diff --git "a/dudad/data/DUDAD_cxcr4.csv" "b/dudad/data/DUDAD_cxcr4.csv"
new file mode 100644--- /dev/null
+++ "b/dudad/data/DUDAD_cxcr4.csv"
@@ -0,0 +1,5065 @@
+SMILES,cxcr4
+[NH3+]Cc1ccc(CN(Cc2nc3ccccc3[nH]2)[C@@H]2CCCc3cccnc32)cc1,1.0
+[NH3+]Cc1ccccc1CN(Cc1nc2ccccc2[nH]1)[C@@H]1CCCc2cccnc21,1.0
+CN(Cc1nc2ccccc2n1[C@H]1CC[N@H+](C)CC1)[C@@H]1CCCc2cccnc21,1.0
+CC(C)(C)[C@H]1CC[C@H](N/C(=[NH+]/C2CCCCC2)SCc2csc3[n+]2CCN3)CC1,1.0
+c1cc(C[N@H+]2CCCNCCNCC[NH2+]CCC2)ccc1CN1CCCNCCNCC[NH2+]CCC1,1.0
+CC1(C)C[n+]2c(CS/C(NC3CCCCCC3)=[NH+]\C3CCCCCC3)csc2N1,1.0
+c1sc2[n+](c1CS/C(N[C@]13C[C@H]4C[C@H](C[C@H](C4)C1)C3)=[NH+]\C1CCCCC1)CCN2,1.0
+[NH3+]CC#CCN(Cc1nc2ccccc2[nH]1)[C@@H]1CCCc2cccnc21,1.0
+N#CCCCCN(Cc1nc2ccccc2[nH]1)[C@@H]1CCCc2cccnc21,1.0
+c1ccc(C[NH2+]Cc2ccc(CN3CCC[NH2+]CCNCCC[NH2+]CC3)cc2)nc1,1.0
+CN(Cc1nc2ccccc2n1CCC[NH3+])[C@@H]1CCCc2cccnc21,1.0
+c1sc2[n+](c1CS/C(NC1CCCCCC1)=[NH+]\C1CCCCCC1)CCN2,1.0
+c1sc2[n+](c1CS/C(N[C@H]1[C@@H]3C[C@H]4C[C@@H](C3)C[C@@H]1C4)=[NH+]\C1CCCCC1)CCN2,1.0
+CC1(C)C[n+]2c(CS/C(NC3CCCCC3)=[NH+]\C3CCCCC3)csc2N1,1.0
+CN(/C(=[NH+]/C1CCCCC1)SCc1csc2[n+]1CCN2)C1CCCCC1,1.0
+c1sc2[n+](c1CS/C(NC1CCCCCCC1)=[NH+]\C1CCCCCCC1)CCN2,1.0
+C[NH+](C)CCCCN(Cc1nc2ccccc2[nH]1)[C@@H]1CCCc2cccnc21,1.0
+c1sc2[n+](c1CS/C(NC1CCCCCCC1)=[NH+]\C1CCCCC1)CCN2,1.0
+[NH3+]C/C=C/CN(Cc1nc2ccccc2[nH]1)[C@@H]1CCCc2cccnc21,1.0
+[NH3+]CCCCN(Cc1nc2ccccc2[nH]1)[C@@H]1CCCc2cccnc21,1.0
+[NH3+]C/C=C\CN(Cc1nc2ccccc2[nH]1)[C@@H]1CCCc2cccnc21,1.0
+[NH3+]CCCCCCN(Cc1nc2ccccc2[nH]1)[C@@H]1CCCc2cccnc21,1.0
+c1sc2[n+](c1CS/C(NC1CCCCC1)=[NH+]\C1CCCCC1)CCCN2,1.0
+C[NH2+]CCCCN(Cc1nc2ccccc2[nH]1)[C@@H]1CCCc2cccnc21,1.0
+[NH3+]CCCN(Cc1nc2ccccc2[nH]1)[C@@H]1CCCc2cccnc21,1.0
+c1sc2[n+](c1CS/C(NC1CCCC1)=[NH+]\C1CCCCC1)CCN2,1.0
+c1sc2[n+](c1CS/C(NC1CCCCC1)=[NH+]\C1CCCCC1)CCN2,1.0
+[NH3+]CCCCCN(Cc1nc2ccccc2[nH]1)[C@@H]1CCCc2cccnc21,1.0
+c1sc2[n+](c1CS/C(NC1CCCC1)=[NH+]\C1CCCC1)CCN2,1.0
+CCCCCCN/C(=[NH+]/C1CCCCC1)SCc1csc2[n+]1CCN2,1.0
+O=C(Cc1cccc(Cl)c1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12,0.0
+Nc1[nH+]c(N2CCN(Cc3cc4ccccc4nc3Cl)CC2)nc2nc(-c3ccco3)nn12,0.0
+[H]/N=c1\[nH]c(N2CC[N@@H+]3C[C@H](COc4ccc5ccccc5n4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12,0.0
+O=C(COc1ccc(Cl)cc1)Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12,0.0
+[H]/N=c1/[nH]c(N2CC[N@@H+]3C[C@@H](COc4ncnc5ccccc45)CC[C@H]3C2)nc2nc(-c3ccco3)nn12,0.0
+CCCCn1cc2c(nc(NC(=O)Cc3cccc4ccccc34)n3nc(-c4ccco4)nc23)n1,0.0
+O=C(N/N=N\c1nc(Nc2ccccc2)c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1)Nc1ccccc1,0.0
+CC(C)CCn1cc2c(nc(NC(=O)Cc3ccc(-c4ccccc4)cc3)n3nc(-c4ccco4)nc23)n1,0.0
+Nc1nc2c(cnn2CCc2ccc3nc(C(=O)N4CCOCC4)ccc3c2)c2nc(-c3ccco3)nn12,0.0
+[H]/N=c1\[nH]c(N2CC[N@@H+]3C[C@@H](COc4cccc5cnccc45)CC[C@H]3C2)nc2nc(-c3ccco3)nn12,0.0
+[H]/N=c1\[nH]c(N2CC[N@@H+]3C[C@@H](CNCc4ccc(F)cc4F)CC[C@H]3C2)nc2nc(-c3ccco3)nn12,0.0
+Nc1nc2c(cnn2CC[N@@H+]2CCc3ncc(-c4ccccc4)cc3C2)c2nc(-c3ccco3)nn12,0.0
+[H]/N=c1\[nH]c(N2CC[N@@H+]3C[C@@H](CN(Cc4ccccn4)Cc4ccccn4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12,0.0
+CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N[C@@H]4CCC[C@H]4O)nc32)[C@H](O)[C@@H]1O,0.0
+Nc1nc(-c2cccc(N3CCN(C(=O)CN4CCOCC4)CC3)c2)cc2nc(-c3ccco3)nn12,0.0
+[H]/N=c1\[nH]c(N2CC[N@@H+]3C[C@@H](COc4cccc(F)c4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12,0.0
+OC[C@H]1O[C@H](n2cnc3c(NCC4c5ccccc5-c5ccccc54)ncnc32)[C@H](O)[C@@H]1O,0.0
+Nc1[nH+]c(N2CCN3[C@@H](COc4ccccc4)CCC[C@H]3C2)nc2nc(-c3ccco3)nn12,0.0
+Nc1nc(OCCc2ccc3ccccc3c2)nc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,0.0
+[H]/N=c1\[nH]c(N2CC[N@@H+]3C[C@@H](CN(Cc4cccnc4)Cc4cccnc4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12,0.0
+O=C(Cc1cccs1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12,0.0
+COc1cc2c(cc1OC)[C@@H](Cc1ccccc1)[N@@H+](CCn1ncc3c1nc(N)n1nc(-c4ccco4)nc31)CC2,0.0
+[H]/N=c1/[nH]c(N2CC[N@@H+]3C[C@@H](COc4ncnc5[nH]ncc45)CC[C@H]3C2)nc2nc(-c3ccco3)nn12,0.0
+Nc1nc2c(cnn2CCc2ccc(-c3cccnc3)cn2)c2nc(-c3ccco3)nn12,0.0
+CN(CCN1CCN(c2ccc(F)cc2F)CC1)c1nc2nc(-c3ccco3)nn2c(N)[nH+]1,0.0
+Nc1nc(OCCc2cccc3ccccc23)nc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,0.0
+Nc1nc(-c2cccc(C[N@H+]3CC[C@H](c4ccccc4)CC3)c2)cc2nc(-c3ccco3)nn12,0.0
+Cc1cc(C)n(-c2cc(NC(=O)COc3ccccc3CCN3CCOCC3)nc(-c3ccc(C)o3)n2)n1,0.0
+C[N@H+](CCc1ccccc1)Cc1cccc(-c2cc3nc(-c4ccco4)nn3c(N)n2)c1,0.0
+C[C@H](c1ccc2cc(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)ccc2n1)N1CCOCC1,0.0
+Nc1nc(SCCN2CCN(c3ccc(F)cc3F)CC2)cc2nc(-c3ccco3)nn12,0.0
+Nc1nc(-c2cccc(-c3ccccc3)c2)cc2nc(-c3ccco3)nn12,0.0
+Nc1[nH+]c(NC[C@H]2CCC[N@H+]2Cc2cc3ccccc3o2)nc2nc(-c3ccco3)nn12,0.0
+Nc1nc(/N=N\NC(=O)NCc2ccccc2)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O,0.0
+Nc1nc(-c2cccc(N3CC[NH+](CCN4CCOCC4)CC3)c2)cc2nc(-c3ccco3)nn12,0.0
+Nc1nc2c(cnn2CCc2ccc3[nH+]c(N4CCOCC4)ccc3c2)c2nc(-c3ccco3)nn12,0.0
+Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(Nc3ccccc3)nc2N(C)C1=O,0.0
+Cc1ccc(NC(=O)c2ccc3ccccc3c2)cc1Nc1nccc(-c2cccnc2)n1,0.0
+Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1,0.0
+c1ccc2c(-c3nc4cc(N5CCC([NH+]6CCCCC6)CC5)ccc4[nH]3)n[nH]c2c1,0.0
+Cc1cn(-c2cc(NC(=O)c3ccc(C)c(/C=C/n4cnc5c(N)ncnc54)c3)cc(C(F)(F)F)c2)cn1,0.0
+c1ccc(COc2ccc3c(-c4nc5cc(N6CCC([NH+]7CCCCC7)CC6)ccc5[nH]4)n[nH]c3c2)cc1,0.0
+Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2ccc(N3CC[NH+](C)CC3)cc2)nc1,0.0
+Cc1ccc(C(=O)Nc2cc(-n3ccnc3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2c(N)cccn12,0.0
+CC(C)(C)NC(=O)Nc1ccc2[nH]nc(-c3nc4cc(N5CCC([NH+]6CCCCC6)CC5)ccc4[nH]3)c2c1,0.0
+Cc1cccc(C)c1/C=C/n1cnc2c(Nc3ccc(P(C)(C)=O)cc3)nc(C3CCCC3)nc21,0.0
+c1ccc(CNc2ccc3[nH]nc(-c4nc5cc(N6CCC([NH+]7CCCCC7)CC6)ccc5[nH]4)c3c2)cc1,0.0
+Cc1ccc(NC(=O)c2ccc(CN3CC[NH+](C)CC3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1,0.0
+c1ccc(C[N@H+]2CC[C@H](Nc3ccc4n[nH]c(-c5nc6ccc(N7CCC([NH+]8CCCCC8)CC7)cc6[nH]5)c4c3)CC2)cc1,0.0
+Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(N)nc2N(C)C1=O,0.0
+c1ccc(Oc2ccc3n[nH]c(-c4nc5cc(N6CCC([NH+]7CCCCC7)CC6)ccc5[nH]4)c3c2)cc1,0.0
+Cc1cccc(C)c1/C=C/n1cnc2c(Nc3ccc(P(C)(C)=O)cc3)nc(N3CC[NH+](C)CC3)nc21,0.0
+Cc1cn(-c2cc(NC(=O)c3ccc(C)c(/C=C/N4CNc5c(NC6CC6)ncnc54)c3)cc(C(F)(F)F)c2)cn1,0.0
+COc1ccccc1Oc1ccc2n[nH]c(-c3nc4ccc(N5CCC([NH+]6CCCCC6)CC5)cc4[nH]3)c2c1,0.0
+Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)N4CC[NH2+]CC4)cc3)nc12,0.0
+Cc1ccc2[nH]ncc2c1/C=C/n1cnc2c(Nc3ccc(P(C)(C)=O)cc3)ncnc21,0.0
+Cc1cccc(C)c1/C=C/n1cnc2c(Nc3ccc(P(C)(C)=O)cc3)nc([C@H]3CC[N@H+](C)CC3)nc21,0.0
+COc1cc2[nH]nc(-c3nc4cc(N5CCC([NH+]6CCCCC6)CC5)ccc4[nH]3)c2cc1OCc1ccccc1,0.0
+Cc1cccc(C)c1/C=C/n1cnc2c(Nc3ccc(P(C)(C)=O)cc3)nc(N3CCOCC3)nc21,0.0
+Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(S(N)(=O)=O)cc3)nc12,0.0
+Cc1ccc(C(=O)Nc2cc(CN3CC[NH+](C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12,0.0
+Cc1ccc(NC(=O)c2ccc(CN3CC[NH+](C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12,0.0
+Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1,0.0
+Cc1ccc(C(=O)Nc2ccc(CN3CC[NH+](C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2[nH]ccc2c1,0.0
+Cc1ccc(C(=O)Nc2ccc(CN3CCC[N@@H+](C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12,0.0
+Cc1ccc(C(=O)Nc2ccc(CN3CC[NH+](C)CC3)c(C(F)(F)F)c2)cc1/C=C/c1cnc2cccnn12,0.0
+Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)C4CC[NH2+]CC4)cc3)nc12,0.0
+Cc1cccc(C)c1/C=C/n1cnc2c(Nc3ccc(P(C)(C)=O)cc3)nc(N3CCCC3)nc21,0.0
+Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(C(=O)NCC[NH+]4CCCC4)cc3)nc12,0.0
+Cc1ccc(C(=O)Nc2ccc(CN3CCOCC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12,0.0
+Cc1ccc(NC(=O)c2ccc(CN3CC[NH+](C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,0.0
+Cc1cccc(C)c1/C=C/n1cnc2c(Nc3ccc(P(C)(C)=O)cc3)nc(CCC#N)nc21,0.0
+O=C(Nc1ccc2[nH]nc(-c3nc4cc(N5CCC([NH+]6CCCCC6)CC5)ccc4[nH]3)c2c1)c1ccco1,0.0
+Cc1ccc(NC(=O)c2ccc(CN3CC[C@@H]([NH+](C)C)C3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1,0.0
+Cc1ccc(C(=O)Nc2ccc(CN3CC[NH+](C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12,0.0
+O=C1c2ccccc2-c2ccc(CN(C[C@H](O)C(=O)[O-])C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)[O-])cc21,0.0
+O=C1c2ccccc2C(=O)c2cc(CN(C[C@H](O)C(=O)[O-])C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)[O-])ccc21,0.0
+O=C([O-])[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)[NH2+]CP(=O)([O-])[O-],0.0
+O=C([O-])[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1ccc2ccccc2c1)[NH2+]CP(=O)([O-])[O-],0.0
+O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-])[C@@H](CS)[C@H]1CCc2cc(-c3ccccc3)ccc21,0.0
+O=C([O-])[C@H](Cc1cccc2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](S)Cc1ccccc1,0.0
+CC(C)[C@H](S)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],0.0
+O=C(N[C@@H](Cc1ccccc1)C(=O)C[C@@H](O)C(=O)N1c2ccccc2C[C@H]1C(=O)[O-])c1ccccc1,0.0
+O=C(N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1CCC[C@H]1C(=O)[O-])[C@@H](S)c1ccc2c(c1)OCO2,0.0
+CC(C)C[C@H](NC(=O)c1ccccc1)[Si](O)(O)C[C@H](C)C(=O)N1CCC[C@H]1C(=O)[O-],0.0
+O=C(N[C@H](CCC(=O)N1c2ccccc2C[C@H]1C(=O)OCc1cccnc1)C(=O)[O-])OCc1ccccc1,0.0
+[NH3+][C@H](Cc1ccccc1)[P@@](=O)([O-])C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-],0.0
+C[C@H](c1ccc2ccccc2c1)[C@H](CS)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-],0.0
+O=C(N[C@H](CCC(=O)N1Cc2ccccc2C[C@H]1C(=O)[O-])C(=O)[O-])OCc1ccccc1,0.0
+C[C@H]([NH2+][C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)[O-])P(=O)([O-])[O-],0.0
+O=C([O-])[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](S)Cc1ccccc1,0.0
+O=C(Nc1ccccc1)N[C@H](CCC(=O)N1c2ccccc2C[C@H]1C(=O)[O-])C(=O)[O-],0.0
+C[C@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)[O-],0.0
+C[C@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(=O)N1c2ccccc2C[C@H]1C(=O)[O-],0.0
+C[C@@H](O[P@](=O)([O-])[C@H](CCc1ccccc1)NC(=O)c1ccccc1)C(=O)N1CCC[C@@H]1C(=O)[O-],0.0
+C[C@H](C[Si](O)(O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)[O-],0.0
+C[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1C[C@H](OC(=O)N[C@@H](CS)Cc2ccccc2)C[C@H]1C(=O)[O-],0.0
+Cc1ccc(CSC[C@@H](NC(=O)[C@@H](CS)Cc2ccc(-c3ccccc3)cc2)C(=O)[O-])cc1,0.0
+O=C(N[C@H](CCC(=O)N1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)[O-])C(=O)[O-])OCc1ccccc1,0.0
+O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-])[C@@H](CS)c1cccc2ccccc12,0.0
+O=C([O-])[C@H](COCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](S)Cc1ccccc1,0.0
+O=C([O-])[C@H](CCc1ccccc1)[NH2+][C@@H]1Cc2ccccc2C2CCC[C@H](C(=O)[O-])N2C1=O,0.0
+Cc1ccc(CSC[C@@H](NC(=O)[C@@H](CS)Cc2ccc3ccccc3c2)C(=O)[O-])cc1,0.0
+C[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1C[C@@H](NC(=O)[C@@H](CS)Cc2ccccc2)C[C@H]1C(=O)[O-],0.0
+O=C(N[C@H](CCC(=O)N1c2ccccc2C[C@H]1C(=O)[O-])C(=O)[O-])c1ccccc1,0.0
+O=C(N[C@@H](Cc1cccc2ccccc12)C(=O)N1CCC[C@H]1C(=O)[O-])[C@@H](S)Cc1ccccc1,0.0
+O=C(CCc1ccccc1)N[C@H](CCC(=O)N1c2ccccc2C[C@H]1C(=O)[O-])C(=O)[O-],0.0
+O=C(N[C@H](CCC(=O)N1c2ccccc2CC[C@@H]1C(=O)[O-])C(=O)[O-])OCc1ccccc1,0.0
+C[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1C(=O)N(Cc2ccccc2)C[C@H]1C(=O)[O-],0.0
+O=C(CCC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-],0.0
+O=C(N[C@@H]1Cc2ccccc2C2CCC[C@H](C(=O)[O-])N2C1=O)[C@H](S)Cc1ccccc1,0.0
+C[C@@H](OCc1ccccc1)[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],0.0
+O=C(N[C@@H](Cc1ccc2ccccc2c1)C(=O)N1CCC[C@H]1C(=O)[O-])[C@@H](S)Cc1ccccc1,0.0
+c1ccc(C[N@H+]2CC[C@H](CCNc3ccc(-c4ccc5ccccc5c4)n[nH+]3)CC2)cc1,0.0
+O=C(Nc1ccc2c(c1)C(=O)N(CC[C@H]1CC[N@H+](Cc3ccccc3)CC1)C2=O)c1ccccc1,0.0
+O=C(NC(=S)NCC[C@H]1CC[N@H+](Cc2ccccc2)CC1)c1ccc2c(c1)C(=O)c1ccccc1-2,0.0
+c1ccc(C[N@H+]2CC[C@H](CCNc3cc4ccc5ccccc5c4nn3)CC2)cc1,0.0
+c1ccc(C[N@H+]2CC[C@H](CCNc3cc4c([nH+]n3)-c3ccccc3CCC4)CC2)cc1,0.0
+O=C(CNc1c2c([nH+]c3ccccc13)CCCC2)NCC1CCN(c2ccccc2)CC1,0.0
+O=C(c1ccccc1)c1ccc2c(c1)C(=O)N(CC[C@H]1CC[N@H+](Cc3ccccc3)CC1)C2=O,0.0
+O=C(Nc1ccc2c(CC[C@H]3CC[N@H+](Cc4ccccc4)CC3)noc2c1)c1ccccc1,0.0
+COc1cc2c(cc1OC)C(=O)[C@@H](C[C@H]1CC[N@H+](CCNc3c4c([nH+]c5cc(Cl)ccc35)CCCC4)CC1)C2,0.0
+Cc1cc(NCC[C@H]2CC[N@H+](Cc3ccccc3)CC2)nnc1-c1ccccc1,0.0
+O=C(/C=C/c1c[nH]c2ccccc12)NCCCCCCNc1c2c([nH+]c3cc(Cl)ccc13)CCCC2,0.0
+c1ccc(C[N@H+]2CC[C@H](CCNc3ccc(-c4ccc5c(c4)OCO5)n[nH+]3)CC2)cc1,0.0
+c1ccc2c(NCCCCCCCCNc3c4c([nH+]c5ccccc35)CCCC4)cc[nH+]c2c1,0.0
+O=C(CCCCCCNc1c2c([nH+]c3cc(Cl)cc(Cl)c13)CCCC2)NCCc1c[nH]c2ccccc12,0.0
+O=C(CC[C@H]1CC[N@H+](Cc2ccccc2)CC1)c1ccc2[nH]c(-c3ccccc3)nc2c1,0.0
+O=C(CCc1c[nH]c2ccccc12)NCCCCCNc1c2c([nH+]c3cc(Cl)ccc13)CCCC2,0.0
+O=C(Nc1ccccc1)c1ccc2c(c1)C(=O)N(CC[C@H]1CC[N@H+](Cc3ccccc3)CC1)C2=O,0.0
+O=C(CCCc1c[nH]c2ccccc12)NCCCCCNc1c2c([nH+]c3cc(Cl)ccc13)CCCC2,0.0
+O=C(CNc1c2c([nH+]c3ccccc13)CCCC2)NCC[C@H]1CC[N@H+](Cc2ccccc2)CC1,0.0
+O=C(NCCCCCCNc1c2c([nH+]c3cc(Cl)ccc13)CCCC2)c1c[nH]c2ccccc12,0.0
+O=C(NCCCCCCCNc1c2c([nH+]c3cc(Cl)ccc13)CCCC2)c1n[nH]c2ccccc12,0.0
+O=C(NC(=S)NCC[C@H]1CC[N@H+](Cc2ccccc2)CC1)c1ccc(C(=O)c2ccccc2)cc1,0.0
+c1ccc(C[N@H+]2CC[C@H](CCNc3cc4c(nn3)-c3ccccc3CC4)CC2)cc1,0.0
+O=C(NCc1ccccc1)c1ccc2c(c1)C(=O)N(CC[C@H]1CC[N@H+](Cc3ccccc3)CC1)C2=O,0.0
+c1ccc2c(NCCCCCCCCNc3c4c([nH+]c5ccccc35)CCCCC4)c3c([nH+]c2c1)CCCCC3,0.0
+O=C1CNc2cc3onc(CC[C@H]4CC[N@H+](Cc5ccccc5)CC4)c3cc2C1,0.0
+COc1cc(/C=C/C(=O)NCCNc2c3c([nH+]c4ccccc24)CCCC3)ccc1O,0.0
+O=C(NCC[C@H]1CC[N@H+](Cc2ccccc2)CC1)NC(=O)c1ccccc1,0.0
+c1ccc2c(NCCCCCNc3c4c([nH+]c5ccccc35)CCCC4)c3c([nH+]c2c1)CCCC3,0.0
+O=C(CCOc1c[nH]c2ccccc12)NCCCCCNc1c2c([nH+]c3cc(Cl)ccc13)CCCC2,0.0
+O=C(CNc1c2c([nH+]c3ccccc13)CCCC2)NCCC1CCN(c2ccccc2)CC1,0.0
+O=C(CCc1c[nH]c2ccccc12)NCCCCCCCCNc1c2c([nH+]c3cc(Cl)ccc13)CCCC2,0.0
+COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CC[N@@H+](CCOc1ccc(C[NH+]3CCCCC3)cc1)C2,0.0
+C[N@H+](CCCNCc1ccc2cccnc2c1O)CCCNc1c2c([nH+]c3ccccc13)CCCC2,0.0
+c1ccc2c(NCCCCCCCNc3c4c([nH+]c5ccccc35)CCCCC4)c3c([nH+]c2c1)CCCCC3,0.0
+CC(=O)Nc1ccc2c(c1)C(=O)N(CC[C@H]1CC[N@H+](Cc3ccccc3)CC1)C2=O,0.0
+Cc1cc(COc2ccc(C3(N4CCN(CCc5ccccc5)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1,0.0
+Cc1cc(COc2ccc3c(c2)CN(C[C@@]2(c4ccc(F)cc4)NC(=O)NC2=O)C3=O)c2ccccc2n1,0.0
+Cc1cc(COc2ccc(C3(N4CCN(Cc5ccccc5)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1,0.0
+Cc1cc(COc2ccc(C(=O)N[C@]3(CC(=O)NO)CC[N@@H+](Cc4ccccc4)CC3)cc2)c2ccccc2n1,0.0
+CC(=O)c1ccc(N2CCN(C3(c4ccc(OCc5cc(C)nc6ccccc56)cc4)C(=O)NC(=O)NC3=O)CC2)cc1,0.0
+Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C(=O)OC(C)(C)C)C[C@@]34NC(=O)NC4=O)cc2)c2ccccc2n1,0.0
+Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(c4ccccc4)CC3)cc2)c2ccccc2n1,0.0
+Cc1cc(COc2ccc(C3(N4CC[NH+](CCCc5ccccc5)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1,0.0
+Cc1cc(COc2ccc(S(=O)(=O)C3(C(=O)NO)CCN(C(=O)c4ccccc4)CC3)cc2)c2ccccc2n1,0.0
+Cc1cc(COc2ccc(C(=O)NCC3(Cc4ccccc4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1,0.0
+O=C1NC(=O)[C@@](CN2Cc3ccc(F)cc3C2=O)(c2cccc(Oc3ccccc3)c2)N1,0.0
+Cc1cc(COc2ccc(C(=O)N[C@@H]3C[C@]4(CCCO4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1,0.0
+Cc1cc(COc2ccc(C(=O)N[C@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3c3n[nH]c(=O)[nH]3)cc2)c2ccccc2n1,0.0
+Cc1cc(COc2ccc(N3CC[C@H]([C@H](NC(=O)c4ccccc4)C(=O)NO)C3=O)cc2)c2ccccc2n1,0.0
+Cc1cc(COc2ccc(C(=O)N[C@@H]3CC4(C[C@@H]3C(=O)NO)OCCO4)cc2)c2ccccc2n1,0.0
+Cc1cc(COc2ccc(NC(=O)C[C@@H]3CCC[C@@]34NC(=O)NC4=O)cc2)c2ccccc2n1,0.0
+Cc1cc(COc2ccc(C(=O)NCC3(C4CCN(C(=O)C(C)(C)C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1,0.0
+Cc1ccccc1COc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)[C@@H](C)[C@@H]2C(=O)NO)cc1,0.0
+Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(S(C)(=O)=O)C[C@@]34C(=O)NC(=O)N=C4[O-])cc2)c2ccccc2n1,0.0
+Cc1cc(COc2ccc(C(=O)N[C@@H]3CCCCC[C@@]34NC(=O)NC4=O)cc2)c2ccccc2n1,0.0
+Cc1cc(COc2ccc(NC(=O)[C@H]3CCN(C(=O)C4CC4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1,0.0
+Cc1cc(COc2ccc(C(=O)NCC3([C@H]4CC[N@H+](C5CCOCC5)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1,0.0
+Cc1cc(COc2ccc(NC(=O)[C@H]3CCN(C(=O)c4ccco4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1,0.0
+Cc1cc(COc2ccc(C(=O)N[C@@H]3CCCC34C(=O)NC(=O)NC4=O)cc2)c2ccccc2n1,0.0
+Cc1cc(COc2cccc([C@@]3(C(=O)Nc4ccccc4)C[C@H]3C(=O)NO)c2)c2ccccc2n1,0.0
+Cc1cc(COc2ccc(C(=O)N[C@@H]3C[N@@H+](Cc4ccccc4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1,0.0
+COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C)cc(-c3ccc4ccccc4c3)cc2C(=O)NO)cc1,0.0
+Cc1cc(COc2ccc(C(=O)NC[C@@]3(N4CCN(S(C)(=O)=O)CC4)C(=O)NC(=O)N=C3[O-])cc2)c2ccccc2n1,0.0
+Cc1cc(COc2ccc(C(=O)N[C@@H]3CC(=O)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1,0.0
+Cc1cc(COc2ccc(C3(N4CCCCC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1,0.0
+Cc1cc(COc2ccc(C(=O)N[C@@H]3CCC[C@@H]3C(=O)NO)cc2)c2ccccc2n1,0.0
+Cc1cc(COc2ccc(C(=O)N[C@@H]3COCC34C(=O)NC(=O)NC4=O)cc2)c2ccccc2n1,0.0
+C=C1CCC([C@@H](CS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)N(O)C=O)CC1,0.0
+Cc1cc(COc2ccc(C(=O)N[C@@H]3C[N@@H+](C4CCC4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1,0.0
+O=C(NO)[C@H]1C[C@@]12C[C@@H](c1ccc(OCc3cc(-c4cccnc4)nc4ccccc34)cc1)NC2=O,0.0
+CC(=O)N1CC[C@H](c2nnc([S-])[nH]2)[C@H](NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1,0.0
+O=C(NO)[C@H]1C[C@@]12C[C@@H](c1ccc(OCc3cc(-c4ccncc4)nc4ccccc34)cc1)NC2=O,0.0
+Cc1cc(COc2cccc([C@@]3(C(=O)NC4CCCCC4)C[C@H]3C(=O)NO)c2)c2ccccc2n1,0.0
+Cc1cc(COc2ccc(C(=O)N[C@@H]3C[N@@H+](Cc4ccco4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1,0.0
+Cc1cc(COc2ccc(NC(=O)[C@H]3CCN(C(=O)OCc4nccs4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1,0.0
+Cc1cc(COc2ccc(C(=O)NCC3(C(=O)NO)CCN(S(C)(=O)=O)CC3)cc2)c2ccccc2n1,0.0
+Cc1cc(COc2ccc(NC(=O)[C@H]3CC[N@@H+](C4CCC4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1,0.0
+O=C(OCc1ccccc1)c1cc2c(c(CCn3cnc4c3NC=[NH+]C[C@@H]4O)c1)CCCC2,0.0
+Cn1c(CCC(=O)Nc2ccc3ccn(CC[C@H](CO)n4cnc(C(N)=O)c4)c3c2)nc2ccccc21,0.0
+NC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(NC(=O)CCCCc4ccccc4)cc32)cn1,0.0
+NC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(NC(=O)CCCCCc4ccccc4)cc32)cn1,0.0
+Cc1ccc(CCC(=O)Nc2ccc3ccn(CC[C@H](CO)n4cnc(C(N)=O)c4)c3c2)cc1,0.0
+NC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(NC(=O)NCc4ccccc4)cc32)cn1,0.0
+COC(=O)c1ccc2ccccc2c1CCCn1cnc2c1NC=[NH+]C[C@@H]2O,0.0
+NC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(NC(=O)CCc4ccccc4)cc32)cn1,0.0
+C[C@H](O)[C@@H](CCOc1ccc2ccccc2c1)n1cnc(C(N)=O)c1,0.0
+NC(=O)c1cn([C@@H](CO)CCc2cccc3ccccc23)cn1,0.0
+C[C@H](O)[C@@H](CCc1cccc2oc(-c3ccc(Cl)cc3)nc12)n1cnc(C(N)=O)c1,0.0
+Cc1ccc(CCCC(=O)Nc2ccc3ccn(CC[C@H](CO)n4cnc(C(N)=O)c4)c3c2)cc1,0.0
+C[C@H](O)[C@@H](CCc1cccc2ccccc12)n1cnc(C(N)=O)c1,0.0
+COC(=O)c1ccc(C)cc1CCCn1cnc2c1NC=[NH+]C[C@@H]2O,0.0
+NC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(OCCCc4ccccc4)cc32)cn1,0.0
+C[C@H](O)[C@@H](CCCCc1ccccc1)n1cnc2c(N)ncnc21,0.0
+COC(=O)c1cc(C)ccc1CCCn1cnc2c1NC=[NH+]C[C@@H]2O,0.0
+NC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(OCCCCc4ccccc4)cc32)cn1,0.0
+Cn1cc(CC[C@H](CO)n2cnc(C(N)=O)c2)c2cc(OCCCc3ccccc3)ccc21,0.0
+Cc1ccc(C[C@H]([C@H](C)O)n2cnc3c(N)ncnc32)cc1,0.0
+COC(=O)c1c(F)cccc1CCCn1cnc2c1NC=[NH+]C[C@@H]2O,0.0
+Cc1ccccc1CCC[C@H]([C@H](C)O)n1cnc2c(N)ncnc21,0.0
+COc1ccc(CCC(=O)Nc2ccc3ccn(CC[C@H](CO)n4cnc(C(N)=O)c4)c3c2)cc1,0.0
+CCCc1ccccc1C[C@H]([C@H](C)O)n1cnc2c(N)ncnc21,0.0
+CCc1cccc(C[C@H]([C@H](C)O)n2cnc3c(N)ncnc32)c1,0.0
+COC(=O)c1ccc(C)c(CCCn2cnc3c2NC=[NH+]C[C@@H]3O)c1,0.0
+C[C@H](O)[C@@H](CCCCCc1ccccc1)n1cnc2c(N)ncnc21,0.0
+CNOC(=O)c1ccc(C)c(CCCn2cnc3c2NC=[NH+]C[C@@H]3O)c1,0.0
+COC(=O)c1ccccc1CCCn1cnc2c1NC=[NH+]C[C@@H]2O,0.0
+C[C@@H](O)[C@H](COCCc1ccccc1)n1cnc2c(N)ncnc21,0.0
+C[C@H](O)[C@@H](CCCc1ccccc1)n1cnc2c(N)ncnc21,0.0
+OC[C@H]1O[C@@H](n2cnc3c2N=CCC[C@H]3O)C[C@H]1O,0.0
+OC[C@H]1O[C@@H](n2cnc3c2NC=[NH+]C[C@H]3O)[C@H](O)[C@@H]1O,0.0
+Nc1cc[nH+]c2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O,0.0
+NC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(OCCCc4ccc(Cl)cc4)cc32)cn1,0.0
+COC(=O)c1ccc(OC)c(CCCn2cnc3c2NC=[NH+]C[C@@H]3O)c1,0.0
+CCCCCCOc1ccc2ccn(CC[C@H](CO)n3cnc(C(N)=O)c3)c2c1,0.0
+CCCCCCOc1ccc2c(c1)c(CC[C@H](CO)n1cnc(C(N)=O)c1)cn2C,0.0
+C[C@H](O)[C@@H](CCc1cccc(Cl)c1Cl)n1cnc(C(N)=O)c1,0.0
+COC(=O)c1cccc(CCCn2cnc3c2NC=[NH+]C[C@@H]3O)c1,0.0
+CCCCCC(=O)Nc1ccc2ccn(CC[C@H](CO)n3cnc(C(N)=O)c3)c2c1,0.0
+CCCCOc1ccc2ccn(CC[C@H](CO)n3cnc(C(N)=O)c3)c2c1,0.0
+Nc1cc[nH+]c2c1ncn2[C@@H]1C[C@@H](O)[C@@H](CO)O1,0.0
+O=C1c2cccc3cccc(c23)C(=O)N1[C@H]1CC[N@H+](C[C@H](O)COc2cccc3[nH]c4ccccc4c23)CC1,0.0
+CC(C)c1ccccc1OC[C@@H](O)C[N@H+]1CC[C@H](N2C(=O)c3cccc4cccc(c34)C2=O)CC1,0.0
+O=C([O-])c1cc(NC(=O)c2ccccc2)cc(Oc2cccc(CC[NH2+]C[C@H](O)c3cccc(Cl)c3)c2)c1,0.0
+O=C(Nc1ccc(S(=O)(=O)Nc2ccc(CC[NH2+]C[C@H](O)COc3ccc(O)cc3)cc2)cc1)c1ccccc1,0.0
+O=C([O-])c1ccc(-c2ccc(OCC[NH2+]C[C@H](O)c3cccc(Cl)c3)cc2)cc1OC1CCCCC1,0.0
+O=C(Cc1[nH+]ccn1Cc1ccc2ccccc2c1)Nc1ccc(CC[NH2+]C[C@H](O)COc2ccccc2)cc1,0.0
+O=C(Cc1ccccn1)Nc1ccc(CC[NH2+]C[C@H](O)COc2cccc3[nH]c4ccccc4c23)cc1,0.0
+O=C([O-])c1ccc(-c2ccc3c(c2)C[C@@H]([NH2+]C[C@H](O)c2cccc(Cl)c2)CC3)nc1,0.0
+CS(=O)(=O)/N=C(\[O-])c1ccc(-c2ccc(CC[NH2+]C[C@H](O)c3ccccc3)cc2)cc1OC1CCCC1,0.0
+O=C(Nc1ccccc1)Nc1ccc(S(=O)(=O)N2CCC(C[NH2+]C[C@H](O)COc3ccc(O)cc3)CC2)cc1,0.0
+O=C([O-])c1cc(NC2CCCCC2)cc(Oc2ccc3c(c2)C[C@@H]([NH2+]C[C@H](O)c2cccc(Cl)c2)CC3)c1,0.0
+CCc1cc2c(cc1CC)CC([NH2+]C[C@H](O)c1ccc([O-])c3[nH]c(=O)ccc13)C2,0.0
+COc1ccc(C[C@H]2CC[N@H+](C[C@@H](O)COc3cccc4[nH]c5ccccc5c34)CC2)cc1,0.0
+O=S(=O)(Nc1ccccc1)c1ccc2c(c1)CCN2c1noc(CCCC2CCCC2)n1,0.0
+N#CN/C(=N\c1ccc2ccccc2c1)Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1,0.0
+NS(=O)(=O)c1cc(S(=O)(=O)NCC[NH2+]C[C@H](O)COc2cccc3ccccc23)ccc1Cl,0.0
+COc1cc2c3c(cccc3c1)C(=O)N(C[C@H]1CC[N@H+](C[C@@H](O)COc3cccc4[nH]c5ccccc5c34)CC1)C2=O,0.0
+O[C@H](COc1cccc2[nH]c3ccccc3c12)C[N@H+]1CC[C@H](Cc2cccnc2)CC1,0.0
+O=C(NCCc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(CC[NH2+]C[C@H](O)c3cccnc3)cc2)cc1,0.0
+O=C(NCc1ccc(F)cc1)N1CCC(Nc2ccc(CC[NH2+]C[C@H](O)COc3ccc(O)cc3)cc2)CC1,0.0
+O=C(Cc1cccc2ccccc12)Nc1ccc(CC[NH2+]C[C@H](O)COc2ccc(O)cc2)cc1,0.0
+O=c1[nH]c2c([O-])ccc([C@@H](O)C[NH2+][C@H]3CCCc4ccccc43)c2s1,0.0
+O=C([O-])c1ccc(-c2ccc3c(c2)C[C@@H]([NH2+]C[C@H](O)c2ccc(Cl)nc2)CC3)cc1,0.0
+O=C([O-])c1cccc(Oc2ccc3c(c2)C[C@@H]([NH2+]C[C@H](O)c2cccc(Cl)c2)CCC3)c1,0.0
+CC(C)Oc1cc(-c2ccc3c(c2)C[C@@H]([NH2+]C[C@H](O)c2ccc(Cl)cc2)CC3)ccc1C(=O)[O-],0.0
+O=C(Nc1ccc(S(=O)(=O)Nc2ccc(CC[NH2+]C[C@H](O)COc3ccc(O)cc3)cc2)cc1)NC1CCCCC1,0.0
+CS(=O)(=O)/N=C(\[O-])c1ccc(-c2ccc(CC[NH2+]C[C@H](O)c3ccccc3)cc2)cc1OC1CCCCCC1,0.0
+O=C(Cc1ccc2ccccc2c1)Nc1ccc(CC[NH2+]C[C@H](O)COc2ccc(O)cc2)cc1,0.0
+O=C(Nc1ccc(CC[NH2+]C[C@H](O)COc2ccc(O)cc2)cc1)C(c1ccccc1)c1ccccc1,0.0
+O=C(Cc1nc2ccccc2n1Cc1ccccc1)Nc1ccc(CC[NH2+]C[C@H](O)COc2ccccc2)cc1,0.0
+CC(C)(Cc1ccccc1)[NH2+]C[C@@H](O)c1ccc([O-])c2[nH]c(=O)ccc12,0.0
+O=C(Nc1ccc(S(=O)(=O)Nc2ccc(CC[NH2+]C[C@H](O)COc3ccc(O)cc3)cc2)cc1)OCc1ccccc1,0.0
+CS(=O)(=O)/N=C(\[O-])c1ccc(-c2ccc(CC[NH2+]C[C@H](O)c3ccccc3)cc2)cc1SC1CCCCC1,0.0
+O=C([O-])c1ccc(Oc2ccc3c(c2)C[C@@H]([NH2+]C[C@H](O)c2cccc(Cl)c2)CC3)nc1,0.0
+O=S(=O)([N-]c1ccc(CC[NH2+]C[C@H](O)COc2ccc(O)cc2)cc1)c1cnc2ccccc2c1,0.0
+O=C1c2cccc3cccc(c23)C(=O)N1[C@H]1CC[N@H+](C[C@H](O)COc2cccc3[nH]c4ccccc4c23)CC1,0.0
+O=C(c1ccccc1)[C@H]1CC[N@H+](C[C@@H](O)COc2cccc3[nH]c4ccccc4c23)CC1,0.0
+CC(C)c1ccccc1OC[C@@H](O)C[N@H+]1CC[C@H](N2C(=O)c3cccc4cccc(c34)C2=O)CC1,0.0
+CC(C)c1ccccc1OC[C@@H](O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1,0.0
+O=C(Nc1ccc(S(=O)(=O)Nc2ccc(CC[NH2+]C[C@H](O)COc3ccc(O)cc3)cc2)cc1)c1ccccc1,0.0
+O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-n2ncc(Cc3cccc(F)c3)n2)cc1,0.0
+COc1ccc(C[C@H]2CC[N@H+](C[C@@H](O)COc3cccc4[nH]c5ccccc5c34)CC2)cc1,0.0
+C[C@H](Cc1ccc2[nH]c(C(=O)NCc3ccccn3)cc2c1)[NH2+]C[C@H](O)c1ccc(O)c(CO)c1,0.0
+O=C(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1cccc(CCc2ccccc2)c1,0.0
+O=S(=O)(Nc1ccccc1)c1ccc2c(c1)CCN2c1noc(CCCC2CCCC2)n1,0.0
+C[C@H](Cc1ccc(NC(=O)Cc2[nH+]ccn2Cc2ccccc2)cc1)[NH2+]C[C@H](O)COc1ccccc1,0.0
+C[C@@H]([NH2+]C[C@H](O)c1ccc([O-])c2[nH]c(=O)sc12)c1ccc2ccccc2c1,0.0
+N#CN/C(=N\c1ccc2ccccc2c1)Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1,0.0
+C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)[NH2+]C[C@H](O)c1cccc(NCc2ccc3ccccc3c2)c1,0.0
+C[C@H](Cc1cccc2ccccc12)[NH2+]C[C@H](O)c1cc(O)cc(O)c1,0.0
+O=C(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1cccc(-c2ccccc2)c1,0.0
+O[C@H](COc1cccc2[nH]c3ccccc3c12)C[N@H+]1CC[C@H](Cc2cccnc2)CC1,0.0
+O=C(NCCc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(CC[NH2+]C[C@H](O)c3cccnc3)cc2)cc1,0.0
+C[C@H](Cc1c[nH]c2c(S(C)(=O)=O)cccc12)[NH2+]C[C@H](O)c1cccc(NS(=O)(=O)c2cccc(N)c2)c1,0.0
+O=C(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2ccccc2)cc1,0.0
+O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(Cc3cccc(F)c3)n2)cc1,0.0
+CC(C)(Cc1ccc(Oc2ccc(C(N)=O)cn2)cc1)[NH2+]C[C@H](O)COc1cccc2c1C1(CC1)C(=O)N2,0.0
+[H]/N=C(\NC1=NC(=O)/C(=C/c2ccc(N3CCC([NH2+]C[C@H](O)COc4cccc5[nH]c(=O)[nH]c45)CC3)cc2)S1)N(C)C,0.0
+COc1cc2c3c(cccc3c1)C(=O)N(C[C@H]1CC[N@H+](C[C@H](O)COc3ccccc3C(C)C)CC1)C2=O,0.0
+O=C1NC(=O)[C@@H](Cc2ccc(N3CCC([NH2+]C[C@H](O)c4ccc(O)c(NS(=O)(=O)c5ccccc5)c4)CC3)cc2)S1,0.0
+CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C[C@H]3[NH2+]CCc4cc(O)c(O)cc43)cc2)cc1,0.0
+O=C(NCC[NH2+]C[C@H](O)COc1cccc2ccccc12)c1ccc(-n2ccnc2)cc1,0.0
+CC(C)c1ccccc1OC[C@@H](O)C[N@H+]1CC[C@H](CN2C(=O)CCCC2=O)CC1,0.0
+O=S(=O)([N-]c1ccc(CC[NH2+]C[C@H](O)COc2cccnc2)cc1)c1cnc2ccccc2c1,0.0
+CC(C)(Cc1ccccc1)[NH2+]C[C@@H](O)c1ccc([O-])c2[nH]c(=O)ccc12,0.0
+O=C(Nc1ccc(S(=O)(=O)Nc2ccc(CC[NH2+]C[C@H](O)COc3ccc(O)cc3)cc2)cc1)OCc1ccccc1,0.0
+C[C@H](Cc1ccc2[nH]c(C(=O)NCC3CCC3)cc2c1)[NH2+]C[C@H](O)c1ccc(O)c(CO)c1,0.0
+O=C1c2cccc3cccc(c23)C(=O)N1C[C@H]1CC[N@H+](C[C@H](O)COc2cccc3[nH]c4ccccc4c23)CC1,0.0
+O=S(=O)([N-]c1ccc(CC[NH2+]C[C@H](O)COc2ccc(O)cc2)cc1)c1cnc2ccccc2c1,0.0
+O[C@@H](C[NH2+]CCOc1ccc(-c2csc(-c3ccccc3)n2)cc1)c1cccnc1,0.0
+O=c1n(CCCC2CCCC2)ccn1-c1ccc(S(=O)(=O)[N-]c2ccc(CC[NH2+]C[C@H](O)c3cccnc3)cc2)cc1,0.0
+O=c1[nH]c2c([O-])ccc([C@@H](O)C[NH2+][C@@H]3CCC[C@H]3OCc3ccccc3)c2s1,0.0
+O=C(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(CCc2ccccc2)cc1,0.0
+O=S(=O)(Nc1ccccc1)c1ccc2c(c1)CCN2c1cccc(CCCC2CCCC2)[nH+]1,0.0
+O=C(Nc1ccc(CC[NH2+]C[C@H](O)COc2ccccc2)cc1)c1ccccc1,0.0
+O=C(NC1CCCCC1)N1CCC(Nc2ccc(CC[NH2+]C[C@H](O)COc3ccc(O)cc3)cc2)CC1,0.0
+O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4ccc(-c5nnn[n-]5)cc4nc3-c3ccccc3)cc2)CC1,0.0
+c1ccc(-c2cc([C@H]3CC[N@H+](Cc4ccc(-c5nc6ncccc6cc5-c5ccccc5)cc4)CC3)n[nH]2)cc1,0.0
+[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2c[nH]c4ccccc24)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0
+O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4cc5cn[nH]c5cc4nc3-c3ccccc3)cc2)CC1,0.0
+O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4cc5nc[nH]c5cc4nc3-c3ccccc3)cc2)CC1,0.0
+[NH3+][C@H](COc1cncc(-c2ccc3[nH]nc(-c4ccccc4)c3c2)c1)Cc1c[nH]c2ccccc12,0.0
+O=Nc1c([O-])[nH]c2ccc(N[C@H](COc3cncc(-c4ccc5[nH]c([O-])c(N=O)c5c4)c3)Cc3c[nH]c4ccccc34)cc12,0.0
+O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4cc(-n5cnnn5)ccc4nc3-c3ccccc3)cc2)CC1,0.0
+CC(C)(Cc1ccccc1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0
+CC(C)(Cc1ccc[nH]1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0
+O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4ccccc4cc3-c3ccccc3)cc2)CC1,0.0
+c1ccc(-c2cc3cccnc3nc2-c2ccc(C[N@H+]3CC[C@H](c4cc(-c5cccnc5)[nH]n4)CC3)cc2)cc1,0.0
+c1ccc(-c2cc3cccnc3nc2-c2ccc(C[N@H+]3CC[C@H](c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1,0.0
+c1ccc(-c2cc3cccnc3nc2-c2ccc(C[N@H+]3CC[C@H](c4cc(-c5ccccn5)[nH]n4)CC3)cc2)cc1,0.0
+[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2ccccc2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0
+c1ccc(-c2nc3ccccc3nc2-c2ccc(C[N@H+]3CC[C@H](c4cc(-c5ccncc5)[nH]n4)CC3)cc2)cc1,0.0
+c1ccc(-c2cc3ncccc3nc2-c2ccc(C[N@H+]3CC[C@H](c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1,0.0
+CC(C)(Cc1c[nH]c2ccccc12)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0
+c1ccc(-c2cc3cnc(-n4ccnc4)nc3nc2-c2ccc(C[N@H+]3CC[C@H](c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1,0.0
+c1ccc(-c2cc3ccncc3nc2-c2ccc(C[N@H+]3CC[C@H](c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1,0.0
+c1ccc(-c2cc3cccnc3nc2-c2ccc(C[N@H+]3CC[C@H](c4cc(-c5ccncc5)[nH]n4)CC3)cc2)cc1,0.0
+CC(C)(Cc1cccnc1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0
+[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2ccccn2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0
+c1ccc(-c2cc3cnccc3nc2-c2ccc(C[N@H+]3CC[C@H](c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1,0.0
+O=C([O-])c1ccc2nc(-c3ccccc3)c(-c3ccc(C[N@H+]4CC[C@H](n5c(=O)[nH]c6ccccc65)CC4)cc3)nc2c1,0.0
+Nc1n[nH]c2nc(-c3ccc(C[N@H+]4CC[C@H](n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)cc12,0.0
+Cn1nnnc1-c1cnc(-c2ccc(C[N@H+]3CC[C@H](n4c(=O)[nH]c5ccccc54)CC3)cc2)c(-c2ccccc2)c1,0.0
+[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2cccnc2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0
+[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2ccc[nH]2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0
+CC(C)(Cc1ccccn1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0
+[NH3+][C@H](COc1cncc(-c2ccc3cnc(-c4ccncc4)cc3c2)c1)Cc1c[nH]c2ccccc12,0.0
+CC(C)(Cc1cccs1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0
+O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3ncc(-c4nnn[n-]4)cc3-c3ccccc3)cc2)CC1,0.0
+Cc1nc2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4ncnc(N)c4cc3-c3ccccc3)cc2)CC1,0.0
+CSc1ncc2cc(-c3ccccc3)c(-c3ccc(C[N@H+]4CC[C@H](c5nc(-c6cccnc6)no5)CC4)cc3)nc2n1,0.0
+CSc1ncc2cc(-c3ccccc3)c(-c3ccc(C[N@H+]4CC[C@H](c5cc(-c6ccncc6)[nH]n5)CC4)cc3)nc2n1,0.0
+O=c1[nH]nc2c3cc(-c4ccccc4)c(-c4ccc(C[N@H+]5CC[C@H](c6n[nH]c(-c7ccccn7)n6)CC5)cc4)nc3ccn12,0.0
+[NH3+][C@H](COc1cncc(-c2ccc3cnccc3c2)c1)Cc1ccc2ccccc2c1,0.0
+[NH3+][C@H](COc1cncc(-c2ccc3[nH]nc(-c4cccs4)c3c2)c1)Cc1c[nH]c2ccccc12,0.0
+Nc1ncnc2nc(-c3ccc(C[N@H+]4CC[C@H](n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)cc12,0.0
+CC(C)(Cc1[nH]cc[nH+]1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0
+[NH3+][C@H](CNc1nnc(-c2ccc3cnccc3c2)o1)Cc1ccc(C(F)(F)F)cc1,0.0
+[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2[nH]cc[nH+]2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0
+O=C1Cc2ccc(N[C@H](COc3cncc(-c4ccc5c(n4)NC(=O)C5)c3)Cc3c[nH]c4ccccc34)nc2N1,0.0
+CC(C)(CC1CC1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0
+[NH3+][C@H](COc1cncc(-c2ccc3ncccc3c2)c1)Cc1c[nH]c2ccccc12,0.0
+O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4ccc(-c5nnn[n-]5)cc4nc3-c3ccccc3)cc2)CC1,0.0
+O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4cc5cn[nH]c5cc4nc3-c3ccccc3)cc2)CC1,0.0
+O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4cc5nc[nH]c5cc4nc3-c3ccccc3)cc2)CC1,0.0
+O=C([O-])c1ccc2nc(-c3ccc(C[N@H+]4CC[C@H](n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)nc2c1,0.0
+O=C1N=CC=C2N=C(c3ccc(C[N@H+]4CC[C@H](c5n[nH]c(-c6ccccn6)n5)CC4)cc3)C(c3ccccc3)=C[C@@H]12,0.0
+c1ccc(-c2cc3cccnc3nc2-c2ccc(C[N@H+]3CC[C@H](c4cc(-c5cccnc5)[nH]n4)CC3)cc2)cc1,0.0
+c1ccc(-c2cc3cccnc3nc2-c2ccc(C[N@H+]3CC[C@H](c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1,0.0
+c1ccc(-c2cc3cccnc3nc2-c2ccc(C[N@H+]3CC[C@H](c4cc(-c5ccccn5)[nH]n4)CC3)cc2)cc1,0.0
+c1ccc(-c2cc3ncccc3nc2-c2ccc(C[N@H+]3CC[C@H](c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1,0.0
+c1ccc(-c2cc3cnc(-n4ccnc4)nc3nc2-c2ccc(C[N@H+]3CC[C@H](c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1,0.0
+c1ccc(-c2cc3ccncc3nc2-c2ccc(C[N@H+]3CC[C@H](c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1,0.0
+c1ccc(-c2cc3cccnc3nc2-c2ccc(C[N@H+]3CC[C@H](c4cc(-c5ccncc5)[nH]n4)CC3)cc2)cc1,0.0
+c1ccc(-c2cc3cnccc3nc2-c2ccc(C[N@H+]3CC[C@H](c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1,0.0
+Cn1nnnc1-c1cnc(-c2ccc(C[N@H+]3CC[C@H](n4c(=O)[nH]c5ccccc54)CC3)cc2)c(-c2ccccc2)c1,0.0
+CC(C)Cc1nc(-c2ccccc2)c(-c2ccc(C[N@H+]3CC[C@H](n4c(=O)[nH]c5ccccc54)CC3)cc2)[nH]c1=O,0.0
+O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3ncc(-c4nnn[n-]4)cc3-c3ccccc3)cc2)CC1,0.0
+Cc1nc2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4ncnc(N)c4cc3-c3ccccc3)cc2)CC1,0.0
+CSc1ncc2cc(-c3ccccc3)c(-c3ccc(C[N@H+]4CC[C@H](c5cc(-c6ccncc6)[nH]n5)CC4)cc3)nc2n1,0.0
+O=c1[nH]nc2c3cc(-c4ccccc4)c(-c4ccc(C[N@H+]5CC[C@H](c6n[nH]c(-c7ccccn7)n6)CC5)cc4)nc3ccn12,0.0
+Nc1ncnc2nc(-c3ccc(C[N@H+]4CC[C@H](n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)cc12,0.0
+O=c1ccc(-c2nc([C@H]3CC[N@H+](Cc4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)n[nH]2)c[nH]1,0.0
+CSc1ncc2cc(-c3ccccc3)c(-c3ccc(C[N@H+]4CC[C@H](c5n[nH]c(-c6ccccn6)n5)CC4)cc3)nc2n1,0.0
+O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4cc(-c5nnn[n-]5)ccc4nc3-c3ccccc3)cc2)CC1,0.0
+Nc1ncnc2nc(-c3ccc(C[N@H+]4CC[C@H](c5nc6ccc(F)cc6[nH]5)CC4)cc3)c(-c3ccccc3)cc12,0.0
+O=c1[nH]ccc2nc(-c3ccc(C[N@H+]4CC[C@H](c5n[nH]c(-c6ncccn6)n5)CC4)cc3)c(-c3ccccc3)cc12,0.0
+O=c1[nH]ccc2nc(-c3ccc(C[N@H+]4CC[C@H](c5n[nH]c(-c6cnccn6)n5)CC4)cc3)c(-c3ccccc3)cc12,0.0
+Nc1nnc2c3cc(-c4ccccc4)c(-c4ccc(C[N@H+]5CC[C@H](n6cnc(-c7ccccn7)c6)CC5)cc4)nc3ccn12,0.0
+O=C1NCCc2nc(-c3ccc(C[N@H+]4CC[C@H](c5n[nH]c(-c6ccccn6)n5)CC4)cc3)c(-c3ccccc3)cc21,0.0
+Cn1nc(N)c2cc(-c3ccccc3)c(-c3ccc(C[N@H+]4CC[C@H](n5c(=O)[nH]c6ccccc65)CC4)cc3)nc21,0.0
+[NH3+]C1(Cc2ccc3ccccc3c2)CCN(c2ncnc3[nH]ccc23)CC1,0.0
+CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CNCCc4n[nH]c(-c5ccccc5)n4)cc3)nc2n1,0.0
+Cc1n[nH]c2cnc(-c3cc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)cc12,0.0
+Cc1occc1-c1nc(N)c(OC[C@@H]([NH3+])Cc2c[nH]c3ccccc23)cc1-c1cnc2[nH]nc(C)c2c1,0.0
+C#Cc1ncc(OC[C@@H]([NH3+])Cc2c[nH]c3ccccc23)cc1-c1ccc2cnccc2c1,0.0
+NC(=O)Nc1ccc2c(c1)/C(=C/c1cc(-c3cccc(C(=O)NCC[NH+]4CCCCC4)c3)c[nH]1)C(=O)N2,0.0
+Cn1nnc(-c2ccc3nc(-c4ccccc4)c(-c4ccc(C[N@H+]5CC[C@H](n6c(=O)[nH]c7ccccc76)CC5)cc4)nc3c2)n1,0.0
+CC1(C)CCCN(c2ccc(O)c(C(=O)c3ccc(C(=O)N[C@@H]4CCC[NH2+]C[C@H]4NC(=O)c4ccncc4)cc3)c2)C1,0.0
+COc1ccc(-c2nc([C@H]3CC[N@H+](Cc4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)n[nH]2)cn1,0.0
+CSc1ncc2cc(-c3ccccc3)c(-c3ccc(C[N@H+]4CC[C@H](n5ncc6c(N)ncnc65)CC4)cc3)nc2n1,0.0
+Cc1n[nH]c2ccc(-c3cc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)cc12,0.0
+O=C([O-])Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2cc(-c3ccccc3)ccc21,0.0
+Cc1cccc2c(CC(=O)[O-])nn(Cc3nc4c(ccc5ccccc54)s3)c(=O)c12,0.0
+O=C([O-])Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2ccc(-c3ccccc3)cc21,0.0
+O=C1NC(=O)/C(=C/c2ccc(-c3cc(=O)c4ccccc4o3)cc2)S1,0.0
+O=C([O-])Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2cc(OCc3ccccc3)ccc21,0.0
+O=C([O-])Cc1nn(Cc2nc3ccccc3s2)c(=O)c2cc3ccccc3cc12,0.0
+Cc1ccccc1-c1noc(Cn2nc(CC(=O)[O-])c3ccccc3c2=O)n1,0.0
+C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O,0.0
+O=C([O-])Cc1nn(CCc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2ccccc12,0.0
+O=C([O-])Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2cc(Oc3ccccc3)ccc21,0.0
+O=C([O-])Cc1nn(Cc2ncc(-c3ccccc3)o2)c(=O)c2ccccc12,0.0
+O=C1c2ccccc2[C@@]2(CC([O-])=NC2=O)C(=O)N1Cc1ccc(Br)cc1F,0.0
+O=C([O-])Cn1c(-c2ccccc2)c(Cc2nc3c(F)c(F)cc(F)c3s2)c2ccccc21,0.0
+O=C1NC(=O)/C(=C/c2ccc3oc(-c4ccccc4)cc(=O)c3c2)S1,0.0
+O=C([O-])Cc1nn(Cc2csc(-c3ccccc3F)n2)c(=O)c2ccccc12,0.0
+O=C([O-])Cc1nn(Cc2nc(-c3ccccn3)no2)c(=O)c2ccccc12,0.0
+COc1c(-c2c(C)cc3c(C(C)C)c(O)c(O)c(C=O)c3c2OC)c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c12,0.0
+O=C([O-])Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2ncccc12,0.0
+O=C([O-])Cn1cc(CCc2nc3c(F)c(F)cc(F)c3s2)c2ccccc21,0.0
+Cc1ccc2c(c1)c(-c1ccnc3c(C)cccc13)c(C)n2CC(=O)[O-],0.0
+O=C([O-])Cc1nn(Cc2ccc(Br)cc2F)c(=O)c2cc3ccccc3cc12,0.0
+O=C([O-])Cc1nn(Cc2cc(-c3ccccc3)ns2)c(=O)c2ccccc12,0.0
+O=C([O-])Cc1nn(Cc2nc3cc(F)cc(F)c3o2)c(=O)c2ccccc12,0.0
+O=C([O-])Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2ccc(N3CCOCC3)cc21,0.0
+O=C1NC(=O)[C@@]2(CN(Cc3ccc(F)cc3)c3ccc(F)cc32)N1,0.0
+O=C([O-])Cc1nn(Cc2cc3ccccc3[nH]2)c(=O)c2ccccc12,0.0
+O=C1N=C([O-])CC12c1cc(F)ccc1-c1ccc(F)cc12,0.0
+O=C([O-])Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2ccccc21,0.0
+O=C([O-])CN(CCc1ccccc1)C(=O)CCc1nc2c(F)c(F)cc(F)c2s1,0.0
+O=C([O-])Cc1nn(Cc2cc3cc(Cl)ccc3o2)c(=O)c2ccccc12,0.0
+O=C([O-])C[C@@H](Cc1cccc2ccccc12)N1C(=O)c2ccc(C(=O)[O-])cc2C1=O,0.0
+O=C([O-])c1ccc2c(c1)C(=O)N([C@H](Cc1cccc3ccccc13)C(=O)[O-])C2=O,0.0
+O=C([O-])c1ccc2c(c1)C(=O)N([C@H](Cc1c[nH]c3ccccc13)C(=O)[O-])C2=O,0.0
+O=C([O-])c1ccc2c(c1)C(=O)N([C@H](Cc1ccc(O)cc1)C(=O)[O-])C2=O,0.0
+O=C([O-])c1ccc2c(c1)C(=O)N([C@H](Cc1ccccc1)C(=O)[O-])C2=O,0.0
+O=C([O-])c1ccc2c(c1)C(=O)N([C@@H](Cc1ccc(O)cc1)C(=O)[O-])C2=O,0.0
+O=C([O-])[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O,0.0
+O=C([O-])c1ccccc1S(=O)(=O)Nc1ccc(Cl)cc1,0.0
+O=C([O-])c1ccc([N-]S(=O)(=O)c2ccsc2C(=O)[O-])cc1Cl,0.0
+O=C([O-])c1sccc1S(=O)(=O)NCc1ccccc1,0.0
+NS(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccsc2C(=O)[O-])cc1,0.0
+CC(C)C[C@H](C(=O)[O-])N1C(=O)c2ccc(C(=O)[O-])cc2C1=O,0.0
+O=C([O-])c1sccc1S(=O)(=O)[N-]c1ccc(Cl)c(Cl)c1,0.0
+O=C([O-])c1ccc(NS(=O)(=O)c2ccsc2C(=O)[O-])c(O)c1,0.0
+O=C([O-])[C@H]1CC(=O)N(c2ccccc2O)C1,0.0
+O=C([O-])c1ccc([N-]S(=O)(=O)c2ccsc2C(=O)[O-])cc1,0.0
+O=C([O-])c1cccc([N-]S(=O)(=O)c2ccsc2C(=O)[O-])c1,0.0
+O=C([O-])c1sccc1S(=O)(=O)[N-]c1cccc([N+](=O)[O-])c1,0.0
+O=C([O-])c1sccc1NS(=O)(=O)c1ccc(Cl)cc1,0.0
+CSCC[C@H](C(=O)[O-])N1C(=O)c2ccc(C(=O)[O-])cc2C1=O,0.0
+O=C([O-])c1sccc1S(=O)(=O)[N-]c1ccccc1[N+](=O)[O-],0.0
+O=C([O-])c1sccc1S(=O)(=O)[N-]c1ccc(Cl)cc1,0.0
+O=C([O-])c1sccc1S(=O)(=O)[N-]c1ccc(Br)cc1,0.0
+O=C([O-])CCSc1nc2ccccc2s1,0.0
+C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]3CC=C(n4cnc5ccccc54)[C@@]3(C)CC[C@@H]12,0.0
+C[C@]12CN(c3cccc(C(N)=O)c3)C[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12,0.0
+COc1c(O)ccc2c1C1=C(/C(=C/c3cccc(C)c3)O2)[C@H]2C(C)=CC(C)(C)N[C@@H]2C=C1,0.0
+COc1ccccc1/C=C1\Oc2ccc(F)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3,0.0
+C[C@]12CN(C(=O)Nc3ccccc3)C[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12,0.0
+O=C(C[C@@H](Nc1ccc([N+](=O)[O-])cc1)c1cccc(F)c1)c1ccc(-c2ccccc2)cc1,0.0
+CC1=CC(C)(C)Nc2ccc3c(c21)C(=C1SCCCS1)Oc1ccc(F)cc1-3,0.0
+CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccsc1)Oc1ccc(F)cc1-3,0.0
+C[C@]12CN(S(=O)(=O)c3ccccc3)C[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12,0.0
+C[C@]12CN(c3cc(Cl)ncn3)C[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12,0.0
+CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ncccc1C)Oc1ccc(F)cc1-3,0.0
+CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccco1)Oc1ccc(F)cc1-3,0.0
+C[C@]12CN(c3ncccn3)C[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12,0.0
+C[C@]12CN(C(=O)c3ccccc3)C[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12,0.0
+CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1OCC#CCc1ccc(O)c(C(N)=O)c1,0.0
+Cc1cccc([C@@H]2COc3cc4[nH]c(=O)cc(C(F)(F)F)c4cc3N2CC(F)(F)F)c1,0.0
+O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)NCC[C@H]3c1cc(C(F)(F)F)cc(C(F)(F)F)c1,0.0
+Cc1cc(-c2cc(F)c(F)c3cc[nH]c23)c(Cl)c2c1NC(C)(C)C[C@@H]2C,0.0
+C[C@](O)(COC(=O)c1ccccc1C(F)(F)F)c1cc2cc([N+](=O)[O-])c(C(F)(F)F)cc2[nH]1,0.0
+O=C1[C@@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@@H]34)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12,0.0
+CN1C(=O)C=C[C@@]2(C)[C@@H]3CC[C@@]4(C)[C@H](O)/C(=C/c5cnc(-c6ccccn6)nc5)C[C@@H]4[C@H]3CC[C@@H]12,0.0
+CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1CCCc1ccc(I)cc1,0.0
+C[C@H]1C(=O)C(C)(C)Nc2ccc3c(c21)[C@H](c1cccc(F)c1)Oc1ccccc1-3,0.0
+CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1OCCOCCc1ccc(O)c(C(N)=O)c1,0.0
+CN1C(=O)C=C[C@@]2(C)[C@@H]3CC[C@@]4(C)[C@H](O)[C@H](Cc5cccc(F)c5)C[C@H]4[C@H]3CC[C@@H]12,0.0
+CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/Br)Oc1ccc(F)cc1-3,0.0
+O=C1[C@@H]2[C@H](C(=O)N1c1ccc([N+](=O)[O-])c3ccccc13)[C@H]1C=C[C@@H]2CCC1,0.0
+CC1=CC(C)(C)Nc2ccc3c(c21)[C@@H](c1cccc(Cl)c1)Oc1ccccc1-3,0.0
+C[C@]12CN(C(=O)C3CC3)C[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12,0.0
+C[C@](O)(CS(=O)(=O)c1ccc(F)cc1)c1cc2cc(Cl)c(C(F)(F)F)cc2[nH]1,0.0
+CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1CCc1ccc(I)cc1,0.0
+O=C1[C@@H]2[C@H](C(=O)N1c1ccc([N+](=O)[O-])c3ccccc13)[C@H]1C=C[C@@H]2CC1,0.0
+O=C(Nc1c(F)c(F)nc(F)c1F)c1cc2ccccc2oc1=O,0.0
+COc1cccc(-c2csc(N/N=C/c3c[nH]c4ccccc34)n2)c1,0.0
+CS(=O)(=O)c1ccc(NC(=O)c2cc3ccccc3oc2=O)cc1,0.0
+Cc1cc2c(nn1)-c1cc(OCc3ccccc3)ccc1C2=O,0.0
+O=C(Nc1ccccc1Cc1ccccc1)c1cc2ccccc2oc1=O,0.0
+COc1cccc(-c2csc(NN=C3CCCCCC3)n2)c1,0.0
+O=C1c2ccccc2-c2nc(-c3cccc([N+](=O)[O-])c3)nnc21,0.0
+Cc1c(C)c2ccc(OCc3ccc(F)cc3)cc2oc1=O,0.0
+Cc1c(C)c2ccc(OCc3nc(C(C)C)no3)cc2oc1=O,0.0
+Cc1c(C)c2ccc(OCc3csc(C(C)C)n3)cc2oc1=O,0.0
+O=C1Nc2cc(/C=C/c3ccccc3)ccc2C1=O,0.0
+N#CCCn1nc(-c2ccc(OCc3ccccc3)cc2)oc1=O,0.0
+CN(CCc1ccccc1)C(=O)c1cc2ccccc2n1C,0.0
+O=C(NCc1ccccc1)c1cc2ccccc2[nH]1,0.0
+C[N@H+](CCCc1ccccc1)Cc1cc2ccccc2[nH]1,0.0
+COc1ccc2c(c1)C(=O)c1ccc(-c3nnn(C)n3)cc1S2(=O)=O,0.0
+Cc1c(C)c2ccc(OCc3cc(C4CC4)on3)cc2oc1=O,0.0
+N#CCCn1nc(-c2ccc(OCc3ccccc3)cc2)oc1=S,0.0
+COc1cccc(-c2csc(N/N=C3\CCC[C@H]3C)n2)c1,0.0
+O=C(NC1CCCCC1)c1cc2ccccc2oc1=O,0.0
+COc1cccc(-c2csc(N/N=C(\C)c3ccncc3)n2)c1,0.0
+C[N@H+](CCc1ccccc1)Cc1cc2ccccc2[nH]1,0.0
+Cc1nnc(COc2ccc3c(C)c(C)c(=O)oc3c2)o1,0.0
+Cc1c(C)c2ccc(OCc3ccccn3)cc2oc1=O,0.0
+O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,0.0
+O=C(Nc1cc(-c2ccccc2)ccc1N1CCN(Cc2ccccc2)CC1)c1cc2ccccc2oc1=O,0.0
+COc1ccc(-c2cc(=O)c3c(O)cc(O)c(-c4cc(-c5cc(=O)c6c(O)cc(O)cc6o5)ccc4O)c3o2)cc1,0.0
+NC1=[NH+]c2ccc3cc2CN1[C@H](C1CCCCC1)CCC(=O)N(C1CCCCC1)CCc1cccc(c1)O3,0.0
+O=C(/N=c1/[nH]cc(-c2ccc(F)cc2)[nH]1)c1ccc2c(c1)Nc1ccccc1NC2=O,0.0
+O=C(Nc1cc(-c2ccccc2)ccc1N1CC[NH+](CC[C@@H](O)c2ccccc2)CC1)c1cccc2ccccc12,0.0
+Cc1cc2cc(n1)NCCCCOc1cccc(c1)C[C@@H]([C@H](O)C[NH2+]Cc1cccc(C(C)C)c1)NC2=O,0.0
+O=C(/N=c1/[nH]c2ccc(F)cc2[nH]1)c1ccc2c(c1)Nc1ccccc1NC2=O,0.0
+NC1=N[C@@](c2cccc(-c3cccnc3F)c2)(c2ccc3c(c2)OCCO3)C2=[NH+]CCCN12,0.0
+O=C(Nc1cc(-c2ccccc2)ccc1N1CCN(C(=O)c2ccccc2)CC1)c1cccc2ccccc12,0.0
+[NH2+]=C1Nc2ccc3cc2CN1[C@H](C1CCCCC1)CCC(=O)N(C1CCCCC1)CCCc1cccc(c1)O3,0.0
+O=C(N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@@H](OCc2ccccc2)C[NH2+]1)[C@H]1CC(=O)N(Cc2cccnc2)C1,0.0
+O=C(N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@@H](OCc2ccccc2)C[NH2+]1)[C@H]1CC(=O)N(Cc2ccccn2)C1,0.0
+CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]Cc4cccc(OC)c4)cc13)N(C)S(=O)(=O)C2,0.0
+COCc1cc2cc(n1)OCCCCOc1cccc(c1)C[C@@H]([C@H](O)C[NH2+]C1(c3cccc(C(C)C)c3)CC1)NC2=O,0.0
+NC1=N[C@@](c2cccc(-c3cccnc3F)c2)(c2ccc3c(c2)OCO3)C2=[NH+]CCCN12,0.0
+O=C(N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@@H](OCc2ccccc2)C[NH2+]1)[C@H]1CC(=O)N(Cc2ccccc2)C1,0.0
+CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(S(=O)(=O)c2cccc(C)c2)CCN1,0.0
+[NH2+]=C1Nc2ccc3cc2CN1[C@H](C1CCCCC1)CCC(=O)N(C1CCOCC1)CCc1cccc(c1)O3,0.0
+CC[N@H+](Cc1ccccc1)Cc1ccc(-c2cc3cc(OCCNC(=O)/C=C/c4cc(F)cc(F)c4)ccc3oc2=O)cc1,0.0
+CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+][C@@]1(c2cccc(C(C)(C)C)c2)CC[C@H](Nc2cccnc2)NC1,0.0
+COCc1cc2cc(c1)C(=O)N[C@H]([C@H](O)C[NH2+]C(C)(C)c1cccc(C(C)C)c1)Cc1cccc(c1)OCCCCN2,0.0
+O=C(N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@@H](OCc2ccccc2)C[NH2+]1)[C@H]1CC(=O)N(Cc2cccs2)C1,0.0
+CCc1coc2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C[NH2+]Cc3cccc(C(F)(F)F)c3)cc12,0.0
+C[C@@]1([NH3+])Cc2cccc(c2)CC[C@H](c2ccccc2)NC(=O)c2cc(cc(N(c3ccccc3)S(C)(=O)=O)c2)COC1=O,0.0
+CCn1cnc2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C[NH2+]Cc3cccc(C(F)(F)F)c3)cc21,0.0
+O=C(N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@@H](OCc2ccccc2)C[NH2+]1)[C@H]1CC(=O)N(Cc2ccco2)C1,0.0
+O=C(N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@@H]1NCCN(Cc2ccccc2)C1=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1,0.0
+CCn1ncc2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C[NH2+]Cc3cccc(C(F)(F)F)c3)cc21,0.0
+C[C@H]([NH2+]C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(N2CCCC2)cc(N2CCCC2=O)c1)C(=O)NC1CCCCC1,0.0
+CCn1ccc2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C[NH2+]Cc3cccc(C(F)(F)F)c3)cc21,0.0
+C[C@@]1([NH3+])Cc2cccc(c2)CC[C@H](c2ccccc2)NC(=O)c2cc(cc(-c3ncco3)c2)COC1=O,0.0
+O=C(Nc1ccc2c(c1)CCC2)Nc1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1,0.0
+C[NH+]1CCN(c2ccc(-c3cnn4c(-c5cc(NC(=O)c6cccc(C(F)(F)F)c6)ccc5F)ccnc34)cn2)CC1,0.0
+O=C(Nc1ccc(F)c(-c2ccnc3c(-c4cn[nH]c4)cnn23)c1)c1cccc(C(F)(F)F)c1,0.0
+O=C(Nc1cccc(-c2ccnc3c(-c4ccc(C[NH+]5CCCC5)cc4)cnn23)c1)c1cccc(C(F)(F)F)c1,0.0
+O=C(Nc1cccc(-c2ccnc3cc(-c4ccncc4)nn23)c1)Nc1cccc(C(F)(F)F)c1,0.0
+O=C(Nc1cccc(-c2ccnc3c(-c4coc(C[NH+]5CCCC5)c4)cnn23)c1)c1cccc(C(F)(F)F)c1,0.0
+O=C(Nc1cccc(-c2ccnc3c(-c4cnn(CC[NH+]5CCCC5)c4)cnn23)c1)c1cccc(C(F)(F)F)c1,0.0
+O=C(Nc1cccc(-c2ccnc3c(-c4cnc(N5CCOCC5)nc4)cnn23)c1)c1cccc(C(F)(F)F)c1,0.0
+CC[NH+]1CCN(Cc2cc(-c3cnn4c(-c5cccc(NC(=O)c6cccc(C(F)(F)F)c6)c5)ccnc34)co2)CC1,0.0
+CCn1cc(-c2ccnc3[nH]ccc23)c(-c2cccc(NC(=O)Nc3ccc(OCc4ccccc4)cc3)c2)n1,0.0
+C[NH+]1CCN(Cc2ccc(-c3cnn4c(-c5cccc(NC(=O)c6cccc(C(F)(F)F)c6)c5)ccnc34)cc2)CC1,0.0
+O=C(Nc1cccc(-c2ncnc3cc(-c4ccncc4)sc23)c1)c1cccc(C(F)(F)F)c1,0.0
+O=C(Nc1cccc(-c2ccnc3cc(-c4cc[nH+]c(NCCN5CCOCC5)c4)nn23)c1)c1cccc(C(F)(F)F)c1,0.0
+O=C(Nc1cccc(-c2ccnc3cc(-c4cc[nH+]c(NCCCN5CCCC5=O)c4)nn23)c1)c1cccc(C(F)(F)F)c1,0.0
+O=C(Nc1cccc(-c2ccnc3c(-c4ccoc4)cnn23)c1)c1cccc(C(F)(F)F)c1,0.0
+O=C(Nc1cccc(-c2ccnc3cc(-c4ccnc(NCC[NH+]5CCCC5)c4)nn23)c1)c1cccc(C(F)(F)F)c1,0.0
+O=C(Nc1cccc(-c2ccnc3cc(-c4ccncc4)nn23)c1)c1cccc(C(F)(F)F)c1,0.0
+Cn1cncc1-c1cc2nccc(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)n2n1,0.0
+NC(=O)c1cccc(Nc2nccc(-c3[nH]c(C(F)(F)F)nc3-c3cccc(NC(=O)Cc4ccc(Cl)cc4)c3)n2)c1,0.0
+O=C(Nc1cccc(-c2ccnc3cc(N4CCOCC4)nn23)c1)c1cccc(C(F)(F)F)c1,0.0
+C[NH+](C)Cc1ccc(-c2cnn3c(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ccnc23)cc1,0.0
+O=C(Nc1ccccc1)Nc1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1,0.0
+O=C(Nc1cccc(-c2ccnc3c(C(=O)NCCN4CCOCC4)cnn23)c1)Nc1ccc(Cl)c(C(F)(F)F)c1,0.0
+C[NH+](C)CCNc1ccc(-c2cnn3c(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ccnc23)cn1,0.0
+C[NH+]1CCN(CCCC#Cc2cnn3c(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ccnc23)CC1,0.0
+O=C(Nc1cc(Oc2cccc3[nH]c(=O)[nH]c23)c(F)c(F)c1F)c1cccc(OC(F)(F)F)c1,0.0
+Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1,0.0
+O=C(Nc1cccc(-c2ccnc3cc(-c4cc[nH+]c(NCCCc5[nH]cc[nH+]5)c4)nn23)c1)c1cccc(C(F)(F)F)c1,0.0
+Cc1cccc(C)c1-n1c(=O)c2cnc(Nc3ccc(N4CC[NH+](C)CC4)cc3)nc2n2c3ccccc3nc12,0.0
+CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)cc2)ccn1,0.0
+COC(=O)c1cnn2c(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccnc12,0.0
+CNc1nccc(-c2[nH]c(C3CC3)[nH+]c2-c2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)n1,0.0
+Cc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1,0.0
+O=C(Nc1ccc2c(c1)OC(F)(F)O2)c1ccccc1NCc1cc[nH+]c(NCCc2c[nH]c[nH+]2)c1,0.0
+Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1,0.0
+O=C(Nc1cccc(-c2ccnc3cc(-c4cc[nH+]c(NCCC[NH+]5CCCC5)c4)nn23)c1)c1cccc(C(F)(F)F)c1,0.0
+NC(=O)c1cccc(Nc2nccc(-c3[nH]c(C4CC4)[nH+]c3-c3cccc(NC(=O)Cc4ccc(Cl)cc4)c3)n2)c1,0.0
+Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1ncccc1-c1ccncn1,0.0
+O=C(Nc1ccc2c(c1)OC(F)(F)C(F)(F)O2)c1ccccc1NCc1ccncc1,0.0
+Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1,0.0
+NS(=O)(=O)c1ccc(CNS(=O)(=O)c2ccc(NC(=O)c3c(F)c(F)cc(F)c3F)cc2)cc1,0.0
+Cc1[nH+]cc(CO)c(CNc2nc(NCc3ccc(S(N)(=O)=O)cc3)nc(NCc3c(CO)c[nH+]c(C)c3[O-])n2)c1[O-],0.0
+Cn1[nH+]c(S([NH-])(=O)=O)s/c1=N/S(=O)(=O)c1ccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1,0.0
+NS(=O)(=O)c1ccc(Nc2ccnc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)n2)cc1,0.0
+NS(=O)(=O)c1nnc([N-]S(=O)(=O)c2ccc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)s1,0.0
+Cc1ccc(NC(=O)c2ccc(CN3CC[NH+](C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,0.0
+CCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1ccc(S(=O)(=O)[N-]c2nnc(S(N)(=O)=O)s2)cc1,0.0
