 + 3.119 -0.251 0.000 + 2.151 -1.234 -0.000 + 0.808 -0.881 -0.000 + -0.367 -1.622 -0.001 + -1.426 -0.747 -0.001 + -2.753 -0.707 0.004 + -3.165 0.556 -0.002 + -2.045 1.371 -0.001 + -0.947 0.516 -0.000 + 0.443 0.467 0.000 + 1.426 1.447 0.001 +a1aaa2A[A@H]3A[A@H]3a2a1 + 2.348 -0.868 -0.042 + 2.500 0.499 -0.174 + 1.392 1.322 -0.132 + 0.126 0.783 0.042 + -1.215 1.473 0.118 + -2.273 0.379 0.312 + -2.458 -0.665 -0.792 + -1.483 -0.935 0.355 + -0.026 -0.581 0.175 + 1.089 -1.406 0.137 +A1AA=A2Aa3aaaa3A[A@H]2A1 + -3.105 0.764 -0.632 + -3.268 -0.745 -0.413 + -1.910 -1.375 -0.250 + -0.879 -0.759 0.259 + 0.348 -1.447 0.369 + 1.472 -0.669 0.103 + 2.719 -1.035 -0.028 + 3.475 0.040 -0.273 + 2.713 1.105 -0.301 + 1.406 0.674 -0.063 + 0.180 1.470 -0.000 + -0.900 0.671 0.743 + -2.245 1.300 0.490 +A1AAa2aa3aaa4aaaa4a3a2A1 + 2.879 -2.042 -0.438 + 3.859 -1.207 0.391 + 3.700 0.270 0.003 + 2.239 0.602 0.002 + 1.491 2.209 -0.030 + -0.213 1.709 -0.017 + -1.374 2.362 -0.022 + -2.528 1.738 -0.010 + -2.597 0.371 0.006 + -3.626 -0.530 0.020 + -3.092 -1.730 0.026 + -1.806 -1.646 0.022 + -1.446 -0.386 0.014 + -0.141 0.309 0.007 + 1.202 -0.264 0.010 + 1.446 -1.771 0.022 +A1AAa2a(A1)aa1aa[a+]aa21 + 3.518 0.067 -0.386 + 2.965 1.243 0.423 + 1.549 1.576 -0.047 + 0.704 0.305 -0.014 + 1.295 -0.911 0.015 + 2.763 -1.207 0.021 + -0.041 -2.080 0.044 + -1.388 -0.941 0.017 + -2.697 -1.091 0.021 + -3.427 0.017 -0.004 + -2.903 1.227 -0.033 + -1.594 1.471 -0.040 + -0.749 0.324 -0.014 +A1AA[A@H]2AA[A@@H](A1)A2 + -1.958 0.326 0.010 + -0.897 1.123 0.739 + 0.158 1.668 -0.201 + 1.208 0.667 -0.605 + 1.731 0.000 0.693 + 0.680 -0.933 1.014 + 0.039 -1.246 -0.205 + -1.483 -1.179 -0.151 + 0.519 -0.428 -1.290 +A1AA2A[AH+]a3aaaaa3A2=A1 + 3.139 1.099 0.000 + 3.023 -0.410 -0.000 + 1.694 -0.670 -0.000 + 1.055 -1.857 -0.000 + -0.313 -2.042 -0.000 + -1.098 -0.847 0.000 + -2.480 -0.960 -0.000 + -3.261 0.180 -0.000 + -2.676 1.436 0.000 + -1.302 1.566 0.000 + -0.507 0.425 0.001 + 0.974 0.515 0.000 + 1.746 1.566 -0.001 +A1[AH2+]Aa2[aH]a[a+]a2A1 + 2.101 0.676 0.377 + 2.112 -0.606 -0.357 + 1.001 -1.474 0.096 + -0.279 -0.681 0.042 + -1.564 -1.122 0.062 + -2.359 -0.029 -0.018 + -1.604 1.038 -0.076 + -0.324 0.668 -0.043 + 0.913 1.531 -0.087 +a1aaa2Aa3aaaaa3[AH+]a2a1 + 3.482 -0.925 -0.332 + 3.642 0.438 -0.526 + 2.590 1.303 -0.290 + 1.371 0.801 0.130 + 0.000 1.874 0.431 + -1.371 0.801 0.130 + -2.588 1.303 -0.296 + -3.642 0.438 -0.525 + -3.483 -0.925 -0.330 + -2.276 -1.438 0.094 + -1.199 -0.580 0.331 + 0.000 -1.076 0.754 + 1.198 -0.580 0.331 + 2.275 -1.438 0.092 +a1aaa2AAA[A@@H]3AAA3a2a1 + -2.715 1.289 -0.181 + -3.188 0.003 0.010 + -2.303 -1.040 0.176 + -0.923 -0.813 0.154 + -0.117 -1.954 0.308 + 1.127 -2.153 -0.377 + 2.265 -1.269 0.085 + 2.136 0.123 -0.487 + 2.988 1.204 0.160 + 1.638 1.821 0.421 + 0.906 0.789 -0.048 + -0.457 0.471 -0.027 + -1.356 1.524 -0.199 +a1aaa2AAA3=AA=A[A+]3a2a1 + 2.653 1.421 0.024 + 3.249 0.169 0.007 + 2.475 -0.971 0.001 + 1.086 -0.860 0.011 + 0.221 -2.054 0.009 + -1.118 -1.888 0.013 + -1.679 -0.625 0.030 + -2.930 -0.222 0.042 + -2.976 1.062 0.056 + -1.768 1.554 0.054 + -0.972 0.465 -0.306 + 0.483 0.408 0.028 + 1.278 1.544 0.034 +A1=AAA2=A(A1)a1aaaaa1AA2 + 2.780 -1.460 -0.178 + 3.500 -0.309 -0.209 + 2.865 1.011 0.130 + 1.365 0.895 0.079 + 0.763 -0.328 0.095 + 1.478 -1.466 0.155 + -0.707 -0.380 0.043 + -1.386 -1.600 0.053 + -2.762 -1.613 -0.003 + -3.472 -0.423 -0.058 + -2.814 0.789 -0.069 + -1.426 0.824 -0.019 + -0.764 2.001 -0.030 + 0.576 2.057 0.015 +A1AA[A@H]2Aa3aaaa3A=A2A1 + -3.183 -0.886 -0.478 + -3.373 0.619 -0.551 + -2.121 1.398 -0.319 + -0.979 0.864 0.115 + 0.440 1.879 0.406 + 1.679 0.673 0.061 + 2.925 0.832 -0.272 + 3.487 -0.323 -0.397 + 2.623 -1.275 -0.156 + 1.435 -0.679 0.129 + 0.198 -1.248 0.421 + -0.905 -0.577 0.396 + -2.225 -1.281 0.647 +A1AA[A@@H]2AA=AA[A@H]2A1 + -2.490 -0.659 -0.356 + -2.484 0.667 0.397 + -1.247 1.488 0.033 + 0.030 0.693 0.222 + 1.251 1.459 -0.294 + 2.488 0.634 -0.063 + 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 + -0.005 0.710 0.000 + -1.168 1.383 -0.001 + -2.310 0.703 -0.001 + -2.335 -0.619 0.000 + -1.257 -1.327 0.001 + -0.044 -0.705 0.001 + 1.148 -1.428 -0.004 +A1A[A@@H]2AA[A@H]2A1 + -1.864 -0.029 0.005 + -1.080 1.086 -0.138 + 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 + -0.056 -0.673 0.155 + 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 + -1.133 1.405 -0.017 +a1[a+]aa2aa[aH+]a2a1 + -2.082 -0.696 -0.014 + -2.152 0.665 0.055 + -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 + -2.548 0.761 0.039 + -1.379 2.109 -0.052 + -0.173 1.507 -0.087 + 1.158 2.252 -0.163 + -0.165 0.050 -0.049 +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 -0.122 + 2.378 -0.618 0.085 + 2.327 0.710 0.249 + 1.065 1.452 0.276 + 0.036 0.721 -0.593 + -1.322 1.338 -0.424 +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 + -1.836 1.078 0.218 + -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 + -2.170 1.454 0.010 +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 + -3.136 -0.579 0.097 + -3.338 0.901 -0.298 + -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 + -0.697 -1.172 