diff --git a/dudad/data/DUDAD_abl1.csv b/dudad/data/DUDAD_abl1.csv new file mode 100644 index 0000000000000000000000000000000000000000..404b7172b72da06e2692abd7cf7305387952578d --- /dev/null +++ b/dudad/data/DUDAD_abl1.csv @@ -0,0 +1,5196 @@ +SMILES,abl1 +Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(C(=O)N4CC[NH+](C)CC4)cc3)nc12,1.0 +Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(C(=O)N4CCS(=O)(=O)CC4)cc3)nc12,1.0 +Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)C4CC[NH2+]CC4)cc3)nc12,1.0 +Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(C(=O)N4CC[NH+](C)CC4)cc3)nc21,1.0 +CSc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1,1.0 +Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(C(=O)NCC[NH+]4CCCC4)cc3)nc12,1.0 +Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)N4CC[NH2+]CC4)cc3)nc12,1.0 +Cc1cc(-c2c(Cl)cccc2Cl)cc2nnc(Nc3ccc(OCC[N+]4([O-])CCCC4)cc3)nc12,1.0 +Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(S(N)(=O)=O)cc3)nc12,1.0 +Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(OCC[NH+]4CCCC4)cc3)nc12,1.0 +Cc1ccc2[nH]ncc2c1/C=C/n1cnc2c(Nc3ccc(P(C)(C)=O)cc3)ncnc21,1.0 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+C[C@H](Cc1ccc(OCc2no[n+]([O-])c2C(N)=O)cc1)[NH2+]C[C@@H](O)c1cc(O)cc(O)c1,0.0 +CC(C)(Cc1ccc(-c2ccccc2)cc1)[NH2+]C[C@@H](O)c1ccc(O)c2c1OCC(=O)N2,0.0 +C[C@H](Cc1ccc(OCc2nonc2C(N)=O)cc1)[NH2+]C[C@@H](O)c1cc(O)cc(O)c1,0.0 +CCCCCCc1cccc(N2CCc3cc(S(=O)(=O)Nc4ccccc4)ccc32)c1,0.0 +O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2coc(Cc3ccc(F)c(F)c3)n2)cc1,0.0 +O=C(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1cccc(CCc2ccccc2)c1,0.0 +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=C1c2cccc3cccc(c23)C(=O)N1C[C@H]1CC[N@H+](C[C@@H](O)COc2cccc3[nH]ccc23)CC1,0.0 +C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)[NH2+]C[C@H](O)c1cccc(NCc2ccc3ccccc3c2)c1,0.0 +O=C(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(CCc2ccccc2)cc1,0.0 +C[C@H](Cc1c[nH]c2c(OCc3ccccc3)cccc12)[NH2+]C[C@H](O)c1cccc([N-]S(=O)(=O)c2cccs2)c1,0.0 +O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)COc2ccc(O)cc2)cc1)c1ccc2ccccc2c1,0.0 +CC(C)Nc1cc(-c2ccc(CC[NH2+]C[C@H](O)c3ccccc3)cc2)ccc1C(=O)[O-],0.0 +CCCCCCCCc1cccc(N2CCc3cc(S(=O)(=O)Nc4ccccc4)ccc32)[nH+]1,0.0 +O=C(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1cccc(CCn2cccc2)c1,0.0 +O=S(=O)([N-]c1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3cccc(F)c3F)cs2)cc1,0.0 +COc1ccccc1CNC(=O)c1cc2cc(C[C@@H](C)[NH2+]C[C@H](O)c3ccc(O)c(CO)c3)ccc2[nH]1,0.0 +C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)[NH2+]C[C@H](O)c1cccc(NC(=O)c2ccccc2)c1,0.0 +C[C@H](Cc1ccc2[nH]c(C(=O)NCC3CCC3)cc2c1)[NH2+]C[C@H](O)c1ccc(O)c(CO)c1,0.0 +O=C(c1ccccc1)[C@H]1CC[N@H+](C[C@@H](O)COc2cccc3[nH]c4ccccc4c23)CC1,0.0 +O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-n2ncc(Cc3cccc(F)c3)n2)cc1,0.0 +Nc1nc(N2CC[NH2+]CC2)c2c([nH+]1)C1=C(CC2)O[C@H]2CCCC[C@@H]12,0.0 +O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(Cc3cccc(F)c3)n2)cc1,0.0 +O=S(=O)(Nc1ccccc1)c1ccc2c(c1)CCN2c1noc(CCCC2CCCC2)n1,0.0 +C[C@@H]([NH2+]C[C@H](O)c1ccc([O-])c2[nH]c(=O)sc12)c1ccc2ccccc2c1,0.0 +O=C1c2cccc3cccc(c23)C(=O)N1[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 +CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+]C2CCN(c3ccc(C(=O)N4CCC[C@H]4C(=O)[O-])cc3)CC2)ccc1O,0.0 +O=C1c2cccc3cccc(c23)C(=O)N1C[C@H]1CC[N@H+](C[C@H](O)COc2cccc3[nH]c4ccccc4c23)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(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1cccc2ccnn12,0.0 +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=S(=O)(Nc1ccccc1)c1ccc2c(c1)CCN2c1nc(CCCC2CCCC2)cs1,0.0 +C[C@H](Cc1ccc2[nH]c(C(=O)NCc3ccccn3)cc2c1)[NH2+]C[C@H](O)c1ccc(O)c(CO)c1,0.0 +O=CNc1cc([C@@H](O)C[NH2+]CCc2ccc(Oc3ccccc3)cc2)ccc1O,0.0 +CC(C)(Cc1c[nH]c2ccccc12)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +CC(C)(Cc1ccccc1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +CC(C)(Cc1ccccn1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +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 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2c[nH]c4ccccc24)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +CC(C)(Cc1cccnc1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +CC(C)(Cc1ccco1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +CC(C)(Cc1cc[nH]c1)[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 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4ccc5c(c4)OC(F)(F)C(F)(F)O5)c3)cc12,0.0 +CC(C)(Cc1ccc[nH]1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnc(-c4ccccc4)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 +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](COc1cncc(-c2ccc3[nH]nc(-c4ccccc4)c3c2)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnccc3c2)c1)Cc1n[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnc(-c4ccco4)cc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnccc3c2)c1)Cc1cnc2ccccc2c1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)C(F)(F)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnc(C#Cc4ccccc4)cc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4cnc5ccccc5c4)c3)cc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)C(=O)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 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2ccccc2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3ncccc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)/C(=C/c2ccc[nH]2)C(=O)N3)c1)Cc1ccccc1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3[nH]nc(-c4ccc[nH]4)c3c2)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2cccnc2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnccc3c2)c1)c1ccccc1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3nnccc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2[nH]cc[nH+]2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3[nH]nc(C4CC4)c3c2)c1)Cc1c[nH]c2ccccc12,0.0 +CC(C)=C1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2cccs2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2ccco2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4cccc5c4OC(F)(F)O5)c3)cc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3[nH]nc(-c4cccs4)c3c2)c1)Cc1c[nH]c2ccccc12,0.0 +CC(C)(CC1CC1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2ccccn2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3[nH]nc(N4CCOCC4)c3c2)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](C2CC2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3[nH]c(=O)oc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4ccc5ccccc5c4)c3)cc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3[nH]nc(-c4nccs4)c3c2)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2cnc3c(c2)CC(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])c4ccccc4)c3)cc12,0.0 +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 +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 +NC(=O)Nc1ccc2c(c1)/C(=C/c1cc(-c3cccc(C[NH3+])c3)c[nH]1)C(=O)N2,0.0 +NC(=O)Nc1ccc2c(c1)/C(=C/c1cc(-c3cccnc3)c[nH]1)C(=O)N2,0.0 +Cn1nnnc1-c1cnc(-c2ccc(C[N@H+]3CC[C@H](n4c(=O)[nH]c5ccccc54)CC3)cc2)c(-c2ccccc2)c1,0.0 +C#Cc1ncc(OC[C@@H]([NH3+])Cc2c[nH]c3ccccc23)cc1-c1ccc2cnccc2c1,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3ncc(-c4nnn[n-]4)cc3-c3ccccc3)cc2)CC1,0.0 +O=c1ccc(-c2cc([C@H]3CC[N@H+](Cc4ccc(-c5nc6ncccc6cc5-c5ccccc5)cc4)CC3)n[nH]2)c[nH]1,0.0 +[NH3+]C1(Cc2ccc3ccccc3c2)CCN(c2ncnc3[nH]ccc23)CC1,0.0 +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 +C/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1cc(CNC(=O)C[NH3+])c[nH]1,0.0 +CN(C)c1ccc(O)c(C(=O)c2ccc(C(=O)N[C@@H]3CCC[NH2+]C[C@H]3NC(=O)c3ccncc3)cc2)c1,0.0 +NC(=O)Nc1ccc2c(c1)/C(=C/c1cc(C(=O)NCC[NH+]3CCCCC3)c[nH]1)C(=O)N2,0.0 +c1ccc(-c2cc3cccnc3nc2-c2ccc(C[N@H+]3CC[C@H](c4cc(-c5ccccn5)[nH]n4)CC3)cc2)cc1,0.0 +NC(=O)Nc1ccc2c(c1)/C(=C/c1cc(C(=O)NCCc3c[nH+]c[nH]3)c[nH]1)C(=O)N2,0.0 +O=c1[nH]nc2c3cc(-c4ccccc4)c(-c4ccc(C[N@H+]5CC[C@H](c6n[nH]c(-c7ccccn7)n6)CC5)cc4)nc3ccn12,0.0 +NC(=O)Nc1ccc2c(c1)/C(=C/c1cc(C(=O)NCCc3ccncc3)c[nH]1)C(=O)N2,0.0 +O=C1NCCc2nc(-c3ccc(C[N@H+]4CC[C@H](c5n[nH]c(-c6ccccn6)n5)CC4)cc3)c(-c3ccccc3)cc21,0.0 +c1ccc(-c2cc3ccncc3nc2-c2ccc(C[N@H+]3CC[C@H](c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1,0.0 +Nc1nnc2c3cc(-c4ccccc4)c(-c4ccc(C[N@H+]5CC[C@H](n6cnc(-c7ccccn7)c6)CC5)cc4)nc3ccn12,0.0 +c1ccc(-c2cc3cccnc3nc2-c2ccc(C[N@H+]3CC[C@H](c4n[nH]c(-c5ccccn5)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 +[NH3+][C@H](COc1cncc(/C=C/c2ccncc2)c1)Cc1c[nH]c2ccccc12,0.0 +CC(C)Cc1nc(-c2ccccc2)c(-c2ccc(C[N@H+]3CC[C@H](n4c(=O)[nH]c5ccccc54)CC3)cc2)[nH]c1=O,0.0 +c1ccc(-c2cc3cccnc3nc2-c2ccc(C[N@H+]3CC[C@H](c4cc(-c5cccnc5)[nH]n4)CC3)cc2)cc1,0.0 +Cc1ccc2nc([C@H]3CC[N@H+](Cc4ccc(-c5ncc(-c6nnn[n-]6)cc5-c5ccccc5)cc4)CC3)[nH]c2c1,0.0 +CSc1ncc2cc(-c3ccccc3)c(-c3ccc(C[N@H+]4CC[C@H](c5n[nH]c(-c6ccccn6)n5)CC4)cc3)nc2n1,0.0 +NC(=O)Nc1ccc2c(c1)/C(=C/c1cc(C(=O)NCCN3CCOCC3)c[nH]1)C(=O)N2,0.0 +c1ccc(-c2cc3cccnc3nc2-c2ccc(C[N@H+]3CC[C@H](c4cc(-c5ccncc5)[nH]n4)CC3)cc2)cc1,0.0 +Nc1ncnc2nc(-c3ccc(C[N@H+]4CC[C@H](n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)cc12,0.0 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+O=C(Nc1cccc(-c2ccnc3cc(N4CCOCC4)nn23)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 +C[NH+]1CCN(Cc2ccc(-c3cnn4c(-c5cccc(NC(=O)c6cccc(C(F)(F)F)c6)c5)ccnc34)cc2)CC1,0.0 +CC(=O)Nc1cccc(-c2cncc(Nc3ccc4c(c3)C(=O)OC4)n2)c1,0.0 +CNc1ncc2cc(-c3c(C)ccc4c(Nc5ccc(Cl)cc5)nccc34)ccc2n1,0.0 +O=C(Nc1cccc(-c2ccnc3c(-c4coc(C[NH+]5CCCC5)c4)cnn23)c1)c1cccc(C(F)(F)F)c1,0.0 +O=C(Nc1cccc(-c2ccnc3cc(-c4cc[nH+]c(NCCCc5[nH]cc[nH+]5)c4)nn23)c1)c1cccc(C(F)(F)F)c1,0.0 +COC(=O)c1cnn2c(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccnc12,0.0 +Cn1cncc1-c1cc2nccc(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)n2n1,0.0 +O=C(Nc1cccc(-c2ccnc3c(C(=O)NCCN4CCOCC4)cnn23)c1)Nc1ccc(Cl)c(C(F)(F)F)c1,0.0 +O=C(Nc1ccc(Oc2ccnc(C(=O)Nc3cccnc3)c2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1,0.0 +O=C(Nc1cccc(-c2ccnc3cc(-c4cc[nH+]c(NCCC[NH+]5CCCC5)c4)nn23)c1)c1cccc(C(F)(F)F)c1,0.0 +C[NH+]1CCN(CCCC#Cc2cnn3c(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ccnc23)CC1,0.0 +O=C(Nc1cccc(-c2ccnc3c(-c4cnc(N5CCOCC5)nc4)cnn23)c1)c1cccc(C(F)(F)F)c1,0.0 +C[NH+]1CCN(c2ccc(-c3cnn4c(-c5cc(NC(=O)c6cccc(C(F)(F)F)c6)ccc5F)ccnc34)cn2)CC1,0.0 +Cc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1,0.0 +CC(=O)Nc1cccc(-c2cncc(Nc3ccc4c(c3)OCO4)n2)c1,0.0 +CN(C)c1ccc(NC(=O)c2cc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)ccn2)cc1,0.0 +CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1,0.0 +O=C(Nc1cccc(-c2ccnc3c(-c4ccc(C[NH+]5CCCC5)cc4)cnn23)c1)c1cccc(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 +CNC(=O)Nc1ccc(CNc2c(C(=O)Nc3ccc4c(c3)OC(F)(F)C(F)(F)O4)cnn2C)cn1,0.0 +Cc1ccc2c(Nc3ccc(Cl)cc3)nccc2c1Nc1ncccc1-c1ncnc2nc[nH]c12,0.0 +CCn1cc(-c2ccnc3[nH]ccc23)c(-c2cccc(NC(=O)Nc3ccc(OCc4ccccc4)cc3)c2)n1,0.0 +C[NH+](C)Cc1ccc(-c2cnn3c(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ccnc23)cc1,0.0 +Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1,0.0 +O=C(Nc1ccccc1)Nc1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1,0.0 +O=C(Nc1cccc(-c2ccnc3c(C#CCCCN4CCOCC4)cnn23)c1)c1cccc(C(F)(F)F)c1,0.0 +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 +C[C@@]12CC[C@@H]3c4ccc(OS(N)(=O)=O)cc4CC[C@@H]3[C@@H]1CCC2=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 +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 +NS(=O)(=O)c1ccc(Nc2ccnc([N-]S(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)n2)cc1,0.0 +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 +NS(=O)(=O)c1ccc(C(=O)NNC(=O)Nc2ccc(-c3ccccc3)cc2)cc1,0.0 +NS(=O)(=O)c1ccc(NC(=O)c2cc3ccccc3oc2=O)cc1,0.0 +NS(=O)(=O)c1ccc2c(c1)C[C@@H](NC(=O)c1c(F)c(F)c(F)c(F)c1F)C2,0.0 +Cc1c(CCC2CCCCC2)c(=O)oc2cc(OS(N)(=O)=O)ccc12,0.0 +NS(=O)(=O)c1ccc(C(=O)N[C@H](Cc2ccc3ccccc3c2)C(=O)[O-])cc1,0.0 +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 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+O=C([O-])CC[C@@H](CSc1ccc(Cc2ccccc2)cc1)NC(=O)CCCCCCc1ccccc1,0.0 +CC(/C=C/[C@H]1CCC[C@@H]1c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)[O-],0.0 +O=C([O-])CCCCc1cc(O)c(O)c([N+](=O)[O-])c1,0.0 +Nc1nc(F)nc2c1ncn2[C@@H]1C[C@H](O)[C@@H](O)[C@H]1O,0.0 +CC(C)c1ccccc1Sc1ccc(/C=C/C(=O)N2CC=C[C@@H]2C(=O)[O-])cc1C(F)(F)F,0.0 diff --git a/dudad/data/DUDAD_aces.csv b/dudad/data/DUDAD_aces.csv new file mode 100644 index 0000000000000000000000000000000000000000..9aa6ead3a4eb2e54f81d98f90683fbce32f9dc1e --- /dev/null +++ b/dudad/data/DUDAD_aces.csv @@ -0,0 +1,5467 @@ +SMILES,aces +CC1=C[C@@H]2Cc3[nH+]c4cc(Cl)ccc4c(NCCCCCCCNc4c5c([nH+]c6ccccc46)CCCC5)c3[C@H](C1)C2,1.0 +CC1=C[C@@H]2Cc3[nH+]c4cc(Cl)ccc4c(NCCCCCCCCNc4c5c([nH+]c6ccccc46)CCCC5)c3[C@H](C1)C2,1.0 +c1ccc2c(NCCc3ccc(CCNc4c5c([nH+]c6ccccc46)CCCC5)cc3)c3c([nH+]c2c1)CCCC3,1.0 +c1ccc2c(NCCCCCCNc3c4c([nH+]c5ccccc35)CCCCC4)c3c([nH+]c2c1)CCCCC3,1.0 +Clc1ccc2c(NCCCCCCNc3c4c([nH+]c5cc(Cl)ccc35)CCCC4)c3c([nH+]c2c1)CCCC3,1.0 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+O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2coc(Cc3ccc(F)c(F)c3)n2)cc1,0.0 +O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(Cc3cccc(F)c3)n2)cc1,0.0 +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 +C[C@@H]([NH2+]C[C@H](O)c1ccc([O-])c2[nH]c(=O)sc12)c1ccc2ccccc2c1,0.0 +CC(C)S(=O)(=O)Oc1cccc2c(C[C@@H](C)[NH2+]C[C@H](O)c3cccc([N-]S(=O)(=O)c4cccs4)c3)c[nH]c12,0.0 +CC(C)(Cc1ccc(-c2ccccc2)cc1)[NH2+]C[C@@H](O)c1ccc(O)c2c1OCC(=O)N2,0.0 +O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)COc2ccc(O)cc2)cc1)c1ccc2ccccc2c1,0.0 +O=C(NCC[NH2+]C[C@H](O)COc1cccc2ccccc12)c1ccc(-n2ccnc2)cc1,0.0 +C[C@H](Cc1ccc(Oc2nonc2S(=O)(=O)c2ccccc2)cc1)[NH2+]C[C@@H](O)c1cc(O)cc(O)c1,0.0 +C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)[NH2+]C[C@H](O)c1cccc(NC/C=C/c2ccccc2)c1,0.0 +C[C@H](Cc1cccc2ccccc12)[NH2+]C[C@H](O)c1cc(O)cc(O)c1,0.0 +COc1ccc2cccc(N3CC[NH+](CCCCn4ncc(=O)n(C)c4=O)CC3)c2c1,0.0 +CC(C)(Cc1ccc2ccccc2c1)[NH2+]C[C@@H](O)COc1cccc(Cl)c1C#N,0.0 +N#CN/C(=N\c1ccc2ccccc2c1)Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1,0.0 +COc1cccc(CCNC(=O)c2cc3cc(C[C@@H](C)[NH2+]C[C@H](O)c4ccc(O)c(CO)c4)ccc3[nH]2)c1,0.0 +CS(=O)(=O)[N-]c1ccc(C(=O)NCC[NH2+]C[C@@H](O)COc2cccc3ccccc23)cc1,0.0 +COc1ccccc1CNC(=O)c1cc2cc(C[C@@H](C)[NH2+]C[C@H](O)c3ccc(O)c(CO)c3)ccc2[nH]1,0.0 +O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(CCCC3CCCCC3)n2)cc1,0.0 +O=[N+]([O-])[CH-]/C(=N/c1cccc2ccccc12)Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1,0.0 +N#CN/C(=N\c1cccc2ccccc12)Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1,0.0 +O=C(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1cccc(-c2ccccc2)c1,0.0 +CC(C)c1ccccc1OC[C@@H](O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1,0.0 +O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(COc3ccc(F)cc3)n2)cc1,0.0 +O=[N+]([O-])[CH-]/C(=N/c1cccc(Oc2ccccc2)c1)Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1,0.0 +O=CNc1cc([C@@H](O)C[NH2+]CCc2ccc(Oc3ccccc3)cc2)ccc1O,0.0 +O=C1Nc2ccc(N[C@H](COc3cncc(-c4ccc5c(c4)C(=O)C(=O)N5)c3)Cc3c[nH]c4ccccc34)cc2C1=O,0.0 +O=C1Cc2cc(N[C@H](COc3cncc(-c4ccc5c(c4)CC(=O)N5)c3)Cc3c[nH]c4ccccc34)ccc2N1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3[nH]nc(-c4ccccc4)c3c2)c1)Cc1c[nH]c2ccccc12,0.0 +c1ccc2c(C[C@@H](COc3cncc(-c4ccc5nonc5c4)c3)Nc3ccc4nonc4c3)c[nH]c2c1,0.0 +O=c1[nH]c2ccc(N[C@H](COc3cncc(-c4ccc5[nH]c(=O)oc5c4)c3)Cc3c[nH]c4ccccc34)cc2o1,0.0 +O=c1[nH]c2ccc(N[C@H](COc3cncc(-c4ccc5[nH]c(=O)[nH]c5c4)c3)Cc3c[nH]c4ccccc34)cc2[nH]1,0.0 +O=c1[nH]c2ccc(N[C@H](COc3cncc(-c4ccc5[nH]c(=O)sc5c4)c3)Cc3c[nH]c4ccccc34)cc2s1,0.0 +CC(C)(Cc1c[nH]c2ccccc12)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +O=C1Cc2ccc(N[C@H](COc3cncc(-c4ccc5c(n4)NC(=O)C5)c3)Cc3c[nH]c4ccccc34)nc2N1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnccc3c2)c1)Cc1ccc2ccccc2c1,0.0 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4ccc5ccccc5c4)c3)cc12,0.0 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4cccc(-c5ccccc5)c4)c3)cc12,0.0 +COc1ccc2ccccc2c1C[C@H]([NH3+])COc1cncc(-c2ccc3[nH]nc(C)c3c2)c1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3[nH]nc(-c4ccc[nH]4)c3c2)c1)Cc1c[nH]c2ccccc12,0.0 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4cnc5ccccc5c4)c3)cc12,0.0 +CC(C)=C1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +[NH3+][C@H](COc1cncc(-c2cc3c(-c4ccccc4)n[nH]c3cn2)c1)Cc1ccccc1,0.0 +CC(C)(Cc1ccccc1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +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 +[NH3+][C@H](COc1cncc(-c2ccc3[nH]nc(-c4cccs4)c3c2)c1)Cc1c[nH]c2ccccc12,0.0 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4cccc5c4OC(F)(F)O5)c3)cc12,0.0 +Nc1n[nH]c2nc(-c3ccc(C[N@H+]4CC[C@H](n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)cc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnccc3c2)c1)Cc1cnc2ccccc2c1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnc(-c4ccccc4)cc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@@H](Cc1cccc2ccccc12)C(=O)Nc1cncc(/C=C/c2ccncc2)c1,0.0 +c1ccc2c(C[C@@H](COc3cncc(-c4cc5cnccc5s4)c3)Nc3cc4cnccc4s3)c[nH]c2c1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnc(-c4ccncc4)cc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)C(F)(F)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2cccc3cnccc23)c1)Cc1c[nH]c2ccccc12,0.0 +c1ccc2c(C[C@@H](COc3cncc(-c4cc5ccncc5s4)c3)Nc3cc4ccncc4s3)c[nH]c2c1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3[nH]nc(C4CC4)c3c2)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](CNc1nnc(-c2ccc3[nH]nc(-c4ccccc4)c3c2)s1)Cc1cccc(C(F)(F)F)c1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3nnccc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2c[nH]c4ccccc24)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](CNc1cc(-c2ccc3cnccc3c2)no1)Cc1ccc(C(F)(F)F)cc1,0.0 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnc(-c4ccco4)cc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4cc5cn[nH]c5cc4nc3-c3ccccc3)cc2)CC1,0.0 +CC(C)(Cc1cccnc1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 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+CC[C@@]12CCC(=O)C(C(F)(F)F)=C1c1ccc3[nH]ncc3c1C2=O,0.0 +O=C(c1ccc(OCC[NH+]2CCCCC2)cc1)c1c(-c2cccc3ccccc23)sc2cc(O)ccc12,0.0 +O=C1CC[C@@]2(CCC3CC3)Cc3c(ccc4[nH]ncc34)C2=C1Br,0.0 +CC[C@@]12CCC(=O)C(C(F)(F)F)=C1c1ccc3[nH]nc(F)c3c1C2,0.0 +O=C(/C=C/c1ccc(N2CCc3cc(O)ccc3[C@H]2c2ccccc2)cc1)N1CCOCC1,0.0 +Oc1ccc([C@H]2Oc3ccc(O)cc3[C@H]3CCCCC[C@H]32)cc1,0.0 +C=Cc1cc(O)cc2c1-c1ccc(O)c(C)c1CC2,0.0 +C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c(-c2ccccc2)[nH]c2ccccc12,0.0 +C[C@]1(c2ccc(OCC[NH+]3CCCCCC3)cc2)c2ccc(O)cc2CCN1c1ccccc1,0.0 +Oc1ccc2c(c1)CCN(c1ccccc1)[C@@H]2c1ccc(N2CC[N@H+]3CCCC[C@@H]3C2)cc1,0.0 +Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCC[N@H+]3C[C@H]4CCCC[C@H]4C3)cc2)cc1,0.0 +[NH2+]=C(c1ccc(NC(=O)c2nnnn2-c2ccc3cc(Cl)ccc3c2)c(F)c1)N1CCCCC1,0.0 +[NH2+]=C(c1ccc(NC(=O)c2nnnn2-c2ccc3cc(Cl)ccc3c2)c(F)c1)N1CCCC1,0.0 +NC(=[NH2+])c1ccc2ccn([C@H](Cc3ccccc3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3F)c2c1,0.0 +Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2F)n(-c2cc3ccccc3cc2S(C)(=O)=O)n1,0.0 +Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3ccnc(N)c3c2)n1,0.0 +NC(=[NH2+])c1ccc2[nH]cc([C@@H](Cc3cccnc3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3)c2c1,0.0 +Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)n(-c2ccc3cc(Cl)ccc3c2)n1,0.0 +CN(c1cc[nH+]cc1)c1ccc(-c2ccc3c(C(N)=O)nn(-c4ccc5onc(N)c5c4)c3c2F)c(F)c1,0.0 +Cc1cc(C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)n(-c2ccc3cc(Cl)ccc3c2)n1,0.0 +C[NH+](C)Cc1n[nH]cc1-c1ccc(-c2ccc3c(C(N)=O)nn(-c4ccc5onc(N)c5c4)c3c2F)c(F)c1,0.0 +[NH2+]=C(c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3cc(Cl)ccc3c2)c(F)c1)N1CCCCC1,0.0 +CC(C)(C(=O)Nc1ccc(-n2cnc3ccccc32)cc1)c1c[nH]c2ccc(C(N)=[NH2+])cc12,0.0 +CN(C)C(=[NH2+])c1ccc(NC(=O)c2nnnn2-c2ccc3cc(Cl)ccc3c2)c(F)c1,0.0 +C[NH+](C)Cc1cnccc1-c1ccc(-c2ccc3c(C(N)=O)nn(-c4ccc5onc(N)c5c4)c3c2F)c(F)c1,0.0 +NC(=[NH2+])c1ccc2[nH]cc([C@@H](Cc3ccccc3)C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)c2c1,0.0 +CN(C)C(=O)COc1ccc2c3ccccc3n(Cc3ccc4ccc(C(N)=[NH2+])cc4c3)c2c1,0.0 +C[NH+](C)Cc1ccccc1-c1ccc(-c2ccc3c(C(N)=O)nn(-c4ccc5onc(N)c5c4)c3c2F)c(F)c1,0.0 +NC(=[NH2+])c1cccc(OC[C@H](NC(=O)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c2ccccc2)c1,0.0 +NC(=[NH2+])c1cccc(Oc2ccc3c4ccccc4n(Cc4ccc5ccc(C(N)=[NH2+])cc5c4)c3c2)c1,0.0 +Cc1cc(C(=O)Nc2ncc(-c3ccccc3S(N)(=O)=O)cn2)n(-c2ccc3cc(Cl)ccc3c2)n1,0.0 +Cc1cc(C(=O)Nc2ccc(C(=[NH2+])N(C)C)cc2F)n(-c2ccc3cc(Cl)ccc3c2)n1,0.0 +NC(=[NH2+])c1ccc(O)c(/C=C/CNC(=O)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1,0.0 +[NH2+]=C(c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3cc(Cl)ccc3c2)c(F)c1)N1CCCC1,0.0 +Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4C[n+]4ccccc4)cc3F)cc12,0.0 +Cc1cc(C(=O)Nc2ccc(C3=[NH+]CCN3C)cc2F)n(-c2ccc3cc(Cl)ccc3c2)n1,0.0 +NC(=[NH2+])c1cc2c(O[C@@H](C(=O)Nc3ccc(C(=O)N4CCCC4)cc3)c3ccccc3)cccc2s1,0.0 +Clc1ccc(-n2cncn2)c(Cc2nc3c(NCC[C@H]4CCCC[N@H+]4Cc4ccccc4)nccc3o2)c1,0.0 +CC(=[NH2+])N1CCC(Oc2ccc3c(c2)OCC(=O)N3Cc2cccc(-c3cccc(C(N)=[NH2+])c3)c2)CC1,0.0 +NC(=[NH2+])c1cccc(OC[C@@H](Cc2ccccc2)NC(=O)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1,0.0 +Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4C[NH+]4CCCCC4)cc3F)cc12,0.0 +Cc1cc(C(=O)Nc2ccc(N3CCCCC3=O)cc2)n(-c2ccc3cc(Cl)ccc3c2)n1,0.0 +NC(=[NH2+])c1cccc(C2=NO[C@](Cn3cnnn3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)c1,0.0 +NC(=O)c1nn(-c2ccc3onc(N)c3c2)c2c(F)c(-c3ccc(N4CCCCC4=O)cc3F)ccc12,0.0 +COC(=O)[C@H](Cc1cccc(C(N)=[NH2+])c1)[C@@H](CC1CCCCC1)NC(=O)c1ccc(-c2cccc(C[NH3+])c2)cc1,0.0 +NC(=[NH2+])c1cccc(C2=NO[C@@](Cc3ccccc3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C2)c1,0.0 +NC(=[NH2+])c1cccc(C2=NO[C@](Cn3ncnn3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C2)c1,0.0 +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)Nc3ncc(-c4ccccc4S(N)(=O)=O)cn3)C2)c1,0.0 +Cc1cn(C)c(-c2cccc(Oc3cc(C(=O)[O-])cc(Oc4cc(C(N)=[NH2+])ccc4O)n3)c2)[nH+]1,0.0 +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)N(O)Cc1ccccc1,0.0 +NC(=[NH2+])c1ccc2ccc(CN(CCc3ccc(F)cc3)C(=O)c3cccc4ccccc34)cc2c1,0.0 +NC(=[NH2+])c1ccc2ccc(CN(CCCc3ccccc3)C(=O)c3cccc4ccccc34)cc2c1,0.0 +O=C(NCCc1ccccc1)NCc1cccc(-c2cccc(-c3cc4c[nH+]ccc4[nH]3)c2O)c1,0.0 +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)Nc3c(F)cccc3F)c2)c(O)c(-c2cc3c(N)[nH+]ccc3[nH]2)c1,0.0 +C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(N)=[NH2+])cc1)c1cccc(OCc2ccccc2)c1,0.0 +Nc1[nH+]ccc2[nH]c(-c3cc(C(=O)[O-])cc(-c4cccc(CNC(=O)[C@@H](O)Cc5ccccc5)c4)c3O)cc12,0.0 +CC(C)(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(-c3cc(-c4nnn[n-]4)cc(-c4cccc([N+](=O)[O-])c4)c3O)cc2c1,0.0 +C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(N)=[NH2+])c(F)c1)c1ccc2c(c1)NC(=O)CO2,0.0 +COc1ccc(CCN(Cc2ccc3ccc(C(N)=[NH2+])cc3c2)C(=O)c2cccc3ccccc23)cc1OC,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 +O=C(NCCc1cccs1)NCc1cccc(-c2cccc(-c3cc4c[nH+]ccc4[nH]3)c2O)c1,0.0 +NC(=[NH2+])c1ccc2ccc(CN(CCc3ccccn3)C(=O)c3cccc4ccccc34)cc2c1,0.0 +NC(=[NH2+])c1ccc2[nH]c(-c3cc(CC(=O)[O-])cc(-c4cccc(-c5nnn[n-]5)c4)c3O)cc2c1,0.0 +C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(N)=[NH2+])cc1)c1ccc(C(F)(F)F)cc1C(F)(F)F,0.0 +C[C@@H]1CCCC[N@@H+]1CCCN(Cc1ccc2ccc(C(N)=[NH2+])cc2c1)C(=O)c1cccc2ccccc12,0.0 +C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(N)=[NH2+])cc1)c1ccc2c(c1)NC(=O)CO2,0.0 +CC(C)CNC(=O)c1ccc(-c2ccccc2C(=O)Nc2ccc(C(N)=[NH2+])cc2)c(C(=O)[O-])c1,0.0 +NC(=[NH2+])c1ccc(NC(=O)NCC(=O)NC(c2ccccc2)c2ccccc2)cc1,0.0 +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 +O=C(NCc1cccc(-c2cccc(-c3cc4c[nH+]ccc4[nH]3)c2O)c1)[C@H](CO)c1cccnc1,0.0 +C[C@H](NC(=O)CNC(=O)Nc1ccc(C(N)=[NH2+])cc1)c1cccc(Br)c1,0.0 +C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(N)=[NH2+])cc1)c1ccc(Oc2ccccc2)cc1,0.0 +NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4cccnc4)c3[O-])[nH+]c2c1,0.0 +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)Nc1cccnc1,0.0 +Nc1ccc2[nH]c(-c3cc(CC(=O)[O-])cc(-c4cccc(CNC(=O)Nc5ccccc5)c4)c3O)cc2[nH+]1,0.0 +NC(=[NH2+])c1ccc2ccc(CN(CCc3c[nH]c[nH+]3)C(=O)c3cccc4ccccc34)cc2c1,0.0 +NC(=[NH2+])c1ccc2ccc(CN(CCCN3CCOCC3)C(=O)c3cccc4ccccc34)cc2c1,0.0 +CC(C)CCN(Cc1ccc2ccc(C(N)=[NH2+])cc2c1)C(=O)c1cccc2ccccc12,0.0 +C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(N)=[NH2+])cc1)c1ccc(NC(=O)C2CC2)cc1,0.0 +C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(N)=[NH2+])cc1)c1ccc(C(=O)Nc2ccccc2)cc1,0.0 +O=C(NCc1cccc(-c2cccc(-c3cc4c[nH+]ccc4[nH]3)c2O)c1)Nc1cccs1,0.0 +C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(N)=[NH2+])cc1)c1ccc(Cc2ccccc2)cc1,0.0 +O=C(NCc1cccc(-c2cccc(-c3cc4c[nH+]ccc4[nH]3)c2O)c1)Nc1ccsc1,0.0 +CC(C)N(c1c(F)c(Oc2cccc(C(N)=[NH2+])c2)nc(Oc2ccc(-c3ccncc3)cc2C(=O)[O-])c1F)C(C)C,0.0 +NC(=O)c1cccc(Cn2c3c(c4cccc(C(=O)[O-])c42)CCCCC3)c1,0.0 +CCc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1-c1cccc(C(=O)[O-])c1,0.0 +CCc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1-c1cccc(OCC(=O)[O-])c1,0.0 +CCc1c(-c2ccccc2-c2cccc(OCC(=O)[O-])c2)oc(-c2ccccc2)c1-c1ccccc1,0.0 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+NC(=[NH2+])c1cc2c(O[C@@H](c3ccccc3)c3nc(-c4ccccc4)no3)cccc2s1,0.0 +NC(=[NH2+])c1cc2c(O[C@H](COC(=O)NCc3ccccc3)c3ccccc3)cccc2s1,0.0 +NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)N3CCC[C@@H]3C(=O)[O-])cc12,0.0 +Cc1ccc(C[N@@H+]2CCc3cc(NC(=O)c4ccc5cc(C(N)=[NH2+])ccc5c4)ccc3C2)cc1,0.0 +CC(C)Oc1cc(NC(=O)c2ccc3cc(C(N)=[NH2+])ccc3c2)cc(OC2CCCC2)c1,0.0 +COc1ccc(C(=O)[O-])cc1-c1ccc2c(Cl)cnc(N=C(N)N)c2c1,0.0 +NC(=[NH2+])c1ccc2cccc(NC(=O)OCc3ccccc3)c2c1,0.0 +NC(=[NH2+])c1ccc2[nH]c(-c3cc(Cc4nnn[n-]4)cc(Br)c3O)c(Cc3ccccc3)c2c1,0.0 +CN(C)c1ccc(C(=O)[O-])c(Oc2nc(Oc3cccc(-c4cccc(C[NH3+])c4)c3)c(F)c(N3CC[NH2+]CC3)c2F)c1,0.0 +CC(C)Oc1cccc([C@@H]2C[C@@H]2c2ccc3cc(C(N)=[NH2+])ccc3c2)c1,0.0 +NC(=[NH2+])c1cc2c(O[C@H](CNCc3ccccc3)c3ccccc3)cccc2s1,0.0 +NC(=[NH2+])c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)CCc2ccccc2)cc1,0.0 +CC(C)C1=NCCc2ccc(NC(=O)c3cc(Nc4ncccn4)c4cc(C(N)=[NH2+])ccc4c3)cc21,0.0 +NC(=[NH2+])c1ccc2nc(-c3cccc(Oc4ccccc4)c3O)[nH]c2c1,0.0 +Cc1noc(C)c1NC(=O)OC[C@@H](Oc1cccc2sc(C(N)=[NH2+])cc12)c1ccccc1,0.0 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+O=C(c1ccccc1)[C@H]1CC[N@H+](C[C@@H](O)COc2cccc3[nH]c4ccccc4c23)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(-c2noc(Cc3cccc(F)c3)n2)cc1,0.0 +CC(C)c1ccccc1OC[C@@H](O)C[N@H+]1CC[C@H](CN2C(=O)c3ccccc3C2=O)CC1,0.0 +O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(COc3ccc(F)cc3)n2)cc1,0.0 +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 +O=S(=O)(Nc1ccccc1)c1ccc2c(c1)CCN2c1nc(CCCC2CCCC2)cs1,0.0 +COc1ccccc1CNC(=O)c1cc2cc(C[C@@H](C)[NH2+]C[C@H](O)c3ccc(O)c(CO)c3)ccc2[nH]1,0.0 +CC(C)(Cc1ccc(Oc2ccc(C(N)=O)cn2)cc1)[NH2+]C[C@H](O)COc1cccc2[nH]c(=O)n(CCC3CCCC3)c12,0.0 +C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)[NH2+]C[C@H](O)c1cccc(NC(=O)c2ccccc2)c1,0.0 +C[C@H](Cc1c[nH]c2c(OCc3ccccc3)cccc12)[NH2+]C[C@H](O)c1cccc([N-]S(=O)(=O)c2cccs2)c1,0.0 +O=C1N(CCCC2CCCC2)CCN1c1ccc(S(=O)(=O)Nc2ccc(CC[NH2+]C[C@H](O)c3cccnc3)cc2)cc1,0.0 +O=C(NCCc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(CC[NH2+]C[C@H](O)c3cccnc3)cc2)cc1,0.0 +CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+]C2CCN(c3ccc(C(=O)N[C@@H](Cc4ccccc4)C(=O)[O-])cc3)CC2)ccc1O,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](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)[NH2+]C[C@H](O)c1cccc(NCc2ccccc2)c1,0.0 +O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)COc2ccc(O)cc2)cc1)c1ccc2ccccc2c1,0.0 +O=C(NC1CCCCC1)N1CCC(Nc2ccc(CC[NH2+]C[C@H](O)COc3ccc(O)cc3)cc2)CC1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2c[nH]c4ccccc24)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +O=C1Cc2cc(N[C@H](COc3cncc(-c4ccc5c(c4)CC(=O)N5)c3)Cc3c[nH]c4ccccc34)ccc2N1,0.0 +CC(C)(Cc1c[nH]c2ccccc12)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +O=c1[nH]c2ccc(N[C@H](COc3cncc(-c4ccc5[nH]c(=O)[nH]c5c4)c3)Cc3c[nH]c4ccccc34)cc2[nH]1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2ccccn2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnc(-c4ccccc4)cc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2cccnc2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +CC(C)(Cc1cccnc1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnc(-c4ccncc4)cc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnc(C#Cc4ccccc4)cc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +O=C1Nc2ccc(N[C@H](COc3cncc(-c4ccc5c(c4)C(=O)C(=O)N5)c3)Cc3c[nH]c4ccccc34)cc2C1=O,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnc(-c4ccco4)cc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2cccs2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +O=c1[nH]c2ccc(N[C@H](COc3cncc(-c4ccc5[nH]c(=O)oc5c4)c3)Cc3c[nH]c4ccccc34)cc2o1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2ccco2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +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 +CC(C)(Cc1ccco1)[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 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2ccc[nH]2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2[nH]cc[nH+]2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +Cc1nc2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4ncnc(N)c4cc3-c3ccccc3)cc2)CC1,0.0 +O=Nc1c([O-])[nH]c2ccc(N[C@H](COc3cncc(-c4ccc5[nH]c([O-])c(N=O)c5c4)c3)Cc3c[nH]c4ccccc34)cc12,0.0 +CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CNCCc4n[nH]c(-c5ccccc5)n4)cc3)nc2n1,0.0 +Cn1nnc(-c2ccc3nc(-c4ccccc4)c(-c4ccc(C[N@H+]5CC[C@H](n6c(=O)[nH]c7ccccc76)CC5)cc4)nc3c2)n1,0.0 +CC(C)(CC1CC1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +c1ccc2c(C[C@@H](COc3cncc(-c4ccc5nonc5c4)c3)Nc3ccc4nonc4c3)c[nH]c2c1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)C(F)(F)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +CC(C)(Cc1ccccc1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +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 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4cccc(-c5ccccc5)c4)c3)cc12,0.0 +COc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H]([NH3+])Cc5c[nH]c6ccccc56)c4)cc3c2cc1OC,0.0 +O=c1[nH]c2ccc(N[C@H](COc3cncc(-c4ccc5[nH]c(=O)sc5c4)c3)Cc3c[nH]c4ccccc34)cc2s1,0.0 +CC(C)=C1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2ccccc2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +CNC(=O)Nc1ccc(CNc2c(C(=O)Nc3ccc4c(c3)OC(F)(F)C(F)(F)O4)cnn2C)cn1,0.0 +[NH3+][C@H](COc1cncc(-c2cccc3cnccc23)c1)Cc1c[nH]c2ccccc12,0.0 +COc1ccc(-c2nc([C@H]3CC[N@H+](Cc4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)n[nH]2)cn1,0.0 +COc1ccc(O)c(C(=O)c2ccc(/C=C/[C@@H]3CCC[NH2+]C[C@H]3NC(=O)c3ccncc3)cc2)c1F,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3[nH]nc(N4CCOCC4)c3c2)c1)Cc1c[nH]c2ccccc12,0.0 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+C[C@@H]1c2c(ccc(O)c2F)O[C@@H](c2ccc(OCC[NH+]3CCCCCC3)cc2)[C@H]1c1ccc(O)cc1,0.0 +Oc1ccc(C2=C(Cc3ccccc3)c3ccc(O)cc3C2)cc1,0.0 +Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCC[NH+]3CCCCCC3)cc2)c2ccc(O)cc12,0.0 +C[C@]1(c2ccc(OCC[NH+]3CCCCCC3)cc2)c2ccc(O)cc2CCN1c1ccccc1,0.0 +O=c1c2oc3cc(O)ccc3c2oc2cc(O)cc(O)c12,0.0 +Oc1ccc2c(-c3cccc4c(O)cccc34)noc2c1,0.0 +Oc1ccc2c(c1)O[C@H](c1ccc(OCC[NH+]3CCCCC3)cc1)C1=C2CCCOc2cc(O)ccc21,0.0 +CS(=O)(=O)[C@H]1CC=C(c2ccc3cc(O)ccc3c2Oc2ccc(OCC[NH+]3CCCCC3)cc2)CC1,0.0 +O=S(=O)(c1cccc2ccccc12)N1CCc2cc(O)ccc2[C@@H]1c1ccc(OCC[NH+]2CCCC2)cc1,0.0 +Oc1cccc(N2CCc3cc(O)ccc3[C@@H]2c2ccc(N3CC[NH+](C4CCCCC4)CC3)cc2)c1,0.0 +Oc1ccc2c(c1)sc1c3cc(O)ccc3n(Cc3ccc(OCCN4CCOCC4)cc3)c21,0.0 +Oc1cccc(N2CCc3cc(O)ccc3[C@@H]2c2ccc(N3CC[NH+](C4CCCC4)CC3)cc2)c1,0.0 +Oc1ccc2c(c1)O[C@@H](c1ccc(OCC[NH+]3CCCCCC3)cc1)C1=C2CCOc2cc(O)ccc21,0.0 +C[NH+]1CCN(CCOc2ccc([C@H]3Oc4cc(O)ccc4C4=C3c3ccc(O)cc3OCC4)cc2)CC1,0.0 +Cc1ccc(S(=O)(=O)OCCCCCCCCCC[C@H]2C[C@@]3(C)[C@H](CC[C@@H]3O)[C@H]3CCc4cc(O)ccc4[C@H]23)cc1,0.0 +O=C(c1ccc(OCC[NH+]2CCCCC2)cc1)c1c(-c2ccc(-c3ccccc3)cc2)sc2cc(O)ccc12,0.0 +Cc1cc(-c2cc(-c3ccccc3)cc(N(CCc3ccccc3)Cc3ccccc3)[nH+]2)ccc1O,0.0 +Oc1ccc2c(c1)Cc1ccc3cc(O)ccc3c1[C@@H]2c1ccc(OCC[NH+]2CCCCC2)cc1,0.0 +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 +CC1=C(c2ccc(O)cc2)[C@H](c2ccc(OCC[NH+]3CCCCC3)cc2)Oc2cc(O)ccc21,0.0 +C[C@@H]1c2c(ccc(O)c2F)O[C@@H](c2ccc(OCC[NH+]3CCCCC3)cc2)[C@H]1c1ccc(O)cc1,0.0 +Oc1ccc2c3c(ccc2c1)-c1cc(F)cc(F)c1O[C@@H]3c1ccc(OCC[NH+]2CCCCC2)cc1,0.0 +O=C1CCC(=O)N1CCCOc1ccc([C@@H]2Oc3cc(O)ccc3C3=C2c2ccc(O)cc2OCC3)cc1,0.0 +NC(=O)c1nn(-c2ccc3onc(N)c3c2)c2c(F)c(-c3ccc(N4CCCCC4=O)cc3F)ccc12,0.0 +NC(=[NH2+])c1ccc2[nH]cc([C@@H](Cc3ccccc3)C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)c2c1,0.0 +C[NH+](C)Cc1ccccc1-c1ccc(-c2ccc3c(C(N)=O)nn(-c4ccc5onc(N)c5c4)c3c2F)c(F)c1,0.0 +NC(=[NH2+])c1cccc(C(=O)N2Cc3ccccc3C[C@H]2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1,0.0 +[NH2+]=C(c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3cc(Cl)ccc3c2)c(F)c1)N1CCCCC1,0.0 +Nc1noc2ccc(-n3nc(C(F)(F)F)c4c3C(=O)N(c3ccc(-c5ccccc5C[N@@H+]5CC[C@@H](O)C5)cc3)CC4)cc12,0.0 +C[NH+](C)Cc1ncccc1-c1ccc(-c2ccc3c(C(N)=O)nn(-c4ccc5onc(N)c5c4)c3c2F)c(F)c1,0.0 +C[NH+](C)Cc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4cccc(-c5n[nH]c(=O)[nH]5)c4)c3C2=O)cc1,0.0 +C[NH+](C)Cc1cnccc1-c1ccc(-c2ccc3c(C(N)=O)nn(-c4ccc5onc(N)c5c4)c3c2F)c(F)c1,0.0 +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(-c5ccccc5CN5CC[NH2+]CC5)cc3)CC4)cc12,0.0 +C[NH+](C)Cc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4ccc5onc(N)c5c4)c3C2=O)cc1,0.0 +Cc1nn(-c2ccc3onc(N)c3c2)c2c(=O)n(-c3ccc(-c4ccccc4C[N@@H+]4CC[C@@H](O)C4)cc3)c(C)nc12,0.0 +NC(=O)c1nn(-c2cccc(-c3n[nH]c(=O)[nH]3)c2)c2c1CCN(c1ccc(-c3ccccc3C[NH+]3CCCC3)cc1)C2=O,0.0 +C[NH+](C)Cc1ccccc1-c1ccc(N2CNc3c(C(F)(F)F)nn(-c4ccc5onc(N)c5c4)c3C2=O)cc1,0.0 +CC(=[NH2+])N1CCC(Oc2ccc3c4ccccc4n(Cc4ccc5ccc(C(N)=[NH2+])cc5c4)c3c2)CC1,0.0 +Cc1cc(C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)n(-c2ccc3cc(Cl)ccc3c2)n1,0.0 +Nc1noc2ccc(-n3nc(C(F)(F)F)c4c3C(=O)N(c3ccc(-c5ccccc5CN5CCOCC5)cc3)CC4)cc12,0.0 +C[N+]1(Cc2ccccc2-c2ccc(NC(=O)c3cc(C(F)(F)F)nn3-c3ccc4onc(N)c4c3)c(F)c2)CCOCC1,0.0 +NC(=[NH2+])c1ccc2[nH]cc(CC(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)c2c1,0.0 +C[NH+](C)Cc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4cccc5onc(N)c45)c3C2=O)cc1,0.0 +C[NH+](C)Cc1ccccc1-c1ccc(-c2cnc3c(C(F)(F)F)nn(-c4ccc5onc(N)c5c4)c3c2[O-])cc1,0.0 +NC(=[NH2+])c1ccc2[nH]cc([C@@H](Cc3cccnc3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3)c2c1,0.0 +[NH2+]=C(c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3cc(Cl)ccc3c2)c(F)c1)N1CCCC1,0.0 +NC(=[NH2+])c1ccc2c(c1)[C@H](CC(=O)Nc1ccc(-c3ccccc3S(N)(=O)=O)cc1)CN2,0.0 +C[NH+](C)Cc1n[nH]cc1-c1ccc(-c2ccc3c(C(N)=O)nn(-c4ccc5onc(N)c5c4)c3c2F)c(F)c1,0.0 +NC(=[NH2+])c1ccc2[nH]cc([C@@H](CCc3ccccc3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3F)c2c1,0.0 +Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4C[NH+]4CCCCC4)cc3F)cc12,0.0 +COc1ccc(-n2nc(-n3cnnn3)c3c2C(=O)N(c2ccc(-c4ccccc4C[N@@H+]4CC[C@@H](O)C4)cc2)CC3)cc1,0.0 +Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Cc3ccc(-c4ccccc4C[NH+]4CCCC4)cc3)cc12,0.0 +COc1ccc(-n2nc(Cn3cnnn3)c3c2C(=O)N(c2ccc(-c4ccccc4C[N@@H+]4CC[C@@H](O)C4)cc2)CC3)cc1,0.0 +CN(C)C(=O)COc1ccc2c3ccccc3n(Cc3ccc4ccc(C(N)=[NH2+])cc4c3)c2c1,0.0 +Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4C[NH+]4CCCC4)cc3F)cc12,0.0 +Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(C(=O)N4CCCC4)cc3F)cc12,0.0 +NC(=[NH2+])c1cccc(OC[C@@H](Cc2ccccc2)NC(=O)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1,0.0 +Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4C[n+]4ccccc4)cc3F)cc12,0.0 +NC(=[NH2+])c1ccc2ncn(CC(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)c2c1,0.0 +CS(=O)(=O)c1ccccc1-c1ccc2c(c1)CCN2C(=O)c1cc(C(N)=O)nn1-c1ccc2onc(N)c2c1,0.0 +Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccncc4S(N)(=O)=O)cc3F)cc12,0.0 +NC(=[NH2+])c1ccc2[nH]c(-c3cccc(-c4cc(CNC(=O)N5CCOCC5)ccc4O)c3O)cc2c1,0.0 +O=C(NCc1cccc(-c2cccc(-c3cc4c[nH+]ccc4[nH]3)c2O)c1)N(O)Cc1ccccc1,0.0 +O=C(NCc1cccc(-c2cccc(-c3cc4c[nH+]ccc4[nH]3)c2O)c1)Nc1cccnc1,0.0 +Nc1ccc2[nH]c(-c3cc(CC(=O)[O-])cc(-c4cccc(CNC(=O)Nc5ccccc5)c4)c3O)cc2[nH+]1,0.0 +NC(=[NH2+])c1ccc2[nH]c(-c3cc(-c4nnn[n-]4)cc(-c4cccc([N+](=O)[O-])c4)c3O)cc2c1,0.0 +O=C(NCc1cccc(-c2cccc(-c3cc4c[nH+]ccc4[nH]3)c2O)c1)[C@@H](CO)c1ccccc1,0.0 +Nc1[nH+]ccc2[nH]c(-c3cc(C(=O)[O-])cc(-c4cccc(CNC(=O)[C@@H](O)Cc5ccccc5)c4)c3O)cc12,0.0 +CC(C)(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 +O=C(NCCc1ccccc1)NCc1cccc(-c2cccc(-c3cc4c[nH+]ccc4[nH]3)c2O)c1,0.0 +Nc1ccc2[nH]c(-c3cc(CC(=O)[O-])cc(-c4cccc(CNC(=O)Nc5cccnc5)c4)c3O)cc2[nH+]1,0.0 +O=C(NCc1cccc(-c2cccc(-c3cc4c[nH+]ccc4[nH]3)c2O)c1)Nc1cccs1,0.0 +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 +O=C(NCc1cccc(-c2cccc(-c3cc4c[nH+]ccc4[nH]3)c2O)c1)[C@H](O)c1ccccc1,0.0 +COc1ccc(CCN(Cc2ccc3ccc(C(N)=[NH2+])cc3c2)C(=O)c2cccc3ccccc23)cc1OC,0.0 +NC(=[NH2+])c1ccc2[nH]c(-c3cc(CC(=O)[O-])cc(-c4cccc(-c5nnn[n-]5)c4)c3O)cc2c1,0.0 +NC(=[NH2+])c1ccc2ccc(CN(CCCc3ccccc3)C(=O)c3cccc4ccccc34)cc2c1,0.0 +O=C(NCc1cccc(-c2cccc(-c3cc4c[nH+]ccc4[nH]3)c2O)c1)[C@H](CO)c1cccnc1,0.0 +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 +CC(C)N(c1c(F)c(Oc2cccc(C(N)=[NH2+])c2)nc(Oc2ccc(-c3ccccc3)cc2C(=O)[O-])c1F)C(C)C,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 +C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(N)=[NH2+])cc1)c1ccc(C(=O)Nc2cccc(Oc3ccccc3)c2)cc1,0.0 +NC(=[NH2+])c1ccc2nc(-c3cc(Cl)cc(-c4cccc(N)c4)c3O)[nH]c2c1,0.0 +O=C(NCCc1cccs1)NCc1cccc(-c2cccc(-c3cc4c[nH+]ccc4[nH]3)c2O)c1,0.0 +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 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+Nc1cccc(-c2ccc(CC[NH+]3CCN(C(=O)Cc4ccccc4)CC3)cc2)[nH+]1,0.0 +Nc1cccc(-c2ccc(CC[NH+]3CCN(CC(=O)c4ccccc4)CC3)cc2)[nH+]1,0.0 +Nc1cccc(-c2ccc(CCN3CC[NH+](CCc4ccccc4)CC3)cc2)[nH+]1,0.0 +Nc1cccc(-c2ccc(OC[C@@H]3C[C@H]4CC[N@@H+]3CC4)c3ccccc23)[nH+]1,0.0 +C[NH+](C)C1CCN(CCOc2ccc(-c3cccc(N)[nH+]3)c3ccccc23)CC1,0.0 +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 +C[NH+]1CCN(CCOc2ccc(-c3cccc(N)[nH+]3)c3c2CCC3)CC1,0.0 +Nc1cccc(-c2ccc(OCC[NH+]3CCCC3)c3ccccc23)[nH+]1,0.0 +N/C(=N\c1ccc2sc(N[C@H]3CC[N@H+](Cc4ccccc4)CC3)nc2c1)c1cccs1,0.0 +[NH2+]=C1Nc2cc(CCC[NH2+]Cc3cccc(Cl)c3)ccc2[C@H]2CCC[C@@H]12,0.0 +Cc1ncsc1C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c1cccc(Cl)c1,0.0 +[NH2+]=C1Nc2cc(C[NH2+]Cc3cccc(Cl)c3)ccc2[C@H]2CCC[C@@H]12,0.0 +N/C(=N\c1ccc2nc(N[C@H]3CC[N@H+](Cc4ccccc4)CC3)sc2c1)c1cccs1,0.0 +C[N@@H+]1CC[C@@H](Oc2ccc(-c3cccc(N)[nH+]3)c3ccccc23)C1,0.0 +Nc1cccc(-c2ccc(OCC[NH+]3CCCC3)c3c2CCCC3)[nH+]1,0.0 +N/C(=N\c1ccc2nc(NCCc3ccccn3)sc2c1)c1cccs1,0.0 +Cn1cncc1C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c1cccc(Cl)c1,0.0 +N/C(=N\c1ccc2nc(N[C@H]3CC[N@H+](CCc4c[nH]cn4)CC3)sc2c1)c1cccs1,0.0 +O=C(c1c[nH]cn1)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1cccc(Cl)c1,0.0 +C[NH+](C)CCOc1ccc(-c2cccc(N)[nH+]2)c2ccccc12,0.0 +C[NH+](C)CCOc1ccc(-c2cccc(N)[nH+]2)c2c1[C@@H]1CC[C@H]2C1,0.0 +N/C(=N\c1ccc2nc(NCCN3CCOCC3)sc2c1)c1cccs1,0.0 +C[NH+](C)CCOc1ccc(-c2cccc(N)[nH+]2)c2c1CCCCC2,0.0 +C[NH+]1CCN(CCOc2ccc(-c3cccc(N)[nH+]3)c3c2CCCC3)CC1,0.0 +Cc1cc(C[C@H]2C[NH2+]C[C@H]2NCC[NH2+]CCc2cccc(F)c2)cc(N)[nH+]1,0.0 +C[N@@H+]1CCC[C@@H]1CCNc1nc2cc(/N=C(\N)c3cccs3)ccc2s1,0.0 +C[NH+](C)CCOc1ccc(-c2cccc(N)[nH+]2)c2c1CCCC2,0.0 +Cc1cc(N)[nH+]c(C[C@H]2C[NH2+]C[C@H]2NCCOCCc2cccc(F)c2)c1,0.0 +[NH2+]=C(Nc1ccc(CCNCc2cccc(Cl)c2)cc1)c1cccs1,0.0 +Cc1cc(N)[nH+]c(C[C@@H]2C[NH2+]C[C@@H]2OCC[NH2+]CCOc2cccc(F)c2)c1,0.0 +C[NH+](C)CCOc1ccc(-c2cccc(N)[nH+]2)c2c1CCC2,0.0 +Cc1noc(C)c1C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c1cccc(Cl)c1,0.0 +CCCN(CCc1cccc(-c2ccccc2)c1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]1NC(C)=O,0.0 +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 +CC(=O)N[C@@H]1[C@@H]([NH3+])CC(C(=O)[O-])=C[C@H]1OCCCc1ccc(-c2ccccc2)cc1,0.0 +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 +CCCN(CCCc1ccccc1)C(=O)[C@@H]1OC(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](N)[C@H]1NC(=O)C(F)(F)F,0.0 +CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]1NC(=O)C1CC1,0.0 +CC[C@@H](CC1CCCCC1)O[C@@H]1C=C(C(=O)[O-])C[C@H]([NH3+])[C@H]1NC(C)=O,0.0 +CCCN(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 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+O=C(Nc1ccc(S(=O)(=O)Nc2ccc(CC[NH2+]C[C@H](O)COc3ccc(O)cc3)cc2)cc1)c1ccccc1,0.0 +C=CCc1ccccc1OC[C@@H](O)C[N@H+]1CC[C@H](CN2C(=O)c3cccc4cccc(c34)C2=O)CC1,0.0 +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 +NS(=O)(=O)c1cc(N2CCN(C[C@H](O)COc3cccc4c3SCC(=O)N4)CC2)ccc1Cl,0.0 +O=C([O-])c1ccc(Oc2ccc3c(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)cc1NC1CCCCC1,0.0 +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(CC[NH2+]C[C@H](O)COc2ccc(O)cc2)cc1)C(c1ccccc1)c1ccccc1,0.0 +O=C(Cc1cccc2ccccc12)Nc1ccc(CC[NH2+]C[C@H](O)COc2ccc(O)cc2)cc1,0.0 +O=C([O-])c1ccc(-c2ccc3c(c2)C[C@@H]([NH2+]C[C@H](O)c2ccc(Cl)nc2)CC3)cc1,0.0 +O=C(Nc1ccc(S(=O)(=O)Nc2ccc(CC[NH2+]C[C@H](O)COc3ccc(O)cc3)cc2)cc1)OCc1ccccc1,0.0 +COc1ccc(C[C@H]2CC[N@H+](C[C@@H](O)COc3cccc4[nH]c5ccccc5c34)CC2)cc1,0.0 +C[C@H](Cc1c[nH]c2c(OCc3ccccc3)cccc12)[NH2+]C[C@H](O)c1cccc([N-]S(=O)(=O)c2cccs2)c1,0.0 +O=C(NCCc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(CC[NH2+]C[C@H](O)c3cccnc3)cc2)cc1,0.0 +O=C(Cc1cc2ccccc2c[nH+]1)Nc1ccc(CC[NH2+]C[C@H](O)COc2ccc(O)cc2)cc1,0.0 +O=C([O-])c1ccc(Oc2ccc3c(c2)C[C@@H]([NH2+]C[C@H](O)c2cccc(Cl)c2)CC3)s1,0.0 +C[C@H](Cc1ccc(-c2ccc(C(=O)[O-])c(OC3CCCCC3)c2)cc1)[NH2+]C[C@H](O)c1ccccc1,0.0 +O=C(Cc1ccccn1)Nc1ccc(CC[NH2+]C[C@H](O)COc2cccc3[nH]c4ccccc4c23)cc1,0.0 +O=C(NCc1ccc(F)cc1)N1CCC(Nc2ccc(CC[NH2+]C[C@H](O)COc3ccc(O)cc3)cc2)CC1,0.0 +Cn1nnc(-c2ccc3nc(-c4ccccc4)c(-c4ccc(C[N@H+]5CC[C@H](n6c(=O)[nH]c7ccccc76)CC5)cc4)nc3c2)n1,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4ccccc4cc3-c3ccccc3)cc2)CC1,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4cc(-c5nnn[n-]5)ccc4nc3-c3ccccc3)cc2)CC1,0.0 +Fc1ccc2nc([C@H]3CC[N@H+](Cc4ccc(-c5ncc(-c6nnn[n-]6)cc5-c5ccccc5)cc4)CC3)[nH]c2c1,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4cc(-n5cnnn5)ccc4nc3-c3ccccc3)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 +Nc1ncnc2nc(-c3ccc(C[N@H+]4CC[C@H](c5nc6ccc(F)cc6[nH]5)CC4)cc3)c(-c3ccccc3)cc12,0.0 +[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(-c3nc4ccc(-c5nnn[n-]5)cc4nc3-c3ccccc3)cc2)CC1,0.0 +N#Cc1cnc(-c2ccc(C[N@H+]3CC[C@H](c4nc5ccc(F)cc5[nH]4)CC3)cc2)c(-c2ccccc2)c1,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4cc5cn[nH]c5cc4nc3-c3ccccc3)cc2)CC1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnc(-c4ccccc4)cc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2ccccc2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +c1ccc2c(C[C@@H](COc3cncc(-c4ccc5nonc5c4)c3)Nc3ccc4nonc4c3)c[nH]c2c1,0.0 +O=Nc1c([O-])[nH]c2ccc(N[C@H](COc3cncc(-c4ccc5[nH]c([O-])c(N=O)c5c4)c3)Cc3c[nH]c4ccccc34)cc12,0.0 +c1ccc(-c2cc3cccnc3nc2-c2ccc(C[N@H+]3CC[C@H](c4cc(-c5cccnc5)[nH]n4)CC3)cc2)cc1,0.0 +CSc1ncc2cc(-c3ccccc3)c(-c3ccc(C[N@H+]4CC[C@H](C(=O)Nc5ccncc5)CC4)cc3)nc2n1,0.0 +Cc1nc(-c2ccc(C[N@H+]3CC[C@H](n4c(=O)[nH]c5ccccc54)CC3)cc2)c(-c2ccccc2)[nH]c1=O,0.0 +O=C1Nc2ccc(N[C@H](COc3cncc(-c4ccc5c(c4)C(=O)C(=O)N5)c3)Cc3c[nH]c4ccccc34)cc2C1=O,0.0 +Nc1n[nH]c2nc(-c3ccc(C[N@H+]4CC[C@H](n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)cc12,0.0 +Cc1nc2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4ncnc(N)c4cc3-c3ccccc3)cc2)CC1,0.0 +Nc1ncnc2nc(-c3ccc(C[N@H+]4CC[C@H](n5cnc6c(N)ncnc65)CC4)cc3)c(-c3ccccc3)cc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnc(C#Cc4ccccc4)cc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3[nH]nc(-c4ccccc4)c3c2)c1)Cc1c[nH]c2ccccc12,0.0 +CSc1ncc2cc(-c3ccccc3)c(-c3ccc(C[N@H+]4CC[C@H](c5cc(-c6ccncc6)[nH]n5)CC4)cc3)nc2n1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2ccccn2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4cc5nc[nH]c5cc4nc3-c3ccccc3)cc2)CC1,0.0 +Nc1ncnc2nc(-c3ccc(C[N@H+]4CC[C@H](n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)cc12,0.0 +CC(C)(Cc1ccccc1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +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 +CC(C)(Cc1cc[nH]c1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +CC(C)(Cc1ccccn1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +CC(C)=C1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +O=C1Cc2cc(N[C@H](COc3cncc(-c4ccc5c(c4)CC(=O)N5)c3)Cc3c[nH]c4ccccc34)ccc2N1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2cccnc2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +N#Cc1cc(-c2ccccc2)c(-c2ccc(C[N@H+]3CC[C@H](n4c(=O)[nH]c5ccccc54)CC3)cc2)nc1Cl,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3ncc(-c4nnn[n-]4)cc3-c3ccccc3)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 +c1ccc(-c2cc3cnc(-n4ccnc4)nc3nc2-c2ccc(C[N@H+]3CC[C@H](c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1,0.0 +c1ccc(-c2cc([C@H]3CC[N@H+](Cc4ccc(-c5nc6ncccc6cc5-c5ccccc5)cc4)CC3)n[nH]2)cc1,0.0 +CC(C)(Cc1ccco1)[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 +O=c1[nH]c2ccc(N[C@H](COc3cncc(-c4ccc5[nH]c(=O)[nH]c5c4)c3)Cc3c[nH]c4ccccc34)cc2[nH]1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2ccc[nH]2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +Cn1nnc(-c2ccc3nc(-c4ccccc4)c(-c4ccc(C[N@H+]5CC[C@H](n6c(=O)[nH]c7ccccc76)CC5)cc4)nc3c2)n1,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4cc(-c5nnn[n-]5)ccc4nc3-c3ccccc3)cc2)CC1,0.0 +Cc1ccc2nc([C@H]3CC[N@H+](Cc4ccc(-c5ncc(-c6nnn[n-]6)cc5-c5ccccc5)cc4)CC3)[nH]c2c1,0.0 +Nc1ncnc2nc(-c3ccc(C[N@H+]4CC[C@H](c5nc6ccc(F)cc6[nH]5)CC4)cc3)c(-c3ccccc3)cc12,0.0 +O=c1[nH]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 +Cn1nc(N)c2cc(-c3ccccc3)c(-c3ccc(C[N@H+]4CC[C@H](n5c(=O)[nH]c6ccccc65)CC4)cc3)nc21,0.0 +c1ccc(-c2cc3cccnc3nc2-c2ccc(C[N@H+]3CC[C@H](c4cc(-c5cccnc5)[nH]n4)CC3)cc2)cc1,0.0 +CSc1ncc2cc(-c3ccccc3)c(-c3ccc(C[N@H+]4CC[C@H](C(=O)Nc5ccncc5)CC4)cc3)nc2n1,0.0 +Cc1nc2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4ncnc(N)c4cc3-c3ccccc3)cc2)CC1,0.0 +Nc1ncnc2nc(-c3ccc(C[N@H+]4CC[C@H](n5cnc6c(N)ncnc65)CC4)cc3)c(-c3ccccc3)cc12,0.0 +CSc1ncc2cc(-c3ccccc3)c(-c3ccc(C[N@H+]4CC[C@H](c5cc(-c6ccncc6)[nH]n5)CC4)cc3)nc2n1,0.0 +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 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4cc5nc[nH]c5cc4nc3-c3ccccc3)cc2)CC1,0.0 +Nc1ncnc2nc(-c3ccc(C[N@H+]4CC[C@H](n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)cc12,0.0 +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 +Cn1nnnc1-c1cnc(-c2ccc(C[N@H+]3CC[C@H](n4c(=O)[nH]c5ccccc54)CC3)cc2)c(-c2ccccc2)c1,0.0 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+CCCN(CCCc1ccccc1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]1NC(C)=O,0.0 +CCC1(CC)C[NH+]([C@@H]2C=C(C(=O)[O-])C[C@H](N)[C@H]2NC(C)=O)C1,0.0 +CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]1NC(=O)CC,0.0 +CCCN(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 +CC(=O)N[C@@H]1[C@@H]([NH3+])CC(C(=O)[O-])=C[C@H]1OCc1ccccc1,0.0 +CC(=O)N[C@H]1[C@H]([N@H+](C)C2CCCCC2)C=C(C(=O)[O-])C[C@@H]1N,0.0 +CC[C@@H](CC1CCCCC1)O[C@@H]1C=C(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(=O)N[C@@H]1[C@@H]([NH3+])C=C(C(=O)[O-])O[C@H]1C(=O)N(CCc1ccccc1)C1CC1,0.0 +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]([NH3+])C=C(C(=O)[O-])O[C@H]1C(=O)N1CCC[C@H]1C,0.0 +CC(=O)N[C@@H]1[C@@H]([NH3+])CC(C(=O)[O-])=C[C@H]1Oc1ccccc1,0.0 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+SMILES,akt1 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2c[nH]c4ccccc24)C(=O)N3)c1)Cc1c[nH]c2ccccc12,1.0 +Nc1ncnc2nc(-c3ccc(C[N@H+]4CC[C@H](c5nc6ccc(F)cc6[nH]5)CC4)cc3)c(-c3ccccc3)cc12,1.0 +[NH3+][C@H](COc1cncc(-c2ccc3[nH]nc(-c4ccc[nH]4)c3c2)c1)Cc1c[nH]c2ccccc12,1.0 +O=C1Nc2ccc(N[C@H](COc3cncc(-c4ccc5c(c4)C(=O)C(=O)N5)c3)Cc3c[nH]c4ccccc34)cc2C1=O,1.0 +[NH3+][C@H](COc1cncc(-c2ccc3[nH]nc(-c4ccccc4)c3c2)c1)Cc1c[nH]c2ccccc12,1.0 +[NH3+][C@H](COc1cncc(-c2ccc3[nH]nc(N4CCOCC4)c3c2)c1)Cc1c[nH]c2ccccc12,1.0 +CC(C)(Cc1c[nH]c2ccccc12)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,1.0 +O=c1[nH]c2ccc(N[C@H](COc3cncc(-c4ccc5[nH]c(=O)sc5c4)c3)Cc3c[nH]c4ccccc34)cc2s1,1.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnccc3c2)c1)Cc1ccc2ccccc2c1,1.0 +Nc1ncnc2nc(-c3ccc(C[N@H+]4CC[C@H](n5cnc6c(N)ncnc65)CC4)cc3)c(-c3ccccc3)cc12,1.0 +CC(C)=C1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,1.0 +c1ccc2c(C[C@@H](COc3cncc(-c4ccc5nonc5c4)c3)Nc3ccc4nonc4c3)c[nH]c2c1,1.0 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+c1ccc(-c2cc([C@H]3CC[N@H+](Cc4ccc(-c5nc6ncccc6cc5-c5ccccc5)cc4)CC3)n[nH]2)cc1,1.0 +COc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H]([NH3+])Cc5c[nH]c6ccccc56)c4)cc3c2cc1OC,1.0 +O=c1[nH]c2ccc(N[C@H](COc3cncc(-c4ccc5[nH]c(=O)oc5c4)c3)Cc3c[nH]c4ccccc34)cc2o1,1.0 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4cnc5ccccc5c4)c3)cc12,1.0 +CC(C)(Cc1cc[nH]c1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,1.0 +CC(C)(Cc1ccccc1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,1.0 +Cc1occc1-c1ncc(OC[C@@H]([NH3+])Cc2c[nH]c3ccccc23)cc1-c1cnc2[nH]nc(C)c2n1,1.0 +Nc1n[nH]c2nc(-c3ccc(C[N@H+]4CC[C@H](n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)cc12,1.0 +CSc1ncc2cc(-c3ccccc3)c(-c3ccc(C[N@H+]4CC[C@H](n5ncc6c(N)ncnc65)CC4)cc3)nc2n1,1.0 +[NH3+][C@H](COc1cncc(-c2ccc3[nH]nc(C4CC4)c3c2)c1)Cc1c[nH]c2ccccc12,1.0 +O=C1NCCc2nc(-c3ccc(C[N@H+]4CC[C@H](c5n[nH]c(-c6ccccn6)n5)CC4)cc3)c(-c3ccccc3)cc21,1.0 +c1ccc(-c2cc3cccnc3nc2-c2ccc(C[N@H+]3CC[C@H](c4cc(-c5ccccn5)[nH]n4)CC3)cc2)cc1,1.0 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4cccc5c4OC(F)(F)O5)c3)cc12,1.0 +Cc1n[nH]c2ncc(-c3cc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)cc12,1.0 +c1ccc(-c2cc3cccnc3nc2-c2ccc(C[N@H+]3CC[C@H](c4cc(-c5cccnc5)[nH]n4)CC3)cc2)cc1,1.0 +c1ccc(-c2cc3cccnc3nc2-c2ccc(C[N@H+]3CC[C@H](c4cc(-c5ccncc5)[nH]n4)CC3)cc2)cc1,1.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)C(=O)C(=O)N3)c1)Cc1c[nH]c2ccccc12,1.0 +c1ccc(-c2nc3ccccc3nc2-c2ccc(C[N@H+]3CC[C@H](c4cc(-c5ccncc5)[nH]n4)CC3)cc2)cc1,1.0 +COc1ccc2ccccc2c1C[C@H]([NH3+])COc1cncc(-c2ccc3[nH]nc(C)c3c2)c1,1.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4cc5nc[nH]c5cc4nc3-c3ccccc3)cc2)CC1,1.0 +[NH3+][C@H](COc1cnc(-c2ccco2)c(-c2ccc3cnccc3c2)c1)Cc1c[nH]c2ccccc12,1.0 +[NH3+][C@H](COc1cncc(-c2cc3c(-c4ccccc4)n[nH]c3cn2)c1)Cc1ccccc1,1.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2[nH]cc[nH+]2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,1.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4cc5cn[nH]c5cc4nc3-c3ccccc3)cc2)CC1,1.0 +CC(C)(Cc1ccccn1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,1.0 +c1ccc(-c2cc3cccnc3nc2-c2ccc(C[N@H+]3CC[C@H](c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1,1.0 +O=C1C[C@H]2O[C@@H](c3ccc(O)cc3)C3=C(C(=O)c4ccccc4C3=O)[C@H]2O1,1.0 +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,1.0 +CC(C)(Cc1cccnc1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,1.0 +c1ccc(-c2cc3ncccc3nc2-c2ccc(C[N@H+]3CC[C@H](c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1,1.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2ccccc2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,1.0 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc12,1.0 +[NH3+][C@H](CNc1nnc(-c2ccc3cnccc3c2)o1)Cc1ccc(C(F)(F)F)cc1,1.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](C2CC2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,1.0 +[NH3+][C@H](CNc1cc(-c2ccc3cnccc3c2)no1)Cc1ccc(C(F)(F)F)cc1,1.0 +Cc1n[nH]c2ccc(-c3cc(OC[C@@H]([NH3+])Cc4c[nH]c5cc(F)ccc45)cnc3-c3ccoc3)cc12,1.0 +O=c1[nH]ccc2nc(-c3ccc(C[N@H+]4CC[C@H](c5n[nH]c(-c6ncccn6)n5)CC4)cc3)c(-c3ccccc3)cc12,1.0 +c1ccc2c(C[C@@H](COc3cncc(-c4cc5cnccc5s4)c3)Nc3cc4cnccc4s3)c[nH]c2c1,1.0 +c1ccc(-c2cc3ccncc3nc2-c2ccc(C[N@H+]3CC[C@H](c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1,1.0 +[NH3+][C@H](COc1cncc(-c2ccc3ncccc3c2)c1)Cc1c[nH]c2ccccc12,1.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnccc3c2)c1)Cc1csc2ccccc12,1.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)/C(=C/c2ccc[nH]2)C(=O)N3)c1)Cc1ccccc1,1.0 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4ccc5c(c4)OC(F)(F)C(F)(F)O5)c3)cc12,1.0 +c1ccc(-c2cc3cnccc3nc2-c2ccc(C[N@H+]3CC[C@H](c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1,1.0 +O=c1[nH]ccc2nc(-c3ccc(C[N@H+]4CC[C@H](c5n[nH]c(-c6cnccn6)n5)CC4)cc3)c(-c3ccccc3)cc12,1.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](Cc2ccco2)C(=O)N3)c1)Cc1ccccc1,1.0 +Cc1n[nH]c2ccc(-c3cc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)nc12,1.0 +Cc1n[nH]c2ccc(-c3cc(OC[C@@H]([NH3+])Cc4ccccc4)cnc3-c3cc(Cl)ccc3O)cc12,1.0 +Cc1n[nH]c2cnc(-c3cc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)cc12,1.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2ccccn2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,1.0 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4cccc(OCC5CC[NH2+]CC5)c4)c3)cc12,1.0 +[NH3+][C@H](COc1cncc(-c2cnc3c(c2)CC(=O)N3)c1)Cc1c[nH]c2ccccc12,1.0 +[NH3+][C@H](COc1cncc(-c2cccc3cnccc23)c1)Cc1c[nH]c2ccccc12,1.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2cccnc2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,1.0 +[NH3+][C@H](COc1cncc(-c2ccc3[nH]c(=O)oc3c2)c1)Cc1c[nH]c2ccccc12,1.0 +COc1ccc(O)c(C(=O)c2ccc(C(=O)O[C@@H]3CCC[NH2+]C[C@@H]3NC(=O)c3ccncc3)cc2)c1F,1.0 +Cc1n[nH]c2cnc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc12,1.0 +[NH3+][C@H](COc1cncc(/C=C/c2ccncc2)c1)Cc1ccc2ccccc2c1,1.0 +CCc1ncc(OC[C@@H]([NH3+])Cc2c[nH]c3ccccc23)cc1-c1ccc2cnccc2c1,1.0 +Cn1nnnc1-c1cnc(-c2ccc(C[N@H+]3CC[C@H](n4c(=O)[nH]c5ccccc54)CC3)cc2)c(-c2ccccc2)c1,1.0 +CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCC[C@@H]([NH3+])Cc3ccccc3)c21,1.0 +[NH3+][C@H](COc1cnc2ccc(-c3ccncc3)cc2c1)Cc1c[nH]c2ccccc12,1.0 +Cn1cccc1-c1n[nH]c2cnc(-c3cncc(OC[C@@H]([NH3+])Cc4ccccc4)c3)cc12,1.0 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4csc5ccccc45)c3)cc12,1.0 +CC(C)(Cc1cccs1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,1.0 +[NH3+][C@H](CNc1nnc(-c2ccc3cnccc3c2)s1)Cc1ccc(C(F)(F)F)cc1,1.0 +O=c1ccc(-c2nc([C@H]3CC[N@H+](Cc4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)n[nH]2)c[nH]1,1.0 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4cccc(OCCC5CC[NH2+]CC5)c4)c3)cc12,1.0 +[NH3+][C@H](CNc1ncc(-c2ccc3cnccc3c2)s1)Cc1ccc(C(F)(F)F)cc1,1.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3ncc(-c4nnn[n-]4)cc3-c3ccccc3)cc2)CC1,1.0 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4ccc5c(c4)OCO5)c3)cc12,1.0 +[NH3+][C@H](CNc1nnc(-c2ccc3[nH]nc(C4CC4)c3c2)s1)Cc1ccc(C(F)(F)F)cc1,1.0 +CC(C)(C[C@@H]1CCC[NH2+]1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,1.0 +O=C([O-])c1ccc2nc(-c3ccccc3)c(-c3ccc(C[N@H+]4CC[C@H](n5c(=O)[nH]c6ccccc65)CC4)cc3)nc2c1,1.0 +COc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H]([NH3+])Cc5cccc(Cl)c5)c4)cc3c2cc1OC,1.0 +Nc1noc2ccc(-c3cnc(NC[C@@H]([NH3+])Cc4ccc(C(F)(F)F)cc4)s3)cc12,1.0 +[NH3+][C@H](CNc1ncc(-c2ccc3c(c2)CNC3=O)s1)Cc1ccc(C(F)(F)F)cc1,1.0 +[NH3+][C@H](CNc1cnc(-c2ccc3cnccc3c2)s1)Cc1ccc(C(F)(F)F)cc1,1.0 +[NH3+][C@H](COc1cncc(-c2cc3c(-c4ccco4)n[nH]c3cn2)c1)Cc1ccccc1,1.0 +[NH3+][C@H](CNc1ncc(-c2ccc3c(c2)CC(=O)N3)s1)Cc1ccc(C(F)(F)F)cc1,1.0 +[NH3+][C@H](COc1cncc(/C=C/c2ccncc2)c1)Cc1cccc2ccccc12,1.0 +[NH3+][C@H](CNc1ncc(-c2ccc3cncnc3c2)s1)Cc1ccc(C(F)(F)F)cc1,1.0 +Cc1n[nH]c2cnc(-c3cncc(OC[C@@H]([NH3+])Cc4cccc(C(F)(F)F)c4)c3)cc12,1.0 +Nn1nnc2ccc(-c3cnc(NC[C@@H]([NH3+])Cc4ccc(C(F)(F)F)cc4)s3)cc21,1.0 +Cn1c(=O)[nH]c2ccc(-c3cnc(NC[C@@H]([NH3+])Cc4ccc(C(F)(F)F)cc4)s3)cc21,1.0 +[NH3+][C@H](COc1cncc(-c2ccc3[nH]c(=O)sc3c2)c1)Cc1c[nH]c2ccccc12,1.0 +COc1ccc(O)c(C(=O)c2ccc(C(=O)N[C@@H]3CCC[NH2+]C[C@@H]3NC(=O)c3ccncc3)cc2)c1F,1.0 +Cc1n[nH]c2ccc(-c3cc(OC[C@@H]([NH3+])Cc4c[nH]c5cccnc45)cnc3-c3ccoc3)cc12,1.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)C(F)(F)C(=O)N3)c1)Cc1c[nH]c2ccccc12,1.0 +[NH3+][C@H](CNc1cncc(Oc2cccc3cnccc23)c1)Cc1c[nH]c2ccccc12,1.0 +Cc1n[nH]c2ccc(-c3nnc(NC[C@@H]([NH3+])Cc4ccc(C(F)(F)F)cc4)s3)cc12,1.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2ccco2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,1.0 +COc1ccc(O)c(C(=O)c2ccc(CO[C@@H]3CCC[NH2+]C[C@@H]3NC(=O)c3ccncc3)cc2)c1F,1.0 +[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cncc(/C=C/c2ccncc2)c1,1.0 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4cccc(OCCN5CCOCC5)c4)c3)cc12,1.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2ccc[nH]2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,1.0 +CSc1ncc2cc(-c3ccccc3)c(-c3ccc(C[N@H+]4CC[C@H](c5n[nH]c(-c6ccccn6)n5)CC4)cc3)nc2n1,1.0 +[NH3+][C@H](CNc1ncc(-c2ccc3[nH]c(=O)oc3c2)s1)Cc1ccc(C(F)(F)F)cc1,1.0 +[NH3+][C@H](COc1cncc(-c2cc3ccncc3s2)c1)Cc1c[nH]c2ccccc12,1.0 +[NH3+][C@H](COc1cncc(/C=C/c2cc[nH+]c(NC3CC3)c2)c1)Cc1c[nH]c2ccccc12,1.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2cccs2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,1.0 +[NH3+][C@H](CNc1ncc(-c2ccc3cn[nH]c3c2)s1)Cc1ccc(C(F)(F)F)cc1,1.0 +[NH3+][C@H](COc1cncc(-c2ccc3nnccc3c2)c1)Cc1c[nH]c2ccccc12,1.