+C[C@H](CCC(=O)NNc1ccc(S(N)(=O)=O)cc1)[C@H]1CC[C@H]2[C@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C,0.0
+C[C@H](CCC(=O)NNc1ccc(S(N)(=O)=O)cc1)[C@H]1CC[C@H]2[C@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,0.0
+NS(=O)(=O)c1ccc(C(=O)NNC(=O)Nc2ccc(Cc3ccccc3)cc2)cc1,0.0
+NS(=O)(=O)c1ccc(C(=O)NNC(=O)Nc2ccc(-c3ccccc3)cc2)cc1,0.0
+NS(=O)(=O)c1nc2ccc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2s1,0.0
+NS(=O)(=O)c1nnc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)s1,0.0
+Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)NNc1ccc(S(N)(=O)=O)cc1,0.0
+Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)Nc1nccc(Nc2ccc(S(N)(=O)=O)cc2)n1,0.0
+NS(=O)(=O)c1ccc(C(=O)N[C@H](Cc2ccc3ccccc3c2)C(=O)[O-])cc1,0.0
+NS(=O)(=O)c1ccc(C(=O)NCc2cccc3ccccc23)cc1,0.0
+Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)NCc1ccc(S(N)(=O)=O)cc1,0.0
+C[C@H](CCC(=O)Nc1nnc(S(N)(=O)=O)s1)[C@H]1CC[C@H]2[C@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,0.0
+C[C@H](CCC(=O)NCc1ccc(S(N)(=O)=O)cc1)[C@H]1CC[C@H]2[C@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,0.0
+Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)Nc1ccc(S(=O)(=O)[N-]c2nnc(S(N)(=O)=O)s2)cc1,0.0
+C[C@H](CCC(=O)NCCc1ccc(S(N)(=O)=O)cc1)[C@H]1CC[C@H]2[C@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,0.0
+NS(=O)(=O)c1ccc(CNC(=S)/[NH+]=C2/C=CC(=C3c4ccc(O)cc4Oc4cc(O)ccc43)C(C(=O)[O-])=C2)cc1,0.0
+NS(=O)(=O)c1ccc(C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@H](Cc2ccc3ccccc3c2)C(=O)[O-])cc1,0.0
+NS(=O)(=O)c1ccc(C(=O)NCC(=O)N[C@H](Cc2ccc3ccccc3c2)C(=O)[O-])cc1,0.0
+NS(=O)(=O)c1ccc(C(=O)NNC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1,0.0
+NS(=O)(=O)c1ccc(NC(=O)c2cc3ccccc3oc2=O)cc1,0.0
+C[C@H](CCC(=O)Nc1ccc(S(N)(=O)=O)cc1F)[C@H]1CC[C@H]2[C@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,0.0
+Cc1cc(-c2ccccc2)cc(C)[n+]1-c1ccc(S(=O)(=O)[N-]c2nnc(S(N)(=O)=O)s2)cc1,0.0
+NS(=O)(=O)c1ccc(NNC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1,0.0
+NS(=O)(=O)c1nc2ccc(NC(=O)CN(CCN(CC(=O)[O-])c3ccccc3O)c3ccccc3O)cc2s1,0.0
+Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)Nc1ccc(S(=O)(=O)/N=c2/sc(S([NH-])(=O)=O)[nH+]n2C)cc1,0.0
+C[C@H](CCC(=O)Nc1nnc(S(N)(=O)=O)s1)[C@H]1CC[C@H]2[C@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C,0.0
+Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)Nc1ccc2nc(S(N)(=O)=O)sc2c1,0.0
+CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)[O-])C(=O)COc1cccc2ccccc12,0.0
+CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)[O-])C(=O)COc1ccc(-c2ccccc2)cc1,0.0
+CC[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)CSCc1ccccc1)n1ccnc(NCc2nnc(-c3ccccc3)o2)c1=O,0.0
+CC[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)CSCc1ccccc1)n1ccnc(NC[C@@H]2COc3ccccc3O2)c1=O,0.0
+O=C(CCC(=O)Nc1ccc2c(c1)C(=O)C(=O)NC2=O)NCc1ccccc1,0.0
+COc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)N4CC[C@H]4COc4ccccc4)ccc32)cc1,0.0
+CC(C)[C@@H](NC(=O)COc1ccc2ccccc2c1C(=O)[O-])C(=O)N[C@H]1CC(=O)O[C@@H]1O,0.0
+O=C1C(=O)N(Cc2cccc(F)n2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21,0.0
+Cc1ccc(OCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H]2CC(=O)O[C@@H]2O)c([C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)c1,0.0
+O=C1C(=O)N(CC2CCCCC2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21,0.0
+O=C1C(=O)N(Cc2cccc(F)n2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21,0.0
+CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@H]1CC(=O)O[C@@H]1O,0.0
+CC(=O)N1N=C(c2cc(F)ccc2F)C[C@H]1c1cccc(O)c1,0.0
+CC(C)C[C@@H](NC(=O)[C@H](CCC(=O)[O-])Oc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)O[C@@H]1O,0.0
+CC(C)C[C@H](NC(=O)CCSc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)O[C@@H]1O,0.0
+O=C1C(=O)N(Cc2ccc(F)nc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21,0.0
+O=C1C(=O)N(Cc2ccnc(F)c2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21,0.0
+O=C1NC(=O)c2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2C1=O,0.0
+CC(C)C[C@H](NC(=O)CSc1ccc2ccccc2c1)C(=O)N[C@H]1CC(=O)O[C@@H]1O,0.0
+CC(C)C[C@@H](NC(=O)CNc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)O[C@@H]1O,0.0
+O=C1NC(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2C1=O,0.0
+CC(C)C[C@H](NC(=O)CCOc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)O[C@@H]1O,0.0
+CC(C)C[C@H](NC(=O)CC(=O)c1cccc2ccccc12)C(=O)N[C@H]1CC(=O)O[C@@H]1O,0.0
+CC(C)C[C@H](NC(=O)CCSc1ccc2ccccc2c1)C(=O)N[C@H]1CC(=O)O[C@@H]1O,0.0
+CN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)ccc21,0.0
+Cc1ccccc1N1C(=O)c2c(C)nc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C1=O,0.0
+CC(=O)OCCN1C(=O)c2c(-c3ccccc3)nc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C1=O,0.0
+O=C1Nc2ccc(S(=O)(=O)N3CCC[C@H]3CSc3ccccc3)cc2C1=O,0.0
+CC(C)C[C@H](NC(=O)CCOc1ccc2ccccc2c1)C(=O)N[C@H]1CC(=O)O[C@@H]1O,0.0
+O=C1C2=[NH+]CC3(CCC3)CN2c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21,0.0
+CC(C)C[C@H](NC(=O)COc1ccc(Cc2ccccc2)cc1)C(=O)N[C@H]1CC(=O)O[C@@H]1O,0.0
+CC(C)C[C@H](NC(=O)COc1ccc2c(c1)CCCC2)C(=O)N[C@H]1CC(=O)O[C@@H]1O,0.0
+O=C1C2=[NH+]CC3(CCCCC3)CN2c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21,0.0
+CC(C)C[C@H](NC(=O)COc1ccc(-c2ccccc2)cc1)C(=O)N[C@H]1CC(=O)O[C@@H]1O,0.0
+O=C1C(=O)N(Cc2ccc(F)nc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21,0.0
+COC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4,0.0
+Cn1ccc2ccc3c4[nH]c5c(CC[NH2+][C@H]6CC[C@H](O)CC6)cccc5c4c4c(c3c21)C(=O)NC4=O,0.0
+O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCOCCOCCn1cc2c2ccccc21,0.0
+Cn1ccc2ccc3c4[nH]c5cc(OCc6ccccc6)ccc5c4c4c(c3c21)C(=O)NC4=O,0.0
+COc1ccc(-c2[nH]nc3c2C(=O)c2c(NC(=O)NNC(=O)c4ccc5ccccc5c4)cccc2-3)cc1,0.0
+COc1ccc(-c2[nH]nc3c2C(=O)c2c(NC(=O)NNC(=O)c4ccccc4O)cccc2-3)cc1,0.0
+Cn1ccc2ccc3c4[nH]c5c(CC[N@H+]6CC[C@H](C(N)=O)CC6)cccc5c4c4c(c3c21)C(=O)NC4=O,0.0
+[NH3+][C@H](CNc1nnc(-c2ccc3cnccc3c2)o1)Cc1ccc(C(F)(F)F)cc1,0.0
+Cc1cnc(Nc2cccc3c2OC(F)(F)O3)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1,0.0
+[NH3+][C@H](CCc1cc(-c2ccc3cnccc3c2)no1)Cc1ccc(C(F)(F)F)cc1,0.0
+[NH3+][C@H](CNc1cc(-c2ccc3cnccc3c2)no1)Cc1ccc(C(F)(F)F)cc1,0.0
+COc1ccc(-c2[nH]nc3c2C(=O)c2c(NC(=O)NNC(=O)Nc4ccccc4)cccc2-3)cc1,0.0
+Cc1cnc(Nc2cccc3c2CCC3)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1,0.0
+COc1ccc(-c2[nH]nc3c2C(=O)c2c(NC(=O)NNC(=O)CCc4ccc(O)cc4)cccc2-3)cc1,0.0
+Cc1cnc(Nc2cccc3c2CCCC3)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1,0.0
+NNC(=O)CSc1nnc(Cc2csc(NC(=O)c3ccccc3)n2)n1NC(=O)c1ccc(Cl)cc1,0.0
+Cc1cnc(Nc2cccc3c2OCCO3)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1,0.0
+[NH3+][C@H](CNc1nnc(-c2ccc3[nH]nc(-c4ccccc4)c3c2)s1)Cc1cccc(C(F)(F)F)c1,0.0
+O=C1NC(=O)c2c1c1c3ccccc3ccc1c1[nH]c3ccccc3c21,0.0
+O=C1NC(=O)c2c1c1c3ccc(F)cc3[nH]c1c1c2c2cccc3c2n1CC[NH2+]C3,0.0
+Cc1cc(CNC(=O)c2nn(C)c3c2CCc2cnc(Nc4ccc(N5CC[NH+](C)CC5)cc4)nc2-3)ccn1,0.0
+[NH3+][C@H](CNc1ncc(-c2ccc3[nH]c(=O)oc3c2)s1)Cc1ccc(C(F)(F)F)cc1,0.0
+[NH3+][C@H](CNc1ncc(-c2ccc3cnccc3c2)s1)Cc1ccc(C(F)(F)F)cc1,0.0
+Nn1nnc2ccc(-c3cnc(NC[C@@H]([NH3+])Cc4ccc(C(F)(F)F)cc4)s3)cc21,0.0
+[NH3+][C@H](CNc1ncc(-c2ccc3cncnc3c2)s1)Cc1ccc(C(F)(F)F)cc1,0.0
+[NH3+][C@H](CNc1ncc(-c2ccc3c(c2)CC(=O)N3)s1)Cc1ccc(C(F)(F)F)cc1,0.0
+O=C(Cc1cccc2ccccc12)Nc1n[nH]c2ccc(N3CCCS3(=O)=O)cc12,0.0
+Cn1ccc2ccc3c(c4c(c5c6cccc7c6n(c35)C[C@@H](CO)C7)C(=O)NC4=O)c21,0.0
+COc1ccc2c3c4c(c5c(ccc6ccn(C)c65)c3n(CCC[N@H+]3CC[C@H](O)CC3)c2c1)C(=O)NC4=O,0.0
+COc1ccc(-c2[nH]nc3c2C(=O)c2c(NC(=O)NNC(=O)Cc4ccccc4)cccc2-3)cc1,0.0
+[NH3+][C@H]1CC[C@H](Nc2cc(Nc3ccc(S(=O)(=O)c4ccccc4)cc3)n3ncnc3n2)CC1,0.0
+Cn1ccc2ccc3c4[nH]c5c(CC[N@@H+]6CCC[C@H]6CO)cccc5c4c4c(c3c21)C(=O)NC4=O,0.0
+[NH3+][C@H](CNc1nnc(-c2ccc3[nH]nc(C4CC4)c3c2)s1)Cc1ccc(C(F)(F)F)cc1,0.0
+Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3Cc3ccccc3)ncc1CC2,0.0
+O=C1/C(=C/c2cc(O)c(O)c([N+](=O)[O-])c2)CC/C1=C\c1cc(O)c(O)c([N+](=O)[O-])c1,0.0
+O=C(NCCCNC(=O)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1,0.0
+O=C(OCc1ccccc1)c1sc2c([N+](=O)[O-])c([O-])c(O)cc2c1Cl,0.0
+O=C(N[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2)c1cc(O)c(O)c(Cl)c1,0.0
+O=C(/C=C/c1cc(O)c(O)c([N+](=O)[O-])c1)c1ccccc1,0.0
+O=C(N[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2)c1cc(O)c(O)c([N+](=O)[O-])c1,0.0
+COc1cc(C(=O)/C=C/c2cc(O)c(O)c([N+](=O)[O-])c2)cc(OC)c1OC,0.0
+O=C(CCCc1ccccc1)c1ccc(O)c(O)c1[N+](=O)[O-],0.0
+O=C(Cc1ccccc1)c1cc(O)c([O-])c([N+](=O)[O-])c1,0.0
+CC(C)[C@@H](N)C(=O)OCOC(=O)c1sc2c([N+](=O)[O-])c([O-])c(O)cc2c1Cl,0.0
+CC(C)C(=O)OCOC(=O)c1sc2c([N+](=O)[O-])c([O-])c(O)cc2c1Cl,0.0
+O=C(OCc1coc(=O)o1)c1sc2c([N+](=O)[O-])c([O-])c(O)cc2c1Cl,0.0
+CCCC(=O)O[C@H](C)OC(=O)c1sc2c([N+](=O)[O-])c([O-])c(O)cc2c1Cl,0.0
+CC(C)C(=O)O[C@H](C)OC(=O)c1sc2c([N+](=O)[O-])c([O-])c(O)cc2c1Cl,0.0
+O=C(Cc1ccccc1)c1ccc(O)c(O)c1[N+](=O)[O-],0.0
+CCCC(=O)OCOC(=O)c1sc2c([N+](=O)[O-])c([O-])c(O)cc2c1Cl,0.0
+CC(=O)C(=Cc1cc(O)c(O)c([N+](=O)[O-])c1)C(C)=O,0.0
+O=C([O-])c1cc(O)c(O)c([N+](=O)[O-])c1,0.0
+CC(=O)/C(C)=C/c1cc(O)c(O)c([N+](=O)[O-])c1,0.0
+CN(C)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1,0.0
+CC(C)OC(=O)c1sc2c([N+](=O)[O-])c([O-])c(O)cc2c1Cl,0.0
+CCCOC(=O)c1sc2c([N+](=O)[O-])c([O-])c(O)cc2c1Cl,0.0
+CCCCOC(=O)c1sc2c([N+](=O)[O-])c([O-])c(O)cc2c1Cl,0.0
+CC(=O)c1cc(O)c([O-])c([N+](=O)[O-])c1,0.0
+CCCNC(=O)c1cc(O)c(O)c(O)c1,0.0
+O=C([O-])CCCCc1cc(O)c(O)c([N+](=O)[O-])c1,0.0
+COC(=O)c1sc2c([N+](=O)[O-])c([O-])c(O)cc2c1Cl,0.0
+CCOC(=O)/C(C#N)=C/c1cc(O)c([O-])c([N+](=O)[O-])c1,0.0
+O=Cc1cc(O)c([O-])c([N+](=O)[O-])c1,0.0
+N#CC(C#N)=Cc1cc(O)c([O-])c([N+](=O)[O-])c1,0.0
+N#Cc1cc(C=O)cc(O)c1[O-],0.0
+O=[N+]([O-])c1cc(CO)cc(O)c1O,0.0
+O=[N+]([O-])c1cc(Cl)cc(O)c1O,0.0
+O=C(NCc1cccc2ccccc12)c1cc(-c2ccncc2)nc2ccccc12,0.0
+Cc1oc(-c2ccc(Cl)cc2)nc1CCOc1cccc(C[C@@H]2C(=O)N(c3ccc(C(C)(C)C)cc3)[C@@H]2C(=O)[O-])c1,0.0
+CC1=NC(c2ccccc2)=N[C@H](c2ccc(F)cc2)/C1=C(\[O-])Nc1ccc2[nH]ncc2c1,0.0
+Nc1ncc(NC(=O)c2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2Cl)cc1Cl,0.0
+Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12,0.0
+O=S(=O)([N-]c1ccc2c(c1)CC[N@@H+](Cc1ccn[nH]1)CC2)c1ccc(-c2ccccn2)s1,0.0
+O=C(Nc1ccc2ccccc2c1)c1cc(-c2ccncc2)nc2ccc(Br)cc12,0.0
+Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(N[C@H](CO)Cc4ccccc4)cc[nH]c3=O)nc12,0.0
+Cc1c2ccc(N(C)c3cc[nH+]c(Nc4cccc(S(N)(=O)=O)c4)n3)cc2nn1Cc1ccccc1,0.0
+[NH3+]Cc1ccc(F)c(C2CCN(C(=O)c3cccc(-c4nc(-c5cccs5)no4)c3)CC2)c1,0.0
+Cc1ccc(OC(=O)N(CC(=O)[O-])Cc2cccc(OCc3nc(-c4cccc(Cl)c4)oc3C)c2)cc1,0.0
+Cc1oc(-c2ccccc2)nc1CCOc1cccc(C[C@@H]2C(=O)N(c3ccc(C(C)(C)C)cc3)[C@@H]2C(=O)[O-])c1,0.0
+CCn1cc(-c2ccnc3[nH]ccc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1,0.0
+CC(C)(C)c1ccc(S(=O)(=O)N2Cc3ccccc3N(Cc3c[nH]c[nH+]3)[C@@H](CCc3ccccc3)C2)cc1,0.0
+CC(C)(C)C(=O)[C@H](Cc1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1,0.0
+C[C@@H](Oc1cc(-n2cnc3cc(-c4ccnc(N)n4)ccc32)sc1C(N)=O)c1ccccc1C(F)(F)F,0.0
+Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@H](C(=O)[O-])C2CCCCC2)c(C)c1,0.0
+CC(=O)[C@H](Cc1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1,0.0
+Cc1n[nH]c2ccc(-c3cc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)cc12,0.0
+CC(C)(c1cc(-c2cccc(-c3cccc(S(C)(=O)=O)c3)c2)c2ncccc2c1)S(C)(=O)=O,0.0
+CC[C@@H](OCc1ccccc1)[C@H](NC(=O)c1cc2ccccc2cc1NC(=O)Nc1c(C)cc(C)cc1C)C(=O)[O-],0.0
+Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCc4ccccn4)cc[nH]c3=O)nc12,0.0
+O=C(CCc1ccc2c(ccc3[nH]ncc32)c1)Nc1ccccc1C(=O)[O-],0.0
+C[C@@H](Oc1cc(-n2cnc3cc(-c4cnn(CCN5CC[NH+](C)CC5)c4)ccc32)sc1C(N)=O)c1ccccc1Cl,0.0
+CC(C)(c1cc(-c2cccc(-c3ccncc3)c2)c2ncccc2c1)S(C)(=O)=O,0.0
+CCn1cc(-c2ccnc3[nH]ccc23)c(-c2cccc(NC(=O)Nc3cccc(OC)c3)c2)n1,0.0
+C[C@@H](Oc1cc(-n2cnc3cc(-c4cc[nH+]c(NCCO)c4)ccc32)sc1C(N)=O)c1ccccc1Cl,0.0
+CC(C)Cn1c(=O)n(C)c(=O)c2c(S(=O)(=O)N3CC[C@@H](O)C3)c(Cc3ccccc3C(F)(F)F)sc21,0.0
+CC(C)(C)Sc1c(CC(C)(C)C(=O)[O-])n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12,0.0
+CC(C)Cn1c(=O)n(C)c(=O)c2c(S(=O)(=O)[C@@H]3CC[C@H](O)C3)c(Cc3ccccc3C(F)(F)F)sc21,0.0
+CC(C)(c1cc(-c2cccc(-c3cccnc3)c2)c2ncccc2c1)S(C)(=O)=O,0.0
+CC(C)(c1cc(-c2cccc(-c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1)S(C)(=O)=O,0.0
+Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@H](C(=O)[O-])[C@@H](CC(C)C)OCc2ccccc2)c(C)c1,0.0
+O=C(CCc1ccc(-c2ccc(O)cc2Cl)cc1)Nc1ccccc1C(=O)[O-],0.0
+C[C@@H](Oc1cc(-n2cnc3cc(-c4ccncc4)ccc32)sc1C(N)=O)c1ccccc1Cl,0.0
+CC(C)(c1cc(-c2cccc(/C=C(/c3ccc(S(C)(=O)=O)cc3)c3ncno3)c2)c2ncccc2c1)S(C)(=O)=O,0.0
+CC(C)(C)Sc1c(CC(C)(C)C(=O)[O-])n(Cc2ccc(-c3cccnc3)cc2)c2ccc(OCc3ccccn3)cc12,0.0
+Cc1cc(N2CCC([NH+]3CCN(C)CC3)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12,0.0
+O=c1c(-c2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,0.0
+Cc1cc(N2CCC3(CC2)OCCO3)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12,0.0
+Cc1cc(N2CCC(NC(=O)C3CC3)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12,0.0
+CC1=NC(c2ccccc2)=N[C@H](c2ccc(F)cc2)/C1=C(\[O-])Nc1ccc2[nH]ncc2c1,0.0
+Cc1cc(N2CCC(O)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12,0.0
+Cc1cc(C)n(C[C@@H](NC(=O)N[C@H]2CC[N@H+](Cc3ccn(-c4ccc(C(F)(F)F)cc4)c3)CC2)c2ccccc2)n1,0.0
+NC(=O)c1cccc2c1c1ncnc(N3CC[NH+](CCc4ccc(F)c(F)c4)CC3)c1n2Cc1ccncc1,0.0
+Cc1c[nH+]c(-c2cc(C)c3nc(-c4c(NC[C@@H](O)c5cccc(Cl)c5)cc[nH]c4=O)[nH]c3c2)[nH]1,0.0
+Cc1n[nH]c2ccc(-c3cc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)nc12,0.0
+Cn1c[nH+]cc1[C@@](N)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc3ccccc13)cc(=O)n2C,0.0
+Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12,0.0
+O=C(N[C@@H](Cn1cncn1)c1ccccc1)N[C@H]1CC[N@H+](Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1,0.0
+Cc1n[nH]c2cnc(-c3cc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)cc12,0.0
+Cc1cc(N2CCC([NH+]3CCCC3)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12,0.0
+N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)N1CC[C@@H]([NH2+]CCc3cncn3C2)C1=O,0.0
+N#Cc1ccc2cc1Oc1cccc(c1)-c1ccccc1N1CC[C@@H](NCc3c[nH+]cn3C2)C1=O,0.0
+Cn1c2cccc(C(N)=O)c2c2ncnc(N3CC[NH+](CCc4ccc(F)c(F)c4)CC3)c21,0.0
+CCc1[nH+]c(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)[C@](C)(c1cccc(C(F)(F)F)c1)O2,0.0
+Cc1n[nH]c2ccc(-c3cc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)cc12,0.0
+Cc1n[nH]c2ncc(-c3cc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)nc12,0.0
+Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(-c5cccnc5)c[nH+]c(N)c34)cc2)c1,0.0
+Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12,0.0
+Cc1cccc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12,0.0
+Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCc4ccccn4)cc[nH]c3=O)nc12,0.0
+CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CC[C@@H](O)C3)c(Cc3cncc4ccccc34)sc21,0.0
+Nc1nccc(Oc2ccc(NC(=O)NC(=O)Cc3ccc(F)cc3)cc2F)c1C#CCO,0.0
+C[C@@H](Oc1cc(-n2cnc3cc(-c4cnn(CCN5CC[NH+](C)CC5)c4)ccc32)sc1C(N)=O)c1ccccc1Cl,0.0
+COc1ccc(N2C(=O)[C@@H](Cc3cccc(OCCc4nc(-c5ccccc5)oc4C)c3)[C@H]2C(=O)[O-])cc1,0.0
+CC(C)(C)Sc1c(CC(C)(C)C(=O)[O-])n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12,0.0
+CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc([C@H]4CC[N@H+](C)CC4)cc3)ncc2c1=O,0.0
+CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CC[N@@H+]4CCNC(=O)C4)cc3)ncc2c1=O,0.0
+NC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3cccc(C(=O)N4CCCCC4)c3)ncc2c1=O,0.0
+CCc1ccc(-n2cc(C(=O)NOC)c(=O)c3cnc(Nc4ccc([C@H]5CC[N@H+](C)CC5)cc4)nc32)cc1,0.0
+CC[N@@H+]1CCC[C@@](O)(c2cccc(Nc3ncc4c(=O)c(C(=O)NOC)cn(-c5ccc6c(c5)CCC6)c4n3)c2)C1,0.0
+NC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(C[C@H]4COC(=O)N4)cc3)ncc2c1=O,0.0
+CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCN4CCOCC4)cc3)ncc2c1=O,0.0
+CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCN4CCC(F)(F)CC4)cc3)ncc2c1=O,0.0
+C[NH+]1CCN(Cc2ccc(Nc3ncc4c(=O)c(C(N)=O)cn(-c5ccc6c(c5)CCC6)c4n3)cc2)CC1,0.0
+Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2ccc(N3CC[NH+](C)CC3)cc2)nc1,0.0
+CC[N@@H+]1CCC[C@@](O)(c2cccc(Nc3ncc4c(=O)c(C(=O)NOC)cn(-c5cnc6c(c5)CCC6)c4n3)c2)C1,0.0
+CCONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCN4CC[NH+](C)CC4)cc3)ncc2c1=O,0.0
+NC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CN4CCOCC4)cc3)ncc2c1=O,0.0
+C[NH+]1CCN(c2cccc(Nc3ncc4c(=O)c(C(N)=O)cn(-c5ccc6c(c5)CCC6)c4n3)c2)CC1,0.0
+Cc1ccc(NC(=O)c2cccc(N(C)S(C)(=O)=O)c2)cc1NC(=O)c1ccc2ncccc2c1,0.0
+CC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)c3cc4ccccc4cn3)cc2)no1,0.0
+NC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(N4CC[NH2+]CC4)cc3)ncc2c1=O,0.0
+C[NH+]1CCN(c2ccc(Nc3cc4c(cn3)c(=O)c(C(N)=O)cn4-c3ccc4c(c3)CCC4)cc2)CC1,0.0
+C[NH+]1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccccc5)c4)n[nH]c2-3)CC1,0.0
+CONC(=O)c1cn(C2CCC(C)(C)CC2)c2nc(Nc3ccc([C@H]4CC[N@H+](C)CC4)cc3)ncc2c1=O,0.0
+O=C(Nc1cccc(-c2cncc3ccccc23)c1)c1ccccc1NCc1ccncc1,0.0
+O=C(Nc1ccc(Cl)c(C(=O)Nc2cnc(C3CC3)s2)c1)c1cccc(C(F)(F)F)c1,0.0
+Cc1nnc(-c2ccc(-c3cc(C(=O)Nc4cccc(N5CCOCC5)c4)ccc3C)c(C)c2)o1,0.0
+CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1,0.0
+C[NH+]1CCN(c2ccc(Nc3ncc4c(=O)c(C(N)=O)cn(-c5ccccc5)c4n3)cc2)CC1,0.0
+C[NH+]1CCN(CC(=O)Nc2cccc3c2Cc2c-3n[nH]c2-c2csc(C#CCOc3ccccc3)c2)CC1,0.0
+CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(OC)nc3)ncc2c1=O,0.0
+Cc1ccc(NC(=O)c2ccc(CN3CC[NH+](C)CC3)cc2)cc1-c1ccc2ccncc2c1,0.0
+Cc1cccc(C)c1/C=C/n1cnc2c(Nc3ccc(P(C)(C)=O)cc3)ncnc21,0.0
+Cc1ccc(NC(=O)c2ccc(CN3CC[NH+](C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,0.0
+Cc1ccc(Nc2c(C(N)=O)cnc3cc(-c4ccc(S(C)(=O)=O)cc4)ccc23)cc1C,0.0
+Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH+][nH]c(N)c34)cc2)c1,0.0
+Cc1ccc(NC(=O)c2ccc(CN3CC[NH+](C)CC3)cc2)cc1-c1ccc2c(N)noc2c1,0.0
+Cc1cccc(NC(=O)Nc2ccc(-c3cnc4c(-c5cnn(C)c5)ccn4c3N)cc2)c1,0.0
+Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21,0.0
+Cc1ccc(Nc2nc(N(C)c3ccc4c(C)n(C)nc4c3)cc[nH+]2)cc1S(N)(=O)=O,0.0
+O=C(Nc1ccc(Cl)c(C(=O)Nc2cccnc2)c1)c1ccc(Cl)c(Cl)c1,0.0
+Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)c1cccnc1,0.0
+CC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)c3ncccc3[O-])cc2)no1,0.0
+Cc1ccc(NC(=O)c2ccc(CN3CC[NH+](C)CC3)cc2)cc1-c1ccc(-c2csc(N)n2)cc1,0.0
+Nc1n[nH]c2nccc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12,0.0
+NC(=O)c1cnc2cc(-c3ccc(C(=O)C4CC4)cc3)ccc2c1Nc1ccccc1,0.0
+CO[C@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O,0.0
+COc1cc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(C(N)=O)s3)c2cc1OC,0.0
+COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCC[NH+]1CCCCC1,0.0
+O=C(NO)[C@H](NCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12,0.0
+O=C(CN1Cc2c(Cl)cccc2N(CCCc2ccccc2)S1(=O)=O)NO,0.0
+CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)c1cc(F)c(F)cc1N1CCC[C@H]1CO,0.0
+CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)c1ccc(N2CC[NH+](CCN3CCOCC3)CC2)cc1,0.0
+CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)c1ccc(N2CCC(O)CC2)c(F)c1,0.0
+O=C(C[C@H]1Sc2ccccc2N(CC(=O)Nc2cc(F)ccc2F)C1=O)NO,0.0
+CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)c1ccc(N2CCC[C@H]2CO)cc1,0.0
+CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)c1cc2ccccc2o1,0.0
+CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)c1ccc(N2CCC[C@H]2CO)c(F)c1,0.0
+O=C(NO)[C@H](NCc1cccc(C(F)(F)F)c1)c1ccccc1F,0.0
+CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)c1cc(F)c(F)cc1N1CCC(O)CC1,0.0
+CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)c1ccc(F)cc1,0.0
+CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)c1ccc(N2CCC(O)CC2)cc1,0.0
+CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)c1cc(F)c(F)cc1N1CCN(CCO)CC1,0.0
+CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N1CCC(Cc2ccccc2)CC1)C(C)(C)C,0.0
+CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)c1ccc(N2CCN(CCO)CC2)cc1,0.0
+CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)c1cc(F)c(F)cc1N1CCOCC1,0.0
+O=C(C[C@@H]1Sc2ccccc2N(CCc2ccccc2)C1=O)NO,0.0
+CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N(CCc1ccccc1)Cc1ccccc1)C(C)(C)C,0.0
+CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)c1ccc(N2CCN(CCO)CC2)c(F)c1,0.0
+O=C(CN1Cc2c(cccc2C(F)(F)F)NS1(=O)=O)NO,0.0
+CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)c1ccc(N2CCOCC2)c(F)c1,0.0
+O=CN(O)C[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1c1nc2ccccc2o1,0.0
+COc1cccc([C@@H](NCc2cccc(C(F)(F)F)c2)C(=O)NO)c1,0.0
+CCCC[C@H](CC(=O)NO)S(=O)(=O)c1ccc2ccccc2c1,0.0
+CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)c1ccc(N2CCOCC2)cc1,0.0
+CC(C)(C)[C@@H]1NC(=O)[C@@H](CN(O)C=O)CCCCCCCCCCCCCCNC1=O,0.0
+CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)c1ccc(O)cc1,0.0
+O=C(C[C@@H]1Sc2ccccc2N(Cc2ccccc2)C1=O)NO,0.0
+CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)c1ccc(N2CCN(CC[NH+]3CCCC3)CC2)cc1,0.0
+CC(C)(C)[C@@H]1NC(=O)[C@@H](CN(O)C=O)CCCCCCCCCCCNC1=O,0.0
+CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)c1ccccc1)C(C)(C)C,0.0
+CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)c1ccc(F)cc1)C(C)(C)C,0.0
+COc1ccc(C(=O)[C@@H](NC(=O)[C@H](CC2CCCC2)CN(O)C=O)C(C)(C)C)cc1,0.0
+O=C(C[C@H]1Sc2ccccc2N(CCC2CCCCC2)C1=O)NO,0.0
+[NH3+]CCCC[C@@H]1NC(=O)[C@@H](CN(O)C=O)CCCCCCCCCNC1=O,0.0
+O=C(CN1C(C(=O)c2ccccc2)=C([O-])c2ccccc2S1(=O)=O)c1ccc(-c2ccccc2)cc1,0.0
+C[C@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(NC(=O)N2CCOCC2)cc1Cl,0.0
+Cn1c(-c2ccccc2C(F)(F)F)nnc1[C@]12CC[C@](c3nc(-c4ccc([C@@H](O)C(F)(F)F)cc4)no3)(CC1)CC2,0.0
+C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(N2CCCCC2)c1,0.0
+Cn1c(-c2ccccc2C(F)(F)F)nnc1[C@]12CC[C@](c3n[nH]c(-c4ccc(F)cc4)n3)(CC1)CC2,0.0
+NC(=O)[C@]12C[C@@H]3C[C@H](C1)[C@@H](NC(=O)C1(N4CCN(c5ccc(C(F)(F)F)cn5)CC4)CCC1)[C@@H](C3)C2,0.0
+Cn1c(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1,0.0
+Cn1c(-c2ccccc2C(F)(F)F)nnc1[C@]12CC[C@](c3noc(-c4ccc(F)cc4)n3)(CC1)CC2,0.0
+Cn1cc(-c2noc([C@]34CC[C@](c5nnc(-c6ccccc6C(F)(F)F)n5C)(CC3)CC4)n2)ccc1=O,0.0
+Cn1c(-c2ccccc2C(F)(F)F)nnc1[C@]12CC[C@](c3nnc(-c4ccc(F)cc4)o3)(CC1)CC2,0.0
+O=C(c1ccc2ccoc2c1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,0.0
+O=C(N[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@@](C(=O)[O-])(C3)C2)C1(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CCCC1,0.0
+C[C@H](NC1=NC(=O)[C@](C)(c2ccc(C(=O)N3CCCC3)cc2)S1)c1ccc(F)cc1,0.0
+Cc1ccc(C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1C,0.0
+CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@@](C(=O)NCc1ccc(C(=O)[O-])cc1)(C3)C2,0.0
+C[C@H](NC1=NC(=O)[C@](C)(c2ccc(C(=O)NC3CCCC3)cc2)S1)c1ccc(F)cc1,0.0
+C[C@H]1CN(CC(F)(F)c2cccnc2)CCN1S(=O)(=O)c1ccc([C@@](C)(O)C(F)(F)F)cc1,0.0
+O=C(Nc1cccc(C(=O)N2CCC[C@@H]3CCCC[C@H]32)c1)c1ccccc1,0.0
+C[C@H]1CN(CC2(c3ccc(C(N)=O)cc3)CC2)CCN1S(=O)(=O)c1ccc([C@@](C)(O)C(F)(F)F)cc1,0.0
+C[C@H]1CN(CC2(c3cccnc3)CC2)CCN1S(=O)(=O)c1ccc([C@@](C)(O)C(F)(F)F)cc1,0.0
+C[C@H]1CN(CC(F)(F)c2ccncc2)CCN1S(=O)(=O)c1ccc([C@@](C)(O)C(F)(F)F)cc1,0.0
+NC(=O)[C@]12C[C@@H]3C[C@H](C1)[C@@H](NC(=O)[C@@H](C1CC1)N1CCN(c4ccc(C(F)(F)F)cn4)CC1)[C@@H](C3)C2,0.0
+C[C@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(-c2nnn[n-]2)cc1,0.0
+COc1ccc(-c2noc([C@]34CC[C@](c5nnc(-c6ccccc6C(F)(F)F)n5C)(CC3)CC4)n2)cn1,0.0
+C[C@H]1CN(CC2(c3ccncc3)CCC2)CCN1S(=O)(=O)c1ccc([C@@](C)(O)C(F)(F)F)cc1,0.0
+Cn1c(-c2ccc(-c3ccccn3)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1,0.0
+C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(-n2cnnc2)c1,0.0
+[NH3+][C@H]1CN(c2ccc3nnc(-c4ccc(F)cc4)n3n2)CC[C@@H]1c1cc(F)c(F)cc1F,0.0
+Cc1nc2ccc(N3CC[C@H](c4cc(F)c(F)cc4F)[C@@H]([NH3+])C3)nc2c(=O)[nH]1,0.0
+CS(=O)(=O)c1cccc(-c2cc(N3C[C@H]([NH3+])[C@@H](c4cc(F)c(F)cc4F)CC3=O)ncn2)c1,0.0
+Cc1cc(=O)n2nc(N3CC[C@H](c4cc(F)c(F)cc4F)[C@@H]([NH3+])C3)ccc2n1,0.0
+[NH3+][C@H]1CN(c2cc(N3CCCCC3)ncn2)C(=O)C[C@@H]1c1cc(F)c(F)cc1F,0.0
+CS(=O)(=O)c1cccc(-c2ncnc(N3C[C@H]([NH3+])[C@H](c4cc(F)c(F)cc4F)C3)n2)c1,0.0
+[NH3+][C@H](Cc1cc(F)c(F)cc1F)C1CCN(C(=O)c2cc3ccccc3cn2)CC1,0.0
+[NH3+][C@H]1CN(c2cc(N3CCC(F)(F)C3)ncn2)C(=O)C[C@@H]1c1cc(F)c(F)cc1F,0.0
+[NH3+][C@@H](CC(=O)N1CCC[C@H]1c1nc(-c2ncc(F)cc2F)no1)Cc1cc(F)c(F)cc1F,0.0
+[NH3+][C@H]1CN(c2ccc3ncnc(C4CC4)c3n2)CC[C@@H]1c1cc(F)c(F)cc1F,0.0
+[NH3+][C@H]1CN(c2cc(-c3cccc(C(=O)[O-])c3)ncn2)C[C@H]1c1cc(F)c(F)cc1F,0.0
+CS(=O)(=O)c1cccc(-c2ncnc(N3C[C@H]([NH3+])[C@@H](c4cc(F)c(F)cc4F)CC3=O)n2)c1,0.0
+O=C([C@@H]1C[C@H](N2CCN(c3nc4cccnc4o3)CC2)C[NH2+]1)N1CCC(F)(F)C1,0.0
+[NH3+][C@H]1CN(c2ccc3nc(C(F)(F)F)nn3n2)CC[C@@H]1c1cc(F)c(F)cc1F,0.0
+[NH3+][C@@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2[C@H]1Cc1ccc(C(F)(F)F)cc1)Cc1cc(F)c(F)cc1F,0.0
+[NH3+][C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)[C@H]1Cc1ccc(F)cc1)Cc1cc(F)c(F)cc1F,0.0
+Cn1c(C(F)(F)F)nc2c1CCN(C(=O)C[C@H]([NH3+])Cc1cc(F)c(F)cc1F)[C@@H]2Cc1ccc(F)cc1,0.0
+[NH3+][C@H]1CN(c2cnc3ccccc3n2)CC[C@@H]1c1cc(F)c(F)cc1F,0.0
+[NH3+][C@H]1CN(c2ccc3ccccc3[nH+]2)CC[C@@H]1c1cc(F)c(F)cc1F,0.0
+[NH3+][C@@H](CC(=O)N1CCn2c(nnc2-c2ccc(F)cc2F)C1)Cc1cc(F)ccc1F,0.0
+[NH3+][C@H]1CN(c2ccc3nc(C(F)(F)F)cn3n2)CC[C@@H]1c1cc(F)c(F)cc1F,0.0
+[NH3+][C@H](C(=O)N1CCCC1)[C@H]1CC[C@H](NC(=O)c2cccc3ccccc23)CC1,0.0
+[NH3+][C@H]1CN(CCc2ccc3c(c2)OCO3)C(=O)C[C@@H]1c1cc(F)c(F)cc1F,0.0
+Cn1nc2ccc(N3CC[C@H](c4cc(F)c(F)cc4F)[C@@H]([NH3+])C3)nn2c1=O,0.0
+[NH3+][C@H]1CN(c2ccc3nc(=O)ccn3n2)CC[C@@H]1c1cc(F)c(F)cc1F,0.0
+O=C([C@@H]1C[C@H](N2CCN(c3nc4ccccc4o3)CC2)C[NH2+]1)N1CCC(F)(F)C1,0.0
+[NH3+][C@H]1CN(c2cnc3nccnc3n2)CC[C@@H]1c1cc(F)c(F)cc1F,0.0
+CCc1nnc2ccc(N3CC[C@H](c4cc(F)c(F)cc4F)[C@@H]([NH3+])C3)nn12,0.0
+[NH3+][C@@H](CC(=O)N1CCC[C@H]1c1nc(-c2ncccn2)no1)Cc1cc(F)c(F)cc1F,0.0
+[NH3+][C@H](C(=O)N1CCSC1)[C@H]1CC[C@H](NC(=O)c2cccc3ccccc23)C1,0.0
+NC(=O)c1cccc(NC(=O)C2=CC[C@H](c3cc(F)c(F)c(F)c3)[C@@H]([NH3+])C2)c1,0.0
+[NH3+][C@H](Cc1cc(F)c(F)cc1F)C1CCN(C(=O)c2cnc3ncccn23)CC1,0.0
+[NH3+][C@H](C(=O)N1CCCC1)[C@H]1CC[C@H](NC(=O)c2cncc3ccccc23)CC1,0.0
+COc1ccc(-c2cc(N3C[C@H](c4cc(F)c(F)cc4F)[C@@H]([NH3+])C3)ncn2)cn1,0.0
+C[C@@H]1C(=O)N(CCOCc2ccccc2)CCCN1C(=O)C[C@H]([NH3+])Cc1cc(F)c(F)cc1F,0.0
+O=C(NCCCC[NH+]1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1)c1ccc2ccccc2c1,0.0
+O=C(NCCCC[N@@H+]1CCC2=C(CCc3ccccc32)C1)c1ccc2ccccc2c1,0.0
+O=C(NCCCC[NH+]1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1)c1ccc2ccccc2c1,0.0
+O=C(NCCCC[NH+]1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1)c1ccc2ccccc2c1,0.0
+O=C1c2ccccc2C(=O)N1CCCC[N@@H+]1CC[C@@H]2[C@H](C1)c1cc(F)ccc1N2c1ccc(F)cc1,0.0
+c1ccc(-c2cc(CCCC[NH+]3CCN(C(c4ccccc4)c4ccccc4)CC3)on2)cc1,0.0
+O=C(NCCCC[N@@H+]1CC[C@@H]2[C@H](C1)c1cc(F)ccc1N2c1ccc(F)cc1)c1ccccc1,0.0
+COc1ccccc1N1CCN(C/C=C/CNC(=O)c2ccc3c(c2)Cc2ccccc2-3)CC1,0.0
+Cc1[nH]c2ccccc2c1CCC[N@H+]1CC[C@H](c2noc3cc(F)ccc32)CC1,0.0
+COc1ccc2c(c1)CC[C@H]1C[N@H+](CC[C@H]3CC[C@H](NC(=O)c4ccc5ccccc5c4)CC3)CCN21,0.0
+O=C(NCCCC[N@@H+]1CCN2c3ccccc3CC[C@@H]2C1)c1ccc(-c2ccccc2)cc1,0.0
+CN1CCc2c(sc3ncn(CCN4CCN(c5cc[nH+]c6ccccc56)CC4)c(=O)c23)C1,0.0
+COc1cccc2c1N1CC[N@@H+](CCCCNC(=O)c3ccc4ccccc4c3)C[C@@H]1CC2,0.0
+CC(C)(C)c1nc(N2CC[NH+](CCCCn3ccc(-c4ccccc4)nc3=O)CC2)cc(C(F)(F)F)n1,0.0
+O=C(NCCCCCC[N@@H+]1CC[C@@H]2[C@H](C1)c1cc(F)ccc1N2c1ccc(F)cc1)c1ccccc1,0.0
+COc1ccc2c(c1)CC[C@H]1C[N@H+](CC[C@H]3CC[C@H](NC(=O)c4ccc5ncccc5c4)CC3)CCN21,0.0
+N#Cc1cc(N2CC[NH+](CC[C@H]3CC[C@H](NS(=O)(=O)c4ccc5c(c4)CCC(=O)N5)CC3)CC2)cc(C(F)(F)F)c1,0.0
+O=c1[nH]c2ccccc2n1CCC[N@H+]1CC[C@H](c2noc3cc(F)ccc32)CC1,0.0
+O=C(NCCCC[NH+]1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2ccccc2c1,0.0
+CC(C)(C)c1nc(N2CC[NH+](CCCCn3ccc(-c4ccccc4)cc3=O)CC2)cc(C(F)(F)F)n1,0.0
+COc1ccccc1N1CC[NH+](CCCCNC(=O)c2ccc3c(c2)Cc2ccccc2-3)CC1,0.0
+O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cnc2ccccc2n1,0.0
+CCC[N@H+](CCN1CCN(C(=O)c2c[nH]c3ccccc23)CC1)[C@@H]1CCc2c(O)cccc2C1,0.0
+O=C(NCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(C#Cc2ccccc2)cc1,0.0
+CC(C)(C)c1nc(N2CC[NH+](CCCCN3C(=O)CCCc4c(O)cccc43)CC2)cc(C(F)(F)F)n1,0.0
+CCC[N@H+](CCN1CCN(c2ccc3ccccc3c2)CC1)[C@@H]1CCc2ccc(O)cc2C1,0.0
+CCC[N@H+](CCN1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)[C@@H]1CCc2c(O)cccc2C1,0.0
+CCC[N@H+](CCN1CCN(C(=O)c2cnc3ccccc3c2)CC1)[C@@H]1CCc2c(O)cccc2C1,0.0
+O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2coc3ccccc23)CC1,0.0
+COc1ccccc1[C@H](c1ccccc1)N1CC[NH+](CCCCNC(=O)c2cc3ccccc3s2)CC1,0.0
+Cc1c(CNc2ccc3ccc4cccc5ccc2c3c45)cnc2[nH+]c(N)nc(N)c12,0.0
+Cc1c(CNc2ccc3c4c(cccc24)-c2ccccc2-3)cnc2[nH+]c(N)nc(N)c12,0.0
+O=C(/C=C/c1ccccc1)Nc1ccc2nc(SC/C=C/c3ccccc3)n(Cc3ccccc3)c(=O)c2c1,0.0
+Cc1c(CNc2ccc3c(c2)Cc2ccccc2-3)cnc2[nH+]c(N)nc(N)c12,0.0
+Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@H](CCC(=O)N[C@]45C[C@H]6C[C@H](C[C@H](C6)C4)C5)C(=O)[O-])cc3)cnc2n1,0.0
+Cc1c(C[NH2+]C2c3ccccc3-c3ccccc32)cnc2[nH+]c(N)nc(N)c12,0.0
+Nc1cc(N)c2nc(CCc3ccc(C(=O)N[C@H](CCCNC(=O)c4ccccc4C(=O)[O-])C(=O)[O-])cc3)cnc2c1,0.0
+Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(OCc5ccc(C(=O)[O-])cc5)ccc43)cnc2n1,0.0
+Cc1c(CNc2ccc(C(=O)N[C@H](CCCNC(=O)c3ccccc3C(=O)[O-])C(=O)[O-])cc2)cnc2[nH+]c(N)nc(N)c12,0.0
+Cc1c(CNc2c3ccccc3cc3ccccc23)cnc2[nH+]c(N)nc(N)c12,0.0
+CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(=O)NCc2ccccc2)C(=O)[O-])cc1,0.0
+CN(c1ccc2ccccc2c1)c1ccc2[nH+]c(N)nc(N)c2n1,0.0
+Cc1c(CCc2cccc3ccccc23)cnc2[nH+]c(N)nc(N)c12,0.0
+CN(Cc1ccc2[nH+]c(N)nc(N)c2n1)c1ccc2ccccc2c1,0.0
+CC1(C)[NH+]=C(N)N=C(N)N1c1cccc(COc2cccc(-c3ccccc3)c2)c1,0.0
+Nc1nc(N)c2cc(NCc3cccc4ccccc34)cnc2[nH+]1,0.0
+Nc1nc(N)c2nc(CN3c4ccccc4CCc4ccccc43)cnc2n1,0.0
+Nc1nc(N)c2nc(CSc3ccc4ccccc4c3)ccc2[nH+]1,0.0
+Cc1c(CSc2cccc3ccccc23)cnc2nc(N)nc(N)c12,0.0
+CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(=O)Nc2ccc3c(c2)OCO3)C(=O)[O-])cc1,0.0
+CC1(C)[NH+]=C(N)N=C(N)N1c1cccc(COc2ccc3ccccc3c2)c1,0.0
+Cc1ccc2nc(SC/C=C/c3ccccc3)n(Cc3ccccc3)c(=O)c2c1,0.0
+Cc1c(CNc2ccc3ccccc3c2)cnc2[nH+]c(N)nc(N)c12,0.0
+CCc1[nH+]c(N)nc(N)c1-c1ccc(Cl)c(/N=N\N(CCOC(C)=O)Cc2cccc3ccccc23)c1,0.0
+CCc1[nH+]c(N)nc(N)c1-c1ccc(N(C)Cc2ccc(C(=O)NC)cc2)c([N+](=O)[O-])c1,0.0
+CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCNC(=O)c2ccc(Cl)cc2)C(=O)[O-])cc1,0.0
+CCN(Cc1cccc2ccccc12)c1ccc2[nH+]c(N)nc(N)c2c1,0.0
+CCN(Cc1ccc2ccccc2c1)c1ccc2[nH+]c(N)nc(N)c2c1,0.0
+CC1(C)[NH+]=C(N)N=C(N)N1c1cccc(COc2cccc3ccccc23)c1,0.0
+COc1cc([C@H](C)C#Cc2c(N)nc(N)[nH+]c2C)ccc1-c1ccccc1C,0.0
+Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@H](CCCNC(=O)c4ccccc4C(=O)[O-])C(=O)[O-])cc3)ccc2[nH+]1,0.0
+Nc1nc(N)c2c(CSc3cccc4ccccc34)coc2[nH+]1,0.0
+Cc1c(CNc2cccc3ncccc23)cnc2[nH+]c(N)nc(N)c12,0.0
+Cc1cc(C(=O)N2CCOCC2)[nH]c1/C=C1\C(=O)Nc2ncnc(Nc3ccc4c(ccn4Cc4ccccc4)c3)c21,0.0
+Fc1cccc(COc2ccc(Nc3ncnc4sc(-c5ccc(C[NH2+]Cc6ccccc6)o5)cc34)cc2Cl)c1,0.0
+Nc1ncnc(Nc2ccc3c(cnn3Cc3cccc(F)c3)c2)c1/C=N/OCc1ccccc1,0.0
+COc1ccccc1Cc1nc2ccc(-c3nn([C@H]4CC[C@H](N5CC[NH2+]CC5)CC4)c4ncnc(N)c34)cc2[nH]1,0.0
+Cc1cc(C(=O)N2CCOCC2)[nH]c1/C=C1\C(=O)Nc2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c21,0.0
+O=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3cccc(N4CCOCC4)c3)n2)c1,0.0
+COc1ccccc1Cc1nc2ccc(-c3nn([C@H]4CC[C@H]([C@H]5CC[N@H+](C)CC5)CC4)c4ncnc(N)c34)cc2[nH]1,0.0
+NC(=O)[C@H]1CC[N@H+](Cc2ccc(-c3cc4ncnc(Nc5ccc6[nH]ccc6c5)c4s3)cc2)CC1,0.0
+O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c3s2)C1)N1CCOCC1,0.0
+CCC1=C2C([N-]c3ccc4c(cnn4Cc4ccccc4)c3)=NC=N[C@@H]2N=C1NC(=O)OC[C@@H]1CCC[NH2+]C1,0.0
+COc1ccccc1Cc1nc2ccc(-c3nn([C@H]4CC[C@H](N5CC[NH+](CC6CC6)CC5)CC4)c4ncnc(N)c34)cc2[nH]1,0.0
+O[C@H]1CC[N@H+](CCOc2n[nH]c3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c23)CC1,0.0
+CCC1=C2C([N-]c3ccc4c(cnn4Cc4ccccc4)c3)=NC=N[C@@H]2N=C1NC(=O)OCCC1CC[NH2+]CC1,0.0
+CCC1=C2C([N-]c3ccc4c(cnn4Cc4ccccc4)c3)=NC=N[C@@H]2N=C1NC(=O)OCC[NH+]1CCCCC1,0.0
+O=[S@]1CC[N@@H+](Cc2ccc(-c3ccc4ncnc(Nc5ccc(OCc6ccccc6)c(Cl)c5)c4c3)o2)CC1,0.0
+COc1ccc(/N=C/c2c(N)ncnc2Nc2ccc3c(cnn3Cc3cccc(F)c3)c2)cc1,0.0
+O=C(Oc1cccc2ccccc12)c1cc(NCc2cc(O)ccc2O)ccc1O,0.0
+CCC1=C2C([N-]c3ccc4c(cnn4Cc4ccccc4)c3)=NC=N[C@@H]2N=C1NC(=O)OC[C@@H]1CCCC[NH2+]1,0.0
+OCc1ccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)o1,0.0
+Cc1ccc(NC(=O)c2ccc(CN3CC[NH+](C)CC3)cc2)cc1-c1ccc2ccncc2c1,0.0
+O=C(/C=C/CN1CCC([NH+]2CCCCC2)CC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1,0.0
+Fc1cccc(COc2ccc(Nc3ncnc4nn5ccccc5c34)cc2Cl)c1,0.0
+Nc1nccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)n1,0.0
+c1cc(Nc2ccc3[nH]ccc3c2)c2sc(-c3ccc(CN4CCOCC4)cc3)cc2n1,0.0
+Nc1ncnc(Nc2ccc3c(cnn3Cc3cccc(F)c3)c2)c1/C=N/N1CCOCC1,0.0
+C[NH2+][C@H]1C[C@@H]2O[C@](C)([C@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@@H]4O,0.0
+CCC1=C2C([N-]c3ccc4c(cnn4Cc4ccccc4)c3)=NC=N[C@@H]2N=C1NC(=O)OCC1CC[NH2+]CC1,0.0
+Cc1cc(C(=O)N2CCOCC2)[nH]c1/C=C1\C(=O)Nc2ncnc(Nc3ccc(F)c(Cl)c3)c21,0.0
+O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1)N1CCCC1,0.0
+C[NH+]1CCN(Cc2ccc(Nc3nc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4s3)cc2)CC1,0.0
+C[NH+]1CCN(Cc2ccc(-c3cc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4s3)o2)CC1,0.0
+CO[C@H]1[C@@H](N(C)Cc2ccccc2)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4,0.0
+Cc1cc(C(=O)N2CCN(C)CC2)[nH]c1/C=C1\C(=O)Nc2ncnc(Nc3ccc(F)c(Cl)c3)c21,0.0
+Fc1cccc(COc2ccc(Nc3ncncc3C#Cc3cccnc3)cc2Cl)c1,0.0
+Nc1ncnc(Nc2ccc(OCc3ccccc3)c(Cl)c2)c1C(=O)NNC(=O)CCN1CCOCC1,0.0
+Cc1cc(C(=O)NCCN2CCOCC2)[nH]c1/C=C1\C(=O)Nc2ncnc(Nc3ccc(F)c(Cl)c3)c21,0.0
+Fc1cccc(COc2ccc(Nc3ncncc3C#Cc3ncccn3)cc2Cl)c1,0.0
+Cc1ccc(S(=O)(=O)N2Cc3ccc([C@]4(O)CC[C@H]5[C@@H]6CCc7cc(O)ccc7[C@H]6CC[C@@]54C)cc3C2)cc1,0.0
+C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C#Cc1c(-c2ccccc2)oc2ccccc2c1=O,0.0
+Cc1cccc(C(=O)N2CCN(c3ccc(C(=O)c4c(-c5ccc(O)cc5)sc5cc(O)ccc45)cc3)CC2)c1,0.0
+O=C1c2ccc(OCC[NH+]3CCCCC3)cc2C(=O)[C@]12C(c1ccc(O)cc1)=Cc1cc(O)ccc12,0.0
+Cc1cc(-c2cc(-c3ccccc3)cc(N3CCC(Cc4ccccc4)CC3)[nH+]2)ccc1O,0.0
+Oc1ccc2c(ccc3cc4ccc(O)cc4c(-c4ccc(OCC[NH+]5CCCCC5)cc4)c32)c1,0.0
+Cc1cc(-c2cc(-c3ccccc3)cc(N(C)Cc3cccc4ccccc34)[nH+]2)ccc1O,0.0
+O=C(c1ccc(N2CCN(C(=O)c3ccncc3)CC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12,0.0
+O=C(c1ccc2c(c1)OCCCO2)c1oc2cc(O)ccc2c1-c1cccc2ccccc12,0.0
+COc1ccccc1-c1[nH]c2ccccc2c1C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C,0.0
+CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1C)Oc1ccccc1-3,0.0
+C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C#CCCCCC#Cc1cccc2c(=O)cc(-c3ccccc3)oc12,0.0
+CCc1ccc2c(c1)[C@@H](c1ccc(OCC[NH+]3CCCCC3)cc1)Cc1cc(O)cc(C)c1-2,0.0
+O=C(/C=C/c1ccc(N2CCc3cc(O)ccc3[C@H]2c2ccccc2)cc1)N1CCOCC1,0.0
+CN(CCCc1ccc(Cl)cc1)c1nc(N2CCN(Cc3ccccc3)CC2)nc(NCCc2ccc(O)cc2)[nH+]1,0.0
+Oc1cccc(N2CCc3cc(O)ccc3[C@@H]2c2ccc(N3CC[NH+](C4CCCC4)CC3)cc2)c1,0.0
+C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C#Cc1cccc2c(=O)cc(-c3ccccc3)oc12,0.0
+Oc1ccc2c(c1)CC[C@@]21C=C(c2ccc(OCC[NH+]3CCCCC3)cc2)c2cc(O)ccc21,0.0
+Oc1ccc2c3c(ccc2c1)-c1cc(F)cc(F)c1O[C@@H]3c1ccc(OCC[NH+]2CCCCC2)cc1,0.0
+Oc1ccc2c(c1)CN(c1ccc(OCC[NH+]3CCCCC3)cc1)c1c-2ccc2cc(O)ccc12,0.0
+C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)c1ccc2c(c1)COC2,0.0
+Oc1ccc2c(c1)CCC1=C2[C@H](c2ccc(OCC[NH+]3CCCCC3)cc2)c2cc(O)ccc21,0.0
+O=S(=O)(c1ccc2ccccc2c1)N1CCc2cc(O)ccc2[C@@H]1c1ccc(OCC[NH+]2CCCC2)cc1,0.0
+O=C(c1ccc(N2CCN(c3ccc(Cl)cc3)CC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12,0.0
+Oc1ccc2c(c1)CCN(c1ccccc1)[C@@H]2c1ccc(N2CC[N@H+]3CCCC[C@@H]3C2)cc1,0.0
+O=C(c1ccc(-c2ccccc2)cc1)c1oc2cc(O)ccc2c1-c1cccc2ccccc12,0.0
+Oc1ccc2c(c1)O[C@H](c1ccc(OCC[NH+]3CCCCCC3)cc1)C1=C2COc2cc(O)ccc21,0.0
+Cc1cc(C)nc(N2CCN(c3ccc(C(=O)c4c(-c5ccc(O)cc5)sc5cc(O)ccc45)cc3)CC2)n1,0.0
+Oc1ccc(C2=Cc3cc(O)ccc3[C@]23Cc2ccc(OCC[NH+]4CCCCC4)cc2C3)cc1,0.0
+O=C(c1ccc(OCC[NH+]2CCCCC2)cc1)N1c2ccc(O)cc2CC[C@H]1c1ccccc1,0.0
+O=C(c1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12,0.0
+CC1=CC(C)(C)Nc2ccc3c(c21)C(=C1SCCCS1)Oc1ccc(F)cc1-3,0.0
+CC(C)[NH+]1CCN(c2ccc([C@@H]3c4ccc(O)cc4CCN3c3cccc(O)c3)cc2)CC1,0.0
+C[C@@H]1c2ccc(O)cc2O[C@@H](c2ccc(OCC[NH+]3CCCCC3)cc2)[C@H]1c1ccc(O)cc1,0.0
+O=C(c1ccc(OCC[NH+]2CCCCC2)cc1)c1c(-c2ccc3ccccc3c2)sc2cc(O)ccc12,0.0
+C[N@H+]1CC[C@H](c2ccc([C@@H]3c4ccc(O)cc4CCN3c3cccc(O)c3)cc2)CC1,0.0
+CN(C)C(=O)/C=C/c1ccc(N2CCc3cc(O)ccc3[C@@H]2c2ccccc2)cc1,0.0
+O=C(c1ccc(OCC[NH+]2CCCCC2)cc1)c1oc2cc(O)ccc2c(=O)c1-c1ccc(O)cc1,0.0
+O=C(c1ccc(N2CC[NH+](C3CCCC3)CC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12,0.0
+O=C(c1ccc(OCC[NH+]2CCCCC2)cc1)[C@H]1c2ccc(O)cc2S[C@@H]1c1ccc(O)cc1,0.0
+CN(CCCc1ccc(Cl)cc1)c1nc(N2CC[NH+](C3CCCC3)CC2)nc(NCCc2ccc(O)cc2)[nH+]1,0.0
+Cc1ccc(S(=O)(=O)N2Cc3ccc([C@]4(O)CC[C@H]5[C@@H]6CCc7cc(O)ccc7[C@H]6CC[C@@]54C)cc3C2)cc1,0.0
+O=C1c2ccc(OCC[NH+]3CCCCC3)cc2C(=O)[C@]12C(c1ccc(O)cc1)=Cc1cc(O)ccc12,0.0
+Cc1cc(-c2cc(-c3ccccc3)cc(N3CCC(Cc4ccccc4)CC3)[nH+]2)ccc1O,0.0
+Oc1ccc2c(ccc3cc4ccc(O)cc4c(-c4ccc(OCC[NH+]5CCCCC5)cc4)c32)c1,0.0
+O=C(c1ccc(N2CCN(C(=O)c3ccncc3)CC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12,0.0
+CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1C)Oc1ccccc1-3,0.0
+Oc1ccc2c(c1)sc1cc3ccc(O)cc3c(-c3ccc([C@@H](O)CC[NH+]4CCCCC4)cc3)c12,0.0
+CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCN(C(=O)N3CCOCC3)CC2)n1,0.0
+Oc1ccc2c(c1)O[C@@H](c1cccc(OCC[NH+]3CCCCC3)c1)C1=C2CCOc2cc(O)ccc21,0.0
+Oc1cccc(N2CCc3cc(O)ccc3[C@@H]2c2ccc(N3CC[NH+](C4CCCCC4)CC3)cc2)c1,0.0
+CCc1ccc2c(c1)[C@@H](c1ccc(OCC[NH+]3CCCCC3)cc1)Cc1cc(O)cc(C)c1-2,0.0
+O=C(/C=C/c1ccc(N2CCc3cc(O)ccc3[C@H]2c2ccccc2)cc1)N1CCOCC1,0.0
+CN(CCCc1ccc(Cl)cc1)c1nc(N2CCN(Cc3ccccc3)CC2)nc(NCCc2ccc(O)cc2)[nH+]1,0.0
+Oc1cccc(N2CCc3cc(O)ccc3[C@@H]2c2ccc(N3CC[NH+](C4CCCC4)CC3)cc2)c1,0.0
+Oc1ccc2c(c1)CC[C@@]21C=C(c2ccc(OCC[NH+]3CCCCC3)cc2)c2cc(O)ccc21,0.0
+Oc1ccc(-c2nn3c(C(F)(F)F)cc(C(F)(F)F)nc3c2-c2ccc(OCC[NH+]3CCCCC3)cc2)cc1,0.0
+Oc1ccc2c3c(ccc2c1)-c1cc(F)cc(F)c1O[C@@H]3c1ccc(OCC[NH+]2CCCCC2)cc1,0.0
+Oc1ccc2c(c1)CN(c1ccc(OCC[NH+]3CCCCC3)cc1)c1c-2ccc2cc(O)ccc12,0.0
+C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)c1ccc2c(c1)COC2,0.0
+Oc1ccc2c(c1)CCC1=C2[C@H](c2ccc(OCC[NH+]3CCCCC3)cc2)c2cc(O)ccc21,0.0
+O=C1CC[C@]2(Cc3ccccc3)Cc3c(ccc4[nH]ncc34)C2=C1c1ccc(OCC[NH+]2CCCCC2)cc1,0.0
+O=C(c1ccc(OCC[NH+]2CCCCC2)cc1)c1c(-c2cccc3ccccc23)sc2cc(O)ccc12,0.0
+CN(CCOc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CC[NH2+]CC2)n1,0.0
+Oc1ccc2c(c1)CCN(c1ccccc1)[C@@H]2c1ccc(N2CC[N@H+]3CCCC[C@@H]3C2)cc1,0.0
+CN(CCCc1ccc(Cl)cc1)c1nc(N2CCN(c3ccccc3)CC2)nc(NCCc2ccc(O)cc2)[nH+]1,0.0
+O=C(c1ccc(N2CCN(c3ccccc3)CC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12,0.0
+CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2C[C@H]3C[C@@H]2C[NH2+]3)n1,0.0
+Oc1ccc2c(c1)O[C@H](c1ccc(OCC[NH+]3CCCCCC3)cc1)C1=C2COc2cc(O)ccc21,0.0
+Cc1cc(C)nc(N2CCN(c3ccc(C(=O)c4c(-c5ccc(O)cc5)sc5cc(O)ccc45)cc3)CC2)n1,0.0
+Oc1ccc(C2=Cc3cc(O)ccc3[C@]23Cc2ccc(OCC[NH+]4CCCCC4)cc2C3)cc1,0.0
+O=C(c1ccc(OCC[NH+]2CCCCC2)cc1)N1c2ccc(O)cc2CC[C@H]1c1ccccc1,0.0
+CN(CCCc1ccc(Cl)cc1)c1nc(N2CCN(Cc3cccnc3)CC2)nc(NCCc2ccc(O)cc2)[nH+]1,0.0
+O=C(c1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12,0.0
+CC1=CC(C)(C)Nc2ccc3c(c21)C(=C1SCCCS1)Oc1ccc(F)cc1-3,0.0
+O=S(=O)(c1cccc2ccccc12)N1Cc2cc(O)ccc2[C@@H](c2ccc(O)cc2)C1,0.0
+O=C(c1ccc(OCC[NH+]2CCCCC2)cc1)c1c(-c2ccc3ccccc3c2)sc2cc(O)ccc12,0.0
+CN(C)C(=O)/C=C/c1ccc(N2CCc3cc(O)ccc3[C@@H]2c2ccccc2)cc1,0.0
+Cc1cc(-c2cc(-c3ccccc3)cc(N(C)CCc3ccccc3)[nH+]2)ccc1O,0.0
+O=C(c1ccc(N2CC[NH+](C3CCCC3)CC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12,0.0
+O=C(c1ccc(OCC[NH+]2CCCCC2)cc1)[C@H]1c2ccc(O)cc2S[C@@H]1c1ccc(O)cc1,0.0
+CN(CCCc1ccc(Cl)cc1)c1nc(N2CC[NH+](C3CCCC3)CC2)nc(NCCc2ccc(O)cc2)[nH+]1,0.0
+Oc1ccc(C2=C(c3ccc(OCC[NH+]4CCCCC4)cc3)c3ccc(O)cc3C2)cc1,0.0
+Oc1ccc(-c2c(-c3ccc(OCC[NH+]4CCCCC4)cc3)nn3c(C(F)(F)F)cc(C(F)(F)F)nc23)cc1,0.0
+O=S(=O)(c1cccc2ccccc12)N1CCc2cc(O)ccc2[C@@H]1c1ccc(OCC[NH+]2CCCC2)cc1,0.0
+C[NH+]1CCN(c2nc(NCCCCc3ccccc3)[nH+]c(NCCc3ccc(O)cc3)n2)CC1,0.0
+Nc1noc2ccc(-n3nc(C(F)(F)F)c4c3C(=O)N(c3ccc(-c5ccccc5C[N@@H+]5CC[C@@H](O)C5)cc3)CC4)cc12,0.0
+Nc1noc2ccc(-n3nc(C(F)(F)F)c4c3C(=O)N(c3ccc(-c5ccccc5C[N@@H+]5CC[C@@H](O)C5)cc3)CN4)cc12,0.0
+Nc1noc2ccc(-n3nc(C(F)(F)F)c4c3C(=O)N(c3ccc(-c5ccccc5CN5CCOCC5)cc3)CC4)cc12,0.0
+O=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2Cc3ccccc3C2=O)CC1,0.0
+Nc1noc2ccc(-n3nc(C(F)(F)F)c4c3C(=O)N(c3ccc(-c5ccccc5CN5CC[NH2+]CC5)cc3)CC4)cc12,0.0
+NC(=[NH2+])c1cccc(-n2nc(-c3cccnc3)cc2C(=O)Nc2ccc(-n3cnc4ccccc43)cc2)c1,0.0
+CS(=O)(=O)c1ccccc1-c1ccc(CC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1,0.0
+NC(=[NH2+])c1ccc2[nH]cc([C@@H](Cc3ccccc3)C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)c2c1,0.0
+Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(C(=O)N4CCCC4)cc3F)cc12,0.0
+NC(=[NH2+])c1ccc2ccn([C@H](Cc3ccccc3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3F)c2c1,0.0
+NC(=O)c1cc(C(=O)N2CCc3cc(-c4ccccc4C[NH+]4CCCC4)ccc32)n(-c2ccc3onc(N)c3c2)n1,0.0
+Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4C[NH2+]C4CCCC4)cc3F)cc12,0.0
+NC(=[NH2+])c1cccc(C2=NO[C@](Cn3cnnn3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)c1,0.0
+NC(=[NH2+])c1cccc(C2=NO[C@](Cn3ncnn3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C2)c1,0.0
+NC(=[NH2+])c1ccc2[nH]cc([C@@H](Cc3cccnc3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3)c2c1,0.0
+NC(=[NH2+])c1cccc(C2=NO[C@](Cn3cncn3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C2)c1,0.0
+Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4C[n+]4ccccc4)cc3F)cc12,0.0
+NC(=[NH2+])c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-n3cnc4cccnc43)cc2F)c1,0.0
+Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4C[NH+]4CCCCC4)cc3F)cc12,0.0
+[NH2+]=C(c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3cc(Cl)ccc3c2)c(F)c1)N1CCCCC1,0.0
+NC(=[NH2+])c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-n3cnc4cc([N+](=O)[O-])ccc43)cc2F)c1,0.0
+COc1ccc2c(c1)CC[C@H](NS(=O)(=O)c1ccc3ccccc3c1)C(=O)N2CC(=O)N[C@H]1CCCN(C(N)=[NH2+])[C@@H]1O,0.0
+Cc1ncc2n1C(=O)N(C1CCN(C(=O)[C@H](O)CS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC1)C2,0.0
+NC(=[NH2+])c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-n3ccc4ccccc43)cc2F)c1,0.0
+O=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CCCNC2=O)CC1,0.0
+NC(=[NH2+])c1cccc(C(=O)N2Cc3ccccc3C[C@H]2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1,0.0
+NC(=[NH2+])c1cccc(C2=NO[C@](Cn3cnnn3)(C(=O)Nc3ncc(-c4ccccc4S(N)(=O)=O)cn3)C2)c1,0.0
+O=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CCCCC2=O)CC1,0.0
+NC(=O)c1nn(-c2ccc3onc(N)c3c2)c2c(F)c(-c3ccc(N4CCCCC4=O)cc3F)ccc12,0.0
+NC(=[NH2+])c1cccc(C2=NO[C@@](Cc3ccccc3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C2)c1,0.0
+C[N+]1(Cc2ccccc2-c2ccc(NC(=O)c3cc(C(F)(F)F)nn3-c3ccc4onc(N)c4c3)c(F)c2)CCOCC1,0.0
+CC(C)(C(=O)[O-])c1cc(-c2cccc(CNC(=O)Nc3c(F)cccc3F)c2)c(O)c(-c2cc3c(N)[nH+]ccc3[nH]2)c1,0.0
+Nc1ccc2[nH]c(-c3cc(CC(=O)[O-])cc(-c4cccc(CNC(=O)Nc5ccccc5)c4)c3O)cc2[nH+]1,0.0
+O=C(NCc1cccc(-c2cccc(-c3cc4c[nH+]ccc4[nH]3)c2O)c1)[C@@H](CO)c1ccccc1,0.0
+CC(C)(C(=O)[O-])c1cc(-c2cccc(CNC(=O)Nc3ccc(C(=O)[O-])cc3)c2)c(O)c(-c2cc3c(N)[nH+]ccc3[nH]2)c1,0.0
+NC(=[NH2+])c1ccc2[nH]c(-c3cccc(-c4cc(CNC(=O)N5CCOCC5)ccc4O)c3O)cc2c1,0.0
+NC(=[NH2+])c1ccc(CNC(=O)Cc2c(-c3cccc(N)c3)ccc(NCc3ccccc3)c2F)cc1,0.0
+Nc1ccc2[nH]c(-c3cc(CC(=O)[O-])cc(-c4cccc(CNC(=O)Nc5cccnc5)c4)c3O)cc2[nH+]1,0.0
+C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(N)=[NH2+])cc1)c1ccc(C(=O)Nc2cccc(Oc3ccccc3)c2)cc1,0.0
+O=C(NCc1cccc(-c2cccc(-c3cc4c[nH+]ccc4[nH]3)c2O)c1)N(O)Cc1ccccc1,0.0
+O=C(NCCc1ccccc1)NCc1cccc(-c2cccc(-c3cc4c[nH+]ccc4[nH]3)c2O)c1,0.0
+NC(=[NH2+])c1ccc2[nH]c(-c3cc(-c4nnn[n-]4)cc(-c4cccc([N+](=O)[O-])c4)c3O)cc2c1,0.0
+NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc(CNC(N)=O)ccc4O)c3[O-])[nH+]c2c1,0.0
+NC(=[NH2+])c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NCc3ccccc3)c2=O)cc1,0.0
+C[C@H](NC(=O)CNC(=O)Nc1ccc(C(N)=[NH2+])cc1)c1ccc2ccccc2c1,0.0
+O=C(NCc1cccc(-c2cccc(-c3cc4c[nH+]ccc4[nH]3)c2O)c1)Nc1cccnc1,0.0
+NC(=[NH2+])c1ccc(CNC(=O)Cn2c(-c3cc(N)cc(C(=O)[O-])c3)c(Cl)nc(NC3CCC3)c2=O)cc1,0.0
+NC(=[NH2+])c1ccc(CNC(=O)Cn2c(-c3cccc(N)c3)c(Cl)nc(NCCc3ccccc3)c2=O)cc1,0.0
+O=C(NCc1cccc(-c2cccc(-c3cc4c[nH+]ccc4[nH]3)c2O)c1)Nc1cccs1,0.0
+CC[C@@H](C)NC(=O)c1cc(N)cc(-c2cnc(NC(C)C)c(=O)n2CC(=O)NCc2ccc(C(N)=[NH2+])cc2)c1,0.0
+Cc1cccc(C(=O)Nc2ccc([C@H](C)NC(=O)CNC(=O)Nc3ccc(C(N)=[NH2+])cc3)cc2)c1,0.0
+O=C(NCc1cccc(-c2cccc(-c3cc4c[nH+]ccc4[nH]3)c2O)c1)Nc1ccsc1,0.0
+C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(N)=[NH2+])cc1)c1ccc(OCc2cccc(Cl)c2)cc1,0.0
+C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(N)=[NH2+])cc1)c1ccc(Cc2ccccc2)cc1,0.0
+C[N@@H+]1CCC[C@@H]1CCN(Cc1ccc2ccc(C(N)=[NH2+])cc2c1)C(=O)c1cccc2ccccc12,0.0
+NC(=[NH2+])c1ccc2[nH]c(-c3cc(CC(=O)[O-])cc(-c4cccc(-c5nnn[n-]5)c4)c3O)cc2c1,0.0
+O=C(NCc1cccc(-c2cccc(-c3cc4c[nH+]ccc4[nH]3)c2O)c1)[C@H](O)c1ccccc1,0.0
+Cc1cccc(-c2ccc(Oc3nc(Oc4cccc(C(N)=[NH2+])c4)c(F)c(N(C(C)C)C(C)C)c3F)c(C(=O)[O-])c2)c1,0.0
+C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(N)=[NH2+])cc1)c1ccc(NC(=O)c2ccccc2)cc1,0.0
+NC(=[NH2+])c1ccc2ccc(CN(CCc3ccc(F)cc3)C(=O)c3cccc4ccccc34)cc2c1,0.0
+C[C@H](CCc1ccccc1)Nc1c(F)c(Oc2cccc(C(N)=[NH2+])c2)nc(Oc2ccc(N(C)C)cc2C(=O)[O-])c1F,0.0
+NC(=[NH2+])c1ccc(NC(=O)NCC(=O)NC(c2ccccc2)c2ccccc2)cc1,0.0
+Nc1[nH+]ccc2[nH]c(-c3cc(C(=O)[O-])cc(-c4cccc(CNC(=O)[C@@H](O)Cc5ccccc5)c4)c3O)cc12,0.0
+CC(C)CCN(Cc1ccc2ccc(C(N)=[NH2+])cc2c1)C(=O)c1ccc2ccccc2c1,0.0
+CC(C)N(c1c(F)c(Oc2cccc(C(N)=[NH2+])c2)nc(Oc2ccc(C(=O)NC3CCCC3)cc2C(=O)[O-])c1F)C(C)C,0.0
+CCCCCNC(=O)NCc1cccc(-c2cccc(-c3cc4c[nH+]ccc4[nH]3)c2O)c1,0.0
+NC(=[NH2+])c1ccc2ccc(CN(CCCN3CCOCC3)C(=O)c3cccc4ccccc34)cc2c1,0.0
+C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(N)=[NH2+])cc1)c1ccc(NC(=O)c2cccc(Oc3ccccc3)c2)cc1,0.0
+COc1cccc(COc2ccc([C@@H](C)NC(=O)CNC(=O)Nc3ccc(C(N)=[NH2+])cc3)cc2)c1,0.0
+O=C([O-])CNc1cccc(-c2ccccc2-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c1,0.0
+CCn1c(-c2ccccc2-c2cccc(NCC(=O)[O-])c2)nc(-c2ccccc2)c1-c1ccccc1,0.0
+O=C([O-])COc1cccc(-c2ccccc2-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c1,0.0
+CCc1c(-c2ccccc2-c2cccc(OCC(=O)[O-])c2)oc(-c2ccccc2)c1-c1ccccc1,0.0
+Cn1c(-c2ccccc2-c2cccc(OCC(=O)[O-])c2)nc(-c2ccccc2)c1-c1ccccc1,0.0
+O=C([O-])COc1cccc(-c2ccccc2-c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1,0.0
+O=C([O-])COc1cccc(-c2ccccc2-c2cc(-c3ccccc3)c(-c3ccccc3)o2)c1,0.0
+CCn1c(-c2ccccc2-c2cccc(OCC(=O)[O-])c2)nc(-c2ccccc2)c1-c1ccccc1,0.0
+CCc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1-c1cccc(OCC(=O)[O-])c1,0.0
+O=C([O-])COc1cccc(-c2ccccc2-c2nc(-c3ccccc3)c(-c3ccccc3)n2CCF)c1,0.0
+CCc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1-c1cccc(C(=O)[O-])c1,0.0
+O=C([O-])c1cccc2c3c(n(Cc4cccc(F)c4)c12)CCCC3,0.0
+O=C([O-])c1cccc2c3c(n(Cc4ccccc4C(F)(F)F)c12)CCCC3,0.0
+CC(C)Cn1c(-c2ccccc2-c2cccc(NCC(=O)[O-])c2)nc(-c2ccccc2)c1-c1ccccc1,0.0
+O=C([O-])c1cccc2c3c(n(Cc4ccccc4F)c12)CCCC3,0.0
+NC(=O)c1cccc(Cn2c3c(c4cccc(C(=O)[O-])c42)CCCCC3)c1,0.0
+COc1ccccc1Cn1c2c(c3cccc(C(=O)[O-])c31)CCCC2,0.0
+NC(=O)c1ccccc1Cn1c2c(c3cccc(C(=O)[O-])c31)CCCCC2,0.0
+O=C([O-])c1cccc2c3c(n(Cc4ccccc4)c12)CCCC3,0.0
+O=C([O-])c1ccc2c3c(n(Cc4ccccc4)c2c1)CCCC3,0.0
+O=C([O-])c1cccc2c3c(n(Cc4ccc(F)cc4)c12)CCCCC3,0.0
+O=C([O-])c1cccc2c3c(n(Cc4ccccc4)c12)CCC3,0.0
+O=C([O-])c1cccc2c3c(n(Cc4ccccc4F)c12)CCCCC3,0.0
+O=C([O-])c1cccc2c3c(n(Cc4cccc(F)c4)c12)CCCCC3,0.0
+O=C([O-])c1cccc2c3c(n(Cc4ccccc4)c12)CCCCC3,0.0
+O=C([O-])c1cccc2c3c(n(Cc4ccc(F)cc4)c12)CCCC3,0.0
+COc1cccc(Cn2c3c(c4cccc(C(=O)[O-])c42)CCCC3)c1,0.0
+O=C([O-])Cc1cccc(OCc2ccccc2Cl)c1OCc1ccccc1Cl,0.0
+O=C([O-])C(=O)c1cccc(OCc2ccccc2Cl)c1OCc1ccccc1Cl,0.0
+O=C([O-])[C@@H](O)c1cccc(OCc2ccccc2Cl)c1OCc1ccccc1Cl,0.0
+O=C([O-])CCCCn1c2ccccc2c2ccccc21,0.0
+CCCn1c2c(c3cccc(C(=O)[O-])c31)CCCCC2,0.0
+CCCn1c2c(c3cccc(C(=O)[O-])c31)CCCC2,0.0
+O=C([O-])c1cccc(OCc2ccc(Cl)cc2Cl)c1OCc1ccc(Cl)cc1Cl,0.0
+CCCCCCCCCCCCCCCC(=O)[O-],0.0
+Nc1ncc(NC(=O)c2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2Cl)cc1Cl,0.0
+Cc1ccc(-c2cnc3ccccc3n2)cc1Nc1ncc2ccn(-c3ccccn3)c2n1,0.0
+Cc1cc(N2CCOCC2)cc2nc(-c3c(NC[C@@H](O)c4ccccc4Cl)cc[nH]c3=O)[nH]c12,0.0
+CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4c(c3)CCC(=O)N4)ncc2C(F)(F)F)c1,0.0
+Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12,0.0