0.202 + 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 + -1.207 -1.462 0.109 + 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 + -0.904 -1.352 0.000 +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 + -2.157 -1.373 0.000 + -0.937 -0.699 -0.001 + 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 + -0.945 -1.581 -0.294 + 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 + -1.847 -0.572 -0.404 + -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 + -0.143 -1.493 -0.199 + -1.627 -1.532 -0.231 +a1aaa2aaa3AAA=a3a2a1 + -2.631 1.464 0.000 + -3.244 0.217 -0.001 + -2.505 -0.931 0.000 + -1.107 -0.856 0.000 + -0.344 -1.966 0.000 + 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 + -0.487 0.416 0.001 + -1.268 1.573 0.000 +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 + -2.033 -0.753 -0.002 + -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 + -1.071 0.917 0.550 + -1.330 -0.534 0.450 + -0.237 -1.107 -0.388 + 0.021 0.068 -1.395 +A1AAa2aa3aaaaa3a2A1 + -2.984 -1.197 0.414 + -3.454 -0.066 -0.324 + -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 + -0.715 -0.305 -0.015 + -1.569 -1.570 -0.040 +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 + -1.585 -1.090 0.002 + -2.357 -0.041 -0.004 + -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 + -0.031 0.704 0.001 + -0.036 -0.708 0.001 + 1.263 -1.401 0.002 + -1.184 -1.374 0.001 + -2.321 -0.712 -0.001 + -2.326 0.688 -0.001 + -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 + -2.320 0.070 -0.543 + -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 + -1.840 -1.676 -0.000 +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 + -1.371 -0.181 0.001 + -0.842 1.096 -0.002 + 0.529 1.277 0.001 +A1=AA=AA=A1 + -1.333 0.310 -0.000 + -0.357 1.395 -0.000 + 0.932 1.179 0.001 + 1.437 -0.299 -0.000 + 0.288 -1.482 -0.000 + -0.968 -1.105 -0.000 +A1AAAAAAAA1 + 1.203 -1.217 -0.476 + 0.262 -1.687 0.594 + -1.139 -1.760 -0.032 + -1.686 -0.432 -0.617 + -1.627 0.579 0.593 + -0.944 1.840 0.017 + 0.458 1.662 -0.593 + 1.389 1.132 0.543 + 2.086 -0.116 -0.033 +A1AA=AA=AA1 + -1.684 0.883 0.395 + -0.255 1.636 -0.265 + 0.987 1.143 -0.490 + 1.593 0.048 -0.045 + 1.063 -1.091 0.526 + -0.120 -1.614 0.296 + -1.585 -1.006 -0.415 +A1A=AAAA=A1 + -0.507 -1.462 0.043 + -1.498 -0.561 -0.049 + -1.306 0.781 -0.195 + -0.197 1.500 0.409 + 1.113 1.167 -0.266 + 1.547 -0.187 -0.020 + 0.851 -1.241 0.076 +A1=AA=A=AA1 + 0.049 -1.350 0.070 + -1.180 -0.743 0.052 + -1.303 0.636 -0.066 + -0.097 1.246 -0.052 + 1.179 0.843 0.161 + 1.352 -0.632 -0.165 +A1AA[At]AA1 + -1.303 -0.001 0.650 + -0.772 -1.242 -0.026 + 0.519 -1.358 -0.347 + 1.809 0.000 0.099 + 0.514 1.353 -0.344 + -0.769 1.246 -0.033 +A1AAA[A+]A1 + -0.750 -1.256 -0.334 + -1.426 0.000 0.208 + -0.750 1.256 -0.334 + 0.631 1.422 0.307 + 1.664 0.000 -0.155 + 0.631 -1.423 0.306 +A1AAA=AA=A1 + 0.264 -1.541 -0.000 + 1.368 -0.763 -0.002 + 1.424 0.640 0.003 + 0.389 1.507 -0.002 + -0.898 1.243 -0.000 + -1.522 0.064 0.000 + -1.023 -1.152 0.001 +[A-]1AAA=A1 + -0.991 -0.612 -0.002 + 0.139 -1.358 0.002 + 1.410 -0.103 -0.002 + 0.341 1.328 0.002 + -0.900 0.746 -0.002 +A1AA=AAAA1 + 0.795 -1.128 0.610 + -0.377 -1.486 -0.304 + -1.502 -0.504 -0.199 + -1.427 0.784 0.058 + -0.133 1.435 0.450 + 0.935 1.041 -0.475 + 1.711 -0.143 -0.140 +A1AAAAAAA1 + -1.350 0.001 0.798 + -1.371 1.250 -0.085 + 0.013 1.463 -0.700 + 1.086 1.248 0.370 + 1.901 -0.001 0.031 + 1.084 -1.250 0.370 + 0.011 -1.463 -0.700 + -1.373 -1.248 -0.085 +[a-]1aaaa1 + -1.113 -0.229 -0.001 + -0.569 0.995 0.002 + 0.735 0.814 -0.002 + 1.015 -0.439 0.002 + -0.066 -1.141 -0.001 +A1AAA[A+]1 + 0.305 -1.374 0.274 + -1.009 -0.764 -0.288 + -1.077 0.730 0.029 + 0.305 1.408 0.096 + 1.475 0.002 -0.112 +[Aa]1AAAA1 + 1.767 0.001 0.008 + 0.137 1.335 -0.168 + -1.011 0.703 0.349 + -1.050 -0.700 -0.259 + 0.155 -1.338 0.072 +A1A=AAA=A1 + 1.336 -0.230 0.121 + 0.900 1.052 -0.060 + -0.418 1.330 -0.066 + -1.444 0.252 0.129 + -0.838 -1.108 -0.064 + 0.463 -1.294 -0.062 +a1aaa[a+]1 + -0.489 0.963 -0.002 + -1.091 -0.089 0.001 + -0.220 -1.113 0.001 + 1.016 -0.545 -0.002 + 0.784 0.784 0.002 +A1AA=AA=A1 + 0.278 -1.309 0.000 + -1.004 -0.899 0.002 + -1.301 0.431 -0.003 + -0.294 1.335 0.002 + 1.039 0.873 -0.000 + 1.280 -0.431 -0.001 +A1=AA=AAA1 + -1.351 -0.236 -0.002 + -0.915 1.019 0.003 + 0.536 1.245 -0.002 + 1.337 0.201 -0.000 + 0.858 -0.993 0.001 + -0.463 -1.234 0.000 +A1AAA=AAA1 + 0.074 1.446 -0.516 + 0.925 0.916 0.601 + 1.387 -0.337 0.584 + 0.929 -1.251 -0.368 + -0.386 -1.428 -0.540 + -1.518 -0.517 0.461 + -1.413 1.172 -0.222 +[aH]1aaaa1 + -1.144 0.000 -0.002 + -0.328 -1.082 0.003 + 0.901 -0.643 -0.002 + 0.901 0.643 0.001 + -0.328 1.082 0.001 +A1AAAA=AA1 + 1.536 -0.516 0.070 + 0.539 -1.634 -0.136 + -0.826 -1.408 0.492 + -1.697 -0.080 -0.367 + -0.948 1.318 0.430 + 0.290 1.574 0.200 + 1.109 0.744 -0.692 +A1A[A-]AA1 + 0.570 1.100 0.002 + -0.917 0.805 -0.002 + -1.022 -0.539 0.001 + 0.179 -1.128 0.001 + 1.188 -0.238 -0.002 +[A-]1AAAA1 + -1.179 -0.279 -0.052 + -0.722 0.985 -0.054 + 0.779 0.995 0.133 + 1.209 -0.459 -0.168 + -0.087 -1.241 0.140 +A1AA2AA1A2 + -1.213 0.790 0.037 + -1.230 -0.768 0.057 + 0.313 -1.035 0.009 + 0.993 0.015 0.975 + 0.335 1.022 -0.017 + 0.802 -0.025 -1.060 +a1aaa[a]a1 + -0.679 1.193 0.001 + -1.389 0.001 -0.002 + -0.681 -1.192 0.001 + 0.700 -1.155 0.001 + 1.346 -0.001 -0.002 + 0.701 1.155 0.001 +[At]1AAAA1 + 1.635 -0.001 -0.014 + 0.191 -1.568 -0.036 + -1.028 -0.712 0.201 + -0.986 0.726 -0.320 + 0.187 1.555 0.171 +a1aaa[aH]1 + -0.108 1.131 0.003 + -1.094 0.277 -0.002 + -0.599 -0.970 0.001 + 0.745 -0.884 0.001 + 1.057 0.448 -0.002 +A1AAA=AA1 + 0.368 1.292 0.000 + 1.330 0.353 0.001 + 1.004 -0.957 0.000 + -0.418 -1.329 -0.002 + -1.349 -0.330 0.003 + -0.936 0.972 -0.002 +A1AAAAAA1 + -1.502 0.713 0.149 + -0.279 1.437 -0.451 + 0.904 1.202 0.450 + 1.756 -0.000 0.000 + 0.903 -1.202 -0.450 + -0.280 -1.437 0.450 + -1.502 -0.712 -0.148 +A1=AA=AA1 + 1.105 0.356 0.001 + 0.743 -0.916 0.001 + -0.743 -0.916 -0.002 + -1.105 0.356 0.002 + 0.000 1.119 -0.002 +A1AA=AAA1 + -0.501 -1.306 0.067 + 0.972 -1.099 -0.133 + 1.352 0.339 0.069 + 0.450 1.315 0.065 + -0.906 1.031 -0.124 + -1.369 -0.279 0.056 +A1AAAA=A1 + -0.796 -1.155 -0.085 + 0.528 -1.381 -0.153 + 1.659 -0.075 0.201 + 0.671 1.332 -0.380 + -0.729 1.203 0.152 + -1.334 0.077 0.264 +A1=AAA=A1 + -0.218 -1.305 0.001 + 0.921 -0.631 -0.000 + 0.930 0.633 -0.002 + -0.244 1.311 0.003 + -1.387 -0.009 -0.001 +A1AA21AA2 + -1.325 -0.708 -0.290 + -1.325 0.708 0.290 + 0.000 0.000 0.000 + 1.325 0.290 -0.708 + 1.325 -0.290 0.708 +A1AA=AA1 + -1.305 0.000 -0.163 + -0.372 1.197 0.136 + 1.025 0.652 -0.055 + 1.024 -0.653 -0.055 + -0.372 -1.197 0.136 +A1A=AAA1 + -0.028 1.145 0.002 + 1.132 0.340 -0.001 + 0.653 -0.934 -0.001 + -0.688 -0.851 0.002 + -1.068 0.298 -0.002 +A1AAA=A1 + 0.590 -1.000 -0.001 + 1.227 0.192 0.001 + 0.124 1.233 -0.001 + -1.148 0.410 0.000 + -0.792 -0.834 0.000 +A1AAAAA1 + 0.703 1.247 -0.255 + 1.446 -0.001 0.233 + 0.702 -1.248 -0.255 + -0.743 -1.199 0.247 + -1.367 0.000 -0.216 + -0.742 1.199 0.247 +a1aaaaa1 + 1.200 -0.692 0.003 + -0.000 -1.381 -0.002 + -1.200 -0.691 -0.000 + -1.207 0.688 0.001 + 0.000 1.389 -0.000 + 1.207 0.687 -0.002 +A1AA=A1 + 0.294 0.987 0.001 + 1.011 -0.311 -0.001 + -0.312 -0.951 0.002 + -0.992 0.275 -0.002 +A1AAAA1 + -0.783 -1.009 -0.200 + 0.734 -1.068 0.074 + 1.238 0.386 0.074 + 0.009 1.278 -0.200 + -1.198 0.413 0.251 +a1aaaa1 + -0.188 -1.354 -0.002 + 1.002 -0.639 0.003 + 0.908 0.730 -0.002 + -0.322 1.311 0.000 + -1.401 -0.046 0.000 +A1AAA1 + 0.334 1.006 -0.173 + -1.007 0.333 0.173 + -0.333 -1.005 -0.173 + 1.006 -0.334 0.173 +A1AA1 + -0.029 0.883 0.000 + 0.779 -0.417 0.000 + -0.751 -0.466 0.000 |