+CN(c1cccc(CNc2nc(Nc3ccc4c(c3)CC(=O)N4)ncc2C(F)(F)F)c1)S(C)(=O)=O,0.0
+O=C1Cc2cc(Nc3ncc(C(F)(F)F)c(NCc4ccccc4)n3)ccc2N1,0.0
+CN(c1ccccc1CNc1nc(Nc2ccc3c(c2)CNC3=O)ncc1C(F)(F)F)S(C)(=O)=O,0.0
+COc1cc(Nc2ncc3ccn(-c4cccc(C(F)(F)F)c4)c3n2)cc(OC)c1OC,0.0
+CN(c1ccccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O,0.0
+CC(=O)N1[C@@H]2CC[C@H]1c1cc(Nc3ncc(C(F)(F)F)c(N[C@@H]4CCC[C@H]4[NH+](C)C)n3)ccc12,0.0
+O=C1Cc2cc(Nc3ncc(C(F)(F)F)c(NCc4ccccc4S(=O)(=O)N4CCCC4)n3)ccc2N1,0.0
+CN(c1ccccc1CNc1nc(Nc2ccc3c(c2)CS(=O)(=O)[N-]3)ncc1C(F)(F)F)S(C)(=O)=O,0.0
+CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O,0.0
+Cc1cc([C@H]2CC[N@H+](CCCF)CC2)cc2[nH]c(-c3c(NCCn4cc(Cl)cn4)cc[nH]c3=O)nc12,0.0
+Cc1cc(N2CCN(CCC#N)CC2)cc2nc(-c3c(NC[C@@H](O)c4ccccc4Cl)cc[nH]c3=O)[nH]c12,0.0
+CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4c(c3)CC(=O)N4)ncc2C(F)(F)F)c1,0.0
+O=C1CCc2cc(Nc3ncc(C(F)(F)F)c(NCc4ccccn4)n3)ccc2N1,0.0
+C[NH+](C)[C@@H]1CCC[C@H]1Nc1nc(Nc2ccc3c(c2)CCCNC3=O)ncc1C(F)(F)F,0.0
+COc1cc(Nc2ncc3ccn(-c4cccc(C)c4)c3n2)cc(OC)c1OC,0.0
+CS(=O)(=O)c1ccccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F,0.0
+COc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NC5CC5)c4)c3n2)cc(OC)c1OC,0.0
+CC[NH+](CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C,0.0
+C[NH+](C)[C@@H]1CCC[C@H]1Nc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F,0.0
+O=C1Cc2cc(Nc3ncc(C(F)(F)F)c(NCc4ccccn4)n3)ccc2N1,0.0
+O=C1Cc2cc(Nc3ncc(C(F)(F)F)c(N[C@@H]4CCCCNC4=O)n3)ccc2N1,0.0
+COc1cc(Nc2ncc3ccn(-c4ccc(C)cc4)c3n2)cc(OC)c1OC,0.0
+Cn1ccc2cc(Nc3ncc(C(F)(F)F)c(NCc4ccccn4)n3)ccc21,0.0
+COc1cc(Nc2ncc3ccn(-c4cccc(Cc5nnn[n-]5)c4)c3n2)cc(OC)c1OC,0.0
+O=C1Cc2cc(Nc3ncc(Cl)c(NCc4ccccn4)n3)ccc2N1,0.0
+Cc1ccc(C(N)=O)cc1Nc1ncc2ccn(-c3ccccn3)c2n1,0.0
+COc1cc(Nc2ncc3ccn(-c4cccc(C(=O)[O-])c4)c3n2)cc(OC)c1OC,0.0
+FC(F)(F)c1cnc(Nc2ccc3[nH]ncc3c2)nc1NCc1ccccn1,0.0
+COc1cc(Nc2ncc3ccn(-c4ccnc(Cl)n4)c3n2)cc(OC)c1OC,0.0
+COc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NCC[NH+]5CCCC5)c4)c3n2)cc(OC)c1OC,0.0
+Cc1cccc(Nc2ncc3ccn(-c4ccccn4)c3n2)c1,0.0
+COc1cc(Nc2ncc3ccn(-c4cccc(CCC(=O)NCC(C)C)c4)c3n2)cc(OC)c1OC,0.0
+COc1cc(Nc2ncc3ccn(-c4ccnc(Cl)c4)c3n2)cc(OC)c1OC,0.0
+N#Cc1cnc(Nc2ccc3c(c2)CC(=O)N3)nc1NCc1ccccn1,0.0
+COc1cc(Nc2ncc3ccn(-c4cccc(CCC(=O)[O-])c4)c3n2)cc(OC)c1OC,0.0
+C[NH+]1CCN(c2ccc3nc(-c4c(N)c5cc(NC(=O)c6ccccc6)ccc5[nH]c4=O)[nH]c3c2)CC1,0.0
+c1ccc(COc2ccc3c(-c4nc5cc(N6CCC([NH+]7CCCCC7)CC6)ccc5[nH]4)n[nH]c3c2)cc1,0.0
+CC(C)(C)NC(=O)Nc1ccc2[nH]nc(-c3nc4cc(N5CCC([NH+]6CCCCC6)CC5)ccc4[nH]3)c2c1,0.0
+c1ccc(COc2ccc3[nH]nc(-c4nc5cc(N6CCC([NH+]7CCCCC7)CC6)ccc5[nH]4)c3c2)cc1,0.0
+Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(N)nc2N(C)C1=O,0.0
+c1ccc(Oc2ccc3n[nH]c(-c4nc5cc(N6CCC([NH+]7CCCCC7)CC6)ccc5[nH]4)c3c2)cc1,0.0
+FC(F)(F)c1ccc2c(-c3nc4cc(N5CCC([NH+]6CCCCC6)CC5)ccc4[nH]3)n[nH]c2c1,0.0
+C[NH+]1CCN(c2ccc3nc(-c4c(N)c5cc(NCc6ccccc6)ccc5[nH]c4=O)[nH]c3c2)CC1,0.0
+c1ccc(COc2cccc3[nH]nc(-c4nc5cc(N6CCC([NH+]7CCCCC7)CC6)ccc5[nH]4)c23)cc1,0.0
+c1cc2n[nH]c(-c3nc4ccc(N5CCC([NH+]6CCCCC6)CC5)cc4[nH]3)c2cc1NCC1CCCCC1,0.0
+Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(N4CC[NH+](C)CC4)cc3)cc21,0.0
+Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(N4CC[NH+](C)CC4)cc3)nc21,0.0
+Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(N4CCOCC4)cc3)nc21,0.0
+Cc1cc(Nc2cc(N3CC[NH+](C)CC3)nc(/C=C/c3ccccc3)n2)[nH]n1,0.0
+C[NH+]1CCN(C(=O)c2ccc3[nH]c(-c4c(N)c5ccccc5[nH]c4=O)nc3c2)CC1,0.0
+C[NH+]1CCN(c2ccc3nc(-c4n[nH]c5ccccc45)[nH]c3c2)CC1,0.0
+COc1ccc(N2Cc3cnc(Nc4ccc(F)cc4)nc3N([C@H]3CC[C@@H](O)C3)C2=O)cc1,0.0
+c1ccc2c(-c3nc4ccc(OCCC[NH+]5CCCC5)cc4[nH]3)n[nH]c2c1,0.0
+Cc1ccc(Nc2nc(N(C)c3ccc4c(C)n(C)nc4c3)cc[nH+]2)cc1S(N)(=O)=O,0.0
+c1ccc2c(-c3nc4ccc(N5CCOCC5)cc4[nH]3)n[nH]c2c1,0.0
+CO[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CC[NH+](C)CC4)cc3)c2C1)c1ccccc1,0.0
+Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(OCC[NH+]4CCCC4)cc3)nnc2c1,0.0
+c1ccc2c(-c3nc4cc(-n5ccnc5)ccc4[nH]3)n[nH]c2c1,0.0
+Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(OCCN4CC[NH+](C)CC4)cc3)cc21,0.0
+C[NH+]1CCN(c2ccc3[nH]c(-c4c(N)c5ccccc5[nH]c4=O)nc3n2)CC1,0.0
+Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(OCC[NH+]4CCCCC4)cc3)nc21,0.0
+Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@H]1CC[N@H+](C)CC1,0.0
+Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(CN4CC[NH+](C)CC4)cc3)nc21,0.0
+C[N@@H+]1CCCN(c2ccc3nc(-c4c(N)c5ccccc5[nH]c4=O)[nH]c3c2)CC1,0.0
+C[NH+]1CCN(Cc2ccc3[nH]c(-c4n[nH]c5ccccc45)nc3c2)CC1,0.0
+COc1cc(OC)cc(-c2cc3cnc(NCCCCOc4ccccc4)cc3nc2NC(=O)NC(C)(C)C)c1,0.0
+Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(OCCCN4CC[NH+](C)CC4)cc3)cc21,0.0
+C[NH+]1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1,0.0
+C[NH+]1CCN(Cc2ccc3[nH]c(-c4c(N)c5ccccc5[nH]c4=O)nc3c2)CC1,0.0
+COc1cc(OC)cc(-c2cc3cnc(NCCCCCOc4ccccc4)cc3nc2NC(=O)NC(C)(C)C)c1,0.0
+c1ccc2c(-c3nc4c(N5CCOCC5)cccc4[nH]3)n[nH]c2c1,0.0
+C[NH+](C)[C@H]1CCN(c2ccc3nc(-c4c(N)c5ccccc5[nH]c4=O)[nH]c3c2)C1,0.0
+C[NH+]1CCN(c2ccc3nc(-c4c(N)c5c(Cl)cccc5[nH]c4=O)[nH]c3c2)CC1,0.0
+COc1ccccc1-c1ccc2c(c1)NC(=O)/C2=C\c1[nH]c2c(c1CCC(=O)[O-])CCCC2,0.0
+COc1cc2c(c(OC)c1)[C@@H]1[C@@H]3CCC[C@H](C(=O)N1CC2)N3S(=O)(=O)c1ccc(-c2ccc(Cl)c(Cl)c2)cc1,0.0
+COc1cc2c(c(OC)c1)[C@@H]1[C@@H]3CCC[C@H](C(=O)N1CC2)N3S(=O)(=O)c1ccc(-c2ccccc2)cc1,0.0
+COc1ccc2c(c1)CCN1C(=O)[C@H]3CCC[C@@H]([C@H]21)N3S(=O)(=O)Nc1ccc(F)c(F)c1,0.0
+COc1ccc2c(c1)CCN1C(=O)[C@H]3CCC[C@@H]([C@H]21)N3S(=O)(=O)[N-]c1cc(F)c(F)c(F)c1,0.0
+COc1cc2c(c(OC)c1)[C@@H]1[C@@H]3CCC[C@H](C(=O)N1CC2)N3C(=O)C(=O)c1ccc(Cl)c(Cl)c1,0.0
+O=C(C(=O)N1CCCC[C@H]1C(=O)OC(CCCc1ccccc1)CCCc1ccccc1)c1ccccc1,0.0
+COc1cc2c(c(OC)c1)[C@@H]1[C@@H]3CCC[C@H](C(=O)N1CC2)N3C(=O)C(F)(F)c1cc(OC)c(OC)c(OC)c1,0.0
+COc1ccc2c(c1)CCN1C(=O)[C@H]3CCC[C@@H]([C@H]21)N3S(=O)(=O)Nc1ccc(OC)nc1,0.0
+COc1cc(C(=O)C(=O)N2CCCC[C@@H]2C(=O)OCc2cccc(Oc3ccccc3)c2)cc(OC)c1OC,0.0
+COc1ccc2c(c1)CCN1C(=O)[C@H]3CCC[C@@H]([C@H]21)N3S(=O)(=O)[N-]c1ccc(F)nc1,0.0
+COc1ccc2c(c1)CCN1C(=O)[C@@H]3CCC[C@H]([C@@H]21)N3S(=O)(=O)N1C[C@@H](C)O[C@@H](C)C1,0.0
+O=C(O[C@H](CCCc1ccccc1)Cc1ccccc1)[C@@H]1CCCCN1S(=O)(=O)Cc1ccccc1,0.0
+Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)OC(CCCc2ccccc2)CCCc2ccccc2)cc1,0.0
+CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)SCCCc1ccc2ccccc2c1,0.0
+O=C(C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCCc1ccccc1)CCCc1ccccn1)c1ccccc1,0.0
+O=C(C(=O)N1CCC[C@H]1C(=O)CCCCc1ccccc1)C1CCCCC1,0.0
+COc1cc2c(c(OC)c1)[C@@H]1[C@@H]3CCC[C@H](C(=O)N1CC2)N3C(=O)C(=O)c1cccnc1,0.0
+COc1cc2c(c(OC)c1)[C@@H]1[C@@H]3CCC[C@H](C(=O)N1CC2)N3C(=O)C(=O)c1ccncc1,0.0
+COc1cc2c(c(OC)c1)[C@@H]1[C@@H]3CCC[C@H](C(=O)N1CC2)N3S(=O)(=O)c1ccc(C#N)cc1,0.0
+COc1ccc2c(c1)CCN1C(=O)[C@H]3CCC[C@@H]([C@H]21)N3S(=O)(=O)N1CCCCC1,0.0
+CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)NCCC(c1ccccc1)c1ccccc1,0.0
+COc1cc2c(c(OC)c1)[C@@H]1[C@@H]3CCC[C@H](C(=O)N1CC2)N3S(=O)(=O)c1cccc(Br)c1,0.0
+CC[C@@H](OC(=O)[C@@H]1CCCCN1C(=O)C(=O)C(C)(C)CC)[C@H](CCc1ccccc1)c1ccc(OC)cc1,0.0
+COc1cc(OC)cc(C(=O)C(=O)N2[C@@H]3CCC[C@H]2C(=O)N2CCc4cc(OC)cc(OC)c4[C@H]32)c1,0.0
+CCC(C)(C)C(=O)C(=O)N1[C@H]2CC[C@H](C2)[C@H]1C(=O)SCCC(c1ccccc1)c1ccccc1,0.0
+COc1cc2c(c(OC)c1)[C@@H]1[C@@H]3CCC[C@H](C(=O)N1CC2)N3C(=O)C(=O)c1ccco1,0.0
+COc1cc(C(=O)C(=O)N2CCCC[C@@H]2C(=O)OCCCc2c[nH]c3ccccc23)cc(OC)c1OC,0.0
+COc1cc2c(c(OC)c1)[C@@H]1[C@@H]3CCC[C@H](C(=O)N1CC2)N3C(=O)C(=O)c1cccs1,0.0
+O=C(NCCCc1ccccc1)[C@@H]1CCCCN1S(=O)(=O)c1ccccc1,0.0
+O=C(C(=O)N1CCC[C@H]1C(=O)OCCCc1ccccc1)C1CCCCC1,0.0
+O=C(OCCCc1ccccc1)[C@@H]1[C@@H]2CC[C@@H](C2)N1S(=O)(=O)c1ccccc1,0.0
+COc1cc2c(c(OC)c1)[C@@H]1[C@H]3CCC[C@@H](C(=O)N1CC2)N3C(=O)N(c1ccccc1C)c1ccccc1C,0.0
+O=C(SCCCc1ccccc1)[C@@H]1[C@@H]2CC[C@@H](C2)N1S(=O)(=O)c1ccccc1,0.0
+CCC(C)(C)C(=O)C(=O)N1CCCC[C@@H]1C(=O)OCCC(c1ccccc1)c1ccccc1,0.0
+O=C(NCCCCc1ccccc1)[C@@H]1CCCCN1S(=O)(=O)Cc1ccccc1,0.0
+Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)OCCCCc2ccccc2)cc1,0.0
+CCC(C)(C)C(=O)C(=O)N1CCCC[C@@H]1C(=O)OC(CCCc1ccccc1)CCCc1ccccc1,0.0
+CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)SCCC(c1ccccc1)c1ccccc1,0.0
+O=C(C(=O)N1CCCC[C@H]1C(=O)OCCCc1ccccc1)C1CCCCC1,0.0
+CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)O[C@H](CCc1ccccc1)c1ccccc1,0.0
+Cc1ccc(CC(=O)Nc2ccc(NC(=O)/C=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)cc2C(=O)c2ccccc2)cc1,0.0
+O=C(CN1C(=O)c2ccccc2C1=O)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1,0.0
+N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)C(=O)NCCC[NH2+]Cc1cncn1C2,0.0
+N#Cc1ccc2cc1Oc1cccc(c1)[C@@H](c1cccc(Cl)c1)N1CC[C@@H](NCc3c[nH+]cn3C2)C1=O,0.0
+N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)N1CCN(CC1=O)Cc1cncn1C2,0.0
+N#Cc1ccc2cc1Oc1ccc(C#Cc3ccccc3)c(c1)CN1CCN(CC1=O)Cc1cncn1C2,0.0
+N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)Cc1cncn1C2,0.0
+N#Cc1ccc(Cn2cncc2CN2CCN(c3cccc(Cl)c3)C(=O)C2)cc1Oc1ccc2ccccc2c1,0.0
+O=C(CN1C(=O)c2ccccc2C1=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1,0.0
+N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)Cc1cncn1C2,0.0
+O=C(N[C@H](Cc1cccc2ccccc12)C(=O)NCCc1c[nH]c[nH+]1)C1Cc2ccccc2C1,0.0
+N#Cc1ccc2cc1Oc1ccc(C#CC3CCCCC3)c(c1)CN1CCN(CC1=O)Cc1cncn1C2,0.0
+N#Cc1ccc2cc1Oc1ccc(C(=O)N[C@H]3[C@@H]4C[C@H]5C[C@@H](C4)C[C@@H]3C5)c(c1)CN1CCN(CC1=O)Cc1cncn1C2,0.0
+N#CN/C(=N/Cc1ccc2c(c1)OCO2)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1,0.0
+CC1(C)OC[C@@H](Cc2ccc3cc2CN2CCN(CC2=O)Cc2cncn2Cc2ccc(C#N)c(c2)O3)O1,0.0
+Cn1c[nH+]cc1[C@](N)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc1nnnn12,0.0
+Cn1c[nH+]cc1[C@](N)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc1nccn12,0.0
+N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)NC(=O)C[N@H+](Cc1ccccc1)Cc1cncn1C2,0.0
+N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)C(=O)NCCNC(=O)Cc1cncn1C2,0.0
+N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)N1CCN(CCc3cncn3C2)CC1=O,0.0
+Cc1c[nH]c2c(Cl)cc3c(c12)[C@@H](C1CCN(C(=O)Cc2cc[n+]([O-])cc2)CC1)c1ncc(Br)cc1CC3,0.0
+O=C(Nc1cc[n+]([O-])cc1)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1,0.0
+Cc1ccc(CC(=O)Nc2ccc(NC(=O)CCCc3ccccc3)cc2C(=O)c2ccccc2)cc1,0.0
+Cc1nnc(CN(Cc2ccc(F)cc2F)C(=O)c2ccc3ccccc3n2)n1Cc1ccc(C#N)cc1,0.0
+Cn1c[nH+]cc1[C@](N)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)nc1nccn12,0.0
+Cn1c[nH+]cc1[C@](N)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)nc1nncn12,0.0
+O=C(Nc1ccc[n+]([O-])c1)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1,0.0
+N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)N1CC[C@@H]([NH2+]CCc3cncn3C2)C1=O,0.0
+N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)N1CC[C@@H](NC(=O)Cc3cncn3C2)C1=O,0.0
+Cc1nnc2cc(-c3cccc(Cl)c3)c3cc([C@](N)(c4ccc(Cl)cc4)c4c[nH+]cn4C)ccc3n12,0.0
+N#Cc1ccc(Cn2cnnc2CN(CCc2ccc(F)cc2)C(=O)c2ccc3ccccc3n2)cc1,0.0
+O=C(Cc1cc[n+]([O-])cc1)N1CCN([C@H]2c3ncc(Br)cc3CCc3cc(Cl)cc(Cl)c32)CC1,0.0
+N#CN/C(=N/c1ccc2c(c1)COCO2)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1,0.0
+O=P([O-])([O-])[C@H](Nc1[nH+]ccc2ccccc12)[P@@](=O)([O-])O,0.0
+O=P([O-])([O-])[C@](O)(CC[NH2+]CCCCc1ccccc1)[P@@](=O)([O-])O,0.0
+C[N@H+](CCc1ccccc1)CC[C@@](O)(P(=O)([O-])[O-])[P@@](=O)([O-])O,0.0
+O=P([O-])([O-])[C@@H](Cn1cnc2ccccc21)[P@@](=O)([O-])O,0.0
+O=P([O-])([O-])[C@H](Cn1cnc2c(Cl)ncnc21)[P@@](=O)([O-])O,0.0
+C[N@H+](CCCCc1ccccc1)CC[C@@](O)(P(=O)([O-])[O-])[P@@](=O)([O-])O,0.0
+C[N@H+](CCCc1ccccc1)CC[C@@](O)(P(=O)([O-])[O-])[P@@](=O)([O-])O,0.0
+Nc1ccccc1C[C@@](O)(P(=O)([O-])[O-])[P@@](=O)([O-])O,0.0
+Cc1cccc(N[C@@H](P(=O)([O-])[O-])[P@@](=O)([O-])O)[nH+]1,0.0
+O=P([O-])([O-])[C@](O)(Cc1cnc2ccccn12)[P@@](=O)([O-])O,0.0
+Cc1ccc[nH+]c1N[C@@H](P(=O)([O-])[O-])[P@@](=O)([O-])O,0.0
+Cc1cc[nH+]c(N[C@@H](P(=O)([O-])[O-])[P@@](=O)([O-])O)c1,0.0
+Cc1ccc[nH+]c1NC[C@@H](P(=O)([O-])[O-])[P@@](=O)([O-])O,0.0
+O=P([O-])([O-])[C@](O)(Cc1ccccc1)[P@@](=O)([O-])O,0.0
+O=P([O-])([O-])[C@H](CNc1cccc[nH+]1)[P@@](=O)([O-])O,0.0
+O=P([O-])([O-])[C@](O)(CCc1cccnc1)[P@@](=O)([O-])O,0.0
+O=P([O-])([O-])[C@H](Nc1cccc[nH+]1)[P@@](=O)([O-])O,0.0
+O=P([O-])([O-])[C@@H](Nc1cccnc1)[P@@](=O)([O-])O,0.0
+O=P([O-])([O-])[C@H]([NH2+]C1CCCCCC1)[P@@](=O)([O-])O,0.0
+CCCCCCCC[C@@](O)(P(=O)([O-])[O-])[P@@](=O)([O-])O,0.0
+CCCCCCCCC[C@@](O)(P(=O)([O-])[O-])[P@@](=O)([O-])O,0.0
+O=P([O-])([O-])[C@H](Nc1ccc(Br)cn1)[P@@](=O)([O-])O,0.0
+O=P([O-])([O-])[C@H](Cc1ccccn1)[P@@](=O)([O-])O,0.0
+O=P([O-])([O-])[C@](O)(Cc1ccccn1)[P@@](=O)([O-])O,0.0
+Cc1csc(N[C@@H](P(=O)([O-])[O-])[P@@](=O)([O-])O)n1,0.0
+O=P([O-])([O-])[C@H](Cc1cccnc1)[P@@](=O)([O-])O,0.0
+CCCCCC[C@H](P(=O)([O-])[O-])[P@@](=O)([O-])O,0.0
+O=P([O-])([O-])[C@](O)(Cc1cccnc1)[P@@](=O)([O-])O,0.0
+O=P([O-])([O-])[C@H]([NH2+]C1CCCCC1)[P@@](=O)([O-])O,0.0
+O=P([O-])([O-])[C@H]([NH2+]C1CCCCCCC1)[P@@](=O)([O-])O,0.0
+O=P([O-])([O-])[C@](O)(C[C@H]1CCCC[NH2+]1)[P@@](=O)([O-])O,0.0
+O=P([O-])([O-])[C@](O)(Cc1ccncc1)[P@@](=O)([O-])O,0.0
+CCCCCCCCCC[C@@](O)(P(=O)([O-])[O-])[P@@](=O)([O-])O,0.0
+CCCCCCC[C@@](O)(P(=O)([O-])[O-])[P@@](=O)([O-])O,0.0
+CCCCC[C@@](O)(P(=O)([O-])[O-])[P@@](=O)([O-])O,0.0
+C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC21O[C@H](c2ccccc2)[C@@H](c2ccccc2)O1,0.0
+C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1ccc2ccccc2c1,0.0
+C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2[C@H](O)c1cccc2ccccc12,0.0
+COc1c(O)ccc2c1C1=C(/C(=C/c3ccc(-c4ccccc4)cc3)O2)[C@@H]2C(C)=CC(C)(C)N[C@H]2C=C1,0.0
+C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@]21OC[C@@H](c2ccccc2)O1,0.0
+COc1c(O)ccc2c1C1=C(/C(=C/c3cccc(-c4ccccc4)c3)O2)[C@@H]2C(C)=CC(C)(C)N[C@H]2C=C1,0.0
+COc1c(O)ccc2c1C1=C(/C(=C/c3cccc(-c4cccnc4)c3)O2)[C@@H]2C(C)=CC(C)(C)N[C@H]2C=C1,0.0
+C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1ccc(Oc2ccccc2)cc1,0.0
+C[C@]12Cn3c[nH+]c(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1csc2ccccc12,0.0
+C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1ccc(F)cc1,0.0
+CC(C)(C[C@](O)(Cc1ccc2ccccc2c1)C(=O)Nc1ccc2c(c1)COC2=O)c1ccccc1,0.0
+CC(C)(C[C@](O)(Cc1ccc(-c2ccccc2)cc1)C(=O)Nc1ccc2c(c1)COC2=O)c1ccccc1,0.0
+C[C@]12Cn3c[nH+]c(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1ccccc1,0.0
+COc1c(O)ccc2c1C1=C(/C(=C/c3cccc(Oc4ccccc4)c3)O2)[C@@H]2C(C)=CC(C)(C)N[C@H]2C=C1,0.0
+COc1cccc(S(=O)(=O)[N-]c2ccc(-c3ccc4c(cnn4-c4ccc(F)cc4)c3)c(C(F)(F)F)c2)c1,0.0
+C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2[C@@H](O)c1coc2ccccc12,0.0
+CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CS[C@@H]2CCOC2=O)O1,0.0
+C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1cc2ccccc2s1,0.0
+Cc1noc(=O)c2ccc(NC(=O)[C@](O)(CC(C)(C)c3cccc4c3OCC4)C(F)(F)F)cc12,0.0
+CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(Cc3ccc(F)cc3)C2)cn1,0.0
+C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2[C@H](O)c1ccc(F)cc1,0.0
+Cc1noc(=O)c2ccc(NC(=O)[C@](O)(CC(C)(C)c3cc(F)ccc3O)C(F)(F)F)cc12,0.0
+C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)NC1CCCCC1)C(=O)CO,0.0
+CC(C)(C[C@](O)(Cc1ccccc1)C(=O)Nc1ccc2c(c1)COC2=O)c1ccccc1,0.0
+C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@H](O)c1ccc(F)nc1,0.0
+CC1=CC(C)(C)Nc2ccc3c(c21)C(=C1SCCCS1)Oc1ccc(F)cc1-3,0.0
+CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(COCC[NH+]3CCCC3)C2)cc1,0.0
+C[C@]12Cn3c[nH+]c(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1ccccn1,0.0
+CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccncc1C)Oc1ccc(F)cc1-3,0.0
+CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccsc1)Oc1ccc(F)cc1-3,0.0
+COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1cccc(C)c1F)O2)C(C)=CC(C)(C)N3,0.0
+COc1c(O)ccc2c1C1=C(/C(=C/c3cccc(-c4ccsc4)c3)O2)[C@@H]2C(C)=CC(C)(C)N[C@H]2C=C1,0.0
+CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(P(=O)(c4ccccc4)c4ccccc4)cc3)C[C@@]21C,0.0
+CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(Cc3ccc(F)cc3)C2)cc1,0.0
+CC(C)(C[C@](O)(C(=O)Nc1ccc2c(c1)COC2=O)C(F)(F)F)c1cc(F)ccc1O,0.0
+CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ncccc1C)Oc1ccc(F)cc1-3,0.0
+Cc1noc(C)c1-c1ccc(CNC(=O)c2cnc3c(c(C)nn3Cc3ccccn3)c2Cl)cc1,0.0
+CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(Oc4ccccc4)cc3)C[C@@]21C,0.0
+C[NH+]1CCN(C[C@]23Cc4cnn(-c5ccc(F)cc5)c4C=C2CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)C3)CC1,0.0
+Cc1ccc([C@@](C)(O)[C@H]2CCCC3=Cc4c(-c5ccc(F)cc5)[nH+]cn4C[C@@]32C)s1,0.0
+Cc1cc(N2CCN(c3ncccn3)CC2)[nH+]c2ccc(NC(=O)[C@H]3CC[C@H](C)CC3)cc12,0.0
+OCCNc1nc(Nc2cc(-c3ccccc3)ccc2O)nc(N2CCCC2)n1,0.0
+O=C(NC[C@H]1[NH2+][C@H](CO)[C@H](O)[C@@H]1O)c1cccc2ccccc12,0.0
+Cc1cc(N2CCC(C)CC2)[nH+]c2ccc(NC(=O)[C@H]3CC[C@H](C)CC3)cc12,0.0
+Cc1cc(N2CCCCC2)[nH+]c2ccc(NC(=O)[C@H]3CC[C@H](C)CC3)cc12,0.0
+CCC[C@H]1CC[C@H](C(=O)Nc2ccc3[nH+]c(N4CCOCC4)cc(C)c3c2)CC1,0.0
+CN(C)c1cccc2c(S(=O)(=O)NCCCCCC(=O)NC[C@H]3[NH2+][C@H](CO)[C@H](O)[C@@H]3O)cccc12,0.0
+Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3cc(C)on3)cc2)cc1,0.0
+Cc1cc(N2CCOCC2)[nH+]c2ccc(NC(=O)C3CCCCC3)cc12,0.0
+CN(C)c1cccc2c(S(=O)(=O)NC[C@H]3[NH2+][C@H](CO)[C@H](O)[C@@H]3O)cccc12,0.0
+CCCCCCCCCC(=O)N[C@H](C[NH2+][C@@H]1C=C(CO)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)c1ccccc1,0.0
+CCCCCCCCCn1cc(C[NH2+][C@@H]2[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)nn1,0.0
+CCCCCCCCCC(=O)N[C@@H](C[NH2+][C@@H]1C=C(CO)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)c1ccccc1,0.0
+O=C(CCc1ccccc1)NC[C@@H]1[NH2+][C@H](CO)[C@H](O)[C@@H]1O,0.0
+CCN(CC)c1cc(C)c2cc(NC(=O)[C@H]3CC[C@H](C)CC3)ccc2[nH+]1,0.0
+CCCCCCCCCC(=O)N[C@H](C[NH2+][C@@H]1C=C(CO)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)c1ccccc1,0.0
+Cc1cc(N2CCOCC2)[nH+]c2ccc(NC(=O)C3CC3)cc12,0.0
+OCCNc1nc(Nc2cc(Cl)ccc2O)nc(N2CCCC2)n1,0.0
+CCCCCCCCCCn1cc(C[NH2+][C@@H]2[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)nn1,0.0
+CCCCCCCCCCCCn1cc(C[NH2+][C@@H]2[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)nn1,0.0
+CCCCCCCCCCCCCCn1cc(C[NH2+][C@@H]2[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)nn1,0.0
+CCOc1ccc(Cl)cc1Nc1nc(NCCO)nc(N2CCCC2)n1,0.0
+COc1ccc(Cl)cc1Nc1nc(NCCO)nc(N2CCCC2)n1,0.0
+CCOc1ccccc1Nc1nc(NCCO)nc(N2CCCC2)n1,0.0
+CCCCCCCCCC[NH2+][C@H]1C[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O,0.0
+CCCCCCCC[NH2+][C@@H]1C=C(CO)[C@@H](O)[C@@H](O)[C@@H]1O,0.0
+CCCCCC[NH2+][C@H]1C[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O,0.0
+CCCCCC[NH2+][C@@H]1C=C(CO)[C@@H](O)[C@@H](O)[C@@H]1O,0.0
+CCCCCCCCCC[NH2+][C@@H]1C=C(CO)[C@@H](O)[C@@H](O)[C@@H]1O,0.0
+CCCCCCCCC[C@H]1[NH2+]C[C@@H](O)[C@H](O)[C@H]1O,0.0
+CCCCCC[C@H]1[NH2+]C[C@@H](O)[C@H](O)[C@H]1O,0.0
+CCCCCCCCCCCCCCCCCC[NH2+][C@@H]1C=C(CO)[C@@H](O)[C@@H](O)[C@@H]1O,0.0
+CCCCCCCCCCCCCC[NH2+][C@@H]1C=C(CO)[C@@H](O)[C@@H](O)[C@@H]1O,0.0
+O=C(NCCc1ccccc1)Nc1ccc2c(c1)Cc1c-2[nH]c(=O)c2nccn12,0.0
+O=C(Nc1cccc(Br)c1)OCc1cn(-c2cc3nc(C(=O)[O-])c([O-])nc3cc2C(F)(F)F)cn1,0.0
+O=C([O-])Cn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(-n3ccc(CNC(=O)NCc4ccccc4)c3)cc21,0.0
+O=C(Nc1ccccc1)N[C@@H]1c2ccccc2-c2[nH]c(=O)c3nc(C(=O)[O-])cn3c21,0.0
+O=C([O-])c1cn2c3c([nH]c(=O)c2n1)-c1cccc(C/C([O-])=N/S(=O)(=O)c2ccccc2)c1C3,0.0
+O=C(Cc1cccc2ccccc12)N1CCC(C[NH2+]CCCC[NH+]2CCCCC2)CC1,0.0
+O=C(Nc1ccccc1)OCc1cn(-c2cc3nc(C(=O)[O-])c(=O)[nH]c3cc2[N+](=O)[O-])ccc1=O,0.0
+O=C(NCc1ccccc1)Nc1ccc2c(c1)Cc1c-2[nH]c(=O)c2nccn12,0.0
+O=C(NCc1ccn(-c2cc3[nH]c(=O)c(=O)[nH]c3cc2C(F)(F)F)c1)Nc1ccc(C(=O)[O-])cc1,0.0
+O=c1c2cc(F)ccc2nc(/C=C/c2cccc(N3CCCC3)[nH+]2)n1-c1ccccc1Cl,0.0
+O=C([O-])Cn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(-n3ccc(CNC(=O)c4ccccc4)c3)cc21,0.0
+O=C(Cc1ccccc1)Nc1ccc2c(c1)Cc1c-2[nH]c(=O)c2nccn12,0.0
+O=C(Nc1ccc2c(c1)Cc1c-2[nH]c(=O)c2nccn12)c1ccccc1,0.0
+O=C([O-])Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccc(CNC(=O)CCc4ccccc4)c3)cc21,0.0
+O=c1c2cc(F)ccc2nc(CNc2cccc(C[NH+]3CCCC3)c2)n1-c1ccccc1Cl,0.0
+O=c1c2cc(F)ccc2nc(/C=C/c2ccccc2F)n1-c1ccccc1Cl,0.0
+O=C(NCc1ccn(-c2cc3[nH]c(=O)c(=O)[nH]c3cc2[N+](=O)[O-])c1)Nc1ccncc1,0.0
+COc1ccc(NC(=O)NCc2cc([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c23)cc1,0.0
+CC[NH+](CC)Cc1cccc(/C=C/c2nc3ccc(F)cc3c(=O)n2-c2ccccc2Cl)n1,0.0
+O=c1[nH]c2cc(-n3cnc(-c4ccccc4)c3)c([N+](=O)[O-])cc2nc1[O-],0.0
+O=C([O-])Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccc(/C=N/OCc4ccccc4)c3)cc21,0.0
+O=c1c2cc(F)ccc2nc(CCc2ccccc2F)n1-c1ccccc1Cl,0.0
+O=C([O-])Cn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(-n3ccc(CNC(=O)Cc4ccccc4)c3)cc21,0.0
+O=C(Cc1cccc2ccccc12)N1CCC(C[NH2+]CCCC[NH2+]CC2CCCCC2)CC1,0.0
+N#Cc1cccc(NCc2nc3ccc(F)cc3c(=O)n2-c2ccccc2Cl)c1,0.0
+O=c1[nH]c2c(n3ccnc13)C1(CC[NH2+]CC1)c1ccccc1-2,0.0
+O=C([O-])Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccc(CNC(=O)NCCc4ccncc4)c3)cc21,0.0
+C[N@H+](Cc1ccccc1)Cc1ccn(-c2cc3[nH]c(=O)c(=O)[nH]c3cc2[N+](=O)[O-])c1,0.0
+O=C([O-])Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccc(CNC(=O)c4ccncc4)c3)cc21,0.0
+O=c1[nH]c2c(n3ccnc13)[C@]1(CC[NH2+]C1)c1ccccc1-2,0.0
+COc1cc(C(=O)NCc2cc([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c23)cc(OC)c1OC,0.0
+C[N@@H+]1CCC[C@]12c1ccccc1-c1[nH]c(=O)c3nccn3c12,0.0
+O=C(Nc1ccccc1)Nc1ccc2c(c1)Cc1c-2[nH]c(=O)c2nccn12,0.0
+O=C(Cc1cccc2ccccc12)N1CCC(C[NH2+]CCCC[NH2+]C[C@@H]2CCC[NH2+]C2)CC1,0.0
+O=C(Cc1cccc2ccccc12)N1CCC(C[NH2+]CCCC[NH2+]C[C@@H]2CCC[NH2+]2)CC1,0.0
+O=C([O-])c1cn2c3c(nc([O-])c2n1)-c1ccccc1[C@H]3n1cccc1,0.0
+O=C([O-])c1ccccc1NCc1cc([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c12,0.0
+NC(=O)C[C@@H](NC(=O)Cc1cccc2ccccc12)C(=O)N1CCC(C[NH2+]CCCC[NH2+]CC2CC[NH2+]CC2)CC1,0.0
+C[N@@H+]1CCC[C@@H]1CC[NH2+]CCCC[NH2+]CC1CCN(C(=O)Cc2cccc3ccccc23)CC1,0.0
+N[C@H](Cc1c(-c2nnn(Cc3ccccc3)n2)o[nH]c1=O)C(=O)[O-],0.0
+O=C([O-])Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccc(C[N@H+]4CC[C@H](c5ccccc5)CC4)c3)cc21,0.0
+O=C([O-])Cn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(-n3ccc(CNC(=O)Nc4ccc(C(F)(F)F)cc4)c3)cc21,0.0
+O=C([O-])Cn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(-n3ccc(CNC(=O)Nc4ccc(Br)cc4)c3)cc21,0.0
+O=C([O-])Cn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(-n3ccc(CNC(=O)Nc4ccc([N+](=O)[O-])cc4)c3)cc21,0.0
+CCOC(=O)c1ccc(NC(=O)NCc2ccn(-c3cc4c(cc3C(F)(F)F)[nH]c(=O)c(=O)n4CC(=O)[O-])c2)cc1,0.0
+O=C([O-])Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccc(CN4CC[NH+](Cc5ccccc5)CC4)c3)cc21,0.0
+O=C([O-])Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccc(CN4CC[NH+](CCc5ccccc5)CC4)c3)cc21,0.0
+C[N@@H+]1CCC[C@]12c1ccccc1-c1[nH]c(=O)c3nccn3c12,0.0
+[NH3+][C@@H](C[C@@H](C/C=C/c1cccc2ccccc12)C(=O)[O-])C(=O)[O-],0.0
+N[C@H](Cc1c(-c2nnn(Cc3ccccc3)n2)o[nH]c1=O)C(=O)[O-],0.0
+O=C([O-])Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccc(C[NH+]4CCCCC4)c3)cc21,0.0
+O=C([O-])c1cn2c3c([nH]c(=O)c2n1)-c1ccc(F)cc1C3,0.0
+[NH3+][C@@H](C[C@@H](C/C=C/c1ccc(-c2ccccc2)cc1)C(=O)[O-])C(=O)[O-],0.0
+[NH3+][C@@H](C[C@@H](C/C=C/c1ccc2ccccc2c1)C(=O)[O-])C(=O)[O-],0.0
+O=C([O-])c1cn2c3c([nH]c(=O)c2n1)-c1ccccc1C3,0.0
+Nc1ccc2c(c1)Cc1c-2[nH]c(=O)c2nc(C(=O)[O-])cn12,0.0
+Cc1cn(C[C@H]([NH3+])C(=O)[O-])c(=O)n(Cc2cc(-c3ccccc3)sc2C(=O)[O-])c1=O,0.0
+CC[C@H](C)N1CCc2c([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c3c2C1,0.0
+CCOC(=O)c1cn2c3c(nc([O-])c2n1)-c1ccccc1C3,0.0
+[NH3+][C@@H](Cn1cc(F)c(=O)n(Cc2ccccc2C(=O)[O-])c1=O)C(=O)[O-],0.0
+O=C([O-])Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccc(C[NH2+]CCCc4ccccc4)c3)cc21,0.0
+[NH3+][C@@H](Cn1cc(I)c(=O)n(Cc2ccccc2C(=O)[O-])c1=O)C(=O)[O-],0.0
+CC[C@H](C)N1CCc2c(Br)cc3[nH]c(=O)c(=O)[nH]c3c2C1,0.0
+Cc1cn(C[C@H]([NH3+])C(=O)[O-])c(=O)n(Cc2ccccc2C(=O)[O-])c1=O,0.0
+[NH3+][C@@H](Cn1cc(Br)c(=O)n(Cc2ccccc2C(=O)[O-])c1=O)C(=O)[O-],0.0
+CC(C)N1CCc2c([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c3c2C1,0.0
+CN1CCc2c(c([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c23)C1,0.0
+CC(C)CCN1CCc2c(Br)cc3[nH]c(=O)c(=O)[nH]c3c2C1,0.0
+[NH3+][C@@H](Cn1cc(C(F)(F)F)c(=O)n(Cc2ccsc2C(=O)[O-])c1=O)C(=O)[O-],0.0
+O=C([O-])c1cn(C[C@H]2CC[C@H]3C[NH2+][C@H](C(=O)[O-])C[C@H]3C2)cn1,0.0
+[NH3+][C@@H](C[C@@H](C/C=C/c1ccccc1)C(=O)[O-])C(=O)[O-],0.0
+CCN1CCc2c(c([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c23)C1,0.0
+[NH3+]Cc1ccn(-c2cc3c(cc2[N+](=O)[O-])[nH]c(=O)c(=O)n3CC(=O)[O-])c1,0.0
+CCN1CCc2c([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c3c2C1,0.0
+O=c1[nH]c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2cc1-c1nnn[n-]1,0.0
+[NH3+][C@@H](C[C@@H](C/C=C/c1ccc(Cl)c(Cl)c1)C(=O)[O-])C(=O)[O-],0.0
+CN1CCc2c([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c3c2C1,0.0
+O=c1[nH]c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2cc1P(=O)([O-])[O-],0.0
+C[C@H]1CN(c2ccc(C(=O)Nc3cc(-c4ccccc4)ccc3N)cn2)CCN1C(=O)OCc1ccccc1,0.0
+O=C(CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O)NO,0.0
+Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1,0.0
+O=C(NO)c1cnc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)nc1,0.0
+Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(N2CCC3(CC[NH2+]C3)CC2)nc1,0.0
+COc1ccc(NCc2ccc(C(=O)Nc3cc(-c4ccccc4)ccc3N)cc2)cc1OC,0.0
+O=C(NO)c1ccc(CNC(=O)c2ccc(-c3ccccc3)cc2)cc1,0.0
+CC(C)(C)c1[nH]c2ccccc2c1[C@H]1CCC[N@@H+](Cc2ccc(/C=C/C(=O)NO)cc2F)C1,0.0
+Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1,0.0
+O=C1N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCCCC(=O)[C@@H]2CO2)C(=O)N[C@H]1Cc1ccccc1,0.0
+O=CN(O)CCCCCC(C(=O)Nc1cnc2ccccc2c1)C(=O)Nc1cnc2ccccc2c1,0.0
+O=C(/C=C/c1ccc(C[N@H+]2CC[C@H](c3c[nH]c4ccccc43)CC2)cc1)NO,0.0
+CC(=O)CCCCC[C@H](NC(=O)[C@H]1CC[N@H+](C)CC1)c1ncc(-c2ccc3ccccc3c2)[nH]1,0.0
+COc1ccc(NCc2ccc(C(=O)Nc3cc(-c4cccs4)ccc3O)cc2)cc1OC,0.0
+O=C(NO)c1ccc(CNC(=O)c2ccc3ccccc3c2)cc1,0.0
+O=C(/C=C/c1ccc(C[N@@H+](CCc2c[nH]c3ccccc23)C2CCOCC2)cc1)NO,0.0
+Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1,0.0
+O=C(/C=C/c1ccc(C[NH2+]CCCc2c[nH]c3ccccc23)cc1)NO,0.0
+O=C(NO)c1ccc(CNC(=O)c2cccc3ccccc23)cc1,0.0
+COC(=O)NCc1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2N)cc1,0.0
+Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc2nccnc2c1,0.0
+O=C(/C=C/c1ccc(C[NH2+]CCCCc2c[nH]c3ccccc23)cc1)NO,0.0
+Nc1ccc(-c2ccsc2)cc1NC(=O)c1ccc(N2CCC3(CC[NH2+]C3)CC2)nc1,0.0
+Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1,0.0
+COc1ccc(NCc2ccc(C(=O)Nc3cc(-c4ccoc4)ccc3N)cc2)cc1OC,0.0
+[NH3+][C@@H](Cc1ccccc1)C(=O)Nc1ccccc1-c1ccc(NC(=O)CCCCCCC(=O)NO)cc1,0.0
+O=C(/C=C/c1ccc(CNC(=O)c2ccc(N3CCCC3)cc2)cc1)NO,0.0
+CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCCN(O)C=O)NC(=O)[C@H]2CCCCN2C1=O,0.0
+O=C(/C=C/c1ccc2c(c1)nc(CCc1ccccc1)n2CC[NH+]1CCCC1)NO,0.0
+O=C(/C=C/c1ccc2c(c1)C(=O)N([C@H](COC(=O)c1ccccc1)c1ccccc1)C2=O)NO,0.0
+O=C(CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O)NO,0.0
+O=C(NO)c1cnc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)nc1,0.0
+O=C(/C=C/c1ccc(C[N@@H+](CCOC(=O)NCc2ccoc2)CCc2c[nH]c3ccccc23)cc1)NO,0.0
+CC(C)C[C@H]1CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCCC(=O)NO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1,0.0
+O=C(NO)c1ccc(CNC(=O)c2ccc(-c3ccccc3)cc2)cc1,0.0
+CC(C)(C)c1[nH]c2ccccc2c1[C@H]1CCC[N@@H+](Cc2ccc(/C=C/C(=O)NO)cc2F)C1,0.0
+O=C(NC[C@H]1CC[C@H](C(=O)NO)CC1)c1ccc(-c2ccccc2)cc1,0.0
+O=C1N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCCCC(=O)[C@@H]2CO2)C(=O)N[C@H]1Cc1ccccc1,0.0
+O=CN(O)CCCCCC(C(=O)Nc1cnc2ccccc2c1)C(=O)Nc1cnc2ccccc2c1,0.0
+O=C(/C=C/c1ccc(C[N@H+]2CC[C@H](c3c[nH]c4ccccc43)CC2)cc1)NO,0.0
+Cc1c(-c2ccccc2)[nH+]c(-c2cccc(/C=C/C(=O)NO)c2)n1CCc1ccccc1,0.0
+O=C(NO)c1ccc(CN2c3ccccc3NC(=O)[C@H]2CCc2ccccc2)cc1,0.0
+O=C(NO)c1ccc(CNC(=O)c2ccc3ccccc3c2)cc1,0.0
+O=C(/C=C/c1ccc(C[N@@H+](CCc2c[nH]c3ccccc23)C2CCOCC2)cc1)NO,0.0
+O=C(/C=C/c1ccc(C[NH2+]CCCc2c[nH]c3ccccc23)cc1)NO,0.0
+O=C(NO)c1ccc(CNC(=O)c2cccc3ccccc23)cc1,0.0
+O=CN(O)CCCCCC(C(=O)Nc1ccc2ncccc2c1)C(=O)Nc1ccc2ncccc2c1,0.0
+Cc1[nH+]c(-c2cccc(/C=C/C(=O)NO)c2)n(CCc2ccccc2)c1-c1ccccc1,0.0
+Cc1nc(-c2cccc(/C=C/C(=O)NO)c2)n(CCN2CCOCC2)c1Cc1ccccc1,0.0
+O=C(/C=C/c1cccc(-c2nc3ccccc3n2CC[NH+]2CCCCC2)c1)NO,0.0
+Cc1c(Cc2ccccc2)[nH+]c(-c2cccc(/C=C/C(=O)NO)c2)n1CCc1ccccc1,0.0
+Cc1c(-c2ccccc2)[nH+]c(-c2cccc(/C=C/C(=O)NO)c2)n1CCN1CCOCC1,0.0
+O=C(/C=C/c1ccc(CNC(=O)c2ccc(N3CCN(Cc4cccnc4)CC3)cc2)cc1)NO,0.0
+O=C(/C=C/c1ccc(C[NH2+]CCCCc2c[nH]c3ccccc23)cc1)NO,0.0
+O=C(/C=C/c1cccc(-c2nc3ccccc3n2CCN2CCOCC2)c1)NO,0.0
+O=C(/C=C/c1cccc(-c2nc3ccccc3n2C2CCCCC2)c1)NO,0.0
+O=C(/C=C/c1ccc(CNC(=O)c2ccc(N3CCCC3)cc2)cc1)NO,0.0
+CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCCN(O)C=O)NC(=O)[C@H]2CCCCN2C1=O,0.0
+C[C@@H](c1ccccc1)n1c(-c2cccc(/C=C/C(=O)NO)c2)nc2ccccc21,0.0
+O=C(/C=C/c1ccc(C[N@H+]2CCc3c([nH]c4ccccc34)C2)cc1)NO,0.0
+CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O,0.0
+O=C(/C=C/c1cccc(-c2nc3ccccc3n2-c2ccccc2)c1)NO,0.0
+O=C(NO)c1cnc(N2CCN([C@H](/C=C/c3ccc(F)cc3)CO)CC2)nc1,0.0
+O=C(/C=C/c1ccc2c(c1)nc(CCc1ccccc1)n2CC[NH+]1CCCC1)NO,0.0
+O=C(NO)c1ccc(CN2c3ccccc3NC(=O)[C@@H]2Cc2ccccc2)cc1,0.0
+O=C(/C=C/c1ccc(CNCCc2coc3ccccc23)cc1)NO,0.0
+O=C(/C=C/c1cccc(-c2nc3ccccc3n2CC[NH+]2CCCC2)c1)NO,0.0
+CC[N@@H+]1CCC[C@@H](n2c(Cc3ccccc3)nc(C)c2-c2cccc(/C=C/C(=O)NO)c2)C1,0.0
+O=C(/C=C/c1ccc(C(=O)N/N=C/c2ccc(O)c(O)c2O)cc1)NO,0.0
+CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCOc2ccccc2)NC1=O,0.0
+O=C(/C=C/c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O)NO,0.0
+O=C(/C=C/c1cccc(-c2nc3ccccc3n2CC2CC[NH2+]CC2)c1)NO,0.0
+O=C(/C=C/c1ccc(C[NH2+]Cc2c[nH]c3ccccc23)cc1)NO,0.0
+O=C(/C=C/c1cccc(C(=O)c2cc3ccccc3[nH]2)c1)NO,0.0
+O=C(c1cccc(Cc2ccccc2)c1)c1ccc2cccnc2c1O,0.0
+O=C(NCCCNC(=O)c1ccc2cc(O)c(O)cc2c1)c1ccc2cc(O)c(O)cc2c1,0.0
+O=C(c1cccc(Cc2ccccc2)c1)c1ncc2cccnc2c1O,0.0
+O=C(NCc1ccccn1)c1c2c(c([O-])c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2,0.0
+O=C(c1cc(Cc2ccccc2)cc(CN2CCCS2(=O)=O)c1)c1ncc2cccnc2c1O,0.0
+O=C(/C=C/c1ccc(O)c(O)c1)NC[C@@H](OC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)[O-],0.0
+CN(C(=O)C(=O)N1CCCC1)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c2ncccc12,0.0
+O=C(NCc1ccc(F)cc1)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O,0.0
+O=C(NCc1ccc(F)cc1)c1nc(Cc2ccccc2)[nH]c(=O)c1O,0.0
+CN1C(=O)C[C@H](c2nc(C(=O)NCc3ccc(F)cc3)c(O)c3ncccc23)N(C)C1=O,0.0
+CC(=O)N1CCN(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c3ncccc23)CC1,0.0
+O=C(/C=C\c1ccc(O)c(O)c1)O[C@H]1C[C@](O)(C(=O)[O-])C[C@H](OC(=O)/C=C\c2ccc(O)c(O)c2)[C@H]1O,0.0
+O=C([O-])C(=O)CC(=O)c1cccc(OCc2ccccc2COc2cccc(C(=O)/C=C(\[O-])C(=O)[O-])c2)c1,0.0
+COc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)[C@@H]2O,0.0
+COc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)[C@@H]2SCCC(=O)N1CC[NH2+]CC1,0.0
+O=C1c2c(c(-c3c(F)cccc3F)c3cccnc3c2O)CN1Cc1ccc(F)cc1,0.0
+COc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C21CC1,0.0
+O=C1C[C@@H](c2nc(C(=O)NCc3ccc(F)cc3)c(O)c3ncccc23)NC(=O)N1,0.0
+O=C(O[C@@H](C(=O)[O-])[C@@H](OC(=O)c1cc(O)c(O)c(O)c1)C(=O)[O-])c1cc(O)c(O)c(O)c1,0.0
+CCN1CCN(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c3ncccc23)C(=O)C1=O,0.0
+O=C1/C(=C/c2ccc(O)c(O)c2)CCC/C1=C\c1ccc(O)c(O)c1,0.0
+O=C1/C(=C/c2ccc(O)c(O)c2)CNC/C1=C\c1ccc(O)c(O)c1,0.0
+O=C1c2c(c(O)c3ncccc3c2O)C(=O)N1Cc1ccc(F)cc1,0.0
+CCOC(=O)c1ccccc1-c1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2,0.0
+C=C1c2c(c(O)c3ncccc3c2OC)C(=O)N1Cc1ccc(F)cc1,0.0
+CNC(=O)C(=O)N(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c2ncccc12,0.0
+O=C1/C(=C/c2ccc(O)c(O)c2)COC/C1=C\c1ccc(O)c(O)c1,0.0
+C[NH+]1CCN(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c3ncccc23)CC1,0.0
+O=C(/C=C/c1ccc(O)c(O)c1)CC(=O)/C=C/c1ccc(O)c(O)c1,0.0
+O=C(NCc1ccccc1)c1nc(-c2ccccc2)[nH]c(=O)c1O,0.0
+COc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2=O,0.0
+O=C(/C=C\c1ccc(O)c(O)c1)O[C@H]1[C@H](O)C[C@](O)(C(=O)[O-])C[C@H]1OC(=O)/C=C\c1ccc(O)c(O)c1,0.0
+O=C1N(Cc2ccc3ccccc3c2)[C@H](/C=C/c2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2ccccc2c1,0.0
+O=C1N(Cc2ccc3ccccc3c2)[C@H](CCc2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2ccccc2c1,0.0
+O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](Cc1ccccc1)C[C@H](O)CN1C(=O)C2(CCOCC2)C[C@@H]1Cc1ccccc1,0.0
+O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](Cc1ccccc1)C[C@H](O)CN1C(=O)C2(CCCCC2)C[C@@H]1Cc1ccccc1,0.0
+CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](CSc1ccc2ccccc2c1)NC(=O)c1cccc2c1CCCN2,0.0
+CC(C)[C@H](C)C(=O)NC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](Oc1ccc(-c2ccccn2)cc1)C(=O)NC(=O)[C@@H](C)C(C)C,0.0
+CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](CSc1ccc2ccccc2c1)NC(=O)c1cccc2ncccc12,0.0
+O=C1N(Cc2ccc3cn[nH]c3c2)[C@H](CCc2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2cn[nH]c2c1,0.0
+O=C1N(Cc2ccc(O)cc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(-c2cc[nH]n2)c1,0.0
+CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](CSc1ccc2ccccc2c1)NC(=O)c1ccnc2ccccc12,0.0
+CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](CSc1ccc2ccccc2c1)NC(=O)c1cccc2c1CCNC2,0.0
+CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](CSc1ccc2ccccc2c1)NC(=O)c1cccc2[nH]ccc12,0.0
+CC(C)[C@H](C)C(=O)NC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](Oc1ccc(CCc2ccccc2)cc1)C(=O)NC(=O)[C@@H](C)C(C)C,0.0
+O=c1oc2c(c(O)c1[C@@H](c1cccc([N-]S(=O)(=O)c3ccc4ccccc4[nH+]3)c1)C1CC1)CCCCCC2,0.0
+O=c1oc2c(c(O)c1[C@@H](c1cccc(NS(=O)(=O)c3cccc4ccccc34)c1)C1CC1)CCCCCC2,0.0
+CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C/C=C/c1ccc(O)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O,0.0
+CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](CSc1ccc2ccccc2c1)NC(=O)c1cccc2c1CCN2,0.0
+COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@@H]2CCCCCCCCOc3c(O)cccc3C(=O)N2)cc1,0.0
+Cc1cc(O)c(C)c(C(=O)N[C@@H](Cc2ccc3ccccc3c2)[C@H](O)C(=O)N2C[C@@H](Cl)C[C@H]2C(=O)NC(C)(C)C)c1,0.0
+O=C1N(Cc2cccc(O)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2ccccc2c1,0.0
+O=C1N(Cc2ccc3[nH]ncc3c2)[C@H](CCc2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2[nH]ncc2c1,0.0
+O=C1N(Cc2ccc3[nH]ccc3c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2[nH]ccc2c1,0.0
+O=C1N(Cc2ccncc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2ccccc2c1,0.0
+O=C1N(Cc2ccc3cn[nH]c3c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2cn[nH]c2c1,0.0
+O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C[C@]1(Cc2ccccc2)N=C[C@@H]([C@@H]2c3ccccc3C[C@H]2O)C1=O)O[C@H]1CCOC1,0.0
+CC[C@H](Cc1ccccc1)c1cc(O)c([C@H](c2cccc([N-]S(=O)(=O)c3cccc4cccnc34)c2)C2CC2)c(=O)o1,0.0
+O=C1N(Cc2ccc3[nH]ncc3c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2[nH]ncc2c1,0.0
+O=C1N(Cc2ccc3[nH]nnc3c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2[nH]nnc2c1,0.0
+O=C1N(Cc2ccc3[nH]cnc3c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2nc[nH]c2c1,0.0
+N/C(=N\O)c1cccc(CN2C(=O)N3[C@@H]([C@@H](O)[C@H]2Cc2ccccc2)[C@H]3Cc2ccccc2)c1,0.0
+COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@@H]2CCCCCCCCCOc3c(O)cccc3C(=O)N2)cc1,0.0
+Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1C,0.0
+Nc1[nH][nH+]c2ccc(CN3C(=O)N(Cc4ccccc4)[C@H](Cc4ccccc4)[C@H](O)[C@H]3CCc3ccccc3)cc12,0.0
+COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@@H]2CCCCCCCOc3c(O)cccc3C(=O)N2)cc1,0.0
+COc1cc(Oc2ccccc2)ccc1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O,0.0
+CCNc1ccc[nH+]c1N(CC)C1CCN(C(=O)c2cc3cc(NC(=O)N4CC[NH+](C)CC4)ccc3[nH]2)CC1,0.0
+CCN1c2ncc(CCc3ccc4ccccc4c3)cc2C(=O)N(C)c2ccc(F)nc21,0.0
+CCN1c2ncc(CCOc3ccc4cc(C(=O)[O-])ccc4c3)cc2C(=O)N(C)c2cccnc21,0.0
+CCNc1ccc[nH+]c1N(CC)C1CCN(C(=O)c2cc3cc(NS(=O)(=O)N4CCN(C)CC4)ccc3[nH]2)CC1,0.0
+CCN1c2ncc(COc3ccc4[nH]ccc4c3)cc2C(=O)N(C)c2ccc(Cl)nc21,0.0
+CCN1c2ncc(CCc3ccccc3)cc2C(=O)N(C)c2ccc(C3=CCC=N3)nc21,0.0
+CCN1c2ncc(COc3cccc4[nH]ccc34)cc2C(=O)N(C)c2ccc(Cl)nc21,0.0
+CCN1c2ncccc2C(=O)N(C)c2ccc(-c3c[nH]c4ccccc34)nc21,0.0
+CCc1ccc[nH+]c1N(C)C1CCN(C(=O)c2cc3cc([N-]S(C)(=O)=O)ccc3[nH]2)CC1,0.0
+CN(c1[nH+]cccc1NC1CC1)C1CCN(C(=O)c2cc3cc([N-]S(C)(=O)=O)ccc3[nH]2)CC1,0.0
+CCc1c([O-])nc(SCC(=O)c2ccc(OC)cc2)nc1Cc1cccc2ccccc12,0.0
+CCN1c2ncc(N(C)C(=O)c3ccccc3)cc2C(=O)N(C)c2ccc(Cl)nc21,0.0
+CC(C)Nc1ccc[nH+]c1N(C1CC1)C1CCN(C(=O)c2cc3cc([N-]S(C)(=O)=O)ccc3[nH]2)CC1,0.0
+CCN1c2ncc(CCOc3ccc(C(=O)[O-])c4ccccc34)cc2C(=O)N(C)c2cccnc21,0.0
+CCN1c2ncc(C[S@](=O)c3ccccc3)cc2C(=O)N(C)c2ccc(Cl)nc21,0.0
+CCN1c2ncc(CS(=O)(=O)c3ccccc3)cc2C(=O)N(C)c2ccc(Cl)nc21,0.0
+CCN1c2ncc(NCc3ccccc3)cc2C(=O)N(C)c2ccc(Cl)nc21,0.0
+CCN1c2ncccc2C(=O)N(C)c2ccc(-c3c[nH]c4ncccc34)nc21,0.0
+CCN1c2ncc(CSc3nc4ccccc4o3)cc2C(=O)Nc2c(C)cc(Cl)nc21,0.0
+CCN1c2ncccc2C(=O)N(C)c2ccc(-c3c[nH]c4c[nH+]ccc34)nc21,0.0
+CCN1c2ncc(CCCc3ccccc3)cc2C(=O)N(C)c2cccnc21,0.0
+CCN1c2ncc(CNc3ccccc3)cc2C(=O)N(C)c2ccc(Cl)nc21,0.0
+O=C1Nc2c(COCCc3ccccc3)ccnc2N(C2CC2)c2ncccc21,0.0
+CCN1c2ncc(CSc3ccccc3)cc2C(=O)N(C)c2ccc(Cl)nc21,0.0
+CCN1c2ncc(CCc3cc[nH+]c(N)c3)cc2C(=O)N(C)c2ccc(Cl)nc21,0.0
+CCN1c2ncc(COc3ccccc3)cc2C(=O)N(C)c2ccc(Cl)nc21,0.0
+O=C1Nc2c(COCc3ccccc3)ccnc2N(C2CC2)c2ncccc21,0.0
+O=C1c2ccccc2C(=O)N1CCOC(=S)N(C(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1,0.0
+CC(C)Nc1cc[nH+]nc1N(C)C1CCN(C(=O)c2cc3cc([N-]S(C)(=O)=O)ccc3[nH]2)CC1,0.0
+O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c2c(nn1-c1ccc(F)cc1)[C@H](Cc1cccc3ccccc13)CCC2,0.0
+O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c2c(nn1-c1ccc(F)cc1)[C@H](Cc1ccc3ccccc3c1)CCC2,0.0
+CC(C)c1c(/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)c(-c2ccc(F)cc2)c2cc(F)ccc2[n+]1[O-],0.0
+CC(C)c1c(C(=O)NCc2ccc(-c3ccccc3)cc2)nc(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-],0.0
+O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c2c(nn1-c1ccc(F)cc1)[C@H](Cc1ccc(-c3ccccc3)cc1)CCC2,0.0
+CC(C)c1c(C(=O)NCc2cccc(-c3ccccc3F)c2)nc(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-],0.0
+CCc1c(C(=O)NCc2ccc(-c3ccccc3)cc2)c2c(n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-])CCCCC2,0.0
+CC(C)c1nc2ccc(Cl)cc2c(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1,0.0
+O=C1C[C@H](O)C[C@@H](/C=C/c2c(-c3ccc(F)cc3)cc(-c3ccccc3)nc2C2CCCCC2)O1,0.0
+C[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]2[C@@H](OC(=O)[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)C1,0.0
+CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2c1C(=O)N(c1ccccc1)CCC2,0.0
+CCc1c(C(=O)N[C@H](CO)c2ccc(-c3ccccc3)cc2)c2c(n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-])CCCC2,0.0
+CC(C)c1nc(C(C)(C)C)cc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1,0.0
+C[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]2[C@@H](OC(=O)c2ccc(F)cc2)C1,0.0
+CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)[C@@H](OCCc2ccccc2)[C@@H]2CC[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]21,0.0
+CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2c3ccccc3[nH]c(=O)c21,0.0
+CC(C)c1cc(-c2ccccc2)nc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1,0.0
+CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2c1C(=O)N(c1ccccc1)Cc1ccccc1-2,0.0
+O=C1C[C@H](O)C[C@@H](C[C@@H]2c3ccc(F)cc3-c3cc(Cl)cc(Cl)c32)O1,0.0
+Cc1ccc(S(=O)(=O)n2nc(C(C)C)c(CC[C@H]3C[C@H](O)CC(=O)O3)c2-c2ccc(F)cc2)cc1,0.0
+O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c2c(nn1-c1ccc(F)cc1)[C@H](CCc1ccccc1)CCC2,0.0
+CCc1nc(-c2ccccc2)cc(-c2ccc(F)cc2)c1CC[C@@H]1C[C@@H](O)CC(=O)O1,0.0
+CC(C)c1cc(-c2ccc(F)cc2)c(OC[C@@H]2C[C@@H](O)CC(=O)O2)c(C(C)C)c1,0.0
+Cc1cc(C)c(/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)c(/C=C/c2ccc(Cl)cc2)c1,0.0
+CCn1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(C)c1C(=O)Nc1ccccc1,0.0
+CC(C)c1c(C(=O)N2CCC[C@@H]2c2ccccc2)nn(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)[O-],0.0
+CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2c3ccccc3n(Cc3ccccc3F)c(=O)c21,0.0
+CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)[C@@H](OC(=O)NCc2ccccc2)[C@@H]2CC[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]21,0.0
+Cn1nnnc1C(/C=C/[C@@H]1C[C@@H](O)CC(=O)O1)=C(c1ccc(F)cc1)c1ccc(F)cc1,0.0
+CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(-c2ccccn2)c1C(=O)Nc1ccccc1,0.0
+C[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]2[C@@H](OC(=O)Oc2ccccc2)C1,0.0
+O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c2c(nn1-c1ccc(F)cc1)[C@H](C/C=C/c1ccccc1)CCC2,0.0
+CC(C)c1c(C(=O)NCc2ccccc2)nc(-c2ccc(F)c(F)c2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-],0.0
+CC(C)c1nc(C2CCCCC2)nc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1,0.0
+CC(C)c1nc(-c2ccc(F)cc2)c(/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)c(C(C)C)n1,0.0
+CCC(CC)(c1ccccc1)c1ccc(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c1,0.0
+O=S(=O)([N-]c1ccc(O)c(-c2c(O)ccc3ccccc23)c1)c1cc(Cl)ccc1Cl,0.0
+CO[C@H]1/C=C\C=C(/C)C(=O)/N=C2/C=C(O)C(=[N-])[C@@H](C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O,0.0
+C=CC/N=C1\C(O)=C/C2=N/C(=O)/C(C)=C/C=C\[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@@H](O)[C@@H](OC)C[C@H](C)C[C@@H]1C2=O,0.0
+Oc1cc(O)c(-c2n[nH]cc2N2CCN(Cc3ccccc3)CC2)cc1Cl,0.0
+CO[C@H]1C[C@H](C)Cc2cc(ccc2O)NC(=O)/C(C)=C/CC[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@H]1O,0.0
+CO[C@H]1/C=C\C=C(/C)C(=O)Nc2ccc(O)c(c2)C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O,0.0
+CO[C@H]1/C=C\C=C(/C)C(=O)Nc2cc(O)c(N)c(c2O)C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O,0.0
+CS(=O)(=O)c1ccc(CN2CCN(c3c[nH]nc3-c3cc(Br)c(O)cc3O)CC2)cc1,0.0
+C=CC/N=C1\C(O)=C/C2=N/C(=O)/C(C)=C/C=C\[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@H](O)[C@@H](OC)C[C@H](C)C[C@@H]1C2=O,0.0
+Nc1ncnc2c1nc(Sc1cc3c(cc1Br)OCO3)n2CCCc1cn(CCCO)nn1,0.0
+C=CCNc1c(O)cc2c(O)c1C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)N2,0.0
+C=CC/N=C1\C(O)=C/C2=N/C(=O)/C(C)=C/C=C\[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@@H](C)[C@H](O)[C@@H](OC)C[C@@H](C)C[C@H]1C2=O,0.0
+CO[C@H]1C[C@H](C)Cc2cccc(c2)NC(=O)/C(C)=C/CC[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@H]1O,0.0
+Oc1cc(O)c(-c2noc3ccc(NCCN4CCOCC4)cc23)cc1Cl,0.0
+NS(=O)(=O)c1ccc(CNC(=O)c2c[nH]nc2-c2cc(Cl)c(O)cc2O)cc1,0.0
+Cc1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1ccc2c(c1)OCCO2,0.0
+COC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)/N=C(/C=C1[O-])C2=O,0.0
+CC(C)(C)[NH2+]CCn1c(Sc2nc3cccc(Cl)c3s2)nc2c(N)ncnc21,0.0
+C=CC/N=C1\C(O)=C/C2=N/C(=O)/C(C)=C\C=C\[C@@H](OC)[C@H](OC(N)=O)/C(C)=C/[C@H](C)[C@@H](O)[C@@H](OC)C[C@@H](C)C[C@@H]1C2=O,0.0
+CCc1cc(-c2n[nH]c(C(=O)[O-])c2-c2ccc3c(c2)OCO3)c(O)cc1O,0.0
+C=CCNc1c(O)cc2nc3oc2c1C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C\3C,0.0
+CCc1cc(-c2[nH]nc(C)c2-c2cccc3c2OCCO3)c(O)cc1O,0.0
+CC(=O)OCCCn1c(Sc2nc3cncc(Cl)c3s2)nc2c(N)ncnc21,0.0
+Nc1ncnc2c1nc(Sc1nc3cccc(Cl)c3s1)n2CCN1CCOCC1,0.0
+COc1ccc(-c2c(-c3cc(Cl)c(O)cc3O)n[nH]c2C(=O)NC(C)C)cc1,0.0
+CC(C)(C)[NH2+]CCCn1c(Sc2nc3cccc(Cl)c3s2)nc2c(N)ncnc21,0.0
+COc1cc(Sc2nc3c(N)nc(F)nc3n2CCOC(C)C)c(Cl)c(OC)c1OC,0.0
+Nc1ncnc2c1nc(Sc1nc3cccc(Cl)c3s1)n2CC[NH2+]C1CC1,0.0
+CCCCn1c(Sc2nc3cncc(Br)c3s2)nc2c(N)ncnc21,0.0
+CCCCn1c(Sc2nc3cncc(Cl)c3s2)nc2c(N)ncnc21,0.0
+C#CCCCn1c(Sc2cc(OC)c(OC)c(OC)c2Cl)nc2c(N)nc(F)nc21,0.0
+COc1ccc(-c2c(-c3cc(Cl)c(O)cc3O)n[nH]c2C(N)=O)cc1,0.0
+CCCCn1c(Sc2nc3cccc(F)c3s2)nc2c(N)ncnc21,0.0
+CC(C)[NH2+]CCCn1c(Sc2cc3c(cc2I)OCO3)nc2c(N)ncnc21,0.0
+Nc1ncnc2c1nc(Sc1nc3cccc(Cl)c3s1)n2CCO,0.0
+O=C([O-])c1ccc(NC(=O)c2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)nc1,0.0
+CCS(=O)(=O)c1ccc(Oc2cc3[nH]c(-c4ccccn4)nc3cc2CN2CCCS2(=O)=O)cc1,0.0
+CC(C)Oc1cc(OCCCc2ccccc2)cc(C(=O)Nc2ccc(C(=O)[O-])cn2)c1,0.0
+O=C([O-])c1ccc(NC(=O)c2cc(OCc3ccccc3F)cc(OCc3ccccc3F)c2)nc1,0.0
+CCS(=O)(=O)c1ccc(Oc2cc3[nH]c(-c4ccccn4)nc3cc2CNC(C)=O)cc1,0.0
+Cc1csc(NC(=O)c2cc(Oc3ccccc3)cc(Oc3cccc(S(C)(=O)=O)c3)c2)n1,0.0
+CCS(=O)(=O)c1ccc(Oc2cc3[nH]c(-c4ccccn4)nc3cc2CCC(=O)N(C)C)cc1,0.0
+Cc1csc(NC(=O)c2cc(Oc3ccccc3)cc(Oc3ccccc3S(C)(=O)=O)c2)n1,0.0
+CCS(=O)(=O)c1ccc(Oc2cc3[nH]c(-c4ccccn4)nc3cc2CN2CCCC2=O)cc1,0.0
+COC[C@H](C)Oc1cc(O[C@@H](C)Cc2ccccc2)cc(C(=O)Nc2ccc(C(=O)[O-])cn2)c1,0.0
+CC(C)Oc1cc(OCCc2ccccc2)cc(C(=O)Nc2ccc(C(=O)[O-])cn2)c1,0.0
+CC(C)Oc1cc(O[C@H](C)Cc2ccccc2)cc(C(=O)Nc2ccc(C(=O)[O-])cn2)c1,0.0
+CCS(=O)(=O)c1ccc(Oc2cc3[nH]c(-c4ccccn4)nc3cc2CN2C(=O)CCC2=O)cc1,0.0
+CCS(=O)(=O)c1ccc(Oc2cc3[nH]c(-c4ccccn4)nc3cc2CN(C)C(C)=O)cc1,0.0
+CCS(=O)(=O)c1ccc(Oc2cc3[nH]c(-c4ccccn4)nc3cc2[C@@H]2CCCN2C(C)=O)cc1,0.0
+CC(C)Oc1cc(O[C@@H](C)c2ccccc2)cc(C(=O)Nc2ccc(C(=O)[O-])cn2)c1,0.0
+Cc1csc(NC(=O)c2cc(Oc3ccccc3)cc(Oc3ccc(S(C)(=O)=O)cc3)c2)n1,0.0
+CCS(=O)(=O)c1ccc(Oc2cc3[nH]c(-c4ccccn4)nc3cc2CN2CCOCC2=O)cc1,0.0
+CCS(=O)(=O)c1ccc(Oc2cc3[nH]c(-c4ccccn4)nc3cc2CN2CCOC2=O)cc1,0.0
+CCS(=O)(=O)c1ccc(Oc2cc3[nH]c(-c4ccccn4)nc3cc2CN2C(=O)COC2=O)cc1,0.0
+CC(C)Oc1cc(OCc2ccccc2F)cc(C(=O)Nc2ccc(C(=O)[O-])cn2)c1,0.0
+CCN(Cc1cc2nc(-c3ccccn3)[nH]c2cc1Oc1ccc(S(=O)(=O)CC)cc1)C(C)=O,0.0
+CC(C)Oc1cc(OCc2ccccc2)cc(C(=O)Nc2ccc(C(=O)[O-])cn2)c1,0.0
+CCS(=O)(=O)c1ccc(Oc2cc3[nH]c(-c4ccccn4)nc3cc2CN2C(=O)CN(C)C2=O)cc1,0.0
+O=C([O-])c1ccc(NC(=O)c2cccc(OCc3ccccc3Cl)c2)nc1,0.0
+CS(=O)(=O)c1ccc([C@H](CC2CCOCC2)C(=O)Nc2nc(-c3ccccc3)cs2)cc1,0.0
+CCS(=O)(=O)c1ccc(Oc2cc3[nH]c(-c4ccccn4)nc3cc2CN2CCN(C)C2=O)cc1,0.0
+CC(C)Oc1cc(O[C@@H](C)Cc2ccccc2)cc(C(=O)Nc2ccc(C(=O)[O-])cn2)c1,0.0
+O=C(Nc1nc2c(s1)CCC2)[C@@H](CC1CCOCC1)c1ccc(S(=O)(=O)C2CC2)cc1,0.0
+CC(C)Oc1cc(OCCC2CCCC2)cc(C(=O)Nc2ccc(C(=O)[O-])cn2)c1,0.0
+CS(=O)(=O)c1cccc(F)c1Oc1ccc2ncnc(Nc3cccn[nH+]3)c2c1,0.0
+Cc1cnc(Nc2ncnc3ccc(Oc4c(F)cccc4S(C)(=O)=O)cc23)cn1,0.0
+CCS(=O)(=O)c1ccc(Oc2cc3[nH]c(-c4ccccn4)nc3cc2Cn2ccnc2)cc1,0.0
+CS(=O)(=O)c1ccc(Oc2cc(OC3CCCC3)cc(C(=O)Nc3nccs3)c2)cc1,0.0
+Cc1csc(Nc2ncnc3ccc(Oc4ccccc4S(C)(=O)=O)cc23)n1,0.0
+Cc1cccc(C#N)c1Oc1ccc2ncnc(Nc3ccn(C)n3)c2c1,0.0
+CS(=O)(=O)c1cccc(F)c1Oc1ccc2ncnc(Nc3cnc(Cl)cn3)c2c1,0.0
+CC(C)c1csc(NC(=O)[C@H](CC2CCOCC2)c2ccc(S(=O)(=O)C3CC3)cc2)n1,0.0
+CS(=O)(=O)c1ccc(Oc2cc(OC3CCOCC3)cc(C(=O)Nc3nccs3)c2)cc1,0.0
+O=C(Nc1ncc(F)s1)[C@H](CC1CCOCC1)c1ccc(S(=O)(=O)C2CCC2)cc1,0.0
+Cc1nsc(Nc2ncnc3ccc(Oc4c(F)cccc4S(C)(=O)=O)cc23)n1,0.0
+CC(C)c1csc(NC(=O)[C@H](CC2CCOCC2)c2ccc(S(C)(=O)=O)cc2)n1,0.0
+CN(C)C(=O)c1cccc(-c2cnc3[nH]cc(-c4cccc(NC(=O)Nc5ccccc5-c5ccccc5)c4)c3c2)c1,0.0
+O=C(Nc1c(F)cccc1F)c1cccc(-c2nc3ccccn3c2-c2ccnc(Nc3ccc4c(c3)OCCO4)n2)c1,0.0
+Nc1nccn2c1c(-c1ccc3ccc(-c4ccccc4)nc3c1)nc2[C@H]1C[C@H](CN2CCOCC2)C1,0.0
+[NH3+]Cc1ccc(-c2cnc3[nH]cc(-c4cccc(NC(=O)Nc5ccccc5Oc5ccccc5)c4)c3c2)cc1,0.0
+Nc1ncnc2c1c(-c1ccc3nc(-c4ccccc4)[nH]c3c1)nn2[C@H]1CC[C@H](N2CCOCC2)CC1,0.0
+Cc1cc(N2CCC([NH+]3CCN(C)CC3)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12,0.0
+Nc1ncnc2c1c(-c1ccc3nc(CCc4ccccc4)[nH]c3c1)nn2[C@H]1CC[C@H](N2CCOCC2)CC1,0.0
+Cc1cc(N2CCC(N3CCOCC3)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12,0.0
+COc1ccccc1Cc1nc2ccc(-c3nn([C@H]4CC[C@H](N5CC[NH2+]CC5)CC4)c4ncnc(N)c34)cc2[nH]1,0.0
+O=C(Nc1cccc(-c2c[nH]c3ncc(-c4ccc[nH]4)cc23)c1)Nc1ccccc1Oc1ccccc1,0.0
+CN(C)C(=O)c1cccc(-c2cnc3[nH]cc(-c4cccc(NC(=O)Nc5cccc(Oc6ccccc6)c5)c4)c3c2)c1,0.0
+O=C(Nc1c(F)cccc1F)c1cccc(-c2nc3ccccn3c2-c2ccnc(Nc3cccc(F)c3)n2)c1,0.0
+Nc1ncnc2c1c(-c1ccc3nc(Cc4cccs4)[nH]c3c1)nn2[C@H]1CC[C@H](N2CCOCC2)CC1,0.0
+Cc1cc(N2CCC3(CC2)OCCO3)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12,0.0
+Nc1ncnc2c1c(-c1ccc3nc(Cc4ccsc4)[nH]c3c1)nn2[C@H]1CC[C@H](N2CCOCC2)CC1,0.0
+C[C@]1([O-])C[C@@H](c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c(N)nccn32)C1,0.0
+Nc1nccn2c1c(-c1cccc(OCc3ccccc3)c1)nc2[C@H]1C[C@H](C[NH+]2CCCC2)C1,0.0
+O=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3cccc(N4CCOCC4)c3)n2)c1,0.0
+COc1ccccc1Cc1nc2ccc(-c3nn([C@H]4CC[C@H]([C@H]5CC[N@H+](C)CC5)CC4)c4ncnc(N)c34)cc2[nH]1,0.0
+Cc1cc(N2CCC(NC(=O)C3CC3)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12,0.0
+Nc1ncnc2c1c(-c1ccc3nc(Cc4ccccc4Cl)[nH]c3c1)nn2[C@H]1CC[C@H](N2CCOCC2)CC1,0.0
+O=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccc4c(c3)CC[NH2+]C4)n2)c1,0.0
+Nc1nccn2c1c(-c1ccc3ccc(-c4ccccc4)nc3c1)nc2[C@H]1C[C@H]([NH+]2CCCC2)C1,0.0
+Cn1c(Cc2ccccc2)nc2cc(-c3nn([C@H]4CC[C@H](N5CCOCC5)CC4)c4ncnc(N)c34)ccc21,0.0
+O=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1,0.0
+Nc1nccn2c1c(-c1ccc3ccc(-c4ccccc4)nc3c1)nc2[C@H]1C[C@H]([NH+]2CCC2)C1,0.0
+Nc1nccn2c1c(-c1ccc3ccc(-c4ccccc4)nc3c1)nc2[C@H]1C[C@H]([NH+]2CCSCC2)C1,0.0
+Cc1cc(C2=[NH+]C(C)(C)CN2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12,0.0
+C[NH+]1CCN([C@H]2C[C@H](c3nc(-c4ccc5ccc(-c6ccccc6)nc5c4)c4c(N)nccn43)C2)CC1,0.0
+Nc1nccn2c1c(-c1ccc3ccc(-c4ccccc4)nc3c1)nc2[C@H]1C[C@H](N2CCOCC2)C1,0.0
+Cc1cc(C2=[NH+]CCCN2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12,0.0
+Nc1nccn2c1c(-c1cccc(OCc3ccccc3)c1)nc2[C@H]1C[C@H](CN2CCOCC2)C1,0.0
+COc1ccccc1Cc1nc2ccc(-c3nn([C@H]4CC[C@H](N5CC[NH+](CC6CC6)CC5)CC4)c4ncnc(N)c34)cc2[nH]1,0.0
+Cc1c[nH+]c(-c2cc(C)c3nc(-c4c(NC[C@@H](O)c5cccc(Cl)c5)cc[nH]c4=O)[nH]c3c2)[nH]1,0.0
+[NH3+]Cc1ccc(-c2cnc3[nH]cc(-c4cccc(NC(=O)Nc5cccc(Cl)c5)c4)c3c2)cc1,0.0
+O=C(Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1)Oc1ccccc1,0.0
+CN(C)C(=O)c1cccc(-c2cnc3[nH]cc(-c4cccc(NC(=O)Nc5ccccc5Nc5ccccc5)c4)c3c2)c1,0.0
+COCC[N@H+]1CC[C@H](c2cc(C)c3nc(-c4c(NC[C@@H](O)c5cccc(Cl)c5)cc[nH]c4=O)[nH]c3c2)CC1,0.0
+CNC(=O)[C@H]1CC[C@H](c2nc(-c3cccc(OCc4ccccc4)c3)c3c(N)nccn32)CC1,0.0
+Cc1cc(N2CC[C@H]([NH3+])C2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12,0.0
+C[NH2+]C1CCN(c2cc(C)c3nc(-c4c(NC[C@@H](O)c5cccc(Cl)c5)cc[nH]c4=O)[nH]c3c2)CC1,0.0
+O=C(Nc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1,0.0
+O=C(c1ccc2[nH]ccc2c1)N1CCN(C2c3ccccc3-c3ccccc32)CC1,0.0
+O=C(Nc1cc(-c2ccccc2)c(O)c(-c2ccccc2)c1)[C@@H]1CC(=O)N(C2CCCCCC2)C1,0.0
+O=C(c1ccccc1)N1CCN(C2c3ccccc3-c3ccccc32)CC1,0.0
+CN(Cc1c2ccccc2cc2ccccc12)C(=O)[C@@H]1CC(=O)N(C2CCCCCCC2)C1,0.0
+CN(Cc1c2ccccc2cc2ccccc12)C(=O)[C@@H]1CC(=O)N(C2CCCCCC2)C1,0.0
+O=C(Nc1cccc(-c2ccccc2)c1)[C@@H]1CC(=O)N(C2CCCCC2)C1,0.0
+CN(Cc1c2ccccc2cc2ccccc12)C(=O)[C@@H]1CC(=O)N(C2CCCCC2)C1,0.0
+O=C(Nc1cccc(Cc2ccccc2)c1)[C@@H]1CC(=O)N(C2CCCCC2)C1,0.0
+O=C(Nc1cccc(-c2ccccc2)c1)[C@@H]1CC(=O)N([C@@H]2C[C@@H]3CC[C@H]2C3)C1,0.0
+Cc1ccc(Cl)cc1NC(=O)[C@@H]1CC(=O)N(C2CCCCC2)C1,0.0
+O=C(Nc1cc(Cl)cc(Cl)c1)[C@@H]1CC(=O)N(C2CCCCC2)C1,0.0
+O=C(Nc1cccc(Br)c1)[C@@H]1CC(=O)N(C2CCCCC2)C1,0.0
+CCCCCCc1ccc(Oc2ccc(NC(=O)c3ccno3)cc2)c(O)c1,0.0
+CCCCCCc1ccc(Oc2cccc(NC(=O)c3ccno3)c2)c(O)c1,0.0
+CCCCCCc1ccc(Oc2cccc(NC(=O)C(=O)[O-])c2)c(O)c1,0.0
+CCCCCCc1ccc(Oc2ccccc2NC(=O)c2ccno2)c(O)c1,0.0
+CCCCCCc1ccc(Oc2ccc(CN3CC[NH+](C)CC3)cc2)c(O)c1,0.0
+CCCCCCc1ccc(Oc2cccc(NC(C)=O)c2)c(O)c1,0.0
+CCCCCCc1ccc(Oc2ccccc2NC(=O)C(=O)[O-])c(O)c1,0.0
+CCCCCCc1ccc(Oc2cccc([N+](=O)[O-])c2)c(O)c1,0.0
+CCCCCCc1ccc(Oc2ccc(NC(=O)C(=O)[O-])cc2)c(O)c1,0.0
+CCCCCCc1ccc(Oc2ccc([N+](=O)[O-])cc2)c(O)c1,0.0
+CCCCCCc1ccc(Oc2ccccc2NC(C)=O)c(O)c1,0.0
+CCCCCCc1ccc(Oc2ccc(NC(C)=O)cc2)c(O)c1,0.0
+CCCCCCc1ccc(Oc2ccccc2N)c(O)c1,0.0
+CCCCCCc1ccc(Oc2nc(OC)cc(OC)n2)c(O)c1,0.0
+CCCCCCc1ccc(Oc2cccc(N)c2)c(O)c1,0.0
+CCCCCCc1ccc(Oc2ccccc2[N+](=O)[O-])c(O)c1,0.0
+CCCCCCc1ccc(Oc2ccc(N)cc2)c(O)c1,0.0
+CCCCCCc1ccc(Oc2ccccn2)c(O)c1,0.0
+CCCCCCCCc1ccc(Oc2ccccc2)c(O)c1,0.0
+CCCCCCc1ccc(Oc2ncccn2)c(O)c1,0.0
+CCCCCCc1ccc(Oc2ccccc2)c(O)c1,0.0
+CCCCCCc1ccc(Oc2ccncc2)c(O)c1,0.0
+CCCCCCc1ccc(Oc2cnccn2)c(O)c1,0.0
+CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCC(=O)N(CCc2cnc3ccccc3c2)[C@@H](CC(C)C)C1=O,0.0
+CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(Cc1ccc3ncccc3c1)C[C@H]2c1ccc(C#N)cc1,0.0
+O=C1[C@@H]2C[C@H](Oc3ccc(-c4ccc(Br)cc4)cc3)CN2C(=O)N1c1cc(Cl)cc(Cl)c1,0.0
+O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-])c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc(Cl)cc1)C2,0.0
+O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc(Cl)cc1)C2)C(=O)[O-])c1ccccc1,0.0
+O=C(/C=C/c1ccc(Sc2cccc(OCc3ccccc3)c2)c(C(F)(F)F)c1C(F)(F)F)N1CCOCC1,0.0
+CC(C)C[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(N)=O)CC[C@@H](C)N1C(=O)Cc1ccc2ncccc2c1,0.0
+C[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](Nc1cccc(Sc3ccc(/C=C/C(=O)N4CCOCC4)c(C(F)(F)F)c3C(F)(F)F)c1)C2,0.0
+O=C(/C=C/c1ccc(Sc2cccc(NC3CCCCC3)c2)c(C(F)(F)F)c1C(F)(F)F)N1CCOCC1,0.0
+O=C(/C=C/c1ccc(Sc2cccc(OCc3ccccn3)c2)c(C(F)(F)F)c1C(F)(F)F)N1CCOCC1,0.0
+O=C(/C=C/c1ccc(Sc2ccccc2OCc2ccccc2)c(C(F)(F)F)c1C(F)(F)F)N1CCOCC1,0.0
+CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCC(=O)N(Cc2cnc3ccccc3c2)[C@@H](CC(C)C)C1=O,0.0
+O=C(/C=C/c1ccc(Sc2cccc(NC3CCCC3)c2)c(C(F)(F)F)c1C(F)(F)F)N1CCOCC1,0.0
+O=C(/C=C/c1ccc(Sc2cccc(OC3CCCCC3)c2)c(C(F)(F)F)c1C(F)(F)F)N1CCOCC1,0.0
+O=C(/C=C/c1ccc(Sc2cccc(OCc3ccncc3)c2)c(C(F)(F)F)c1C(F)(F)F)N1CCOCC1,0.0
+O=C(NC[C@H](NC(=O)c1c(Cl)cc(CC[C@H](O)c2cccc(O)c2)cc1Cl)C(=O)[O-])c1cccs1,0.0
+O=C(/C=C/c1ccc(Sc2cccc(OCc3cccnc3)c2)c(C(F)(F)F)c1C(F)(F)F)N1CCOCC1,0.0
+O=C(N[C@@H](CNC(=O)C1CCCCC1)C(=O)[O-])c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc(Cl)cc1)C2,0.0
+N#Cc1ccc(-c2cccc(C[NH2+][C@H]3C[C@H]4C(=O)N(c5cc(Cl)cc(Cl)c5)C(=O)N4C3)c2)cc1,0.0
+C[N@H+]1CC[C@H](Nc2cccc(Sc3ccc(/C=C/C(=O)N4CCOCC4)c(C(F)(F)F)c3C(F)(F)F)c2)CC1,0.0
+O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3ccccc3o1)C2)C(=O)[O-])c1cccs1,0.0
+O=C1[C@@H]2C[C@H](SCc3cccc(-c4ccc(Br)cc4)c3)CN2C(=O)N1c1cc(Cl)cc(Cl)c1,0.0
+CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1nc3cc(C(=O)[O-])ccc3o1)C[C@H]2c1ccc(C#N)cc1,0.0
+O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3ccoc3c1)C2)C(=O)[O-])c1cccs1,0.0
+CC(=O)N1CCCN(c2cc(-c3ccc(Sc4ccc5c(c4)OCCO5)c(C(F)(F)F)c3)cc[nH+]2)CC1,0.0
+O=C(/C=C/c1ccc(Sc2cccc(NC3CCOCC3)c2)c(C(F)(F)F)c1C(F)(F)F)N1CCOCC1,0.0
+O=C(/C=C/c1ccc(Sc2cccc(OC3CCOCC3)c2)c(C(F)(F)F)c1C(F)(F)F)N1CCOCC1,0.0
+CC(C)c1ccccc1Sc1ccc(-c2cc[nH+]c(N3CCC(c4nnn[n-]4)CC3)c2)cc1C(F)(F)F,0.0
+CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(S(=O)(=O)c1ccc(C(=O)[O-])cc1)C[C@H]2c1ccc(C#N)cc1,0.0
+CC(C)C[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(N)=O)CC[C@@H](C)N1C(=O)Cc1ccccc1,0.0
+O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc(Cl)cc1)C2)C(=O)[O-])c1ccco1,0.0
+O=C([O-])[C@@H]1CCCN(c2cc(-c3ccc(Sc4ccc5c(c4)OCCO5)c(C(F)(F)F)c3)cc[nH+]2)C1,0.0
+CC(=O)N1CCN(c2cc(-c3ccc(Sc4ccc5c(c4)OCCO5)c(C(F)(F)F)c3)cc[nH+]2)CC1,0.0
+O=C(/C=C/c1ccc(Sc2cccc(OC3CCSCC3)c2)c(C(F)(F)F)c1C(F)(F)F)N1CCOCC1,0.0
+O=C(/C=C/c1ccc(Sc2cccc(OCc3c[nH]cn3)c2)c(C(F)(F)F)c1C(F)(F)F)N1CCOCC1,0.0
+CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1cc[nH+]c(C(=O)[O-])c1)C[C@H]2c1ccc(C#N)cc1,0.0
+CC(C)c1ccccc1Sc1ccc(-c2cc(N3CCC(c4nnn[n-]4)CC3)ncn2)cc1C(F)(F)F,0.0
+O=C(/C=C/c1ccc(Sc2cccc(NC3CCC3)c2)c(C(F)(F)F)c1C(F)(F)F)N1CCOCC1,0.0
+CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(C(=O)c1ccc3ncccc3c1)C[C@H]2c1ccc(C#N)cc1,0.0
+Cc1ccc(C(=O)N2CCc3c(cc(Cl)c(C(=O)N[C@@H](CNC(=O)c4cccs4)C(=O)[O-])c3Cl)C2)cc1,0.0
+C[C@H](Nc1nc(-n2c[nH+]c3ccncc32)nc2c1cc(/C([O-])=N/S(=O)(=O)c1ccccc1)n2C)c1ccccc1,0.0
+Nc1nn2cccnc2c1-c1cc(N[C@@H]2CCc3ccccc32)ncn1,0.0
+Cc1cc(-c2cnc3cccc(-c4cc(F)c(CN5CCOCC5)c(F)c4)c3n2)ccc1C(=O)N1CCOCC1,0.0
+C[C@H](Nc1nc(-n2c[nH+]c3ccncc32)nc2c1cc(C(=O)N1CCN(C)CC1)n2C)c1ccccc1,0.0
+C[C@H](Nc1nc(-n2c[nH+]c3ccncc32)nc2c1cc(C(=O)NCCCN1CCOCC1)n2C)c1ccccc1,0.0
+Cc1cc(-c2cnc3cccc(-c4ccc(CN5CCS(=O)(=O)CC5)cc4)c3n2)ccc1C(=O)N1CC[NH+](C)CC1,0.0
+C[NH+]1CCN(c2ccc(-c3cnc4cccc(-c5cc(F)c(CN6CCS(=O)(=O)CC6)c(F)c5)c4n3)cn2)CC1,0.0
+C[C@H](Nc1nc(-n2c[nH+]c3ccncc32)nc2c1cc(C(=O)N1CCOCC1)n2C)c1ccccc1,0.0
+O=c1[nH]ccc2c3[nH]c(-c4c(F)cccc4Cl)nc3c3ccc(F)cc3c12,0.0
+C[NH+]1CCN(c2ccc(-c3cnc4cccc(-c5cc(F)c(CN6CCOCC6)c(F)c5)c4n3)cc2)CC1,0.0
+COc1cc(-c2cnc3cccc(-c4ccc(C(=O)N5CCOCC5)c(C)c4)c3n2)cc(OC)c1OC,0.0
+C[C@H](Nc1nc(-n2c[nH+]c3ccncc32)nc2c1cc(C(=O)NCCCn1cc[nH+]c1)n2C)c1ccccc1,0.0
+N#Cc1ccc2ncn(-c3ncc4[nH]c(=O)n(Cc5c(F)cccc5F)c4n3)c2c1,0.0
+COc1ccc(-c2cc(N[C@@H](C)c3ccccc3)nc(-n3c[nH+]c4ccncc43)n2)cc1OC,0.0
+Cc1cc(Nc2nc3cccc(-c4cc(F)c(CN5CCOCC5)c(F)c4)c3o2)ccc1C(=O)N(C)C,0.0
+O=C(c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1)N1CCCC1,0.0
+COc1cc(Nc2nc3cccc(-c4ccc(C(=O)N5CCOCC5)c(F)c4)c3o2)cc(OC)c1OC,0.0
+Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)c1c(F)cccc1F,0.0
+CONC(=O)c1cc2c(N[C@@H](C)c3ccccc3)nc(-n3c[nH+]c4ccncc43)nc2n1C,0.0
+C[C@@H](Nc1cc(-c2c(N)nn3cccnc23)ncn1)c1ccc(F)cc1,0.0
+C[C@H](Nc1cc(N2CC[NH+](C)CC2)nc(-n2c[nH+]c3ccncc32)n1)c1ccccc1,0.0
+COc1cc(-c2cnc3cccc(-c4ccc(CC(=O)N5CCOCC5)cc4)c3n2)cc(OC)c1OC,0.0
+COc1cc(-c2cnc3cccc(-c4ccc(CN5CCOCC5)c(F)c4)c3n2)cc(OC)c1OC,0.0
+c1cc(-c2ccc3[nH]ccc3c2)nc(Nc2ccc(N3CCOCC3)cc2)n1,0.0
+O=C(NCc1ccco1)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1,0.0
+Cc1nccn1Cc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1,0.0
+C[C@H](Nc1nc(-n2c[nH+]c3ccncc32)nc2c1cc(C(=O)N1CCN(C)CC1)n2C)C(C)(C)O,0.0
+C[C@H](Nc1cc(N2CC[C@@H](O)C2)nc(-n2c[nH+]c3ccncc32)n1)c1ccccc1,0.0
+COc1cc(-c2cnc3cccc(-c4ccc(CN5CCS(=O)(=O)CC5)cc4)c3n2)cc(OC)c1OC,0.0
+C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4,0.0
+Nc1nn2cccnc2c1-c1cc(OCc2ccc(F)cc2)ncn1,0.0
+C[C@H](Nc1ccnc(-n2cnc3cnccc32)n1)c1ccccc1,0.0
+C[C@H](Nc1cc(-c2ccoc2)nc(-n2c[nH+]c3ccncc32)n1)c1ccccc1,0.0
+Cc1ccc(C(=O)N(CC[NH3+])C[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccccc2)cc1,0.0
+CC(=O)N1CCC(N(C)C(=O)N2CC(c3cc(F)ccc3F)=C[C@H]2c2ccccc2)CC1,0.0
+Cc1ccc2[nH]c3c(c2c1)CCN(C(=O)[C@@H]1CCC[N@@H+](C)C1)[C@@H]3c1cccc(O)c1,0.0
+CC(=O)N1CCc2c([nH]c3ccc(C)cc23)[C@H]1c1c[nH]c2ccccc12,0.0
+Cc1ccc2[nH]c3c(c2c1)CCN(C(=O)CC[NH+]1CCCCC1)[C@@H]3c1cccc(O)c1,0.0
+O=C(CC1CC[NH2+]CC1)N1CCc2c([nH]c3ccc(Cl)cc23)[C@H]1c1cccc(O)c1,0.0
+Cc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1ccc(N)cc1)[C@@H]3c1cccc(O)c1,0.0
+CC(=O)C1=NN2c3cc(F)ccc3OC[C@H]2[C@@]1(CCC[NH+]1CCN(C(C)=O)CC1)c1ccccc1,0.0
+Oc1cccc([C@H]2c3[nH]c4ccc(Cl)cc4c3CCN2Cc2ccccc2)c1,0.0
+[NH3+]CCC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)[C@H]1c1c[nH]c2ccccc12,0.0
+CC(=O)C1=NN2c3cc(F)ccc3OC[C@H]2[C@@]1(CCC[N@H+]1CCNC(=O)CC1)c1ccccc1,0.0
+CC(=O)N1CC[NH+](CCC[C@@]2(c3ccccc3)CC(c3cc(F)ccc3F)=NN2C(C)=O)CC1,0.0
+CN(C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1)C1CC[NH2+]CC1,0.0
+FC(F)(F)c1ccc2c(c1)[C@H]1O[C@@H](Cn3cncn3)CC[C@H]1[C@H](c1ccccc1)N2,0.0
+CC(=O)C1=NN2c3cc(Cl)ccc3OC[C@H]2[C@@]1(CCC[NH+]1CCN(C(C)=O)CC1)c1ccccc1,0.0
+CC(=O)C1=NN(c2cc(F)ccc2F)C[C@]1(CCC[NH+]1CCN(C(C)=O)CC1)c1ccccc1,0.0
+CC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCCN1C[C@H]2C[C@@H]1CO2)c1ccccc1,0.0
+CCCCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccc(O)c3)N2C1=O,0.0
+CC(C)(C)[C@H](O)C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1cccc(O)c1,0.0
+[NH3+][C@H](C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1cccc(O)c1)C1CC1,0.0
+CCNC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCCCNC(=O)c1c[nH]cn1)c1ccccc1,0.0
+Cc1ccc2[nH]c3c(c2c1)CCN(C(=O)CC[NH3+])[C@@H]3c1cccc(O)c1,0.0
+CCc1ccc2[nH]c3c(c2c1)CCN(C(=O)CC[NH3+])[C@@H]3c1cccc(O)c1,0.0
+CC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCC[N@@H+]1CC[C@H](F)C1)c1ccccc1,0.0
+[NH3+]CCCCCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccc(O)c3)N2C1=O,0.0
+CC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCC[N@@H+]1C[C@@H]2CC[C@H]1C2)c1ccccc1,0.0
+O=C([C@@H](O)C1CC1)N1CC(c2cc(F)ccc2F)=C[C@H]1c1cccc(O)c1,0.0
+CCNC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCCC[N@@H+]1C[C@H]2C=C[C@@H]1C2)c1ccccc1,0.0
+CC(C)[C@H]([NH3+])C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1cccc(O)c1,0.0
+CC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCCN1CCC(F)(F)C1)c1ccccc1,0.0
+CC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCCN1CCOCC1)c1ccccc1,0.0
+[NH3+]CCC[C@@]1(c2ccccc2)CC(c2cc(F)ccc2F)=NN1C(=O)N1CCCCC1,0.0
+[NH3+]CCC[C@@]1(c2ccccc2)CC(c2cc(F)ccc2F)=NN1C(=O)N1CCOCC1,0.0
+CC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCC[NH+]1CCCC1)c1ccccc1,0.0
+CC[C@H](c1nn2c(Cl)ccc2c(=O)n1Cc1ccccc1)N(CCC[NH3+])C(=O)c1ccc(C)cc1,0.0
+CC(=O)C1=NN(c2cc(F)ccc2F)C[C@@]1(CCCN1CCS(=O)(=O)CC1)c1ccccc1,0.0
+C[NH2+]C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C3CC3)ccc1N[C@H]2c1ccccc1,0.0
+CC(=O)C1=NN(c2cc(F)ccc2F)C[C@@]1(CCC[NH+]1CCN(C(C)=O)CC1)c1ccccc1,0.0
+Cc1ccc(C(=O)N(CCC(N)=O)[C@H](c2nn3c(Cl)ccc3c(=O)n2Cc2ccccc2)C2CC2)cc1,0.0
+Cc1ccc(C(=O)N(CCC[NH3+])[C@H](c2nn3c(Cl)ccc3c(=O)n2Cc2ccccc2)C2CC2)cc1,0.0
+CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc([C@H]4CC[N@H+](C)CC4)cc3)ncc2c1=O,0.0
+O=C(Nc1ccc2c(c1)CCC2)Nc1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1,0.0
+Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1,0.0
+Cc1cccc(NC(=O)NCc2ccc(-c3n[nH]c4c3Cc3ccc(CN5CC[NH+](C)CC5)cc3-4)s2)c1,0.0
+C[NH+]1CCN(Cc2ccc(Nc3ncc4c(=O)c(C(N)=O)cn(-c5ccc6c(c5)CCC6)c4n3)cc2)CC1,0.0
+CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCN4CC[NH+](C)CC4)cc3)ncc2c1=O,0.0
+CN(Cc1ccc(-c2[nH]nc3c2Cc2cc(CN4CC[NH+](C)CC4)ccc2-3)s1)C(=O)Nc1cc(F)cc(C(F)(F)F)c1,0.0
+O=C(Nc1ccc(-c2ccccc2)cc1)Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1,0.0
+O=C(NCc1ccccc1)Nc1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1,0.0
+Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(N)nc2N(C)C1=O,0.0
+CC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)c3cc4ccccc4cn3)cc2)no1,0.0
+O=C(Nc1ccccc1)Nc1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1,0.0
+Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]4O)cc3)nc21,0.0
+COc1cc2c(N3CC[N+](=C([S-])Nc4ccc(-c5ccccc5)nc4)CC3)ncnc2cc1OCCC[NH+]1CCCCC1,0.0
+C[NH+]1CCN(c2ccc(Nc3ncc4c(=O)c(C(N)=O)cn(-c5ccc6c(c5)CCC6)c4n3)cc2)CC1,0.0
+C[NH+]1CCN(Cc2ccc3c(c2)Cc2c(-c4ccc(CNC(=O)Nc5ccc(C(F)(F)F)cc5)s4)n[nH]c2-3)CC1,0.0
+O=C(NCCCN1CCOCC1)c1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1,0.0
+C[NH+](C)C[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1,0.0
+C[NH+]1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccccc5)c4)n[nH]c2-3)CC1,0.0
+O=C(Nc1cccc(-c2cncc3ccccc23)c1)c1ccccc1NCc1ccncc1,0.0
+Cc1cccc(NC(=O)N(Cc2ccc(-c3n[nH]c4c3Cc3cc(CN5CC[NH+](C)CC5)ccc3-4)s2)C2CC2)c1,0.0
+O=C(Nc1cc(Oc2cccc3[nH]c(=O)[nH]c23)c(F)c(F)c1F)c1cccc(OC(F)(F)F)c1,0.0
+O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O,0.0
+CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1,0.0
+C[NH+]1CCN(CC(=O)Nc2cccc3c2Cc2c-3n[nH]c2-c2csc(C#CCOc3ccccc3)c2)CC1,0.0
+O=C(Nc1ccc(Oc2ccccc2)cc1)Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1,0.0
+CC(=O)Nc1ccc(NC(=O)c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)cn1,0.0
+Cc1cccc(C)c1/C=C/n1cnc2c(Nc3ccc(P(C)(C)=O)cc3)ncnc21,0.0
+Cc1ccc(NC(=O)c2ccc(CN3CC[NH+](C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,0.0
+Cc1cccc(C)c1-n1c(=O)c2cnc(Nc3ccc(N4CC[NH+](C)CC4)cc3)nc2n2c3ccccc3nc12,0.0
+[NH3+][C@H](CNc1ncc(-c2ccc3c(c2)CC(=O)N3)s1)Cc1ccc(C(F)(F)F)cc1,0.0
+Cc1cc(Nc2cc(N3CC[NH+](C)CC3)nc(/C=C/c3ccccc3)n2)[nH]n1,0.0
+Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH+][nH]c(N)c34)cc2)c1,0.0
+Nc1ncc(NC(=O)c2c(Cl)ccc3c(Nc4cccc(C(F)(F)F)c4)noc23)cn1,0.0
+O=C(Nc1ccc2c(c1)OC(F)(F)O2)c1ccccc1NCc1cc[nH+]c(NCCc2c[nH]c[nH+]2)c1,0.0
+Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1,0.0
+CC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)c3cn4c(n3)sc3ccccc34)cc2)no1,0.0
+Cc1cccc(NC(=O)Nc2ccc(-c3cnc4c(-c5cnn(C)c5)ccn4c3N)cc2)c1,0.0
+CC(=O)Nc1ccc(NC(=O)c2c(Cl)ccc3c(Nc4cccc(C(F)(F)F)c4)noc23)cn1,0.0
+Cc1ccc(F)c(NC(=O)Nc2ccc(-c3ccc(OCCN4CCOCC4)c4onc(N)c34)cc2)c1,0.0
+CN(Cc1ccc(-c2[nH]nc3c2Cc2ccc(CN4CC[NH+](C)CC4)cc2-3)s1)C(=O)Nc1ccc(Br)cc1,0.0
+Cc1ccc(F)c(NC(=O)Nc2ccc(-c3nsc4ncnc(N)c34)cc2)c1,0.0
+Cc1cccc(NC(=O)Nc2ccc(-c3ccc(CN4CC[NH+](C)CC4)c4[nH+][nH]c(N)c34)cc2)c1,0.0
+Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1ncccc1-c1ccncn1,0.0
+CCc1cn([C@@H]2O[C@H](CNC(=O)[C@@H]3c4ccccc4Oc4c(-c5ccccc5)cccc43)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O,0.0
+CCc1cn([C@@H]2O[C@H](CNC(=O)[C@@H]3c4ccccc4Oc4c3cccc4C(F)(F)F)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O,0.0
+CCc1cn([C@@H]2O[C@H](CNC(=O)[C@@H]3c4ccccc4Oc4c(C)cccc43)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O,0.0
+CCc1cn([C@@H]2O[C@H](CNC(=O)[C@@H]3c4ccccc4Oc4c(Cl)cccc43)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O,0.0
+CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4ccccc4C(C)(C)c4ccccc43)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O,0.0
+CCc1cn([C@@H]2O[C@H](CNC(=O)[C@@H]3c4ccccc4S(=O)(=O)c4c(Cl)cccc43)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O,0.0
+CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4cccc(C)c4Oc4c(C)cccc43)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O,0.0
+CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)C3c4ccccc4Cc4ccccc43)O2)c(=O)[nH]c1=O,0.0
+CCc1cn([C@@H]2O[C@H](CNC(=O)[C@@H]3c4ccccc4Oc4c(OC)cccc43)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O,0.0
+CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4cccc(Cl)c4Oc4c(Cl)cccc43)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O,0.0
+CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)C3c4ccccc4CCc4ccccc43)O2)c(=O)[nH]c1=O,0.0
+CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)C3c4ccccc4Oc4ccccc43)O2)c(=O)[nH]c1=O,0.0
+CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)C3c4ccccc4N(C)c4ccccc43)O2)c(=O)[nH]c1=O,0.0
+CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4ccccc4Oc4ccccc43)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O,0.0
+CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4ccccc4Sc4ccccc43)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O,0.0
+CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)C3c4ccccc4Sc4ccccc43)O2)c(=O)[nH]c1=O,0.0
+CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4ccccc4S(=O)(=O)c4ccccc43)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O,0.0
+CCc1cn([C@@H]2O[C@H](CNC(=O)[C@@H]3c4ccccc4Sc4c(Cl)cccc43)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O,0.0
+CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)C3c4ccccc4-c4ccccc43)O2)c(=O)[nH]c1=O,0.0
+Cc1cn(Cc2ccccc2COC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O,0.0
+CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)Cc3ccccc3-c3ccccc3)O2)c(=O)[nH]c1=O,0.0
+CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)Cc3ccccc3C)O2)c(=O)[nH]c1=O,0.0
+CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)Cc3ccccc3C(F)(F)F)O2)c(=O)[nH]c1=O,0.0
+CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)Cc3ccccc3F)O2)c(=O)[nH]c1=O,0.0
+O=c1[nH]c(Nc2ccccc2)nc2c1ncn2CCCCN1CCCc2ccccc21,0.0
+CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)Cc3ccccc3Cl)O2)c(=O)[nH]c1=O,0.0
+O=c1[nH]c(Nc2ccccc2)nc2c1ncn2CCCC[N@H+]1CCCC[C@H]1c1ccccc1,0.0
+CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)Cc3ccccc3OC)O2)c(=O)[nH]c1=O,0.0
+Cc1cn(C/C=C/COC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O,0.0
+CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)Cc3c(C)cccc3C)O2)c(=O)[nH]c1=O,0.0
+Cc1cn(C/C=C\COC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O,0.0
+CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)Cc3c(Cl)cccc3Cl)O2)c(=O)[nH]c1=O,0.0
+O=c1[nH]c(Nc2ccccc2)nc2c1ncn2CCCC[N@@H+]1CCC[C@H]2CCCC[C@@H]21,0.0
+O=c1[nH]c(Nc2ccccc2)nc2c1ncn2[C@@H]1C[C@@H](O)[C@@H](CO)O1,0.0
+O=c1[nH]c(Nc2cccc(C(F)(F)F)c2)nc2[nH]cnc12,0.0
+O=c1[nH]c(Nc2cccc(CC(F)(F)F)c2)nc2[nH]cnc12,0.0
+O=c1[nH]c(Nc2ccccc2)nc2c1ncn2CCCC[N@@H+]1CCCC[C@@H]1CCO,0.0
+CCc1cn([C@H]2O[C@H](CO)[C@H](O)[C@@H]2F)c(=O)[nH]c1=O,0.0
+O=c1[nH]c(Nc2ccccc2)nc2c1ncn2CCCCO,0.0
+O=c1[nH]c(Nc2ccc(Br)cc2)nc2[nH]cnc12,0.0
+C=CCn1cnc2c(=O)[nH]c(Nc3ccccc3)nc21,0.0
+O=c1[nH]c(Nc2cccc(Cl)c2)nc2[nH]cnc12,0.0
+O=c1[nH]c(Oc2ccccc2)nc2c1ncn2CCCCO,0.0
+Cc1cn([C@H]2O[C@H](CO)[C@H](O)[C@@H]2F)c(=O)[nH]c1=O,0.0
+O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCO[C@H](C[NH2+]Cc1ccccc1)CCn1cc2c2ccccc21,0.0
+C[NH+]1CCN(C[C@@H]2CCn3cc(c4ccccc43)C3=C(C(=O)NC3=O)c3cn(c4ccccc34)CCO2)CC1,0.0
+O=C1NC(=O)c2c1c1c3ccccc3n3c1c1c2c2ccccc2n1[C@H]1CCC[C@@H]3N1,0.0
+CN1CCN(C)CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CC1,0.0
+CN1[C@H]2CC[C@@H]1n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O,0.0
+C[N@@H+]1CCCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCOCCOCC1,0.0
+CC[NH+]1CCOCCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCOCC1,0.0
+O=C1NC(=O)c2c1c1c3ccccc3n3c1c1c2c2ccccc2n1[C@H]1COC[C@@H]3N1,0.0
+CN1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCOCC[N@@H+](C)CC1,0.0
+O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCCO[C@@H](CO)CCn1cc2c2ccccc21,0.0
+CN1CCOCC[N@H+](C)CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CC1,0.0
+O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCOCCOCCn1cc2c2ccccc21,0.0
+O=C1NC(=O)c2c1c1c3ccccc3n3c1c1c2c2ccccc2n1[C@@H]1COC[C@H]3S1(=O)=O,0.0
+O=C1NC(=O)c2c1c1c3ccccc3n3c1c1c2c2ccccc2n1CS(=O)(=O)C3,0.0
+O=C(N[C@@H]1Cc2ccccc2[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)[O-])c(O)c1)c1ccc(O)cc1,0.0
+CO[C@H]1[C@@H](N(C)C(=O)c2ccccc2)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@@H]4O,0.0
+O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCO[C@H](CN1CCOCC1)CCn1cc2c2ccccc21,0.0
+NC1=NC(=O)c2c1c1c3ccccc3n3c1c1c2c2ccccc2n1COC3,0.0
+CC[N@H+]1CCOCCOCCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CC1,0.0
+CN1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCN(C)CC[NH+](C)CC1,0.0
+O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCO[C@H](C[NH+]1CCCC1)CCn1cc2c2ccccc21,0.0
+O=C1NCc2c1c1c3ccccc3n3c1c1c2c2ccccc2n1CS(=O)(=O)C3,0.0
+C[NH+]1CCN(CCCn2nc(C3=C(c4cn(-c5ccc6ccccc6c5)c5ccccc45)C(=O)NC3=O)c3ccccc32)CC1,0.0
+O=C(CCn1c2ccccc2c2c3c(c4c5ccccc5[nH]c4c21)C(=O)NC3)NCC[NH+]1CCCCC1,0.0
+O=C1NC(=O)c2c1c1c3ccccc3n3c1c1c2c2ccccc2n1CS(=O)C3,0.0
+O=C1NC(=O)c2c1c1c3ccccc3n3c1c1c2c2ccccc2n1[C@@H]1O[C@H]3C[C@@H]1CO,0.0
+O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCOCCOCCn1cc2c2cccnc21,0.0
+Cn1cc(C2=C(c3cn([C@H]4CC[N@H+](CC5CC5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21,0.0
+CO[C@H]1[C@@H](N(C)C(=O)c2cccnc2)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4,0.0
+Cn1cc(C2=C(c3cn([C@H]4CC[N@H+](Cc5ccccc5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21,0.0
+C[NH+](C)C[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1,0.0
+O=C(N[C@@H]1[C@@H]2C[C@@H]([C@H]3CCC[C@@H]32)[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)[O-])c(O)c1)c1ccc(O)cc1,0.0
+CC1(C)O[C@@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)CNC4=O)C[C@@]1(O)CO,0.0
+C[N@@H+]1CCC[C@@H]1CCNC(=O)CCn1c2ccccc2c2c3c(c4c5ccccc5[nH]c4c21)C(=O)NC3,0.0
+O=C1NC(=O)C(c2nn(CCCN3CCOCC3)c3ccccc23)=C1c1cn(-c2ccc3ccccc3c2)c2ccccc12,0.0
+O=C(CCn1c2ccccc2c2c3c(c4c5ccccc5[nH]c4c21)C(=O)NC3)NCCN1CCOCC1,0.0
+O=C1NC(=O)c2c1c1c3ccccc3n3c1c1c2c2ccccc2n1COC3,0.0
+CC[N@H+]1CC[C@H](n2cc(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c3ccccc32)CC1,0.0
+CN1CCOCCOCC[N@H+](C)CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CC1,0.0
+Cn1cc(C2=C(c3cn([C@@H]4CC[N@@H+](Cc5ccccc5)C4)c4ccccc34)C(=O)NC2=O)c2ccccc21,0.0
+O=C1NC(=O)c2c1c1c3ccccc3n3c1c1c2c2ccccc2n1CSC3,0.0
+CO[C@H]1[C@@H](N(C)Cc2ccccc2)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4,0.0
+O=C1NC(=O)c2c1c1c(c3[nH]c4ccccc4c23)CCc2ccccc2-1,0.0
+C[C@H](Nc1nccc(-n2cnc3cc(-c4ccncc4)ccc32)n1)[C@@H]1CN(C(=O)Nc2cccc3ccccc23)CCN1C,0.0
+Cc1ccc(C(=O)Nc2cccc3cnccc23)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1,0.0
+C[C@@H](Nc1nccc(-n2cnc3ccccc32)n1)[C@@H]1CN(C(=O)Nc2cccc3ccccc23)CCN1Cc1ccccc1,0.0
+C[C@@H](Nc1nccc(-n2cnc3ccccc32)n1)[C@@H]1CN(C(=O)Nc2ccc3ccccc3c2)CCN1C,0.0
+Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1,0.0
+O=C(c1ccc2ccccc2c1)N1CCO[C@@H](CNc2nccc(-n3cnc4ccccc43)n2)C1,0.0
+C[C@H](Nc1nccc(-n2cnc3ccccc32)n1)[C@@H]1CN(C(=O)Nc2cccc3ccccc23)CCN1c1cc[nH+]cc1,0.0
+C[C@@H](Nc1nccc(-n2cnc3ccccc32)n1)[C@@H]1CCCN(C(=O)Nc2ccc3ccccc3c2)C1,0.0
+Cc1ccc(NC(=O)c2ccncc2C(C)(C)C)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1,0.0
+O=C(c1ccc2ccccc2c1)N1CCC[C@@H](CNc2nccc(-n3cnc4ccccc43)n2)C1,0.0
+CC1(C)CC(NC(=O)c2cccc(-c3cc4nccc(Nc5cccc(O)c5)n4n3)c2)CC(C)(C)N1O,0.0
+Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C#Cc1cnc2ccccc2c1,0.0
+C[NH+]1CCN(c2cccc(-c3cnn4c(N)c(-c5ccc(NC(=O)c6ccc(C(F)(F)F)cc6)cc5)cnc34)c2)CC1,0.0
+COC(=O)[C@]1(O)Cn2c3ccccc3c3c4c(c5c6ccccc6n(c5c32)C[C@H]1O)C(=O)NC4=O,0.0
+C[NH+]1CCN([C@H]2CC[C@H](n3nc(-c4ccc(NCc5cc6ccccc6[nH]5)cc4)c4c(N)ncnc43)CC2)CC1,0.0
+CC(C)(C)c1cc(NC(=O)Nc2cccc(Oc3cccc4[nH]c(=O)[nH]c34)c2)n(-c2ccccc2)n1,0.0
+Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2ccc(N3CC[NH+](C)CC3)cc2)nc1,0.0
+C[C@H](Nc1nccc(-n2cnc3cc(-c4ccnc(N)n4)ccc32)n1)[C@@H]1CN(C(=O)Nc2cccc3ccccc23)CCN1C,0.0
+Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2C)cc1-c1ccc2nc(NC3CC3)ncc2c1,0.0
+C[NH+]1CCN([C@H]2CC[C@H](n3nc(-c4ccc(C(=O)c5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1,0.0
+Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2C)cc1-c1ccc2nc(Nc3ccccc3)ncc2c1,0.0
+Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nc5ccccc5n4-c4cc(N)ncn4)c3)cc(C(F)(F)F)c2)cn1,0.0
+Cc1ccc(C(=O)Nc2cccc(C(C)C)c2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1,0.0
+C[NH+]1CCN(c2ccc(-c3cnn4c(N)c(-c5ccc(NC(=O)Nc6ccccc6Cl)cc5)cnc34)cc2)CC1,0.0
+O=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3cccc(N4CCOCC4)c3)n2)c1,0.0
+Cc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(N)ncc2c1,0.0
+C[NH+]1CCN(c2cccc(-c3cnn4c(N)c(-c5ccc(NC(=O)Nc6ccccc6Cl)cc5)cnc34)c2)CC1,0.0
+Cc1cccc(C)c1-n1c(=O)c2cnc(Nc3ccc(OCCC[NH+]4CCCCC4)cc3)nc2n2c3ccccc3nc12,0.0
+Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(N)nc2N(C)C1=O,0.0
+Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2ccc(N3CC[NH+](C)CC3)cc2)nc1,0.0
+Cc1ccc(NC(=O)c2cc(C(C)(C)C)nn2C)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1,0.0
+Cc1cc(NC(=O)c2ccc(C)c(Nc3nc4ccccc4n3-c3cc(N)ncn3)c2)ccn1,0.0
+C[C@@H](Nc1nccc(-n2cnc3ccccc32)n1)[C@@H]1CCCN(C(=O)OCc2ccccc2)C1,0.0
+C[C@@H](Nc1nccc(-n2cnc3ccccc32)n1)[C@@H]1CCCN(C(=O)Nc2ccccc2)C1,0.0
+Cc1cccc(NC(=O)c2ccc(C)c(Nc3nc4ccccc4n3-c3cc(NCCCN4CC[NH+](C)CC4)ncn3)c2)c1,0.0
+Cc1cccc(NC(=O)c2ccc(C)c(Nc3nc4ccccc4n3-c3cc(NCCN4CC[NH+](C)CC4)ncn3)c2)c1,0.0
+C[NH+]1CCN(c2ccc(-c3cnn4c(N)c(-c5ccc(NC(=O)Oc6ccccc6)cc5)cnc34)cc2)CC1,0.0
+C[NH+]1CCN(CCOc2ccc3c(c2)CCn2nc(-c4ccc(Oc5ccccc5)cc4)c(C(N)=O)c2N3)CC1,0.0
+Cc1cccc(C)c1OC(=O)N(c1ccc2ccccc2c1)c1ccnc(Nc2ccc(N3CC[NH+](C)CC3)cc2)n1,0.0
+COc1cc(-c2nn([C@H]3CC[C@H](N4CC[NH+](C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2o1,0.0
+COc1cc(-c2nn([C@H]3CC[C@H](N4CC[NH+](C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)CCc1ccccc1,0.0
+O=C([O-])c1ccc(C[N@@H+]2[C@@H]3CC[C@H]2C[C@H](Nc2ccc(Oc4ccc(-c5ccccc5)cc4)cc2)C3)cc1,0.0
+O=C([O-])c1ccc(C[N@@H+]2[C@@H]3CC[C@H]2C[C@@H](Nc2ccc(Oc4ccc(-c5ncco5)cc4)cc2)C3)cc1,0.0
+O=C([O-])c1ccc(C[N@@H+]2[C@@H]3CC[C@H]2C[C@H](Nc2ccc(OCc4ccccc4)cc2)C3)cc1,0.0
+O=C([O-])c1ccc(C[N@@H+]2[C@@H]3CC[C@H]2C[C@H](Nc2ccc(Oc4ccccc4F)cc2)C3)cc1,0.0
+O=C(CN1C[C@@H]2C[C@H]1C[N@@H+]2Cc1ccc(C(=O)[O-])cc1)Nc1ccc(Oc2ccccc2)cc1,0.0
+O=C([O-])c1ccc(C[N@H+]2CC[C@H](C(=O)Nc3ccc(Oc4ccccc4)cc3)CC2)cc1,0.0
+O[C@]1(c2ccccc2)CC[N@H+](CCOc2ccc(Oc3nc4ccccc4s3)cc2)CC1,0.0
+O=C([O-])c1ccc(C[N@@H+]2[C@@H]3CC[C@H]2C[C@H](Nc2ccc(Oc4nc5ccccc5s4)cc2)C3)cc1,0.0
+O=C([O-])c1ccc(CC[N@@H+]2[C@@H]3CC[C@H]2C[C@@H](Nc2ccc(Oc4ccc(-c5ncco5)cc4)cc2)C3)cc1,0.0
+O=C([O-])c1ccc(C[N@H+]2CC[C@H](Nc3ccc(Oc4ccccc4)cc3)CC2)cc1,0.0
+C[N@H+](Cc1ccc(C(=O)[O-])cc1)[C@@H]1CCCN(CC(=O)Nc2ccc(Oc3ccccc3)cc2)CC1,0.0
+CN(CC(=O)Nc1ccc(Oc2ccccc2)cc1)[C@@H]1CCC[N@@H+](Cc2ccc(C(=O)[O-])cc2)CC1,0.0
+O=C([O-])c1ccc(C[N@@H+]2[C@@H]3CC[C@H]2C[C@H](Nc2ccc(Cc4ccncc4)cc2)C3)cc1,0.0
+CN(Cc1ccc(C(=O)[O-])cc1)C[C@@H]1CCC[N@@H+]1CC(=O)Nc1ccc(Oc2ccccc2)cc1,0.0
+O=C([O-])c1ccc(CC[N@H+]2CC[C@H](Nc3ccc(Oc4ccc(-c5ncco5)cc4)cc3)CC2)cc1,0.0
+O=C(C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-])NO,0.0
+N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)C(=O)OCc1ccccc1,0.0
+O=C([O-])c1ccc(C[N@@H+]2CCC[C@@H](Nc3ccc(Oc4ccc(-c5ncco5)cc4)cc3)CC2)cc1,0.0
+C[N@H+](Cc1ccc(C(=O)[O-])cc1)[C@H]1CC[C@H](Nc2ccc(Oc3ccc(-c4ncco4)cc3)cc2)CC1,0.0
+O=C([O-])c1ccc(CC[N@@H+]2CCC[C@@H](Nc3ccc(Oc4ccc(-c5ncco5)cc4)cc3)C2)cc1,0.0
+CN(CC(=O)Nc1ccc(Oc2ccccc2)cc1)C[C@H]1CCC[N@@H+]1Cc1ccc(C(=O)[O-])cc1,0.0
+O=C([O-])c1ccc(C[N@@H+]2[C@@H]3CC[C@H]2C[C@H](Nc2ccc(Oc4ccc(-n5cccc5)cc4)cc2)C3)cc1,0.0
+O=C([O-])c1ccc(C[N@@H+]2[C@@H]3CC[C@H]2C[C@@H](Nc2ccc(Oc4ccc(-c5nccs5)cc4)cc2)C3)cc1,0.0
+c1ccc(Cc2ccc(OC[C@@H]3CN(Cc4ccccc4)CC[NH2+]3)cc2)cc1,0.0
+O=C1CCCN1[C@H]1CC[N@H+](CCOc2ccc(Oc3nc4ccccc4s3)cc2)CC1,0.0
+O=C([O-])c1ccc(C[N@H+]2CC[C@H](CNc3ccc(Oc4ccc(-c5ncco5)cc4)cc3)CC2)cc1,0.0
+[NH3+][C@@H](Cc1ccc(OCc2ccccc2)cc1)[C@H](O)C(=O)OCc1ccccc1,0.0
+O=C1OCCN1[C@H]1CC[N@H+](CCOc2ccc(Oc3nc4ccccc4s3)cc2)CC1,0.0
+O=C1CCCN1[C@H]1CC[N@H+](CCc2ccc(Oc3nc4ccccc4s3)cc2)CC1,0.0
+O=C1CCCCN1[C@H]1CC[N@H+](CCOc2ccc(Oc3nc4ccccc4s3)cc2)CC1,0.0
+O=C([O-])c1ccc(C[N@H+]2CC[C@H](Nc3ccc(Oc4ccc(-c5ncco5)cc4)cc3)CC2)cc1,0.0
+O=C1CCCN1[C@H]1CC[N@H+](Cc2ccc(Oc3nc4ccccc4s3)cc2)CC1,0.0
+C[N@H+](Cc1ccc(C(=O)[O-])cc1)C1CCN(CC(=O)Nc2ccc(Oc3ccccc3)cc2)CC1,0.0
+C[N@H+](CCCNc1ccc(Oc2ccc(-c3ncco3)cc2)cc1)Cc1ccc(C(=O)[O-])cc1,0.0
+O=c1ccc2ncn(CCOc3ccc(Cc4ccccc4)cc3)c2[nH]1,0.0
+O=C([O-])c1ccc(C[N@@H+]2CCC[C@@H](Nc3ccc(Oc4ccc(-c5ncco5)cc4)cc3)C2)cc1,0.0
+O=C([O-])c1ccc(C[N@@H+]2CC[C@@H](Nc3ccc(Oc4ccc(-c5ncco5)cc4)cc3)C2)cc1,0.0
+CN(CCC[N@H+](C)CC(=O)Nc1ccc(Cc2ccccc2)cc1)Cc1ccc(C(=O)[O-])cc1,0.0
+N#Cc1ccc2c(ncn2CCOc2ccc(Cc3ccccc3)cc2)n1,0.0
+Nc1ncc2c(n1)c(-c1cc(-c3cc4ccccc4s3)c3[nH]ncc3c1)cn2CCC1CC[NH2+]CC1,0.0
+O=C(NCCc1ccccc1)c1ccc(-c2cc(-c3cc4c([nH]3)CCNC4=O)ccn2)cc1,0.0
+O=C(NCc1ccccc1)c1ccc(-c2cc(-c3cc4c([nH]3)CCNC4=O)ccn2)cc1,0.0
+Nc1nn(-c2cccc(-c3cccc(O)c3)c2)cc1-c1ccc2c(c1)CCNC2=O,0.0
+Nc1nn(-c2cccc(-c3ccc4c(c3)NC(=O)C4)c2)cc1-c1ccc2c(c1)CCNC2=O,0.0
+Nc1nn(-c2cccc(-c3ccc4nc[nH]c4c3)c2)cc1-c1ccc2c(c1)CCNC2=O,0.0
+C[C@@H]1CNC(=O)c2cc3ccc(C(=O)Nc4nc(C(=O)N[C@H]5CC[N@H+](Cc6ccccc6)CC5)cs4)cc3n21,0.0
+COc1cccc(-c2cccc(-n3cc(-c4ccc5c(c4)CCNC5=O)c(N)n3)c2)c1,0.0
+CC(=O)/C1=C/Cn2c3ccccc3c3c4c(c5c6ccccc6n(c5c32)C1)C(=O)NC4=O,0.0
+O=C1NCCc2[nH]c(-c3ccnc(-c4ccc5ccccc5c4)c3)cc21,0.0
+Nc1nn(-c2cccc(-c3ccc4cc[nH]c4c3)c2)cc1-c1ccc2c(c1)CCNC2=O,0.0
+CN(Cc1ccccc1)C(=O)c1ccc(-c2cc(-c3cc4c([nH]3)CCNC4=O)ccn2)cc1,0.0
+O=C(Nc1cc(-c2cc3c(=O)[nH]cnc3[nH]2)ccn1)c1ccc(C2CCCC2)cc1,0.0
+CC1(C)CNC(=O)c2cc3ccc(C(=O)Nc4nc(C(=O)NC5CCCCC5)cs4)cc3n21,0.0
+O=C(Nc1nc(C(=O)N[C@H]2CC[N@H+](Cc3ccccc3)CC2)cs1)c1ccc2cc3n(c2c1)C1(CCC1)CNC3=O,0.0
+C[C@@H]1CNC(=O)c2cc3ccc(C(=O)Nc4nc(C(=O)NC5CCCCC5)cs4)cc3n21,0.0
+CC(C)(C)C[N@H+]1CC[C@H](NC(=O)c2csc(NC(=O)c3ccc4cc5n(c4c3)C3(CCC3)CNC5=O)n2)CC1,0.0
+CC1(C)CNC(=O)c2cc3ccc(C(=O)Nc4nc(C(=O)N[C@H]5CC[N@H+](Cc6ccccc6)CC5)cs4)cc3n21,0.0
+O=C(NC1CCCCC1)c1ccc(-c2cc(-c3cc4c([nH]3)CCNC4=O)ccn2)cc1,0.0
+O=C(NC1CCCC1)c1ccc(-c2cc(-c3cc4c([nH]3)CCNC4=O)ccn2)cc1,0.0
+Nc1ncc2c(n1)c(-c1cc(-c3cc4ccccc4s3)c3[nH]ncc3c1)cn2CCC(=O)[O-],0.0
+C[C@@H]1CNC(=O)c2[nH]c3ccc(C(=O)Nc4nc(C(=O)NC5CCCCC5)cs4)cc3c21,0.0
+CC(C)(C)C[N@H+]1CC[C@H](NC(=O)c2csc(NC(=O)c3ccc4cc5n(c4c3)C(C)(C)CNC5=O)n2)CC1,0.0
+O=C1NCCc2[nH]c(-c3ccnc(-c4cc5ccccc5s4)c3)cc21,0.0
+O=C1NCCc2[nH]c(-c3ccnc(/C=C/c4ccccc4)c3)cc21,0.0
+C[C@@H]1CNC(=O)c2cc3ccc(C(=O)Nc4nc(C(=O)N[C@H]5CC[N@H+](CC(C)(C)C)CC5)cs4)cc3n21,0.0
+C[NH+]1CCN(c2ccc(Nc3cc[nH+]c4ccc(-c5ccc(Cl)cc5)cc34)cc2)CC1,0.0
+C[C@@H]1CNC(=O)c2[nH]c3ccc(C(=O)Nc4nc(C(=O)N[C@H]5CC[N@H+](C)CC5)cs4)cc3c21,0.0
+C[C@@H]1CNC(=O)c2cc3ccc(C(=O)Nc4nc(C(=O)NC5CCOCC5)cs4)cc3n21,0.0
+O=C(NC1CC1)c1ccc(-c2cc(-c3cc4c([nH]3)CCNC4=O)ccn2)cc1,0.0
+O=C1N=CN=C2N=C([C-]3C=CNC(/C=C/c4ccc(CN5CCOCC5)cc4)=C3)C=C12,0.0
+Nc1nccc(Nc2cc(-c3ccc4ccccc4c3)c3[nH]ncc3c2)n1,0.0
+C[C@@H]1CNC(=O)c2[nH]c3ccc(C(=O)Nc4nc(C(=O)NCC[NH3+])cs4)cc3c21,0.0
+Cn1cc(/C=C2\Oc3cccc(O)c3C2=O)c2c(-c3ccc(C(=O)NCCO)cc3)ccnc21,0.0
+O=C([O-])c1ccc(-c2cc(-c3cc4c([nH]3)CCNC4=O)ccn2)cc1,0.0
+C[C@@H]1CNC(=O)c2cc3ccc(C(=O)Nc4nc(C(=O)NCC(C)(C)C)cs4)cc3n21,0.0
+C[C@H]1CNc2c(sc3ccc4nc(-c5ccccc5F)ccc4c23)C(=O)N1,0.0
+C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4,0.0
+C[C@H]1CNc2c(sc3ccc4oc(-c5ccccc5)cc4c23)C(=O)N1,0.0
+CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1C)Oc1ccccc1-3,0.0
+COc1c(O)ccc2c1C1=C(/C(=C/c3cccc(O)c3)O2)[C@@H]2C(C)=CC(C)(C)N[C@H]2C=C1,0.0
+Cc1noc(=O)c2ccc(NC(=O)[C@](O)(CC(C)(C)c3cccc4c3OCC4)C(F)(F)F)cc12,0.0
+Cc1noc(=O)c2ccc(NC(=O)[C@](O)(Cc3ccccc3)CC(C)(C)c3cc(F)ccc3O)cc12,0.0
+Cc1noc(=O)c2ccc(NC(=O)[C@](O)(CC(C)(C)c3cc(F)ccc3O)C(F)(F)F)cc12,0.0
+CC(C)(C[C@](O)(CC1CCCCC1)C(=O)Nc1ccc2c(c1)COC2=O)c1cc(F)ccc1O,0.0
+CC(C)(C[C@](O)(Cc1ccccc1)C(=O)Nc1ccc2c(c1)COC2=O)c1ccccc1,0.0
+CC1=CC(C)(C)Nc2ccc3c(c21)C(=C1SCCCS1)Oc1ccc(F)cc1-3,0.0
+Cc1noc(=O)c2ccc(NC(=O)[C@](O)(CC3CCCCC3)CC(C)(C)c3cc(F)ccc3O)cc12,0.0
+CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccncc1C)Oc1ccc(F)cc1-3,0.0
+COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1cccc(C)c1F)O2)C(C)=CC(C)(C)N3,0.0
+CC(C)(C[C@](O)(C(=O)Nc1ccc2c(c1)COC2=O)C(F)(F)F)c1cc(F)ccc1O,0.0
+N#Cc1ccc(N2N=C3c4ccc(C(=O)[O-])cc4CC[C@@H]3[C@@H]2C2CCCC2)cc1OCc1ccccc1,0.0
+CC(C)(C[C@](O)(CC1CCCCC1)C(=O)Nc1ccc2c(c1)COC2=O)c1ccccc1,0.0
+COc1ccc(F)cc1C(C)(C)C[C@](O)(Cc1ccc(C#N)c2ccccc12)C(F)(F)F,0.0
+COc1ccc(F)cc1C(C)(C)C[C@](O)(CN1CCC(=O)c2ccccc21)C(F)(F)F,0.0
+COc1ccc(F)cc1C(C)(C)C[C@@](O)(C(=O)Nc1ccc2c(=O)onc(C)c2c1)C(F)(F)F,0.0
+CC1(C)CCC[C@]2(C)c3cc4c(C(F)(F)F)cc(=O)[nH]c4cc3N[C@H]12,0.0
+N#Cc1ccc(N2N=C3c4ccc(C(=O)[O-])cc4CO[C@@H]3[C@@H]2c2ccc(F)cc2)cc1Cl,0.0
+N#Cc1ccc(N2N=C3c4ccc(C(=O)[O-])cc4CC[C@@H]3[C@@H]2C2CC=CC2)cc1Cl,0.0
+CC(C)(C[C@](O)(Cn1ccc(=O)c2ccccc21)C(F)(F)F)c1cccc2c1OCC2,0.0
+N#Cc1ccc(N2N=C3c4ccc(C(=O)[O-])cc4CC[C@@H]3[C@@H]2c2ccc(F)cc2)cc1Cl,0.0
+Cc1cc(-c2cccc3cc[nH]c23)c(Cl)c2c1NC(C)(C)C[C@@H]2C,0.0
+COc1ccc(F)cc1C(C)(C)C[C@@](O)(CNc1ccc2c(c1)COC2=O)Cc1ccccc1,0.0
+N#Cc1ccc(N2N=C3c4ccc(C(=O)[O-])cc4CC[C@H]3[C@H]2c2ccc(F)cc2)cc1Cl,0.0
+COc1ccc(F)cc1C(C)(C)C[C@](O)(CN1CCOc2ccccc21)C(F)(F)F,0.0
+N#Cc1ccc(N2N=C3c4ccc(C(=O)[O-])cc4CC[C@@H]3[C@@H]2[C@@H]2CCCO2)cc1Cl,0.0
+COc1cc(C(=O)[O-])ccc1C1=NN(c2ccc(C#N)c(Cl)c2)[C@@H](C2CCCC2)C1,0.0
+CC1=CC(C)(C)Nc2ccc3c(c21)[C@@H](c1ccccc1)Oc1ccccc1-3,0.0
+O=c1[nH]c(N2CCC(c3cccc(Cl)c3)CC2)c(Cc2ccccc2)c(=O)[nH]1,0.0
+COc1ccc(F)cc1C(C)(C)C[C@](O)(Cn1cnc2ccccc21)C(F)(F)F,0.0
+CC(C)(C[C@@](C)(O)C(=O)Nc1ccc2c(c1)COC2=O)c1ccccc1,0.0
+C[C@@](c1ccc(F)cc1)(c1c[nH]c2c([N-]S(C)(=O)=O)cccc12)C1CC1,0.0
+Cc1cc(N2N=C3c4ccc(C(=O)[O-])cc4CC[C@@H]3[C@@H]2C2CCCC2)ccc1C#N,0.0
+N#Cc1ccc(N2N=C3c4ccc(C(=O)[O-])cc4CC[C@@H]3[C@@H]2C2CCC2)cc1Cl,0.0
+COc1cccc2c1-c1ccc([N-]S(C)(=O)=O)cc1[C@@H](c1cccc(C)c1)O2,0.0
+Cc1cc(N2N=C3c4ccc(C(=O)[O-])cc4CO[C@@H]3[C@@H]2C2CCCC2)ccc1C#N,0.0
+COc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1cc(C)cc(C)c1)C(F)(F)F,0.0
+CS(=O)(=O)[N-]c1ccc2c(c1)[C@@H](c1ccccc1)Oc1cccc(OC(F)F)c1-2,0.0
+Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)NC(=O)Cc5ccccc5)cc4F)c3s2)c1,0.0
+COc1ccc2c(OCc3nnc4ccc(-c5cc(F)c(F)c(F)c5)nn34)ccnc2c1,0.0
+O=C(Cc1ccc(F)cc1)NC(=O)Nc1ccc(Oc2ccnc3[nH]c(-c4cccnc4)cc23)c(F)c1,0.0
+CC(=O)c1cccc(-c2cc3nccc(Oc4ccc(NC(=O)N5CCN(c6ccccc6)C5=O)cc4F)c3s2)c1,0.0
+O=C(Cc1ccc(F)cc1)NC(=O)Nc1ccc(Oc2ncnn3ccc(-c4ccccc4)c23)c(F)c1,0.0
+Nc1nccc(Oc2ccc(NC(=O)NC(=O)Cc3ccc(F)cc3)cc2F)c1C#Cc1ccccn1,0.0
+O=C(Nc1ccc(F)cc1F)c1cnccc1Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1,0.0
+O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4ccccn4)sc23)c(F)c1,0.0
+C[NH+](C)[C@H]1CCN(C(=O)c2cc3nccc(Oc4ccc(NC(=O)N5CCN(c6ccccc6)C5=O)cc4F)c3s2)C1,0.0
+O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1c[nH]cc(-c2ccc(F)cc2)c1=O,0.0
+O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cn(-c2ccc(Cl)c(F)c2)cc(-c2ccc(F)cc2)c1=O,0.0
+CC(=O)N1CCC(n2cc(-c3cnc(N)c(-c4nc5ccccc5o4)c3)cn2)CC1,0.0
+O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O,0.0
+O=C(Cc1ccc(F)cc1)NC(=O)Nc1ccc(Oc2ccnc3[nH]cc(C(=O)NCc4cccnc4)c23)c(F)c1,0.0
+O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(C(=O)N4CCOCC4)sc23)c(F)c1,0.0
+C#Cc1c(Oc2ccc(NC(=O)c3cccn(-c4ccc(F)cc4)c3=O)cc2F)ccnc1N,0.0
+O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4ncccn4)sc23)c(F)c1,0.0
+Cn1cccc1-c1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2s1,0.0
+CCn1cnc(C(=O)c2cc3nccc(Oc4ccc(NC(=O)CC(=O)Nc5ccccc5)cc4F)c3s2)c1,0.0
+Cn1ccnc1-c1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2s1,0.0
+Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(C)c5C(F)(F)F)cc4F)c3s2)c1,0.0
+Cc1c(OCCN2CC[NH+](C)CC2)cn2ncnc(Oc3ccc(NC(=O)CC(=O)Nc4ccc(F)cc4)cc3F)c12,0.0
+O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4cccs4)sc23)c(F)c1,0.0
+O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cccc(-c2ccccc2)[n+]1[O-],0.0
+[NH3+][C@@H]1CCN(Cc2ccn3ncnc(Oc4ccc(NC(=O)NC(=O)Cc5ccc(F)cc5)cc4F)c23)C[C@H]1O,0.0
+C[N@H+]1CC=C(c2cc3nccc(Oc4ccc(NC(=O)N5CCN(c6ccccc6)C5=O)cc4F)c3s2)CC1,0.0
+Cc1c(C(=O)Nc2ccc(Oc3ccnc4cc(-c5cn(C)cn5)sc34)c(F)c2)cnn1-c1ccccc1,0.0
+O=C(Nc1ccc(F)cc1F)c1nccnc1Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1,0.0
+O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cccn(Cc2ccc(F)cc2)c1=O,0.0
+C[NH+]1CCN(c2cnc3cc(C(F)(F)F)cc(-c4ccc5c(c4)CC(=O)N5)c3n2)CC1,0.0
+O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cccn(-c2ccccn2)c1=O,0.0
+Nc1nc(-c2c[nH]c3nccc(Oc4ccc(NC(=O)NC(=O)Cc5ccc(F)cc5)cc4F)c23)cs1,0.0
+O=C(Cc1ccc(F)cc1)NC(=O)Nc1ccc(Oc2ncnn3ccc(CN4CCOCC4)c23)c(F)c1,0.0
+Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)[C@@H]5CCN(c6ccccc6)C5=O)cc4F)c3s2)c1,0.0
+O=C(Cc1ccc(F)cc1)NC(=O)Nc1ccc(Oc2ccnc3[nH]cc(C(=O)C[N@@H+]4CC[C@@H](O)C4)c23)c(F)c1,0.0
+[NH3+][C@H]1CCN(Cc2ccn3ncnc(Oc4ccc(NC(=O)NC(=O)Cc5ccc(F)cc5)cc4F)c23)C1,0.0
+CCn1ccnc1-c1cc2nccc(Oc3ccc(NC(=O)N4CCN(c5ccccc5)C4=O)cc3F)c2s1,0.0
+CCn1cc(-c2ccnc3[nH]ccc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1,0.0
+CCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)CC(=O)Nc5ccc(F)cc5)cc4F)c3s2)c1,0.0
+O=C(CC(=O)Nc1ccc(Oc2ccnc3cc(C(=O)N4CCCC4)sc23)c(F)c1)Nc1ccccc1,0.0
+Cc1cnc(Nc2cccc3c2OC(F)(F)O3)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1,0.0
+Cc1cnc(Nc2cccc3c2CCC3)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1,0.0
+[NH3+][C@H](COc1cncc(-c2ccc3cnccc3c2)c1)Cc1c[nH]c2ccccc12,0.0
+Cc1cnc(Nc2cccc3c2CCCC3)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1,0.0
+Cc1cnc(Nc2cccc3c2OCCO3)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1,0.0
+Cc1cnc(Nc2cccc(C)c2C)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1,0.0
+Cc1cc(Cl)ccc1Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)n1,0.0
+Cc1cnc(Nc2cccc3c2OCO3)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1,0.0
+Cc1cnc(Nc2cccc(F)c2C)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1,0.0
+Cc1cnc(Nc2ccc(F)cc2Cl)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1,0.0
+Cc1ccccc1Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)n1,0.0
+Cc1cnc(Nc2ccc(Cl)cc2F)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1,0.0
+Cn1nc(C(N)=O)c2c1-c1nc(NC3CCN(C(=O)c4ccccc4)CC3)ncc1CC2,0.0
+O=C(c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1)N1CCc2ccccc2C1,0.0
+Cc1ccccc1Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](CO)c3ccccc3)c2)n1,0.0
+Cc1cccc([C@@H](CO)NC(=O)c2cc(-c3nc(Nc4ccccc4)ncc3C)c[nH]2)c1,0.0
+Cc1cnc(Nc2ccccc2)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(F)c2)c1,0.0
+CCc1ccccc1Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](CO)c3ccccc3)c2)n1,0.0
+CCc1ccccc1Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)n1,0.0
+Cc1cnc(Nc2ccccc2)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1,0.0
+O=C(N[C@H](CO)c1ccc(F)c(F)c1)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1,0.0
+CNC(=O)Nc1ccc(CNc2ncsc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)cn1,0.0
+Cc1cnc(Nc2ccccc2F)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2ccccc2)c1,0.0
+COc1cccc(Nc2ncc(C)c(-c3c[nH]c(C(=O)N[C@H](CO)c4cccc(Cl)c4)c3)n2)c1OC,0.0
+O=C(NOCc1ccccc1)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1,0.0
+Cc1cnc(Nc2ccccc2Cl)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2ccccc2)c1,0.0
+Cc1cnc(Nc2ccccc2)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2ccccc2)c1,0.0
+C[C@H](NC(=O)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1)c1ccccc1,0.0
+O=C(N[C@H](CO)c1ccc(C(F)(F)F)cc1)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1,0.0
+Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4ccccc4)c3)cc12,0.0
+Cc1cnc(Nc2ccccc2)nc1-c1c[nH]c(C(=O)N[C@@H](CO)c2ccccc2)c1,0.0
+Cn1cc(/C=C2\Oc3cccc(O)c3C2=O)c2c(-c3ccc(C(=O)NCCO)cc3)ccnc21,0.0
+O=C(NCc1ccc(F)c(F)c1)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1,0.0
+Cc1cnc(Nc2ccccc2O)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2ccccc2)c1,0.0
+NC(=O)[C@@H](NC(=O)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1)c1ccccc1,0.0
+CNC(=O)Nc1ccc(CNc2c(C(=O)Nc3ccc4c(c3)OC(F)(F)C(F)(F)O4)cnn2C)cn1,0.0
+O=C(N[C@H](CO)c1ccc(F)cc1)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1,0.0
+C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4,0.0
+O=C(NCc1ccccc1)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1,0.0
+O=C(N[C@H](CO)c1ccc(F)c(Cl)c1)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1,0.0
+O=C(N[C@@H](CO)c1ccccc1F)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1,0.0
+C[C@@H](NC(=O)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1)c1ccccc1,0.0
+C=CCn1nc(N)c2cc(-c3c(-c4ccccc4)nn4ccccc34)nnc21,0.0
+CO[C@H]1CC[C@H](C(=O)Nc2cc(-c3ccnc(Nc4ccc(F)cc4)c3)ccn2)CC1,0.0
+CC1CCN(C(=O)N2CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC2)CC1,0.0
+O=C1/C(=N\O)c2ccc(-c3ccccc3)cc2N1Cc1cc(F)cc2c1OCOC2,0.0
+[NH3+]Cc1ccc(-c2cnc3[nH]cc(-c4cccc(NC(=O)Nc5ccc(C(F)(F)F)cc5F)c4)c3c2)cc1,0.0
+O=C(CO)N1CCN(c2cc(-c3ccncc3)c(-c3cccc4ccccc34)nn2)C[C@@H]1Cc1ccccc1,0.0
+Fc1cc(-c2ccnc(Nc3ccc(-n4cnc(N5CCOCC5)n4)cc3)n2)cc(N2CCOCC2)c1,0.0
+CCNC(=O)N1CCC(Nc2nccc(-c3c(-c4ccccc4)[nH]c4ccccc34)n2)CC1,0.0
+C[NH+]1CCN(c2ncn(-c3ccc(Nc4nccc(-c5cc(F)cc(N6CCOCC6)c5)n4)cc3)n2)CC1,0.0
+c1cncc(-c2ncn(-c3ccc(Nc4nccc(-c5cccc(N6CCOCC6)c5)n4)cc3)n2)c1,0.0
+CC(=O)N1CCC(C(=O)Nc2cc(-c3ccnc(Nc4ccccc4)c3)ccn2)CC1,0.0
+Cc1cnc(C(=O)Nc2cc(-c3ccnc(Nc4ccccc4)c3)ccn2)cn1,0.0
+Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1,0.0
+Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(NCCN3CCOCC3)ncc2c1,0.0
+COc1cc(N2CC[NH+](C(C)C)CC2)ccc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1,0.0
+O=C(NCCCN1CCOCC1)c1cccc(-c2[nH]nc3cc(Nc4ccccc4Cl)ccc23)c1,0.0
+N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCn2ccc3ccccc32)n1,0.0
+c1cc(-c2ccnc(Nc3ccc(-n4ccnn4)cc3)n2)cc(N2CCOCC2)c1,0.0
+Cn1nnc(-c2ccc(Nc3nccc(-c4cc(C#N)cc(N5CCOCC5)c4)n3)cc2)n1,0.0
+O=C(Nc1cc(-c2ccnc(Nc3ccc(F)cc3)c2)ccn1)C1CCOCC1,0.0
+O=C(Nc1cc(-c2ccnc(Nc3ccccc3)c2)ccn1)c1cccnc1,0.0
+NC(=O)c1cccc(-c2[nH]nc3cc(Nc4ccccc4Cl)ccc23)c1,0.0
+Cc1ncn(-c2ccc(Nc3nccc(-c4cc(C#N)cc(N5CCOCC5)c4)n3)cc2)n1,0.0
+O=C(Nc1cc(-c2ccnc(Nc3ccccc3)c2)ccn1)c1ccco1,0.0
+C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4,0.0
+O=C(NCc1ccccc1)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1,0.0
+Cc1ccc2c(c1)N(Cc1cc(F)cc3c1OCOC3)C(=O)/C2=N\O,0.0
+C[NH+](C)CCNC(=O)c1ccc(-c2n[nH]c3cc(Nc4ccccc4Cl)ccc23)cc1,0.0
+c1ccc(C[C@@H](CNc2cc(-c3ccncc3)c(-c3cccc4ccccc34)n[nH+]2)[NH+]2CCCC2)cc1,0.0
+CNC(=O)C[N@H+]1CC[C@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CC1,0.0
+N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCc2ccccn2)n1,0.0
+c1ccc(-c2ccnc(Nc3ccc(-n4cncn4)cc3)n2)cc1,0.0
+Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2nc(NCCN3CCOCC3)ncc2c1,0.0
+CO[C@H]1CC[C@H](C(=O)Nc2cc(-c3ccnc(Nc4ccc(F)cc4)c3)ccn2)CC1,0.0
+Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2C)cc1-c1ccc2nc(NC3CC3)ncc2c1,0.0
+Cc1ccc(C(=O)Nc2cccc(-c3ccccn3)c2)cc1-c1ccc(C(=O)Nc2cccc(C#N)c2)cc1,0.0
+CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2cccc(CNC(=O)CNC(=O)c3cccnc3)c2)n1,0.0
+C[C@]1(C(=O)N2CCOCC2)CO[C@@H](c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCc4ccccc4)n3)[nH]2)OC1,0.0
+Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2C)cc1-c1ccc2nc(Nc3ccccc3)ncc2c1,0.0
+C[C@H](Nc1nccc(-n2c(-c3ccc(F)cc3)nc3nc(N4CC[NH+](C)CC4)ccc32)n1)c1ccccc1,0.0
+Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2C)cc1-c1ccc2nc(N[C@H]3CC[N@H+](C)CC3)ncc2c1,0.0
+Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(Nc3ncnc4ccc([N+](=O)[O-])cc34)c2)c1,0.0
+Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1Nc1ncnn2cc(C(=O)N[C@@H](C)c3ccccc3)c(C)c12,0.0
+CC(=O)Nc1cccc(NC(=O)c2ccc(C)c(-c3ccc(C(=O)Nc4cccc(C#N)c4)cc3)c2)c1,0.0
+Cc1ccc(NC(=O)c2ccncc2)cc1Nc1ncnn2cc(C(=O)N[C@@H](C)c3ccccc3)c(C)c12,0.0
+Cc1ccc(NC(=O)c2ccccc2)cc1C(=O)Nc1cnc(Nc2ccc(N3CC[NH+](C)CC3)cc2)nc1,0.0
+C[C@]1(C(=O)N2CCOCC2)CO[C@@H](c2nc(-c3ccc(F)cc3)c(-c3ccnc(Nc4ccccc4)n3)[nH]2)OC1,0.0
+Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2ccc(N3CC[NH+](C)CC3)cc2)nc1,0.0
+Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCC[NH+]3CCCCC3)c3ccccc23)cc1,0.0
+Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]4O)cc3)nc21,0.0
+Cc1ccc(NC(=O)c2cccc(N3CCOCC3)c2)cc1NC(=O)c1ccc(OCc2ccccc2)cc1,0.0
+Cc1ccc(NC(=O)c2ccc(C#N)cc2)cc1Nc1ncnn2cc(C(=O)N[C@@H](C)c3ccccc3)c(C)c12,0.0
+CNc1ncc2cc(-c3cc(NC(=O)Nc4cccc(C(F)(F)F)c4)ccc3C)ccc2n1,0.0
+CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2cccc(CNC(=O)CNC(=O)c3ccco3)c2)n1,0.0
+CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2cccc(CNC(=O)[C@@H]3C[C@H]3C(=O)[O-])c2)n1,0.0
+C[C@H](Nc1nccc(-c2[nH]c(Cc3cccc(C(N)=O)c3)nc2-c2ccc(F)cc2)n1)c1ccccc1,0.0
+Nc1ncc(NC(=O)c2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2Cl)cc1Cl,0.0
+C[C@H](Nc1cc(-c2oc([C@]3(O)CC[N@@H+](C)CC3)nc2-c2ccc(F)cc2)ccn1)c1ccccc1,0.0
+C[C@H](Nc1cc(-c2sc([C@]3(O)CC[N@@H+](C)CC3)nc2-c2ccc(F)cc2)ccn1)c1ccccc1,0.0
+CC(C)(C)c1cc(NC(=O)NC2Cc3ccccc3C2)n(-c2ccccc2)n1,0.0
+Nc1nc2ccc(-c3[nH]c(-c4c(F)cccc4F)nc3-c3ccccc3)cc2n1S(=O)(=O)C1CCCC1,0.0
+Cc1ccc(NC(=O)c2ccnc(N3CCCC3)c2)cc1-c1ccc2c(C3CC[NH2+]CC3)noc2c1,0.0
+Cc1nnc(-c2ccc(-c3cc(C(=O)Nc4cccc(N5CCOCC5)c4)ccc3C)c(C)c2)o1,0.0
+Cc1ccc(C(=O)Nc2cccc(N3CCOCC3)c2)cc1-c1ccc(-c2csc(N)n2)cc1,0.0
+C[C@H](Nc1nccc(-c2oc([C@]3(O)CC[N@@H+](C)CC3)nc2-c2ccc(F)cc2)n1)c1ccccc1,0.0
+COc1ccc(C(C)(C)C)cc1NC(=O)Nc1ccc(-c2ccc(CN3CCOCC3)nc2)c2ccccc12,0.0
+Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2C)cc1-c1ccc2nc(NCC[NH+]3CCCC3)ncc2c1,0.0
+Cc1cc(C(=O)NCC(=O)NCc2cccc(-n3nc(C(C)(C)C)cc3NC(=O)Nc3ccccc3)c2)no1,0.0
+Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2C)cc1-c1ccc2nc(NCC[NH+]3CCCCC3)ncc2c1,0.0
+Cc1cc(COc2ccc(C3(N4CCN(CCc5ccccc5)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1,0.0
+O=C([O-])[C@H]1[C@H](CN2C(=O)c3ccccc3C2=O)CC[C@@H]1S(=O)(=O)CCc1ccc(-c2ccc(F)cc2)cc1,0.0
+Cc1cc(COc2ccc(S(=O)(=O)C3(C(=O)NO)CCN(C(=O)c4ccccc4)CC3)cc2)c2ccccc2n1,0.0
+O=C(N[O-])c1cnc2cc(C(F)(F)F)ccc2c1N(Cc1cccnc1)S(=O)(=O)c1ccc(-c2ccccc2)cc1,0.0
+O=C(NO)[C@H](CCn1nnc2ccccc2c1=O)COCCc1ccc(-c2ccc(Cl)cc2)cc1,0.0
+O=C(C1CCN(c2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)CC1)N1CCN(CCc2ccccc2)CC1,0.0
+O=C([O-])[C@H]1[C@H](CN2C(=O)c3ccccc3C2=O)CC[C@@H]1SCc1ccc(-c2ccccc2)cc1,0.0
+CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(OCc3cc4ccccc4o3)cn2)o1)C1CCCCC1,0.0
+COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C)cc(-c3ccc4ccccc4c3)cc2C(=O)NO)cc1,0.0
+O=C(NO)[C@H](CCn1nnc2ccccc2c1=O)COc1ccc(-c2ccc(Cl)cc2)cc1,0.0
+O=C([O-])[C@H]1[C@H](Cn2nnc3ccccc3c2=O)CC[C@@H]1S(=O)(=O)CCc1ccc(-c2ccc(Cl)cc2)cc1,0.0
+O=C([O-])[C@H]1[C@H](CN2C(=O)c3ccccc3C2=O)CC[C@@H]1SCCc1ccc(-c2ccc(Cl)cc2)cc1,0.0
+CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(COc3ccc(C(=O)C4CCCCC4)cc3)cc2)cc1)C(=O)[O-],0.0
+O=C(NO)[C@]1(CS(=O)(=O)c2ccc(Oc3ccccc3)cc2)CC[N@H+](CCc2ccccc2)CC1,0.0
+O=C([O-])[C@H]1[C@H](CN2C(=O)c3ccccc3S2(=O)=O)CC[C@@H]1Sc1ccc(-c2ccc(Cl)cc2)cc1,0.0
+O=C1NC(=O)C2(CCCN2c2ccc(Oc3ccc(-c4nc5ccc(F)cc5[nH]4)cc3)nc2)C(=O)N1,0.0
+CCOCC[C@@]1(Oc2ccc(Oc3ccc(-c4nc(-c5ccccc5F)no4)cc3)cc2)C(=O)NC(=O)N=C1[O-],0.0
+O=C(NO)[C@@H](CCn1c(=O)[nH]c2ccccc2c1=O)COc1ccc(-c2ccccc2)cc1,0.0
+O=C([O-])[C@@H](CC#Cc1ccccc1)NS(=O)(=O)c1ccc(-c2ccc3c(c2)OCO3)cc1,0.0
+C[C@@](CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)(NCc1ccc2ccccc2c1)C(=O)NO,0.0
+CNC(=O)[C@@H](NC(=O)c1ccc(-c2cccc(CNC(=O)c3cccc(C(F)(F)F)n3)c2)o1)C1CCOCC1,0.0
+CCOCC[C@@]1(Oc2ccc(Oc3ccc(-c4nnc(-c5ccccc5)o4)cc3)cc2)C(=O)NC(=O)N=C1[O-],0.0
+O=C(C1CCN(c2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)CC1)N1CCN(c2cccc[nH+]2)CC1,0.0
+Cc1cc(COc2ccc(S(=O)(=O)C3(C(=O)NO)CCN(Cc4ccncc4)CC3)cc2)c2ccccc2n1,0.0
+O=C(C1CCN(c2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)CC1)N1CCN(c2ncccn2)CC1,0.0
+CCOCC[C@@]1(Oc2ccc(Oc3ccc(-c4noc(-c5ccccc5)n4)cc3)cc2)C(=O)NC(=O)N=C1[O-],0.0
+CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(COc3ccc(C(=O)c4ccc(F)cc4)cc3)cc2)cc1)C(=O)[O-],0.0
+CC1(C)C[C@@H](O)CN(S(=O)(=O)c2ccc(OCc3ccnc4ccccc34)cc2)[C@H]1C(=O)NO,0.0
+Cc1ccc(C(=O)Nc2cccc(N3CCOCC3)c2)cc1-c1ccc2c(C3CC[NH2+]CC3)noc2c1,0.0
+N#C/C(=C(/N)Sc1ccccc1N)c1cccc([C@H](O)c2cccc3ccccc23)c1,0.0
+Cc1ccc(NC(=O)c2ccnc(N3CCCC3)c2)cc1-c1ccc2c(C3CC[NH2+]CC3)noc2c1,0.0
+Cc1nnc(-c2ccc(-c3cc(C(=O)Nc4cccc(N5CCOCC5)c4)ccc3C)c(C)c2)o1,0.0
+N#C/C(=C(/N)Sc1ccccc1N)c1cccc([C@H](O)c2ccc3ccccc3c2)c1,0.0
+Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(OCC[NH+]4CCCC4)cc3)nnc2c1,0.0
+Cc1nnc(-c2ccc(-c3cc(NC(=O)c4ccnc(N5CCCC5)c4)ccc3C)c(C)c2)o1,0.0
+Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12,0.0
+CC(=O)Nc1cccc(C(=O)Nc2cn3ncc(C#N)c(Nc4ccc(Oc5ccccc5)cc4)c3c2C)c1,0.0
+N#C/C(=C(/N)Sc1ccccc1N)c1cccc([C@@H](O)c2ccc(-c3nnn[n-]3)cc2)c1,0.0
+N#C/C(=C(/N)Sc1ccccc1N)c1cccc([C@@H](O)c2ccc(C#N)cc2)c1,0.0
+C[NH+]1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1,0.0
+Cc1c(Nc2ccccc2)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12,0.0
+N#C/C(=C(/N)Sc1ccccc1N)c1cccc([C@@H](O)C2CCCCC2)c1,0.0
+N#C/C(=C(/N)Sc1ccccc1N)c1cccc([C@H](O)Cc2ccccc2)c1,0.0
+N#C/C(=C(/N)Sc1ccccc1N)c1ccc(C(=O)c2ccccc2)cc1,0.0
+CC(C)(C)c1nc2c3cc[nH]c(=O)c3c3cc(F)ccc3c2[nH]1,0.0
+C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4,0.0
+N#C/C(=C(/N)Sc1ccccc1N)c1cccc(Oc2ccccc2)c1,0.0
+N#C/C(=C(/N)Sc1ccccc1N)c1ccc(Oc2ccccc2)cc1,0.0
+COc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(C#N)cnc2cc1/C=C/CCN1CC[NH+](C)CC1,0.0
+CNC(=O)Nc1cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c2c1C,0.0
+COc1ccccc1Oc1ccc(Nc2c(C#N)cnn3cc(NC(=O)OCCN4CCOCC4)c(C)c23)cc1,0.0
+COc1cc2c(Nc3ccc(Oc4ccccc4)cc3)c(C#N)cnc2cc1OCCN1CCOCC1,0.0
+COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCOCC5)cc4)ccc23)c(Cl)cc1Cl,0.0
+CC[NH+](CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C,0.0
+COc1cc2c(Nc3ccc(CCc4ccccc4)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1,0.0
+Cn1ccnc1Sc1ccc(Nc2c(C#N)cnc3cc(/C=C/CN4CCOCC4)ccc23)cc1Cl,0.0
+Cn1ccnc1Sc1ccc(Nc2c(C#N)cnc3cc(/C=C/CC[NH+]4CCCCC4)ccc23)cc1Cl,0.0
+Cn1ccnc1Sc1ccc(Nc2c(C#N)cnc3cc(/C=C/CC[NH+]4CCCC4)ccc23)cc1Cl,0.0
+COc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(C#N)cnc2cc1/C=C/CCCN1CC[NH+](C)CC1,0.0
+Cn1ccnc1Sc1ccc(Nc2c(C#N)cnc3cc(/C=C/C[NH+]4CCCC4)ccc23)cc1Cl,0.0
+N#Cc1cnc2cnc(NCCN3CCOCC3)cc2c1Nc1ccc(Cc2ccccc2)cc1,0.0
+Cc1c(C(=O)NCCN2CCOCC2)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12,0.0
+N#C/C(=C(/N)Sc1ccccc1N)c1cccc([C@@H](O)c2ccccn2)c1,0.0
+C[C@H](CO)/[NH+]=C(\N)c1c(Nc2ccc(Oc3cccc(F)c3F)cc2)s[nH]c1=O,0.0
+N#C/C(=C(/N)Sc1ccccc1N)c1cccc(C(=O)c2ccccc2)c1,0.0
+Cc1c(OCCN2CCOCC2)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12,0.0
+COc1cc2c(Nc3ccc(Cc4ccccc4)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1,0.0
+Cc1c(Cc2ccccc2)c(=O)oc2cc(OC(=O)C3CC3)ccc12,0.0
+N#Cc1cnc2cnc(NCCN3CCOCC3)cc2c1Nc1ccc(Sc2ccccc2)cc1,0.0
+Nc1cccc(-c2ccc(CC[NH+]3CCN(C(=O)Cc4ccccc4)CC3)cc2)[nH+]1,0.0
+Nc1cccc(-c2ccc(CC[NH+]3CCN(c4cccc5cccnc45)CC3)cc2)[nH+]1,0.0
+Nc1cccc(-c2ccc(CCN3CC[NH+](CCc4ccccc4)CC3)cc2)[nH+]1,0.0
+N/C(=N\c1ccc2nc(N[C@H]3CC[N@H+](Cc4ccccc4)CC3)sc2c1)c1cccs1,0.0
+Nc1cccc(-c2ccc(CC[NH+]3CCN(CC(=O)c4ccccc4)CC3)cc2)[nH+]1,0.0
+Cn1cncc1C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c1cccc(Cl)c1,0.0
+N/C(=N\c1ccc2sc(N[C@H]3CC[N@H+](Cc4ccccc4)CC3)nc2c1)c1cccs1,0.0
+Cc1ncsc1C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c1cccc(Cl)c1,0.0
+C[NH+](C)C1CCN(CCOc2ccc(-c3cccc(N)[nH+]3)c3ccccc23)CC1,0.0
+O=C(c1c[nH]cn1)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1cccc(Cl)c1,0.0
+C[NH+]1CCN(CCOc2ccc(-c3cccc(N)[nH+]3)c3c2CCCC3)CC1,0.0
+Cc1noc(C)c1C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c1cccc(Cl)c1,0.0
+C[NH+]1CCN(CCOc2ccc(-c3cccc(N)[nH+]3)c3ccccc23)CC1,0.0
+C[N@@H+]1CCC[C@@H]1COc1ccc(-c2cccc(N)[nH+]2)c2ccccc12,0.0
+CN(Cc1cc(Cl)ccc1C#N)[C@H]1CC[N@H+](CCc2ccccc2)CC1,0.0
+C[NH+]1CCN(CCOc2ccc(-c3cccc(N)[nH+]3)c3c2CCC3)CC1,0.0
+C[N@@H+]1CC[C@@H](Oc2ccc(-c3cccc(N)[nH+]3)c3ccccc23)C1,0.0
+C[NH+](C)[C@@H]1CCCC[C@@H]1Oc1ccc(-c2cccc(N)[nH+]2)c2ccccc12,0.0
+Nc1cccc(-c2ccc(OCC[NH+]3CCCC3)c3c2CCC3)[nH+]1,0.0
+N/C(=N\c1ccc2nc(N[C@H]3CC[N@H+](CCc4c[nH]cn4)CC3)sc2c1)c1cccs1,0.0
+N/C(=N\c1ccc2nc(NCCc3ccccn3)sc2c1)c1cccs1,0.0
+Nc1cccc(-c2ccc(OCC[NH+]3CCCC3)c3ccccc23)[nH+]1,0.0
+[NH2+]=C1Nc2cc(C[NH2+]Cc3cccc(Cl)c3)ccc2[C@H]2CCC[C@@H]12,0.0
+Cc1cc(N)[nH+]c(C[C@@H]2C[NH2+]C[C@@H]2OCC[NH2+]CCOc2cccc(F)c2)c1,0.0
+Nc1cccc(-c2ccc(OCC[NH+]3CCCC3)c3c2CCCC3)[nH+]1,0.0
+Cc1cc(N)[nH+]c(C[C@H]2C[NH2+]C[C@H]2NCCOCCc2cccc(F)c2)c1,0.0
+Cc1cc(N)[nH+]c(C[C@H]2C[NH2+]C[C@H]2NCC[NH2+]Cc2ccc(Cl)cc2)c1,0.0
+C[NH+](C)CCOc1ccc(-c2cccc(N)[nH+]2)c2c1[C@@H]1CC[C@H]2C1,0.0
+C[NH+](C)CCOc1ccc(-c2cccc(N)[nH+]2)c2ccccc12,0.0
+C[C@@H]1CC(=[NH2+])Nc2ccccc21,0.0
+C[NH+](C)CCOc1ccc(-c2cccc(N)[nH+]2)c2c1CCCC2,0.0
+N/C(=N\c1ccc2nc(NCCN3CCOCC3)sc2c1)c1cccs1,0.0
+C[NH+](C)CCOc1ccc(-c2cccc(N)[nH+]2)c2c1CCC2,0.0
+CCCN(CCc1ccc(-c2ccccc2)cc1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]1NC(C)=O,0.0
+CCCN(CCc1ccc(Cc2ccccc2)cc1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]1NC(C)=O,0.0
+CCCN(CCc1cccc(-c2ccccc2)c1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]1NC(C)=O,0.0
+CC(=O)N[C@H](C(=O)N[C@H](C)CCc1ccccc1)[C@H]1C[C@@H](C(=O)[O-])C[C@@H]1[NH+]=C(N)N,0.0
+CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(O)O)=C[C@H]([NH+]=C(N)N)[C@H]1NC(C)=O,0.0
+CCN(Cc1ccccc1)C(=O)[C@@H](NC(C)=O)[C@H]1C[C@@H](C(=O)[O-])C[C@@H]1[NH+]=C(N)N,0.0
+CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH+]=C(N)N)[C@H]1NC(C)=O,0.0
+CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H](N)[C@H]1NC(=O)C(F)(F)F,0.0
+CC(=O)N[C@H]1[C@H]([N@H+](C)CCc2ccccc2)C=C(C(=O)[O-])C[C@@H]1N,0.0
+CC(=O)N[C@@H]1[C@@H]([NH3+])C=C(C(=O)[O-])O[C@H]1C(=O)N(CCc1ccccc1)C1CC1,0.0
+CCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]1NC(C)=O,0.0
+CC[C@@H](CCc1ccccc1)O[C@@H]1C=C(C(=O)[O-])C[C@H]([NH3+])[C@H]1NC(C)=O,0.0
+CCCN(CCc1cccc(O)c1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]1NC(C)=O,0.0
+CC[C@H](CCc1ccccc1)O[C@@H]1C=C(C(=O)[O-])C[C@H]([NH3+])[C@H]1NC(C)=O,0.0
+CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]1NC(=O)C1CC1,0.0
+CC(=O)N[C@@H]1[C@@H]([NH3+])CC(C(=O)[O-])=C[C@H]1OCc1ccccc1,0.0
+CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(O)O)=C[C@H](N)[C@H]1NC(C)=O,0.0
+CC[C@@H](CC1CCCCC1)O[C@@H]1C=C(C(=O)[O-])C[C@H]([NH3+])[C@H]1NC(C)=O,0.0
+CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]1NC(C)=O,0.0
+CC(=O)N[C@H](C(=O)N1CCCC[C@H]1C)[C@H]1C[C@@H](C(=O)[O-])C[C@@H]1[NH+]=C(N)N,0.0
+CC[C@@H](CCC1CCCCC1)O[C@@H]1C=C(C(=O)[O-])C[C@H]([NH3+])[C@H]1NC(C)=O,0.0
+CC(=O)N[C@H]1[C@H]([N@H+](C)C2CCCCC2)C=C(C(=O)[O-])C[C@@H]1N,0.0
+CCCN(CCCc1ccccc1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]1NC(C)=O,0.0
+CC(=O)N[C@@H]1[C@@H]([NH3+])CC(C(=O)[O-])=C[C@H]1Oc1ccccc1,0.0
+CCC[C@@H]1CCCCN1C(=O)[C@@H](NC(C)=O)[C@H]1C[C@@H](C(=O)[O-])C[C@@H]1[NH+]=C(N)N,0.0
+CC(=O)N[C@@H](C(=O)N1CCCC1)[C@H]1C[C@@H](C(=O)[O-])C[C@@H]1[NH+]=C(N)N,0.0
+CC(=O)N[C@@H](C(=O)N1CCCCC1)[C@H]1C[C@@H](C(=O)[O-])C[C@@H]1[NH+]=C(N)N,0.0
+CC(=O)N[C@@H](C(=O)N1CCC1)[C@H]1C[C@@H](C(=O)[O-])C[C@@H]1[NH+]=C(N)N,0.0
+CC(=O)N[C@@H](C(=O)N1CCCCCC1)[C@H]1C[C@@H](C(=O)[O-])C[C@@H]1[NH+]=C(N)N,0.0
+CC(=O)N[C@@H]1[C@@H]([NH3+])CC(C(=O)[O-])=C[C@H]1OC1CCCCC1,0.0
+C/C=C\[C@@H]1C[C@H](C(=O)[O-])[NH2+][C@H]1[C@@H](NC(C)=O)[C@@H]1CCC=CCO1,0.0
+CC(=O)N[C@H]1[C@H]([NH+]2CCCCCCCC2)C=C(C(=O)[O-])C[C@@H]1N,0.0
+CC(=O)N[C@@H]1[C@@H]([NH3+])C=C(C(=O)[O-])O[C@H]1C(=O)N1[C@H](C)CC[C@H]1C,0.0
+CC(=O)N[C@@H](C(=O)N1CCSCC1)[C@H]1C[C@@H](C(=O)[O-])C[C@@H]1[NH+]=C(N)N,0.0
+CC(=O)N[C@H]1[C@H]([C@H](O)[C@@H](O)CO)OC(C(=O)[O-])=C[C@@H]1NC(N)=[NH2+],0.0
+CC(=O)N[C@@H](C(=O)N1CCOCC1)[C@H]1C[C@@H](C(=O)[O-])C[C@@H]1[NH+]=C(N)N,0.0
+CC(=O)N[C@H]1[C@H](N2CCCCC[C@@H]2CO)C=C(C(=O)[O-])C[C@@H]1[NH3+],0.0
+CCC(CC)O[C@H]1C=C(C(=O)[O-])C[C@H](NC(N)=[NH2+])[C@@H]1NC(C)=O,0.0
+CC(=O)N[C@H]1[C@H]([NH+]2CCCCC2)C=C(C(=O)[O-])C[C@@H]1N,0.0
+C/C=C\[C@@H]1C[C@H](C(=O)[O-])[NH2+][C@H]1[C@@H](NC(C)=O)[C@H]1CC=CCO1,0.0
+C/C=C\[C@@H]1C[C@H](C(=O)[O-])[NH2+][C@H]1[C@@H](NC(C)=O)[C@](C)(O)CCC,0.0
+CCCC[C@@H](NC(C)=O)[C@@H]1C[C@@H](C(=O)[O-])C[C@H]1[NH+]=C(N)N,0.0
+Cc1c(C(=O)C(N)=O)c2c(OC/C([O-])=N/S(=O)(=O)c3ccccc3)cc3c(c2n1Cc1ccccc1)CCCC3,0.0
+Cc1c(CC(N)=O)c2c(OCC(=O)[O-])cccc2n1Cc1ccccc1-c1ccccc1,0.0
+Cc1c(CC(=O)NN)c2cc(-c3ccccc3)ccc2n1Cc1ccccc1,0.0
+CCc1c(C(=O)C(N)=O)c2c(OCC(C)=O)cccn2c1Cc1ccccc1-c1ccccc1,0.0
+COc1ccc2c(c1)c(CC(=O)NN)c(C)n2Cc1cccc(-c2ccccc2)c1,0.0
+CCc1c(CC(N)=O)c2cc(OCc3ccccc3C(=O)[O-])ccc2n1Cc1ccccc1,0.0
+Cc1c(C(=O)C(N)=O)c2c(OCC(=O)[O-])cccc2n1Cc1cccc2ccccc12,0.0
+Cc1c(C(=O)C(N)=O)c2c(OCCCC(=O)[O-])cccc2n1Cc1ccccc1-c1ccccc1,0.0
+COc1ccc2c(c1)c(CC(=O)NN)c(C)n2Cc1cccc(OCc2ccccc2)c1,0.0
+Cc1c(CC(N)=O)c2cc(OCc3ccccc3C(=O)[O-])ccc2n1Cc1ccccc1,0.0
+COc1ccc2c(c1)c(CC(=O)NN)c(C)n2Cc1ccccc1-c1ccccc1,0.0
+Cc1c(C(=O)C(N)=O)c2c(OCC(=O)[O-])cccc2n1Cc1cccc(-c2ccccc2)c1,0.0
+Cc1c(C(=O)C(N)=O)c2c(OCC(=O)[O-])cccc2n1Cc1ccccc1-c1ccccc1,0.0
+Cc1c(C(=O)C(N)=O)c2c(OCC(=O)[O-])cccc2n1Cc1ccc(-c2ccccc2)cc1,0.0
+CCc1c(C(=O)C(N)=O)c2c(OC/C([O-])=N/S(=O)(=O)c3ccccc3)cccc2n1Cc1ccccc1,0.0
+NC(=O)C(=O)c1c(C2CC2)n(Cc2ccccc2-c2ccccc2)c2cccc(OCC(=O)[O-])c12,0.0
+CCc1c(C(=O)C(N)=O)c2c(OCC(=O)[O-])cccc2n1C(=O)c1ccccc1,0.0
+CCc1c(C(=O)C(N)=O)c2c(CC(=O)[O-])cccc2n1S(=O)(=O)c1ccccc1,0.0
+Cc1c(C(=O)C(N)=O)c2c(O[C@H](C)C(=O)[O-])cccc2n1Cc1ccccc1,0.0
+CCCCCCCCNC(=O)Cn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1,0.0
+CCc1c(C(=O)C(N)=O)c2c(O[C@H](C)C(=O)[O-])cccc2n1Cc1ccccc1,0.0
+Cc1c(C(=O)C(N)=O)c2c(OCC(=O)[O-])cccc2n1Cc1ccccc1Cl,0.0
+CCc1c(C(=O)C(N)=O)c2c(OCC(=O)[O-])cccn2c1Cc1ccccc1-c1ccccc1,0.0
+CCc1c(C(=O)C(N)=O)c2c(OCC(=O)[O-])cccc2n1Cc1ccccc1-c1ccccc1,0.0
+CCCCCCCCN(C)C(=O)Cn1cc(Cc2cnc(=O)n(CC(=O)NC)c2)c(=O)nc1SCc1ccc(F)cc1,0.0
+CCc1c(C(=O)C(N)=O)c2c(OCC(=O)[O-])cccc2n1Cc1cccc(Cl)c1,0.0
+CCCCCCCCN(C)C(=O)Cn1cc(Cc2cnc(=O)n(CC(=O)[O-])c2)c(=O)nc1SCc1ccc(F)cc1,0.0
+Cc1c(C(=O)C(N)=O)c2c(OCC(=O)[O-])cccc2n1Cc1ccccc1,0.0
+O=C([O-])C[C@@H](CSc1ccc(Cc2ccccc2)cc1)NC(=O)CCCCCCc1ccccc1,0.0
+CCCc1c(C(=O)C(N)=O)c2c(OCC(=O)[O-])cccc2n1Cc1ccccc1-c1ccccc1,0.0
+CCc1c(C(=O)C(N)=O)c2c(OCC(=O)[O-])cccc2n1Cc1ccccc1Cc1ccccc1,0.0
+CCCCCCCCCCCCN(C)C(=O)Cn1cc(Cc2cnc(OC)nc2)c(=O)nc1SCc1ccc(F)cc1,0.0
+CCCCCCCCN(C)C(=O)Cn1cc(Cc2cnc(=O)n(CC)c2)c(=O)nc1SCc1ccc(F)cc1,0.0
+CCCCCCCCN(C)C(=O)Cn1cc(Cc2cnc(=O)[nH]c2)c(=O)nc1SCc1ccc(F)cc1,0.0
+CCc1c(C(=O)C(N)=O)c2c(O[C@H](CCc3ccccc3)C(=O)[O-])cccc2n1Cc1ccccc1,0.0
+CCCCCCCCN(C)C(=O)Cn1cc(Cc2cnc(=O)n(C)c2)c(=O)nc1SCc1ccc(F)cc1,0.0
+CCCCCCCCN(C)C(=O)Cn1cc(Cc2cnc(OC)nc2)c(=O)nc1SCc1ccc(F)cc1,0.0
+O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCN(c2ncc3ccccc3n2)CC1,0.0
+O=C(NCc1nc(-c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)NC6=O)CCC5)cs1)OCc1ccccc1,0.0
+O=C1NC(=O)c2c1c1c(c3[nH]c4ccc(-c5csc(CNC(=O)C6CCCC6)n5)cc4c23)CCC1,0.0
+Cc1sc(-c2ccccc2)nc1C(=O)Nc1cccc(Cc2n[nH]c(=O)c3ccccc23)c1,0.0
+O=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1,0.0
+O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1ccc2c(c1)Cc1c-2[nH]c(=O)c2ccccc12,0.0
+O=C(Nc1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)c1ccc(-n2cccn2)nc1,0.0
+O=c1[nH]c(CCC[N@@H+]2CC=C(c3ccc(-c4ccccc4)cc3)CC2)nc2ccccc12,0.0
+O=c1[nH]c2ccc(CCC[N@@H+]3CC=C(c4ccccc4)CC3)cc2c2ccccc12,0.0
+O=C1NC(=O)c2c1c1c(c3[nH]c4ccc(-c5csc(-c6ccno6)n5)cc4c23)CCC1,0.0
+O=C1NC(=O)c2c1c1c(c3[nH]c4ccc(-c5csc(CNC(=O)C6CC6)n5)cc4c23)CCC1,0.0
+O=c1[nH]c2ccc(CC[N@@H+]3CC=C(c4ccccc4)CC3)cc2c2ccccc12,0.0
+COc1cc2c(cc1OC)CN(C(=O)C1CCN(C(=O)c3cccc(Cc4n[nH]c(=O)c5ccccc45)c3)CC1)CC2,0.0
+O=C1c2ccccc2C(=O)N1c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1,0.0
+Cc1c(Cc2ccc(F)c(C(=O)N3CCN(C(=O)C4(Nc5ccccc5)CCCC4)CC3)c2)n[nH]c(=O)c1C,0.0
+O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CCCC2)CC1,0.0
+O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(c2cccc[nH+]2)CC1,0.0
+O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(c2ccccc2)CC1,0.0
+O=C(CCn1c2c(c(=O)[nH]c1=O)CCCC2)NCC(=O)c1ccc2ccccc2c1,0.0
+O=c1[nH]c2cc(C[N@@H+]3CC=C(c4ccccc4)CC3)ccc2c2ccccc12,0.0
+O=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCC[N@@H+](Cc2ccccc2)CC1,0.0
+O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCCN(C(=O)N2CCOCC2)CC1,0.0
+CN(Cc1ccccc1)C(=O)C1CCN(C(=O)c2cccc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1,0.0
+O=c1[nH]c(N2CCC([N@@H+]3CC=C(c4ccccc4)CC3)CC2)nc2ccccc12,0.0
+COc1ccc(NC(=O)N2CCCN(C(=O)c3cccc(Cc4n[nH]c(=O)c5ccccc45)c3)CC2)cc1,0.0
+O=c1[nH]c(C2=C[C@H]([N@@H+]3CC=C(c4ccccc4)CC3)CCC2)nc2ccccc12,0.0
+O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)N2CCOCC2)CC1,0.0
+O=c1[nH]c(C2=C[C@@H]([N@@H+]3CC=C(c4ccccc4)CC3)CC2)nc2c(Cl)cccc12,0.0
+Cc1nc(-c2ccccc2)sc1C(=O)Nc1cccc(Cc2n[nH]c(=O)c3ccccc23)c1,0.0
+O=C(NC1CCCC1)C1CCN(C(=O)c2cccc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1,0.0
+O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCN(C(=O)C2CCCC2)CC1,0.0
+O=c1[nH]c(C2=C[C@@H]([N@H+]3CC[C@H](c4ccccc4)CC3)CC2)nc2c(Cl)cccc12,0.0
+O=C1NC[C@H]2c3c(cccc31)CCN2C(=O)Cc1ccc(OCc2ccccc2)cc1,0.0
+COc1ccc(-n2cc(C(=O)Nc3cccc(Cc4n[nH]c(=O)c5ccccc45)c3)c(C)n2)cc1,0.0
+Cc1cccc(-c2nc3c(=O)n(Cc4ccccc4)nc(C)c3c3cc(-c4ccccc4)nn23)c1,0.0
+FC(F)(F)c1cccc(-c2ccc(CN3CCc4c([nH]c5ccccc45)[C@H]3c3ccc4c(c3)OCO4)o2)c1,0.0
+O=C(c1cc2ccc(O)cc2o1)N1Cc2c([nH]c3ccccc3c2=O)[C@H]1c1ccc2c(c1)CCO2,0.0
+C[NH+]1CCN(C(=O)c2ccc(-c3ccc(C(=O)N4CCc5c([nH]c6ccccc56)[C@@H]4c4ccc5c(c4)CCO5)o3)cc2)CC1,0.0
+CC(=O)Nc1cccc(-c2ccc(C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3c3ccc4c(c3)OCO4)o2)c1,0.0
+Cc1nn(Cc2ccccc2)c(=O)c2nc(-c3ccccn3)n3nc(-c4ccccc4)cc3c12,0.0
+O=C(c1ccc(-c2cccnc2)o1)N1Cc2c([nH]c3ccccc3c2=O)[C@H]1c1ccc2c(c1)CCO2,0.0
+Cc1ncc(-c2cnc(N3Cc4c([nH]c5ccccc5c4=O)[C@@H]3c3ccc4c(c3)CCO4)nc2)n1Cc1ccccc1,0.0
+O=C(c1cc2ccc(O)cc2o1)N1Cc2c([nH]c3ccccc3c2=O)[C@H]1c1ccc2c(c1)OCO2,0.0
+Cc1nn(Cc2ccccc2)c(=O)c2nc(-c3cccnc3)n3nc(-c4ccccc4)cc3c12,0.0
+Cc1nn(Cc2ccccc2)c(=O)c2nc(CCc3ccccc3)n3nc(-c4ccccc4)cc3c12,0.0
+O=C(C#Cc1ccccc1)N1Cc2c([nH]c3ccccc3c2=O)[C@@H]1c1ccc2c(c1)OCO2,0.0
+O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1C1CCCCC1,0.0
+Cc1[nH+]cc(-c2cnc(N3CCc4c([nH]c5ccccc45)[C@@H]3c3ccc4c(c3)CCO4)nc2)n1C,0.0
+O=C(c1ccc(-c2ccncc2)o1)N1Cc2c([nH]c3ccccc3c2=O)[C@H]1c1ccc2c(c1)OCO2,0.0
+O=C(c1ccc(-c2ccco2)o1)N1Cc2c([nH]c3ccccc3c2=O)[C@H]1c1ccc2c(c1)OCO2,0.0
+O=C(c1ccc(-c2ccc(OCC[NH+]3CCCC3)cc2)o1)N1Cc2c([nH]c3ccccc3c2=O)[C@H]1c1ccc2c(c1)OCO2,0.0
+O=C1CN([C@H]2CC[N@H+](Cc3ccccc3)CC2)C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N12,0.0
+O=C(c1ccc(-c2ccsc2)o1)N1Cc2c([nH]c3ccccc3c2=O)[C@H]1c1ccc2c(c1)OCO2,0.0
+O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1C1CN(Cc2ccccc2)C1,0.0
+O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1[C@@H]1CC[N@@H+](CCc2ccccn2)C1,0.0
+O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1c1cccnc1,0.0
+Cc1nn(Cc2ccc3c(c2)OCO3)c(=O)c2nc(C)n3nc(-c4ccccc4)cc3c12,0.0
+Oc1ccc(-c2cnc(N3CCc4c([nH]c5ccccc45)[C@H]3c3ccc4c(c3)CCO4)nc2)cc1,0.0
+O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1Cc1ccccc1,0.0
+O=C(/C=C/c1ccccc1)N1Cc2c([nH]c3ccccc3c2=O)[C@@H]1c1ccc2c(c1)OCO2,0.0
+O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(=O)[nH]c3)N2C(=O)CN1[C@@H]1CC[N@@H+](Cc2ccccc2)C1,0.0
+O=C(NCc1ccccc1)N1Cc2c([nH]c3ccccc3c2=O)[C@@H]1c1ccc2c(c1)OCO2,0.0
+O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1c1cccs1,0.0
+O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1c1cncnc1,0.0
+O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1[C@@H]1CC[N@@H+](CCc2cnccn2)C1,0.0
+O=c1c2c([nH]c3ccccc13)[C@H](c1ccc3c(c1)OCO3)N(S(=O)(=O)/C=C/c1ccccc1)C2,0.0
+O=C(Cc1ccccc1)N1Cc2c([nH]c3ccccc3c2=O)[C@@H]1c1ccc2c(c1)OCO2,0.0
+O=C(CCc1ccccc1)N1Cc2c([nH]c3ccccc3c2=O)[C@@H]1c1ccc2c(c1)OCO2,0.0
+O=C(c1ccc(-c2ccccn2)o1)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccc2c(c1)CCO2,0.0
+Cc1nn(Cc2ccccc2)c(=O)c2nc(C)n3nc(-c4cccnc4)cc3c12,0.0
+CC(=O)CCc1nc2c(=O)n(Cc3ccccc3)nc(C)c2c2cc(-c3ccccc3)nn12,0.0
+O=c1c2c([nH]c3ccccc13)[C@H](c1ccc3c(c1)OCO3)N(C/C=C/c1ccccc1)C2,0.0
+O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1[C@@H]1CC[N@@H+](Cc2ccccc2)C1,0.0
+COc1ccc(N2CC(=O)N3[C@H](c4ccc5c(c4)OCO5)c4[nH]c5ccccc5c4C[C@@H]3C2=O)cc1,0.0
+O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1c1ccsc1,0.0
+O=C(Nc1cc(F)ccc1F)[C@H]1C(=O)N2c3ccc(F)cc3Cc3cccc1c32,0.0
+CC(C)(C)c1cc(/C=C2\CCN(c3cccnc3)S2(=O)=O)cc(C(C)(C)C)c1O,0.0
+CC(C)(C)c1cc(/C=C2\CCN(c3ccncc3)S2(=O)=O)cc(C(C)(C)C)c1O,0.0
+CC(C)(C)CC(=O)c1c(CC(C)(C)C(=O)[O-])n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12,0.0
+CC(C)(C)c1cc(/C=C2/CCN(c3ccc(Cl)cc3)S2(=O)=O)cc(C(C)(C)C)c1O,0.0
+NS(=O)(=O)c1ccc(-c2sc(COc3cc(Cl)cc(Cl)c3)nc2-c2ccc(F)cc2)cc1,0.0
+COc1ccc2c(c1)c(CC(=O)NOCc1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1,0.0
+O=C(Nc1ccc(F)cc1F)[C@H]1C(=O)N2c3ccccc3Oc3cccc1c32,0.0
+NS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)c3ccccc3C2)cc1,0.0
+Fc1ccc(-c2[nH]c(-c3ccc(F)cc3)c3c2[C@H]2CC[C@@H]3CC2)cc1,0.0
+Fc1ccc(-c2[nH]c(-c3ccc(F)cc3)c3c2[C@@H]2CC[C@H]3C2)cc1,0.0
+CN1C([O-])=C(C(=O)Nc2ccccc2Cl)c2cc(Cl)ccc2S1(=O)=O,0.0
+CN1OCC/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1(=O)=O,0.0
+COc1ccc(-n2nc(C#CCN(O)C(=O)c3ccccc3)cc2-c2ccc(C)cc2)cc1,0.0
+NS(=O)(=O)c1ccc(-c2oc3ccccc3c2-c2ccc(F)cc2)cc1,0.0
+O=c1c2ccccc2c(S(=O)(=O)c2ccccc2)c([O-])n1Cc1ccccc1,0.0
+O=C(Nc1nccs1)c1c([O-])n2c3c(cccc13)CCc1ccccc1-2,0.0
+O=C(Nc1ccc(Cl)cc1)[C@H]1C(=O)N2c3ccccc3CCc3cccc1c32,0.0
+CC(C)(C)c1cc(/C=C2\OC(N=C(N)N)=NC2=O)cc(C(C)(C)C)c1O,0.0
+Fc1ccc(-c2[nH]c(-c3ccc(F)cc3)c3c2CCC3)cc1,0.0
+CC(C)(C)c1cc(/C=C2\SC(N=C(N)N)=NC2=O)cc(C(C)(C)C)c1O,0.0
+CC1(C)C(=O)C(c2ccc(F)cc2)=C1c1ccc(S(C)(=O)=O)cc1,0.0
+CC(C)(C)c1cc(/C=C2\CCCNS2(=O)=O)cc(C(C)(C)C)c1O,0.0
+NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c3c2-c2ccc(F)cc2CS3)cc1,0.0
+COC(=O)[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)[O-])CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C,0.0
+COc1ccc2c(c1)c(Cc1nc(-c3ccc4ccccc4c3)cs1)c(C)n2C(=O)c1ccc(Cl)cc1,0.0
+O=C([O-])c1ccc2c(c1)[C@H](SCC[N@H+]1CC[C@H](n3c(=O)[nH]c4ccccc43)CC1)c1ccccc1CO2,0.0
+O=C([O-])c1ccc2c(c1)/C(=C/Cn1cnc3cc(C(=O)NCc4ccccc4)ccc31)c1ccccc1CO2,0.0
+O=C(Nc1cc(F)ccc1F)[C@H]1C(=O)N2c3ccc(F)cc3Cc3cccc1c32,0.0
+O=C([O-])c1ccc2c(c1)/C(=C/Cn1cnc3ccc(C(=O)NCc4ccccc4)cc31)c1ccccc1CO2,0.0
+COc1ccc2c(c1)c(CC(=O)Nc1ccc(-c3ccccc3)cc1)c(C)n2C(=O)c1ccc(Cl)cc1,0.0
+CS(=O)(=O)c1ccc(-c2nc(NCc3cc4ccccc4s3)cc(C(F)(F)F)n2)cc1,0.0
+O=C([O-])c1ccc2c(c1)[C@H](SCC[N@@H+]1CCc3ccccc3C1)c1ccccc1CO2,0.0
+COc1ccc2c(c1)c(CC(=O)Nc1cc(C)c(C(=O)Nc3ccccc3)cc1OC)c(C)n2C(=O)c1ccc(Cl)cc1,0.0
+O=C([O-])c1ccc2c(c1)[C@H](SCC[N@H+]1CC[C@H](c3ccccc3)CC1)c1ccccc1CO2,0.0
+CC(C)(C)c1cc(/C=C2\CCN(c3cccnc3)S2(=O)=O)cc(C(C)(C)C)c1O,0.0
+O=C([O-])c1ccc2c(c1)[C@H](SCC[NH+]1CCN(c3ccccc3)CC1)c1ccccc1CO2,0.0
+COC1(c2cc(F)cc(OCc3cc(-c4ccccc4)n(-c4ccc(S(C)(=O)=O)cc4)n3)c2)CCOCC1,0.0
+NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(c2)CCC3)cc1,0.0
+CS(=O)(=O)c1ccc(-c2nc3ccccc3c(-c3ccccc3)c2-c2ccccc2)cc1,0.0
+O=C([O-])Cc1ccc2c(c1)/C(=C/C[N@H+]1CC[C@H](Cc3ccccc3)CC1)c1ccccc1CO2,0.0
+C[C@@]1(O)OC(=O)C(c2ccc3ccccc3c2)=C1c1ccc(S(C)(=O)=O)cc1,0.0
+CC(C)(C)c1cc(/C=C2\CCN(c3ccncc3)S2(=O)=O)cc(C(C)(C)C)c1O,0.0
+CC(C)(C)CC(=O)c1c(CC(C)(C)C(=O)[O-])n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12,0.0
+CC(C)(C)c1cc(/C=C2/CCN(c3ccc(Cl)cc3)S2(=O)=O)cc(C(C)(C)C)c1O,0.0
+Fc1ccc(-c2[nH]c(-c3ccc(-n4ccnc4)cc3)c3c2CCCC3)cc1,0.0
+CS(=O)(=O)c1ccc(-n2nc(COc3cccc(N4CCOCC4)c3)cc2-c2ccccc2)cc1,0.0
+CS(=O)(=O)c1ccc(-c2cc(C(=O)[O-])c3ccc4ccccc4c3n2)cc1,0.0
+NS(=O)(=O)c1ccc(-c2sc(COc3cc(Cl)cc(Cl)c3)nc2-c2ccc(F)cc2)cc1,0.0
+O=C([O-])c1ccc2c(c1)[C@H](SCC[NH+]1CCN(Cc3ccccc3)CC1)c1ccccc1CO2,0.0
+COc1ccc2c(c1)c(CC(=O)NCc1ccc(C)cc1)c(C)n2C(=O)c1ccc(Cl)cc1,0.0
+COc1ccc2c(c1)c(CC(=O)NOCc1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1,0.0
+NS(=O)(=O)c1ccc(-n2nc(COCc3ccccc3)cc2-c2ccc(Cl)cc2)cc1,0.0
+CS(=O)(=O)c1ccc(-c2nn(CCc3ccccc3)c(C(F)(F)F)c2-c2ccc(F)cc2)cc1,0.0
+O=C(Nc1ccc(F)cc1F)[C@H]1C(=O)N2c3ccccc3Oc3cccc1c32,0.0
+Cc1cnc(NC(=O)c2c([O-])n3c4c(cc(F)cc24)Cc2cc(F)ccc2-3)s1,0.0
+NS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)c3ccccc3C2)cc1,0.0
+COc1ccc2c(c1)c(CC(=O)Nc1ccc(Cl)cc1)c(C)n2C(=O)c1ccc(Cl)cc1,0.0
+Fc1ccc(-c2[nH]c(-c3ccc(F)cc3)c3c2[C@H]2CC[C@@H]3CC2)cc1,0.0
+NS(=O)(=O)c1ccc(-c2cc(F)c(F)cc2-c2ccc3c(c2)OCCO3)cc1,0.0
+COc1cc(OCc2cc(-c3ccccc3)n(-c3ccc(S(C)(=O)=O)cc3)n2)cc(OC)c1OC,0.0
+CS(=O)(=O)c1ccc(-n2nc(COc3ccc4c(c3)OCO4)cc2-c2ccccc2)cc1,0.0
+COc1ccc2c(c1)c(Cc1nc(-c3ccc(Br)cc3)cs1)c(C)n2C(=O)c1ccc(Cl)cc1,0.0
+Cc1cc(/C=C/c2cccc3ccccc23)cc(C)c1O,0.0
+CC(=O)Nc1ccccc1-c1cc(Cl)cc(-n2nc(C)c3cnc(N[C@@H](C)c4ccccc4)cc32)c1,0.0
+C[C@@H](Oc1cc(-n2cnc3cc(-c4cc[nH+]c(N5CCOCC5)c4)ccc32)sc1C(N)=O)c1ccccc1C(F)(F)F,0.0
+C[C@@H](Oc1cc(-n2cnc3cc(-c4ccccn4)ccc32)sc1C(N)=O)c1ccccc1C(F)(F)F,0.0
+C[C@@H](Oc1cc(-n2cnc3cc(-c4ccnc(N[C@H]5CC[N@H+](C)CC5)n4)ccc32)sc1C(N)=O)c1ccccc1Cl,0.0
+C[C@@H](Oc1cc(-n2cnc3ccc(-c4ccccc4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F,0.0
+C[C@@H](Oc1cc(-n2cnc3cc(-c4cc[nH+]c(N[C@H]5CC[N@H+](C)CC5)c4)ccc32)sc1C(N)=O)c1ccccc1Cl,0.0
+C[C@@H](Oc1cc(-n2cnc3cc(-c4cnc(N)nc4)ccc32)sc1C(N)=O)c1ccccc1C(F)(F)F,0.0
+Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3Cc3ccccc3)ncc1CC2,0.0
+C[C@@H](Oc1cc(-n2cnc3cc(-c4ccnc(N)n4)ccc32)sc1C(N)=O)c1ccccc1C(F)(F)F,0.0
+C[C@@H](Oc1cc(-n2cnc3cc(-c4ccnc(N5CC[NH+](C)CC5)c4)ccc32)sc1C(N)=O)c1ccccc1Cl,0.0
+C[C@@H](Oc1cc(-n2cnc3cc(-c4ccc(N[C@H]5CC[N@H+](C)CC5)nc4)ccc32)sc1C(N)=O)c1ccccc1Cl,0.0
+C[C@@H](Oc1cc(-n2cnc3cc(-c4cccnc4)ccc32)sc1C(N)=O)c1ccccc1C(F)(F)F,0.0
+C[C@H](Oc1cc(-n2cnc3ccc(O[C@H]4CC[N@H+](C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F,0.0
+C[C@@H](Oc1cc(-n2cnc3cc(-c4ccncc4)ccc32)sc1C(N)=O)c1ccccc1C(F)(F)F,0.0
+COc1cc(Nc2ncc3c(C)nc(-c4cccc(C(F)(F)F)c4)n3n2)cc(OC)c1OC,0.0
+C[C@@H](Oc1cc(-n2cnc3cc(-c4ccccc4)ccc32)sc1C(N)=O)c1ccccc1C(F)(F)F,0.0
+C[C@@H](Oc1cc(-n2cnc3cc(-c4cccs4)ccc32)sc1C(N)=O)c1ccccc1C(F)(F)F,0.0
+C[C@@H](Oc1cc(-n2cnc3cc(-c4ccnc(N5CC[NH2+]CC5)c4)ccc32)sc1C(N)=O)c1ccccc1Cl,0.0
+C[C@H](Oc1cc(-n2cnc3ccc(OC[C@H]4CC[N@H+](C)CC4)cc32)sc1C(N)=O)c1ccccc1Cl,0.0
+C[C@@H](Oc1cc(-n2cnc3cc(-c4cn[nH]c4)ccc32)sc1C(N)=O)c1ccccc1C(F)(F)F,0.0
+C[C@H](Oc1cc(-c2cnc3ccccn23)sc1C(N)=O)c1ccccc1Cl,0.0
+C[C@@H](Oc1cc(-n2cnc3cc(-c4cnn(C)c4)ccc32)sc1C(N)=O)c1ccccc1C(F)(F)F,0.0
+Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3Nc3ccccc3)ncc1CC2,0.0
+Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3Oc3ccccc3)ncc1CC2,0.0
+C[C@@H](Oc1cc(-n2cnc3cc(-c4ccc[nH]4)ccc32)sc1C(N)=O)c1ccccc1C(F)(F)F,0.0
+C[C@@H](Oc1cc(-n2cnc3cc(-c4cnn(CCN5CCOCC5)c4)ccc32)sc1C(N)=O)c1ccccc1Cl,0.0
+C[C@H](Oc1cc(-n2cnc3ccc(O[C@@H]4CCC[N@@H+](C)CC4)cc32)sc1C(N)=O)c1ccccc1Cl,0.0
+C[C@H](Oc1cc(-n2cnc3ccc(OC[C@H]4CC[N@H+](C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F,0.0
+C[C@@H](Oc1cc(-n2cnc3ccc(-c4ccncc4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F,0.0
+C[C@@H](Oc1cc(-n2cnc3ccc(-c4ccncc4)cc32)sc1C(N)=O)c1ccccc1Cl,0.0
+C[NH+]1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)Cc3cccs3)C4)cc2)CC1,0.0
+C[C@@H](Oc1cc(-n2cnc3cc(-c4cnn(CCN5CC[NH+](C)CC5)c4)ccc32)sc1C(N)=O)c1ccccc1Cl,0.0
+C[C@@H](Oc1cc(-n2cnc3ccc(-c4cccnc4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F,0.0
+C[C@H](Oc1cc(-n2cnc3ccc(OC[C@@H](O)C[NH+]4CCCC4)cc32)sc1C(N)=O)c1ccccc1Cl,0.0
+C[C@H](Oc1cc(-c2cnc3ccccn23)sc1C(N)=O)c1ccc(CN2CC[NH+](C)CC2)cc1Cl,0.0
+C[C@@H](Oc1cc(-n2cnc3cc(-c4ccncc4)ccc32)sc1C(N)=O)c1ccccc1Cl,0.0
+C[C@H](Oc1cc(-c2cnc3ccccn23)sc1C(N)=O)c1ccc(CN2CCS(=O)(=O)CC2)cc1Cl,0.0
+C[C@H](Oc1cc(-n2cnc3ccc(O[C@H]4CC[N@H+](C)CC4)cc32)sc1C(N)=O)c1ccccc1Cl,0.0
+COc1cc(N2CC[NH+](C)CC2)ccc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2,0.0
+C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4,0.0
+C[C@H](Oc1cc(-c2cnc3ccccn23)sc1C(N)=O)c1ccc(C[N@H+]2CC[C@H](F)CC2)cc1Cl,0.0
+Nc1nc2c(Cc3ccc(-c4ccccc4)cc3)c[nH]c2c(=O)[nH]1,0.0
+O=c1[nH]cnc2c([C@@H]3N[C@H](CSc4ccccc4)[C@@H](O)[C@H]3O)c[nH]c12,0.0
+Nc1nc2c(Cc3ccc(OCc4ccccc4)cc3)c[nH]c2c(=O)[nH]1,0.0
+Nc1nc2c(Cc3cccc(OCc4ccccc4)c3)c[nH]c2c(=O)[nH]1,0.0
+O=c1[nH]cnc2c(Cc3cccc(OCc4ccccc4)c3)c[nH]c12,0.0
+Nc1nc2nc(NCc3ccccc3)[nH]c2c(=O)[nH]1,0.0
+Nc1nc2c(C[C@@H]3CCC[C@@H](C(F)(F)F)C3)c[nH]c2c(=O)[nH]1,0.0
+Nc1nc2c(ncn2Cc2ccccc2[C@@H](F)C(F)(F)P(=O)([O-])[O-])c(=O)[nH]1,0.0
+Nc1nc2c(C[C@H]3[C@@H]4C[C@H]5C[C@@H](C4)C[C@@H]3C5)c[nH]c2c(=O)[nH]1,0.0
+O=c1[nH]cnc2c(C[C@@H]3[NH2+][C@H](CO)[C@H](O)[C@@H]3O)c[nH]c12,0.0
+Nc1nc2c(c(=O)[nH]1)N/C(=[NH+]\Cc1ccccc1)C2,0.0
+Nc1nc(=O)c2[nH]cc([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1,0.0
+Nc1nc2c(Cc3cccc(O)c3)c[nH]c2c(=O)[nH]1,0.0
+Nc1nc2c(Cc3cccc(Cl)c3)c[nH]c2c(=O)[nH]1,0.0
+Nc1nc2c(Cc3ccccc3)c[nH]c2c(=O)[nH]1,0.0
+C[C@@H]1CCC[C@@H](Cc2c[nH]c3c(=O)[nH]c(N)nc23)C1,0.0
+Nc1nc2[nH]c(Cc3ccccc3)nc2c(=O)[nH]1,0.0
+Nc1nc2c(C[N@@H+]3C[C@H](CO)[C@@H](O)C3)c[nH]c2c(=O)[nH]1,0.0
+Cc1ccsc1CNc1nc2nc(N)[nH]c(=O)c2[nH]1,0.0
+Nc1nc2c(Cc3ccc(Cl)cc3)c[nH]c2c(=O)[nH]1,0.0
+Nc1nc2c([C@H]3N[C@H](CO)[C@H](O)[C@@H]3O)c[nH]c2c(=O)[nH]1,0.0
+O=c1[nH]cnc2c([C@@H]3N[C@H](CO)[C@@H](O)[C@@H]3O)n[nH]c12,0.0
+Nc1nc2c(ncn2CC[C@@H]2C[C@H]2C(F)(F)P(=O)([O-])[O-])c(=O)[nH]1,0.0
+Nc1nc2c(CC3CCCCCC3)c[nH]c2c(=O)[nH]1,0.0
+Cc1[nH]c2c(=O)[nH]cnc2c1[C@@H]1N[C@H](CO)[C@H](O)[C@@H]1O,0.0
+Nc1nc2c(Oc3ccccc3)c[nH]c2c(=O)[nH]1,0.0
+Nc1nc2nc(NCc3cccs3)[nH]c2c(=O)[nH]1,0.0
+Nc1nc2c(ncn2CCCCC(F)(F)P(=O)([O-])[O-])c(=O)[nH]1,0.0
+Nc1nc([O-])c2[nH]cc(Cc3ccncc3)c2n1,0.0
+O=c1[nH]cnc2c([C@H]3O[C@H](CI)[C@@H](O)[C@H]3O)c[nH]c12,0.0
+Nc1nc2nc(NCc3ccsc3)[nH]c2c(=O)[nH]1,0.0
+Nc1nc2c(C3CCCCC3)c[nH]c2c(=O)[nH]1,0.0
+CC[C@@H](C(=O)[O-])[C@@H]1CCc2cc(OCCc3nc(-c4ccc5ccccc5c4)oc3C)ccc21,0.0
+Cc1ccc(OC(=O)N(CC(=O)[O-])Cc2cccc(OCc3nc(-c4ccc(-c5ccccc5)cc4)oc3C)c2)cc1,0.0
+Cc1cc(CNC(=O)c2cc(-c3ccc(-c4ccccc4)cc3)n(C)n2)ccc1OC(C)(C)C(=O)[O-],0.0
+Cc1oc(-c2ccc(Cl)cc2)nc1CCOc1cccc(C[C@@H]2C(=O)N(c3ccc(C(C)(C)C)cc3)[C@@H]2C(=O)[O-])c1,0.0
+Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](C(=O)[O-])[NH+]2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1,0.0
+Cc1oc(-c2ccccc2)nc1CCOc1cccc(C2=C(CC(=O)[O-])CCN(C(=O)Oc3ccccc3)C2)c1,0.0
+Cc1oc(-c2ccccc2)nc1CCOc1cccc(C[C@H]2C=[N+](c3nccc(C(F)(F)F)n3)CC[C@@H]2C(=O)[O-])c1,0.0
+Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1ccc([N-]S(=O)(=O)C(F)(F)F)cc1,0.0
+CC(C)O[C@H](Cc1ccc(OCc2noc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1)C(=O)[O-],0.0
+Cc1oc(-c2ccccc2)nc1CCOc1cccc(Cc2cn(-c3ccccc3)nc2C(=O)[O-])c1,0.0
+Cc1oc(-c2ccccc2)nc1CCOc1ccc(Cc2cn(-c3ccccc3)cc2C(=O)[O-])cc1,0.0
+Cc1oc(-c2ccccc2)nc1CCOc1cccc(Cc2cn(-c3ccccc3)cc2C(=O)[O-])c1,0.0
+CC(C)(Oc1ccc(OCc2cc(-c3ccc(C(F)(F)F)cc3)cc(-c3ccc(C(F)(F)F)cc3)c2)cc1)C(=O)[O-],0.0
+Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CCOc1ccc(C[C@H](OCC(F)(F)F)C(=O)[O-])c2ccccc12,0.0
+Cc1oc(-c2ccccc2)nc1CCOc1cccc(Cc2nn(-c3ccccc3)nc2CC(=O)[O-])c1,0.0
+Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCC(=O)[O-])c(CNC(=O)OCc2ccccc2)c1,0.0
+Cc1oc(-c2ccccc2)nc1CCOc1cccc(CC2=CN(C(=O)OCc3ccccc3)CC[C@@H]2C(=O)[O-])c1,0.0
+Cc1oc(-c2ccccc2)nc1CCOc1cccc(-c2nn(-c3ccccc3)nc2CC(=O)[O-])c1,0.0
+CC[C@@H](C(=O)[O-])[C@@H]1CCc2cc(OCCc3nc(-c4ccc5c(c4)OCO5)oc3C)ccc21,0.0
+Cc1ccc(OC(=O)N(CC(=O)[O-])Cc2cccc(OCc3nc(-c4ccc(Cl)cc4)oc3C)c2)cc1,0.0
+Cc1oc(-c2ccccc2)nc1CCOc1ccc(Cc2nn(-c3ccccc3)nc2CC(=O)[O-])cc1,0.0
+CCCc1cc(-c2noc3ccccc23)ccc1OCCCOc1cccc([C@H]2SC(=O)NC2=O)c1,0.0
+Cc1oc(-c2ccccc2)nc1CCOc1ccc(Cc2nn(-c3ccccc3)cc2C(=O)[O-])cc1,0.0
+CC[C@@H](C(=O)[O-])[C@@H]1CCc2cc(OCCc3nc(-c4ccc5c(c4)OCC5)oc3C)ccc21,0.0
+Cc1oc(-c2ccccc2)nc1CCOc1cccc(C[N@@H+](CC(=O)[O-])Cc2ccc3ccccc3c2)c1,0.0
+Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[N@@H+](CC(=O)[O-])Cc2ccc3ccccc3c2)cc1,0.0
+O=C(Cc1ccc(-c2ccc(Cl)cc2)cc1)NCc1ccc([N-]S(=O)(=O)C(F)(F)F)cc1,0.0
+Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CCOc1ccc(OC(C)(C)C(=O)[O-])cc1,0.0
+Cc1ccc(OC(=O)N(CC(=O)[O-])Cc2cccc(OCCc3nc(-c4ccc(Cl)cc4)oc3C)c2)cc1,0.0
+Cc1oc(-c2ccccc2)nc1COc1ccc(CO/N=C(\CCC(=O)[O-])c2ccccc2)cc1,0.0
+Cc1cc(OCc2nc(-c3ccc(-c4ccccc4)cc3)cs2)ccc1OCC(=O)[O-],0.0
+COc1cccc2c1ccn2S(=O)(=O)c1cccc(C(=O)Nc2ccc(Cl)cc2C(=O)[O-])c1,0.0
+Cc1oc(-c2ccccc2)nc1CCOc1cccc(C[N@@H+](CC(=O)[O-])Cc2cccc3ccccc23)c1,0.0
+CCCc1cc(CC2CCCCC2)ccc1OCCCOc1cccc([C@H]2SC(=O)NC2=O)c1,0.0
+Cc1oc(-c2ccccc2)nc1CCOc1cccc(C[N@@H+](CC(=O)[O-])Cc2ccc(OCc3ccccc3)cc2)c1,0.0
+Cc1oc(-c2ccccc2)nc1CCOc1cccc(Cc2nn(-c3ccccc3)cc2C(=O)[O-])c1,0.0
+Cc1cc(CNC(=O)c2cc(-c3ccc(-c4ccoc4)cc3)n(C)n2)ccc1OC(C)(C)C(=O)[O-],0.0
+O=C([O-])Cn1ccc2cc(OCc3cc(-c4ccc(C(F)(F)F)cc4)on3)ccc21,0.0
+Cc1cc(-c2nc(C(F)(F)F)ns2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)[O-],0.0
+O=C([O-])Cc1csc2cc(OCc3ccc(COc4ccc(C(F)(F)F)cc4)cc3)ccc12,0.0
+Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[N@@H+](CC(=O)[O-])Cc2cccc3ccccc23)cc1,0.0
+Cc1cc(OCc2cc(-c3ccc(-c4ccccc4)cc3)cc(-c3ccc(C(F)(F)F)cc3)c2)ccc1OCC(=O)[O-],0.0
+Cc1cc(OCc2nc(-c3ccc(C(F)(F)F)cc3)cc(-c3ccc(C(F)(F)F)cc3)n2)ccc1OCC(=O)[O-],0.0
+Cc1cc(OCc2cc(-c3ccc(C(F)(F)F)cc3)nc(-c3ccc(C(F)(F)F)cc3)n2)ccc1OCC(=O)[O-],0.0
+Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1ccc([N-]S(=O)(=O)C(F)(F)F)cc1,0.0
+O=C([O-])Cc1coc2cc(OCc3ccc(COc4ccc(C(F)(F)F)cc4)cc3)ccc12,0.0
+COc1ccc(-c2nc(COc3ccc(OCC(=O)[O-])c(C)c3)oc2-c2ccc(-c3ccccc3)cc2)cc1,0.0
+CCCc1cc(-c2noc3ccccc23)ccc1OCCCOc1cccc([C@H]2SC(=O)NC2=O)c1,0.0
+Cc1cc(OCc2cc(-c3ccc(C(F)(F)F)cc3)cc(-c3ccc(C(F)(F)F)cc3)c2)ccc1OCC(=O)[O-],0.0
+COc1ccc(-c2nc(COc3ccc4c(CC(=O)[O-])cccc4c3)sc2-c2ccc(C(F)(F)F)cc2)cc1,0.0
+O=C([O-])Cc1coc2cc(OCc3cc(-c4ccc(C(F)(F)F)cc4)on3)ccc12,0.0
+Cc1cc(OCc2nc(-c3ccc(-c4ccccc4)cc3)cs2)ccc1OCC(=O)[O-],0.0
+O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(-c2ccccc2)cc1,0.0
+O=C(Nc1ccc(Cl)cc1C(=O)[O-])c1cccc(S(=O)(=O)N2CCc3c(cccc3C(=O)[O-])C2)c1,0.0
+CCCc1cc(CC2CCCCC2)ccc1OCCCOc1cccc([C@H]2SC(=O)NC2=O)c1,0.0
+Cc1cc(OCc2nc(-c3ccc(-c4ccccc4)cc3)c(-c3ccc(-c4ccccc4)cc3)s2)ccc1OCC(=O)[O-],0.0
+CCc1cc(Oc2cc(F)cc([C@@H](C)NC(=O)c3c(C)c4cc(Cl)ccc4n3C)c2)ccc1CCC(=O)[O-],0.0
+O=C([O-])Cn1ccc2cc(OCc3cc(-c4ccc(C(F)(F)F)cc4)on3)ccc21,0.0
+Cc1cc(-c2nc(C(F)(F)F)ns2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)[O-],0.0
+O=C([O-])Cc1csc2cc(OCc3ccc(COc4ccc(C(F)(F)F)cc4)cc3)ccc12,0.0
+CCCc1cc(C(=O)C2CCCCC2)ccc1OCCCOc1cccc([C@H]2SC(=O)NC2=O)c1,0.0
+Cc1c(OCC(=O)[O-])ccc(Sc2ccc(COc3ccc(C(F)(F)F)cc3)cc2OCc2cccnc2)c1C,0.0
+O=C([O-])Cc1coc2cc(OCc3cccc(COc4ccc(C(F)(F)F)cc4)c3)ccc12,0.0
+Cc1cc(OCc2nc(-c3ccc(-c4ccccc4)cc3)c(-c3ccc(OC(F)(F)F)cc3)s2)ccc1OCC(=O)[O-],0.0
+Cc1cc(OCc2nc(-c3ccc(OC(C)C)cc3)c(-c3ccc(-c4ccccc4)cc3)s2)ccc1OCC(=O)[O-],0.0
+Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc2c(CC(=O)[O-])coc2c1,0.0
+O=C([O-])C[C@@H]1CCc2cc(OCCCOc3ccc(-c4ccc(C(F)(F)F)cn4)cc3)ccc21,0.0
+COc1cc(-c2nc3ccccc3s2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)[O-],0.0
+CCCc1cc(C=C2CCCCC2)ccc1OCCCOc1cccc([C@H]2SC(=O)NC2=O)c1,0.0
+CCCc1cc(Oc2ccccc2)ccc1OCCCOc1cccc([C@H]2SC(=O)NC2=O)c1,0.0
+O=C([O-])C[C@@H]1CCc2cc(OCCCOc3ccc(-c4nc5c(s4)CCCC5)cc3)ccc21,0.0
+COc1ccc(-c2nc(COc3ccc4c(ccn4CC(=O)[O-])c3)sc2-c2ccc(C(F)(F)F)cc2)cc1,0.0
+O=C([O-])Cc1csc2cc(OCc3cccc(COc4ccc(C(F)(F)F)cc4)c3)ccc12,0.0
+O=C([O-])C[C@@H]1CCc2cc(OCCCOc3ccc(-c4nc5c(s4)CCC5)cc3)ccc21,0.0
+CCCc1c(OCCCCOc2cccc(CC(=O)[O-])c2)ccc2c(-c3ccccc3)noc12,0.0
+O=C([O-])Cn1ccc2cc(OCc3cccc(COc4ccc(C(F)(F)F)cc4)c3)ccc21,0.0
+Cc1cc(SCCc2nc(-c3ccc(C(F)(F)F)cc3)ns2)ccc1OC(C)(C)C(=O)[O-],0.0
+Cc1c(OCC(=O)[O-])ccc(Sc2ccc(COc3ccc(C(F)(F)F)cc3)cc2OCCN2CCOCC2)c1C,0.0
+O=C([O-])Cn1ccc2cc(OCc3ccccc3COc3ccc(C(F)(F)F)cc3)ccc21,0.0
+CC[C@@H](C(=O)[O-])[C@@H]1CCc2cc(OCCc3nc(-c4ccc5ccccc5c4)oc3C)ccc21,0.0
+Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CCOc1ccc2c(c1)CC[C@H]2CC(=O)[O-],0.0
+Cc1oc(-c2ccc3ccccc3c2)nc1COc1ccc(CCC[C@H]2OC(=O)NC2=O)cc1,0.0
+Cc1ccc(OC(=O)N(CC(=O)[O-])Cc2cccc(OCc3nc(-c4ccc(-c5ccccc5)cc4)oc3C)c2)cc1,0.0
+Cc1cc(CNC(=O)c2cc(-c3ccc(-c4ccccc4)cc3)n(C)n2)ccc1OC(C)(C)C(=O)[O-],0.0
+Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](C(=O)[O-])[NH+]2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1,0.0
+Cc1sc(-c2ccc(-c3ccccc3)cc2)nc1CCOc1ccc2c(c1)CC[C@H]2CC(=O)[O-],0.0
+Cc1c(CCOc2ccc3c(c2)CC[C@H]3CC(=O)[O-])[nH+]c(-c2ccc(-c3ccccc3)cc2)n1C,0.0
+Cc1oc(-c2ccccc2)nc1CCOc1cccc(C2=C(CC(=O)[O-])CCN(C(=O)Oc3ccccc3)C2)c1,0.0
+Cc1cc(CNC(=O)c2cc(-c3ccc(-c4ccncc4)cc3)n(C)n2)ccc1OC(C)(C)C(=O)[O-],0.0
+Cc1oc(-c2ccccc2)nc1CCOc1cccc(C[C@H]2C=[N+](c3nccc(C(F)(F)F)n3)CC[C@@H]2C(=O)[O-])c1,0.0
+Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1ccc([N-]S(=O)(=O)CC(F)(F)F)cc1,0.0
+CC[C@@H](C(=O)[O-])[C@@H]1CCc2cc(OCCc3nc(-c4cc5ccccc5s4)oc3C)ccc21,0.0
+Cc1oc(-c2ccccc2)nc1CCOc1cccc(CC2=C(C(=O)[O-])CCN(c3nccc(C(F)(F)F)n3)C2)c1,0.0
+Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)[O-])cc2)c2ccc(C(=O)NCCCc3ccccc3)cc12,0.0
+Cc1oc(-c2ccccc2)nc1CCOc1cccc(Cc2cn(-c3ccccc3)nc2C(=O)[O-])c1,0.0
+Cc1oc(-c2ccccc2)nc1CCOc1ccc(Cc2cn(-c3ccccc3)cc2C(=O)[O-])cc1,0.0
+Cc1oc(-c2ccccc2)nc1CCOc1cccc(Cc2cn(-c3ccccc3)cc2C(=O)[O-])c1,0.0
+CC(C)(Oc1ccc(OCc2cc(-c3ccc(C(F)(F)F)cc3)cc(-c3ccc(C(F)(F)F)cc3)c2)cc1)C(=O)[O-],0.0
+Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CCOc1ccc(C[C@H](OCC(F)(F)F)C(=O)[O-])c2ccccc12,0.0
+Cc1oc(-c2ccccc2)nc1CCOc1cccc(Cc2nn(-c3ccccc3)nc2CC(=O)[O-])c1,0.0
+Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCC(=O)[O-])c(CNC(=O)NCc2ccccc2)c1,0.0
+Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCC(=O)[O-])c(CNC(=O)OCc2ccccc2)c1,0.0
+CC(C)(C)c1ccc(-n2c(C(=O)[O-])c(Oc3cccc(-c4cc(C(F)(F)F)c[nH]4)c3)c3ccc(Cl)nc32)cc1,0.0
+Cc1oc(-c2ccccc2)nc1CCOc1cccc(CC2=CN(C(=O)OCc3ccccc3)CC[C@@H]2C(=O)[O-])c1,0.0
+Cc1oc(-c2ccccc2)nc1CCOc1cccc(-c2nn(-c3ccccc3)nc2CC(=O)[O-])c1,0.0
+Cc1oc(-c2ccccc2)nc1CCCc1ccc(C[C@@H](C(=O)[O-])c2ccc(-c3ccccc3)cc2)cc1,0.0
+O=S(=O)(/N=C(\[O-])c1cc2ccccc2n1Cc1cccc(OCc2ccccc2)c1)c1cccc(C(F)(F)F)c1,0.0
+CC[C@@H](C(=O)[O-])[C@@H]1CCc2cc(OCCc3nc(-c4ccc5c(c4)OCO5)oc3C)ccc21,0.0
+O=S(=O)(/N=C(\[O-])c1cc2ccccc2n1Cc1cccc(C(F)(F)F)c1)c1ccc2ccccc2c1,0.0
+CCO[C@@H](Cc1ccc(OCC=C(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)cc1)C(=O)[O-],0.0
+Cc1oc(-c2ccccc2)nc1CCOc1ccc(Cc2nn(-c3ccccc3)nc2CC(=O)[O-])cc1,0.0
+CCCc1cc(-c2noc3ccccc23)ccc1OCCCOc1cccc([C@H]2SC(=O)NC2=O)c1,0.0
+Cc1oc(-c2ccccc2)nc1CCOc1ccc(Cc2nn(-c3ccccc3)cc2C(=O)[O-])cc1,0.0
+CC[C@@H](C(=O)[O-])[C@@H]1CCc2cc(OCCc3nc(-c4ccccc4)oc3-c3ccccc3)ccc21,0.0
+CC[C@@H](C(=O)[O-])[C@@H]1CCc2cc(OCCc3nc(-c4ccc5c(c4)OCC5)oc3C)ccc21,0.0
+Cc1oc(-c2ccccc2)nc1CCOc1ccc(Cc2c(C(=O)[O-])cnn2-c2ccccc2)cc1,0.0
+Cc1oc(-c2ccccc2)nc1CCOc1cccc(C[N@@H+](CC(=O)[O-])Cc2ccc3ccccc3c2)c1,0.0
+Cc1ccc(OC(=O)N(CC(=O)[O-])Cc2cccc(OCCc3nc(-c4ccc(Cl)cc4)oc3C)c2)cc1,0.0
+Cc1oc(-c2ccccc2)nc1CCOc1cccc(C[C@H]2C(=O)N(c3ccc(F)cc3)[C@@H]2C(=O)[O-])c1,0.0
+CC(C)(C[C@](O)(Cc1ccc2ccccc2c1)C(=O)Nc1ccc2c(c1)COC2=O)c1ccccc1,0.0
+CC(C)(C[C@](O)(Cc1ccc(-c2ccccc2)cc1)C(=O)Nc1ccc2c(c1)COC2=O)c1ccccc1,0.0
+COc1c(O)ccc2c1C1=C(/C(=C/c3cccc(C)c3)O2)[C@H]2C(C)=CC(C)(C)N[C@@H]2C=C1,0.0
+CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/C1CCCCC1)Oc1ccc(F)cc1-3,0.0
+O=C(OCc1nn(-c2ccc(F)cc2)c2c1CCC[C@@H]2Cc1cccc2ccccc12)c1ccccc1,0.0
+Cc1noc(=O)c2ccc(NC(=O)[C@](O)(CC(C)(C)c3cccc4c3OCC4)C(F)(F)F)cc12,0.0
+O=C(C[C@@H](Nc1ccc([N+](=O)[O-])cc1)c1cccc(F)c1)c1ccc(-c2ccccc2)cc1,0.0
+C[C@H]1C(=O)C(C)(C)Nc2ccc3c(c21)/C(=C/c1cccc(F)c1)Oc1ccccc1-3,0.0
+C[C@@H]1CC(C)(C)Nc2ccc3c(c21)/C(=C/c1cccc(F)c1)Oc1ccccc1-3,0.0
+C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1ccccc1,0.0
+C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)NC1CCCCC1)C(=O)CO,0.0
+CC(C)(C[C@](O)(Cc1ccccc1)C(=O)Nc1ccc2c(c1)COC2=O)c1ccccc1,0.0
+CC1=CC(C)(C)Nc2ccc3c(c21)C(=C1SCCCS1)Oc1ccc(F)cc1-3,0.0
+C[C@H](NC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C)c1ccccc1,0.0
+CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1C)Oc1ccc(F)cc1-3,0.0
+Cc1noc(=O)c2ccc(NC(=O)[C@](O)(CC3CCCCC3)CC(C)(C)c3cc(F)ccc3O)cc12,0.0
+CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccncc1C)Oc1ccc(F)cc1-3,0.0
+CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccsc1)Oc1ccc(F)cc1-3,0.0
+CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(P(=O)(c4ccccc4)c4ccccc4)cc3)C[C@@]21C,0.0
+CC(C)(C[C@](O)(C(=O)Nc1ccc2c(c1)COC2=O)C(F)(F)F)c1cc(F)ccc1O,0.0
+CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ncccc1C)Oc1ccc(F)cc1-3,0.0
+CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccco1)Oc1ccc(F)cc1-3,0.0
+CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C[C@@H]4C[C@@H](O)CC(=O)O4)cc3)C[C@@]21C,0.0
+Cc1noc(=O)c2ccc(NC(=O)[C@](O)(Cc3ccccc3)CC(C)(C)c3ccccc3)cc12,0.0
+C=C1OC(CC)=N[C@]12CC[C@H]1[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(C(C)=O)cc3)C[C@@]12C,0.0
+CC(C)=C/C=C1\Oc2ccc(F)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3,0.0
+COc1ccc(-c2ccc([C@H]3C[C@@]4(C)[C@@H](CC[C@]45CCCC5=O)[C@@H]4CCC5=CC(=O)CCC5=C43)cc2)cn1,0.0
+Cc1cc(-c2c[nH]c3ccccc23)c(Cl)c2c1NC(C)(C)C[C@@H]2C,0.0
+CN(c1ccccc1)S(=O)(=O)c1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1,0.0
+CC(C)(C[C@](O)(CC1CCCCC1)C(=O)Nc1ccc2c(c1)COC2=O)c1ccccc1,0.0
+C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(-c4ccccn4)cc3)C[C@]2(C)[C@H]1C(=O)C1CC1,0.0
+COc1ccc(F)cc1C(C)(C)C[C@](O)(Cc1ccc(C#N)c2ccccc12)C(F)(F)F,0.0
+COc1ccc(F)cc1C(C)(C)C[C@](O)(CN1CCC(=O)c2ccccc21)C(F)(F)F,0.0
+Cc1ccsc1[C@@](C)(O)[C@H]1CCCC2=Cc3c(-c4ccc(F)cc4)[nH+]cn3C[C@@]21C,0.0
+CC(=O)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C(F)(F)C(F)(F)F)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1,0.0
+CC(C)(C[C@](O)(Cc1ccccn1)C(=O)Nc1ccc2c(c1)COC2=O)c1ccccc1,0.0
+COc1ccc(F)cc1C(C)(C)C[C@@](O)(C(=O)Nc1ccc2c(=O)onc(C)c2c1)C(F)(F)F,0.0
+COc1ccc(-c2ccc([C@H]3C[C@@]4(C)[C@@H](C[C@@H](C)[C@@H]4C(=O)C4CC4)[C@@H]4CCC5=CC(=O)CCC5=C43)cc2)cn1,0.0
+CC1=CC(C)(C)Nc2ccc3c(c21)[C@@H](c1cccc(Cl)c1)Oc1ccc(F)cc1-3,0.0
+C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(-c4cccnn4)cc3)C[C@]2(C)[C@H]1C(=O)C1CC1,0.0
+O=C([O-])c1ccc(S(=O)(=O)Oc2ccc(-c3ccc(-c4coc5ccccc45)cc3)cc2)cc1O,0.0
+O=S(=O)(N[C@@H](Cc1ccc([C@@H]2CC([O-])=NS2(=O)=O)c(F)c1)c1nc2ccccc2[nH]1)c1cccc(F)c1,0.0
+Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1-c1ccc(-c2cc(Br)c(O)c(Br)c2)cc1,0.0
+O=S(=O)(N[C@@H](Cc1ccc([C@@H]2CC([O-])=NS2(=O)=O)cc1)c1ncc(CCCc2ccccc2)[nH]1)c1cccc(F)c1,0.0
+O=C(CC[C@@H]1CSC(c2ccccc2)(c2ccccc2)S1)Nc1ccc2c(c1)C[C@H](C(=O)[O-])OC2,0.0
+O=C(CC[C@@H]1CSC(c2ccccc2)(c2ccccc2)S1)Nc1ccc2c(c1)CO[C@@H](C(=O)[O-])C2,0.0
+O=C([O-])/C=C/C(=O)Nc1cc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)ccc1O,0.0
+O=S(=O)(N[C@@H](Cc1ccc([C@@H]2CC([O-])=NS2(=O)=O)cc1)C1=[NH+]C[C@@H](Cc2ccccc2F)N1)c1cccc(F)c1,0.0
+CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc([C@@H]2CC([O-])=NS2(=O)=O)cc1)c1nc2ccccc2[nH]1,0.0
+O=C([O-])c1ccc(COc2ccc(-c3ccc(-c4c(Cc5ccccc5)oc5ccccc45)cc3)cc2)cc1,0.0
+O=C([O-])c1ccccc1C(=O)Nc1cc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)ccc1O,0.0
+O=C([O-])c1cc(S(=O)(=O)Oc2ccc(-c3ccc(-c4c(Cc5ccccc5)oc5ccccc45)cc3)cc2)ccc1O,0.0
+O=S(=O)(N[C@@H](Cc1ccc([C@@H]2CC([O-])=NS2(=O)=O)cc1)c1ncc(CCc2ccccc2)[nH]1)c1cccc(F)c1,0.0
+CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OCc6ccc(C(=O)[O-])cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,0.0
+O=S(=O)(N[C@H](Cc1ccc([C@@H]2CC([O-])=NS2(=O)=O)cc1)c1nc2ccccc2[nH]1)c1ccc(-c2ccccc2)cc1,0.0
+O=C([O-])COc1c(C(=O)[O-])sc(-c2cccc(NC3CCN(C(=O)NCc4ccccc4)CC3)c2)c1Br,0.0
+O=C([O-])c1ccc(S(=O)(=O)Oc2ccc(-c3ccc(-c4c(Cc5ccccc5)sc5ccccc45)cc3)cc2)cc1O,0.0
+Cc1cc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)cc(C)c1O[C@H](Cc1ccccc1)C(=O)[O-],0.0
+O=C([O-])[C@@H](Cc1ccccc1)Oc1ccc(-c2ccc(-c3oc4ccccc4c3Cc3ccccc3)cc2)cc1,0.0
+O=S(=O)(N[C@H](Cc1ccc([C@@H]2CC([O-])=NS2(=O)=O)cc1)c1ncc[nH]1)c1cccc(C(F)(F)F)c1,0.0
+O=C([O-])[C@@H](Cc1ccccc1)Oc1ccc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)cc1C1CCCC1,0.0
+O=C([O-])[C@@H](Cc1ccccc1)Oc1ccc(-c2ccc(-c3c(Cc4ccccc4)oc4ncccc34)cc2)cc1,0.0
+O=S(=O)(N[C@@H](Cc1ccc([C@@H]2CC([O-])=NS2(=O)=O)cc1)c1ncc(-c2ccccc2)[nH]1)c1cccc(F)c1,0.0
+O=C(OCc1ccccc1)[C@](Cc1ccc(C(F)(F)P(=O)([O-])[O-])cc1)(c1ccccc1)n1nnc2ccccc21,0.0
+O=S(=O)(N[C@@H](Cc1ccc([C@@H]2CC([O-])=NS2(=O)=O)cc1)c1ncc(Cc2ccccc2)[nH]1)c1cccc(F)c1,0.0
+CCOc1ccc(-c2cc(-c3ccc(-c4c(Cc5ccccc5)sc5ccccc45)cc3)ccc2OCC(=O)[O-])cc1,0.0
+O=C([O-])COc1c(C(=O)[O-])sc(-c2cccc(OCC3CCN(C(=O)Nc4ccccc4)CC3)c2)c1Br,0.0
+C[C@](Cc1ccc(C(F)(F)P(=O)([O-])[O-])cc1)(c1ccccc1)n1nnc2ccccc21,0.0
+O=P([O-])([O-])C(F)(F)c1ccc(C[C@@](C/C=C/c2ccccc2)(c2ccccc2)n2nnc3ccccc32)cc1,0.0
+O=C(CCCC[C@@H]1CCSC(c2ccccc2)(c2ccccc2)S1)Nc1ccc2c(c1)CO[C@@H](C(=O)[O-])C2,0.0
+Cc1sc(Cc2ccccc2)c(-c2ccc(-c3ccc(O[C@H](Cc4ccccc4)C(=O)[O-])cc3)cc2)c1C,0.0
+O=P([O-])([O-])C(F)(F)c1ccc(CN(Cc2ccc(-c3csnn3)cc2)S(=O)(=O)c2ccccc2)cc1,0.0
+C[C@@H]1C[NH+]=C([C@H](Cc2ccc([C@@H]3CC([O-])=NS3(=O)=O)cc2)NS(=O)(=O)c2cccc(C(F)(F)F)c2)N1,0.0
+Nc1nc(N)c(CCC[C@@H](C(=O)c2nc3ccccc3o2)c2ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc2)c(=O)[nH]1,0.0
+C[C@H](Cc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)C[C@@H]1CNc2[nH]c(N)nc(=O)c2N1,0.0
+Nc1nc(N)c(CCC[C@H](C(=O)C(F)(F)F)c2ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc2)c(=O)[nH]1,0.0
+C[C@@H]1c2c(nc(N)[nH]c2=O)NC[C@@H]1CCc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1,0.0
+Nc1nc2c(c(=O)[nH]1)C[C@H](CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)CC2,0.0
+Nc1nc2c(c(=O)[nH]1)C[C@@H](Cc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2,0.0
+Nc1nc2c(c(=O)[nH]1)S[C@H](CCc1cccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])c1)CN2,0.0
+Nc1nc2c(c(=O)[nH]1)C[C@@H](CCc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2,0.0
+CC[C@@H]1c2c(nc(N)[nH]c2=O)NC[C@@H]1CCc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1,0.0
+Nc1nc(=O)c2c([nH]1)NC[C@H](CCNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)N2,0.0
+Nc1nc2ncc(CCc3ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc3)cc2c(=O)[nH]1,0.0
+Nc1nc2c(c(=O)[nH]1)C[C@@H](CNc1ccc(C(=O)N[C@H](CC[P@@](=O)([O-])O)C(=O)[O-])cc1)CN2,0.0
+Nc1nc2sc(CCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cc2c(=O)[nH]1,0.0
+Nc1cc2c(c(=O)[nH]1)C[C@H](CCc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)CCN2,0.0
+Cc1cc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])sc1CC[C@@H]1CNc2nc(N)[nH]c(=O)c2S1,0.0
+Nc1ncc2c(n1)NC[C@H](CCc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)C2,0.0
+CO[C@H](CCCc1c(N)nc(N)[nH]c1=O)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,0.0
+Nc1nc2[nH]cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c2c(=O)[nH]1,0.0
+Nc1nc(N)c(SC[C@H]2CCc3cc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])sc3C2)c(=O)[nH]1,0.0
+Nc1nc2c(c(=O)[nH]1)S[C@H](CCc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2,0.0
+Nc1nc(N)c(SCCCc2ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc2)c(=O)[nH]1,0.0
+Nc1nc(=O)c2c([nH]1)NC[C@H](CCc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)C2,0.0
+Nc1nc2c(c(=O)[nH]1)S[C@H](CCc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])s1)CN2,0.0
+Cc1cc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])sc1CC[C@@H]1CNc2nc(N)[nH]c(=O)c2S1,0.0
+Nc1nc2[nH]c(CCCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cc2c(=O)[nH]1,0.0
+Nc1nc(=O)c2c([nH]1)NC[C@@H](CCCc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)N2,0.0
+Nc1nc2sc(CCCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cc2c(=O)[nH]1,0.0
+CCc1cc(CCCSc2c(N)nc(N)[nH]c2=O)sc1C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-],0.0
+Nc1nc2c(c(=O)[nH]1)S[C@H](CCc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])s1)CN2,0.0
+C[C@@H](CC1=Nc2c(nc(N)[nH]c2=O)NC1)Cc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1,0.0
+Cc1cc(CCCSc2c(N)nc(N)[nH]c2=O)sc1C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-],0.0
+Nc1nc2[nH]c(CCCCCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cc2c(=O)[nH]1,0.0
+Nc1nc(N)c(CCCNc2cnc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])s2)c(=O)[nH]1,0.0
+Nc1nc(N)c(CCC[C@H](C=O)c2ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc2)c(=O)[nH]1,0.0
+Nc1nc2c(c(=O)[nH]1)C[C@@H](CCCc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2,0.0
+Nc1nc2[nH]c(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cc2c(=O)[nH]1,0.0
+Nc1nc(N)c(SCCCc2cccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c2)c(=O)[nH]1,0.0
+Nc1nc2sc(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cc2c(=O)[nH]1,0.0
+Nc1nc2sc(CCCCCCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cc2c(=O)[nH]1,0.0
+Nc1nc(N)c(SCCCc2ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])s2)c(=O)[nH]1,0.0
+Nc1nc2sc(CCCCCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cc2c(=O)[nH]1,0.0
+CS[C@@H](CCCc1c(N)nc(N)[nH]c1=O)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,0.0
+CS[C@H](CCCc1c(N)nc(N)[nH]c1=O)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,0.0
+Nc1nc2[nH]c(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])s3)cc2c(=O)[nH]1,0.0
+OC[C@H]1O[C@@]2(CC(c3ccc4ccccc4c3)=NO2)[C@H](O)[C@@H](O)[C@@H]1O,0.0
+O=C(Nc1cc2ccccc2cc1Oc1ccc(C(=O)[O-])c(C(=O)[O-])c1)c1cc(C(F)(F)F)ccn1,0.0
+CN1C(=O)[C@H](NC(=O)c2cc3cc(C(F)(F)F)ccc3[nH]2)Cc2ccccc21,0.0
+O=C(Nc1cc2ccccc2cc1Oc1ccc(C(=O)[O-])c(C(=O)[O-])c1)c1cc([N+](=O)[O-])ccn1,0.0
+O=C(Nc1cc2ccccc2cc1Oc1ccc(C(=O)[O-])c(C(=O)[O-])c1)c1cccc([N+](=O)[O-])c1,0.0
+O=C(N[C@@H]1CCc2ccccc2NC1=O)c1cc2cc(Cl)ccc2[nH]1,0.0
+CCc1ccnc(C(=O)Nc2cc3ccccc3cc2Oc2ccc(C(=O)[O-])c(C(=O)[O-])c2)c1,0.0
+CCc1ccc2[nH]c(C(=O)N[C@@H]3Cc4ccccc4N(C)C3=O)cc2c1,0.0
+Cc1ccnc(C(=O)Nc2cc3ccccc3cc2Oc2ccc(C(=O)[O-])c(C(=O)[O-])c2)c1,0.0
+COc1ccnc(C(=O)Nc2cc3ccccc3cc2Oc2ccc(C(=O)[O-])c(C(=O)[O-])c2)c1,0.0
+O=C(Nc1cc2ccccc2cc1Oc1ccc(C(=O)[O-])c(C(=O)[O-])c1)c1cc(Cl)ccn1,0.0
+CN1C(=O)[C@H](NC(=O)c2cc3cc(Cl)cc(F)c3[nH]2)Cc2ccccc21,0.0
+CN1C(=O)[C@H](NC(=O)c2cc3cc(F)ccc3[nH]2)Cc2ccccc21,0.0
+O=C(Nc1cc2ccccc2cc1Oc1ccc(C(=O)[O-])c(C(=O)[O-])c1)c1ccccn1,0.0
+O=C(NCc1cccs1)c1ccc(Nc2nc3ccccc3n(CC[NH+]3CCCCC3)c2=O)cc1,0.0
+Cc1ccc2[nH]c(C(=O)N[C@@H]3Cc4ccccc4N(C)C3=O)cc2c1,0.0
+CN1C(=O)[C@H](NC(=O)c2cc3ccccc3[nH]2)Cc2ccccc21,0.0
+O=C(NCc1cccs1)c1ccc(Nc2nc3ccccc3[nH]c2=O)cc1,0.0
+Cn1c(=O)c(Nc2ccc(NC(=O)c3ccno3)cc2)nc2ccccc21,0.0
+Cn1c(=O)c(Nc2ccc(C(=O)Nc3cc[nH]n3)cc2)nc2ccccc21,0.0
+CN1C(=O)[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)CCc2ccccc21,0.0
+CN1C(=O)[C@H](NC(=O)c2cc3cc(C#N)ccc3[nH]2)Cc2ccccc21,0.0
+CN1C(=O)[C@H](NC(=O)c2cc3ccc(Cl)cc3[nH]2)Cc2ccccc21,0.0
+Cn1c(=O)c(Nc2ccc(C(=O)Nc3ccon3)cc2)nc2ccccc21,0.0
+CN1C(=O)[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)Cc2ccccc21,0.0
+Cn1c(=O)c(Nc2ccc(NC(=O)c3ccon3)cc2)nc2ccccc21,0.0
+CN1C(=O)[C@H](NC(=O)c2cc3cc(Br)ccc3[nH]2)Cc2ccccc21,0.0
+Cn1c(=O)c(Nc2ccc(C(=O)Nc3nccs3)cc2)nc2ccccc21,0.0
+CN1C(=O)[C@H](NC(=O)c2cc3cccc(Cl)c3[nH]2)Cc2ccccc21,0.0
+Cc1ccc2nc(Nc3ccc(C(=O)NCc4cccs4)cc3)c(=O)n(C)c2c1,0.0
+Cn1c(=O)c(Nc2ccc(C(=O)NCc3cccs3)cc2)nc2cc(F)ccc21,0.0
+O=C(Nc1c(F)cccc1Oc1ccc(C(=O)[O-])c(C(=O)[O-])c1)c1cc([N+](=O)[O-])ccn1,0.0
+Cn1c(=O)c(Nc2ccc(C(=O)NCc3ccco3)cc2)nc2ccccc21,0.0
+CCn1c(=O)c(Nc2ccc(C(=O)NCc3cccs3)cc2)nc2ccccc21,0.0
+O=C(Nc1cc(F)ccc1Oc1ccc(C(=O)[O-])c(C(=O)[O-])c1)c1cc(Cl)ccn1,0.0
+O=C(Nc1ccccc1Oc1ccc(C(=O)[O-])c(C(=O)[O-])c1)c1cc([N+](=O)[O-])ccn1,0.0
+O=C(NCc1cccs1)c1ccc(Nc2nc3ccccc3n(CCN3CCOCC3)c2=O)cc1,0.0
+O=C(Nc1ccccc1Oc1ccc(C(=O)[O-])c(C(=O)[O-])c1)c1cccc([N+](=O)[O-])c1,0.0
+Cn1c(=O)c(Nc2ccc(C(=O)NCc3cccs3)cc2)nc2ccccc21,0.0
+O=C(Nc1c(F)cccc1Oc1ccc(C(=O)[O-])c(C(=O)[O-])c1)c1cc(Cl)ccn1,0.0
+Cn1c(=O)c(Nc2ccc(C(=O)NCc3cccs3)cc2)nc2cccnc21,0.0
+COc1ccnc(C(=O)Nc2ccccc2Oc2ccc(C(=O)[O-])c(C(=O)[O-])c2)c1,0.0
+COc1ccc(-n2nc(C(=O)NCc3ccccc3)cc2C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)cc1,0.0
+Cc1c(-c2cn(C)c3c(-c4cccc(C(F)(F)F)c4)cccc23)nc2ccc(F)cc2c1C(=O)[O-],0.0
+O=C([O-])C1=C(C(=O)Nc2ccc(-c3cccc4ccccc34)cc2C(F)(F)F)CCC1,0.0
+Cc1c(N2CCc3c(-c4ccccc4F)cccc32)nc2ccc(F)cc2c1C(=O)[O-],0.0
+Cc1c(-c2cccc3c(-c4ccccc4)cccc23)nc2ccc(F)cc2c1C(=O)[O-],0.0
+Cc1c(N2CCc3c(-c4ccccc4)cccc32)nc2ccc(F)cc2c1C(=O)[O-],0.0
+COc1ccc(-n2nc(C(=O)NCC(C)C)cc2C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)cc1,0.0
+COc1cc(-c2ccccc2)c2c(c1)N(c1nc3ccc(F)cc3c(C(=O)[O-])c1C)CC2,0.0
+Cc1c(-n2ccc3c(-c4ccccc4)cccc32)nc2ccc(F)cc2c1C(=O)[O-],0.0
+O=C([O-])c1c2c(nc3ccc(F)cc13)-c1ccc(-c3ccccc3)cc1S(=O)(=O)C2,0.0
+Cc1c(-n2cnc3c(-c4ccccc4)cccc32)nc2ccc(F)cc2c1C(=O)[O-],0.0
+O=C([O-])c1c2c(nc3ccc(F)cc13)-c1cccc(Oc3ccccc3)c1CC2,0.0
+Cc1cccc(-c2ccc3c(n2)CCc2c-3nc3ccc(F)cc3c2C(=O)[O-])c1,0.0
+NC(=O)c1ccc(NC(=O)c2cc(C(=O)NCc3ccccc3)nn2-c2ccc(Cl)cc2)cc1,0.0
+Cc1c(N(C)c2cccc(-c3ccccc3)c2)nc2ccc(F)cc2c1C(=O)[O-],0.0
+O=C([O-])c1c2c(nc3ccc(F)cc13)-c1ccc(-c3ccccc3)cc1OC2,0.0
+O=C(NCc1ccccc1)c1cc(C(=O)Nc2ccccc2)n(-c2ccc(Cl)cc2)n1,0.0
+Cc1c(Nc2cccc(-c3ccccc3)c2)nc2ccc(F)cc2c1C(=O)[O-],0.0
+Cc1c(Oc2cccc(-c3ccccc3)c2)nc2ccc(F)cc2c1C(=O)[O-],0.0
+Cc1c(OCc2cccc(-c3ccccc3)c2)nc2ccc(F)cc2c1C(=O)[O-],0.0
+COc1cccc(-c2cccc3c(-c4nc5ccc(F)cc5c(C(=O)[O-])c4C)cn(C)c23)c1,0.0
+O=C([O-])c1c2c(nc3ccc(F)cc13)-c1ccc(-c3ccccc3)cc1[S@](=O)C2,0.0
+Cc1cccc(-c2ccc3c(c2)CSc2c-3nc3ccc(F)cc3c2C(=O)[O-])c1,0.0
+O=C([O-])c1c(O)c(-c2ccc(Oc3ccccc3)cc2)nc2ccc(F)cc12,0.0
+Cc1c(-c2ccc(-c3ccccc3)s2)nc2ccc(F)cc2c1C(=O)[O-],0.0
+O=C([O-])C1=C(C(=O)Nc2c(F)cc(-c3cccc(OC(F)(F)F)c3)cc2F)COC1,0.0
+Cc1c(-c2cccc(Oc3ccccc3)c2)nc2ccc(F)cc2c1C(=O)[O-],0.0
+Cc1c(-c2cn(C)c3c(-c4ccccc4)cccc23)nc2ccc(F)cc2c1C(=O)[O-],0.0
+Cc1ccccc1-c1ccc2c(c1)CCc1c-2nc2ccc(F)cc2c1C(=O)[O-],0.0
+O=C(NCc1cccnc1)c1cc(C(=O)Nc2ccc(N3CCCCC3)cc2)n(-c2ccc(Cl)cc2)n1,0.0
+O=C([O-])c1c2c(nc3ccc(F)cc13)-c1ccc(-c3ccccc3)cc1CC2,0.0
+O=C([O-])c1c2c(nc3ccc(F)cc13)-c1ccc(-c3ccccc3)cc1CS2,0.0
+O=C([O-])C1=C(C(=O)Nc2c(F)c(F)c(-c3cccc(OC(F)(F)F)c3)c(F)c2F)CCC1,0.0
+O=C([O-])c1c2c(nc3ccc(F)cc13)-c1ccc(-c3ccccc3)cc1SC2,0.0
+Cc1c(-c2ccc(Oc3ccccc3)cc2)nc2ccc(F)cc2c1C(=O)[O-],0.0
+Cc1c(-c2ccc3ccccc3c2)nc2ccc(F)cc2c1C(=O)[O-],0.0
+O=C([O-])c1c(O)c(-c2ccc(Sc3ccccc3)cc2)nc2ccc(F)cc12,0.0
+O=C([O-])c1c2c(nc3ccc(F)cc13)-c1ccc(-c3ccccc3)nc1CC2,0.0
+Cc1ccc(-c2ccc3c(c2)SCc2c-3nc3ccc(F)cc3c2C(=O)[O-])cc1,0.0
+Cc1ccccc1-c1ccc2c(c1)CSc1c-2nc2ccc(F)cc2c1C(=O)[O-],0.0
+Cc1c(-c2ccc(C3CCCCC3)cc2)nc2ccc(F)cc2c1C(=O)[O-],0.0
+O=C([O-])c1c(O)c(-c2ccc(-c3ccccc3)cc2)nc2ccc(F)cc12,0.0
+O=C([O-])c1c2c(nc3ccc(F)cc13)-c1cccc(-c3ccccc3)c1CC2,0.0
+O=C([O-])c1c2c(nc3ccc(F)cc13)-c1cnc(-c3ccccc3)nc1CC2,0.0
+Cc1c(-c2ccc(-c3cccnc3)cc2)nc2ccc(F)cc2c1C(=O)[O-],0.0
+c1ccc(-c2noc(COc3ccc([C@H]4CC[NH2+]C[C@@H]4OCc4ccc5ccccc5c4)cc3)n2)cc1,0.0
+O=C(CCCOc1ccc([C@H]2CC[NH2+]C[C@@H]2OCc2ccc3ccccc3c2)cc1)c1ccccc1,0.0
+O=C(OCCOc1ccc([C@H]2CC[NH2+]C[C@@H]2OCc2ccc3ccccc3c2)cc1)c1ccccc1,0.0
+c1ccc(CCOCCOc2ccc([C@H]3CC[NH2+]C[C@@H]3OCc3ccc4ccccc4c3)cc2)cc1,0.0
+c1ccc(COCCOc2ccc([C@H]3CC[NH2+]C[C@@H]3OCc3ccc4ccccc4c3)cc2)cc1,0.0
+COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COc2ccc3ccccc3c2)cc1,0.0
+COc1ccccc1COCCCOc1ccc([C@H]2CC[NH2+]C[C@@H]2OCc2cc(OC)c3ccccc3c2OC)cn1,0.0
+c1ccc(OCCCCOc2ccc([C@H]3CC[NH2+]C[C@@H]3OCc3ccc4ccccc4c3)cc2)cc1,0.0
+COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COc2ccc3cccnc3c2)cc1,0.0
+COc1ccccc1COCCCOc1ncc([C@H]2CC[NH2+]C[C@@H]2OCc2cc(OC)c3ccccc3c2OC)cn1,0.0
+c1ccc(COCCCCOc2ccc([C@H]3CC[NH2+]C[C@@H]3OCc3ccc4ccccc4c3)cc2)cc1,0.0
+CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1cc2ccccc2c(=O)[nH]1,0.0
+CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H]1Cc2ccccc2CN1,0.0
+COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@H]2COc2ccc3c(c2)NCCC3)cc1,0.0
+CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H]1Cc2ccccc2N1,0.0
+CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1cc2ccccc2o1,0.0
+CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1nc2ccccc2[nH]1,0.0
+C=C(Cl)C[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)c1cc2cc(Cl)ccc2[nH]1)C(=O)NC,0.0
+CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1cc2ccccc2[nH]1,0.0
+O=C(OCc1ccc([C@H]2CC[NH2+]C[C@@H]2OCc2ccc3ccccc3c2)cc1)c1ccccc1,0.0
+COc1ccccc1COCCCOc1ccc([C@H]2CC[NH2+]C[C@@H]2OCc2ccc3cccnc3c2)cc1,0.0
+COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COCc2cccnc2)cc1,0.0
+O=C(COc1ccccc1)N[C@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSC1CCCCC1,0.0
+CCCc1nc(-c2cccnc2)cn2c(CC(=O)N[C@@H](CC3CCCCC3)[C@@H](O)C3CCCCC3)nnc12,0.0
+CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)CNC(=O)[C@H](Cc1ccccc1)[N-]S(=O)(=O)N1CCOCC1,0.0
+COc1ccccc1COCCCOc1ccc([C@H]2CC[NH2+]C[C@@H]2OCc2ccc3c(c2)NCCC3)cc1,0.0
+Cc1ccc(NC(=O)Cc2ccccc2)cc1C(=O)N[C@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C,0.0
+O=C(OCCOc1ccc([C@H]2CC[NH2+]C[C@@H]2OCc2ccc3ccccc3c2)cc1)c1cccnc1,0.0
+c1ccc(OCCOCc2ccc([C@H]3CC[NH2+]C[C@@H]3OCc3ccc4ccccc4c3)cc2)cc1,0.0
+COc1ccccc1COCCCOc1ccc(C2=C(C(=O)N(C)Cc3ccccc3Cl)[C@H]3CN(C)C[C@@H](C2)N3)cc1,0.0
+CC(C)C[C@@H](C=O)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1,0.0
+CC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CN=[N+]=[N-],0.0
+COc1ccc(C2=N[C@H](c3ccc(Cl)cc3F)/C(=C(\[O-])Nc3ccc4[nH]ncc4c3)C(C)=N2)cc1,0.0
+c1ccc2c(c1)CC(Nc1nc(Nc3ccncc3)nc(N3CCC[NH2+]CC3)n1)C2,0.0
+CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)[C@@H](c2ccc(C(F)(F)F)cc2)CC(=O)N1,0.0
+CC1=NC(c2ccccn2)=N[C@H](c2ccc(F)cc2)/C1=C(\[O-])Nc1ccc2[nH]ncc2c1,0.0
+c1ccc2c(c1)CC(Nc1nc(Nc3ccncc3)nc(N3CC[NH2+]CC3)n1)C2,0.0
+CCn1cc(-c2ccnc3[nH]ccc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1,0.0
+COc1cc(C2=N[C@H](c3ccc(Cl)cc3F)/C(=C(/[O-])Nc3ccc4[nH]ncc4c3)C(C)=N2)ccn1,0.0
+c1ccc2c(c1)CC(Oc1nc(Nc3ccncc3)nc(N3CC[NH2+]CC3)n1)C2,0.0
+COc1ccc(C2=[NH+][C@H](C)C(C(=O)Nc3ccc4[nH]ncc4c3)=C(C)N2)cc1,0.0
+c1ccc2c(c1)CC(Nc1cc(N3CC[NH2+]CC3)[nH+]c(Nc3ccncc3)n1)C2,0.0
+Nc1ncc2c(n1)c(-c1cc(-c3cc4ccccc4s3)c3[nH]ncc3c1)cn2CC[NH3+],0.0
+c1ccc2c(c1)CC(Nc1cc(Nc3ccncc3)nc(N3CC[NH2+]CC3)n1)C2,0.0
+CC1=NC(c2cnccn2)=N[C@H](c2ccc(F)cc2)/C1=C(\[O-])Nc1ccc2n[nH]cc2c1,0.0
+Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4ccccc4)c3)cc12,0.0
+c1ccc2c(c1)CC[C@@H]2Nc1nc(Nc2ccncc2)nc(N2CC[NH2+]CC2)n1,0.0
+CCn1c(-c2nonc2N)nc2cnc(Oc3cccc(NC(=O)c4ccc(OCCN5CCOCC5)cc4)c3)cc21,0.0
+O=C(N[C@H]1CC[N@H+](Cc2ccccc2)CC1)c1ccc2[nH]ncc2c1,0.0
+Cc1c(-c2ccnc(N)n2)sc2ccc(Nc3cccc(O)c3)cc12,0.0
+Cc1c(-c2ccnc(N)n2)sc2ccc(Oc3cccc(O)c3)cc12,0.0
+c1ccc2c(c1)CC[C@@H](Nc1nc(Nc3ccncc3)nc(N3CC[NH2+]CC3)n1)C2,0.0
+C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4,0.0
+O=C(Nc1ccc2[nH]ncc2c1)[C@H]1CC[N@H+](Cc2ccccc2)CC1,0.0
+c1ccc(C[N@H+]2CC[C@H](Nc3cccc4cnccc34)CC2)cc1,0.0
+O=[N+]([O-])c1cccc(C[N@@H+]2CCC[C@@H](Nc3ccc4[nH]ncc4c3)C2)c1,0.0
+c1ccc(CCNc2nc(Nc3ccncc3)nc(N3CC[NH2+]CC3)n2)cc1,0.0
+Clc1cccc(C[N@@H+]2CC[C@@H](Nc3ccc4[nH]ncc4c3)C2)c1,0.0
+c1ccc(C[N@@H+]2CCC[C@@H](Oc3ccc4[nH]ncc4c3)C2)cc1,0.0
+O=C(CNCc1ccccc1)Nc1cc2cc[nH]c(=O)c2cc1Cl,0.0
+O=C(NCc1c(Cl)cccc1Cl)Nc1ccc2[nH]ncc2c1,0.0
+[NH3+]C1CCN(c2nc(-c3ccnc4[nH]ccc34)cnc2N2CCCC2)CC1,0.0
+c1cc(-c2cnc(N3CCCC3)c(N3CCC[NH2+]CC3)n2)c2cc[nH]c2n1,0.0
+CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC[C@@H]3CCC[NH2+]C3)c21,0.0
+CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)[C@@H](c2ccc(F)cc2)NC(=O)N1,0.0
+c1ccc(C[N@H+]2CC[C@H](Nc3ccc4[nH]ncc4c3)CC2)cc1,0.0
+CCn1c(-c2nonc2N)nc2cnc(Oc3cccc(NC(C)=O)c3)cc21,0.0
+CN1c2ccc(NC(=O)c3ccccc3)cc2N=C(c2ccc(C(=O)[O-])cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C,0.0
+CN1c2ccc(NC(=O)Cc3ccccc3)cc2N=C(c2ccc(C(=O)[O-])cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C,0.0
+CN1c2ccc(NC(=O)Cc3ccc(F)cc3)cc2N=C(c2ccc(C(=O)[O-])cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C,0.0
+CN1c2ccc(NS(=O)(=O)c3ccccc3)cc2N=C(c2ccc(C(=O)[O-])cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C,0.0
+Cc1oc(-c2ccc3ccccc3c2)nc1COc1ccc(CCC[C@H]2OC(=O)NC2=O)cc1,0.0
+Cc1cc2c(cc1C(=C1CC1)c1ccc(C(=O)[O-])cc1)C(C)(C)CCC2(C)C,0.0
+CN1c2ccc(S(=O)(=O)N3CCCC3)cc2N=C(c2ccc(C(=O)[O-])cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C,0.0
+CN1c2ccc(S(=O)(=O)N3CCOCC3)cc2N=C(c2ccc(C(=O)[O-])cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C,0.0
+Cc1oc(-c2ccccc2)nc1COc1ccc(CCC[C@H]2OC(=O)NC2=O)cc1,0.0
+CC1(C)CCC(C)(C)c2cc(C3(c4ccc(C(=O)[O-])cc4)OCCO3)ccc21,0.0
+COc1ccc(Sc2ccc3c(c2)N=C(c2ccc(C(=O)[O-])cc2)c2cc4c(cc2N3C)C(C)(C)CCC4(C)C)cc1,0.0
+CCN1C(=O)C(C)(C)Oc2cc(C)c(-c3cc(/C=C/C(=O)[O-])ccc3OC(F)(F)F)cc21,0.0
+CC1(C)CCC(C)(C)c2cc([C@@H]3CCCc4oc(/C=C/C(=O)[O-])cc43)ccc21,0.0
+CCN1C(=O)CC(C)(C)c2cc(C)c(-c3cc(/C=C/C(=O)[O-])ccc3OC(F)(F)F)cc21,0.0
+CCCCNS(=O)(=O)c1ccc2c(c1)N=C(c1ccc(C(=O)[O-])cc1)c1cc3c(cc1N2C)C(C)(C)CCC3(C)C,0.0
+Cc1cc2c(cc1[C@]1(c3ccc(C(=O)[O-])cc3)CO1)C(C)(C)CCC2(C)C,0.0
+C/C(=C\C(=O)[O-])c1cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3OCC(F)(F)F)cccc2s1,0.0
+Cc1cc2c(cc1Cc1ccc(C(=O)[O-])c(F)c1)C(C)(C)CCC2(C)C,0.0
+Cc1cc2c(cc1C1(c3ccc(C(=O)[O-])cc3)CC1)C(C)(C)CCC2(C)C,0.0
+C/C(=C/C(=O)[O-])c1cc2c(o1)CCC[C@@H]2c1ccc2c(c1)C(C)(C)CCC2(C)C,0.0
+CCOc1c(-c2[nH]nc3ccc(/C(C)=C/C(=O)[O-])cc23)cc(C(C)C)cc1C(C)C,0.0
+CCOc1c(-c2cccc3cc(/C(C)=C/C(=O)[O-])oc23)cc(C(C)(C)C)cc1C(C)(C)C,0.0
+CO/N=C(\c1ccc(C(=O)[O-])cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C,0.0
+C=C(c1ccc(C(=O)[O-])cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C,0.0
+Cc1cc2c(cc1-c1cc([C@@H]3C[C@@H]3C(=O)[O-])ccc1OC(F)(F)F)N(C(C)C)C(=O)CC2(C)C,0.0
+CC(/C=C/C1=C(c2ccc3c(c2)C(C)(C)CCC3(C)C)CCC1)=C\C(=O)[O-],0.0
+CCCCS(=O)(=O)Nc1ccc2c(c1)N=C(c1ccc(C(=O)[O-])cc1)c1cc3c(cc1N2CC)C(C)(C)CCC3(C)C,0.0
+Cc1sc(-c2ccccc2)nc1COc1ccc(CCC[C@H]2OC(=O)NC2=O)cc1,0.0
+C=C(c1ccc(C(=O)[O-])cc1)c1cc2c(cc1Cl)C(C)(C)CCC2(C)C,0.0
+C/C(=C\c1ccc(C(=O)[O-])cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C,0.0
+CC(/C=C/[C@@H]1C[C@@]1(C)c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)[O-],0.0
+CC1(C)CCC(C)(C)c2cc3c(cc21)Sc1ccccc1N=C3c1ccc(C(=O)[O-])cc1,0.0
+C/C(=C\c1ccc(C(=O)[O-])cc1)c1cc2c(cc1Cl)C(C)(C)CCC2(C)C,0.0
+CC1(C)CCC(C)(C)c2cc([C@@H]3CCCc4oc(/C=C/C(=O)[O-])nc43)ccc21,0.0
+CCO/N=C(\c1ccc(C(=O)[O-])cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C,0.0
+Nc1ncnc2c1ncn2[C@H]1O[C@H](C(=O)OCc2ccccc2)[C@@H](O)[C@H]1O,0.0
+Nc1ncnc2c1ncn2[C@@H]1C(F)=C(CO)[C@@H](O)[C@H]1O,0.0
+Nc1ncnc2c1ncn2[C@@H]1C/C(=C/F)[C@@H](O)[C@H]1O,0.0
+CC(C)COC(=O)[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,0.0
+C[C@H]1C[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,0.0
+C=C[C@H]1C[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,0.0
+Nc1ncnc2c1ncn2[C@H]1O[C@@H](/C=N/O)[C@H](O)[C@@H]1O,0.0
+Nc1ncnc2c1ncn2[C@@H]1C/C(=C\F)[C@@H](O)[C@H]1O,0.0
+CC1=C[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,0.0
+CCN(CC)C(=O)[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,0.0
+CC[C@H]1C[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,0.0
+Nc1nccc2c1ncn2[C@@H]1C=C(CO)[C@@H](O)[C@@H]1O,0.0
+CC(C)OC(=O)[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,0.0
+Nc1ncnc2c1ncn2[C@H]1O[C@H](C(=O)OCCCl)[C@@H](O)[C@H]1O,0.0
+Nc1ncnc2c1ncn2[C@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H]1O,0.0
+Nc1nccc2c1ncn2[C@@H]1C[C@@H](CO)[C@@H](O)[C@@H]1O,0.0
+C=C1[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1n1cnc2c(N)ncnc21,0.0
+CO/N=C/[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,0.0
+Nc1ncnc2c1ncn2[C@H]1O[C@H](/C=C/Cl)[C@@H](O)[C@H]1O,0.0
+C#C/C=C/[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,0.0
+CCCCOC(=O)[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,0.0
+Nc1ncnc2c1ncn2[C@@H]1C[C@@H](CO)[C@@H](O)[C@@H]1O,0.0
+Nc1ncnc2c1ncn2[C@H]1O[C@H](C=O)[C@@H](O)[C@H]1O,0.0
+Nc1ncnc2c1ncn2[C@@H]1CC[C@@H](O)[C@H]1O,0.0
+Nc1ncnc2c1ncn2[C@H]1O[C@H](/C=C/Br)[C@@H](O)[C@H]1O,0.0
+Nc1ncnc2c1ncn2[C@@H]1O/C(=C/F)[C@H]([O-])[C@@H]1O,0.0
+Nc1ncnc2c1ncn2[C@@H]1[C@@H](O)[C@H](O)[C@H](CO)[C@@H]1F,0.0
+CCO/N=C/[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,0.0
+Nc1ncnc2c1ncn2[C@H]1O[C@H](/C=N/O)[C@@H](O)[C@H]1O,0.0
+C#C[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,0.0
+Nc1ncnc2c1ncn2[C@@H]1C=C(CO)[C@@H](O)[C@H]1O,0.0
+Nc1ncnc2c1ncn2[C@H]1O[C@H](CF)[C@@H](O)[C@H]1O,0.0
+Nc1ncnc2c1ncn2[C@@H]1O[C@@H](C=O)[C@@H](O)[C@H]1O,0.0
+Nc1ncnc2c1ncn2[C@@H]1C[C@@H](C=O)[C@@H](O)[C@H]1O,0.0
+Nc1ncnc2c1ncn2[C@@H]1O/C(=C/F)[C@@H]([O-])[C@H]1O,0.0
+Nc1ncnc2c1ncn2[C@@H]1O/C(=C\F)[C@H]([O-])[C@@H]1O,0.0
+Nc1ncnc2c1ncn2[C@@H]1C=C[C@@H](O)[C@H]1O,0.0
+Nc1ncnc2c1ncn2[C@@H]1C[C@@H](O)[C@@H](O)[C@@H]1O,0.0
+Nc1ncnc2c1ncn2[C@@H]1O/C(=C\F)[C@@H]([O-])[C@H]1O,0.0
+Nc1ncnc2c1ncn2[C@H]1O[C@H](/C=C/I)[C@@H](O)[C@H]1O,0.0
+Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@H](C=O)[C@@H]1C=O,0.0
+Nc1ncnc2c1ncn2[C@@H]1C=C(CO)C(=O)[C@@H]1O,0.0
+C/C(=C/Cn1cnc2c(N)ncnc21)CO,0.0
+Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1,0.0
+CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc([C@H]4CC[N@H+](CC(=O)[O-])CC4)cc3)ncc2c1=O,0.0
+Cc1ccc(NC(=O)c2ccncc2C(C)(C)C)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1,0.0
+COc1cc(Cc2nn([C@H]3CC[C@H](N4CC[NH+](C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)[C@@H]1C[C@H]1c1ccccc1,0.0
+CC1(C)CC(NC(=O)c2cccc(-c3cc4nccc(Nc5cccc(O)c5)n4n3)c2)CC(C)(C)N1O,0.0
+C[NH+]1CCN([C@H]2CC[C@H](n3nc(-c4ccc(NCc5cc6ccccc6[nH]5)cc4)c4c(N)ncnc43)CC2)CC1,0.0
+Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(C(=O)NN4CC[NH2+]CC4)cc3)nnc2c1,0.0
+Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2ccc(N3CC[NH+](C)CC3)cc2)nc1,0.0
+Cc1cn(-c2cc(NC(=O)c3ccc(C)c(/C=C/n4cnc5cncnc54)c3)cc(C(F)(F)F)c2)cn1,0.0
+C[NH+]1CCN([C@H]2CC[C@H](n3nc(-c4ccc(C(=O)c5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1,0.0
+Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nc5ccccc5n4-c4cc(N)ncn4)c3)cc(C(F)(F)F)c2)cn1,0.0
+Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(Nc3ncnc4ccc([N+](=O)[O-])cc34)c2)c1,0.0
+Cc1ccc(C(=O)Nc2cccc(C(C)C)c2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1,0.0
+Cc1cccc(C)c1/C=C/n1cnc2c(Nc3ccc(P(C)(C)=O)cc3)nc(C3CCCC3)nc21,0.0
+O=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3cccc(N4CCOCC4)c3)n2)c1,0.0
+CCC(=O)Nc1ccc2ncnc(Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4cccc(C)c4)cc3)c2c1,0.0
+O=C(c1ccc(-c2ccccc2)cc1)n1c2cc(O)c(O)cc2c2ccc(O)c(O)c21,0.0
+Cc1cccc(C)c1-n1c(=O)c2cnc(Nc3ccc(OCCC[NH+]4CCCCC4)cc3)nc2n2c3ccccc3nc12,0.0
+Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(N)nc2N(C)C1=O,0.0
+Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(S(=O)(=O)N4CC[NH2+]CC4)cc3)nnc2c1,0.0
+Nc1cc2cc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)ccc2c[nH+]1,0.0
+Cc1cccc(C)c1/C=C/n1cnc2c(Nc3ccc(P(C)(C)=O)cc3)nc(N3CC[NH+](C)CC3)nc21,0.0
+Cc1ccc(NC(=O)c2cc(C(C)(C)C)nn2C)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1,0.0
+Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]4O)cc3)nc21,0.0
+O=C(c1ccc2ccccc2c1)n1c2cc(O)c(O)cc2c2ccc(O)c(O)c21,0.0
+Cc1cccc(C)c1OC(=O)N(c1cccc(-c2ccccc2)c1)c1ccnc(Nc2ccc(N3CC[NH+](C)CC3)cc2)n1,0.0
+Cc1ccc2[nH]ncc2c1/C=C/n1cnc2c(Nc3ccc(P(C)(C)=O)cc3)ncnc21,0.0
+Cc1cccc(C)c1/C=C/n1cnc2c(Nc3ccc(P(C)(C)=O)cc3)nc([C@H]3CC[N@H+](C)CC3)nc21,0.0
+C[NH+]1CCN(c2ccc(Nc3ncc4c(n3)N3CCC(=O)N3C(c3cc(O)ccc3Cl)=C4)cc2)CC1,0.0
+Cc1cccc(C)c1/C=C/n1cnc2c(Nc3ccc(P(C)(C)=O)cc3)nc(N3CCOCC3)nc21,0.0
+C[NH+]1CCN(c2ccc(-c3cnn4c(N)c(-c5ccc(NC(=O)Oc6ccccc6)cc5)cnc34)cc2)CC1,0.0
+Cc1cccc(C)c1OC(=O)N(c1ccc2ccccc2c1)c1ccnc(Nc2ccc(N3CC[NH+](C)CC3)cc2)n1,0.0
+COc1cc(-c2nn([C@H]3CC[C@H](N4CC[NH+](C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2o1,0.0
+COc1cc(-c2nn([C@H]3CC[C@H](N4CC[NH+](C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)CC(C)(C)c1ccccc1,0.0
+Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(N4CC[NH+](C)CC4)cc3)cc21,0.0
+C[NH+]1CCN([C@H]2CC[C@H](n3nc(-c4ccc(Nc5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1,0.0
+Cc1cccc(C)c1OC(=O)N(c1ccc(-c2ccccc2)cc1)c1ccnc(Nc2ccc(N3CC[NH+](C)CC3)cc2)n1,0.0
+COc1cc(-c2nn([C@H]3CC[C@H](N4CC[NH+](C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)OCc1ccccc1,0.0
+COc1cc(-c2nn([C@H]3CC[C@H](N4CC[NH+](C)CC4)CC3)c3ncnc(N)c23)ccc1NS(=O)(=O)Nc1ccccc1,0.0
+C[NH+]1CCN(c2cccc(-c3cnn4c(N)c(-c5ccc(NC(=O)NCC6CCCCC6)cc5)cnc34)c2)CC1,0.0
+Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(N4CC[NH+](C)CC4)cc3)nc21,0.0
+Cc1ccc(NC(=O)c2ccc(C(C)(C)C)s2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1,0.0
+CC[NH+]1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(Nc4nc5ccccc5n4-c4cc(N)ncn4)c3)cc2Cl)CC1,0.0
+Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(OCCN4CC[NH+](C)CC4)cc3)nnc2c1,0.0
+Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(N4CCOCC4)cc3)cc21,0.0
+Cc1cccc(-c2[nH]c(CNc3cccc(C(N)=O)c3)nc2-c2ccc3nccnc3c2)n1,0.0
+Cc1cccc(-c2[nH]c(Cc3cccc(C(N)=O)c3)nc2-c2ccc3ncccc3c2)n1,0.0
+Cc1cccc(-c2[nH]c(CNc3cccc(C(N)=O)c3)nc2-c2ccc3c(c2)OCO3)n1,0.0
+Cc1cccc(-c2nc(CNc3ccc(C(N)=O)cc3)[nH]c2C2=C[C@H]3NCC=N[C@H]3C=C2)n1,0.0
+Cc1cccc(-c2nc(CNc3ccc(C(N)=O)cc3)[nH]c2C2=CC=C3OCO[C@H]3C2)n1,0.0
+O=C([O-])c1ccc(-c2nc(-c3ccc4c(c3)OCO4)c(-c3ccccn3)[nH]2)cc1,0.0
+Cc1cccc(-c2[nH]c(CNc3cccc(C#N)c3)nc2-c2ccc3nccnc3c2)n1,0.0
+NC(=O)c1ccc(-c2nc(-c3ccccn3)c(-c3ccc4c(c3)OCO4)[nH]2)cc1,0.0
+C[NH+]1CCN(CCOc2ccc3c(-c4c(-c5ccccn5)nn5c4CCC5)ccnc3c2)CC1,0.0
+Cc1cccc(-c2nn3c(c2-c2ccc4ncn(CCC[NH+]5CCCCC5)c4c2)CCC3)n1,0.0
+C[NH+](C)Cc1ccc(Oc2ccc3c(-c4c(-c5ccccn5)nn5c4CCC5)ccnc3c2)cc1,0.0
+Cc1cccc(-c2[nH]c(CNc3cccc(C#N)c3)nc2-c2ccc3c(c2)OCO3)n1,0.0
+NC(=O)c1ccc(-c2nc(-c3ccc4c(c3)OCCO4)c(-c3ccccn3)[nH]2)cc1,0.0
+Cc1cccc(-c2[nH]c(NCc3ccc(C#N)cc3)[nH+]c2C2=CC=C3OCO[C@H]3C2)n1,0.0
+Cc1cccc(-c2[nH]c(NCc3cccc(C#N)c3)[nH+]c2-c2ccc3c(c2)OCO3)n1,0.0
+O=C(Nc1ccc(-c2cc(-c3c[nH]nc3-c3ccccn3)ccn2)cc1)C1CCOCC1,0.0
+Cc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)n1,0.0
+C[NH+]1CCN(CCCOc2ccc3c(-c4c(-c5ccccn5)nn5c4CCC5)ccnc3c2)CC1,0.0
+CC(=O)N1CCN(c2nc(-c3ccc(F)c(C)n3)c(-c3ccc4ncnn4c3)[nH]2)CC1,0.0
+Cc1cccc(-c2nn(Cc3cccc(C(N)=O)c3)cc2-c2ccc3ncccc3n2)n1,0.0
+O=C(NCCCN1CCCC1=O)c1cnccc1Nc1nc(-c2cc(Br)ccc2F)nc2nccnc12,0.0
+O=C(NC1CCOCC1)c1ccc(-c2cc(-c3c[nH]nc3-c3ccccn3)ccn2)cc1,0.0
+OCc1ccc(-c2nc(-c3ccc4c(c3)OCO4)c(-c3ccccn3)[nH]2)cc1,0.0
+Cc1cccc(-c2nc(CNc3ccc(C#N)cc3)[nH]c2C2=CC=C3OCO[C@H]3C2)n1,0.0
+Cc1cccc(-c2[nH]c(Cc3cccc(C#N)c3)nc2-c2ccc3ncccc3c2)n1,0.0
+Cc1cc(Oc2ccnc(Nc3cccc(N4CCOCC4)c3)c2)c(-c2ccccn2)nc1C,0.0
+O=C(C[NH+]1CCCC1)Nc1ccc(-c2cc(-c3c[nH]nc3-c3ccccn3)ccn2)cc1,0.0
+C[N@@H+]1CCC[C@@H]1CCCOc1ccc2c(-c3c(-c4ccccn4)nn4c3CCC4)ccnc2c1,0.0
+Cc1cccc(-c2nn(Cc3cccc(C(N)=O)c3)cc2-c2ccc3ncccc3c2)n1,0.0
+Cc1cccc(-c2cn(Cc3cccc(C(N)=O)c3)nc2-c2ccc3ncccc3c2)n1,0.0
+Cc1cccc(-c2nn3c(c2-c2ccc4ncn(CCC[NH+]5CCCC5)c4c2)CCC3)n1,0.0
+Cc1cccc(-c2nc(Nc3ccc4ncsc4c3)c3ccccc3n2)n1,0.0
+CN(C(=O)c1ccc(-c2cc(-c3c[nH]nc3-c3ccccn3)ccn2)cc1)C1CCOCC1,0.0
+c1ccc(-c2nn3c(c2-c2ccc4ncn(CCC[NH+]5CCCC5)c4c2)CCC3)nc1,0.0
+c1ccc(-c2n[nH]cc2-c2ccnc(-c3ccc(C[NH2+]C4CCOCC4)cc3)c2)nc1,0.0
+c1ccc(-c2nn3c(c2-c2ccnc4cc(OCCN5CCOCC5)ccc24)CCC3)nc1,0.0
+O=C([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1,0.0
+O=c1cnn(-c2cc(Cl)c(Oc3ccc(O)c(S(=O)(=O)n4ccc5ccccc54)c3)c(Cl)c2)c(=O)[nH]1,0.0
+Cc1cc(-n2ncc(=O)[nH]c2=O)cc(C)c1Oc1ccc(O)c(Cc2ccc(F)cc2)c1,0.0
+O=c1cnn(-c2cc(Cl)c(Oc3ccc(O)c(Cc4ccc(F)cc4)c3)c(Cl)c2)c(=O)[nH]1,0.0
+CC1(C)[C@@H]2CC[C@@H](NC(=O)c3cc(Oc4c(Cl)cc(-n5ncc(=O)[nH]c5=O)cc4Cl)ccc3O)[C@H]1C2,0.0
+O=c1cnn(-c2cc(Cl)c(Oc3ccc(O)c(S(=O)(=O)N4[C@@H]5CC[C@H]4CC4(C5)OCCO4)c3)c(Cl)c2)c(=O)[nH]1,0.0
+O=C(c1cc(Oc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)ccc1O)N1CCc2ccccc2C1,0.0
+Cc1cc(NC(=O)C(=O)OCc2ccccc2)cc(C)c1Oc1ccc(O)c(C(C)C)c1,0.0
+O=c1cnn(-c2cc(Cl)c(Oc3ccc(O)c(S(=O)(=O)N4[C@@H]5CC[C@H]4C[C@@]4(CCCO4)C5)c3)c(Cl)c2)c(=O)[nH]1,0.0
+O=C(NC1CCCCC1)c1cc(Oc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)ccc1O,0.0
+Cc1cc(NC(=O)C(=O)[O-])cc(C)c1Oc1ccc(O)c(-c2cccc(C(F)(F)F)c2)c1,0.0
+Cc1cc(NC(=O)C(=O)[O-])cc(C)c1S(=O)(=O)c1ccc(O)c(C2CCCCC2)c1,0.0
+Cc1cc(-n2ncc(=O)[nH]c2=O)cc(Cl)c1Oc1ccc(O)c(C(=O)N2CCCCC2)c1,0.0
+O=C(c1cc(Oc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)ccc1O)N1CCCCC1,0.0
+CC(C)c1cc(Oc2c(Br)cc(CC(=O)N[C@H](C(=O)[O-])c3ccccc3)cc2Br)ccc1O,0.0
+O=C(c1cc(Oc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)ccc1O)N1C[C@@H]2CC[C@H]1C2,0.0
+O=C(NC1CCC1)c1cc(Oc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)ccc1O,0.0
+Cc1cc2[nH]c(C(=O)[O-])cc(=O)c2c(C)c1Oc1ccc(O)c(C(C)C)c1,0.0
+Cc1cc(NC(=O)C(=O)[O-])cc(C)c1Oc1ccc(O)c(C(=O)c2ccc(F)cc2)c1,0.0
+CC(C)c1cc(Oc2c(Cl)cc3[nH]c(C(=O)[O-])cc(=O)c3c2Cl)ccc1O,0.0
+O=c1cnn(-c2cc(Cl)c(Oc3ccc(O)c(S(=O)(=O)NC4CCCCC4)c3)c(Cl)c2)c(=O)[nH]1,0.0
+CCOC(=O)C(=O)Nc1cc(C)c(Oc2ccc(O)c([C@@H](O)c3ccc(F)cc3)c2)c(C)c1,0.0
+Cc1cc(NC(=O)C(=O)[O-])cc(C)c1Oc1ccc(O)c(-c2cccc(Cl)c2)c1,0.0
+Cc1cc(NC(=O)C(=O)[O-])cc(C)c1Oc1ccc(O)c(C(=O)c2ccc(Cl)cc2)c1,0.0
+Cc1cc(NC(=O)C(=O)[O-])cc(C)c1Oc1ccc(O)c(Cc2ccc(Cl)cc2)c1,0.0
+Cc1cc(N[C@H](Cc2ccccc2)C(=O)[O-])cc(C)c1Oc1ccc(O)c(C(C)C)c1,0.0
+O=C(c1cc(Oc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)ccc1O)N1CCOCC1,0.0
+O=c1cnn(-c2cc(Cl)c(Oc3ccc(O)c(S(=O)(=O)Nc4ccccc4)c3)c(Cl)c2)c(=O)[nH]1,0.0
+Cc1cc(NC(=O)C(=O)[O-])cc(C)c1Oc1ccc(O)c(-c2ccccc2Cl)c1,0.0
+Cc1cc(-n2ncc(=O)[nH]c2=O)cc(Cl)c1Oc1ccc(O)c(S(=O)(=O)N2CCN(C)CC2)c1,0.0
+CC(C)c1cc(Oc2c(Br)cc(CC(=O)N[C@@H](C(=O)[O-])c3ccccc3)cc2Br)ccc1O,0.0
+CC(C)c1cc(Oc2c(Cl)cc(/[NH+]=c3\c([O-])c(O)c3=O)cc2Cl)ccc1O,0.0
+O=C([O-])C(=O)Nc1cc(Cl)c(Oc2ccc(O)c(Cc3ccc(Cl)cc3)c2)c(Cl)c1,0.0
+Cc1cc(-n2ncc(=O)[nH]c2=O)cc(Cl)c1Oc1ccc(O)c(S(=O)(=O)N2CCOCC2)c1,0.0
+CCOC(=O)C(=O)Nc1cc(C)c(Cc2ccc3[nH]cc(C(C)C)c3c2)c(C)c1,0.0
+CC(C)c1cc(Oc2c(Br)cc3[nH]c(C(=O)[O-])cc(=O)c3c2Br)ccc1O,0.0
+Cc1cc2nc(C(=O)[O-])ccc2c(C)c1Oc1ccc(O)c(C(C)C)c1,0.0
+CC(C)c1cc(Oc2c(Br)cc(C[C@H]3NC(=O)NC3=O)cc2Br)ccc1O,0.0
+CCOC(=O)C(=O)Nc1cc(C(F)(F)F)c(Oc2ccc3[nH]cc(Oc4ccc(F)cc4)c3c2)c(C(F)(F)F)c1,0.0
+O=c1cnn(-c2cc(Cl)c(Oc3ccc(O)c(S(=O)(=O)NC4CCC4)c3)c(Cl)c2)c(=O)[nH]1,0.0
+C[N@@H+]1CCCCCOc2ccc(Cl)cc2CNC(=O)Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)C1,0.0
+CC1CCN(C(=O)[C@H](Cc2cccc(C(N)=[NH2+])c2)NS(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)CC1,0.0
+O=C1Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)C[NH2+]CCCCOc2ccc(Cl)cc2CN1,0.0
+NC(=[NH2+])NCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)CCCCCCCNC(=O)C1=O,0.0
+O=C1Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)C[NH2+]CCCC[NH2+]Cc2ccccc2CN1,0.0
+Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH]ccc2c1,0.0
+O=C1Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)CNC(=O)OC/C=C\COc2ccc(Cl)cc2CN1,0.0
+CC1CCN(C(=O)[C@H](Cc2cccc(C(N)=[NH2+])c2)NS(=O)(=O)c2cccc3ccccc23)CC1,0.0
+O=C1COc2ccc(Cl)cc2CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](C2CCCCC2)NC(=O)CCN1,0.0
+[NH3+][C@H]1CC[C@H](CNC(=O)[C@@H]2CCCN2C(=O)CC2c3ccccc3CCc3ccccc32)CC1,0.0
+O=C1Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)[NH2+]CCCCCCOc2ccc(Cl)cc2CN1,0.0
+[NH3+][C@H]1CC[C@H](CNC(=O)[C@@H]2CCCN2C(=O)C2(O)c3ccccc3-c3ccccc32)CC1,0.0
+C[N@@H+]1CCOc2ccccc2CNC(=O)Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)CNC(=O)C1,0.0
+[NH3+]Cc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@]1(O)c2ccccc2-c2cnccc21,0.0
+Cc1ccnc(CNC(=O)Cn2c(C#N)cnc(NCC(F)(F)c3ccccn3)c2=O)c1F,0.0
+NC(=[NH2+])NCCC[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCCCNC(=O)C1=O,0.0
+O=C1COc2ccc(Cl)cc2CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](C2CCCCC2)NC(=O)CCCN1,0.0
+O=C1Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)CNC(=O)OCCCCOc2ccc(Cl)cc2CN1,0.0
+FC(F)(CNc1cccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12)c1ccccn1,0.0
+O=C1COc2ccc(Cl)cc2CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](C2CCCCC2)NC(=O)CN1,0.0
+C[NH2+][C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cccc(C(N)=[NH2+])c1)C(=O)c1nc2ccccc2s1,0.0
+NC(=[NH2+])c1ccc(C(=O)NC[C@@H]2CCCN2C(=O)[C@H](CO)NS(=O)(=O)c2ccc3ccccc3c2)cc1,0.0
+NC(=[NH2+])N1CCC[C@@H](CNC(=O)C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCCC2)C1,0.0
+Cc1[nH+]c(N)ccc1CNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccc(F)c3ccccc23)c1F,0.0
+NC(=[NH2+])N1CCC[C@@H](CNC(=O)C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCOCC2)C1,0.0
+NNC(=[NH2+])c1ccc(C[C@H](NS(=O)(=O)c2ccc3cc4ccccc4cc3c2)C(=O)N2CCCCCC2)cc1,0.0
+[NH3+][C@H]1CC[C@H](CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)c2ccccc2)CC1,0.0
+NC(=[NH2+])N1CCC[C@H](NC(=O)CN2C(=O)[C@H](NS(=O)(=O)Cc3ccccc3)Cc3ccccc32)[C@H]1O,0.0
+[O-][n+]1ccccc1C(F)(F)CNc1nccc2oc(Cc3ccccc3-n3cnnn3)nc12,0.0
+CN(C(=O)[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)c1ccc(C(=[NH2+])NN)cc1)C1CCCC1,0.0
+CC1CCN(C(=O)N(Cc2cccc(C(N)=[NH2+])c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1,0.0
+Cc1cc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc2c(NCC(F)(F)c2ccccn2)n1,0.0
+NC(=[NH2+])c1ccc(-n2c3ccccc3c3ccc(OCc4ccc5ccc(C(N)=[NH2+])cc5c4)cc32)cc1,0.0
+NC(=[NH2+])c1ccc2cc(C(=O)Nc3ccc4c(c3)C(C3CCCC3)=NCC4)ccc2c1,0.0
+NC(=[NH2+])c1ccc2[nH]cc([C@@H](Cc3ccccc3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3F)c2c1,0.0
+NC(=[NH2+])NCCC[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CCc2ccccc2)NC(=O)CCCCCCCNC(=O)C1=O,0.0
+NC(=[NH2+])c1ccc2[nH]cc([C@@H](Cc3ccccc3)C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)c2c1,0.0
+C[N@@H+]1CCCCCOc2ccc(Cl)cc2CNC(=O)Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)C1,0.0
+NC(=[NH2+])c1cccc(C(=O)N2Cc3ccc(O)cc3C[C@H]2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1,0.0
+[NH3+]CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2ccc(C(=O)NC3Cc4ccccc4C3)cc2)n1,0.0
+CC1CCN(C(=O)[C@H](Cc2cccc(C(N)=[NH2+])c2)NS(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)CC1,0.0
+NC(=[NH2+])c1cccc(C2=NO[C@](Cn3ncnn3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C2)c1,0.0
+NC(=[NH2+])c1cccc(C2=NO[C@](Cn3cncn3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C2)c1,0.0
+CN1CC[NH+]=C1c1cccc(Oc2nc(Oc3cc(C(N)=[NH2+])ccc3O)c(F)c(O[C@H]3CC[N@H+](CC(=O)[O-])CC3)c2F)c1,0.0
+NC(=[NH2+])c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(c3ccccc3)CC2)c1,0.0
+O=C1Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)C[NH2+]CCCCOc2ccc(Cl)cc2CN1,0.0
+NC(=[NH2+])c1cccc(C(=O)N[C@@H](C(=O)N2CCN(C(=O)c3ccccc3)CC2)c2ccccc2)c1,0.0
+NC(=[NH2+])N1CCC(CC(=O)[C@@H]2Cc3cccc4c3N2C(=O)[C@@H](NS(=O)(=O)c2ccc3c(c2)CCO3)CC4)CC1,0.0
+COc1ccc2c(c1)CC[C@H](NS(=O)(=O)c1ccc3ccccc3c1)C(=O)N2CC(=O)N[C@H]1CCCN(C(N)=[NH2+])[C@@H]1O,0.0
+NC(=[NH2+])c1cccc(C2=NO[C@](Cn3cnnn3)(C(=O)Nc3ncc(-c4ccccc4S(N)(=O)=O)cn3)C2)c1,0.0
+NC(=[NH2+])c1cccc(C2=NO[C@@](Cc3ccccc3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C2)c1,0.0
+O=C1Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)CNC(=O)OC/C=C\COc2ccc(Cl)cc2CN1,0.0
+O=C([O-])[C@@H]1[C@@H](CC2CC[NH2+]CC2)C(=O)N1C(=O)N1CCN(C(=O)Cc2ccc(OCc3ccccc3)cc2)CC1,0.0
+CC1CCN(C(=O)[C@H](Cc2cccc(C(N)=[NH2+])c2)NS(=O)(=O)c2cccc3ccccc23)CC1,0.0
+O=C([O-])[C@@H]1[C@@H](CC2CC[NH2+]CC2)C(=O)N1C(=O)N1CCN(C(=O)CCCCCc2cccc3ccccc23)CC1,0.0
+O=C([O-])[C@@H]1[C@@H](CC2CC[NH2+]CC2)C(=O)N1C(=O)N1CCN(C(=O)Cc2ccc(Oc3ccccc3)cc2)CC1,0.0
+NC(=[NH2+])c1ccc2scc(C3(C(=O)Nc4ccc(-n5cnc6ccccc65)cc4)CC3)c2c1,0.0
+O=C1Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)[NH2+]CCCCCCOc2ccc(Cl)cc2CN1,0.0
+[NH3+]CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2ccc(C(=O)NCCc3ccccc3)cc2)n1,0.0
+NC(=[NH2+])c1ccc2cc(C(=O)Nc3ccc4c(c3)[C@@H](C3CCCC3)[NH2+]CC4)ccc2c1,0.0
+O=C([O-])[C@@H]1[C@@H](CC2CC[NH2+]CC2)C(=O)N1C(=O)N1CCN(C(=O)Cc2ccc(-c3ccccc3)cc2)CC1,0.0
+[NH3+][C@H]1CC[C@H](CNC(=O)[C@@H]2CCCN2C(=O)C2(O)c3ccccc3-c3ccccc32)CC1,0.0
+NC(=[NH2+])NCCC[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCCCNC(=O)C1=O,0.0
+NC(=[NH2+])c1cccc(Oc2ccc(NC(=O)c3ccccc3)c(Oc3cccc(C(N)=[NH2+])c3)n2)c1,0.0
+NC(=[NH2+])NCCC[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCCNC(=O)C1=O,0.0
+O=C([O-])[C@@H]1[C@@H](CC2CC[NH2+]CC2)C(=O)N1C(=O)N1CCN(C(=O)CCCc2ccc3ccccc3c2)CC1,0.0
+O=C([O-])[C@@H]1[C@@H](CC2CC[NH2+]CC2)C(=O)N1C(=O)N1CCN(C(=O)CCCCCc2ccc3ccccc3c2)CC1,0.0
+NC(=[NH2+])c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NCCc3ccccc3)c2=O)cc1,0.0
+Cc1nc(-c2cccc(C(N)=[NH2+])c2)c(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)o1,0.0
+O=C([O-])[C@@H]1[C@@H](CC2CC[NH2+]CC2)C(=O)N1C(=O)N1CCN(C(=O)CCCc2nc(-c3ccc(Cl)cc3)no2)CC1,0.0
+O=C([O-])[C@@H]1[C@@H](CC2CC[NH2+]CC2)C(=O)N1C(=O)N1CCN(C(=O)c2ccc(OCc3ccccc3)cc2)CC1,0.0
+NC(=[NH2+])c1ccc2ccc(Cn3c4ccccc4c4ccc(OC5CC[NH2+]CC5)cc43)cc2c1,0.0
+O=C([O-])[C@@H]1[C@@H](CC2CC[NH2+]CC2)C(=O)N1C(=O)N1CCN(C(=O)CCCCCCc2cccc3ccccc23)CC1,0.0
+O=C([O-])[C@@H]1[C@@H](CC2CC[NH2+]CC2)C(=O)N1C(=O)N1CCN(C(=O)c2ccc(CCCc3ccccc3)cc2)CC1,0.0
+NC(=[NH2+])c1ccc2oc(C(=O)N3CCN(C(=O)N4CCN(C(=O)c5cc6cc(C(N)=[NH2+])ccc6o5)CC4)CC3)cc2c1,0.0
+NC(=[NH2+])c1ccc(NC(=O)CC2CCN(C(=O)NCCC(c3ccccc3)c3ccccc3)CC2)cc1,0.0
+NC(=[NH2+])c1ccc(C(=O)NCC2CCN(C(=O)NCCC(c3ccccc3)c3ccccc3)CC2)cc1,0.0
+[NH3+]CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2ccc(C(=O)NC3Cc4ccccc4C3)cc2)n1,0.0
+[NH3+]Cc1ccc(Cl)c(NC(=O)CN2CCCC[C@@H](NC(=O)c3ccc(-c4ccccc4)cc3)C2=O)c1,0.0
+NC(=[NH2+])c1ccc(CNC(=O)N2CCN(C(=O)NCCC(c3ccccc3)c3ccccc3)CC2)cc1,0.0
+O=C([O-])[C@@H]1[C@@H](CC2CC[NH2+]CC2)C(=O)N1C(=O)N1CCN(C(=O)Cc2ccc(OCc3ccccc3)cc2)CC1,0.0
+[NH3+]Cc1cccc(NC(=O)CN2CCCC[C@@H](NC(=O)c3ccc(Cc4ccccc4)cc3)C2=O)c1,0.0
+O=C([O-])[C@@H]1[C@@H](CC2CC[NH2+]CC2)C(=O)N1C(=O)N1CCN(C(=O)CCCCCc2cccc3ccccc23)CC1,0.0
+NC(=[NH2+])c1ccc(C(=O)NCc2ccc(C(=O)NCCC(c3ccccc3)c3ccccc3)cc2)cc1,0.0
+O=C([O-])[C@@H]1[C@@H](CC2CC[NH2+]CC2)C(=O)N1C(=O)N1CCN(C(=O)Cc2ccc(Oc3ccccc3)cc2)CC1,0.0
+[NH3+]CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2ccc(C(=O)NCCc3ccccc3)cc2)n1,0.0
+O=C([O-])[C@@H]1[C@@H](CC2CC[NH2+]CC2)C(=O)N1C(=O)N1CCN(C(=O)Cc2ccc(-c3ccccc3)cc2)CC1,0.0
+O=C([O-])[C@@H]1[C@@H](CC2CC[NH2+]CC2)C(=O)N1C(=O)N1CCN(C(=O)Cc2ccc(CCCc3ccccc3)cc2)CC1,0.0
+O=C(NCc1ccccc1)Nc1ccc(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)cc1,0.0
+[NH3+]Cc1cccc(NC(=O)CN2CCCC[C@@H](NC(=O)c3ccc(C4CCCCC4)cc3)C2=O)c1,0.0
+[NH3+]Cc1cccc(C2CCN(C(=O)c3cn(-c4cccnc4)c4ccccc34)CC2)c1,0.0
+O=C(NCc1ccc(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)cc1)OCc1ccccc1,0.0
+O=C([O-])[C@@H]1[C@@H](CC2CC[NH2+]CC2)C(=O)N1C(=O)N1CCN(C(=O)CCCc2ccc3ccccc3c2)CC1,0.0
+O=C([O-])[C@@H]1[C@@H](CC2CC[NH2+]CC2)C(=O)N1C(=O)N1CCN(C(=O)CCCCCc2ccc3ccccc3c2)CC1,0.0
+[NH3+]Cc1cccc(C2CCN(C(=O)c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)CC2)c1,0.0
+O=C([O-])[C@@H]1[C@@H](CC2CC[NH2+]CC2)C(=O)N1C(=O)N1CCN(C(=O)CCCc2nc(-c3ccc(Cl)cc3)no2)CC1,0.0
+O=C([O-])[C@@H]1[C@@H](CC2CC[NH2+]CC2)C(=O)N1C(=O)N1CCN(C(=O)c2ccc(OCc3ccccc3)cc2)CC1,0.0
+O=C([O-])[C@@H]1[C@@H](CC2CC[NH2+]CC2)C(=O)N1C(=O)N1CCN(C(=O)CCCCCCc2cccc3ccccc23)CC1,0.0
+O=C([O-])[C@@H]1[C@@H](CC2CC[NH2+]CC2)C(=O)N1C(=O)N1CCN(C(=O)c2ccc(CCCc3ccccc3)cc2)CC1,0.0
+O=C(NCc1ccc(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)cc1)Nc1ccccc1,0.0
+O=C([O-])[C@@H]1[C@@H](CC2CC[NH2+]CC2)C(=O)N1C(=O)N1CCN(C(=O)c2cc3ccccc3o2)CC1,0.0
+[NH3+]CCCC[C@H](NC(=O)c1cccc(F)c1)C(=O)c1noc(Cc2ccc(C(=O)NCCc3cccc(Cl)c3)cc2)n1,0.0
+O=C(Nc1ccc(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)cc1)OCc1ccccc1,0.0
+O=C([O-])[C@@H]1[C@@H](CC2CC[NH2+]CC2)C(=O)N1C(=O)N1CCN(C(=O)c2ccccc2CCc2ccccc2)CC1,0.0
+O=C(NCCc1ccccc1)c1ccc(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)cc1,0.0
+Cc1onc(-c2ccccc2)c1C(=O)N1CCN(C(=O)N2C(=O)[C@H](CC3CC[NH2+]CC3)[C@H]2C(=O)[O-])CC1,0.0
+[NH3+]CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(CN2CCN(C(=O)CCCc3ccccc3)CC2)n1,0.0
+[NH3+]CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(CN2CCN(C(=O)CCc3ccccc3)CC2)n1,0.0
+Cc1cccc(CCC(=O)N2CCN(C(=O)N3C(=O)[C@H](CC4CC[NH2+]CC4)[C@H]3C(=O)[O-])CC2)c1,0.0
+O=C([O-])[C@@H]1[C@@H](CC2CC[NH2+]CC2)C(=O)N1C(=O)N1CCN(C(=O)c2ccc(Oc3ccccc3)cc2)CC1,0.0
+[NH3+]CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(CN2CCN(C(=O)OCc3ccccc3)CC2)n1,0.0
+[NH3+]Cc1cccc(C2CCN(C(=O)c3cn(CC4CCCCC4)c4ccccc34)CC2)c1,0.0
+O=C(Cc1ccccc1)NCc1ccc(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)cc1,0.0
+O=C(NCCCC(=O)N1CCN(C(=O)N2C(=O)[C@H](CC3CC[NH2+]CC3)[C@H]2C(=O)[O-])CC1)OCc1ccccc1,0.0
+O=C([O-])[C@@H]1[C@@H](CC2CC[NH2+]CC2)C(=O)N1C(=O)N1CCN(C(=O)Cc2cccc(Oc3ccccc3)c2)CC1,0.0
+CN(Cc1ccc(S(=O)(=O)c2ccccc2)cc1)c1ccc2c3c(cccc13)C(=[NH2+])N2,0.0
+CN(Cc1ccc(S(=O)(=O)c2ccccc2)cc1)c1ccc2c3c(cccc13)C(=O)N2,0.0
+C#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1C)c1ccc(C(=O)N[C@@H](C(=O)[O-])c2cccc([N+](=O)[O-])c2)c(F)c1,0.0
+Cc1nc2ccc3ccc(S(=O)(=O)[N-]c4ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc4)cc3c2c(=O)[nH]1,0.0
+C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)NCc2ccccc2)C(=O)[O-])cc1,0.0
+CC1=C(c2cn([C@@H]3C[C@@H](O)[C@@H](COP(=O)([O-])[O-])O3)c(=O)[nH]c2=O)C(=O)c2ccccc2C1=O,0.0
+COc1ccc(S(=O)(=O)c2ccc(CN3CCCc4cc5[nH]c(N)[nH+]c5cc43)cc2)cc1,0.0
+C#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1C)c1ccc(C(=O)N[C@@H](CC[S@](=O)c2nnn[n-]2)C(=O)[O-])c(F)c1,0.0
+Nc1[nH]c2cc3c(cc2[nH+]1)CCCN3Cc1ccc(S(=O)(=O)c2ccc(O)cc2)cc1,0.0
+C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@H](Cc2cccc([N+](=O)[O-])c2)C(=O)[O-])cc1,0.0
+Nc1nc2c(c(=O)[nH]1)-c1ccc(S(=O)(=O)Nc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cc1CC2,0.0
+C#CCN(Cc1ccc2nc(C[N@@H+]3CC[C@@H](O)C3)[nH]c(=O)c2c1)c1ccc(C(=O)NCc2cccc([N+](=O)[O-])c2)cc1,0.0
+C#CCN(Cc1ccc2nc(CSc3ncccn3)[nH]c(=O)c2c1)c1ccc(C(=O)NCc2cccc([N+](=O)[O-])c2)cc1,0.0
+O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@@H](COP(=O)([O-])[O-])O2)cc1-c1ccc(OCc2ccccc2)cc1,0.0
+CN1CCN(Cc2cn([C@@H]3C[C@@H](O)[C@@H](COP(=O)([O-])[O-])O3)c(=O)[nH]c2=O)c2ccccc21,0.0
+C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc([S@](=O)c2ccccc2)c(Cl)c1,0.0
+C#CCN(Cc1ccc2nc(CN3CC[NH+](C)CC3)[nH]c(=O)c2c1)c1ccc(C(=O)NCc2cccc([N+](=O)[O-])c2)cc1,0.0
+Cc1nc2ccc3ccc(CNc4ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c(F)c4)cc3c2c(=O)[nH]1,0.0
+Nc1[nH]c2cc3c(cc2[nH+]1)CCCN3Cc1ccc(S(=O)(=O)N2CC[NH2+]CC2)cc1,0.0
+C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(S(=O)(=O)c2ccccc2)cc1,0.0
+Nc1nc2c(c(=O)[nH]1)-c1cc(S(=O)(=O)Nc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)ccc1CC2,0.0
+Cc1nc2ccc3ccc(CNc4ccc5c(=O)n([C@@H](CCC(=O)[O-])C(=O)[O-])sc5c4)cc3c2c(=O)[nH]1,0.0
+COC(=O)[C@@H](N[P@@](=O)([O-])OC[C@@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O)[C@@H]1C=Nc2ccccc21,0.0
+C#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1C)c1ccc(C(=O)N[C@@H](CCc2nnn[n-]2)C(=O)[O-])c(F)c1,0.0
+Cc1cc2nc(CN3CC[NH+](C)CC3)[nH]c(=O)c2cc1CN(C)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])c(F)c1,0.0
+C#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1C)c1ccc(C(=O)N[C@H](CCCc2nnn[n-]2)C(=O)[O-])c(F)c1,0.0
+C#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1C)c1ccc(C(=O)N[C@H](C[S@](=O)c2nnn[n-]2)C(=O)[O-])c(F)c1,0.0
+Nc1[nH]c2cc3c(cc2[nH+]1)CCCN3Cc1ccc(S(=O)(=O)N2CCOCC2)cc1,0.0
+C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(S(=O)(=O)n2ccc3ccccc32)cc1,0.0
+O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2c1ccc1ccccc21,0.0
+CN(C[C@@H]1CNc2nc(N)[nH]c(=O)c2N1Cc1c[nH]c(=O)[nH]c1=O)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1,0.0
+CC1=C(C)C(=O)C(c2cn([C@@H]3C[C@@H](O)[C@@H](COP(=O)([O-])[O-])O3)c(=O)[nH]c2=O)=CC1=O,0.0
+CN(Cc1ccc(S(=O)(=O)N2CC[NH2+]CC2)cc1)c1ccc2c3c(cccc13)C(=O)N2,0.0
+C#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1C)c1ccc(C(=O)N[C@H](CSc2nnn[n-]2)C(=O)[O-])c(F)c1,0.0
+C#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1C)c1ccc(C(=O)N[C@H](C[S@](=O)c2cn[n-]n2)C(=O)[O-])c(F)c1,0.0
+CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1nnc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])s1,0.0
+C#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1C)c1ccc(C(=O)N[C@H](CCCCSc2nnn[n-]2)C(=O)[O-])c(F)c1,0.0
+Cc1nc2ccc3ccc(CNc4ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])s4)cc3c2c(=O)[nH]1,0.0
+CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1nnc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])s1,0.0
+NC(=[NH2+])c1ccc2cc(C(=O)Nc3ccc4c(c3)C(C3CCCC3)=NCC4)ccc2c1,0.0
+CCS(=O)(=O)c1cc(-c2cc(C(=O)Nc3cccc(OC4CCCC4)c3)cc3ccc(C(N)=[NH2+])cc23)co1,0.0
+Cc1ccc(C(=O)[O-])c(Oc2nc(Oc3cc(O)cc(-c4cccc(C[NH3+])c4)c3)c(F)cc2F)c1,0.0
+CC(C)C1=NCCc2ccc(NC(=O)c3cc(Nc4ncccn4)c4cc(C(N)=[NH2+])ccc4c3)cc21,0.0
+NC(=[NH2+])c1ccc2cc(C(=O)Nc3ccc4c(c3)[C@@H](C3CCCC3)[NH2+]CC4)ccc2c1,0.0
+C[NH+]1CCN(Cc2ccc(NC(=O)OC[C@@H](Oc3cccc4sc(C(N)=[NH2+])cc34)c3ccccc3)cc2)CC1,0.0
+NC(=[NH2+])c1cc2c(O[C@@H](C(=O)Nc3ccc(C(=O)N4CCCC4)cc3)c3ccccc3)cccc2s1,0.0
+CC(C)[C@H]1[NH2+]CCc2ccc(NC(=O)c3ccc4cc(C(N)=[NH2+])ccc4c3)cc21,0.0
+CC[C@@H](C)NC(=O)c1cc(N)cc(-c2cnc(NC(C)C)c(=O)n2CC(=O)NCc2ccc(C(N)=[NH2+])cc2)c1,0.0
+NC(=[NH2+])c1ccc2cc(C(=O)Nc3cccc(CC4CCCC4)c3)ccc2c1,0.0
+NC(=[NH2+])c1ccc2nc(-c3cc(Cl)cc(-c4cccc(N)c4)c3O)[nH]c2c1,0.0
+CCS(=O)(=O)c1cc(-c2cc(C(=O)Nc3ccccc3)cc3ccc(C(N)=[NH2+])cc23)co1,0.0
+NC(=[NH2+])c1ccc2cc(C#Cc3ccc4c(c3)CCNC4)ccc2c1,0.0
+NC(=[NH2+])c1cc2c(O[C@H](COC(=O)NCc3ccccc3)c3ccccc3)cccc2s1,0.0
+NC(=[NH2+])c1ccc(CNC(=O)[C@H]2CCCN2C(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2)cc1,0.0
+CC(C)Oc1cccc(NC(=O)c2cc([C@@H]3CCOC3)c3cc(C(N)=[NH2+])ccc3c2)c1,0.0
+NC(=[NH2+])c1ccc(NC(=O)c2cc3cc4ccccc4cc3cc2O)cc1,0.0
+NC(=[NH2+])c1ccc2cc(C(=O)Nc3cccc(Oc4ccccc4)c3)ccc2c1,0.0
+CC(C)C1=NCCc2ccc(NC(=O)c3ccc4cc(C(N)=[NH2+])ccc4c3)cc21,0.0
+CC[C@@H]1CNCc2ccc(NC(=O)c3ccc4cc(C(N)=[NH2+])ccc4c3)cc21,0.0
+NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]1CCN2CC[C@@]([NH3+])(Cc3ccccc3)CN12)C(=O)c1nc2ccccc2s1,0.0
+NC(=[NH2+])c1cc2[nH]c(-c3cccc(OC[C@@H]4CCC[NH2+]C4)c3O)nc2cc1F,0.0
+NC(=[NH2+])c1ccc2cc(CCc3ccc4c(c3)CC[NH2+]C4)ccc2c1,0.0
+NC(=[NH2+])c1ccc(CC[C@@H](NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1,0.0
+CN(C)c1ccc(C(=O)[O-])c(Oc2nc(Oc3cccc(-c4cccc(C[NH3+])c4)c3)c(F)c(N3CCOCC3)c2F)c1,0.0
+NC(=[NH2+])c1ccc2nc(-c3cccc(Oc4ccccc4)c3O)[nH]c2c1,0.0
+NC(=[NH2+])c1ccc2[nH]c(-c3cc(-c4nnn[n-]4)cc(Br)c3[O-])c(Cc3ccccc3)c2c1,0.0
+NC(=[NH2+])Nc1ccc(C[C@@H](NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1,0.0
+CC(C)Oc1cc(NC(=O)c2ccc3cc(C(N)=[NH2+])ccc3c2)cc(OC2CCCC2)c1,0.0
+NC(=[NH2+])c1ccc2cc([C@H]3C[C@H]3c3ccc4c(c3)C(c3ccccc3)=[NH+]CC4)ccc2c1,0.0
+NC(=[NH2+])c1cc2c(O[C@@H](c3ccccc3)c3nc(-c4ccccc4)no3)cccc2s1,0.0
+CN(C)c1ccc(C(=O)[O-])c(Oc2nc(Oc3cccc(-c4cccc(C[NH3+])c4)c3)c(F)c(N3CC[NH2+]CC3)c2F)c1,0.0
+NC(=[NH2+])c1ccc2cc(C(=O)Nc3ccc4c(c3)CCCN4)ccc2c1,0.0
+NC(=[NH2+])c1ccc2cc(C(=O)Nc3ccc4c(c3)CCC4)ccc2c1,0.0
+NC(=[NH2+])c1cc2c(O[C@@H](CNC(=O)Nc3ccccc3)c3ccccc3)cccc2s1,0.0
+C[C@H]1CCCC[C@@H]1Oc1cccc(-c2nc3cc(F)c(C(N)=[NH2+])cc3[nH]2)c1O,0.0
+NC(=[NH2+])c1ccc2cc(C(=O)Nc3ccc(C[NH3+])cc3)cc(Nc3ncccn3)c2c1,0.0
+NC(=[NH2+])c1cc2c(O[C@H](C(=O)NCc3ccccc3)c3ccccc3)cccc2s1,0.0
+CC1(C)CC(NC(=O)c2cccc(-c3cc4nccc(Nc5cccc(O)c5)n4n3)c2)CC(C)(C)N1O,0.0
+Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C#Cc1cnc2ccccc2c1,0.0
+c1ccc(COc2ccc3c(-c4nc5cc(N6CCC([NH+]7CCCCC7)CC6)ccc5[nH]4)n[nH]c3c2)cc1,0.0
+Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2ccc(N3CC[NH+](C)CC3)cc2)nc1,0.0
+Cc1cccc(NC(=O)Nc2ccc(-c3cnc4c(-c5ccccc5)cnn4c3N)cc2)c1,0.0
+Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2C)cc1-c1ccc2nc(NC3CC3)ncc2c1,0.0
+CN(Cc1ccc(-c2[nH]nc3c2Cc2cc(CN4CC[NH+](C)CC4)ccc2-3)s1)C(=O)Nc1cc(F)cc(C(F)(F)F)c1,0.0
+Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2C)cc1-c1ccc2nc(Nc3ccccc3)ncc2c1,0.0
+Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nc5ccccc5n4-c4cc(N)ncn4)c3)cc(C(F)(F)F)c2)cn1,0.0
+CC(C)(C)NC(=O)Nc1ccc2[nH]nc(-c3nc4cc(N5CCC([NH+]6CCCCC6)CC5)ccc4[nH]3)c2c1,0.0
+O=C(Nc1ccc(-c2ccccc2)cc1)Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1,0.0
+Fc1ccc2c(-c3nc4cc(N5CCC([NH+]6CCCCC6)CC5)ccc4[nH]3)n[nH]c2c1,0.0
+Nc1ncc(-c2cccc(S(N)(=O)=O)c2)c2occ(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12,0.0
+Cc1cccc(NC(=O)Nc2ccc(-c3cnc4c(-c5ccc6c(c5)OCO6)cnn4c3N)cc2)c1,0.0
+Cc1ccc(C(=O)Nc2cccc(C(C)C)c2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1,0.0
+COC(=O)[C@]1(O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4,0.0
+O=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3cccc(N4CCOCC4)c3)n2)c1,0.0
+C[NH+]1CCN(c2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccccc5)c4)n[nH]c2-3)CC1,0.0
+Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(N)nc2N(C)C1=O,0.0
+Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2ccc(N3CC[NH+](C)CC3)cc2)nc1,0.0
+C[NH+]1CCN(c2ccc3nc(-c4c(N)c5cc(NCc6ccccc6)ccc5[nH]c4=O)[nH]c3c2)CC1,0.0
+O=c1[nH]c2ccccc2cc1-c1cc2cc(OCCC[N@H+]3CC[C@H](C(=O)[O-])CC3)ccc2[nH]1,0.0
+CNc1cc(-c2cccnc2Oc2cc(C(=O)Nc3cccc(C(C)C)c3)ccc2C)ccn1,0.0
+O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4ccccn4)sc23)c(F)c1,0.0
+CN1CCN(S(=O)(=O)c2ccc3[nH]c(-c4cc5ccccc5[nH]c4=O)cc3c2)CC1,0.0
+CNc1ncnc(-c2cccnc2Oc2cc(C(=O)Nc3cccc(C(C)C)c3)ccc2C)n1,0.0
+CC(C)n1cnc(-c2cc3nccc(Oc4ccc(NC(=O)[C@@H]5CCN(c6ccccc6)C5=O)cc4F)c3s2)c1,0.0
+Cc1cccc(NC(=O)Nc2ccc(-c3cnc4c(C5CC5)cnn4c3N)cc2)c1,0.0
+C[NH+]1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccccc5)c4)n[nH]c2-3)CC1,0.0
+C[N@@H+]1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccccc5)c4)n[nH]c2-3)C(=O)C1,0.0
+Cc1ccc(C2=Nc3c(N)ncnc3NCC2)cc1NC(=O)Nc1cccc(C(F)(F)F)c1,0.0
+O=C(Nc1cccc(-c2cncc3ccccc23)c1)c1ccccc1NCc1ccncc1,0.0
+Cc1cccc(NC(=O)N(Cc2ccc(-c3n[nH]c4c3Cc3cc(CN5CC[NH+](C)CC5)ccc3-4)s2)C2CC2)c1,0.0
+C[NH+]1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCNc5ccccc5)c4)n[nH]c2-3)CC1,0.0
+C[N@H+]1CC[C@H](Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccccc5)c4)n[nH]c2-3)CC1,0.0
+C[NH+](C)[C@H]1CCN(C(=O)c2cc3nccc(Oc4ccc(NC(=O)N5CCN(c6ccccc6)C5=O)cc4F)c3s2)C1,0.0
+C[NH+]1CCN(C(=O)c2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccccc5)c4)n[nH]c2-3)CC1,0.0
+C(#Cc1cc(-c2n[nH]c3c2Cc2cc(Cn4cncn4)ccc2-3)cs1)COc1ccccc1,0.0
+CC1(C)O[C@@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)CNC4=O)C[C@@]1(O)CO,0.0
+O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCc1nnn[n-]1,0.0
+Cn1c2cc(S(=O)(=O)NCC[NH+]3CCCC3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O,0.0
+Cn1c2cc(C(=O)NCCn3cccc3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O,0.0
+Cn1c2cc(C(=O)NCC[NH+]3CCCC3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O,0.0
+Cn1c2cc(S(=O)(=O)NCCn3cccc3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O,0.0
+O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCS(=O)(=O)n1ccnn1,0.0
+O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCCc1nnn[n-]1,0.0
+O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CC/C([O-])=N/S(=O)(=O)c1ccccc1,0.0
+Cn1c2cc(S(=O)(=O)CCC[NH+]3CCCC3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O,0.0
+O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCCC(=O)N1CCOCC1,0.0
+O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCC(=O)n1ccnc1,0.0
+O=C1NC(=O)c2c1c(-c1c(Cl)cccc1Cl)cc1c2c2cc(O)ccc2n1CCC(=O)N1CCOCC1,0.0
+Cn1c2cc(S(=O)(=O)CCCn3cccc3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O,0.0
+O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCCC(=O)n1ccnc1,0.0
+O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCC(=O)N1CCOCC1,0.0
+Cn1c2cc(CCCC[NH+]3CCCC3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O,0.0
+O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)c(CCCC[NH+]3CCCC3)cc2n1CCO,0.0
+O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CC[S@](=O)c1nc[nH]n1,0.0
+Cn1c2cc([S@](=O)CCC[NH+]3CCCC3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O,0.0
+O=C1NC(=O)c2c1c(-c1ccccc1-c1ccccc1)cc1[nH]c3ccc(O)cc3c21,0.0
+Cn1c2cc([S@](=O)CCCn3cccc3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O,0.0
+Cn1c2cc(CCCCN3CCOCC3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O,0.0
+Cn1c2cc(OCCC[NH+]3CCCC3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O,0.0
+Cn1c2cc(CCCCn3cccc3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O,0.0
+O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1[nH]c3cc(OCCC[NH+]4CCCC4)c(O)cc3c21,0.0
+O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CC[S@](=O)n1ccnn1,0.0
+O=C1NC(=O)c2c1c(-c1c(Cl)cccc1Cl)cc1c2c2cc(O)ccc2n1CCC(=O)n1ccnc1,0.0
+O=C1NC(=O)c2c1c(-c1c(Cl)cccc1Cl)cc1c2c2cc(O)ccc2n1CCCC(=O)N1CCOCC1,0.0
+O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1[nH]c3cc(OCCCn4cccc4)c(O)cc3c21,0.0
+O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1[nH]c3cc(OCCCN4CCOCC4)c(O)cc3c21,0.0
+Cn1c2cc(OCCCn3cccc3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O,0.0
+O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)c(OCCCn3cccc3)cc2n1CCO,0.0
+O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCSc1ncn[nH]1,0.0
+O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCSn1ccnn1,0.0
+O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)c(CCCCn3cccc3)cc2n1CCO,0.0
+Cn1c2cc(OCCCN3CCOCC3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O,0.0
+O=C1NC(=O)c2c1c(-c1c(Cl)cccc1Cl)cc1c2c2cc(O)ccc2n1CCCC(=O)n1ccnc1,0.0
+Cn1c2cc(SCCC[NH+]3CCCC3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O,0.0
+NC(=O)CCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O,0.0
+C[NH+]1CCN(CCCn2c3ccc(O)cc3c3c4c(c(-c5ccccc5Cl)cc32)C(=O)NC4=O)CC1,0.0
+O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)c(OCCCN3CCOCC3)cc2n1CCO,0.0
+O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCN1CCOCC1,0.0
+Cn1c2cc(SCCCn3cccc3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O,0.0
+O=C1NC(=O)c2c1c(-c1ccccc1)cc1c2c2cc(O)ccc2n1CCN1CCOCC1,0.0
+O=C1NC(=O)c2c1ccc1c2c2cc(O)ccc2n1CCCNc1ccccc1,0.0
+O=C1NC(=O)c2c1ccc1c2c2cc(O)ccc2n1CCCC(=O)n1ccnc1,0.0
+CC[C@H]([NH3+])C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)c1ccccc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1,0.0
+C[NH2+][C@@H](C)C(=O)N[C@H]1CCCC[C@H]2[C@@H](Cc3ccccc3)C[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O,0.0
+C[NH2+][C@@H](C)C(=O)N[C@H]1Cc2ccccc2[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O,0.0
+C[NH2+][C@@H](C)C(=O)N[C@H]1Cc2ccccc2[C@H]2CCC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O,0.0
+C[NH2+][C@@H](C)C(=O)N[C@H]1C/C=C\C[C@H]2[C@@H](Cc3ccccc3)C[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O,0.0
+CC(C)[C@H](NC(=O)[C@H](C)[NH3+])C(=O)N1CC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],0.0
+CC[C@H]([NH3+])C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@H](c3ccccc3)c3ccc4ccccc4c3)N2C1=O,0.0
+CC[C@H]([NH3+])C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3ccc4ccccc4c3)N2C1=O,0.0
+CC[C@H]([NH3+])C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1COC(C)=O)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1,0.0
+C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC1c2ccccc2-c2ccccc21)C(C)(C)C,0.0
+C[NH2+][C@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C1CCCCC1,0.0
+C[NH2+][C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@H]3CCCc4ccccc43)N2C1=O,0.0
+CC(C)[C@H](NC(=O)[C@H](C)[NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],0.0
+CC(C)[C@H](NC(=O)[C@H](C)[NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-])c1ccccc1,0.0
+C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3ccc(C)c4ccccc34)[C@H]21)C(C)(C)C,0.0
+CC[C@H]([NH3+])C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNS(C)(=O)=O)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1,0.0
+O=C1C=C([O-])C(=O)C(CCc2cccc(CCc3ccccc3)c2)=C1O,0.0
+CC(C)[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],0.0
+CC[C@H]([NH3+])C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1C[N@H+](C)Cc1ccccc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1,0.0
+C[C@H]([NH3+])C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O,0.0
+C[NH2+][C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O,0.0
+CC[C@H]([NH3+])C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CC[NH2+]Cc1ccccc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1,0.0
+C[C@H]([NH3+])C(=O)N[C@H]1CCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O,0.0
+CC[NH2+]CC[C@H]1CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C(=O)[C@H]1NC(=O)[C@@H]([NH3+])CC,0.0
+CC[C@H]([NH3+])C(=O)N[C@@H]1CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O,0.0
+CC[C@H]([NH3+])C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O,0.0
+C[NH2+][C@@H](C)C(=O)N[C@H]1Cc2ccccc2[C@H]2CC[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O,0.0
+CC(C)[C@@H](NC(=O)[C@H](C)[NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],0.0
+CC[C@H]([NH2+]C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O,0.0
+CC[C@H]([NH3+])C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1)C(C)C,0.0
+CC[C@H]([NH3+])C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1C[NH2+]Cc1ccccc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1,0.0
+C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3ccc(F)c4ccccc34)[C@H]21)C(C)(C)C,0.0
+CC[C@H]([NH3+])C(=O)N[C@H]1CCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O,0.0
+CCNC(=O)NC[C@H]1CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C(=O)[C@H]1NC(=O)[C@@H]([NH3+])CC,0.0
+C[NH2+][C@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C,0.0
+C[NH2+][C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-])C(C)C,0.0
+CC(C)[C@H](NC(=O)[C@H](C)[NH3+])C(=O)N(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],0.0
+C[NH2+][C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O,0.0
+C[C@H]([NH3+])C(=O)N[C@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],0.0
+C[NH2+][C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H]3CCc4ccccc43)N2C1=O,0.0
+CC(C)[C@H](NC(=O)[C@H](C)[NH3+])C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1,0.0
+C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3cccc4ccccc34)[C@H]21)C(C)(C)C,0.0
+CC[C@@H](C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O)[NH+]1CCCC1,0.0
+C[C@H]([NH3+])C(=O)N[C@H]1CCC[C@H]2CC[C@@H](C(=O)NCc3ccccc3)N2C1=O,0.0
+c1sc2[n+](c1CS/C(NC1CCCCCC1)=[NH+]\C1CCCCC1)CCN2,1.0
+c1ccc(NCc2ccc(CNc3cccc[nH+]3)cc2)nc1,1.0
+Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O,1.0
+c1cc(C[N@@H+]2CCCNCC[NH2+]CCCNCC2)ccc1CN1CCC[NH2+]CCNCCCNCC1,1.0
+CC(C)[N@@H+]1CCC[C@H](Cn2c(CN(C)[C@H]3CCCc4cccnc43)nc3ccccc32)C1,1.0
+C[NH+](C)CC(=O)NCc1c(C[N@H+](C)[C@H]2CCCc3cccnc32)ncc2ccccc12,1.0
+Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1,1.0
+c1ccc(C[NH2+]Cc2ccc(CN(Cc3nc4ccccc4[nH]3)[C@@H]3CCCc4cccnc43)cc2)nc1,1.0
+c1cc2nc(c1)CCNCC[NH+](Cc1ccc(C[NH+]3CCNCCc4cccc(n4)CCNCC3)cc1)CCNCC2,1.0
+CN(Cc1[nH+]cc2ccccc2c1CCC[NH+](C)C)[C@H]1CCCc2cccnc21,1.0
+CCNC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCCCNC(=O)c1ncc[nH]1)c1ccccc1,0.0
+O=C1C=C(S(=O)(=O)[O-])[C@H]2C=CC=C[C@H]2C1=O,0.0
+O[C@H]1[C@H](O)[C@@H](O)C[N@H+]2CC[C@@H](O)[C@@H]12,0.0
+NC(=[NH2+])c1ccc2cc(/C=C/c3ccc4c(c3)CC[NH2+]C4)ccc2c1,0.0
+C/C=C\[C@@H]1C[C@H](C(=O)[O-])[NH2+][C@H]1[C@@H](NC(C)=O)[C@@H]1CC=CCO1,0.0
+N#Cc1ccc2cc1Oc1ccc(CCC3CCCCC3)c(c1)CN1CCN(CC1=O)Cc1cncn1C2,0.0
+COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1sccc1/C(C)=N/O)O2)C(C)=CC(C)(C)N3,0.0
+CC(C)C[NH2+][C@H](P(=O)([O-])[O-])[P@@](=O)([O-])O,0.0
+O=C([O-])c1sc2c([N+](=O)[O-])c([O-])c(O)cc2c1Cl,0.0
+Nc1nc(N)c2nc(CSc3cccc4ccccc34)ccc2[nH+]1,0.0
+C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]1CC[C@H]2[C@H](C)/C=C/[C@@H](C)C(C)C,0.0
+C[NH+]1CCN(c2ccc(Nc3cc[nH+]c4ccc(-c5ccc(Br)cc5)cc34)cc2)CC1,0.0
+Cc1cn([C@@H]2C[C@H](n3c(=O)c(C)cn([C@H]4C[C@@H](N=[N+]=[N-])[C@H](CO)O4)c3=O)[C@H](CO)O2)c(=O)[nH]c1=O,0.0
+[NH3+][C@H](CNc1nnc(-c2ccc3cnccc3c2)s1)Cc1ccc(C(F)(F)F)cc1,0.0
+C[C@@H](O)C1=C[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,0.0
+CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(S[C@@H]2CCOC2=O)O1,0.0
+Cn1[nH+]c(S([NH-])(=O)=O)s/c1=N/S(=O)(=O)c1ccc([N-]S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1,0.0
+O=C1N=C([CH-]c2ccccc2)N=C2N=C([C-]3C=CNC(/C=C/c4ccccc4)=C3)C=C12,0.0
+O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)NC1(CCCCC1)CC3,0.0
+Oc1ccc2c(c1)O[C@@H](c1ccc(OCC[NH+]3CCCCCC3)cc1)C1=C2CCOc2cc(O)ccc21,0.0
+CCCCCCCCCC[NH2+][C@@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O,0.0
+[NH3+]CCCC[C@@H]1NC(=O)[C@@H](CN(O)C=O)CCCCCCCCCCCCCCNC1=O,0.0
+CCc1cccc(-c2nc(CNc3ccc(C#N)cc3)[nH]c2C2=C[C@H]3NCC=N[C@H]3C=C2)n1,0.0
+CC1(C)CC(c2cc(C(C)(C)C)c3c(c2)C(C)(C)CO3)=NO1,0.0
+CC(C)=CCc1c(O)cc2oc3cc(O)c(O)c(CC=C(C)C)c3c(=O)c2c1O,0.0
+CC(C)[C@H](C)C(=O)NC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](Oc1ccc(C2=CC=[S+]C2)cc1)C(=O)NC(=O)[C@@H](C)C(C)C,0.0
+O=C(Cc1ccsc1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12,0.0
+CNC(=O)c1nn(C)c2c1CCc1cnc(NC3CCN(C(=O)C4CCN(S(C)(=O)=O)CC4)CC3)nc1-2,0.0
+O[C@@H]1[C@@H](O)[C@@H]2N/C(=N\c3ccccc3)O[C@@H]2[C@@H]1O,0.0
+Clc1ccc(-c2noc([C@]34CC[C@](c5nnc6n5CCCCCC6)(CC3)CC4)n2)cc1,0.0
+Cn1c(C2CC2)nc2ccc(N3CC[C@H](c4cc(F)c(F)cc4F)[C@@H]([NH3+])C3)nc21,0.0
+CO[C@H]1/C=C\C=C(/C)C(=O)/N=C2/CC(=O)C(NCCF)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O,0.0
+CCc1c(C)[nH]n(-c2nnn[n-]2)c1=O,0.0
+[NH3+][C@@H](Cn1ccc(=O)n(Cc2ccccc2C(=O)[O-])c1=O)C(=O)[O-],0.0
+Cc1cccc(C)c1/C=C/n1cnc2c(Nc3ccc(P(C)(C)=O)cc3)nc(-n3ccnc3)nc21,0.0
+CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2C[N@@H+]1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@H]1O,0.0
+[H]/N=C(\C)c1cccc(C[NH2+]Cc2ccc(NC(C)=[NH2+])cc2)c1,0.0
+O=C1Cc2ccc3c(c2O1)CCc1ccccc1C3=O,0.0
+O=c1nc[nH]c2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12,0.0
+O=C1N=CC=C2N=C(c3ccc(C[N@H+]4CC[C@H](c5n[nH]c(-c6ccccn6)n5)CC4)cc3)C(c3ccccc3)=C[C@@H]12,0.0
+Cc1cc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])sc1CCCSc1c(N)nc(N)[nH]c1=O,0.0
+CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)CCCCc1c(F)c(F)c(C(F)(F)F)c(F)c1F,0.0
+Fc1ccc(-c2[nH]c(-c3ccc(F)cc3)c3c2[C@@H]2C=C[C@H]3C2)cc1,0.0
+C/[NH+]=C1\Nc2ccc(N(C)Cc3ccc(S(=O)(=O)N4CCOCC4)cc3)c3c(C)ccc1c23,0.0
+COc1ccc2c([O-])c([C@H](c3cccc([N-]S(=O)(=O)c4cccc5cccnc45)c3)C3CC3)c(=O)oc2c1,0.0
+NS(=O)(=O)c1ccc(CNS(=O)(=O)[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1,0.0
+Cc1ccncc1-c1ccc2c(ccc3sc4c(c32)NC[C@H](C)NC4=O)n1,0.0
+N/C(=[NH+]\CCN1CCNC(=O)C1)c1c(Nc2ccc(Oc3cc(Cl)ccc3Cl)cc2)s[nH]c1=O,0.0
+CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,0.0
+C#CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2Cl)nc2c(N)nc(F)nc21,0.0
+[O-][n+]1ccc2c(c1)ncn2CCOc1ccc(Cc2ccccc2)cc1,0.0
+O=C([O-])[C@@H]1CCCC[C@@H]1c1[nH]nc([S-])[nH+]1,0.0
+CC[C@H](C)CN1CCc2c([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c3c2C1,0.0
+CC(/C=C/C1=C(c2cc3c(cc2C)C(C)(C)CCC3(C)C)CCC1)=C\C(=O)[O-],0.0
+Cc1cc(N)[nH+]c(C[C@@H]2C[NH2+]C[C@@H]2OCc2ccc(-c3ccc(F)c(C)c3)cc2)c1,0.0
+O=C(CN1Cc2c(Cl)cccc2N(CC2CC2)S1(=O)=O)NO,0.0
+N#C/N=C(\[N-]c1ccc(F)cc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1,0.0
+CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C(=S)Nc4ccc(Cl)cc4)cc3)C[C@@]21C,0.0
+C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4,0.0
+Nc1n[nH]c2nnc(-c3c(-c4ccccc4)nn4ccccc34)cc12,0.0
+Cc1cc(-n2ncc(=O)[nH]c2=O)cc(C)c1Oc1ccc(O)c(C(C)C)c1,0.0
+N#C/C(=C(/N)Sc1ccccc1N)c1cccc([C@@H](O)c2ccc3c(c2)OCCO3)c1,0.0
+C=C1C(c2ccccc2)=C(c2ccc(S(C)(=O)=O)cc2)C1(C)C,0.0
+O=C([O-])C1=C(C(=O)Nc2c(F)c(F)c(-c3cccc(OC(F)(F)F)c3)c(F)c2F)CSC1,0.0
+Nc1nc([O-])c2nnn(COCCCC[P@@](=O)([O-])O)c2n1,0.0
+Cc1ccc2c(-c3nnc(SCCC[N@@H+]4CCc5ccc(-c6cc(C)nn6C)cc5CC4)n3C)cccc2n1,0.0
+N#Cc1cc(C(=O)N[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)cc(O)c1O,0.0
+Fc1cccc2c1nc(OCCNC(=S)Nc1ccc(Br)c[nH+]1)c1cccn12,0.0
+COc1ccc2cc3[n+](cc2c1OCC[n+]1cccc(C)c1)CCc1cc2c(cc1-3)OCO2,0.0
+O=C(/C=C/c1ccc(C[N@@H+](CCOC(=O)NCc2ccoc2)CCc2c[nH]c3ccccc23)cc1)NO,0.0
+[NH2+]=C1Nc2ccccc2[C@H]2CCC[C@@]12F,0.0
+O=C1C(=O)N(Cc2cn(CCF)nn2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccc(F)cc3F)cc21,0.0
+CCOC(=O)c1cc(CCn2cnc3c2NC=[NH+]C[C@@H]3O)c2c(c1Br)CCCC2,0.0
+CN(c1cc[nH+]cc1)c1ccc(-c2ccc3c(C(N)=O)nn(-c4ccc5onc(N)c5c4)c3c2F)c(F)c1,0.0
+O=C1Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)C[NH2+]CCC[NH2+]CCc2ccccc2CN1,0.0
+O=S(=O)([N-][N@H+]1C=Cc2ccccc2C1)c1ccc(/N=C/c2c([O-])[nH]c3ccc4ncsc4c23)cc1,0.0
+Oc1ccc(C2=Nc3ccccc3-c3ncnc4[nH]cc2c34)c(Cl)c1,0.0
+Cc1ccc(C2=CN=C(CCC(=O)N3CCN(C(=O)N4C(=O)[C@H](CC5CC[NH2+]CC5)[C@H]4C(=O)[O-])CC3)C2=O)cc1,0.0
+CCC1=C2C([N-]c3ccc4c(cnn4Cc4cccc(F)c4)c3)=NC=N[C@@H]2N=C1NC(=O)OC[C@@H]1COCC[NH2+]1,0.0
+CN(CCCc1ccc(Cl)cc1)c1nc(N2CCN(Cc3cccnc3)CC2)nc(NCCc2ccc(O)cc2)[nH+]1,0.0
+NS(=O)(=O)Nc1ccc(-c2ccc3c(c2)C(F)(F)OC(F)(F)O3)cc1,0.0
+O=C([O-])COc1ccc(Sc2cc(C#CCN3CCOCC3)nc(C#Cc3ccc(C(F)(F)F)cc3)c2)c2c1CCC2,0.0
+COc1ccc(C2=N[C@H](c3ccc(Cl)cc3F)/C(=C(\[O-])Nc3ccc4[nH]ncc4c3)C(C)=N2)cn1,0.0
+Cn1cc[nH+]c1CC[N@@H+]1CC[C@@H](N2CC(=O)N3[C@H](c4ccc5c(c4)OCO5)c4[nH]c5ccccc5c4C[C@@H]3C2=O)C1,0.0
+Cc1cccc2c1C(=O)[C@@H]1C(=O)[C@H]3C([O-])=C(C(=O)NCNC(CO)(CO)CO)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1[C@@]2(C)O,0.0
+CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1ccc(-c3nnn[n-]3)c[nH+]1)C[C@H]2c1ccc(C#N)cc1,0.0
+O=c1[nH]c(Nc2cccc([C@@H](Cl)C(F)(F)Cl)c2)nc2[nH]cnc12,0.0
+C[C@@H](Nc1nccc(-n2c[nH+]c3ccncc32)n1)c1ccccc1,0.0
+O=S(=O)(N[C@@H](Cc1ccc([C@@H]2CC([O-])=NS2(=O)=O)cc1)C1=[NH+]C[C@@H](CCc2ccccc2)N1)c1cccc(F)c1,0.0
+CC(C)(C)c1cc(/C=C2\CCN(C3CC3)S2(=O)=O)cc(C(C)(C)C)c1O,0.0
+COc1cc(OC)cc(N2C=C3[C@@H]4CCC[C@H](C(=O)N3CC2=O)N4C(=O)C(=O)c2cc(OC)c(OC)c(OC)c2)c1,0.0
+Cn1c[nH+]cc1[C@](O)(c1ccc(Cl)cc1)c1ccc2c(c1)n(-c1ccc3ccccc3c1)c(=O)n2C,0.0
+O=P([O-])([O-])[C@](O)([C@H]1CCc2ccncc21)[P@@](=O)([O-])O,0.0
+O=C([O-])C[C@H](O)C[C@H](O)/C=C/C(=C(c1ccc(F)cc1)c1ccc(F)cc1)n1cnnn1,0.0
+Cc1cc(NC(=O)Nc2ncc(CCNc3cc(Nc4ncn[nH]4)ncn3)s2)c(C(F)(F)F)o1,0.0
+CC[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)c1ncc(-c2ccccc2)o1)n1ccnc(NCc2nonc2C)c1=O,0.0
+C[N@H+]1CC[C@H](NC(=O)c2csc(NC(=O)c3ccc4cc5n(c4c3)C3(CCC3)CNC5=O)n2)CC1,0.0
+[H]/N=C(\NC1=NC(=O)/C(=C/c2ccc(N3CCC([NH2+]C[C@H](O)COc4cccc5[nH]c(=O)[nH]c45)CC3)cc2)S1)N(C)C,0.0
+CCC[C@H]1CC[N@H+]([C@@H]2C=C(C(=O)[O-])C[C@H](N)[C@H]2NC(C)=O)CC1,0.0
+O=C(NCCc1cccs1)NCc1cccc(-c2cccc(-c3cc4c[nH+]ccc4[nH]3)c2O)c1,0.0
+CCCn1c(=O)c2[nH]c(-c3ccc(OCc4noc(-c5ccccc5OC)n4)cc3)nc2n(CCC)c1=O,0.0
+CC[NH+]1CCN(C/C=C/c2ccc3c(Nc4ccc(Sc5nccn5C)c(Cl)c4)c(C#N)cnc3c2)CC1,0.0
+O[C@]1(c2ccc(Cl)cc2)C[C@H]2CC[C@@H](C1)[N@@H+]2Cc1coc2ccc3ccccc3c12,0.0
+C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2[C@@H](O)c1csc2ccccc12,0.0
+Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(Nc3ccnc4ccc([N+](=O)[O-])cc34)c2)cc1,0.0
+CC1(C)[NH+]=C(N)N=C(N)N1c1cccc(OCCOc2cccc(C(F)(F)F)c2)c1,0.0
+O=C1c2ccccc2[C@@]2(CC([O-])=NC2=O)C(=O)N1Cc1nc2ccccc2s1,0.0
+FC(F)(CNc1cccc2oc(Cc3ccccc3-n3cnnn3)nc12)c1ccccn1,0.0
+NS(=O)(=O)c1ccc(NC(=S)/N=C2/C=CC(=C3c4ccc(O)cc4Oc4cc(O)ccc43)C(C(=O)[O-])=C2)c(F)c1,0.0
+c1ccc2c(NCCCCCCCNc3c4ccccc4nc4[n+]3CCCCCC4)[n+]3c(nc2c1)CCCCCC3,0.0
+[NH3+][C@H]1[C@@H]2CC[C@@]1(O)[C@@H](O)[C@H](O)C2,0.0
+C[C@@H]1C[C@@H]2O[C@@H]2/C=C\C=C\C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1,0.0
+N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCc2ccccn2)n1,0.0
+C[C@H]1CCC[C@@H]1Oc1cccc(-c2nc3cc(F)c(C(N)=[NH2+])cc3[nH]2)c1O,0.0
+C[C@H](CCC(=O)Nc1ccc2nc(S(N)(=O)=O)sc2c1)[C@H]1CC[C@H]2[C@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,0.0
+CN1C(=O)[C@H]2[C@H](N=C(/C=C/c3ccc(Cl)c(Cl)c3)N2C)N(C)C1=O,0.0
+CC(C)[C@H]1NC(=O)[C@@H](C)[C@@H](C/C=C\CCC(=O)[O-])NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)NC1=O,0.0
+O=C(c1ccccc1)c1oc2ccccc2c1-c1ccc(-c2ccc(O)cc2)cc1,0.0
+NC(=[NH2+])c1cc2c(O[C@@H](COC(=O)Nc3ccccc3CN3CC[NH2+]CC3)c3ccccc3)cccc2s1,0.0
+CN(C)c1cccc2c(S(=O)(=O)NCCO)cccc12,0.0
+CNC(=O)c1ccc2c(c1)C(=O)c1ccc(C(=O)NC)cc1S2(=O)=O,0.0
+Nc1ncc2c(n1)c(-c1cc(-c3cc4ccccc4s3)c3[nH]ncc3c1)cn2CC[NH3+],0.0
+C[C@](O)(CSc1ccc(Cl)c(Cl)c1)c1cc2cc(Cl)c(C(F)(F)F)cc2[nH]1,0.0
+[NH3+]CCN(C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1)c1ccccc1,0.0
+CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC[C@@H]3CC[NH2+]C3)c21,0.0
+[H]/N=C1/C(=O)C(=O)[C@H]1N1CCc2ccc(CNC(=O)c3nc4sc5c(c4c(=O)[nH]3)CCS(=O)(=O)C5)cc2C1,0.0
+Cc1cc(Oc2ccc(C(=O)N[C@@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2[nH+]1,0.0
+N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H]1C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)CN1,0.0
+[NH3+][C@H]1CC[C@H](Nc2cc(Nc3ccc(S(=O)(=O)c4ccccc4)cc3)n3ncc(Br)c3n2)CC1,0.0
+[NH3+]Cc1cccc(C2CCN(C(=O)c3cn(-c4nccs4)c4ccccc34)CC2)c1,0.0
+O=C1/C(=N\O)c2c(/C=C/c3ccccc3)cccc2N1Cc1cc(F)cc2c1OCOC2,0.0
+O=C([O-])c1sccc1S(=O)(=O)[N-]c1ccccc1[NH+]1CCCCC1,0.0
+Nc1ncnc2c1c(-c1ccc3c(c1)C=C(Cc1cccs1)C3)nn2[C@H]1CC[C@H](N2CCOCC2)CC1,0.0
+Cc1cc(-c2ccc(F)c3cc[nH]c23)c(Cl)c2c1NC(C)(C)C[C@@H]2C,0.0
+CN1C(=[NH2+])N[C@@](c2cccc(-c3cccnc3)c2)(c2ccc3c(c2)CCO3)C1=O,0.0
+NC(=O)c1cccc(NCC2=CC[C@H](c3cc(F)c(F)c(F)c3)[C@@H]([NH3+])C2)c1,0.0
+CCCCCCCCN(C)C(=O)Cn1cc(Cc2cnc(=O)n(CCO)c2)c(=O)nc1SCc1ccc(F)cc1,0.0
+C[C@H](O)[C@@H](CCc1cccc2nc(-c3ccc(Cl)cc3)oc12)n1cnc(C(N)=O)c1,0.0
+COc1cc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(-c4nnn[n-]4)s3)c2cc1OC,0.0
+C#CCOc1ccc(C(=O)c2ccc(C(=O)NCCC[N@@H+]3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)cc2)cc1,0.0
+CCc1c(C(=O)C(N)=O)c2c(OC/C([O-])=N/S(=O)(=O)c3ccccc3)cc3ccccc3c2n1Cc1ccccc1,0.0
+C[C@H]1[C@H](O)c2c(c3c(c4c(-c5ccccc5)cc(=O)oc24)OC(C)(C)C=C3)O[C@@H]1C,0.0
+O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2c(n1CCO)=C[C@H](OCCCn1cccc1)C(O)(O)C=2,0.0
+Nc1c(-c2nc3nc(N4CCOCC4)ccc3[n-]2)c(=O)[nH]c2ccccc12,0.0
+N#Cc1cccc(C#N)c1-c1nc2c3ccc(Cl)cc3c3ccccc3c2[nH]1,0.0
+COc1cc2c(cc1OC)CC(C[C@H]1CC[N@H+](CCNc3c4c([nH+]c5cc(Cl)ccc35)CCCC4)CC1)C2,0.0
+CC(=O)O[C@@]12[C@H](OC(=O)[C@@H](C(C)C)[NH+](C)C)[C@@H](C)[C@]3(O)[C@@H]4C=C(C)C(=O)[C@@H]4CC(CO)=C[C@H]3[C@@H]1C2(C)C,0.0
+NC1=NC(=O)[C@@H]2NC(=[NH2+])[C@@H](Cc3ccsc3)[C@H]2N1,0.0
+c1cc(-c2cnc(N3CCCC3)c(N3CC[NH2+]CC3)n2)c2cc[nH]c2n1,0.0
+Cc1csc(Nc2ncnc3ccc(Oc4ccccc4F)cc23)n1,0.0
+Cc1cc(NC(=O)C(=O)[O-])cc(C)c1Sc1ccc(O)c(C2CCCCC2)c1,0.0
+C[C@@]1([NH3+])Cc2cccc(c2)CC[C@H](c2ccc(F)cc2)NC(=O)c2cc(cc(-c3cccc(F)c3C#N)c2)COC1=O,0.0
+CN(CCC[N@H+](C)CC(=O)Nc1ccc(Oc2ccc(-c3ncco3)cc2)cc1)Cc1ccc(C(=O)[O-])cc1,0.0
+N#Cc1cccc(CN(Cc2c[nH]c[nH+]2)c2cccc(S(=O)(=O)N3CCCc4ccccc43)c2)c1,0.0
+C[N@H+](Cc1ccccc1)Cc1cc2ccccc2[nH]1,0.0
+CC(C)n1nnc(-c2o[nH]c(=O)c2C[C@@H](N)C(=O)[O-])n1,0.0
+O=C([C@@H]1C[C@H](N2CCN(c3noc4ccccc34)CC2)C[NH2+]1)N1CCC(F)(F)C1,0.0
+O=C(Nc1ccc(-c2ccc3ccccc3c2)cc1)Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1,0.0
+CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1CC#CCOCc1ccc(O)c(C(N)=O)c1,0.0
+Cc1cc(NC(=O)[C@H]2C(=O)N3c4ccccc4Oc4cccc2c43)no1,0.0
+C[NH2+][C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H]3CCC[C@H]4C=CC=C[C@@H]43)N2C1=O,0.0
+C[NH+]1CCN(CCc2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccccc5)c4)n[nH]c2-3)CC1,0.0
+O=C([O-])c1cn2c3c([nH]c(=O)c2n1)-c1ccccc1[C@H]3N1CC=CC1=O,0.0
+O=C1C[C@H](O)C[C@@H](/C=C/c2c(Cl)cc(Cl)cc2OCc2ccc(F)cc2)O1,0.0
+C/C(=C\C(=O)[O-])c1ccc2[nH]cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3OCC(F)F)c2c1,0.0
+CCOC(=O)[C@]1(C#N)Cc2ccc([C@]3(O)CC[C@H]4[C@@H]5CCc6cc(O)ccc6[C@H]5CC[C@@]43C)cc2C1,0.0
+CCc1c2c(nc3ccc(OC(=O)N4CCC([NH+]5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC,0.0
+CN(c1[nH+]cccc1NCC1CC1)C1CCN(C(=O)c2cc3cc([N-]S(C)(=O)=O)ccc3[nH]2)CC1,0.0
+Nc1nc2c(C3=CCCCC3)c[nH]c2c(=O)[nH]1,0.0
+O=C1/C(=C/c2ccc(O)c(O)c2)CSC/C1=C\c1ccc(O)c(O)c1,0.0
+CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1cc2cccnc2[nH]1,0.0
+C=CCCC[C@H](OC(=O)[C@@H]1CCCCN1C(=O)C(=O)[C@]1(O)OCCC[C@H]1C)/C(C)=C/[C@@H]1CC[C@@H](O)[C@H](OC)C1,0.0
+COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1,0.0
+C[C@H](NC1=NC(=O)[C@](C)(c2ccc(C3(C(N)=O)CC3)cc2)S1)c1ccc(F)cc1,0.0
+O=C(NCc1ccc([N-]S(=O)(=O)C(F)(F)F)cc1)c1ccc(-c2ccc(Cl)cc2)cc1,0.0
+CC(C)(C[C@@H]1CCC[NH2+]1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0
+N#Cc1ccc(N2N=C3c4ccc(C(=O)[O-])cc4CC[C@@H]3[C@@H]2[C@@H]2C=CC=CO2)cc1Cl,0.0
+COc1cnc2c(NCc3nnc4ccc(-c5cc(F)cc(F)c5)nn34)ccnc2c1,0.0
+O=C1OCCN(C(=O)OCc2ccccc2)[C@@H]1CCC(=O)N1c2ccccc2C[C@H]1C(=O)[O-],0.0
+C[NH+](C)[C@@H]1CCC[C@H]1Nc1nc(Nc2ccc3c(c2)CCS3(=O)=O)ncc1C(F)(F)F,0.0
+Cc1ccc(C(=O)Nc2cc(-n3cnc(C[NH+]4CCCC4)c3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12,0.0
+COc1ccc(-c2cc3c(c(=O)o2)C[C@@]2(O)[C@@]4(C)C=CC(=O)C(C)(C)[C@@]4(O)CC[C@@]2(C)O3)cc1,0.0
+C[C@@H]1CN(Cc2ccc3nccnc3c2)C[C@H]1c1nc2c(cnn2C2CCCC2)c(=O)[nH]1,0.0
+[NH3+][C@@H](CC(=O)N1CCn2nc(-c3ccccc3)nc2C1)Cc1cc(F)c(F)cc1F,0.0
+Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(C(=O)[C@H]1CC[C@H](c3ccc(NC(=[NH2+])c4cccs4)cc3)CC1)O2,0.0
+Cc1nc(-c2nc(N3CCN(S(C)(=O)=O)CC3)[nH]c2-c2ccc3ncnn3c2)ccc1F,0.0
+COc1cc(-c2cc(C)cc(C)c2)cc([C@H](C)C#Cc2c(N)nc(N)[nH+]c2C)c1,0.0
+Nc1cccc(-c2ccc(OC[C@@H]3C[C@H]4CC[N@@H+]3CC4)c3ccccc23)[nH+]1,0.0
+Fc1ccc2c(CCC[N@H+]3CC[C@H](c4noc5cc(F)ccc54)CC3)noc2c1,0.0
+CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)c1cc2ccccc2o1)C(C)(C)C,0.0
+O=S(=O)([N-]c1cc(-c2cccs2)nn1-c1ccc(F)cc1)c1ccc(-c2cc(C(F)(F)F)on2)s1,0.0
+NC(N)=Nc1nc(-c2ccc(CNc3[nH]c4ccccc4[nH+]3)s2)cs1,0.0
+O=C(/C=C/c1ccccc1)N[C@H]1COC(=O)CCC[C@H](CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O,0.0
+Cc1cc(N)[nH+]c(C)c1CNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccccc2)c1F,0.0
+C[C@@H](C(=O)N[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@@](O)(C3)C2)[N@H+]1CCc2ccc3c(c2CC1)OCO3,0.0
+N#Cc1ccc(Cn2cnnc2CN(CCc2ccc(Br)cc2)C(=O)c2ccc3ccccc3c2)cc1,0.0
+O/N=C1/CCCc2cc(-c3[nH]c(-c4ccccc4)nc3-c3ccncc3)ccc21,0.0
+CC1=C(C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c2cccc(Cl)c2)CNCC1,0.0
+CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNc4ccc(OC)cc4)cc13)[N-]S(=O)(=O)CCC2,0.0
+Cc1c(C[NH2+][C@@H]2CCCc3ccccc32)cnc2nc(N)nc(N)c12,0.0
+CS(=O)(=O)c1ccccc1-c1ccc(N2CC[C@@H](NS(=O)(=O)c3cc4ccc(Cl)cc4o3)C2=O)c(F)c1,0.0
+O=C([O-])Cn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(-n3ccc(CNC(=O)Nc4ccc(Br)cc4)c3)cc21,0.0
+O=C1[C@H]2[C@@H]3C[C@@H](CN3C(=O)Oc3ccc(F)cc3)N2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12,0.0
+CC(C)n1cnc(-c2cc3nccc(Oc4ccc(NC(=O)[C@@H]5CC(=O)N(c6ccccc6)C5)cc4F)c3s2)c1,0.0
+O=C(SCCCc1ccccc1)[C@@H]1[C@@H]2CC[C@@H](C2)N1S(=O)(=O)Cc1ccccc1,0.0
+N#Cc1ccc(C(=O)N2CCC3(CC2)Nc2c(F)ccc(F)c2C(N)=[NH+]3)cn1,0.0
+C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)[NH2+]C[C@H](O)c1cccc(NCc2ccc3ccccc3c2)c1,0.0
+O=C(Nc1nc2c(s1)CCCC2)[C@@H](CC1CCOCC1)c1ccc(S(=O)(=O)C2CC2)cc1,0.0
+O=C1CN(Cc2ccc(-c3cccc(N4CCc5ccc(F)cc54)c3)cc2)S(=O)(=O)N1,0.0
+O=C1c2ccccc2-c2nnc(-c3cccc([N+](=O)[O-])c3)nc21,0.0
+Cc1nc2ccc(P(=O)([O-])[O-])cc2s1,0.0
+CCCCCCc1ccc(Oc2ncccn2)c(OC)c1,0.0
+O=c1[nH]cnc2c1ncn2C[C@@H]1COC[C@@H]1CC(F)(F)P(=O)([O-])[O-],0.0
+Cc1oc(-c2ccccc2)nc1COc1ccc(CCC[C@H]2OC(=O)NC2=O)cn1,0.0
+CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cc[nH+]c4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,0.0
+CCC(C)(C)C(=O)O[C@H]1C[C@](C)(CSc2ccccc2)O[C@@H]2CC[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]12,0.0
+Cc1ccc(C(=O)N(CCC[NH3+])[C@H](c2nn3ccc(Cl)c3c(=O)n2Cc2ccccc2)C2CC2)cc1,0.0
+CO[C@H]1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1cccc2ccccc12)OC1=CC([O-])=C(C(C)=O)C(=O)[C@]13C,0.0
+C[C@H]1CN(CC2(c3cccnc3)CCCC2)CCN1S(=O)(=O)c1ccc([C@@](C)(O)C(F)(F)F)cc1,0.0
+CCN1c2ncc(CCc3cccc(N)c3)cc2C(=O)N(C)c2ccc(Cl)nc21,0.0
+Cc1ccc(-c2snnc2-c2cc(Cl)c(O)cc2O)cc1,0.0
+O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3c(c1)OCC3)C2)C(=O)[O-])c1cccs1,0.0
+C[C@H]1[C@H](C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@H]5CC[C@@]43C)[C@H]12,0.0
+CS(=O)(=O)/N=C(\[O-])c1ccc(-c2ccc(CC[NH2+]C[C@H](O)c3c[nH+]ccc3N)cc2)cc1OC1CCCCC1,0.0
+COc1cccc([C@@H]2CCO[P@](=O)(COc3cc(C)c(C)c4c3-c3ncsc3C4)O2)c1,0.0
+CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCc4c[nH]c[nH+]4)nc32)[C@H](O)[C@@H]1O,0.0
+CNc1cc(-c2cccnc2Oc2ccc(Cl)c(NC(=O)c3cccc(C(C)C)c3)c2)ccn1,0.0
+Cc1cccc(NC(=O)Cc2cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c3[nH]c4ccc(C(N)=[NH2+])cc4[nH+]3)c2[O-])c1,0.0
+Cc1cc(C(N)=O)c2c3ncnc(N4CC[NH+](CCc5ccc(F)c(F)c5)CC4)c3n(C)c2n1,0.0
+CCC(CC)Nc1cc(C(=O)[O-])ccc1N1C(=O)CCC1(CO)CO,0.0
+CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C[C@H]3[NH2+]CCc4cc(O)c(O)cc43)cc2)cc1,0.0
+Cc1ccn(-c2ccc3c(c2)NCC3(C)C)c(=O)c1-c1ccc2nc(N)ncc2c1,0.0
+C[NH+](C)CCCn1nc(C2=C(c3cn(-c4cccc5ccccc45)c4ccccc34)C(=O)NC2=O)c2ccccc21,0.0
+Nc1[nH]c2cc3c(cc2[nH+]1)CCCN3Cc1ccc2cc(CO)ccc2c1,0.0
+Cc1cc2c(C(C)C)c(O)c(O)c3c2c(c1-c1c(C)cc2c(C(C)C)c(O)c(O)c4c2c1OC4=O)OC3=O,0.0
+COc1ncc(/C=C2\C[C@H]3[C@H]4CC[C@H]5N(C)C(=O)C=C[C@@]5(C)[C@@H]4CC[C@]3(C)[C@@H]2O)cn1,0.0
+O=C(NCc1ccccc1Br)OCc1cn(-c2cc3nc(C(=O)[O-])c([O-])nc3cc2[N+](=O)[O-])cn1,0.0
+Cn1c(-c2ccccc2C(F)(F)F)nnc1[C@]12CC[C@](c3[nH]cc(-c4ccc(F)cc4)[nH+]3)(CC1)CC2,0.0
+O=C1Nc2c(CNc3ccccc3)ccnc2N(C2CC2)c2ncccc21,0.0
+CC(C)CN(C[C@@H](O)[C@@H]1CCCCCCCCOc2c(O)cccc2C(=O)N1)S(=O)(=O)c1ccc2c(c1)OCO2,0.0
+CC(C)(C)c1ccc(C[C@](O)(CC(C)(C)c2ccccc2)C(=O)Nc2ccc3c(c2)COC3=O)cc1,0.0
+CC1(C)C(=O)N([C@@H]2[C@@H]3C[C@@H]4C[C@H]2C[C@@](c2nnn[n-]2)(C4)C3)C[C@@H]1COc1ccc(C(F)(F)F)cn1,0.0
+O=C1NC(=O)C2(N1)c1cc(F)ccc1-c1ccc(F)cc12,0.0
+Clc1ccc(OCc2nnc3sc(SSc4nn5c(COc6ccc(Cl)cc6)nnc5s4)nn23)cc1,0.0
+COc1ccc(CSc2nc([O-])cc(C(F)(F)F)n2)cc1,0.0
+COc1cc(OC)cc(-c2cc3cnc(N(CCCOCc4ccccc4)C(C)=O)cc3nc2NC(=O)NC(C)(C)C)c1,0.0
+Nc1nccn2c1c(-c1cccc(OCc3ccccc3)c1)nc2[C@H]1C[C@H](C[NH+]2CCCCC2)C1,0.0
+N#Cc1cc(-c2ccnc(Nc3ccc(-n4cnc(-c5ccccn5)n4)cc3)n2)cc(N2CCOCC2)c1,0.0
+O=C1C[C@@H](c2ccccc2)C(=O)N1c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F,0.0
+Cc1nn(Cc2ccccc2)c(=O)c2nc(Cc3ccncc3)n3nc(-c4ccccc4)cc3c12,0.0
+C[C@H]1CNc2c(cccc2S(=O)(=O)N[C@H](CCC[NH+]=C(N)N)C(=O)N2CCc3ccccc3C2)C1,0.0
+[H]/N=c1\[nH]c(N2CC[N@@H+]3C[C@@H](COc4ccc5ncccc5c4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12,0.0
+CCN1C(=O)CC(C)(C)c2cc(C)c(-c3cc(/C=C4\SC(=O)NC4=O)ccc3OC(F)(F)F)cc21,0.0
+Cc1ccc[nH+]c1N[C@@H](P(=O)([O-])[O-])[P@](C)(=O)[O-],0.0
+CCCn1c(C2CC[NH2+]CC2)nc(-c2ccc(Cl)c(Cl)c2)c1-c1ccnc(NC2CCCCC2)n1,0.0
+CCN(CC)c1ccc2cc(C(=O)NC[C@H]3[NH2+][C@H](CO)[C@H](O)[C@@H]3O)c(=O)oc2c1,0.0
+CCc1c(Sc2cc(C)cc(C)c2)n(C/C=C/c2ccccc2)c(=O)[nH]c1=O,0.0
+Nc1nc([O-])c2[nH]cc(Cc3cccnc3)c2n1,0.0
+CN(CCN1CCN(c2ccc(F)cc2F)CC1)c1cc2nc(-c3cnco3)nn2c(N)n1,0.0
+CCCCN1C[C@@H](C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3cccc(C)c3)CCN2)CC1=O,0.0
+[NH3+]CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2ccc(C(=O)NCCCc3ccccc3)cc2)n1,0.0
+O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3F)cc2)SC(=S)N1CCS(=O)(=O)[O-],0.0
+COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)CCN1CCOCC1)CC2,0.0
+COc1ccccc1COCCCOc1ccc([C@H]2CC[NH2+]C[C@@H]2OCc2cc(OC)c3ccccc3c2OC)cc1,0.0
+OC[C@@H]1O[C@H](n2cnc3c2N=CCC[C@H]3O)[C@@H](O)[C@H]1O,0.0
+COC(=O)c1sc(-c2cccs2)cc1NC(=O)/C=C/C(=O)[O-],0.0
+c1ccc(-n2ccc3cnc(Nc4cccc5c4CCCC5)nc32)nc1,0.0
+CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(/N=C(/[S-])Nc4ccccc4)nc3n2)CC1,0.0
+CC(C)c1c(-c2nnc(N3CCC([NH3+])CC3)o2)cn2ncnc(Nc3cc(C(=O)NC4CC4)c(F)cc3F)c12,0.0
+O=C1COc2ccc(Cl)cc2CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](C2CCCCC2)NC(=O)CCCCN1,0.0
+[NH3+][C@H]1CC[C@H](CNC(=O)[C@@H]2CCCN2C(=O)CC2c3ccccc3C=Cc3ccccc32)CC1,0.0
+C[C@]12CC[C@H](O)CC1=CC[C@H]1[C@H]3CC=C(n4cnc5ccccc54)[C@@]3(C)CC[C@@H]12,0.0
+COc1cccc(-c2csc(N/N=C(\C)c3cccnc3)n2)c1,0.0
+Cc1cc(-c2cc(-c3ccccc3)cc(N(C)CCc3ccccc3)[nH+]2)ccc1O,0.0
+CCS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCC[N@H+]1CC[C@H](O)CC1)CCCC3)C(=O)N2,0.0
+NC(=[NH2+])c1cccc(C2=NO[C@](Cn3cnnn3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3Cl)C2)c1,0.0
+Cn1c(C(F)(F)c2nc3c(F)cc(F)cc3[nH]2)nc2ccc(C(=O)N[C@@H](O)COc3ccc(F)cc3)cc21,0.0
+O=C1NC(=O)c2c1c1c(ccc3cc[nH]c31)c1[nH]c3cc(O)ccc3c21,0.0
+O=C1N(Cc2ccc3[nH]ncc3c2)[C@H](Cc2ccccc2)[C@H](O)[C@H](O)[C@]23CC[C@H]([C@H](OCc4ccccc4)C2)N13,0.0
+CCc1cc(Oc2cc(F)cc([C@@H](C)NC(=O)c3sc4ccc(Cl)cc4c3C)c2)ccc1CCC(=O)[O-],0.0
+CC1(COc2ccc(C[C@H]3SC(=O)NC3=O)cc2)CCCCC1,0.0
+O=S(=O)(c1cccc2ccccc12)N1Cc2cc(O)ccc2[C@@H](c2ccc(O)cc2)C1,0.0
+Nc1ccccc1NC(=O)c1ccc(C(C(=O)Nc2ccccc2)C(=O)Nc2ccccc2)cc1,0.0
+N#Cc1ccc2ncn(-c3ncc4[nH]c(=O)n([C@@H]5CCOc6c(F)cccc65)c4n3)c2c1,0.0
+Cc1c(-c2nc3ccccc3[nH]2)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12,0.0
+O=c1ccc2c([C@@H](O)C[NH2+]C3Cc4ccccc4C3)ccc([O-])c2[nH]1,0.0
+O=C(CN1c2ccccc2Sc2ccc(C(F)(F)F)cc21)c1cccc2ccccc12,0.0
+Cc1c(-c2ccnc(N)n2)sc2ccc([C@@H]([NH3+])c3cccc(O)c3)cc12,0.0
+C[C@H](C(=O)[O-])N1C(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O,0.0
+O=S(=O)([N-]c1ccc2c(c1)CC[N@@H+](Cc1ccn[nH]1)CC2)c1ccc(N2CCOCC2)[nH+]c1,0.0
+C=CCc1cccc(/C=N/NC(=O)CN2CC[NH+](Cc3ccccc3)CC2)c1O,0.0
+Nc1nn2cccnc2c1-c1cc(N2CCC[C@@H]2c2ccc(F)cc2)ncn1,0.0
+CCc1cn([C@@H]2O[C@H](CNC(=O)[C@H](C)Oc3cc(OC)c(Cl)cc3Cl)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O,0.0
+O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc5c(ccn5Cc5ccccc5)c4)c3s2)C1)N1CCOCC1,0.0
+C[C@H](Oc1cc(-c2cnc3ccccn23)sc1C(N)=O)c1ccc(CO)cc1Cl,0.0
+CCCc1cc(C2=N[C@@H]3CCCC[C@@H]3S2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)[O-],0.0
+C[NH2+]C[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCNC(=O)C2CC2)c2cccc(Cl)c2)C1,0.0
+Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(C(=O)N4CCS(=O)(=O)CC4)cc3)nc12,0.0
+O=C(N[C@H]1C[NH2+]CCC[C@H]1OC(=O)c1cc(O)c([C@H]2OC(=O)c3cccc(O)c32)c(O)c1)c1ccc(O)cc1,0.0
+C[NH2+]CCN(C)c1nc(Nc2ccncc2)nc(NC2Cc3ccccc3C2)n1,0.0
+Cc1c2cc(c(C)[n+]1-c1ccc(S(=O)(=O)[N-]c3nnc(S(N)(=O)=O)s3)cc1)CCCCCCCCC2,0.0
+C[C@@](c1ccc(F)cc1F)(c1c[nH]c2c([N-]S(C)(=O)=O)cccc12)C1CC1,0.0
+O=C(CCn1c2c(c(=O)[nH]c1=O)CSCC2)NCC(=O)c1ccc2ccccc2c1,0.0
+O=C(N[C@H](CO)c1cc(Cl)cc(Cl)c1)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1,0.0
+Nc1ncnc2c1nc(Sc1cc3c(cc1Br)OCO3)n2CCCCc1cn(CCCO)nn1,0.0
+O=C(Nc1nccs1)c1nc(Sc2ncn[nH]2)ccc1Sc1cccc(F)c1,0.0
+CCOCC[C@@]1(Oc2ccc(Oc3ccc(-c4cc(-c5ccccc5)no4)cc3)cc2)C(=O)NC(=O)N=C1[O-],0.0
+Cc1cc(COc2ccc(S(=O)(=O)C[C@H](C3CCC(=NO)CC3)N(O)C=O)cc2)c2ccccc2n1,0.0
+S=C1Nc2ccc(-c3cccc(-c4ccccc4)c3)cc2C12CCCCC2,0.0
+CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1,0.0
+O=C(N1CC[C@]2(CCc3ccccc32)C1)C1(c2ccc(Cl)cc2)CC1,0.0
+O=P([O-])([O-])C(F)(F)c1ccc(C[C@@](Cc2ccc(-c3ccccc3)cc2)(c2ccccc2)n2nnc3ccccc32)cc1,0.0
+O=C([O-])[C@H](CSCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](S)Cc1ccccc1,0.0
+OC[C@@H]1O[C@]2(ON=C(c3ccc4ccccc4c3)S2)[C@H](O)[C@H](O)[C@H]1O,0.0
+NC(N)=Nc1ccc(NC(=O)c2cc3cc4ccccc4cc3cc2O)cn1,0.0
+CN(C(=O)C(=O)N1CCCCC1)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c2ncccc12,0.0
+O=C([O-])CN(C(=O)CCc1nc2c(F)c(F)cc(F)c2s1)c1ccccc1,0.0
+COc1ccc([C@@H]2CC(=O)c3c(cc(OC)c(C)c3O)O2)cc1-c1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12,0.0
+CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3C[C@H](O)CO3)c(Cc3ccccc3C(F)(F)F)sc21,0.0
+N#Cc1ccc(-c2coc(-c3ccc(Oc4ccc(N5CCCC56C(=O)NC(=O)NC6=O)cn4)cc3)n2)cc1,0.0
+Cc1cc(N2CCC(N3C[C@@H](C)O[C@@H](C)C3)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12,0.0
+c1ccc2c(c1)[nH]c1c[n+](CCCCCCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12,0.0
+O=C1C=C(c2cccc(-n3ccnc3)c2)Nc2ccc(-c3ccccc3F)cc2N1,0.0
+O=C(Nc1cncnc1)c1c(Cl)ccc2c(Nc3cccc(C(F)(F)F)c3)noc12,0.0
+CC#CCn1c(N2CCC[C@@H]([NH3+])C2)nc2c1c(=O)n(Cc1cccc3ccccc13)c(=O)n2C,0.0
+Cn1cc(/C=C2\Oc3cccc(O)c3C2=O)c2c(-c3ccc(C(=O)NCCO)cc3)ccnc21,0.0
+O=P([O-])([O-])C([NH+]1CCCCCC1)P(=O)([O-])[O-],0.0
+O=C([O-])C(=O)CC(=O)c1cccc([C@H](c2cccc(C(=O)/C=C(\[O-])C(=O)[O-])c2)c2ccccc2F)c1,0.0
+Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccc2ccccc2c1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C,0.0
+Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl,0.0
+O=C1NCCc2[nH]c(-c3ccnc(-c4cnc5ccccc5c4)c3)cc21,0.0
+COc1ccc(F)cc1C(C)(C)C[C@](O)(Cn1ccc(=O)c2ccccc21)C(F)(F)F,0.0
+CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=CC[C@@H](C2=CC(=O)O[C@@H]2O)O[C@@H]1O,0.0
+Cc1ccc(NC(=O)c2cccc(S(=O)(=O)n3ccc4cccc(C)c43)c2)c(C(=O)[O-])c1,0.0
+COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1OC[C@H]1CC[N@H+](C)CC1)NC2,0.0
+c1ccc(Cn2cc(-c3ccnc4ccccc34)c(-c3ccccn3)n2)cc1,0.0
+NC(=[NH2+])c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-n3c(=O)[nH+]c4cccc[c-]43)cc2)c1,0.0
+COc1cccc2c1-c1ccc([N-]S(C)(=O)=O)cc1[C@@H](c1cccc(Oc3ccccc3)c1)O2,0.0
+CCc1[nH+]c(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)[C@](C)(c1ccccc1)O2,0.0
+CCOC(=O)c1cn2c3c(nc([O-])c2n1)-c1ccc(NC(=O)NC)cc1C3,0.0
+Nc1ccc(CO[C@H]2C(=O)Nc3ccc(Cl)cc3[C@@]2(C#CC2CC2)C(F)(F)F)cc1F,0.0
+O=c1c2cc(F)ccc2nc(C#Cc2ccccc2F)n1-c1ccccc1Cl,0.0
+CC[C@@H](C)NC(=O)c1cc(N)cc(-c2cnc(NC(C)C)c(=O)n2CC(=O)NCc2ccc(C(N)=[NH2+])cc2C(N)=O)c1,0.0
+Fc1cc(-c2cccc3ncc(-c4cnn(C5CC[NH2+]CC5)c4)nc23)cc(F)c1CN1CCOCC1,0.0
+Cc1noc(/C(=C/c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)c2ccc(S(C)(=O)=O)cc2)n1,0.0
+Cn1ccc2cc(C(=O)N3CCc4c(cnn4-c4ccccc4Cl)C3)c(Cl)cc21,0.0
+Cc1n[nH]c2cc(N(C)c3cc[nH+]c(Nc4cccc(S(N)(=O)=O)c4)n3)ccc12,0.0
+COc1cc(C)cc2c1[C@@H](C1CCN(C(=O)Cc3cc[n+]([O-])cc3)CC1)c1ncc(C3CC3)cc1CC2,0.0
+C[N@@H+]1CCC[C@@H]1CCNc1nc2cc(/N=C(\N)c3cccs3)ccc2s1,0.0
+O=C([O-])Cn1nc2n(Cc3ccc(CC(=O)Oc4ccccc4)cc3)c3ccccc3n2c(=O)c1=O,0.0
+CN(C)c1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)ccc(F)c2F)cc1Cl,0.0
+Cc1cc2ncn(C/C=C3\c4ccccc4COc4ccc(C(=O)[O-])cc43)c2cc1C,0.0
+O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O,0.0
+CC[C@@H]1CCCCN1C(=O)[C@@H](NC(C)=O)[C@H]1C[C@@H](C(=O)[O-])C[C@@H]1[NH+]=C(N)N,0.0
+O=C([O-])c1cccc(/C=C/c2ccc3cc(Br)c(C(F)(F)P(=O)([O-])[O-])cc3n2)c1,0.0
+Nc1nc2c(nc(N)n2[C@H]2O[C@H](CSc3ccccc3)[C@@H](O)[C@H]2O)c(=O)[nH]1,0.0
+CC(C)C[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(N)=O)CC[C@@H](C)N1C(=O)Cc1cnc2ccccc2c1,0.0
+Oc1cc(O)c(-c2noc3ccc(NCCN4CCOCC4)cc23)cc1Br,0.0
+C[C@](CCC(=O)[O-])(NC(=O)c1ccc(CC[C@H]2CNc3[nH+]c(N)nc(N)c3C2)o1)C(=O)[O-],0.0
+CC(C)C[C@H](NC(=O)COc1ccc([C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)cc1)C(=O)N[C@H]1CC(=O)O[C@@H]1O,0.0
+COc1ccc(-n2nc(COc3cc(F)cc(C4(OC)CCOCC4)c3)cc2-c2ccccc2)cc1,0.0
+O=C(CCc1ccccc1)Nc1ccc(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)cc1,0.0
+NC1=N[C@](c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C2=NOCCN12,0.0
+CCCCc1nc(Cl)c(C2=NO[C@@H](C(=O)Oc3ccccc3)C2)[nH]1,0.0
+C[NH+]1CCN(c2cnc3cc(C(F)(F)F)cc(-c4ccc5[nH]c(=O)[nH]c5c4)c3n2)CC1,0.0
+CC(C)c1ccccc1OC[C@@H](O)C[N@H+]1CC[C@H](CN2C(=O)CCCC2=O)CC1,0.0
+CC(C)(C)OC(=O)COc1ccc(CC2=C(n3ccc4ccccc43)c3ccccc3C(=O)C2=O)cc1,0.0
+O=C(N[C@@H](Cc1c[nH]c2ccc(O)cc12)c1cscn1)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1,0.0
+O=[N+]([O-])c1cc(O)c2c(c1)S(=O)(=O)N=C([N-]c1ccccc1Cl)N2,0.0
+CC(C)(C)Oc1ccccc1Nc1nc(NCCO)nc(N2CCCC2)n1,0.0
+Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(OCCCC(=O)[O-])ccc43)cnc2n1,0.0
+c1ccc(C[N@H+]2CC[C@H](CCNc3cc4c(nn3)-c3ccccc3C4)CC2)cc1,0.0
+Fc1ccc(Nc2cc(-c3ccnc(Nc4ccc(F)cc4)c3)ccn2)cc1,0.0
+O=C(NO)C1(NS(=O)(=O)c2ccc(Oc3ccc4ccccc4c3)cc2)CCOCC1,0.0
+CC(C)(C)OC(=O)N[C@H](Cc1cccc(F)c1C(F)(F)F)C(=O)NCc1nc2cccnc2n1C1(c2ccccc2)CC1,0.0
+COc1cc(Nc2nc3cccc(-c4ccc5ncccc5c4)c3o2)cc(OC)c1OC,0.0
+Nc1ccc(C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)[C@H]2c2cccc(O)c2)cc1,0.0
+CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]1NC(=O)CC,0.0
+CCC[N@H+](CCN1CCN(C(=O)c2n[nH]c3ccccc23)CC1)[C@@H]1CCc2c(O)cccc2C1,0.0
+O=C1c2ccccc2C(=O)N1CCOC(=S)N(C(=O)c1ccnc(Cl)c1)c1ccc(Cl)cc1,0.0
+CC(=O)Nc1nc(Cc2nnc(SCC(=O)N/N=C/c3ccccc3)n2NC(=O)c2ccc(Cl)cc2)cs1,0.0
+O=C([O-])[C@H]1[C@H](CN2C(=O)c3ccccc3C2=O)CC[C@@H]1Sc1ccc(-c2ccccc2)cc1,0.0
+Cc1cccc(-c2[nH]c(Cc3cccc(C(N)=O)c3)nc2-c2ccc3nccnc3c2)n1,0.0
+Cc1nc2ccc(C)c(Sc3ccc(S(=O)(=O)c4ccccc4)cc3)c2c(=O)[nH]1,0.0
+Cc1cccc(C)c1-n1c(=O)c2cnc(Nc3ccc(OCCN4CC[NH+](C)CC4)c(F)c3)nc2n2c3ccccc3nc12,0.0
+O=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2Cc3cccn3C2=O)CC1,0.0
+Cc1ccc(NC(=O)c2cc(C3CC3)n[nH]2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1,0.0
+Nc1onc(-c2ccc(Cl)cc2)c1C(=O)[O-],0.0
+COc1ccc2c(c1)CC[C@H](NS(=O)(=O)Cc1ccccc1)C(=O)N2CC(=O)N[C@H]1CCCN(C(N)=[NH2+])[C@@H]1O,0.0
+O=C(c1ccc(/C=C/c2cc(-c3cc4c(=O)[nH]cnc4[nH]3)ccn2)cc1)N1CCOCC1,0.0
+O=C(Nc1ccc(Oc2ccc3[nH]/c(=N/C(=O)c4cccnc4)[nH]c3c2)cc1)Nc1cc(C(F)(F)F)ccc1F,0.0
+CC(=O)N[C@@H]1CCN(c2cc(-c3ccc(Sc4ccc5c(c4)OCCO5)c(C(F)(F)F)c3)cc[nH+]2)C1,0.0
+O=c1[nH]c([C@@H]2CC[C@@H]([N@H+]3CC[C@H](c4ccccc4)CC3)C2)nc2ccccc12,0.0
+Cc1cnc(NC(=O)c2c([O-])n3c4c(cc(F)cc24)Cc2cc(F)ccc2-3)s1,0.0
+COc1cccc2c1[C@@H]1CCN(CCCCNC(=O)C3=NCc4ccccc4C3)CC1=N2,0.0
+C[N@@H+]1CCc2cc(-c3cccc4c3oc3ccccc34)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3,0.0
+Cc1nnc(-c2ccc(F)c(-c3c(=O)ccn4c(-c5ccc(F)cc5F)cccc34)c2)o1,0.0
+Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1-c1ccc(-c2ccc(OCn3cnnn3)cc2)cc1,0.0
+CC(C)(Cc1ccc(Oc2ccc(C(N)=O)cn2)cc1)[NH2+]C[C@H](O)COc1cccc2c1C1(CC1)C(=O)N2,0.0
+Cc1ccc2c(Nc3ccc(Cl)cc3)nccc2c1Nc1ncccc1-c1ncnc2nc[nH]c12,0.0
+O=C([O-])C[C@H](NC(=O)c1cncc(S(=O)(=O)NC2CC2)c1)C(=O)COC(=O)c1cccc2ccccc12,0.0
+CC1(C)C[C@@H](O)C[C@](C)(CNS(=O)(=O)c2ccc3oc4ccccc4c3c2)C1,0.0
+CO[C@@H](C(=O)[O-])c1cccc(OCc2ccccc2Cl)c1OCc1ccccc1Cl,0.0
+CC(C)Oc1cc(OCCc2ccsc2)cc(C(=O)Nc2ccc(C(=O)[O-])cn2)c1,0.0
+Cc1cc(OCC(=O)[O-])cc(C)c1Cc1cc(-c2ccc([N+](=O)[O-])cc2)c(O)c(C(C)C)c1,0.0
+[NH3+][C@@H](Cc1cc(Br)c(Oc2ccc(O)c(Cc3ccc([O-])nn3)c2)c(Br)c1)C(=O)[O-],0.0
+CSc1ncc2cc(-c3ccccc3)c(-c3ccc(C[NH2+]CCC(=O)c4ccccc4N)cc3)nc2n1,0.0
+CNC(=O)[C@H](NC(=O)c1ccc(-c2cccc(CNC(=O)c3cn4ccccc4n3)c2)o1)C1CCCCC1,0.0
+Cc1c(-c2cccnc2)n(CCCC[P@@](=O)([O-])O[C@@H]2CCc3ccccc3N(CC(=O)[O-])C2=O)c2ccccc12,0.0
+C[C@@H](c1ccc(Cl)cc1)N1Cc2cncn2[C@@H](C[C@H](O)c2ccccc2)S1(=O)=O,0.0
+NC(=O)c1cnc2cc(-c3ccc(C(=O)C4CCCC4)cc3)ccc2c1Nc1ccccc1,0.0
+O=C([O-])c1ccc(C[N@@H+]2[C@@H]3CC[C@H]2C[C@H](Nc2ccc(Cc4ccccc4)cc2)C3)cc1,0.0
+O=C([O-])[C@@H]1C[C@H]2C[C@@H](CCc3nnn[n-]3)CC[C@H]2C[NH2+]1,0.0
+O=P([O-])([O-])[C@H](Cn1cnc2cncnc21)[P@@](=O)([O-])O,0.0
+O=C1[C@@H]2C[C@H](OCc3cccc(-c4ccc(Br)cc4)c3)CN2C(=O)N1c1cc(Cl)cc(Cl)c1,0.0
+NC1=Nc2cnc3cc2CN1[C@H](C1CCCCC1)CCC(=O)N(C1CCCCC1)CCc1cccc(c1)O3,0.0
+Cc1ccc(C(=O)[O-])c(Oc2nc(Oc3cc(N)cc(-c4cccc(C[NH3+])c4)c3)c(F)c(N3CC[C@@H]([NH+](C)C)C3)c2F)c1,0.0
+Cc1cccc(CCc2cccc(CCC3=C(O)C(=O)C=C([O-])C3=O)c2)c1,0.0
+CN1[C@@H]2C[C@H](S(=O)(=O)c3ccccc3)[C@H]1Cc1cnc3c(-c4ccc(Cl)c(O)c4)c(-c4ccncc4)nn3c12,0.0
+[NH3+][C@H](C(=O)N1CCSC1)[C@H]1CC[C@H](NC(=O)Nc2cccc3ccccc23)C1,0.0
+CC/C(=C\c1cc(O)cc(O)c1)c1ccc2ccccc2c1,0.0
+O=C(CCc1noc2c1ccc1cc(O)ccc12)Nc1ccccc1C(=O)[O-],0.0
+Cc1ccc2c(c1)c(-c1ccnc3cc(Cl)ccc13)c(C)n2CC(=O)[O-],0.0
+Clc1ccc(C[N@@H+]2CCC[C@@H](Nc3cccc4cnccc34)C2)cc1,0.0
+[H]/N=C1\N=C([O-])[C@@H]2C[C@@H](CCc3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)[O-])cc3)C[NH2+][C@@H]2N1,0.0
+O=C(C[NH+]1CCCCC1)Nc1ccc2nc3c4[nH]c5ccccc5c4ccn3c(=O)c2c1,0.0
+CC(=O)N1N=C(c2ccc(O)cc2)C[C@H]1c1ccc(C)cc1,0.0
+CC(C)(Cc1ccc(F)cc1)[NH2+]CC(=O)N1C[C@@H](F)C[C@H]1C(=O)c1nnc(C(C)(C)C)o1,0.0
+CN1CCc2c(sc3ncn(CC[NH+]4CCN(c5cncc6ccccc56)CC4)c(=O)c23)C1,0.0
+O=S(=O)(Nc1ccccc1)c1ccc2c(c1)CCN2c1nc(CCCC2CCCC2)cs1,0.0
+O=C1COc2ccc(S(=O)(=O)N[C@H]3CC[C@H](CC[N@H+]4CC[C@H](Oc5cccc(C(F)(F)F)c5)CC4)CC3)cc2N1,0.0
+O=C(C[C@@H](c1ccccc1)S(=O)(=O)c1ccccc1)NO,0.0
+O=C(CCCC[C@@H]1CCSC(c2ccccc2)(c2ccccc2)S1)Nc1ccc2c(c1)C[C@H](C(=O)[O-])OC2,0.0
+NC(=[NH2+])c1ccc2[nH]c(-c3cc(Cc4nnn[n-]4)cc(Br)c3O)c(Cc3ccccc3)c2c1,0.0
+O=C([O-])CN1C(=O)S/C(=C\c2cccc(-c3cc(=O)c4ccccc4o3)c2)C1=O,0.0
+Cc1cc2c(nn1)-c1cc(OCCCC(F)(F)F)ccc1C2=O,0.0
+O=S(=O)([N-]c1ccc(O)c(-c2c(O)ccc3ccccc23)c1)c1cccs1,0.0
+[NH2+]=C1Nc2cc(CCC[NH2+]Cc3cccc(Cl)c3)ccc2[C@H]2CCC[C@@H]12,0.0
+COCc1cc2cc(c1)C(=O)N[C@H]([C@H](O)C[NH2+]C1(c3cccc(C(C)(C)C)c3)CCC1)Cc1cccc(c1)OCCCCN2,0.0
+O=C(CCCCCCC(=O)Nc1ccc(-c2cnnn2Cc2ccc(F)cc2)cc1)NO,0.0
+CN(Cc1c2ccccc2cc2ccccc12)C(=O)[C@@H]1CC(=O)N([C@@H]2C[C@@H]3CC[C@H]2C3)C1,0.0
+NC1=NC(=O)c2c1c1c3ccccc3n3c1c1c2c2ccccc2n1CSC3,0.0
+O=C(CO)N[C@H](CNc1cc(-c2ccncc2)c(-c2cccc3ccccc23)n[nH+]1)Cc1ccccc1,0.0
+CC1(C)C(=O)CC[C@]2(C)[C@@]3(C)c4[nH]c5ccccc5c4C[C@@H]3CC[C@@]12O,0.0
+CC(C)CNC(=O)[C@H]1[C@@H](C(=O)[O-])[C@H]2C=C[C@@H]1C2,0.0
+O=C([O-])COc1c(C(=O)[O-])sc(-c2cccc(NCC3CCN(C(=O)Nc4ccccc4)CC3)c2)c1Br,0.0
+O=C(Cc1ccc(Cl)cc1)Nc1cccc(-c2[nH+]c(C3CC3)[nH]c2-c2ccnc(NCCN3CCNC3=O)n2)c1,0.0
+CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCS(=O)(=O)/N=C(/C)[O-])cc3)ncc2c1=O,0.0
+C[C@H]1C(=O)C(C)(C)Nc2ccc3c(c21)/C(=C/c1cccc(F)c1)Oc1ccccc1-3,0.0
+CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)[O-],0.0
+CN1C([O-])=C(C(=O)Nc2ccc(Br)cc2Br)c2cc(Cl)ccc2S1(=O)=O,0.0
+CN(c1ccc2nc(-c3n[nH]c4ccccc34)[nH]c2c1)[C@H]1CC[N@H+](C)CC1,0.0
+CCCCNC(=O)N1Cc2n[nH]c(NC(=O)[C@@H](C)c3ccc4ccccc4c3)c2C1,0.0
+Cc1occc1-c1nc(N)c(OC[C@@H]([NH3+])Cc2c(C#N)[nH]c3ccccc23)cc1-c1cnc2[nH]nc(C)c2n1,0.0
+O=P([O-])([O-])[C@](O)(CC[NH2+]CCCOc1ccccc1)[P@@](=O)([O-])O,0.0
+CC[C@@]1(c2ccc3ccccc3c2)Oc2ccccc2-n2cccc2C1=O,0.0
+NC(=O)c1ccc(N(C(N)=O)c2c(F)cccc2F)nc1-c1ccc(F)cc1F,0.0
+C#CCN(Cc1cc2c(=O)[nH]c(CN3CCOCC3)nc2cc1C)c1ccc(C(=O)NCc2cccc([N+](=O)[O-])c2)c(F)c1,0.0
+C[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1C[C@@H](NNC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)C[C@H]1C(=O)[O-],0.0
+O=C(N[C@@H](Cn1cc[nH+]c1)c1ccccc1)N[C@H]1CC[N@H+](Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1,0.0
+COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(N)=O)c3ncc(-c4ccc5ccccc5c4)[nH]3)c2c1,0.0
+COc1ccc(-c2[nH]nc3c2C(=O)c2c(NC(=O)NNC(=O)c4cccc5ccccc45)cccc2-3)cc1,0.0
+CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(/C=C/c3ccccc3)n2)cc1,0.0
+O=C(NCc1cccs1)c1ccc(Nc2nc3ccccc3n(CCc3ccccn3)c2=O)cc1,0.0
+Cc1cc(N2CCOCC2)[nH+]c2ccc(NC(=O)[C@H]3CC[C@H](C)CC3)cc12,0.0
+COc1cccc(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)CC[NH2+]C2)C2CC2)c1C,0.0
+CCc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1-c1cccc([C@@H](O)C(=O)[O-])c1,0.0
+C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(OC)c(C(=O)/C=C/c2ccc(O)cc2O)c1O,0.0
+[NH3+][C@@H](C[C@@H](C/C=C/c1ccc(C(F)(F)F)cc1)C(=O)[O-])C(=O)[O-],0.0
+C=C(c1ccc(C(=O)[O-])cc1)c1cc2c(cc1C)C(C)(C)[C@H](C)C2(C)C,0.0
+O=C(NCCCN1CCCC1=O)c1cnccc1Nc1nc(-c2cc(Br)ccc2F)nc2nccnc12,0.0
+Cc1c(C(=O)N2CCN(C)CC2)c[nH]c1/C=C1\C(=O)Nc2ncnc(Nc3ccc(F)c(Cl)c3)c21,0.0
+O=S(=O)([N-]c1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3cccc(F)c3F)cs2)cc1,0.0
+CCCCCCCCCCCC(=O)c1c(C(=O)[O-])n(CCOc2c(F)cc(C(=O)[O-])cc2F)c2ccccc12,0.0
+Cc1sc(Cc2ccccc2)c(-c2ccc(-c3ccc(OS(=O)(=O)c4ccc(C(=O)[O-])c(O)c4)cc3)cc2)c1C,0.0
+C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3ccc4occc4c3)[C@H]21)C(C)(C)C,0.0
+O=C1OCCN1[C@H]1CC[N@H+](CCc2ccc(Oc3nc4ccccc4s3)cc2)CC1,0.0
+CCN(CC)C(=O)c1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCCCC(N)=[NH2+])C(=O)N(S(=O)(=O)c4ccccc4)[C@H]2C3)c1,0.0
+C[C@@H](NC(=O)c1cc(-c2ncc([C@](C)([NH3+])Cc3ccccc3)o2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1,0.0
+C[NH+](C)Cc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4cccc5onc(N)c45)c3C2=O)cc1,0.0
+COc1cc2c(N3CC[N+](=C([S-])Nc4ccc(-c5ccccn5)cc4)CC3)ncnc2cc1OCC[NH+]1CCCCC1,0.0
+Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)c1c(F)cccc1F,0.0
+[O-]c1nc(Sc2ccccc2)nc2c1ncn2CCCCO,0.0
+Fc1cccc(COc2ccc(Nc3ncncc3C#Cc3ccccn3)cc2Cl)c1,0.0
+CC(C)(CNC(=O)c1ccc(-n2ccccc2=O)cc1)NC(=O)c1ccc2c(Cl)c[nH]c2c1,0.0
+O=C(C[C@H](Nc1ccc([N+](=O)[O-])cc1)c1cccc(F)c1)c1ccc(C2CCCCC2)cc1,0.0
+CN1C(=O)[C@H](NC(=O)c2cc3cccc([N+](=O)[O-])c3[nH]2)Cc2ccccc21,0.0
+O=S(=O)(c1ccc2ccccc2c1)N1CCN(c2ncccc2C(F)(F)F)CC1,0.0
+C[C@@H](c1cc(=O)[nH]c(SC2CCCC2)n1)c1cccc2ccccc12,0.0
+O=C(NCc1ccccc1)Nc1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1,0.0
+CCN(c1ccc2c(c1)C(C)(C)CCC2(C)C)c1ccc(-c2nnn[n-]2)cn1,0.0
+C[C@H](C(N)=O)[N@@H+]1CCc2cc(OCc3cccc(F)c3)ccc2C1,0.0
+O=c1[nH]c2ccc(CCCC[N@@H+]3CC=C(c4ccccc4)CC3)cc2c2ccccc12,0.0
+CS(=O)(=O)c1ccc(-c2sc(CCCc3ccc(Br)cc3)nc2-c2ccc(F)cc2)cc1,0.0
+CC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)c3cn4c(n3)sc3ccccc34)cc2)no1,0.0
+Cc1c(CN(O)C=O)c2cc(Br)ccc2n1S(=O)(=O)c1ccccc1,0.0
+O=C(CCCCc1ccccc1)c1ccc(O)c(O)c1[N+](=O)[O-],0.0
+CCC[C@H]1[NH2+]C[C@@H](O)[C@H](O)[C@H]1O,0.0
+CCS(=O)(=O)c1ccc(Oc2cc3[nH]c(-c4ccccn4)nc3cc2Cc2nnnn2C)cc1,0.0
+CNC(=O)c1ccc(C(OCCCCCCn2cc(C)c(=O)[nH]c2=O)(c2ccccc2)c2ccccc2)cc1,0.0
+CNC(=O)c1cccc(-c2c[nH+]c(N)c3c(-c4ccc(NC(=O)Nc5cccc(C)c5)cc4)csc23)c1,0.0
+O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2cccc[n+]2[O-])cc1,0.0
+O=C(c1cccc(-c2cc3nc([O-])c4ccccc4n3n2)c1)N1CC[N@@H+]2CCC[C@@H]2C1,0.0
+Cc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)[O-])c(SC(C)(C)C)c4cc(OCc5ccccn5)ccc43)cc2)cn1,0.0
+COc1ccc2c(c1)c(Cc1nc(-c3csc4ccccc34)cs1)c(C)n2C(=O)c1ccc(Cl)cc1,0.0
+O=S(=O)([O-])c1cccc2cccc(Nc3ccccc3)c12,0.0
+C[C@@H]1C/C=C/CCCCCCCCOC(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)C1,0.0
+Cc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)NC3CC(C)(C)[NH2+]C(C)(C)C3)sc2c1,0.0
+CC(C)(C(=O)N[C@]12CC[C@](C(N)=O)(CC1)CC2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1,0.0
+Cc1cc(C)n(-c2cc(NC(=O)COc3cccc(CN4CCOCC4)c3)nc(-c3ccc(C)o3)n2)n1,0.0
+CC(C)c1cccc(C[NH2+]C[C@@H](O)[C@@H]2C[C@H](C)CCCCCCCCC(=O)N(C)[C@@H](C)C(=O)N2)c1,0.0
+CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O,0.0
+O=C(/C=C/c1ccc(C(=O)N/N=C/c2ccc(O)c(O)c2O)cc1)NO,0.0
+COc1ccc2c3c4c(c5c(ccc6ccn(C)c65)c3n(CC[N@@H+]3CCC[C@H]3CO)c2c1)C(=O)NC4=O,0.0
+CC(C)(C)c1nc(N2CC[NH+](CCCCNC(=O)NCC3CCCCC3)CC2)cc(C(F)(F)F)n1,0.0
+O=C(c1ccc(N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12,0.0
+O=C(Cc1cccc2ccccc12)N1CCC(C[NH2+]CCCC[NH2+]CC2CCN(c3cc[nH+]cc3)CC2)CC1,0.0
+C[C@H]([N-]C1=NC(=O)[C@]2(CC[N@H+](Cc3ccccc3)CC2)O1)c1ccccc1C(F)(F)F,0.0
+Cc1c(Cc2ccccc2)c(=O)oc2cc(OC(=O)N(C)C)c(Cl)cc12,0.0
+Cc1cc(CNC(=O)c2cc(-c3ccc(-c4ccncc4)cc3)n(C)n2)ccc1OC(C)(C)C(=O)[O-],0.0
+O=c1[nH]cnc2c(CN(Cc3ccccc3)C[C@H](O)CO)c[nH]c12,0.0
+Cc1c(CC(=O)[O-])nn(Cc2nc(-c3cccc(F)c3F)no2)c(=O)c1C,0.0
+Oc1ccc2c(c1)sc1cc3ccc(O)cc3c(-c3ccc([C@@H](O)CC[NH+]4CCCCC4)cc3)c12,0.0
+Cn1ccc2ccc(-c3cccc(-n4cc(-c5ccc6c(c5)CCNC6=O)c(N)n4)c3)cc21,0.0
+CN(Cc1cc(Cl)ccc1C#N)[C@H]1CC[N@H+](CC2CC2)CC1,0.0
+Nc1nc2c(NCc3ccccc3)cccc2n2c(=O)n(-c3ccccc3)nc12,0.0
+CCNC(=O)[C@H]1O[C@H](n2cnc3c(NC(=O)Nc4ccc([N-]S(=O)(=O)c5ncccn5)cc4)ncnc32)[C@H](O)[C@@H]1O,0.0
+Nc1ncnc2cc(CN3CCN(S(=O)(=O)c4nc5cc(Cl)ccc5[nH]4)CC3=O)ccc12,0.0
+[NH3+]C1CCC(=Cc2ccn3ncnc(Oc4ccc(NC(=O)NC(=O)Cc5ccc(F)cc5)cc4F)c23)CC1,0.0
+CC(=O)N1CCN(CCOc2ccc3[nH]c(-c4cc5ccccc5[nH]c4=O)cc3c2)CC1,0.0
+O=C(NO)[C@H]1C[C@@]12C[C@@H](c1ccc(OCc3cc(-c4ccccc4)nc4ccccc34)c(F)c1)NC2=O,0.0
+O=C([O-])c1cc(NC2CCOCC2)cc(Oc2ccc3c(c2)C[C@@H]([NH2+]C[C@H](O)c2cccc(Cl)c2)CC3)c1,0.0
+CCN(C[C@](O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1c(Cl)cccc1Cl,0.0
+C[C@@H]1C[C@H]([NH2+]CCc2ccccc2)[C@H](O)[C@H](O)[C@H]1O,0.0
+Cc1cccc(-c2nc(Nc3ccc4c(cnn4C)c3)c3ccccc3n2)n1,0.0
+O=C(C[C@H]1C=Nc2ccccc21)Nc1ccc(CC[NH2+]C[C@H](O)COc2ccc(O)cc2)cc1,0.0
+C[C@H]1CC[C@H]([C@H](NC(=O)c2cc3ccccc3cc2NC(=O)Nc2c(Cl)cc(Cl)cc2Cl)C(=O)[O-])CC1,0.0
+Cc1nc2ccccc2n1-c1ccc(-c2nnc(C3(c4ccc(Cl)cc4)CCC3)n2C)c(Cl)c1,0.0
+C[NH+]1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(S(=O)(=O)c3cc(F)cc(F)c3)CC4)cc2)CC1,0.0
+CN(C(=O)N1CC(c2cc(F)ccc2F)=C[C@@H]1c1cccc(O)c1)C1CC[NH2+]CC1,0.0
+CN1c2ccc(SCc3ccc(Cl)cc3)cc2N=C(c2ccc(C(=O)[O-])cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C,0.0
+[NH3+][C@@H](Cn1c(=O)c(-c2ccc(COC(=O)C3CC3)cc2)cn(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1,0.0
+CC[N@@H+]1CCC[C@@H](n2c(-c3cccc(/C=C/C(=O)NO)c3)nc(Cc3ccccc3)c2C)C1,0.0
+O=C(Nc1cccc(-c2c[nH]c3ncc(-c4ccoc4)cc23)c1)Nc1ccccc1Oc1ccccc1,0.0
+O=C(NO)[C@H](CCn1nnc2ccccc2c1=O)CSc1ccc(-c2ccc(Cl)cc2)cc1,0.0
+Cc1ccc(N[C@@H](O)c2ccc(CN3CC[C@H](C[NH+](C)C)C3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1,0.0
+O=C(C[C@H]1Sc2ccccc2N(CC(=O)Nc2ccccn2)C1=O)NO,0.0
+CS(=O)(=O)c1ccc(-c2cc(C(=O)[O-])c3ccc4c(c3n2)CCCC4)cc1,0.0
+COc1ccc(-n2nc(C(=O)NC[C@@H]3CCCO3)cc2C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)cc1,0.0
+CC(C)(C)c1cc(Oc2c(Cl)cc(/[NH+]=c3\c([O-])c(O)c3=O)cc2Cl)ccc1O,0.0
+Nc1nc2c(s1)C[C@@H]([N@@H+](CCC1CCCCC1)CC[C@H]1CC[C@H](NC(=O)c3ccc4ccccc4c3)CC1)CC2,0.0
+O=C(NO)c1ccc(CN2c3ccccc3NC(=O)[C@H]2CCc2ccccc2)cc1,0.0
+Cc1ccccc1-c1ccc2c(c1)SCc1c-2nc2ccc(F)cc2c1C(=O)[O-],0.0
+c1ccc(-c2n[nH]cc2-c2ccnc(-c3ccc(C[NH2+][C@@H]4CCCOC4)cc3)c2)nc1,0.0
+O=C1NC(=O)[C@@H](c2cc(Cl)ccc2S(=O)(=O)NCc2ccccc2)N1,0.0
+O=C1Nc2ccc(/C=C/c3ccccc3)cc2C1=O,0.0
+CNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4cc(C(F)(F)F)ccc4[nH]3)c3ccccc23)n1,0.0
+C[N@H+](Cc1ccc(O)c(C(=O)[O-])c1)Cc1ccc(C(=O)N[C@@H](CC(=O)[O-])C(=O)CSCc2ccccc2Cl)s1,0.0
+O=C(/C=C/c1ccc(Sc2cccc(OC3CC[NH2+]CC3)c2)c(C(F)(F)F)c1C(F)(F)F)N1CCOCC1,0.0
+O=C1N=C(N[C@@H]2C[C@H]2c2ccccc2)S/C1=C\c1ccc2ncccc2c1,0.0
+Cc1oc(C)c(S(=O)(=O)Nc2cccs2)c1C(=O)[O-],0.0
+O=C(NO)[C@H](NCc1cccc(C(F)(F)F)c1)c1ccc(F)c(F)c1,0.0
+CC(C)(C)c1nc2c3cc[nH]c(=O)c3c3cc(F)ccc3c2[nH]1,0.0
+CC1(C)O[C@H](c2ccccc2)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21,0.0
+NC(=[NH2+])c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)CCc2ccccc2)cc1,0.0
+COc1cc2nccc(Oc3ccc4c(c3)OCCN4C(=O)Nc3ccc(Cl)cc3)c2cc1C(N)=O,0.0
+O=C(O[C@@H](C(=O)[O-])[C@@H](OC(=O)c1ccc(O)c(O)c1)C(=O)[O-])c1ccc(O)c(O)c1,0.0
+c1ccc(-c2ccc(Oc3ccc(OC[C@H]4CCCC[NH2+]4)cc3)cc2)cc1,0.0
+O=C1[C@@H]2[C@H](C(=O)N1c1ccc3ccccc3c1)[C@H]1C=C[C@@H]2C1,0.0
+CC(=O)N[C@@H]1Cc2ccc(cc2)Oc2cc(ccc2O)C[C@H](C(=O)[O-])NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O,0.0
+CC(C)c1c(C(=O)NCc2ccccc2)c2c(n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-])CCCCC2,0.0
+O=C(Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccc4c(c3)CC[NH2+]C4)n2)c1)c1c(F)cccc1F,0.0
+Cc1cccc(-c2nn3c(c2-c2ccc4ncn(CCCN5CCOCC5)c4c2)CCC3)n1,0.0
+N#Cc1ccc(Cn2c[nH+]cc2CN[C@@H]2Cc3ccccc3CN(c3cccc(Cl)c3)C2=O)cc1,0.0
+Cc1ccc(C(=O)N2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1,0.0
+Nc1cc(N)c2nc(CNc3ccc(C(=O)N[C@H](CCCNC(=O)c4ccccc4C(=O)[O-])C(=O)[O-])cc3)cnc2c1,0.0
+[NH3+]Cc1ccc(Cl)c(NC(=O)CN2CCCC[C@@H](NC(=O)c3ccc(-c4ccccc4)cc3)C2=O)c1,0.0
+CN(CCCCCl)[P@](=O)(OCC1=CC(=O)c2ccccc2C1=O)OC[C@@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O,0.0
+COc1ccc(C2=NO[C@H](CCC[NH+]3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)C2)cc1OC,0.0
+[NH3+][C@@H](CS)C(=O)Nc1ccc(NC(=O)Cc2ccc3ccccc3c2)c(C(=O)c2ccccc2)c1,0.0
+Cc1noc(C)c1-c1ccc(CNC(=O)c2cnc3c(cnn3Cc3ccccc3)c2Cl)cc1,0.0
+CCOC(=O)/C([O-])=C/C(=O)c1ccc2c(c1)c(=O)c(C(=O)/C=C(\[O-])C(=O)OCC)cn2Cc1ccc(F)cc1,0.0
+O=C(CN(Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1cccc2ccccc12)NO,0.0
+CC(=O)O[C@H]1C[C@H]2[C@@](C)(CC[C@H]3C(C)(C)CCC[C@]23C)[C@H]2CC=C(C=O)[C@H](C=O)[C@@]12C,0.0
+O=S(=O)(Cc1ccccc1)Nc1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1,0.0
+Cc1ccsc1C/[NH+]=C1/Cc2nc(N)[nH]c(=O)c2N1,0.0
+NC(=O)[C@H]1CC[N@H+](Cc2ccc(-c3cc4nccc(Nc5ccc6[nH]ccc6c5)c4s3)cc2)CC1,0.0
+O=C(NCc1ccccc1)N1CCN(c2ccc(N(Cc3c[nH]cn3)S(=O)(=O)c3ccccc3)cc2)CC1,0.0
+Cc1nc2ccc3ccc(CNc4ccc5c(c4)CN([C@@H](CCC(=O)[O-])C(=O)[O-])C5=O)cc3c2c(=O)[nH]1,0.0
+CCCCCCCCCC(=O)N[C@@H](C[NH2+][C@@H]1C=C(CO)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)c1ccccc1,0.0
+Nc1cc[nH+]c2c1ncn2[C@@H]1C[C@@H](CO)[C@@H](O)[C@@H]1O,0.0
+O=C([O-])c1c[nH]c(-c2ccccc2)n1,0.0
+C[C@H]1Nc2cc3c(cc2C1(C)C)c(C(F)(F)F)cc(=O)n3C,0.0
+O=C(c1cc(Cc2ccccc2)ccn1)c1ccc2cccnc2c1O,0.0
+CCc1cc(-c2n[nH]c(C)c2-c2ccc3c(c2)OCCO3)c(O)cc1O,0.0
+O=C(Nc1cc(CN[C@H]2Cc3ccc(Cl)cc3C2)n[nH]1)Nc1cccc2c1[C@H]1CCCN1C2=O,0.0
+COc1ccc(N2Cc3cnc(Nc4ccc(F)cc4)nc3N([C@H]3CC[C@@H](O)C3)C2=O)cc1,0.0
+CC(=O)Nc1cc(-c2ccc(-c3cc(C(=O)Nc4ccnc(N5CCCC5)c4)ccc3C)cc2)[nH]n1,0.0
+O=C([O-])Cc1coc2cc(OCc3ccccc3COc3ccc(C(F)(F)F)cc3)ccc12,0.0
+O=C([O-])CC1=C/C(=C\c2ccc(-c3ccc(F)cc3F)cc2)c2ccc(F)cc21,0.0
+COc1ccc2c(c1)CCN1C(=O)[C@H]3CCC[C@@H]([C@H]21)N3S(=O)(=O)[N-]c1ccc(N2CCOCC2)nc1,0.0
+CC(=O)C1=NN2c3cc(F)ccc3OC[C@H]2[C@@]1(CCC[N@@H+]1CCC(=O)N(C)CC1)c1ccccc1,0.0
+CCS(=O)(=O)c1cc(-c2cc(C(=O)Nc3cccc(OC4CCCC4)c3)cc3ccc(C(N)=[NH2+])cc23)co1,0.0
+CN1C(=O)c2nc(Cc3ccc(-c4ccccc4)cc3)[nH]c2N2C1=[NH+][C@@H]1CCC[C@@H]12,0.0
+C[C@@H](Nc1cc2c(-c3ccc4c(c3)OCO4)noc2cn1)c1ccccc1,0.0
+O=C(/N=c1/[nH]cc(-c2ccncc2)[nH]1)c1ccc2c(c1)Nc1ccccc1NC2=O,0.0
+O=c1[nH]c2c(n3ccnc13)[C@]1(CCCC[NH2+]1)c1ccccc1-2,0.0
+[NH3+]C[C@H](Cc1cccc(F)c1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1,0.0
+CC(=O)OCCN1C(=O)c2c(-c3cccnc3)nc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C1=O,0.0
+CCCCCC[C@H](CCCC)[C@](O)(P(=O)([O-])[O-])[P@@](=O)([O-])O,0.0
+CC1=CC(C)(C)Nc2ccc3c(c21)[C@H]([C@H]1CCC[C@@]2(C)O[C@@H]12)Oc1c(F)cc(F)cc1-3,0.0
+O=C(Nc1ccc(-n2ccccc2=O)cc1F)[C@H]1C[C@](O)(c2ccccc2)CN1C(=O)Nc1ccc(Cl)cc1,0.0
+Fc1ccc(-n2nc(/C=N/c3ccccc3)c3c2[C@@H](Cc2cccc4ccccc24)CCC3)cc1,0.0
+[H]/N=C1\CS(=O)(=O)O[C@]12[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](n1cc(C)c(=O)[nH]c1=O)O[C@@H]2CO[Si](C)(C)C(C)(C)C,0.0
+COc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)c3ccc(-c4ccccc4)cc3)C[C@@H]2C(=O)NO)cc1,0.0
+NS(=O)(=O)c1cc(N2CCN(C[C@H](O)COc3cccc4ccccc34)CC2)ccc1Cl,0.0
+O=C1COc2cc(Cl)c(Cl)cc2N1CC(=O)N1CCC[C@@H](c2ccccc2)[C@H]1CN1CCOCC1,0.0
+NC(=[NH2+])c1ccc(-n2ccc3ccc(NCc4ccc5ccc(C(N)=[NH2+])cc5c4)cc32)cc1,0.0
+Cn1c(N/N=C(/C=C/c2cccc(Cl)c2)c2ccccc2)nc2ccccc2c1=O,0.0
+N#CCCN1CC(=O)OC(c2ccc(OCc3ccccc3)cc2)=N1,0.0
+O=C1N=C([O-])/C(=C\c2ccc(OCCN3c4ccccc4Oc4ccccc43)cc2)C(=O)N1,0.0
+CC(C)(C)c1ccc(-n2c(C(=O)[O-])c(Oc3cccc(C(F)(F)F)c3)c3cc(Oc4cc(Cl)c[nH]4)ccc32)cc1,0.0
+O=C1Cc2cc(Nc3ncc(Br)c(NCc4ccccn4)n3)ccc2N1,0.0
+CS(=O)(=O)c1ccc(Oc2cc(O[C@H]3CCC[C@@H]3O)cc(C(=O)Nc3nccs3)c2)cc1,0.0
+O=C(Nc1cc(F)ccc1Oc1ccc(C(=O)[O-])c(C(=O)[O-])c1)c1cc([N+](=O)[O-])ccn1,0.0
+COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CC[N@@H+](CCCOc1ccc(C[NH+]3CCCCC3)cc1)C2,0.0
+C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](Sc4ccc(/C=C/C(=O)[O-])cc4)[C@@H]3[C@@H]1CC[C@@H]2O,0.0
+O=C1N(Cc2cn(CCF)nn2)CN(c2ccccc2)[C@]12CC[N@H+](Cc1coc3ccccc13)CC2,0.0
+CC(C)c1ccccc1Sc1ccc(-c2cc(N3CCC[C@@H](c4nnn[n-]4)C3)ncn2)cc1C(F)(F)F,0.0
+O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCN(c2cc3ccccc3c[nH+]2)CC1,0.0
+COc1cc(-c2csc3c(C(=O)NCC[NH+]4CCCC4)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C,0.0
+Nc1nc2c(cnn2CC[N@@H+]2CCc3ncc(C4CC4)cc3C2)c2nc(-c3ccco3)nn12,0.0
+CC(C)CC1=NC(c2ccccc2)=C(c2ccc(C[N@H+]3CC[C@H](n4c(O)nc5ccccc54)CC3)cc2)N[C@@H]1O,0.0
+O=C([O-])c1ccc2c(c1)C(=O)N(CCc1ccc(O)cc1)C2=O,0.0
+Cc1c(C)c2ccc(OCc3nnc(C(C)C)s3)cc2oc1=O,0.0
+Cc1ccccc1-c1cccc(C[N@H+]2CC[C@@]3(CC2)C(NC2CCCCC2)=NC(=O)N3c2cccc(F)c2)c1,0.0
+O=Cc1cc(O)c(O)c(C=O)c1,0.0
+NC(=[NH2+])c1ccc2[nH]cc([C@@H](CCc3ccccc3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3F)c2c1,0.0
+NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]1CCN2CC[C@@]([NH3+])(Cc3ccccc3)CN12)C(=O)c1nc2ccccc2s1,0.0
+O=C(c1cn(Cc2cncn2Cc2ccc3c(c2)OCO3)cc1-c1cccc2ccccc12)N1CCOCC1,0.0
+O=C1c2ccccc2[C@]2(c3c4ccccc4cc4ccccc34)SCCN12,0.0
+CN1CCN(C(=O)c2ccc3ccccc3c2)C[C@@H]1CNc1nccc(-n2cnc3ccccc32)n1,0.0
+COc1ccccc1C1CCN(c2[nH]c(=O)[nH]c(=O)c2Cc2ccccc2)CC1,0.0
+CC(C)(C)c1cc(-c2nnc([S-])[nH]2)cc(C(C)(C)C)c1O,0.0
+NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(c2)CCO3)cc1,0.0
+C[NH+](C)CCCNC(=O)c1ccc2c(c1)C[C@@H](c1nc3ccc(-c4cn[nH]c4)cc3s1)CO2,0.0
+Nc1nccc2c1ncn2C/C=C\[C@@H](O)CO,0.0
+CN(Cc1ccnc(Sc2ccccc2)c1)c1ccc2c3c(cccc13)C(=[NH2+])N2,0.0
+COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@@H](C)c2ccccc2)c2cccc(OCC(=O)[O-])c2)cc1OC,0.0
+CC(C)C[C@@H](N[P@@](=O)([O-])O[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-],0.0
+CS(=O)(=O)c1cccc(C(=O)NC[C@@H]2CCCN2C(=O)C[C@@H]([NH3+])Cc2cccc(Cl)c2)c1,0.0
+CC1(c2cc(NC(=O)Nc3ccc(OCCN4CCOCC4)c4ccccc34)n(-c3ccccc3)n2)CCCCC1,0.0
+NC(=O)[C@@H]1C[C@@H](NC(=O)[C@@H]([NH3+])CCCN/C(N)=N\[N+](=O)[O-])C[N@H+]1Cc1ccccc1,0.0
+CCS(=O)(=O)[N-]c1ccc2c(c1)/C(=C(/Nc1ccc(C[NH+]3CCCCC3)cc1)c1ccccc1)C(=O)N2,0.0
+Cc1cc2c3c(c1)c(C1=C(c4cnc5ccccn45)C(=O)NC1=O)cn3CCN(C(=O)N1CCCCC1)C2,0.0
+Cc1c[nH]c2ncnc(N3CCN(C(=O)Nc4ccc(F)c(Br)c4)[C@@H](C)C3)c12,0.0
+C[NH+](C)[C@H]1CCCN(c2ccc(C(F)(F)F)cc2NC(=O)c2cc(C#Cc3cnc(N)nc3)ccc2F)C1,0.0
+Cc1ccc(OC(=O)N(CC(=O)[O-])Cc2cccc(OCc3sc(-c4ccc(Cl)cc4)nc3C)c2)cc1,0.0
+C[C@]12Cn3c[nH+]c(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1ccc(Cl)cc1,0.0
+Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CC[NH2+]C3)CC2)nc1,0.0
+CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(N[C@H](CO)Cc5ccccc5)nc43)[C@H](O)[C@@H]2O)n1,0.0
+O=C(c1cccc(-c2ccccc2-c2ccccc2)n1)N1CCC[C@H]2CCCC[C@@H]21,0.0
+O=C([O-])[C@H](Cc1ccc2ccccc2c1)NC(=O)N(Cc1ccc2c(c1)Cc1ccccc1-2)C[C@H](O)C(=O)[O-],0.0
+O=C(Nc1cc(Br)cc(C(F)(F)F)c1)[C@@H]1CC(=O)N(C2CCCCC2)C1,0.0
+O=c1cc(C(F)(F)F)c2c3c(ccc2[nH]1)N(CC(F)(F)F)[C@H](c1ccccc1)CO3,0.0
+O=C1NC(=O)c2c1ccc1c2c2cc(O)ccc2n1CCCC(=O)N1CCOCC1,0.0
+CCc1ccc(N2C[C@@H](C(=O)[O-])CC2=O)cc1,0.0
+NS(=O)(=O)[N-]c1ccc(-c2ccc(C(F)(F)F)c(F)c2)cn1,0.0
+O=C([O-])c1ccc(-c2nc(-c3ccccn3)c(C3=CC=C4OCO[C@H]4C3)[nH]2)cc1,0.0
+CCn1nnc(-c2ccc3c(=O)c4cc(O)ccc4oc3c2)n1,0.0
+O=C(Nc1cccc(-c2ccnc3c(C#CCCCN4CCOCC4)cnn23)c1)c1cccc(C(F)(F)F)c1,0.0
+Nc1cc(-n2ccc(C(=O)c3ccccc3)c2)cc(F)c1O,0.0
+O=C(NCCCNC(=O)c1ccc2c(O)c(O)ccc2c1)c1ccc2c(O)c(O)ccc2c1,0.0
+CCCc1nc(-c2cccnc2)cn2c(CC(=O)N[C@H](CC3CCCCC3)C(=O)C(F)(F)C(=O)NCC)nnc12,0.0
+Cc1cc(/C=C/c2cccc3ccccc23)cc(C)c1O,0.0
+COc1cc(-c2ccc3c(c2)Nc2ccc(CC(=O)Nc4ccc(N5CCOCC5)cc4)cc2NC3=O)ccc1N,0.0
+CC[N@H+](Cc1ccccc1)Cc1ccc(-c2cc3cc(OCCNC(=O)CCc4ccc(F)c(F)c4)ccc3oc2=O)cc1,0.0
+COc1cc(Cl)nc(C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1,0.0
+Nc1ncc(-c2ccc(C(F)(F)F)cc2)c(-c2c[nH]c3ccccc23)n1,0.0
+FC(F)(F)c1ccc(Nc2nc(NCc3cccnc3)ncc2-c2nnn[n-]2)cc1,0.0
+CN(C(=O)[C@H](Cc1ccc([C@H]([NH3+])NN)cc1)NS(=O)(=O)c1ccc2cc3ccccc3cc2c1)C1CCCC1,0.0
+O=C([O-])c1ccc(OC/C=C/Cn2c(=O)n(Cc3ccccc3)c(=O)n(C(c3ccccc3)c3ccccc3)c2=O)cc1,0.0
+O=C([O-])c1c([O-])c(-c2ccc(Oc3ccccc3)cc2)[nH+]c2ccccc12,0.0
+Oc1cccc(N2CCc3cc(O)ccc3[C@@H]2c2ccc(N3CC[NH+](C4CCCCC4)CC3)cc2)c1,0.0
+Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2-c2c(F)c(F)c(F)c(F)c2F)c(C)c1,0.0
+CC(C)(C)c1ccc(S(=O)(=O)N2[C@@H]3CC[C@H]2C/C(=N/OCc2ccccc2)C3)cc1,0.0
+Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1cc2cc[nH]c2c[nH+]1,0.0
+CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)C(F)(F)C(=O)N1CCc2ccccc2C1,0.0
+C[NH+]1CCN(c2cccc(-c3cnn4c(N)c(-c5ccc(NC(=O)Oc6ccccc6)cc5)cnc34)c2)CC1,0.0
+NS(=O)(=O)c1ccc(C(=O)NNC(=O)Nc2ccc([C@]34C[C@H]5C[C@H](C[C@H](C5)C3)C4)cc2)cc1,0.0
+COc1cc2[nH+]ccc(Nc3ccc4c(C(=O)Nc5ccc(Cl)cc5)cccc4c3)c2cc1OC,0.0
+COc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(-c4cccc(-c5csc(C)n5)c4)cc3)NC(=O)NC1=O)C2,0.0
+Nc1nc2nc(NCc3ccco3)[nH]c2c(=O)[nH]1,0.0
+CCOC(=O)C(=O)Nc1cc(C(F)(F)F)c(Oc2ccc3[nH]cc(Cc4ccc(F)cc4)c3c2)c(C(F)(F)F)c1,0.0
+O=CN(O)C[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1,0.0
+O=C(NC1CC[NH2+]CC1)c1cccc(-c2[nH]nc3cc(Nc4ccccc4Cl)ccc23)c1,0.0
+O=C1NC[C@H]2c3c(cccc31)CCN2C(=O)CN1CCN(c2ccccc2)CC1,0.0
+O=C([O-])CCCCOc1ccccc1-c1nc(-c2ccccc2)c(-c2ccccc2)o1,0.0
+Cc1c([N-]S(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2ccc(OCC(=O)[O-])cc2)cc1,0.0
+CC(C)O[C@H](Cc1ccc(OCCc2noc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1)C(=O)[O-],0.0
+C=CCSc1nc2ccc(N(C/C=C/c3ccccc3)C/C=C/c3ccccc3)cc2c(=O)n1Cc1ccccc1,0.0
+O=C(/C=C/c1ccccc1)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1,0.0
+C[C@@H]1CCC[NH+]=C1N[C@@H](P(=O)([O-])[O-])[P@@](=O)([O-])O,0.0
+C[C@@](Cc1ccc(Oc2cc(N3CCN(Cc4ccccc4)CC3)nc(N)n2)cc1)(Oc1ccccc1)C(=O)[O-],0.0
+O=C(NCCCC[NH+]1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1)c1cc2ccccc2s1,0.0
+Cc1c(CC(N)=O)c2cc(OCCC[P@@](=O)([O-])O)ccc2n1Cc1ccccc1-c1ccccc1,0.0
+O=C(NO)c1cnc(N2CCN([C@H](/C=C/c3ccc(F)cc3)CO)CC2)nc1,0.0
+CN1CC[NH+]=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)CC2)cc1,0.0
+N#Cc1ccc(N2N=C(c3ccc4[nH]c(=O)oc4c3)C[C@@H]2c2ccc(F)cc2)cc1,0.0
+COc1ccc(/[NH+]=c2\oc3cc(O)ccc3cc2C(=O)Nc2ccccn2)cc1,0.0
+O=c1[nH]c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2cc1[N-]S(=O)(=O)C(F)(F)F,0.0
+Cc1ccc(C(=O)NC2CC2)cc1-c1cc2cnn(-c3ccc(F)cc3F)c2n(C)c1=O,0.0
+O=C(NC(=S)Nc1ccc(O)c(-c2nc3ccccc3s2)c1)c1ccc([N+](=O)[O-])cc1,0.0
+O=C1NC(=O)[C@@H](Cc2cc(I)c(Oc3ccc(O)c(C4CC4)c3)c(I)c2)N1,0.0
+CCc1nnc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)s1,0.0
+O=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)[C@H]([NH2+]C1CC1)c1ccccc1,0.0
+O=S(=O)(/N=C(\[O-])c1cc2ccccc2n1Cc1cccc(C(F)(F)F)c1)c1ccccc1C(F)(F)F,0.0
+NC1(C(=O)N2CCc3ccccc3C2)CCN(c2ncnc3[nH]ccc23)CC1,0.0
+O=C(CNO)Cc1cn(C(=O)OCc2ccccc2)c2ccc(Br)cc12,0.0
+CCOc1cccc(NC(=O)CCC(=O)Nc2ccc3c(c2)C(=O)C(=O)NC3=O)c1,0.0
+N#Cc1cnc2ccc(-c3cccc(CN4CCOCC4)c3)cc2c1N[C@@H]1C[C@H]1c1ccccc1,0.0
+O=C([O-])CCC[N@H+]1CCCC[C@@H]1COc1ccc(Cc2ccc(-c3ccsc3)cc2)cc1,0.0
+CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1,0.0
+CCn1cc(-c2ccnc3[nH]c(-c4cccc(C[NH+](C)C)c4)cc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1,0.0
+Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2C)cc1-c1ccc2nc(N[C@H]3CC[N@H+](C)CC3)ncc2c1,0.0
+C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(N)=[NH2+])cc1)c1ccc(C(F)(F)F)cc1C(F)(F)F,0.0
+CN1CCN(Cc2c(Oc3ccc(NC(=O)c4cccn(-c5ccc(F)cc5)c4=O)cc3F)cc[nH+]c2N)CC1,0.0
+O=C(c1ccc2nc(Nc3ccc(S(=O)(=O)/N=C(\[O-])c4ccccc4)cc3)cn2c1)c1c(Cl)cccc1Cl,0.0
+CNC(=O)C[N@H+]1CC[C@H](Nc2nccc(-c3cnc4ccccn34)n2)CC1,0.0
+O=C([O-])Cn1nc2c(c(Cc3nc4cc(C(F)(F)F)ccc4s3)c1=O)CCc1ccccc1-2,0.0
+CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@@](C(=O)NCc1ccc(-c4nnn[n-]4)cc1)(C3)C2,0.0
+O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1[C@H](O)C[C@@](O)(C(=O)[O-])C[C@@H]1OC(=O)/C=C/c1ccc(O)c(O)c1,0.0
+Cc1cc(N)[nH+]c(CCNC(=O)c2ccc(C#N)cc2)c1,0.0
+CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]([NH3+])CC(C)(C)CCc1cccc2ccccc12,0.0
+Cc1cccc(-c2[nH]c(NCc3ccc(C#N)cc3)[nH+]c2-c2ccc3c(c2)OCO3)n1,0.0
+c1coc(CNc2ccc3n[nH]c(-c4nc5ccc(N6CCC([NH+]7CCCCC7)CC6)cc5[nH]4)c3c2)c1,0.0
+NC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(NC(=O)CCc4cccnc4)cc32)cn1,0.0
+CC(C)S(=O)(=O)N[C@@H]1Cc2ccc(-c3cccc(CN4CCCS4(=O)=O)c3)cc2C1,0.0
+O=S(=O)([O-])CCCSc1nc2ccccc2s1,0.0
+Nc1nccc(Nc2ccc3[nH]nc(-c4ccc5ccccc5c4)c3c2)n1,0.0
+Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21,0.0
+O=C1CC[C@]2(Cc3ccccc3)Cc3c(ccc4[nH]ncc34)C2=C1c1ccc(OCC[NH+]2CCCCC2)cc1,0.0
+OCCCC[NH+]1CCN([C@@H]2C[C@@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1,0.0
+NS(=O)(=O)c1ccccc1C(=O)[O-],0.0
+O=C(Nc1cc(-c2ccccc2)ccc1N1CC[NH2+]CC1)c1cc2ccccc2oc1=O,0.0
+Cc1ccc(C2=Nc3c(N)ncnc3NCC2)cc1NC(=O)Nc1cccc(C(F)(F)F)c1,0.0
+Cc1ccc(NC(=O)c2nc(C(F)(F)F)[nH]c2-c2ccc(F)c(F)c2)cc1Nc1ccc2ncn(C)c(=O)c2c1,0.0
+NS(=O)(=O)c1ccc(CCNc2nc(Oc3ccccc3)nc(Oc3ccccc3)n2)cc1,0.0
+COc1ccc(Cl)c(Nc2nc(-n3c[nH+]c4ccncc43)nc3c2cc(C(=O)N2CCN(C)CC2)n3C)c1,0.0
+CC[C@H]([NH3+])C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CN=[N+]=[N-])CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1,0.0
+O=P([O-])([O-])[C@H](C[C@H]1CCCC[NH2+]1)[P@@](=O)([O-])O,0.0
+O=C([O-])[C@@H](CCN1C(=O)c2ccccc2C1=O)S(=O)(=O)c1ccc(-c2nc3ccc(F)cc3[nH]2)cc1,0.0
+CCCCc1oc2ccccc2c1Cc1ccc2c(Br)c(O[C@H](Cc3ccccc3)C(=O)[O-])ccc2c1,0.0
+O=C(CCCCCNc1c2c([nH+]c3ccccc13)CCCC2)NCCc1c[nH]c2ccc(O)cc12,0.0
+O=C(c1cccc2c1CCCN2)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1,0.0
+O=C1CN(Cc2cncn2Cc2ccc(-c3ccc(C(F)(F)F)cc3)nc2)CCN1c1cccc(Cl)c1,0.0
+CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2c3ccccc3n(-c3cccc(F)c3)c(=O)c21,0.0
+Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1C(=O)Nc1cncc(Cl)c1,0.0
+Cc1cc(Nc2cc(N3CC[NH+](C)CC3)nc(/C=C/c3ccccc3)n2)[nH]n1,0.0
+O[C@]1(c2ccccc2)CC[N@H+](CCOc2ccc(Oc3nc4ccccc4o3)cc2)CC1,0.0
+C[C@@H]1c2ccc3c4ccccc4n(C)c3c2CC[N@@H+]1Cc1cnc(N)nc1N,0.0
+COc1cc(-c2ccccc2)ccc1NCc1cnc2[nH+]c(N)nc(N)c2c1C,0.0
+NC(=[NH2+])c1ccc2cc(CCc3ccc(C[NH+]4CCCC4)cc3)cc(Nc3ncccn3)c2c1,0.0
+C[C@](O)(C#Cc1cn2nc(-c3ccco3)nc2c(N)n1)c1ccccc1,0.0
+O=C(N[O-])c1cnc2cc(C(F)(F)F)ccc2c1N(Cc1cccnc1)S(=O)(=O)c1ccc(-c2ccccc2)cc1,0.0
+Cc1cnc(Nc2cc(N3CC[NH+](C)CC3)[nH+]c(N[C@@H](C)c3ccc(F)cn3)n2)s1,0.0
+NC(=[NH2+])c1ccc2oc(C(=O)N3CCN(C(=O)COc4ccc(OCC(=O)N5CCCCC5)cc4)CC3)cc2c1,0.0
+CN(CCCc1ccccc1)C(=O)c1cc2ccccc2n1C,0.0
+C[C@@H]1CN(Cc2ccc(-c3ccccc3C(=O)N3CCC(Cc4ccc(F)cc4)CC3)cc2)C[C@H](C)[NH2+]1,0.0
+O=C(c1cccc2ccccc12)N1Cc2ccccc2N(Cc2c[nH]c[nH+]2)C[C@H]1Cc1ccccc1,0.0
+NC(=O)[C@@H]1CCCC[C@@H]1NCc1cc([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c12,0.0
+CC(C)(C)C[NH2+]CCn1c(Sc2nc3cccc(Cl)c3s2)nc2c(N)ncnc21,0.0
+O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCO[C@H](CNS(=O)(=O)c1ccccc1)CCn1cc2c2ccccc21,0.0
+O=C([O-])[C@@H](CC#Cc1ccccc1)NS(=O)(=O)c1ccc(-c2ccc(-c3ccccc3)cc2)cc1,0.0
+O=c1c2cc(C#CCc3ccccc3)ccc2ncn1Cc1ccc(-c2nnn[n-]2)cc1,0.0
+O=C1NC(=O)c2c1c1c(c3[nH]c4ccc(-c5csc(CN[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)n5)cc4c23)CCC1,0.0
+O=C(N[C@@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)[O-])C3)[C@@H](CS)Cc1ccc(-c2ccccc2)cc1,0.0
+O=C(NO)c1c(F)cccc1S(=O)(=O)N1CCC(Oc2ccc(C(F)(F)F)cc2)CC1,0.0
+COc1c2c(c(O)c3ncc(F)cc13)C(=O)N(Cc1ccc(F)cc1)C2,0.0
+CC(=O)N[C@H]1[C@@H]([C@@H](O)[C@@H](O)CO)OC(C(=O)[O-])=C[C@@H]1NC(N)=[NH2+],0.0
+Nc1ncnc(Nc2ccc3c(cnn3Cc3cccc(F)c3)c2)c1/C=N/N1CCN(CCO)CC1,0.0
+CC(=O)Nc1sccc1C(=O)[O-],0.0
+CS(=O)(=O)c1ccc(CN2CCN(c3c[nH]nc3-c3cc(Cl)c(O)cc3O)CC2)cc1,0.0
+CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)[C@@H](c2ccc3ccccc3c2)CC(=O)N1,0.0
+CNC(=O)Oc1ccc2c(c1)C[N@@H+](CCCOc1ccc3c(=O)c4ccccc4oc3c1)CC2,0.0
+CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(c3[nH+]c4ccccc4n3C)CC2)cc1,0.0
+Cc1oc(-c2ccccc2)nc1CCOc1cccc(CC2=C(C(=O)[O-])CCN(c3nccc(C(F)(F)F)n3)C2)c1,0.0
+Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)Nc1ccc(S(N)(=O)=O)cc1Cl,0.0
+c1ccc(-c2ccc(N3CCc4c([nH]c5ccccc45)[C@H]3c3ccc4c(c3)CCO4)nc2)nc1,0.0
+O=S(=O)(c1ccccc1)c1ccc(Cn2c3cc(O)c(O)cc3c3ccc(O)c(O)c32)cc1,0.0
+CC(C)C[NH+]1CCN(CCc2ccc(-c3cccc(N)[nH+]3)cc2)CC1,0.0
+CS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2cnc3ccccc3c2)cc1,0.0
+O=C([O-])Cc1ccc(CNc2cccc(-c3c(Cc4ccccc4)cnc4c(Cl)cccc34)c2)cc1,0.0
+CC1(C)CCC(C)(C)c2cc([C@@H]3CCCc4oc(/C=C5/SC(=O)NC5=O)cc43)ccc21,0.0
+Nc1ncnc2c1ncn2Cc1cc(OCC2CCCCC2)cc(O)c1O,0.0
+CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)[NH3+])C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],0.0
+CCc1cc(CCc2ncc(-c3ccccc3)o2)c(=O)[nH]c1C,0.0
+COc1ccc(-c2c(C)n[nH]c2-c2cc(Br)c(O)cc2O)cc1,0.0
+NC(=[NH2+])c1cccc(C(=O)N[C@@H](C(=O)N2CCC(C(=O)c3ccccc3)CC2)c2ccccc2)c1,0.0
+Cc1cccc(COc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1,0.0
+O=C(Oc1ccc2ccccc2c1)c1cc(NCc2cc(O)ccc2O)ccc1O,0.0
+Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]4O)cc3)nc21,0.0
+NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1Nc1ccc(OCc3ccccn3)cc1CC2,0.0
+CCN1C(C)=C(C(=O)NCc2ccccc2)[C@@H](c2ccccc2Cl)C(C(=O)[O-])=C1C(=O)[O-],0.0
+COc1cc2nccc(CN3CCc4c(cccc4C(=O)Nc4nc5ccccc5s4)C3)c2cc1OC,0.0
+O=C([O-])CN1C(=O)O[C@@H](c2ccccc2)C1=O,0.0
+CC(C)OCc1ccc2c(c1)c1c3c(c4c(c1n2CCCO)Cc1ccccc1-4)C(=O)NC3,0.0
+O=C([O-])COc1cccc(-c2ccccc2-c2cc(-c3ccccc3)c(-c3ccccc3)[nH]2)c1,0.0
+O=C(OCCCc1ccccc1)[C@@H]1CCCN1C(=O)Nc1ccccc1,0.0
+CC(C)S(=O)(=O)n1c(N)nc2ccc(-c3[nH]c(-c4c(F)cccc4F)nc3-c3ccccc3)cc21,0.0
+N#C[C@]1(c2ccccc2)CC[N@H+](CCCCn2cnc3c(=O)[nH]c(Nc4ccccc4)nc32)CC1,0.0
+Cc1ccc(F)c(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)c4onc(N)c34)cc2)c1,0.0
+COc1ccc(NCc2ccc(C(=O)Nc3cc(-c4ccsc4)ccc3N)cc2)cc1OC,0.0
+Cc1ccc2nc([C@H]3CC[N@H+](Cc4ccc(-c5ncc(-c6nnn[n-]6)cc5-c5ccccc5)cc4)CC3)[nH]c2c1,0.0
+CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@]1(Cc2ccc(O)cc2)N=C[C@@H]([C@@H]2c3ccccc3C[C@H]2O)C1=O,0.0
+O=C(Cc1ccc(-c2ccccc2)cc1)Nc1n[nH]c2ccc(N3CCCS3(=O)=O)cc12,0.0
+O=C(/C=C/c1ccc2c(c1)C(=O)N([C@H](COC(=O)c1ccccc1)c1ccccc1)C2=O)NO,0.0
+O=C(NCCCn1cnc(-c2ccc(F)cc2)c1-c1ccncc1)c1ccccc1,0.0
+[NH3+]Cc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@]1(O)c2ccccc2-c2c1ccc[n+]2[O-],0.0
+Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3ccnc(N)c3c2)n1,0.0
+COc1c(O)ccc2c1C1=C(/C(=C/c3cc(F)cc4c3OCOC4)O2)[C@@H]2C(C)=CC(C)(C)N[C@H]2C=C1,0.0
+CCn1c(-c2nonc2N)nc2cnc(Oc3cccc(NC(=O)c4ccc(N(C)C)cc4)c3)cc21,0.0
+CCn1nnc2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C[NH2+]Cc3cccc(C(F)(F)F)c3)cc21,0.0
+O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccc3ccccc3c21,0.0
+O=C(CCCCC[C@H](Oc1cccc(Oc2ccccc2)c1)C(=O)Nc1ccccc1)NO,0.0
+COc1ccc(C(=O)CSc2nc([O-])c(C(C)C)c(Cc3cccc4ccccc34)n2)cc1,0.0
+N[C@@H](C(=O)N1CCN(c2ccc3[nH]ncc3c2)CC1)c1cccc(Cl)c1,0.0
+NC(=[NH2+])c1ccc(O)c(/C=C/CNC(=O)c2ccc(-c3cccc(S(N)(=O)=O)c3)cc2)c1,0.0
+COc1cc(Nc2ncc3ccn(-c4cccc(CCc5nnn[n-]5)c4)c3n2)cc(OC)c1OC,0.0
+CCc1c(C(=O)C(N)=O)c2c(OC)cccn2c1Cc1ccccc1-c1ccccc1,0.0
+O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC(O)CC1)c1cc2cc(Cl)ccc2[nH]1,0.0
+CC(C)[C@H](OC(=O)Nc1ccccc1)C(=O)N[C@H](CC(=O)[O-])C(=O)COc1cc(C(F)(F)F)nn1-c1ccccc1,0.0
+C[C@]1(C(=O)N2CCOCC2)CO[C@@H](c2nc(-c3ccc(F)cc3)c(-c3ccnc(NC4CC4)n3)[nH]2)OC1,0.0
+COc1ccccc1N1CC[NH+](CC[C@@H](O)c2csc3ccccc23)CC1,0.0
+O=C([O-])c1sccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1,0.0
+COc1ccc(C(=O)/C=C/c2ccc(OCc3ccccc3)cc2)cc1,0.0
+O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1c2c2cccc3c2n1CCCC[NH2+]C3,0.0
+C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(N2CCOCC2)c1,0.0
+Nc1ccc2[nH]c(-c3cc(CC(=O)[O-])cc(-c4cccc([N+](=O)[O-])c4)c3O)cc2[nH+]1,0.0
+C[NH+](C)CCNC(=O)c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1,0.0
+Cc1ccc(NC(=O)c2cccc(N3CCOCC3)c2)cc1Nc1ncnn2cc(C(=O)N[C@@H](C)c3ccccc3)c(C)c12,0.0
+Cc1cccc2c(=O)[nH]c(C3=C[C@@H](N4CCN(c5ccc(Cl)cc5)CC4)CC3)nc12,0.0
+CC[C@H](C)C(=O)O[C@H]1C[C@H]2[C@@H](CC[C@@H]3C[C@H](O)CC[C@@]32C)[C@@H]2CC[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@]12C,0.0
+Cc1noc(=O)c2ccc(NC(=O)[C@](O)(CC3CCCCC3)CC(C)(C)c3cc(F)ccc3O)cc12,0.0
+O=C(N[C@@H](CCCCNc1cccc2ccccc12)C(=O)[O-])OCC1c2ccccc2-c2ccccc21,0.0
+O=CN(O)CCCCCC(C(=O)Nc1ccc2ncccc2c1)C(=O)Nc1ccc2ncccc2c1,0.0
+O=C(NCc1ccccc1)c1nc(-c2cccs2)nc([O-])c1O,0.0
+CCNC(=O)N1CC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1,0.0
+O=c1c2ccccc2nc2n1CCc1c-2[nH]c2ccccc12,0.0
+NS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)CC3(CCC3)C2)cc1,0.0
+Nc1nc2[nH]c(-c3cccnc3)nc2c(=O)[nH]1,0.0
+O=C([O-])c1cc(/C=C/c2ccc(/C=C/c3cc(C(=O)[O-])c(O)c(-c4ccco4)c3)cc2)cc(-c2ccco2)c1O,0.0
+CCc1nc2ccc(OC3CCN(C(C)=[NH2+])CC3)cc2n1Cc1ccc(-c2cccc(C(N)=[NH2+])c2)cc1,0.0
+CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1,0.0
+C[C@H](O)[C@H](C(=O)[O-])N1C(=O)c2ccccc2C1=O,0.0
+COc1cccc(-c2cc3cc(C)ccc3oc2=O)c1,0.0
+O=C(NCc1cccc2ccccc12)c1cc(-c2cccnc2)nc2ccccc12,0.0
+O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,0.0
+Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@@H](O)CN1CCOCC1,0.0
+COc1ccc(-n2nc(C#C[C@@H](C)N(O)C(=O)N3CCCCC3)cc2-c2ccc(Cl)cc2)cc1,0.0
+c1nc2c(NC3CCCCC3)nc(Nc3ccc(N4CCOCC4)cc3)nc2[nH]1,0.0
+O=C([O-])c1ccc2c(c1)[C@H](SCC[N@H+]1CC[C@H](Cc3ccccc3)CC1)c1ccccc1CO2,0.0
+O=C(Nc1ccc(O)c(O)c1)c1ccc2ccc(C(=O)[O-])c(O)c2n1,0.0
+C[C@H](NC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C)c1ccccc1,0.0
+Cc1ccccc1NC(=O)c1cccnc1Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1,0.0
+O=c1oc2ccccc2n1CCCC[N@@H+]1CC[C@@H]2[C@H](C1)c1cc(F)ccc1N2c1ccc(F)cc1,0.0
+Nc1nc(-c2cccc(N3CCC(N4CCOCC4)CC3)c2)cc2nc(-c3ccco3)nn12,0.0
+CC[C@]1(CC(=O)[O-])CC[C@H](Cc2ccccc2)c2c1[nH]c1ccccc21,0.0
+Cc1cc(O)c([C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)cc1-c1ccc(/C=C/C(=O)[O-])cc1Cl,0.0
+C[C@@H]1CCCC[N@@H+]1CCCN(Cc1ccc2ccc(C(N)=[NH2+])cc2c1)C(=O)c1cccc2ccccc12,0.0
+CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=CC(=O)CC[C@]3(Cc3ccc(-c4ccncc4)cc3)C2)cc1,0.0
+O=C(NCCCC[N@@H+]1CCC[C@H]2c3cccc(O)c3CC[C@@H]21)c1ccc(-c2ccccc2)cc1,0.0
+O=C(NO)c1ccc(-c2cccc3ccccc23)cc1,0.0
+COc1cc2c(cc1OC)CN(C(=O)C1CCN(c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)CC1)CC2,0.0
+Cc1cc(C[C@H]2C[NH2+]C[C@H]2NCC[NH2+]CCc2cccc(F)c2)cc(N)[nH+]1,0.0
+Cc1ccc(NC(=O)CSc2ccccc2)c(C)c1C(=O)N[C@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C,0.0
+NC(=[NH2+])Nc1ccc(CNC(=O)N2CCN(C(=O)NC3CCC(c4ccccc4)(c4ccccc4)CC3)CC2)cc1,0.0
+Nc1[nH+]c(NC[C@H]2CCC[N@H+]2Cc2ccc3ccccc3n2)nc2nc(-c3ccco3)nn12,0.0
+COc1ccc2c(c1)CC[C@H]1C[N@H+](CC[C@H]3CC[C@H](NC(=O)c4ccnc5ccccc45)CC3)CCN21,0.0
+CC(C)c1ccc(Oc2nc(Oc3cccc(C(N)=[NH2+])c3)c(F)c(N[C@H](C)CCc3ccccc3)c2F)c(C(=O)[O-])c1,0.0
+COc1ccc(S(=O)(=O)N(C)c2c(CN3CC[NH+](C)CC3)cc(-c3ccc4ccccc4c3)cc2C(=O)NO)cc1,0.0
+Nc1[nH]c2cc3c(cc2[nH+]1)[C@H](Sc1ccc(S(=O)(=O)c2ccccc2)cc1)CCC3,0.0
+CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+][C@@]1(c2cccc(C(C)(C)C)c2)CC[C@H](Nc2cccc[nH+]2)NC1,0.0
+CC1(C)CCC(C)(C)c2cc([C@]3(c4ccc(C(=O)[O-])cc4)OCCS3)ccc21,0.0
+Cc1cc(OCc2nc(-c3ccc(N4CCOCC4)cc3)c(-c3ccc(-c4ccccc4)cc3)s2)ccc1OCC(=O)[O-],0.0
+O=C(CCCN1CCOCC1)Nc1ccc2c(c1)Cc1c-2[nH]c(=O)c2ccccc12,0.0
+Cc1[nH]cnc1/C=C/CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C(c1ccccc1)c1ccccc1,0.0
+CC(=O)C(=O)N1CCC(c2cc(-c3ccnc(N[C@@H](C)c4ccccc4)n3)c(-c3cccc(C(F)(F)F)c3)nn2)CC1,0.0
+Cn1c2ccccc2c2c3c(c4c5ccccc5n(C[C@@H](O)CO)c4c21)C(=O)NC3=O,0.0
+Cc1nn(-c2cc(Cl)cc(CCC(=O)[O-])c2)c2cc(N[C@@H](C)c3ccccc3)ncc12,0.0
+C[NH+]1CCN(C(=O)COc2ccc3c(-c4c(-c5ccccn5)nn5c4CCC5)ccnc3c2)CC1,0.0
+CC1(C)CC(NC(=O)c2cccc(-c3cc4nccc(Nc5cccc(O)c5)n4n3)c2)CC(C)(C)N1O,0.0
+COc1cccc(N2C(=O)N(Cc3ccccc3F)[C@]3(CC[N@@H+](Cc4ccc(-n5ccnc5)cc4)CC3)C2=O)c1,0.0
+O=C(NCc1ccc(S(=O)(=O)N2CCC(n3nnc4ccccc43)CC2)s1)c1ccc(Cl)cc1,0.0
+Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@@](=O)([O-])O[C@H]3[C@H]2OC(=O)c2ccc(C(=O)c3ccccc3)cc2)c(=O)[nH]1,0.0
+CC[C@@H](NC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccc(-c2ccccc2C(=O)[O-])cc1)c1ccccc1,0.0
+O=c1c2cc(Cc3ccccc3)ccc2oc2ccc(O)c(O)c12,0.0
+Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)N2CCN(CC(=O)Nc3cccc4c3CNC4=O)CC2)[C@@H](O)[C@H]1O,0.0
+O=C([O-])CC[C@@H](CSc1ccc(Cc2ccccc2)cc1)NC(=O)CCCCCCc1ccccc1,0.0
+Cc1nc(S(=O)(=O)Cc2ccccc2)nc(-c2ccc(O)cc2O)c1C(=O)Nc1cccc([N+](=O)[O-])c1,0.0
+O=C(NO)[C@H]1CN(C(=O)C2CC2)CC[C@@H]1C(=O)Nc1ccc(COc2cc[nH+]c3ccccc23)cc1,0.0
+CC(C)(C)c1cc(NC(=O)c2cccc(Oc3cccc4[nH]c(=O)[nH]c34)c2)n(-c2ccccc2)n1,0.0
+CC(C)C[C@H](C=O)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1,0.0
+O=C(C[C@H]1Sc2ccccc2NC1=O)NOCc1ccccc1,0.0
+O=C([O-])c1cccc2c3c(n(Cc4ccccc4C(F)(F)F)c12)CCCCC3,0.0
+CN(c1ccccc1CNc1nc(Nc2ccc(S(C)(=O)=O)cc2)ncc1C(F)(F)F)S(C)(=O)=O,0.0
+Nc1nc(=O)c2[nH]cc(Cc3ccccn3)c2[nH]1,0.0
+O=C(/C=C/c1ccccc1)NCCCC[NH+]1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1,0.0
+O=C([C@@H]1C[NH2+][C@H](C(=O)N2CCCC2)C1)N1CCN(c2nc(-c3ccccc3)ns2)CC1,0.0
+O=C(Cc1ccc(-c2csc(NC(=O)Cc3ccccc3)n2)s1)NO,0.0
+CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(COc3ccc4c(c3)CCCC4=O)cc2)cc1)C(=O)[O-],0.0
+O=P([O-])([O-])[C@H](CNc1cc[nH+]cc1)[P@@](=O)([O-])O,0.0
+C[NH2+][C@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C1CCCCC1,0.0
+O=C1NC(=O)[C@@H](Cc2ccc(N3CCC([NH2+]C[C@H](O)c4ccc(O)c(NS(=O)(=O)c5ccccc5)c4)CC3)cc2)S1,0.0
+O=C(CN1Cc2c(cccc2C(F)(F)F)NC1=O)NO,0.0
+C[C@H](Nc1cc(-c2ccoc2)nc(-n2cnc3ccc(C#N)cc32)n1)c1ccccc1,0.0
+CCCC[C@H](CC(=O)NO)[S@](=O)c1ccc2ccccc2c1,0.0
+[NH3+][C@H]1CN(CCc2cccc(C(=O)[O-])c2)C(=O)C[C@@H]1c1cc(F)c(F)cc1F,0.0
+Nc1nc2c(c(=O)[nH]1)C[C@@H](CNc1ccc(C(=O)N[C@H](CCS(=O)(=O)[O-])C(=O)[O-])cc1)CN2,0.0
+CN(C)c1ccc(NC(=O)c2cc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)ccn2)cc1,0.0
+C[C@H](Cc1ccc2[nH]c(C(=O)NCc3nccs3)cc2c1)[NH2+]C[C@H](O)c1ccc(O)c(CO)c1,0.0
+O=C(/C=C/c1ccc(Sc2ccccc2CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c(Cl)c1)N1CCOCC1,0.0
+Cc1cccc(-c2nc(-c3ccc(S(C)(=O)=O)cc3)sc2-c2ccnc(NC(=O)c3ccccc3)c2)c1,0.0
+C[C@@H]1CN(c2ccc(C#N)c(C(F)(F)F)c2)[C@@H](C)CN1C(=O)Nc1ccc(F)cc1F,0.0
+Cc1cc(Oc2ccnc(Nc3ccccc3N3CCOCC3)c2)c(-c2ccccn2)nc1C,0.0
+C[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1c(Cl)cc(Cl)cc1Cl,0.0
+Cc1nn(-c2ccc3onc(N)c3c2)c2c(=O)n(-c3ccc(-c4ccccc4C[N@@H+]4CC[C@@H](O)C4)cc3)c(C)nc12,0.0
+COc1cc(Cc2nn([C@H]3CC[C@H](N4CC[NH+](C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)[C@@H]1C[C@H]1c1ccccc1,0.0
+CCc1cccc(-c2c(-c3ccc4nccnc4c3)n(C)n(C)c2=O)c1,0.0
+CNC(=O)Nc1ccc2c(c1)[C@@H](CC(=O)[O-])c1c-2[nH]c(=O)c2nccn12,0.0
+C/[N+]([O-])=C1\C(C(=O)NC2CC2)=C(c2ccccc2)c2ccc(OCCN3CCOCC3)cc21,0.0
+Cc1c(Cc2ccc(F)c(C(=O)N3CCN(C(=O)[C@]4(Cc5ccc(F)cc5)CCC[NH2+]4)CC3)c2)n[nH]c(=O)c1C,0.0
+O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1ccccc1-c1csnn1,0.0
+Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N(Cc1ccccc1)NC(=O)c1cccc(O)c1C,0.0
+CC1=NN(Cc2ccccc2)C(=O)[C@H]2N=C(C)n3nc(-c4ccccc4)cc3[C@H]12,0.0
+CC(C)N(Cc1cccc2c1OC(C)(C)C=C2)C(=O)c1ccc(-c2ccccc2)cc1,0.0
+C/C(=C\Cn1oc(=O)nc1[O-])c1cccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)oc2-c2ccccc2)c1,0.0
+COc1cc(-c2cnc3cccc(-c4ccc(CC(=O)N5CCS(=O)(=O)CC5)cc4)c3n2)cc(OC)c1OC,0.0
+Nc1ncc(-c2cnn(C3CCN(C(=O)c4ccccc4)CC3)c2)cc1-c1nc2ccccc2o1,0.0
+CN(Cc1cccc2c1CCCC2)c1ccc2[nH+]c(N)nc(N)c2c1,0.0
+CC(=O)N1CCN(S(=O)(=O)c2ccc(OCc3ccnc4ccccc34)cc2)[C@@H](C(=O)NO)[C@@H]1C,0.0
+Cc1cc2ncc(C(=O)N3CCC([C@H]([NH3+])Cc4cc(F)c(F)cc4F)CC3)c(C)n2n1,0.0
+Cc1oc(C(C)(C)C)cc1C(=O)C(=O)Nc1ccc(-c2ccc(CN3CCOCC3)nc2)c2ccccc12,0.0
+CCCc1c(OCCCOc2ccc3c(ccn3CC(=O)[O-])c2)ccc2c(-c3ccccc3)noc12,0.0
+N#Cc1cc2[nH]c(=O)c([O-])nc2cc1[N+](=O)[O-],0.0
+O=C([O-])[C@@H]1C[C@@H](C2CCCCC2)CN1C(=O)C[P@@](=O)([O-])CCCCc1ccccc1,0.0
+O=C1c2cccn2[C@@]2(CC([O-])=NC2=O)C(=O)N1CCc1ccccc1,0.0
+O=C(/C=C/c1ccc(CNC(=O)c2ccc(N3CCN(Cc4cccnc4)CC3)cc2)cc1)NO,0.0
+O=C([O-])Nc1cc(Cl)c(-c2cccc3c(-c4ccccc4)c(O)ccc23)c(Cl)c1,0.0
+O=C(COc1ccc2c(c1)CN(C(=O)OCc1ccccc1)[C@H](C(=O)NCCc1ccccc1)C2)NO,0.0
+O=C([O-])CN1C(=O)[C@@H]([NH2+][C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)[O-])CCc2ccccc21,0.0
+CCOC(=O)N1CCN(C[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)C(=O)C2=[NH+]CC(C)(C)CN23)CC1,0.0
+C[C@@H](Oc1cc(-n2cnc3cc(-c4cc[nH+]c(N5CCOCC5)c4)ccc32)sc1C(N)=O)c1ccccc1C(F)(F)F,0.0
+O=C(Nc1ccc2[nH]nc(-c3cc4ccccc4s3)c2c1)[C@@H]1CCOC1,0.0
+NS(=O)(=O)c1ccc(NC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)[O-])c2)cc1,0.0
+Cc1nnc(-c2ccc(-c3cc(NC(=O)c4ccc(CN5CC[NH+](C)CC5)cc4)ccc3C)c(C)c2)o1,0.0
+N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)NC(=O)[C@@H](Cc1ccccc1)NCc1c[nH+]cn1C2,0.0
+Nc1cccc(CN2C(=O)N(Cc3ccc4[nH+][nH]c(N)c4c3)[C@H](CCc3ccccc3)[C@@H](O)[C@H]2Cc2ccccc2)c1,0.0
+Cc1cc(SCc2cnc3c(c2)C(=O)Nc2c(C)cc(Cl)nc2N3C2CC2)cc(C)n1,0.0
+COc1ccc(-c2cc(-c3cccnc3)c(-c3ccc(S(C)(=O)=O)cc3)c(=O)o2)cc1,0.0
+O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1[nH]c3cc(CCCC[NH+]4CCCC4)c(O)cc3c21,0.0
+C[C@H](Cc1ccc(Oc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)cc1)[NH2+]C[C@@H](O)c1cc(O)cc(O)c1,0.0
+O=c1oc2c(c(O)c1[C@@H](c1cccc(NS(=O)(=O)c3ccc4ccccc4c3)c1)C1CC1)CCCCCC2,0.0
+C#CCN(Cc1ccc2nc(-c3ccccc3)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,0.0
+O=C([O-])C(=O)Nc1cc(Cl)c(Oc2ccc(O)c(C(=O)c3ccc(F)cc3)c2)c(Cl)c1,0.0
+Cc1cc2c(cc1Cc1ccc(C(=O)[O-])c([N+](=O)[O-])c1)C(C)(C)CCC2(C)C,0.0
+O=C([O-])C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)[O-])c2)nc1)C(=O)c1nc2ccccc2o1,0.0
+O=S(=O)(Nc1ccc2c(c1)CCN(Cc1cc[nH]n1)CC2)c1ccc(-c2ccccc2)cc1,0.0
+O=C(Nc1ccc(-c2cccc3cccnc23)cc1C(=O)[O-])c1ccc(Cl)cc1Cl,0.0
+CN1C(=[NH2+])N[C@@](c2cccc(NC(=O)c3ccc4c(c3)OCO4)c2)(C2CCCCC2)C1=O,0.0
+c1ccc(Cc2ccc(OCC[N@H+]3CC[C@H](c4nnn[n-]4)CC3)cc2)cc1,0.0
+O=C1C([O-])=C(Cc2ccc(OCc3ccccc3F)cc2)C(=O)c2ccccc21,0.0
+CC1(C)CCC[NH2+][C@@H]1c1ccc(O)c(C(=O)c2ccc(C(=O)N[C@@H]3CCC[NH2+]C[C@H]3NC(=O)c3ccncc3)cc2)c1F,0.0
+C[NH+]1CCN(c2ccc3nc(-c4c(N)c5cc(C(=O)NCc6ccccc6)ccc5[nH]c4=O)[nH]c3c2)CC1,0.0
+Cn1c[nH+]cc1[C@](N)(c1ccc(Cl)cc1)c1cc2c3c(c1)c(-c1cccc(Cl)c1)cc(=O)n3CCO2,0.0
+O=c1ccc(S(=O)(=O)c2oc3ccccc3c2-c2ccccc2)n[nH]1,0.0
+O=C(CN1/C(=C(\[O-])c2ccccc2)C(=O)c2ccccc2S1(=O)=O)c1ccc([N+](=O)[O-])cc1,0.0
+c1ccc(Cc2ccc([C@H]3C[C@H]([NH+]4CCCC4)C3)cc2)cc1,0.0
+NC(=O)c1cc(C(=O)N2CCC(c3cc(C[NH3+])ccc3F)CC2)cc(-c2nc(-c3cccs3)no2)c1,0.0
+CN(Cc1ccc(-c2[nH]nc3c2Cc2ccc(CN4CC[NH+](C)CC4)cc2-3)s1)C(=O)Nc1cccc(C(F)(F)F)c1,0.0
+C[C@]12CN(S(=O)(=O)c3ccccn3)C[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12,0.0
+C[NH+]1CCN(c2ccc(Nc3ncc4c(n3)N3CCC(=O)N3C(c3cc(O)ccc3Cl)=C4)cc2)CC1,0.0
+COc1ccccc1COCCCOc1ccc(C2=C(C(=O)N(C)CCc3ccccc3)[C@H]3CN(C(C)=O)C[C@@H](C2)N3)cc1,0.0
+CCC(=O)c1cccc(Nc2ccc3c(c2)/C(=C/Nc2ccc(N4CC[NH+](C)CC4)cc2)C(=O)NC3=O)c1,0.0
+Nc1nc(N)c2c(CSc3ccc4ccccc4c3)coc2[nH+]1,0.0
+NC(=O)Nc1ccc2c(c1)/C(=C/c1cc(C(=O)NCCc3ccncc3)c[nH]1)C(=O)N2,0.0
+[NH3+][C@H]1CN(c2cc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)ncn2)C[C@H]1c1cc(F)c(F)cc1F,0.0
+[H]/N=C(/N)[N-]C1=NC(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)N1C,0.0
+O=C([O-])COc1ccc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)cc1C1CCCC1,0.0
+O=c1cc(-c2ccccc2)c2ccc(O)cc2o1,0.0
+O=C(CCn1c2ccccc2c2c3c(c4c5ccccc5[nH]c4c21)C(=O)NC3)NC[C@@H]1CCOC1,0.0
+CC(=O)N[C@@H]1[C@@H]([NH3+])CC(C(=O)[O-])=C[C@H]1OCCCc1ccc(-c2ccccc2)cc1,0.0
+CCO[C@@H](Cc1ccc(OCC=C(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)cc1)C(=O)[O-],0.0
+NC(=[NH2+])Nc1ccc(C[C@@H](NC(=O)c2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1,0.0
+COc1cc(Nc2nc3c(c[nH+]2)CCN3c2ccccn2)cc(OC)c1OC,0.0
+NC(=[NH2+])c1ccc2[nH]c(-c3cccc(Oc4ccccc4)c3O)cc2c1,0.0
+O=C1N(CC2CC2)[C@H](Cc2ccc3ccccc3c2)[C@H](O)[C@@H](O)[C@@H](Cc2ccc3ccccc3c2)N1CC1CC1,0.0
+C[C@H](Nc1cc(-c2sc([C@]3(O)CC[N@@H+](C)CC3)nc2-c2ccc(F)cc2)ccn1)c1ccccc1,0.0
+c1ccc(C[N@H+]2CC[C@H](Oc3ccc4[nH]ncc4c3)CC2)cc1,0.0
+CC(C)c1cc(CCC[NH2+]Cc2cccc(/N=C(/N)c3cccs3)c2)cc(C(C)C)c1O,0.0
+O=C1CS[C@H](c2ccc(OCc3ccccc3)cc2)CN1,0.0
+COc1cc(Nc2ncc3c(C)nc(-c4cccc(C(=O)c5ccccc5)c4)n3n2)cc(OC)c1OC,0.0
+Cc1cccc(-c2nc(C(C)C)[nH]c2-c2ccnc(-c3ccc(C(=O)NC4CCOCC4)cc3)c2)n1,0.0
+O=C(N[C@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)CCC(=O)N1CCC[C@H]1C(=O)[O-])c1ccccc1,0.0
+Nc1nc2c(c(=O)[nH]1)N=C(Cc1ccccc1)C2,0.0
+CCn1c(=O)c2c(c3cc(-c4cc(/C=C/C(=O)[O-])ccc4OC(F)(F)F)ccc31)CCC2,0.0
+Cc1ccc(NC(=O)c2cccc(N(C)C)c2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1,0.0
+CC(/C=C/CC1(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)CC1)=C\C(=O)[O-],0.0
+CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CNC(=O)c2ccc(Cl)cc2)C(=O)[O-])cc1,0.0
+NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2ccc(NC(=O)c3c(F)c(F)cc(F)c3F)cc2)cc1,0.0
+CC(=O)O[C@@H](C(=O)Nc1cccc2c1C(=O)C(=O)NC2=O)c1ccccc1,0.0
+Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C(=O)c4cccnc4)CC34C(=O)NC(=O)NC4=O)cc2)c2ccccc2n1,0.0
+O=C([O-])CN(C(=O)c1ccc(NC(=O)c2ccccc2)cc1)c1ccccc1,0.0
+O=C1N[C@H](c2ccc(O)cc2F)c2c[nH]c3nccc(c23)-c2ccccc21,0.0
+Cn1c(-c2ccccc2-c2cccc(NCC(=O)[O-])c2)nc(-c2ccccc2)c1-c1ccccc1,0.0
+O=C([O-])C[C@H](O)C[C@H](O)COc1c(Cl)cc(Cl)cc1C(c1ccc(F)cc1)c1ccc(F)cc1,0.0
+COC[C@H](O)COc1ccc(OCc2cccc(C(F)(F)F)c2)cc1C(C)=O,0.0
+Cc1ccccc1Cn1c(C)c(C(=O)C(N)=O)c2c(OCC(=O)[O-])cccc21,0.0
+Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCCc1ccc(OC(C)(C)C(=O)[O-])cc1,0.0
+C[C@H](CO)/[NH+]=C(\N)c1c(Nc2ccc(C(=O)c3ccccc3)cc2)s[nH]c1=O,0.0
+Cc1ccc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2C)C3)cn1,0.0
+CCc1c[nH]c2ncnc(N3CC[C@]([NH3+])(CNC(=O)c4ccc(F)cc4F)C3)c12,0.0
+O=[N+]([O-])c1cc(O)c([O-])c([N+](=O)[O-])c1,0.0
+Nc1nc2c(ncn2Cc2ccccc2/C=C/[P@@](=O)([O-])O)c(=O)[nH]1,0.0
+CCc1[nH+]c(N)nc(N)c1-c1ccc(N(C)Cc2ccc(C3=NC(C)(C)CO3)cc2)c([N+](=O)[O-])c1,0.0
+NC(=O)c1cc(C(=O)N2CCc3cc(N4CCCCC4=O)ccc32)n(-c2ccc3onc(N)c3c2)n1,0.0
+COC(=O)c1sccc1S(=O)(=O)[N-]c1ccc(Cl)c(Cl)c1,0.0
+Cc1ccoc1C(=O)Nc1ccccc1C(=O)[O-],0.0
+CC1(C)OC(=O)Nc2ccc(-c3ccc(F)c(Cl)c3)cc21,0.0
+NC(=[NH2+])c1ccc2cc([C@@H]3C[C@@H]3c3ccc4c(c3)C(C3CCCCC3)=NCC4)ccc2c1,0.0
+Cc1[nH+]cc(CO)c(CNc2nc(NCc3c(CO)c[nH+]c(C)c3[O-])nc(Nc3ccc(S(N)(=O)=O)cc3)n2)c1[O-],0.0
+NS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(NC3CCCCC3)n2)cc1,0.0
+O=C([O-])Cc1nn(Cc2nc(-c3ccccc3)cs2)c(=O)c2ccccc12,0.0
+O=C(CSc1nnnn1-c1cccc2ccccc12)Nc1ccccc1[N+](=O)[O-],0.0
+O=c1[nH]c(CCC[N@@H+]2CCC3=C(CCc4ccccc43)C2)nc2ccccc12,0.0
+NS(=O)(=O)c1ccc(C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)OCc2ccccc2)c2ccccc2)cc1,0.0
+O=C(NCCCCCC[N@@H+]1CCc2c(c3cc(F)ccc3n2-c2ccc(F)cc2)C1)c1ccccc1,0.0
+Cn1cc(C2=C(c3cn([C@H]4CC[N@H+](Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21,0.0
+CC(C)c1nc(Nc2nsc(-c3ccccc3)n2)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-],0.0
+NC(=O)c1sc(-c2cnn3ccccc23)cc1OCc1ccccc1C(F)(F)F,0.0
+c1ccc(COCCCOc2ccc([C@H]3[C@H](Cn4cncn4)C[NH2+]C[C@@H]3OCc3ccc4ccccc4c3)cc2)cc1,0.0
+Nc1ncnc2nc(-c3ccc(C[N@H+]4CC[C@H](n5cnc6c(N)ncnc65)CC4)cc3)c(-c3ccccc3)cc12,0.0
+O=C(NCC[NH2+]C[C@H](O)COc1cccc2ccccc12)c1ccc(-n2ccnc2)cc1,0.0
+O=C([O-])c1ccc2c(c1)C(=O)N([C@@H](Cc1cn[nH]n1)Cc1cccc3ccccc13)C2=O,0.0
+NC(=O)[C@@H]1CCC[N@H+]1Cc1cc(=O)oc2cc(OCc3ccccc3)ccc12,0.0
+O=C1c2ccccc2-c2nnc(-c3ccc(C(F)(F)F)cc3)cc21,0.0
+Cc1cc(C)c2nc(-c3ccncc3)cc(C(=O)Nc3ccc4ccccc4c3)c2c1,0.0
+Oc1ccc(-c2nn3c(C(F)(F)F)cc(C(F)(F)F)nc3c2-c2ccc(OCC[NH+]3CCCCC3)cc2)cc1,0.0
+O=C([O-])CCCn1c2ccccc2c2ccccc21,0.0
+O=P([O-])([O-])[C@H](Nc1ccc(Cl)cn1)[P@@](=O)([O-])O,0.0
+O=P([O-])([O-])[C@@](F)(Cc1cccnc1)[P@@](=O)([O-])O,0.0
+O=P([O-])([O-])[C@H](CSc1ncc[nH]1)[P@@](=O)([O-])O,0.0
+O=C(/C=C/c1ccc(C[N@H+]2CCc3c([nH]c4ccccc34)C2)cc1)NO,0.0
+C[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]2[C@@H](OCc2ccc(F)cc2)C1,0.0
+CC(=O)C1=NN(c2cc(F)ccc2F)C[C@]1(CCC[N@@H+](C)Cc1cc(C)no1)c1ccccc1,0.0
+COc1cccc(CCC(=O)N2CCCN(C(=O)c3cccc(Cc4n[nH]c(=O)c5ccccc45)c3)CC2)c1,0.0
+Fc1ccc(-c2[nH]c(-c3ccc(-n4ccnc4)cc3)c3c2CCCC3)cc1,0.0
+O=C([O-])[C@H](Oc1ccc(-c2ccc(-c3c(Cc4ccc(O)cc4O)sc4ccccc34)cc2)cc1)c1ccccc1,0.0
+Cc1cccc(C)c1-c1cc(C)c2nc(Nc3cccc(OC[C@H](C)N4CC[NH+](C)CC4)c3)nnc2c1,0.0
+NC(=[NH2+])NCCC[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CCc2ccccc2)NC(=O)CCCCCCCNC(=O)C1=O,0.0
+CC(C)CNC(=O)c1ccc(-c2ccc(-c3ccccc3)cc2C(=O)Nc2ccc(C(N)=[NH2+])cc2)c(C(=O)[O-])c1,0.0
+Cc1ccc(C[N@@H+]2CCc3cc(NC(=O)c4ccc5cc(C(N)=[NH2+])ccc5c4)ccc3C2)cc1,0.0
+COc1cc2[nH+]ccc(Oc3ccc4c(NC(=O)c5cccc(C(F)(F)F)c5)nn(C)c4c3)c2cc1OC,0.0
+CN1CC[NH+]=C1c1cccc(Oc2nc(Oc3cc(C(N)=[NH2+])ccc3O)c(F)c(O[C@H]3CC[N@H+](CC(=O)[O-])CC3)c2F)c1,0.0
+Cc1nc2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc2c2c1C(=O)N(c1c(C)nn(C)c1C)C2=O,0.0
+CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(-c3n[nH]c(=O)[nH]3)c2)c(F)c1,0.0
+CC[C@@H](C)CNC(=O)[C@@H](C[C@@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](C(=O)COc1ccccc1)[C@@H](O)C(=O)[O-])C(C)C,0.0
+NC(=[NH2+])c1ccc2c(c1)[C@H](CC(=O)Nc1ccc(-c3ccccc3S(N)(=O)=O)cc1)CN2,0.0
+O=C(c1ccc(-c2cccnc2)o1)N1Cc2c([nH]c3ccccc3c2=O)[C@H]1c1ccc2c(c1)OCO2,0.0
+COc1cccc(Cn2c(=O)n(C3CCN(C(=O)[C@H]4CC[N@H+](Cc5ccncc5)CC4)CC3)c3ccccc32)c1,0.0
+CC(C)(C)c1ccc(C[C@@H]2CCCc3c2nn(-c2ccc(F)cc2)c3/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])cc1,0.0
+Cc1cc(SCc2cc(-c3ccc(C(F)(F)F)cc3)cc(-c3ccc(C(F)(F)F)cc3)c2)ccc1OCC(=O)[O-],0.0
+O=C(C[N@@H+]1CCCN(Cc2ccc(C(=O)[O-])cc2)CC1)Nc1ccc(Oc2ccccc2)cc1,0.0
+NC(=[NH2+])c1ccc2nc(-c3cc(Cl)cc(-c4cccc(N)c4)c3O)[nH]c2c1,0.0
+O=C([O-])[C@@H]1Cc2ccccc2CN1S(=O)(=O)CCc1ccc(-c2ccc(Cl)cc2)cc1,0.0
+NC(=[NH2+])c1cccc(CN(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCC2)c1,0.0
+COc1ccc(-c2nc(NCc3ccccc3)sc2-c2ccc(S(N)(=O)=O)cc2)cc1F,0.0
+CC1=CC(C)(C)Nc2ccc3c(c21)COc1ccc(-c2ccccc2)cc1-3,0.0
+O=C(NO)[C@@H](CCN1C(=O)c2ccccc2C1=O)COc1ccc(-c2ccccc2)cc1,0.0
+CN(C[C@@H]1CCc2[nH+]c(N)nc(N)c2C1)c1cccc2ccccc12,0.0
+C[C@@H]1CC[C@H]([C@@H](O)C(F)(F)F)N1c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1,0.0
+c1ccc(CNc2nc(Nc3ccncc3)nc(N3CC[NH2+]CC3)n2)cc1,0.0
+Cc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc2ccccc2c1,0.0
+NS(=O)(=O)c1cccc2c1c([N+](=O)[O-])cc1[nH]c(=O)c(=O)[nH]c12,0.0
+O=c1[nH]cnc2c([C@H]3O[C@H](CCl)[C@@H](O)[C@H]3O)c[nH]c12,0.0
+CCc1c(NC(=O)OCc2ccccc2)cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c12,0.0
+CC(C)(C(=O)[O-])c1cc(-c2cccc(CNC(=O)[C@@H](O)Cc3ccccc3)c2)c(O)c(-c2cc3c(N)[nH+]ccc3[nH]2)c1,0.0
+Cc1cc(-c2cccc3[nH]ccc23)cc2nnc(Nc3ccc(S(=O)(=O)NCC[NH+]4CCCC4)cc3)nc12,0.0
+NC(=[NH2+])N1CCC(CC(=O)[C@@H]2Cc3cccc4c3N2C(=O)[C@@H](NS(=O)(=O)c2ccc3c(c2)CCO3)CC4)CC1,0.0
+Nc1ncnc(Nc2ccc(OCc3ccccc3)c(Cl)c2)c1-c1nnc(CCN2CCOCC2)o1,0.0
+CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)C3c4ccccc4S(=O)(=O)c4ccccc43)O2)c(=O)[nH]c1=O,0.0
+CS(=O)(=O)[N-]c1ccc(-c2ccnc(Nc3ccc(N4CCC(O)CC4)cc3)n2)cc1,0.0
+CCOc1c(-c2noc3ccc(/C(C)=C/C(=O)[O-])cc23)cc(C(C)C)cc1C(C)C,0.0
+c1ccc(-c2noc(C[NH+]3CCCCC3)c2-c2ccnc(NC3CCCCC3)n2)cc1,0.0
+OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc5ccccc45)nc(NC4CCCC4)nc32)[C@H](O)[C@@H]1O,0.0
+Cc1c[nH]c2cccc(OC[C@@H](O)CN3CCN(C(c4ccccc4)c4ccccc4)CC3)c12,0.0
+[NH3+][C@H]1CC(C(=O)N2CCn3c(nnc3C(F)(F)F)C2)=CC[C@@H]1c1cc(F)c(F)c(F)c1,0.0
+Cc1cc(C)c2c(c1)-c1ccccc1/C2=C\[C@@H]1C[C@@H](O)CC(=O)O1,0.0
+C[C@H](CCC(=O)NCCc1ccc(S(N)(=O)=O)cc1)[C@H]1CC[C@H]2[C@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C,0.0
+C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(-c4cnc5ccccc5c4)cc3)C[C@]2(C)[C@H]1C(=O)C1CC1,0.0
+C=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@](C)(O)c1ccccc1)C(=O)NCCC(C)C,0.0
+O=C(NC[C@H]1CC[C@H](C(=O)NO)CC1)c1ccc(-c2ccccc2)cc1,0.0
+Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)ncn2)ccc1F,0.0
+CC(C)C[C@H]1CC(=O)NC(C)(C)C(=O)N[C@@H](CCCCCC(=O)[O-])C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1,0.0
+COc1c(O)c(Cc2ccccc2)c2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O,0.0
+COc1cc2c(c(OC)c1)[C@@H]1[C@@H]3CCC[C@H](C(=O)N1CC2)N3C(=O)[C@@H](O)c1ccc(Cl)cc1,0.0
+COc1cc([C@@H](Nc2ccc(C(N)=[NH2+])cc2)C(=O)N[C@H](C(=O)[O-])c2ccccc2)ccc1OCc1ccccc1,0.0
+O=C(Nc1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)c1ccc(-c2ccsc2)s1,0.0
+c1ccc(-c2ccc(COc3ccc4c(c3)CC[C@@H](CC[NH+]3CCCCC3)C4)cc2)cc1,0.0
+O=C(NC(=S)NCC[C@H]1CC[N@H+](Cc2ccccc2)CC1)c1ccc2c(=O)c3ccccc3oc2c1,0.0
+O=C([O-])Cc1cccc2c1Cc1c-2[nH]c(=O)c2nc(-c3ccc(C(=O)[O-])cc3)cn12,0.0
+O=C1N[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(-c2cc[nH]n2)c1,0.0
+O=C(Nc1nccs1)c1c([O-])n2c3c(cccc13)Sc1ccccc1-2,0.0
+CCc1[nH+]c(N)nc(N)c1-c1ccc(Cl)c(/N=N\N(CCOC(=O)c2ccccc2)Cc2ccccc2)c1,0.0
+Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1,0.0
+Cc1cccc(C)c1OC(=O)N(c1cccc(-c2ccccc2)c1)c1ccnc(Nc2ccc(N3CC[NH+](C)CC3)cc2)n1,0.0
+NC(=[NH2+])N1CCC[C@@H](C[C@H]2C(=O)N(C(=O)N3CCN(C(=O)NCCCCc4ccccc4)CC3)[C@@H]2C(=O)[O-])C1,0.0
+C[C@@H]([NH2+]C[C@H](O)c1ccc([O-])c2[nH]c(=O)sc12)c1ccc2ccccc2c1,0.0
+CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)c1ccc(N2CCN(CC[NH+]3CCCC3)CC2)c(F)c1,0.0
+Cc1cccc(NC(=O)Nc2ccc(-c3ccc(OCCN4CCCC4=O)c4[nH+][nH]c(N)c34)cc2)c1,0.0
+Cc1ccc(C(=O)Nc2cc(-n3ccnc3)cc(C(F)(F)F)c2)cc1/C=C/n1cnc2c(NC3CC3)ncnc21,0.0
+O=c1[nH]c2cc(CN3CCC(c4ccccc4)CC3)c([N+](=O)[O-])cc2[nH]c1=O,0.0
+C[NH+]1CCN(c2ccc3onc(-c4cc(Cl)c(O)cc4O)c3c2)CC1,0.0
+Cc1cccc(CC[C@H]([C@H](C)O)n2cnc3c(N)ncnc32)c1,0.0
+C[C@@H]1CCC=C(C[C@H](N)C(=O)[O-])c2c1o[nH]c2=O,0.0
+Cc1ccc(F)c(C(=O)Nc2ccc(Oc3ncnn4cc(OCCN5CCOCC5)c(C)c34)c(F)c2)c1,0.0
+O=C([O-])c1ccc(-c2ccc(Cc3c(-c4ccc(O)cc4)oc4ccccc4c3=O)cc2)cc1O,0.0
+CN(C)[C@H](c1ccccc1)c1nc(=O)c(O)c(C(=O)NCc2ccc(F)cc2)[nH]1,0.0
+CCN1c2ncccc2C(=O)Nc2c(COc3ccccc3)cc(-c3cccc(OC)c3)nc21,0.0
+C[C@@H]1CCN(C(=O)[C@H](CC(=O)NC[C@@H]2CCCN(C(N)=[NH2+])C2)NS(=O)(=O)c2ccc3ccccc3c2)[C@@H](C(=O)[O-])C1,0.0
+O=C1NC(=O)[C@@]2(CN(Cc3nc4ccccc4s3)c3ccc(Cl)cc32)N1,0.0
+Cn1ccc(Nc2ncnc3ccc(Oc4ncccc4CO)cc23)n1,0.0
+C[C@H](Cc1ccc(NC(=O)Cc2[nH+]ccn2Cc2ccccc2)cc1)[NH2+]C[C@H](O)COc1ccccc1,0.0
+Cc1ccc(S(=O)(=O)Nc2cc(C(=O)[O-])c(C)s2)cc1,0.0
+COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)[O-])[C@H]3CC[C@H](N(Cc4ccccc4)C(C)=O)CC3)cc2)cc1,0.0
+O=C1CN2CCc3cncn3Cc3ccc(-c4ccc(C(F)(F)F)cc4)c(c3)Oc3ccc4cccc(c4c3)N1CC2,0.0
+COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCc4ccccn4)C(=O)N23)cc1,0.0
+COC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)N1Cc2ncccc2C1=O,0.0
+COc1cc(-c2ccc3c(-c4nc5c(N6CC[NH+](C)CC6)cccc5[nH]4)n[nH]c3c2)ccc1O,0.0
+CCCC(=O)N1CCc2c([nH]c3ccc(C)cc23)[C@@H]1c1c[nH]c2ccccc12,0.0
+O=C(NC(=O)c1ccc2ccccc2c1)N[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O,0.0
+Nc1nc(N)c2cc(CNc3ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])c4ccccc34)ccc2[nH+]1,0.0
+[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccccc1-c1ccc(NC(=O)CCCCCCC(=O)NO)cc1,0.0
+NS(=O)(=O)c1ccc(Nc2cc(-c3cccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c3)[nH]n2)cc1,0.0
+Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(C(=O)C(=O)c4ccccc4)cc3)cc2)nc(C)n1,0.0
+CCCc1cc(C(=O)c2ccccc2)ccc1OCCCOc1cccc([C@H]2SC(=O)NC2=O)c1,0.0
+Cc1ccc(C(=O)Nc2cccc(N3CCOCC3)c2)cc1-c1ccc2c(C3CC[NH2+]CC3)noc2c1,0.0
+C[C@](O)(COC(=O)c1ccc(-c2ccccc2)cc1)c1cc2cc([N+](=O)[O-])c(C(F)(F)F)cc2[nH]1,0.0
+O=S1(=O)N=C([O-])CC12c1cc(F)ccc1-c1ccc(F)cc12,0.0
+[NH3+][C@H]1CN(c2cc(N3CCn4cc(C(F)(F)F)nc4C3)ncn2)C(=O)C[C@@H]1c1cc(F)c(F)cc1F,0.0
+CCCCCCCCCC[S@+](C)C[C@@H](P(=O)([O-])[O-])[P@@](=O)([O-])O,0.0
+O=S(=O)(Nc1ccccc1)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(Cc2ccc(F)cc2)C1,0.0
+O=C1Nc2ccc(S(=O)(=O)N3CCC[C@H]3CNc3ccccc3)cc2C1=O,0.0
+Nc1nc(N)c2nc(CCc3cccc4ccccc34)cnc2n1,0.0
+O=C([O-])c1cc(/C=C/c2ccc3ccc(C(=O)[O-])c([O-])c3n2)ccc1O,0.0
+Nc1nc(F)nc2c1ncn2[C@@H]1C[C@H](O)[C@@H](O)[C@H]1O,0.0
+CNc1ncc2cc(-c3c(C)ccc4c(Nc5ccc6c(c5)NC(=O)C6(C)C)nccc34)ccc2n1,0.0
+C[C@@H]1CNC(=O)c2[nH]c3ccc(C(=O)Nc4nc(C(=O)N5CCC([NH+](C)C)CC5)cs4)cc3c21,0.0
+O=C(CC[C@H]1CC[N@H+](Cc2ccccc2)CC1)c1ccc2c(c1)CCCN2c1ccccc1,0.0
+Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1,0.0
+NC(=[NH2+])c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NCCc3ccccc3Cl)c2=O)cc1,0.0
+CCc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)NCCCc2ccccc2)cc1,0.0
+O=C(/C=C/c1ccc(O)c(O)c1)c1cccc(C(=O)/C=C/c2ccc(O)c(O)c2)c1,0.0
+COc1cccc2c1-c1ccc3c(c1[C@@H](c1cccc(C(F)(F)F)c1)O2)C(C)=CC(C)(C)N3,0.0
+c1ccc(C[C@H]2CN(c3cc(-c4ccncc4)c(-c4cccc5ccccc45)nn3)CC[NH2+]2)cc1,0.0
+O=C(NCCCC[N@H+]1CC[C@H](N(Cc2ccccc2)c2ccccc2)CC1)c1ccc2ccccc2c1,0.0
+Cc1cc(O)cc2cc(-c3ccc(OCC[NH+]4CCCCC4)cc3)c3cc([C@H](C)O)ccc3c12,0.0
+Cc1ccc(NS(=O)(=O)c2cccc3ccccc23)c(O)c1CC(=O)NCc1ccc(C(N)=[NH2+])cc1,0.0
+C[NH+](C)CCOc1ccc(-c2cccc(N)[nH+]2)c2c1CCCCC2,0.0
+O=C(COc1ccc(SCCCCc2ccccc2)cc1)COc1ccc(C(=O)[O-])cc1,0.0
+Cc1ccc(C(=O)Nc2ccc(CN3CC[NH+](C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2c(c1)OCC(=O)N2,0.0
+NC(=O)c1nn(-c2cccc(-c3n[nH]c(=O)[nH]3)c2)c2c1CCN(c1ccc(-c3ccccc3C[NH+]3CCCC3)cc1)C2=O,0.0
+O=C(N[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2)c1ccc(CNS(=O)(=O)c2cccc(Cl)c2)cc1,0.0
+CCCCCCc1ccc(Oc2ccccc2CN2CC[NH+](C)CC2)c(O)c1,0.0
+O=C([O-])[C@H](CCc1ccccc1)[NH2+][C@@H]1Cc2ccccc2[C@@H]2COC[C@H](C(=O)[O-])N2C1=O,0.0
+Cc1c[nH]c2c(Cl)cc3c(c12)C(=C1CCN(C(=O)Cc2cc[n+]([O-])cc2)CC1)c1ncc(Br)cc1CC3,0.0
+C[n+]1cccc(C[C@](O)(P(=O)([O-])[O-])[P@@](=O)([O-])O)c1,0.0
+NS(=O)(=O)c1ccc(-n2nc(C(=O)Nc3cccc(Cl)c3)cc2-c2ccc(F)cc2)cc1,0.0
+O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCS(=O)(=O)c1nc[n-]n1,0.0
+CCCCCCCCC[N@@H+]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO,0.0
+O=C(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)OCc1nc2ccccc2[nH]1,0.0
+O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4ccc(-n5cnnn5)cc4nc3-c3ccccc3)cc2)CC1,0.0
+COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COCc2ccc(Cl)c(C(F)(F)F)c2)cc1,0.0
+O=C([O-])c1ccccc1C(=O)Nc1ccc(Cl)cc1,0.0
+CC[C@@H](C(=O)[O-])[C@@H]1CCc2cc(OCCc3nc(-c4cc5ccccc5s4)oc3C)ccc21,0.0
+COc1ccc2c(c1)C(=O)c1ccc(-c3nnc(C)o3)cc1S2(=O)=O,0.0
+Nc1ncnc2c1ncn2C[C@@H](O)[C@@H](O)C(=O)[O-],0.0
+N#CC[C@@H](c1cccc(Cl)c1)c1c[nH]c2c(=O)[nH]cnc12,0.0
+CCN1c2ncccc2C(=O)N(C)c2ccc(-c3c[nH]c4cc[nH+]cc34)nc21,0.0
+CN1C(=O)[C@H]2C=C[C@@H]1[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])c4ccccc34)C(=O)[C@@H]12,0.0
+Cc1ncc2n1C(=O)N(N1CCN(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC1)C2,0.0
+O=S(=O)(NC[C@H]1[NH2+][C@H](CO)[C@H](O)[C@@H]1O)c1cccc2ccccc12,0.0
+O=S(=O)(/C=C/c1cc(O)c(O)c(O)c1)CS(=O)(=O)/C=C/c1cc(O)c(O)c(O)c1,0.0
+CC(=O)N1CCCC[C@@H]1C(=O)Nc1cc(-c2ccnc(Nc3ccccc3)c2)ccn1,0.0
+[NH2+]=C1Nc2ccccc2[C@H]2COC[C@@H]12,0.0
+Nc1nc(N)c(CCC[C@H](C(=O)C(F)(F)F)c2ccc(C(=O)N[C@H](CCc3nnn[n-]3)C(=O)[O-])cc2)c(=O)[nH]1,0.0
+Cc1n[nH]c2ncc(-c3cc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)cc12,0.0
+Nc1ncnc2c1ncn2[C@H]1O[C@H](/C=N/OCc2ccccc2)[C@@H](O)[C@H]1O,0.0
+O=C1CCc2cc3c(CC[C@H]4CC[N@H+](Cc5ccccc5)CC4)noc3cc2N1,0.0
+NC(=[NH2+])c1cccc(Oc2ccc(NC(=O)Nc3ccccc3)c(Oc3cccc(C(N)=[NH2+])c3)n2)c1,0.0
+CC(=O)N[C@@H]1[C@@H]([NH3+])C=C(C(=O)[O-])O[C@H]1C(=O)N1CCC[C@H]1C,0.0
+CCCCCCCCCCCC(=O)NC[C@H]1[NH2+][C@H](CO)[C@H](O)[C@@H]1O,0.0
+Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)NNc4ccccc4)cc32)c(C)c1CCC(=O)[O-],0.0
+CC(=O)c1cc(N2CC[NH+](C)CC2)ccc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2,0.0
+C=CCc1ccccc1OC[C@@H](O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1,0.0
+COc1ccc([C@@]2(c3ccc(F)c(-c4cccnc4F)c3)NC(=[NH2+])N(C)C2=O)cc1C,0.0
+Cc1[nH]c2ccc(C(=O)C(=O)N(C)C)cc2c1C(=O)N1CCC(Cc2ccc(F)cc2)CC1,0.0
+O=C(NCc1ccccc1)c1cc2ccc(OCc3ccccc3)cc2oc1=O,0.0
+CC(=O)c1ccc(NC(=O)c2c[nH]nc2-c2cc(Cl)c(O)cc2O)cc1,0.0
+C[C@H]1CN(c2ccc(C(=O)Nc3ccccc3N)cn2)CCN1C(=O)OCc1ccccc1,0.0
+Cc1ccc2ccccc2c1-c1nnc(-c2ccccc2C(F)(F)F)n1C,0.0
+Cc1oc(-c2cccc(C(F)(F)F)c2)nc1CCOc1ccc(C[C@]2(C(=O)[O-])CCCO2)cn1,0.0
+CNC(=O)[C@@]1(C[C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CO1,0.0
+O=C(Nc1cccc(-c2ncnc3sc(-c4ccncc4)cc23)c1)c1cccc(C(F)(F)F)c1,0.0
+CC[C@@H]1c2ncccc2C(=O)N(C)c2ccc(-c3cccc(N)c3)nc21,0.0
+Cc1cc(-c2cccc3nc(Nc4ccc(N5CC[NH+](C)CC5)cc4)oc23)ccc1C(=O)N1CCOCC1,0.0
+NC1=NC(=O)[C@@H]2N=C[C@H](Cc3ccccc3)[C@H]2N1,0.0
+Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3ccn[nH]3)n2)cc1,0.0
+[NH3+][C@@H](CCC(=O)Nc1ccc(Oc2ccccc2)cc1)CN1C(=O)c2ccccc2C1=O,0.0
+CC(C)c1cc(Oc2c(Cl)cc(N[C@H](Cc3ccccc3)C(=O)[O-])cc2Cl)ccc1O,0.0
+Cc1cc(COc2ccc(NC(=O)[C@H]3C[N@@H+](CC4CC4)CC[C@@H]3C(=O)NO)cc2)c2ccccc2n1,0.0
+O=C([O-])Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2cc(N3CCOCC3)ccc21,0.0
+Cc1oc(-c2ccccc2)nc1CCCc1ccc(C[C@@H](C(=O)[O-])c2cccc(-c3ccccc3)c2)cc1,0.0
+O=C([O-])c1ccc(-c2ccc(CC[NH2+]C[C@H](O)c3ccccc3)cc2)cc1Oc1ccccc1,0.0
+NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc([N-]S(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)cc1,0.0
+Nc1nc2c(Cc3cccc(Oc4ccccc4)c3)c[nH]c2c(=O)[nH]1,0.0
+C[NH+]1CCN(c2nc(NCCCc3ccccc3)[nH+]c(N[C@@H]3CCc4cc(O)ccc4C3)n2)CC1,0.0
+CO[C@H]1C[C@H](C)Cc2cc(cc(Cl)c2O)NC(=O)/C(C)=C/CC[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@H]1O,0.0
+CCCC[C@H](CN(O)C=O)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N(C)C,0.0
+COc1cc2ncc(C#N)c(Nc3cccc(Oc4ccccc4)c3)c2cc1OC,0.0
+C[N@H+](Cc1ccccc1)Cc1ccn(-c2cc3c(cc2[N+](=O)[O-])[nH]c(=O)c(=O)n3CCC(=O)[O-])c1,0.0
+COc1ccc(-c2oc3ncnc(N)c3c2-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)cc1,0.0
+Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(-c3nnn[n-]3)cc2)cc1,0.0
+O=C(N[C@@H]1Cc2ccccc2NC1=O)c1cc2cc(Cl)ccc2[nH]1,0.0
+O=C(c1ccc(OCC[NH+]2CCCCC2)cc1)c1c(-c2cccc3ccccc23)sc2cc(O)ccc12,0.0
+CC[NH+](CC)CCNC(=O)c1cnn2c(-c3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ccnc12,0.0
+CC(C)c1c(C(=O)N2CCC[C@@H](c3ccccc3)C2)nn(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)[O-],0.0
+Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)N(C)c4cccc(Cl)c4)cc32)c(C)c1C(=O)N1CCN(C)CC1,0.0
+Cn1cc(CC[C@H](CO)n2cnc(C(N)=O)c2)c2cc(OCCCc3ccc(Cl)cc3)ccc21,0.0
+Cc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1C,0.0
+O=C([O-])C1CCN(C(=O)/C=C/c2ccc(Sc3ccc4c(c3)OCCO4)c3ccccc23)CC1,0.0
+Cc1cc(OCP(=O)([O-])[O-])cc(C)c1Cc1ccc(O)c(-c2ccccc2)c1,0.0
+COc1cc(C(=O)C(=O)N2CCCC[C@@H]2C(=O)O[C@H](CCCc2ccccc2)CCc2cccnc2)cc(OC)c1OC,0.0
+O=c1ccc(-c2cc([C@H]3CC[N@H+](Cc4ccc(-c5nc6ncccc6cc5-c5ccccc5)cc4)CC3)n[nH]2)c[nH]1,0.0
+CC(=O)N1CCC[C@@H]1c1cc2[nH]c(-c3ccccn3)nc2cc1Oc1cccc(F)c1,0.0
+Cc1cnc(Nc2ccccc2C(F)(F)F)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2ccccc2)c1,0.0
+Cc1ccc(CNC(=O)c2cc(C(=O)Nc3ccccc3)n(-c3ccc(Cl)cc3)n2)cc1,0.0
+O=c1[nH]c(N2CC[C@@H]([N@@H+]3CC=C(c4ccccc4)CC3)C2)nc2ccccc12,0.0
+O=C(Nc1cccs1)c1ccc([N-]S(=O)(=O)c2ccc(Cl)cc2)cc1,0.0
+Cc1cc2c(cc1C1(c3ccc(C(=O)[O-])cn3)CC1)C(C)(C)CCC2(C)C,0.0
+CC[C@H](C)C(=O)O[C@H]1C[C@@H](/C=C/Cc2ccccc2)C[C@@H]2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12,0.0
+CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)[O-])C(=O)COc1ccc2ccccc2c1,0.0
+c1cncc(-c2noc(COc3ccc([C@H]4CC[NH2+]C[C@@H]4OCc4ccc5ccccc5c4)cc3)n2)c1,0.0
+O=C(/C=C/c1ccc(CNCCc2coc3ccccc23)cc1)NO,0.0
+COC(=O)COc1cc2c(c3c1c(C(=O)C(N)=O)c(C)n3Cc1cccc(F)c1)CCC2,0.0
+Cc1ccc2oc(C(=O)c3ccccc3)c(-c3cnc4c(c3)COc3ccccc3-4)c2c1,0.0