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnc(-c4ccncc4)cc3c2)c1)Cc1c[nH]c2ccccc12,1.0 +CSc1ncc2cc(-c3ccccc3)c(-c3ccc(C[N@H+]4CC[C@H](C(N)=O)CC4)cc3)nc2n1,1.0 +CNC(=O)Nc1ccc(CNc2c(C(=O)Nc3ccc4c(c3)OC(F)(F)C(F)(F)O4)cnn2C)cn1,1.0 +[NH3+][C@H](CNc1ncc(-c2ccc3[nH]ncc3c2)s1)Cc1ccc(C(F)(F)F)cc1,1.0 +Cc1n[nH]c2ccc(-c3cc(OC[C@@H]([NH3+])Cc4ccccc4)cnc3-c3cccs3)cc12,1.0 +CC(C)(CC1CC1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,1.0 +CC(=O)Nc1ccc(-c2cncc(OC[C@@H]([NH3+])Cc3c[nH]c4ccccc34)c2)cc1,1.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnccc3c2)c1)Cc1ccccc1,1.0 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4cccc(I)c4)c3)cc12,1.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnc(-c4ccccc4)cc3c2)c1)Cc1c[nH]c2ccccc12,1.0 +[NH3+][C@H](CNc1ncc(-c2ccc3[nH]c(=O)sc3c2)s1)Cc1ccc(C(F)(F)F)cc1,1.0 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+[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2cccs2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +CC(C)(Cc1ccccc1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnc(-c4ccco4)cc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +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](c2ccc[nH]2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +N#Cc1cc(-c2ccccc2)c(-c2ccc(C[N@H+]3CC[C@H](n4c(=O)[nH]c5ccccc54)CC3)cc2)nc1Cl,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(-c5ccncc5)[nH]n4)CC3)cc2)cc1,0.0 +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 +c1ccc(-c2cc3ncccc3nc2-c2ccc(C[N@H+]3CC[C@H](c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1,0.0 +O=c1[nH]ccc2nc(-c3ccc(C[N@H+]4CC[C@H](c5n[nH]c(-c6cnccn6)n5)CC4)cc3)c(-c3ccccc3)cc12,0.0 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+CC(C)(Cc1ccc(Oc2ccc(C(N)=O)cn2)cc1)[NH2+]C[C@H](O)COc1cccc2c1C1(CC1)C(=O)N2,0.0 +COc1ccc([C@H](Cc2ccccc2)[NH2+]C[C@@H](O)Cc2ccc(O)c([N-]S(C)(=O)=O)c2)cc1OC,0.0 +CC(C)(Cc1ccc(N=[N+]=[N-])cc1)[NH2+]C[C@@H](O)COc1ccc(I)c2[nH]c3ccccc3c12,0.0 +C[C@H](Cc1c[nH]c2c(OCc3ccccc3)cccc12)[NH2+]C[C@H](O)c1cccc([N-]S(=O)(=O)c2cccs2)c1,0.0 +O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(COc3ccc(F)cc3)n2)cc1,0.0 +O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)COc2ccc(O)cc2)cc1)c1ccc2ccccc2c1,0.0 +O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(CCCC3CCCCC3)n2)cc1,0.0 +O=c1[nH]c2c([O-])ccc([C@@H](O)C[NH2+][C@@H]3CCC[C@H]3OCc3ccccc3)c2s1,0.0 +O=S(=O)([N-]c1ccc(CC[NH2+]C[C@H](O)COc2cccnc2)cc1)c1cnc2ccccc2c1,0.0 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4ccc5ccccc5c4)c3)cc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2c[nH]c4ccccc24)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +O=C1Nc2ccc(N[C@H](COc3cncc(-c4ccc5c(c4)C(=O)C(=O)N5)c3)Cc3c[nH]c4ccccc34)cc2C1=O,0.0 +Cn1nnc(-c2ccc3nc(-c4ccccc4)c(-c4ccc(C[N@H+]5CC[C@H](n6c(=O)[nH]c7ccccc76)CC5)cc4)nc3c2)n1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnccc3c2)c1)Cc1ccc2ccccc2c1,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4cc(-c5nnn[n-]5)ccc4nc3-c3ccccc3)cc2)CC1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)C(F)(F)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +O=c1[nH]c2ccc(N[C@H](COc3cncc(-c4ccc5[nH]c(=O)[nH]c5c4)c3)Cc3c[nH]c4ccccc34)cc2[nH]1,0.0 +O=C([O-])c1ccc2nc(-c3ccccc3)c(-c3ccc(C[N@H+]4CC[C@H](n5c(=O)[nH]c6ccccc65)CC4)cc3)nc2c1,0.0 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4ccc5c(c4)OCO5)c3)cc12,0.0 +O=c1[nH]c2ccc(N[C@H](COc3cncc(-c4ccc5[nH]c(=O)sc5c4)c3)Cc3c[nH]c4ccccc34)cc2s1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)C(=O)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +O=c1[nH]nc2c3cc(-c4ccccc4)c(-c4ccc(C[N@H+]5CC[C@H](c6n[nH]c(-c7ccccn7)n6)CC5)cc4)nc3ccn12,0.0 +CC(C)(Cc1ccccc1)[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(-c3nc4cc5nc[nH]c5cc4nc3-c3ccccc3)cc2)CC1,0.0 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+C[NH+]1CCN(CCOc2ccc(-c3cccc(N)[nH+]3)c3c2CCC3)CC1,0.0 +C[N@@H+]1CCC[C@@H]1COc1ccc(-c2cccc(N)[nH+]2)c2ccccc12,0.0 +Nc1cccc(-c2ccc(OCC[NH+]3CCCC3)c3c2CCC3)[nH+]1,0.0 +C[NH+](C)[C@@H]1CCCC[C@@H]1Oc1ccc(-c2cccc(N)[nH+]2)c2ccccc12,0.0 +C[N@@H+]1CC[C@@H](Oc2ccc(-c3cccc(N)[nH+]3)c3ccccc23)C1,0.0 +Cc1cc(N)[nH+]c(C[C@@H]2C[NH2+]C[C@@H]2OCC[NH2+]CCOc2cccc(F)c2)c1,0.0 +N/C(=N\c1ccc2nc(N[C@H]3CC[N@H+](CCc4c[nH]cn4)CC3)sc2c1)c1cccs1,0.0 +Cc1cc(N)[nH+]c(C[C@H]2C[NH2+]C[C@H]2NCCOCCc2cccc(F)c2)c1,0.0 +C[NH+](C)CCOc1ccc(-c2cccc(N)[nH+]2)c2c1CCCCC2,0.0 +C[NH+](C)CCOc1ccc(-c2cccc(N)[nH+]2)c2c1[C@@H]1CC[C@H]2C1,0.0 +Cc1cc(N)[nH+]c(C[C@H]2C[NH2+]C[C@H]2NCC[NH2+]Cc2ccc(Cl)cc2)c1,0.0 +N/C(=N\c1ccc2nc(NCCN3CCOCC3)sc2c1)c1cccs1,0.0 +Cc1ncsc1C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c1cccc(Cl)c1,0.0 +C[NH+](C)CCOc1ccc(-c2cccc(N)[nH+]2)c2c1CCCC2,0.0 +Cc1noc(C)c1C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c1cccc(Cl)c1,0.0 +N/C(=N\c1ccc2sc(N)nc2c1)c1cccs1,0.0 +O=C(c1c[nH]cn1)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1cccc(Cl)c1,0.0 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+CC[C@@H]1CNCc2ccc(NC(=O)c3ccc4cc(C(N)=[NH2+])ccc4c3)cc21,0.0 +NC(=[NH2+])c1ccc2cc(C(=O)Nc3ccc4c(c3)CCC4)ccc2c1,0.0 +NC(=[NH2+])c1ccc2cc([C@H]3C[C@H]3c3ccccc3)cc(Nc3ncccn3)c2c1,0.0 +NC(=[NH2+])c1ccc2cc(C(=O)Nc3cccc(Oc4ccccc4)c3)ccc2c1,0.0 +NC(=[NH2+])c1ccc2cc([C@H]3O[C@@H]3c3ccccc3)ccc2c1,0.0 +NC(=[NH2+])c1ccc2cc(C(=O)Nc3ccc4c(c3)OCO4)ccc2c1,0.0 +NC(=[NH2+])c1ccc2cc(C(=O)Nc3cccc(CC4CCCC4)c3)ccc2c1,0.0 +NC(=[NH2+])c1ccc2cc(CCc3ccccc3)cc(Nc3ncccn3)c2c1,0.0 +NC(=[NH2+])c1cc2c(O[C@@H](CNC(=O)Nc3ccccc3)c3ccccc3)cccc2s1,0.0 +NC(=[NH2+])c1ccc2cc(NC(=O)Nc3ccccc3)ccc2c1,0.0 +C[N@@H+]1CCc2ccc([C@@H]3C[C@@H]3c3ccc4cc(C(N)=[NH2+])ccc4c3)cc2[C@@H]1C1CCCCC1,0.0 +NC(=[NH2+])c1ccc2cc(C#Cc3ccc4c(c3)CCNC4)ccc2c1,0.0 +NC(=[NH2+])c1cc2c(O[C@H](COC(=O)NCc3ccccc3)c3ccccc3)cccc2s1,0.0 +O=C([O-])[C@@H]1[C@@H](CC2CC[NH2+]CC2)C(=O)N1C(=O)N1CCN(C(=O)CCCCCc2ccccc2)CC1,0.0 +NC(N)=Nc1ncc(Cl)cc1/C=C/c1cccc(C(=O)[O-])c1,0.0 +NC(=[NH2+])c1cc2c(O[C@@H](CNC(=O)Oc3ccccc3)c3ccccc3)cccc2s1,0.0 +CC(C)C1=NCCc2ccc(NC(=O)c3cc(Nc4ncccn4)c4cc(C(N)=[NH2+])ccc4c3)cc21,0.0 +CN(C)c1ccc(C(=O)[O-])c(Oc2nc(Oc3cccc(-c4cccc(C[NH3+])c4)c3)c(F)c(N3CCOCC3)c2F)c1,0.0 +NC(=[NH2+])c1ccc2cccc(NC(=O)OCc3ccccc3)c2c1,0.0 +Cc1n[nH]c(C)c1NC(=O)OC[C@@H](Oc1cccc2sc(C(N)=[NH2+])cc12)c1ccccc1,0.0 +CSc1sc(C(N)=[NH2+])cc1-c1csc(Nc2ccc(Cc3ccccc3)cc2)n1,0.0 +Cc1noc(C)c1NC(=O)OC[C@@H](Oc1cccc2sc(C(N)=[NH2+])cc12)c1ccccc1,0.0 +NC(=[NH2+])c1ccc2cc(/C=C/c3cccc(CCO)c3)ccc2c1,0.0 +Cc1ccc(C2=Nc3c(N)ncnc3NCC2)cc1NC(=O)Nc1cccc(C(F)(F)F)c1,0.0 +COC(=O)/N=c1/[nH]c2ccc(Oc3cccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c3)cc2[nH]1,0.0 +Cc1cccc(NC(=O)Nc2ccc(-c3cnc4c(-c5ccc6c(c5)OCO6)cnn4c3N)cc2)c1,0.0 +Nc1ncnc2c1N=C(c1ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc1)CCN2,0.0 +Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2C)cc1-c1ccc2nc(Nc3ccccc3)ncc2c1,0.0 +C[NH+]1CCN(C(=O)c2ccc3[nH]c(-c4cc5ccccc5[nH]c4=O)cc3c2)CC1,0.0 +O=C(Nc1ccc(-c2cccc3c2CNC3=O)cc1)Nc1cccc(C(F)(F)F)c1,0.0 +Cc1cccc(NC(=O)Nc2ccc(-c3ccc(OCCN4CCCC4=O)c4[nH+][nH]c(N)c34)cc2)c1,0.0 +CNc1ncc2cc(-c3cc(C(=O)Nc4cc(C(F)(F)F)ccc4O[C@H]4CC[N@H+](C)CC4)ccc3C)ccc2n1,0.0 +Cc1c2ccc(N(C)c3cc[nH+]c(Nc4cccc(S(N)(=O)=O)c4)n3)cc2nn1Cc1ccccc1,0.0 +O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(C(=O)N4CCCC4)sc23)c(F)c1,0.0 +Fc1ccc2c(-c3nc4cc(N5CCC([NH+]6CCCCC6)CC5)ccc4[nH]3)n[nH]c2c1,0.0 +Cc1cccc(NC(=O)Nc2ccc(-c3cccc4[nH+][nH]c(N)c34)cc2)c1,0.0 +Cc1cccc(NC(=O)Nc2ccc(-c3ccc(OCCN4CCOCC4)c4[nH+][nH]c(N)c34)cc2)c1,0.0 +Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C#Cc1cnc2ccccc2c1,0.0 +CN(Cc1ccc(-c2[nH]nc3c2Cc2cc(CN4CC[NH+](C)CC4)ccc2-3)s1)C(=O)Nc1cc(F)cc(C(F)(F)F)c1,0.0 +Nc1c(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)cnc2ccnn12,0.0 +Cc1cccc(NC(=O)Nc2ccc(-c3cnc4c(-c5cccnc5)cnn4c3N)cc2)c1,0.0 +C[NH+]1CCN(c2ccc3nc(-c4c(N)c5cc(NCc6ccccc6)ccc5[nH]c4=O)[nH]c3c2)CC1,0.0 +Cc1cccc(NC(=O)Nc2ccc(-c3cnc4c(-c5ccccc5)cnn4c3N)cc2)c1,0.0 +O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4ccccn4)sc23)c(F)c1,0.0 +CC1(C)CC(NC(=O)c2cccc(-c3cc4nccc(Nc5cccc(O)c5)n4n3)c2)CC(C)(C)N1O,0.0 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+COc1ccc(O)c(C(=O)c2ccc(/C=C/[C@@H]3CCC[NH2+]C[C@H]3NC(=O)c3ccncc3)cc2)c1F,0.0 +c1ccc(-c2cc3ncccc3nc2-c2ccc(C[N@H+]3CC[C@H](c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1,0.0 +CSc1ncc2cc(-c3ccccc3)c(-c3ccc(C[N@H+]4CC[C@H](c5n[nH]c(-c6ccccn6)n5)CC4)cc3)nc2n1,0.0 +c1ccc(-c2cc3cccnc3nc2-c2ccc(C[N@H+]3CC[C@H](c4cc(-c5cccnc5)[nH]n4)CC3)cc2)cc1,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3ncc(-c4nnn[n-]4)cc3-c3ccccc3)cc2)CC1,0.0 +c1ccc(-c2cc3cccnc3nc2-c2ccc(C[N@H+]3CC[C@H](c4cc(-c5ccncc5)[nH]n4)CC3)cc2)cc1,0.0 +Nc1ncnc2nc(-c3ccc(C[N@H+]4CC[C@H](n5cnc6c(N)ncnc65)CC4)cc3)c(-c3ccccc3)cc12,0.0 +c1ccc(-c2cc3cnc(-n4ccnc4)nc3nc2-c2ccc(C[N@H+]3CC[C@H](c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1,0.0 +Nc1nnc2c3cc(-c4ccccc4)c(-c4ccc(C[N@H+]5CC[C@H](n6cnc(-c7ccccn7)c6)CC5)cc4)nc3ccn12,0.0 +Cn1nc(N)c2cc(-c3ccccc3)c(-c3ccc(C[N@H+]4CC[C@H](n5c(=O)[nH]c6ccccc65)CC4)cc3)nc21,0.0 +O=C([O-])c1ccc2nc(-c3ccc(C[N@H+]4CC[C@H](n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)nc2c1,0.0 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+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(CCc1cccc(-c2ccccc2)c1)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(CCc1ccccc1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH+]=C(N)N)[C@H]1NC(C)=O,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 +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)N1CCCC1)[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 +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 +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]([NH+]2CCCCCCC2)C=C(C(=O)[O-])C[C@@H]1N,0.0 +CC(=O)N[C@@H]1[C@@H]([NH3+])CC(C(=O)[O-])=C[C@H]1OCc1ccccc1,0.0 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+Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])CCCc4ccccc4)c3)cc12,0.0 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4cccc5c4OC(F)(F)O5)c3)cc12,0.0 +Clc1c[nH]c2ncnc(N3CCC4(CC[NH2+]CC4)C3)c12,0.0 +Cc1n[nH]c2cnc(-c3cncc(OC[C@@H]([NH3+])Cc4cccc5c4OC(F)(F)O5)c3)cc12,0.0 +[NH3+]C[C@H](NCc1ccc(-c2ccnc3[nH]ccc23)s1)c1ccccc1,0.0 +[NH3+][C@H](COc1cncc(C#Cc2ccncc2)c1)Cc1c[nH]c2ccccc12,0.0 +C/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1ccc[nH]1,0.0 +[NH3+][C@H](COc1cncc(/C=C/c2cc[nH+]c(NC3CC3)c2)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@@H](Cc1cccc2ccccc12)C(=O)Nc1cncc(/C=C/c2ccncc2)c1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnc(C#Cc4ccccc4)cc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](CNc1cncc(/C=C/c2ccncc2)c1)Cc1c[nH]c2ccccc12,0.0 +O=C1C[C@H]2OC3(CCCC3)C3=C(C(=O)c4ccccc4C3=O)[C@H]2O1,0.0 +[NH3+][C@H](COc1cncc(/C=C/c2ccncc2)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cncc(/C=C/c2ccncc2)c1,0.0 +Cc1c[nH]c2ncnc(N3CC[C@H](NC(=O)c4ccccc4)C3)c12,0.0 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4ccc5ccccc5c4)c3)cc12,0.0 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4cnc5ccccc5c4)c3)cc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)CC(=O)N3)c1)Cc1ccccc1,0.0 +[NH3+][C@H](COc1cncc(/C=C/c2ccncc2)c1)Cc1cccc2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](Cc2ccco2)C(=O)N3)c1)Cc1ccccc1,0.0 +CC(C)=C1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])CC4CCCCC4)c3)cc12,0.0 +Cc1n[nH]c2cnc(-c3cncc(OC[C@@H]([NH3+])Cc4cccc(C(F)(F)F)c4)c3)cc12,0.0 +[NH3+][C@H](COc1cncc(/C=C/c2ccncc2)c1)Cc1ccc2ccccc2c1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3[nH]nc(C4CC4)c3c2)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(CCc2ccncc2)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](CNc1cncc(Oc2cccc3cnccc23)c1)Cc1c[nH]c2ccccc12,0.0 +Cc1n[nH]c2ccc(-c3cncc(OCC[C@@H]([NH3+])Cc4ccccc4)c3)cc12,0.0 +Cc1c[nH]c2ncnc(N3CC[C@H](NS(=O)(=O)c4ccccc4)C3)c12,0.0 +[NH3+]C1(COCc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1,0.0 +[NH3+][C@H](CNc1cncc(Nc2cccc3cnccc23)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@@H]1CCCN(c2ncnc3[nH]cc(Cl)c23)C1,0.0 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc12,0.0 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4csc5ccccc45)c3)cc12,0.0 +COc1ccc2ccccc2c1C[C@H]([NH3+])COc1cncc(-c2ccc3[nH]nc(C)c3c2)c1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnc(-c4ccccc4)cc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +Cc1c[nH]c2ncnc(N3CC[C@@]([NH3+])(CNC(=O)Oc4ccccc4)C3)c12,0.0 +[NH3+][C@H](COc1cncc(-c2cccc3cnccc23)c1)Cc1c[nH]c2ccccc12,0.0 +N#Cc1cccc(C[C@H]([NH3+])COc2cncc(/C=C/c3ccncc3)c2)c1,0.0 +C/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1cc(CNC(=O)CC[NH+]2CCCCC2)c[nH]1,0.0 +[NH3+]C1(c2ccc(Cl)cc2)CCN(c2ncnc3[nH]cnc23)CC1,0.0 +[NH3+]C1(c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1,0.0 +[NH3+]C1(Cc2cccc3ccccc23)CCN(c2ncnc3[nH]ccc23)CC1,0.0 +NC(=O)Nc1ccc2c(c1)/C(=C/c1cc(C(=O)NCCc3ccncc3)c[nH]1)C(=O)N2,0.0 +NC(=O)Nc1ccc2c(c1)/C(=C/c1cc(C(=O)NCC[NH+]3CCCCC3)c[nH]1)C(=O)N2,0.0 +[NH3+][C@H](COc1cncc(/C=C/c2ccncc2)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](Cc1ccccc1)c1ccc(-c2ncnc3nc[nH]c23)cc1,0.0 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+[NH3+][C@H](CNc1cncc(Oc2cccc3cnccc23)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnccc3c2)c1)Cc1ccc2ccccc2c1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnccc3c2)c1)Cc1cnc2ccccc2c1,0.0 +[NH3+]C[C@H](NCc1ccc(-c2ccnc3[nH]ccc23)s1)c1ccccc1,0.0 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4ccc5ccccc5c4)c3)cc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)C(=O)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +Cc1n[nH]c2ccc(-c3cncc(SC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc12,0.0 +Cc1n[nH]c2ccc(-c3cncc(OCC[C@@H]([NH3+])Cc4ccccc4)c3)cc12,0.0 +[NH3+][C@H](CNc1cncc(Nc2cccc3cnccc23)c1)Cc1c[nH]c2ccccc12,0.0 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4cnc5ccccc5c4)c3)cc12,0.0 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4cccc5c4OC(F)(F)O5)c3)cc12,0.0 +[NH3+][C@H](COc1cncc(-c2cc3ccncc3s2)c1)Cc1c[nH]c2ccccc12,0.0 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])CC4CCCCC4)c3)cc12,0.0 +[NH3+][C@H](CNc1cc(-c2ccc3cnccc3c2)no1)Cc1ccc(C(F)(F)F)cc1,0.0 +Cc1n[nH]c2cnc(-c3cncc(OC[C@@H]([NH3+])Cc4cccc(C(F)(F)F)c4)c3)cc12,0.0 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+CC1(C)[NH+]=C(N)N=C(N)N1c1cccc(COc2cccc3ccccc23)c1,0.0 +Nc1nc(N)c2c(COc3ccccc3F)cccc2[nH+]1,0.0 +Cc1c(COC(=O)c2ccccc2)cnc2[nH+]c(N)nc(N)c12,0.0 +Nc1nc(N)c2c(CSc3cccc4ccccc34)coc2[nH+]1,0.0 +COc1cccc2c1CCN2Cc1cnc2[nH+]c(N)nc(N)c2c1C,0.0 +CN(Cc1ccc2[nH+]c(N)nc(N)c2n1)c1ccc2ccccc2c1,0.0 +Cc1c(C[NH2+]C2c3ccccc3-c3ccccc32)cnc2[nH+]c(N)nc(N)c12,0.0 +CC1(C)[NH+]=C(N)N=C(N)N1c1cccc(COc2ccc3ccccc3c2)c1,0.0 +Nc1nc(N)c2c(C#Cc3ccccc3)cccc2[nH+]1,0.0 +CCN(Cc1cccc2ccccc12)c1ccc2[nH+]c(N)nc(N)c2c1,0.0 +Nc1nc(N)c2cc(NCCc3ccccc3)cnc2[nH+]1,0.0 +Nc1nc2[nH]cc(CCc3ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc3)c2c(=O)[nH]1,0.0 +Nc1nc(N)c2c(CNc3ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc3)cccc2[nH+]1,0.0 +Cc1c(CNc2c3ccccc3cc3ccccc23)cnc2[nH+]c(N)nc(N)c12,0.0 +CO/N=C/c1c(N)ncnc1Nc1ccc2nc(Cc3cccc(F)c3)[nH]c2c1,0.0 +O=C(Nc1cccc(Nc2cc(Nc3cccc(C(F)(F)F)c3)ncn2)c1)C1CC1,0.0 +C=CC(=O)NC1=CC=C2N=CN=C(Nc3ccc(Oc4ccccc4)cc3)[C@@H]21,0.0 +[NH3+]CCCn1ccc2c(-c3ccnc(Nc4cccc(OC(F)(F)C(F)F)c4)n3)cccc21,0.0 +CO/N=C/c1c(N)ncnc1Nc1ccc2c(ccn2Cc2cccc(F)c2)c1,0.0 +Cc1ccn2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12,0.0 +CO/N=C/c1c(N)ncnc1Nc1ccc2c(c1)CCN2Cc1cccc(F)c1,0.0 +O=C(Oc1cccc2ccccc12)c1cc(NCc2cc(O)ccc2O)ccc1O,0.0 +Brc1cccc(Nc2ncnc3c2oc2ccccc23)c1,0.0 +COc1cc2ncnc(Nc3cc4ccccc4cn3)c2cc1OC,0.0 +CCO/N=C/c1c(N)ncnc1Nc1ccc2c(cnn2Cc2cccc(F)c2)c1,0.0 +Brc1cccc(Nc2ncnc3c2[nH]c2ccccc23)c1,0.0 +COc1cc2ncnc(Nc3ccc4c(c3)CCC4)c2cc1OC,0.0 +CN(C)c1cc2c(Nc3ccc4c(cnn4Cc4ccccc4)c3)ncnc2cn1,0.0 +Brc1cccc(Nc2ncnc3cc4ccccc4cc23)c1,0.0 +CC(=O)Nc1cc2ncnc(NCc3ccccc3)c2cn1,0.0 +Nc1ccc2sc3c(Nc4cccc(Br)c4)ncnc3c2c1,0.0 +O=C(OCCc1ccccc1)c1cc(NCc2cc(O)ccc2O)ccc1O,0.0 +Cn1ncc2cc3c(Nc4cccc(Br)c4)ncnc3cc21,0.0 +COc1cc2ncnc(Nc3nnc4ccccc4n3)c2cc1OC,0.0 +O=C(Oc1ccc2ccccc2c1)c1cc(NCc2cc(O)ccc2O)ccc1O,0.0 +COc1cc2ncnc(/C=C/CCc3ccccc3)c2cc1OC,0.0 +Brc1cccc(Nc2ncnc3c2ccc2[nH]cnc23)c1,0.0 +COc1cc2ncnc(Nc3cnc4ccccc4n3)c2cc1OC,0.0 +OCCOc1n[nH]c2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12,0.0 +O=C(OCc1ccccc1)c1cc(NCc2cc(O)ccc2O)ccc1O,0.0 +O=C(OCCCCc1ccccc1)c1cc(NCc2cc(O)ccc2O)ccc1O,0.0 +O=C(NOCc1ccccc1)c1cc(NCc2cc(O)ccc2O)ccc1O,0.0 +O=C(OCCCc1ccccc1)c1cc(NCc2cc(O)ccc2O)ccc1O,0.0 +Cn1c2ccccc2c2ncnc(Nc3cccc(Br)c3)c21,0.0 +Brc1cccc(Nc2ncnc3cc4[nH]ccc4cc23)c1,0.0 +Fc1cccc(COc2ccc(Nc3ncncc3C#Cc3cc[nH]n3)cc2Cl)c1,0.0 +Brc1cccc(Nc2ncnc3cc4c[nH]nc4cc23)c1,0.0 +O=c1c(-c2cccc(Cl)c2)coc2cc(O)cc(O)c12,0.0 +COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCn1ccnn1,0.0 +Brc1cccc(Nc2ncnc3c2sc2ncccc23)c1,0.0 +Brc1cccc(Nc2ncnc3cc4n[nH]nc4cc23)c1,0.0 +Fc1ccc(Nc2ncnc3nn4ccccc4c23)cc1Cl,0.0 +Brc1cccc(Nc2ncnc3cc4c(cnn4CCN4CCOCC4)cc23)c1,0.0 +Clc1cccc(Nc2ncnc3[nH]c4ccccc4c23)c1,0.0 +Oc1ccc2cc(-c3noc4cc(O)ccc34)ccc2c1,0.0 +Oc1ccc2cc(-c3nc4ccc(O)cc4o3)ccc2c1,0.0 +Oc1ccc2c(-c3cccc4c(O)cccc34)noc2c1,0.0 +O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,0.0 +Oc1ccc(-c2cccc(-c3ccc(O)cc3)c2)cc1,0.0 +O/N=C/c1ccc(-c2ccc(O)cc2)c2ccccc12,0.0 +Oc1ccc(-c2cc(Br)c3cc(O)ccc3n2)cc1,0.0 +Oc1ccc2c(Oc3ccc(OCC[NH+]4CCCCC4)cc3)c(-c3cccc(F)c3)ccc2c1,0.0 +O=c1oc2cc(O)ccc2c2oc3cc(O)ccc3c12,0.0 +O=C1c2ccc(O)cc2C(=O)c2ccc(O)cc21,0.0 +Oc1ccc(-c2ccc3cc(O)ccc3c2)c(Cl)c1,0.0 +O=c1c2oc3cc(O)ccc3c2oc2cc(O)cc(O)c12,0.0 +O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12,0.0 +Oc1ccc(-c2nc3cc(O)cc(-c4ccco4)c3o2)cc1,0.0 +Oc1ccc(-c2[nH]c(C(F)(F)F)nc2-c2ccccc2)cc1,0.0 +Cc1cc(O)ccc1-c1nc2cc(O)cc(Br)c2o1,0.0 +Oc1ccc([C@@H]2CCc3cc(O)ccc3O2)cc1,0.0 +O=c1c2c(O)cc(O)cc2oc2oc3cc(O)ccc3c12,0.0 +Oc1ccc(C2=c3ccc4n3[C@@H]3C(=CC=4)CCC[C@@H]23)cc1,0.0 +Oc1ccc2c(c1)O[C@H](c1ccc(OCC[NH+]3CCCC3)cc1)C(c1ccccc1)=C2,0.0 +O=c1c2c(CO)cc(O)cc2ncn1-c1ccc(O)cc1,0.0 +O/N=C/c1ccc(-c2ccc(O)cc2)c2ccsc12,0.0 +O=C(c1ccccc1)N1Cc2cc(O)ccc2[C@@H](c2ccc(O)cc2)C1,0.0 +O/N=C/c1cc(-c2ccc(O)cc2)ccc1O,0.0 +Oc1ccc2cc(-c3noc4cc(O)ccc34)ccc2c1,0.0 +O=C1c2ccc(O)cc2C(=O)N1c1ccc(O)c2ccccc12,0.0 +Oc1ccc2cc(-c3nc4cc(O)ccc4o3)ccc2c1,0.0 +Oc1ccc2c(-c3cccc4c(O)cccc34)noc2c1,0.0 +Oc1ccc(-c2ccc3c(-c4ccccc4)c(O)ccc3c2)cc1,0.0 +O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,0.0 +C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c(-c2ccccc2)[nH]c2ccccc12,0.0 +Oc1ccc2c(-c3nc4ccc(O)cc4o3)cccc2c1,0.0 +Oc1ccc2c(c1)CC[C-]1Oc3cc(O)ccc3N=C21,0.0 +Oc1ccc(-c2nc3cc(O)cc(C4CCCC4)c3o2)cc1,0.0 +O/N=C/c1ccc(-c2ccc(O)c(F)c2)c2ccccc12,0.0 +Oc1ccc2c(Oc3ccc(OCC[NH+]4CCCCC4)cc3)c(-c3cccc(F)c3)ccc2c1,0.0 +O=c1oc2cc(O)ccc2c2oc3cc(O)ccc3c12,0.0 +O=C1c2ccc(O)cc2C(=O)c2ccc(O)cc21,0.0 +Oc1cc(Br)c2oc(-c3ccc(O)c(F)c3)cc2c1,0.0 +Oc1ccc2c(ccc3c4ccccc4ccc23)c1O,0.0 +Oc1ccc(-n2cnc3cc(O)cc(O)c3c2=S)cc1,0.0 +Oc1ccc2c(c1)C[C-]1Oc3cc(O)ccc3N=C21,0.0 +O=c1c2oc3cc(O)ccc3c2oc2cc(O)cc(O)c12,0.0 +Oc1ccc([C@@H]2Cc3ccc(O)cc3N(CC3CC3)C2)cc1,0.0 +O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12,0.0 +COc1cccc2oc3cc(O)ccc3c(=O)c12,0.0 +Oc1ccc2c(-c3cc(Br)c(O)cc3O)noc2c1,0.0 +Oc1ccc(-c2nc3cc(O)cc(-c4ccco4)c3o2)cc1,0.0 +Oc1ccc(-c2[nH]c(C(F)(F)F)nc2-c2ccccc2)cc1,0.0 +Oc1ccc([C@@H]2CCc3cc(O)ccc3N2)cc1,0.0 +Cc1cc(O)ccc1-c1nc2cc(O)cc(Br)c2o1,0.0 +Oc1ccc([C@@H]2CCc3cc(O)ccc3O2)cc1,0.0 +Oc1ccc(-n2cnc3cc(O)cc(O)c3c2=S)nc1,0.0 +O/N=C/c1ccc(-c2ccc(O)cc2)c2occc12,0.0 +O=c1c2c(O)cc(O)cc2oc2oc3cc(O)ccc3c12,0.0 +CCc1c(-c2ccc(O)cc2)c2ccc3c(O)ccc1n32,0.0 +Oc1ccc(C2=c3ccc4n3[C@@H]3C(=CC=4)CCC[C@@H]23)cc1,0.0 +O/N=C/c1ccc(-c2ccc(O)cc2)c2ccoc12,0.0 +Oc1ccc2c(c1)O[C@H](c1ccc(OCC[NH+]3CCCC3)cc1)C(c1ccccc1)=C2,0.0 +C=Cc1cc(O)cc2c1-c1ccc(O)c(C)c1CC2,0.0 +CC[C@]12CCC(=O)C(c3ccc(O)cc3)=C1c1ccc3n[nH]nc3c1C2,0.0 +O=c1c2c(CO)cc(O)cc2ncn1-c1ccc(O)cc1,0.0 +O=c1c2c(O)cc(O)cc2nc([S-])n1-c1ccc(O)cc1,0.0 +O/N=C/c1ccc(-c2ccc(O)cc2)c2ccsc12,0.0 +Oc1ccc(-c2cc3ccc(O)cc3s2)cc1,0.0 +NC(=[NH2+])c1cccc(OCC(=O)Nc2ccc(C(=O)N3CC=CC3)cc2)c1,0.0 +NC(=[NH2+])c1ccc(O)c(OCC(=O)Nc2ccc(C(=O)N3CCCC3)cc2)c1,0.0 +O=C(Cn1ccnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O)NCc1cc(Cl)ccc1-n1cnnn1,0.0 +COC(=O)C[C@H](CCc1ccc(NC(N)=[NH2+])cc1)c1cccc(C(N)=[NH2+])c1,0.0 +c1ccc(-n2cnnn2)c(Cc2nc3c(NCC[C@@H]4CCCC[NH2+]4)nccc3o2)c1,0.0 +[O-][n+]1ccccc1C(F)(F)CNc1nccc2oc(Cc3cccc(Cl)c3)nc12,0.0 +NC(=[NH2+])c1cccc(O[C@@H](C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)c2ccccc2)c1,0.0 +NC(=[NH2+])c1cccc(COc2ccccc2)c1,0.0 +COc1ccc(-n2nc(C(F)(F)F)cc2C(=O)Cc2ccc(-c3ccccc3C[N@@H+]3CC[C@H](O)C3)cc2)cc1,0.0 +COC(=O)CN(CCCc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(N)=[NH2+])c1,0.0 +Nc1cc(-n2nnnc2C(=O)Nc2ccc(C(=O)N3CCCC3)cc2F)ccc1Cl,0.0 +NC(=[NH2+])c1cccc(-n2nnnc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1,0.0 +FC(F)(CNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12)[C@@H]1CCCC[NH2+]1,0.0 +NC(=[NH2+])c1cccc(-c2cccc([C@H](CCCNc3cc[nH+]cc3)C(=O)[O-])c2)c1,0.0 +O=C(Nc1ccccc1CNc1ccc(Cl)cn1)c1ccc(-n2ccccc2=O)cc1,0.0 +NC(=[NH2+])c1cccc(-c2ocnc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1,0.0 +NC(=[NH2+])c1ccc2nc(-c3cc(Cl)cc(-c4cccc(N)c4)c3O)[nH]c2c1,0.0 +NC(=[NH2+])NCCC[C@@H](NC(=O)Cn1cccc(NS(=O)(=O)Cc2ccccc2)c1=O)C(=O)c1nccs1,0.0 +COc1ccc(-n2nc(C(F)(F)F)cc2C(=O)Cc2ccc(N3CCCCC3=O)cc2)cc1,0.0 +Cc1nccn1-c1cccc(Oc2cc(C(=O)[O-])cc(Oc3cc(C(N)=[NH2+])ccc3O)n2)c1,0.0 +[NH3+]Cc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCc1ccccn1)[NH2+]CC(=O)[O-],0.0 +[NH3+]Cc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCc1ccc(O)cc1)[NH2+]CC(=O)[O-],0.0 +NC(=[NH2+])c1cccc(OCCNC(=O)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1,0.0 +NC(=[NH2+])c1cccc(-n2nncc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1,0.0 +NC(=[NH2+])NCCC[C@@H](NC(=O)CN1CCN(S(=O)(=O)c2cccc3nonc23)CC1=O)C(=O)c1nccs1,0.0 +NC(=[NH2+])NCCC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)NCC(=O)N[C@H]1CCCN(C(N)=[NH2+])[C@@H]1O,0.0 +CC(=[NH2+])N1CCC(Oc2ccc(NCc3cccc(-c4cccc(C(N)=[NH2+])c4)c3)cc2[N+](=O)[O-])CC1,0.0 +NC(=[NH2+])c1cccc(OCCC(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1,0.0 +NC(=[NH2+])c1cccc(-c2ccccc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1,0.0 +NC(=[NH2+])c1ccc(O)c(OCC(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1,0.0 +NC(=[NH2+])c1cccc(-c2ncccc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1,0.0 +Cc1cc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc2c(NCC(F)(F)c2ccccn2)n1,0.0 +NC(=[NH2+])c1cccc(OCCN2Cc3cc(-c4ccccc4S(N)(=O)=O)ccc3C2=O)c1,0.0 +Nc1noc2ccc(-n3nnnc3C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3F)cc12,0.0 +NC(=O)NCc1cccc(-c2cccc(-c3cc4c[nH+]ccc4[nH]3)c2O)c1,0.0 +NC(=[NH2+])c1ccc2nc(-c3nc4ccccc4[nH]3)[nH]c2c1,0.0 +NC(=[NH2+])c1ccc2nc(Cc3nc4ccccc4[nH]3)[nH]c2c1,0.0 +O=C(NCc1cccc(-c2cccc(-c3cc4c[nH+]ccc4[nH]3)c2O)c1)[C@H](O)c1ccccc1,0.0 +NC(=[NH2+])c1ccc2[nH]c(-c3cc(CC(=O)[O-])cc(-c4cccc([N+](=O)[O-])c4)c3O)cc2c1,0.0 +NC(=[NH2+])c1ccc2ccc(CN(CCc3c[nH]c[nH+]3)C(=O)c3cccc4ccccc34)cc2c1,0.0 +Nc1ccc2[nH]c(-c3cc(CC(=O)[O-])cc(-c4cccc(CNC(=O)Nc5cccnc5)c4)c3O)cc2[nH+]1,0.0 +NC(N)=[NH+]CCC[C@@H](CCl)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1,0.0 +Nc1ccc2[nH]c(-c3cc(CC(=O)[O-])cc(-c4cccc(CNC(=O)Nc5ccccc5)c4)c3O)cc2[nH+]1,0.0 +Nc1ccc2[nH]c(-c3cc(CC(=O)[O-])cc(-c4cccc([N+](=O)[O-])c4)c3O)cc2[nH+]1,0.0 +CCCCCNC(=O)NCc1cccc(-c2cccc(-c3cc4c[nH+]ccc4[nH]3)c2O)c1,0.0 +NC(=[NH2+])c1ccc2ccc(CN(CCCc3ccccc3)C(=O)c3cccc4ccccc34)cc2c1,0.0 +C#Cc1cc(OC2CCOCC2)cc([C@@H](Nc2ccc(C(N)=[NH2+])cc2)C(=O)[O-])c1,0.0 +COc1cc([C@@H](Nc2ccc(C(N)=[NH2+])cc2)C(=O)[O-])ccc1OCc1ccccc1,0.0 +NC(=[NH2+])c1ccc2nc(-c3cc(Cl)cc(-c4cccc(N)c4)c3O)[nH]c2c1,0.0 +O=C(NCCc1ccccc1)NCc1cccc(-c2cccc(-c3cc4c[nH+]ccc4[nH]3)c2O)c1,0.0 +CCc1cc(OC2CCOCC2)cc([C@@H](Nc2ccc(C(N)=[NH2+])cc2)C(=O)[O-])c1,0.0 +NC(=[NH2+])c1ccc2[nH]c(-c3c[nH]cn3)nc2c1,0.0 +C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(N)=[NH2+])cc1)c1ccc(OCc2cccc(Cl)c2)cc1,0.0 +CCOc1cc(-c2ccccc2)cc([C@@H](Nc2ccc(C(N)=[NH2+])cc2)C(=O)[O-])c1,0.0 +CCOc1cc(OCC)cc([C@@H](Nc2ccc(C(N)=[NH2+])cc2)C(=O)[O-])c1,0.0 +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 +CCOc1cc([C@@H](Nc2ccc(C(N)=[NH2+])cc2)C(=O)[O-])ccc1OCc1ccccc1,0.0 +NC(=[NH2+])c1ccc2ccc(CN(CCc3ccccn3)C(=O)c3cccc4ccccc34)cc2c1,0.0 +COc1cccc(COc2ccc([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)Nc1cccnc1,0.0 +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 +CC(C)CCN(Cc1ccc2ccc(C(N)=[NH2+])cc2c1)C(=O)c1cccc2ccccc12,0.0 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+C[N@@H+]1CCC[C@@H]1COc1ccc(-c2cccc(N)[nH+]2)c2ccccc12,0.0 +C[NH+](C)CCOc1ccc(-c2cccc(N)[nH+]2)c2c1CCC2,0.0 +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 +CCSC(=[NH2+])Nc1ccc(OCc2ccccc2)cc1,0.0 +C[NH+](C)C1CCN(CCOc2ccc(-c3cccc(N)[nH+]3)c3ccccc23)CC1,0.0 +CCSC(=[NH2+])Nc1ccc(Oc2ccccc2)cc1,0.0 +C[NH+]1CCN(CCOc2ccc(-c3cccc(N)[nH+]3)c3c2CCCC3)CC1,0.0 +Nc1cccc(-c2ccc(OCC[NH+]3CCCC3)c3ccccc23)[nH+]1,0.0 +[NH2+]=C1Nc2ccccc2[C@H]2CCC[C@@]12F,0.0 +C[NH+]1CCN(CCOc2ccc(-c3cccc(N)[nH+]3)c3c2CCC3)CC1,0.0 +Cc1cc(N)[nH+]c(C[C@H]2C[NH2+]C[C@H]2NCC[NH2+]Cc2ccc(Cl)cc2)c1,0.0 +C[N@@H+]1CC[C@@H](Oc2ccc(-c3cccc(N)[nH+]3)c3ccccc23)C1,0.0 +Cc1cc(N)[nH+]c(C[C@@H]2C[NH2+]C[C@@H]2OCC[NH2+]CCOc2cccc(F)c2)c1,0.0 +N/C(=N\c1ccc2sc(N)nc2c1)c1cccs1,0.0 +C[NH+]1CCN(CCOc2ccc(-c3cccc(N)[nH+]3)c3ccccc23)CC1,0.0 +C[NH+](C)CCOc1ccc(-c2cccc(N)[nH+]2)c2c1CCCC2,0.0 +NC1=[NH+][C@H](Cc2ccccc2)CCC1,0.0 +N/C(=N\[N+](=O)[O-])NCCC[C@H]([NH3+])C(=O)NC1CC[NH2+]CC1,0.0 +Nc1cccc(-c2ccc(CCN3CC[NH+](CCc4ccccc4)CC3)cc2)[nH+]1,0.0 +C[NH+](C)CCOc1ccc(-c2cccc(N)[nH+]2)c2ccccc12,0.0 +C[C@@H]1CC(=[NH2+])Nc2ccccc21,0.0 +CC(C)c1cc(CCC[NH2+]Cc2cccc(/N=C(/N)c3cccs3)c2)cc(C(C)C)c1O,0.0 +CC(=O)N[C@@H]1[C@@H]([NH3+])CC(C(=O)[O-])=C[C@H]1OCCCc1ccc(-c2ccccc2)cc1,0.0 +CC(=O)N[C@@H]1[C@@H]([NH3+])CC(C(=O)[O-])=C[C@H]1Oc1ccccc1,0.0 +CCCN(CCc1cccc(-c2ccccc2)c1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]1NC(C)=O,0.0 +CC[C@@H](CCc1ccccc1)O[C@@H]1C=C(C(=O)[O-])C[C@H]([NH3+])[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 +CC(=O)N[C@@H]1[C@@H]([NH3+])CC(C(=O)[O-])=C[C@H]1OC1CCCCC1,0.0 +CC(=O)N[C@@H]1[C@@H]([NH3+])CC(C(=O)[O-])=C[C@H]1OCc1ccccc1,0.0 +CCCCCCC[C@H](CC)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 +CCCN(CCCc1ccccc1)C(=O)[C@@H]1OC(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](N)[C@H]1NC(=O)C(F)(F)F,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 +CC(=O)Nc1ccc(C(=O)[O-])cc1NC(N)=[NH2+],0.0 +CC(=O)N[C@@H]1[C@@H]([NH3+])CC(C(=O)[O-])=C[C@H]1OC1CCCC1,0.0 +CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]1NC(C)=O,0.0 +C=CC[C@@H](CC)O[C@@H]1C=C(C(=O)[O-])C[C@H]([NH3+])[C@H]1NC(C)=O,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 +CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(O)O)=C[C@H](N)[C@H]1NC(C)=O,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 +CC[C@H]1CC[N@H+]([C@@H]2C=C(C(=O)[O-])C[C@H](N)[C@H]2NC(C)=O)CC1,0.0 +C=CC[C@H](CC)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]([C@@H](O)[C@H](O)CO)OC(C(O)O)=C[C@@H]1NC(N)=[NH2+],0.0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(=O)[O-])=C[C@H]1[N@H+]1CC[C@H](C)CC1,0.0 +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](CC(C)C)[C@@H]1[NH2+][C@@H](C(=O)[O-])C[C@H]1c1ncc[nH]1,0.0 +CC(=O)N[C@H]1[C@H]([NH+]2CCC2)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 +CCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]1NC(C)=O,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 +CC(=O)N[C@H]1[C@H]([NH+]2CCCCC2)C=C(C(=O)[O-])C[C@@H]1N,0.0 +C=CC[C@H](O)[C@H](NC(C)=O)[C@@H]1[NH2+][C@@H](C(=O)[O-])C[C@H]1/C=C\C,0.0 +C=C[C@H](O)[C@H](NC(C)=O)[C@@H]1[NH2+][C@@H](C(=O)[O-])C[C@H]1/C=C\C,0.0 +C/C=C\[C@@H]1C[C@H](C(=O)[O-])[NH2+][C@H]1[C@@H](NC(C)=O)[C@@H](O)CC,0.0 +CC(=O)N[C@H]1[C@H]([NH+]2CCCCCC2)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]1CCC=CCO1,0.0 +C/C=C\[C@@H]1C[C@H](C(=O)[O-])[NH2+][C@H]1[C@@H](NC(C)=O)[C@@H](O)CCC,0.0 +CC(=O)N[C@H]1[C@H]([N@@H+]2[C@@H]3CCC[C@H]2CC3)C=C(C(=O)[O-])C[C@@H]1N,0.0 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+O=C(Cc1ccccc1)NCc1ccc(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)cc1,0.0 +Cc1[nH+]c(N)ccc1CNc1nc(Cl)c(C)n(CC(=O)Nc2cccc(C[NH3+])c2)c1=O,0.0 +[NH3+]CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2ccc(OCCc3ccccc3)cc2)n1,0.0 +CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC[NH+]=C(N)N)C(=O)c1nc2ccccc2s1,0.0 +O=C(CCCC(=O)OCN1C(=O)c2ccccc2S1(=O)=O)NCc1ccc(Cl)c(Cl)c1,0.0 +NC(=[NH2+])NCCC[C@H]1C(=O)N(C(=O)c2cccs2)[C@@H]1C(=O)[O-],0.0 +[NH3+]CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(CN2CCN(C(=O)CCc3ccccc3)CC2)n1,0.0 +CC(=O)N1CC=C[C@H]1C(=O)N[C@@H](CCC[NH+]=C(N)N)C(=O)c1nc2ccccc2s1,0.0 +NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]1CCC[N@H+]1Cc1ccccc1)C(=O)c1nc2ccccc2s1,0.0 +Cc1c(Cl)nc(N[C@H]2CC[C@H]([NH3+])CC2)c(=O)n1CC(=O)Nc1cccc(C[NH3+])c1,0.0 +[NH3+]CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(CN2CCN(C(=O)CCCc3ccccc3)CC2)n1,0.0 +Nc1[nH]c2cc3c(cc2[nH+]1)CCCN3Cc1ccc(S(=O)(=O)N2CCOCC2)cc1,0.0 +Nc1[nH]c2cc3c(cc2[nH+]1)CCCN3Cc1ccc(S(=O)(=O)N2CC[NH2+]CC2)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 +Cc1cc(CN(C)c2ccc3c4c(ccc(C)c24)C(=[NH2+])N3)ccn1,0.0 +Nc1[nH]c2cc3c(cc2[nH+]1)CCCN3Cc1ccc(S(=O)(=O)c2ccc(O)cc2)cc1,0.0 +CN(Cc1ccc(S(=O)(=O)c2ccccc2)cc1)c1ccc2c3c(cccc13)C(=O)N2,0.0 +Cc1ccc(-c2cn([C@@H]3C[C@@H](O)[C@@H](COP(=O)([O-])[O-])O3)c(=O)[nH]c2=O)cc1,0.0 +CN(Cc1ccnc(Sc2ccccc2)c1)c1ccc2c3c(cccc13)C(=[NH2+])N2,0.0 +CN(Cc1ccc(S(=O)(=O)c2ccccc2)cc1)c1ccc2c3c(cccc13)C(=[NH2+])N2,0.0 +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 +O=C([O-])CCNC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,0.0 +COc1ccc(S(=O)(=O)c2ccc(CN3CCCc4cc5[nH]c(N)[nH+]c5cc43)cc2)cc1,0.0 +Nc1[nH]c2cc3c(cc2[nH+]1)CCCN3Cc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1,0.0 +O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]2F)cc1F,0.0 +CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,0.0 +CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1nnc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])s1,0.0 +C/[NH+]=C1\Nc2ccc(N(C)Cc3ccc(S(=O)(=O)N4CCOCC4)cc3)c3c(C)ccc1c23,0.0 +Nc1nc2c(c(=O)[nH]1)C[C@@H](CCc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2,0.0 +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 +CCc1[nH+]c(N)nc(N)c1-c1cccc(Cl)c1,0.0 +C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(S(=O)(=O)c2ccccc2)cc1,0.0 +O=c1nc(NO)c(F)cn1[C@H]1C[C@H](O)[C@@H](COP(=O)([O-])[O-])O1,0.0 +Nc1nc(=O)c2c([nH]1)NC[C@@H](CCNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)N2,0.0 +CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ncc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])s1,0.0 +Cc1nc2ccc(CN(CCF)c3cnc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])s3)cc2c(=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 +Cc1cc2nc(N)[nH]c(=O)c2n1Cc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,0.0 +CCc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc2ccccc2c1,0.0 +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 +Nc1nc2c(c(=O)[nH]1)N[C@H](CCNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)CC2,0.0 +C#CCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,0.0 +CN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])s1,0.0 +Cc1c(Sc2ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc2)[nH]c2[nH+]c(N)nc(N)c12,0.0 +Cc1nc2ccc3ccc(CNc4ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c(F)c4)cc3c2c(=O)[nH]1,0.0 +CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ncc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])s1,0.0 +Nc1nc2c(c(=O)[nH]1)N[C@H](CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)CC2,0.0 +C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])nc1,0.0 +Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccncc1,0.0 +NC(=[NH2+])c1ccc2cc(C(=O)Nc3ccc4c(c3)CCC4)ccc2c1,0.0 +NC(=[NH2+])c1ccc2cc(NC(=O)Nc3ccccc3)ccc2c1,0.0 +NC(=[NH2+])c1ccc2cc(/C=C/c3cccc(CCO)c3)ccc2c1,0.0 +NC(=[NH2+])c1ccc2cc([C@H]3O[C@@H]3c3ccccc3)ccc2c1,0.0 +NC(=[NH2+])c1ccc2cc(C(=O)Nc3cccc(CC4CCCC4)c3)ccc2c1,0.0 +NC(=[NH2+])c1ccc2cc(C(=O)Nc3ccc4c(c3)CCCN4)ccc2c1,0.0 +NC(=[NH2+])c1ccc2cc(CCc3ccc4c(c3)CC[NH2+]C4)ccc2c1,0.0 +NC(N)=Nc1ncc(Cl)c2ccc(-c3ccc4c(c3)OCO4)cc12,0.0 +CC[C@@H]1CNCc2ccc(NC(=O)c3ccc4cc(C(N)=[NH2+])ccc4c3)cc21,0.0 +NC(=[NH2+])c1ccc2cccc(NC(=O)OCc3ccccc3)c2c1,0.0 +NC(=[NH2+])c1ccc(NC(=O)c2cc3cc4ccccc4cc3cc2O)cc1,0.0 +NC(=[NH2+])c1ccc2cc(C(=O)Nc3cccc(Oc4ccccc4)c3)ccc2c1,0.0 +NC(=[NH2+])c1ccc2[nH]c(-c3cccc(Oc4ccccc4)c3O)cc2c1,0.0 +NC(=[NH2+])c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3O)cc2c1,0.0 +NC(=[NH2+])c1ccc2cc(C(=O)Nc3ccc4c(c3)OCO4)ccc2c1,0.0 +C[C@H]1CCCC[C@@H]1Oc1cccc(-c2nc3cc(F)c(C(N)=[NH2+])cc3[nH]2)c1O,0.0 +NC(=[NH2+])c1ccc2nc(-c3cccc(Oc4ccccc4)c3O)[nH]c2c1,0.0 +NC(N)=Nc1ncc(Cl)cc1/C=C/c1ccc2c(c1)OCO2,0.0 +NC(N)=Nc1ncc(Cl)cc1/C=C/c1cccc(C(=O)[O-])c1,0.0 +CC(C)COc1cccc(-c2nc3cc(F)c(C(N)=[NH2+])cc3[nH]2)c1O,0.0 +CC(C)[C@H]1[NH2+]CCc2ccc(NC(=O)c3ccc4cc(C(N)=[NH2+])ccc4c3)cc21,0.0 +NC(=[NH2+])c1ccc2[nH]c(-c3cccc(OC4CCCC4)c3O)cc2c1,0.0 +NC(=[NH2+])c1ccc2[nH]c(-c3cccc(Br)c3[O-])cc2c1,0.0 +NC(=[NH2+])c1cc2[nH]c(-c3cccc(OC[C@@H]4CCCO4)c3O)nc2cc1F,0.0 +NC(=[NH2+])c1ccc2cc(C#Cc3ccc(C[NH3+])cc3)ccc2c1,0.0 +NC(=[NH2+])c1ccc2cc(C#Cc3ccc4c(c3)CCNC4)ccc2c1,0.0 +CC(C)Oc1cc(NC(=O)c2ccc3cc(C(N)=[NH2+])ccc3c2)cc(OC(C)C)c1,0.0 +NC(N)=Nc1ncc(Cl)cc1/C=C/C(=O)NCc1ccccc1,0.0 +NC(=[NH2+])c1ccc2cc(CCc3ccccc3)cc(-c3ccoc3)c2c1,0.0 +CSc1sc(C(N)=[NH2+])cc1-c1csc(Nc2ccc3c(c2)OCO3)n1,0.0 +CC(C)Oc1cc(NC(=O)c2ccc3cc(C(N)=[NH2+])ccc3c2)cc(OC2CCCC2)c1,0.0 +CC(C)C1=NCCc2ccc(NC(=O)c3ccc4cc(C(N)=[NH2+])ccc4c3)cc21,0.0 +C[C@H]1CCC[C@@H]1Oc1cccc(-c2nc3cc(F)c(C(N)=[NH2+])cc3[nH]2)c1O,0.0 +NC(=[NH2+])c1cc2[nH]c(-c3cccc(OC[C@@H]4CCC[NH2+]C4)c3O)nc2cc1F,0.0 +NC(=[NH2+])c1ccc2cccc(Nc3ncccn3)c2c1,0.0 +CSc1sc(C(N)=[NH2+])cc1-c1csc(NCCCc2ccccc2)n1,0.0 +NC(N)=Nc1ncc(Cl)cc1C#Cc1ccccc1,0.0 +NC(N)=[NH+]CCC[C@@H](CCl)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1,0.0 +Cc1cccc(NC(=O)Nc2ccc(-c3cncc4[nH]nc(N)c34)cc2)c1,0.0 +Nc1n[nH]c2ccnc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12,0.0 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+CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]1NC(C)=O,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 +CCCCc1nnc([C@@H]2OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]2NC(C)=O)n1CCC,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]1[C@H](N2CCOCC2)C=C(C(=O)[O-])C[C@@H]1N,0.0 +C=CC[C@H](CC)O[C@@H]1C=C(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 +Cc1c(C(=O)C(N)=O)c2c(OCCCC(=O)[O-])cccc2n1Cc1ccccc1-c1ccccc1,0.0 +CCc1c(C(=O)C(N)=O)c2c(OC/C([O-])=N/S(=O)(=O)c3ccccc3)cc3ccccc3c2n1Cc1ccccc1,0.0 +Cc1c(C(=O)C(N)=O)c2c(OCC(=O)[O-])cccc2n1Cc1cccc(-c2ccccc2)c1,0.0 +CCc1c(C(=O)C(N)=O)c2c(OCC(=O)[O-])cccn2c1Cc1ccccc1-c1ccccc1,0.0 +CCc1c(C(=O)C(N)=O)c2c(OCC(C)=O)cccn2c1Cc1ccccc1-c1ccccc1,0.0 +Cc1c(CC(N)=O)c2cc(OCCC[P@@](=O)([O-])O)ccc2n1Cc1ccccc1-c1ccccc1,0.0 +NC(=O)C(=O)c1c(C2CC2)n(Cc2ccccc2-c2ccccc2)c2cccc(OCC(=O)[O-])c12,0.0 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+CN(Cc1nc2ccccc2n1[C@H]1CC[N@H+](C)CC1)[C@@H]1CCCc2cccnc21,0.0 +c1ccc(C[NH2+]Cc2ccc(CN3CCC[NH2+]CCNCCC[NH2+]CC3)cc2)nc1,0.0 +CC(C)(C)[C@H]1CC[C@H](N/C(=[NH+]/C2CCCCC2)SCc2csc3[n+]2CCN3)CC1,0.0 +CC1(C)C[n+]2c(CS/C(NC3CCCCCC3)=[NH+]\C3CCCCCC3)csc2N1,0.0 +CN(Cc1[nH+]cc2ccccc2c1CCC[NH+](C)C)[C@H]1CCCc2cccnc21,0.0 +CN(Cc1nc2ccccc2n1CCC[NH3+])[C@@H]1CCCc2cccnc21,0.0 +c1sc2[n+](c1CS/C(N[C@H]1[C@@H]3C[C@H]4C[C@@H](C3)C[C@@H]1C4)=[NH+]\C1CCCCC1)CCN2,0.0 +c1sc2[n+](c1CS/C(NC1CCCCCCC1)=[NH+]\C1CCCCCCC1)CCN2,0.0 +c1sc2[n+](c1CS/C(NC1CCCCCCC1)=[NH+]\C1CCCCC1)CCN2,0.0 +CC1(C)C[n+]2c(CS/C(NC3CCCCC3)=[NH+]\C3CCCCC3)csc2N1,0.0 +c1sc2[n+](c1CS/C(NC1CCCCC1)=[NH+]\C1CCCCC1)CCN2,0.0 +c1sc2[n+](c1CS/C(NC1CCCC1)=[NH+]\C1CCCCC1)CCN2,0.0 +[NH3+]C/C=C/CN(Cc1nc2ccccc2[nH]1)[C@@H]1CCCc2cccnc21,0.0 +c1sc2[n+](c1CS/C(NC1CCCCCC1)=[NH+]\C1CCCCC1)CCN2,0.0 +C[NH+](C)CCCCN(Cc1nc2ccccc2[nH]1)[C@@H]1CCCc2cccnc21,0.0 +c1sc2[n+](c1CS/C(NC1CCCCCC1)=[NH+]\C1CCCCCC1)CCN2,0.0 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+CN(CCCc1ccc(Cl)cc1)c1nc(N2CC[NH+](C3CCCC3)CC2)nc(NCCc2ccc(O)cc2)[nH+]1,0.0 +Oc1ccc2c(ccc3c4ccccc4ccc23)c1O,0.0 +CC1=CC(C)(C)Nc2ccc3c(c21)C(=C1SCCCS1)Oc1ccc(F)cc1-3,0.0 +Cc1cc(-c2cc(-c3ccccc3)cc(N3CCC(Cc4ccccc4)CC3)[nH+]2)ccc1O,0.0 +CN(CCCc1ccc(Cl)cc1)c1nc(N2CCN(Cc3ccncc3)CC2)nc(NCCc2ccc(O)cc2)[nH+]1,0.0 +O=C(c1ccccc1Cl)c1oc2cc(O)ccc2c1-c1ccccc1,0.0 +Oc1ccc2c(c1)O[C@H](c1ccc(OCC[NH+]3CCCCCC3)cc1)C1=C2COc2cc(O)ccc21,0.0 +Oc1ccc(-c2nn3c(C(F)(F)F)cc(C(F)(F)F)nc3c2-c2ccc(O)cc2)cc1,0.0 +Oc1ccc2c(-c3cccc4c(O)cccc34)noc2c1,0.0 +Cc1cc(-c2cc(-c3ccccc3)cc(N(CCc3ccccc3)Cc3ccccc3)[nH+]2)ccc1O,0.0 +Oc1ccc(C2=c3ccc4n3[C@@H]3C(=CC=4)CCCC[C@@H]23)cc1,0.0 +O=C(/C=C/c1ccc(N2CCc3cc(O)ccc3[C@H]2c2ccccc2)cc1)N1CCOCC1,0.0 +O=C(c1ccc(OCC[NH+]2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)c3ccccc3c12,0.0 +Oc1ccc2c(c1)Cc1ccc3cc(O)ccc3c1[C@@H]2c1ccc(OCC[NH+]2CCCCC2)cc1,0.0 +O=S(=O)(c1cccc2ccccc12)N1CCc2cc(O)ccc2[C@@H]1c1ccc(OCC[NH+]2CCCC2)cc1,0.0 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+C[NH+](C)CCOc1ccc(-c2cccc(N)[nH+]2)c2c1[C@@H]1CC[C@H]2C1,0.0 +CC1=C(C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c2cccc(Cl)c2)CNCC1,0.0 +C[N@@H+]1CCC[C@@H]1CCNc1nc2cc(/N=C(\N)c3cccs3)ccc2s1,0.0 +Cc1cc(N)[nH+]c(C[C@@H]2C[NH2+]C[C@@H]2OCC[NH2+]CCOc2cccc(F)c2)c1,0.0 +Cc1noc(C)c1C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c1cccc(Cl)c1,0.0 +CCCN(CCc1ccc(-c2ccccc2)cc1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]1NC(C)=O,0.0 +CCCN(CCc1cccc(-c2ccccc2)c1)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(O)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 +CC(=O)N[C@@H]1[C@@H]([NH3+])CC(C(=O)[O-])=C[C@H]1OCc1ccccc1,0.0 +CC[C@@H](CCc1ccccc1)O[C@@H]1C=C(C(=O)[O-])C[C@H]([NH3+])[C@H]1NC(C)=O,0.0 +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 +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[C@H](CCc1ccccc1)O[C@@H]1C=C(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]([NH+]=C(N)N)[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 +CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]1NC(=O)C1CC1,0.0 +CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(O)O)=C[C@H](N)[C@H]1NC(C)=O,0.0 +CCCN(CCCc1ccccc1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]1NC(C)=O,0.0 +CCN(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]1[C@@H]([NH3+])C=C(C(=O)[O-])O[C@H]1C(=O)N1CCC[C@H]1C,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 +CC[C@@H](CC1CCCCC1)O[C@@H]1C=C(C(=O)[O-])C[C@H]([NH3+])[C@H]1NC(C)=O,0.0 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+O=C1c2cccc3cccc(c23)C(=O)N1C[C@H]1CC[N@H+](C[C@H](O)COc2cccc3[nH]c4ccccc4c23)CC1,0.0 +C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)[NH2+]C[C@H](O)c1cccc(NCc2ccc3ccccc3c2)c1,0.0 +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=C1c2cccc3cccc(c23)C(=O)N1C[C@H]1CC[N@H+](C[C@@H](O)COc2cccc3[nH]ccc23)CC1,0.0 +O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(CCCC3CCCC3)n2)cc1,0.0 +CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+]C2CCN(c3ccc(C(=O)N[C@@H](Cc4ccccc4)C(=O)[O-])cc3)CC2)ccc1O,0.0 +O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(Cc3cccc(F)c3)n2)cc1,0.0 +COc1ccccc1CNC(=O)c1cc2cc(C[C@@H](C)[NH2+]C[C@H](O)c3ccc(O)c(CO)c3)ccc2[nH]1,0.0 +O=S(=O)(Nc1ccccc1)c1ccc2c(c1)CCN2c1cccc(CCCC2CCCC2)[nH+]1,0.0 +CC(C)c1ccccc1OC[C@@H](O)C[N@H+]1CC[C@H](N2C(=O)c3cccc4cccc(c34)C2=O)CC1,0.0 +CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+]C2CCN(c3ccc(C(=O)N4CCC[C@H]4C(=O)[O-])cc3)CC2)ccc1O,0.0 +O=C(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1cccc(-c2ccccc2)c1,0.0 +[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 +CC(C)(Cc1ccc(Oc2ccc(C(N)=O)cn2)cc1)[NH2+]C[C@H](O)COc1cccc2c1C1(CC1)C(=O)N2,0.0 +CC(C)(Cc1ccc(Oc2ccc(C(N)=O)cn2)cc1)[NH2+]C[C@H](O)COc1cccc2[nH]c(=O)n(CCC3CCCC3)c12,0.0 +C[C@H](Cc1c[nH]c2c(OCc3ccccc3)cccc12)[NH2+]C[C@H](O)c1cccc([N-]S(=O)(=O)c2cccs2)c1,0.0 +CC(C)c1ccccc1OC[C@@H](O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1,0.0 +O=c1[nH]c2c([O-])ccc([C@@H](O)C[NH2+][C@@H]3CCCC[C@H]3OCc3ccccc3)c2s1,0.0 +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=C(NCCc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(CC[NH2+]C[C@H](O)c3cccnc3)cc2)cc1,0.0 +O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2cnc(CCCC3CCCC3)o2)cc1,0.0 +O=S(=O)(Nc1ccccc1)c1ccc2c(c1)CCN2c1noc(CCCC2CCCC2)n1,0.0 +C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)[NH2+]C[C@H](O)c1cccc(NC/C=C/c2ccccc2)c1,0.0 +O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(COc3ccc(F)cc3)n2)cc1,0.0 +CCCCCCc1cccc(N2CCc3cc(S(=O)(=O)Nc4ccccc4)ccc32)c1,0.0 +O=C1N(CCCC2CCCC2)CCN1c1ccc(S(=O)(=O)Nc2ccc(CC[NH2+]C[C@H](O)c3cccnc3)cc2)cc1,0.0 +C[NH+]1CCN(CC(=O)NCCCC(=O)Nc2ccc(CC(C)(C)[NH2+]C[C@@H](O)c3ccc(O)c4c3OCC(=O)N4)cc2)CC1,0.0 +O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(CCCC3CCCCC3)n2)cc1,0.0 +O=C(Nc1ccc(S(=O)(=O)Nc2ccc(CC[NH2+]C[C@H](O)COc3ccc(O)cc3)cc2)cc1)c1ccccc1,0.0 +CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C[C@H]3[NH2+]CCc4cc(O)c(O)cc43)cc2)cc1,0.0 +OCCCC[NH+]1CCN([C@@H]2C[C@@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1,0.0 +O=S(=O)(Nc1ccccc1)c1ccc2c(c1)CCN2c1nc(CCCC2CCCC2)cs1,0.0 +O=S(=O)(CCc1ccccc1)[N-]c1ccc(CC[NH2+]C[C@H](O)COc2ccc(O)cc2)cc1,0.0 +O=C(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1cccc(CCc2ccccc2)c1,0.0 +O=C(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2ccccc2)cc1,0.0 +C[C@H](Cc1ccc(NC(=O)Cc2[nH+]ccn2Cc2ccccc2)cc1)[NH2+]C[C@H](O)COc1ccccc1,0.0 +COc1cc(-c2ccc(C[C@H]3[NH2+]CCc4cc(O)c(O)cc43)cc2)cc(OC)c1OC,0.0 +Cn1nnc(-c2ccc3nc(-c4ccccc4)c(-c4ccc(C[N@H+]5CC[C@H](n6c(=O)[nH]c7ccccc76)CC5)cc4)nc3c2)n1,0.0 +Nc1n[nH]c2nc(-c3ccc(C[N@H+]4CC[C@H](n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)cc12,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4cc(-n5cnnn5)ccc4nc3-c3ccccc3)cc2)CC1,0.0 +c1ccc2c(C[C@@H](COc3cncc(-c4ccc5nonc5c4)c3)Nc3ccc4nonc4c3)c[nH]c2c1,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3ncc(-c4nnn[n-]4)cc3-c3ccccc3)cc2)CC1,0.0 +Fc1ccc2nc([C@H]3CC[N@H+](Cc4ccc(-c5ncc(-c6nnn[n-]6)cc5-c5ccccc5)cc4)CC3)[nH]c2c1,0.0 +O=c1[nH]nc2c3cc(-c4ccccc4)c(-c4ccc(C[N@H+]5CC[C@H](c6n[nH]c(-c7ccccn7)n6)CC5)cc4)nc3ccn12,0.0 +O=c1[nH]c2ccc(N[C@H](COc3cncc(-c4ccc5[nH]c(=O)sc5c4)c3)Cc3c[nH]c4ccccc34)cc2s1,0.0 +Nc1nnc2c3cc(-c4ccccc4)c(-c4ccc(C[N@H+]5CC[C@H](n6cnc(-c7ccccn7)c6)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=C([O-])c1ccc2nc(-c3ccccc3)c(-c3ccc(C[N@H+]4CC[C@H](n5c(=O)[nH]c6ccccc65)CC4)cc3)nc2c1,0.0 +Cc1nc2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4ncnc(N)c4cc3-c3ccccc3)cc2)CC1,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4cc5nc[nH]c5cc4nc3-c3ccccc3)cc2)CC1,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4cc5cn[nH]c5cc4nc3-c3ccccc3)cc2)CC1,0.0 +Nc1ncnc2nc(-c3ccc(C[N@H+]4CC[C@H](n5cnc6c(N)ncnc65)CC4)cc3)c(-c3ccccc3)cc12,0.0 +c1ccc(-c2cc([C@H]3CC[N@H+](Cc4ccc(-c5nc6ncccc6cc5-c5ccccc5)cc4)CC3)n[nH]2)cc1,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4ccccc4cc3-c3ccccc3)cc2)CC1,0.0 +O=C1Nc2ccc(N[C@H](COc3cncc(-c4ccc5c(c4)C(=O)C(=O)N5)c3)Cc3c[nH]c4ccccc34)cc2C1=O,0.0 +O=c1ccc(-c2cc([C@H]3CC[N@H+](Cc4ccc(-c5nc6ncccc6cc5-c5ccccc5)cc4)CC3)n[nH]2)c[nH]1,0.0 +Cn1nnnc1-c1cnc(-c2ccc(C[N@H+]3CC[C@H](n4c(=O)[nH]c5ccccc54)CC3)cc2)c(-c2ccccc2)c1,0.0 +c1ccc(-c2cc3cccnc3nc2-c2ccc(C[N@H+]3CC[C@H](c4cc(-c5ccccn5)[nH]n4)CC3)cc2)cc1,0.0 +Cc1nc(-c2ccc(C[N@H+]3CC[C@H](n4c(=O)[nH]c5ccccc54)CC3)cc2)c(-c2ccccc2)[nH]c1=O,0.0 +c1ccc(-c2cc3cnc(-n4ccnc4)nc3nc2-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 +N#Cc1cc(-c2ccccc2)c(-c2ccc(C[N@H+]3CC[C@H](n4c(=O)[nH]c5ccccc54)CC3)cc2)nc1Cl,0.0 +c1ccc(-c2cc3ncccc3nc2-c2ccc(C[N@H+]3CC[C@H](c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1,0.0 +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 +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(-c2cc3ccncc3nc2-c2ccc(C[N@H+]3CC[C@H](c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1,0.0 +CC(C)(Cc1ccccc1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +c1ccc(-c2nc3ccccc3nc2-c2ccc(C[N@H+]3CC[C@H](c4cc(-c5ccncc5)[nH]n4)CC3)cc2)cc1,0.0 +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=C1NCCc2nc(-c3ccc(C[N@H+]4CC[C@H](c5n[nH]c(-c6ccccn6)n5)CC4)cc3)c(-c3ccccc3)cc21,0.0 +O=c1[nH]c2ccc(N[C@H](COc3cncc(-c4ccc5[nH]c(=O)[nH]c5c4)c3)Cc3c[nH]c4ccccc34)cc2[nH]1,0.0 +O=C1Cc2cc(N[C@H](COc3cncc(-c4ccc5c(c4)CC(=O)N5)c3)Cc3c[nH]c4ccccc34)ccc2N1,0.0 +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 +O=c1[nH]ccc2nc(-c3ccc(C[N@H+]4CC[C@H](c5n[nH]c(-c6cnccn6)n5)CC4)cc3)c(-c3ccccc3)cc12,0.0 +c1ccc(-c2cc3cnccc3nc2-c2ccc(C[N@H+]3CC[C@H](c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1,0.0 +O=c1[nH]ccc2nc(-c3ccc(C[N@H+]4CC[C@H](c5n[nH]c(-c6ncccn6)n5)CC4)cc3)c(-c3ccccc3)cc12,0.0 +C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4,0.0 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4ccc5ccccc5c4)c3)cc12,0.0 +CSc1ncc2cc(-c3ccccc3)c(-c3ccc(C[N@H+]4CC[C@H](c5n[nH]c(-c6ccccn6)n5)CC4)cc3)nc2n1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnc(C#Cc4ccccc4)cc3c2)c1)Cc1c[nH]c2ccccc12,0.0 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+N/C(=N\c1ccc2nc(N[C@H]3CC[N@H+](Cc4ccccc4)CC3)sc2c1)c1cccs1,0.0 +Cn1cncc1C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c1cccc(Cl)c1,0.0 +[NH2+]=C1Nc2cc(CCC[NH2+]Cc3cccc(Cl)c3)ccc2[C@H]2CCC[C@@H]12,0.0 +Nc1cccc(-c2ccc(OCC[NH+]3CCCC3)c3c2CCCC3)[nH+]1,0.0 +Nc1cccc(-c2ccc(OCC[NH+]3CCCC3)c3ccccc23)[nH+]1,0.0 +N/C(=N\c1ccc2sc(N[C@H]3CC[N@H+](Cc4ccccc4)CC3)nc2c1)c1cccs1,0.0 +CC1=C(C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c2cccc(Cl)c2)CNCC1,0.0 +Cc1noc(C)c1C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c1cccc(Cl)c1,0.0 +Cc1cc(N)[nH+]c(C[C@H]2C[NH2+]C[C@H]2NCCOCCc2cccc(F)c2)c1,0.0 +C[N@@H+]1CC[C@@H](Oc2ccc(-c3cccc(N)[nH+]3)c3ccccc23)C1,0.0 +Cc1cc(C[C@H]2C[NH2+]C[C@H]2NCC[NH2+]CCc2cccc(F)c2)cc(N)[nH+]1,0.0 +C[N@@H+]1CCC[C@@H]1COc1ccc(-c2cccc(N)[nH+]2)c2ccccc12,0.0 +[NH2+]=C1Nc2cc(C[NH2+]Cc3cccc(Cl)c3)ccc2[C@H]2CCC[C@@H]12,0.0 +C[NH+](C)C1CCN(CCOc2ccc(-c3cccc(N)[nH+]3)c3ccccc23)CC1,0.0 +CC(C)C[NH+]1CCN(CCc2ccc(-c3cccc(N)[nH+]3)cc2)CC1,0.0 +O=C(c1c[nH]cn1)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1cccc(Cl)c1,0.0 +Nc1cccc(-c2ccc(OCC[NH+]3CCCC3)c3c2CCC3)[nH+]1,0.0 +C[NH+]1CCN(CCOc2ccc(-c3cccc(N)[nH+]3)c3ccccc23)CC1,0.0 +C[NH+]1CCN(CCOc2ccc(-c3cccc(N)[nH+]3)c3c2CCCC3)CC1,0.0 +C[NH+](C)[C@@H]1CCCC[C@@H]1Oc1ccc(-c2cccc(N)[nH+]2)c2ccccc12,0.0 +Cc1cc(N)[nH+]c(C[C@@H]2C[NH2+]C[C@@H]2OCC[NH2+]CCOc2cccc(F)c2)c1,0.0 +C[NH+](C)CCOc1ccc(-c2cccc(N)[nH+]2)c2c1CCCCC2,0.0 +C[NH+]1CCN(CCOc2ccc(-c3cccc(N)[nH+]3)c3c2CCC3)CC1,0.0 +C[NH+](C)CCOc1ccc(-c2cccc(N)[nH+]2)c2ccccc12,0.0 +N/C(=N\c1ccc2nc(NCCc3ccccn3)sc2c1)c1cccs1,0.0 +C[NH+](C)CCOc1ccc(-c2cccc(N)[nH+]2)c2c1CCCC2,0.0 +[NH2+]=C(Nc1ccc(CCNCc2cccc(Cl)c2)cc1)c1cccs1,0.0 +C[N@@H+]1CCC[C@@H]1CCNc1nc2cc(/N=C(\N)c3cccs3)ccc2s1,0.0 +C[NH+](C)CCOc1ccc(-c2cccc(N)[nH+]2)c2c1CCC2,0.0 +N/C(=N\c1ccc2nc(NCCN3CCOCC3)sc2c1)c1cccs1,0.0 +CC(=O)N[C@@H]1[C@@H]([NH3+])C=C(C(=O)[O-])O[C@H]1C(=O)N(CCc1ccccc1)C1CC1,0.0 +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(CCc1ccc(-c2ccccc2)cc1)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 +CC[C@@H](CCc1ccccc1)O[C@@H]1C=C(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 +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](N)[C@H]1NC(=O)C(F)(F)F,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]([NH+]2CCCCCCCC2)C=C(C(=O)[O-])C[C@@H]1N,0.0 +CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(O)O)=C[C@H](N)[C@H]1NC(C)=O,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 +CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]1NC(=O)CC,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 +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(CCc1cccc(O)c1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]1NC(C)=O,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](CC1CCCCC1)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](C(=O)N2[C@H](C)CC[C@H]2C)OC(C(=O)[O-])=C[C@@H]1[NH3+],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 +CC(=O)N[C@H]1[C@H]([N@@H+]2[C@@H]3CCC[C@H]2CC3)C=C(C(=O)[O-])C[C@@H]1N,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]1[C@@H]([NH3+])CC(C(=O)[O-])=C[C@H]1Oc1ccccc1,0.0 +CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH+]=C(N)N)[C@H]1NC(C)=O,0.0 +CC(=O)N[C@@H]1[C@@H]([NH3+])CC(C(=O)[O-])=C[C@H]1OCc1ccccc1,0.0 +CC(=O)N[C@@H]1[C@@H]([NH3+])CC(C(=O)[O-])=C[C@H]1OC1CCCCC1,0.0 +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 +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]([N@H+](C)C2CCCCC2)C=C(C(=O)[O-])C[C@@H]1N,0.0 +CC(=O)N[C@H]1[C@H]([NH+]2CCCCCC2)C=C(C(=O)[O-])C[C@@H]1N,0.0 +CC(=O)N[C@H]1[C@H]([NH+]2CCCCC2)C=C(C(=O)[O-])C[C@@H]1N,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[C@H]1CC[N@H+]([C@@H]2C=C(C(=O)[O-])C[C@H](N)[C@H]2NC(C)=O)CC1,0.0 +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]1[C@@H]([NH3+])C=C(C(=O)[O-])O[C@H]1C(=O)N1[C@H](C)CCN1C,0.0 +CCCCCCC[C@H](CC)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](N2CCCCC[C@@H]2CO)C=C(C(=O)[O-])C[C@@H]1[NH3+],0.0 +CC(=O)N[C@@H]1[C@@H]([NH3+])CC(C(=O)[O-])=C[C@H]1OC1CCCC1,0.0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(=O)[O-])=C[C@H]1[N@H+]1CC[C@H](C)CC1,0.0 +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 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+OCCCC[NH+]1CCN([C@@H]2C[C@@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1,0.0 +COc1ccc(C[C@H]2CC[N@H+](C[C@@H](O)COc3cccc4[nH]c5ccccc5c34)CC2)cc1,0.0 +O=C(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2ccccc2)cc1,0.0 +O[C@H](COc1cccc2[nH]c3ccccc3c12)C[N@H+]1CC[C@H](Cc2cccnc2)CC1,0.0 +CC(C)c1ccccc1OC[C@@H](O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1,0.0 +O=S(=O)([N-]c1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(CCc3ccccc3)cs2)cc1,0.0 +O=S(=O)([N-]c1ccc(CC[NH2+]C[C@H](O)COc2ccc(O)cc2)cc1)c1cnc2ccccc2c1,0.0 +C[C@@H]([NH2+]C[C@H](O)c1ccc([O-])c2[nH]c(=O)sc12)c1ccc2ccccc2c1,0.0 +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 +CC(C)(C)[NH2+]C[C@@H](O)CON=C1c2ccccc2-c2ccccc21,0.0 +CCC[NH2+]C[C@@H](O)COc1ccc2c(=O)cc(-c3ccccc3)oc2c1,0.0 +CC(C)c1ccccc1OC[C@@H](O)C[N@H+]1CC[C@H](CN2C(=O)CCCC2=O)CC1,0.0 +O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(Cc3cccc(F)c3)n2)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=S(=O)(Nc1ccccc1)c1ccc2c(c1)CCN2c1noc(CCCC2CCCC2)n1,0.0 +O=c1[nH]c2c([O-])ccc([C@@H](O)C[NH2+][C@@H]3CCCc4ccccc43)c2s1,0.0 +CC(C)(Cc1ccc(Oc2ccc(C(N)=O)cn2)cc1)[NH2+]C[C@H](O)COc1cccc2c1C1(CC1)C(=O)N2,0.0 +O=C(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1cccc(CCc2ccccc2)c1,0.0 +COc1ccccc1CNC(=O)c1cc2cc(C[C@@H](C)[NH2+]C[C@H](O)c3ccc(O)c(CO)c3)ccc2[nH]1,0.0 +CC(C)c1ccccc1OC[C@@H](O)C[N@H+]1CC[C@H](CN2C(=O)c3ccccc3C2=O)CC1,0.0 +COc1ccc([C@H](Cc2ccccc2)[NH2+]C[C@@H](O)Cc2ccc(O)c([N-]S(C)(=O)=O)c2)cc1OC,0.0 +COc1ccc([C@H](CCc2cccc(Cl)c2)[NH2+]C[C@H](O)Cc2ccc(O)c([N-]S(C)(=O)=O)c2)cc1OC,0.0 +COc1ccc(C[C@@H](C)[NH2+]C[C@H](O)c2ccc([O-])c3[nH]c(=O)ccc23)cc1,0.0 +CC(C)(Cc1ccc2ccccc2c1)[NH2+]C[C@@H](O)COc1cccc(Cl)c1C#N,0.0 +O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-n2ncc(Cc3cccc(F)c3)n2)cc1,0.0 +O=S(=O)(Nc1ccccc1)c1ccc2c(c1)CCN2c1nc(CCCC2CCCC2)cs1,0.0 +CC(C)c1ccccc1OC[C@@H](O)C[N@H+]1CC[C@H](N2C(=O)c3cccc4cccc(c34)C2=O)CC1,0.0 +O=c1[nH]c2c([O-])ccc([C@@H](O)C[NH2+][C@@H]3CCCC[C@H]3OCc3ccccc3)c2s1,0.0 +O=C(Nc1ccccc1)Nc1ccc(CC[NH2+]C[C@H](O)COc2ccccc2)cc1,0.0 +O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2coc(Cc3ccc(F)c(F)c3)n2)cc1,0.0 +O=c1[nH]c2ccc(N[C@H](COc3cncc(-c4ccc5[nH]c(=O)[nH]c5c4)c3)Cc3c[nH]c4ccccc34)cc2[nH]1,0.0 +O=C1Cc2ccc(N[C@H](COc3cncc(-c4ccc5c(n4)NC(=O)C5)c3)Cc3c[nH]c4ccccc34)nc2N1,0.0 +O=c1[nH]c2ccc(N[C@H](COc3cncc(-c4ccc5[nH]c(=O)oc5c4)c3)Cc3c[nH]c4ccccc34)cc2o1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnc(-c4ccccc4)cc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +O=C1Cc2cc(N[C@H](COc3cncc(-c4ccc5c(c4)CC(=O)N5)c3)Cc3c[nH]c4ccccc34)ccc2N1,0.0 +Cc1nc(-c2ccc(C[N@H+]3CC[C@H](n4c(=O)[nH]c5ccccc54)CC3)cc2)c(-c2ccccc2)[nH]c1=O,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4cc5cn[nH]c5cc4nc3-c3ccccc3)cc2)CC1,0.0 +O=C1Nc2ccc(N[C@H](COc3cncc(-c4ccc5c(c4)C(=O)C(=O)N5)c3)Cc3c[nH]c4ccccc34)cc2C1=O,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4cc5nc[nH]c5cc4nc3-c3ccccc3)cc2)CC1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnc(-c4ccncc4)cc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +O=C1NCCc2nc(-c3ccc(C[N@H+]4CC[C@H](c5n[nH]c(-c6ccccn6)n5)CC4)cc3)c(-c3ccccc3)cc21,0.0 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4cccc(-c5ccccc5)c4)c3)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 +COc1ccc2ccccc2c1C[C@H]([NH3+])COc1cncc(-c2ccc3[nH]nc(C)c3c2)c1,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3ncc(-c4nnn[n-]4)cc3-c3ccccc3)cc2)CC1,0.0 +c1ccc(-c2cc3ccncc3nc2-c2ccc(C[N@H+]3CC[C@H](c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1,0.0 +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(-c5ccccn5)[nH]n4)CC3)cc2)cc1,0.0 +O=c1[nH]c2ccc(N[C@H](COc3cncc(-c4ccc5[nH]c(=O)sc5c4)c3)Cc3c[nH]c4ccccc34)cc2s1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3[nH]c(=O)oc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnccc3c2)c1)Cc1n[nH]c2ccccc12,0.0 +O=c1[nH]ccc2nc(-c3ccc(C[N@H+]4CC[C@H](c5n[nH]c(-c6cnccn6)n5)CC4)cc3)c(-c3ccccc3)cc12,0.0 +CC(C)=C1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +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(-c2ccc3cnc(-c4ccco4)cc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +c1ccc(-c2cc3cccnc3nc2-c2ccc(C[N@H+]3CC[C@H](c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1,0.0 +O=c1[nH]ccc2nc(-c3ccc(C[N@H+]4CC[C@H](c5n[nH]c(-c6ncccn6)n5)CC4)cc3)c(-c3ccccc3)cc12,0.0 +N#Cc1cc(-c2ccccc2)c(-c2ccc(C[N@H+]3CC[C@H](n4c(=O)[nH]c5ccccc54)CC3)cc2)nc1Cl,0.0 +c1ccc(-c2cc3cccnc3nc2-c2ccc(C[N@H+]3CC[C@H](c4cc(-c5cccnc5)[nH]n4)CC3)cc2)cc1,0.0 +[NH3+][C@H](CNc1cc(-c2ccc3cnccc3c2)no1)Cc1ccc(C(F)(F)F)cc1,0.0 +O=Nc1c([O-])[nH]c2ccc(N[C@H](COc3cncc(-c4ccc5[nH]c([O-])c(N=O)c5c4)c3)Cc3c[nH]c4ccccc34)cc12,0.0 +c1ccc(-c2cc3ncccc3nc2-c2ccc(C[N@H+]3CC[C@H](c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1,0.0 +COc1ccc(O)c(C(=O)c2ccc(C(=O)O[C@@H]3CCC[NH2+]C[C@@H]3NC(=O)c3ccncc3)cc2)c1F,0.0 +[NH3+][C@H](COc1cnc2ccc(-c3ccncc3)cc2c1)Cc1c[nH]c2ccccc12,0.0 +Nc1ncnc2nc(-c3ccc(C[N@H+]4CC[C@H](c5nc6ccc(F)cc6[nH]5)CC4)cc3)c(-c3ccccc3)cc12,0.0 +O=c1ccc(-c2cc([C@H]3CC[N@H+](Cc4ccc(-c5nc6ncccc6cc5-c5ccccc5)cc4)CC3)n[nH]2)c[nH]1,0.0 +[NH3+][C@H](CNc1nnc(-c2ccc3cnccc3c2)o1)Cc1ccc(C(F)(F)F)cc1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3[nH]nc(-c4ccccc4)c3c2)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2c[nH]c4ccccc24)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +O=c1[nH]nc2c3cc(-c4ccccc4)c(-c4ccc(C[N@H+]5CC[C@H](c6n[nH]c(-c7ccccn7)n6)CC5)cc4)nc3ccn12,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4ccc(-n5cnnn5)cc4nc3-c3ccccc3)cc2)CC1,0.0 +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 +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=C1NCCc2nc(-c3ccc(C[N@H+]4CC[C@H](c5n[nH]c(-c6ccccn6)n5)CC4)cc3)c(-c3ccccc3)cc21,0.0 +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 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3ncc(-c4nnn[n-]4)cc3-c3ccccc3)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(-c5ccccn5)[nH]n4)CC3)cc2)cc1,0.0 +O=c1[nH]ccc2nc(-c3ccc(C[N@H+]4CC[C@H](c5n[nH]c(-c6cnccn6)n5)CC4)cc3)c(-c3ccccc3)cc12,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4ccc(-c5nnn[n-]5)cc4nc3-c3ccccc3)cc2)CC1,0.0 +[NH3+]C1(Cc2ccc3ccccc3c2)CCN(c2ncnc3[nH]ccc23)CC1,0.0 +c1ccc(-c2cc3cccnc3nc2-c2ccc(C[N@H+]3CC[C@H](c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1,0.0 +Cc1ccc2nc([C@H]3CC[N@H+](Cc4ccc(-c5ncc(-c6nnn[n-]6)cc5-c5ccccc5)cc4)CC3)[nH]c2c1,0.0 +O=c1[nH]ccc2nc(-c3ccc(C[N@H+]4CC[C@H](c5n[nH]c(-c6ncccn6)n5)CC4)cc3)c(-c3ccccc3)cc12,0.0 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+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(NCCCC[NH+]1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2c(c1)-c1ccccc1-2,0.0 +O=C1NCN(c2ccccc2)C12CCN(Cc1ccc3nsnc3c1)CC2,0.0 +O=C(CCC[N@@H+]1CC[C@@H]2[C@@H](C1)c1cc(F)ccc1N2c1ccc(F)cc1)c1ccc(F)cc1,0.0 +Cc1c(CNc2ccc3c4c(cccc24)-c2ccccc2-3)cnc2[nH+]c(N)nc(N)c12,0.0 +Cc1c(CNc2c3ccccc3cc3ccccc23)cnc2[nH+]c(N)nc(N)c12,0.0 +Cc1c(C[NH2+]C2c3ccccc3-c3ccccc32)cnc2[nH+]c(N)nc(N)c12,0.0 +Cc1c(CNc2ccc3ccc4cccc5ccc2c3c45)cnc2[nH+]c(N)nc(N)c12,0.0 +Cc1c(CNc2ccc3c(c2)Cc2ccccc2-3)cnc2[nH+]c(N)nc(N)c12,0.0 +Nc1nc(N)c2nc(Cn3c4ccccc4c4ccccc43)cnc2n1,0.0 +CN(c1ccc2ccccc2c1)c1ccc2[nH+]c(N)nc(N)c2n1,0.0 +Nc1nc(N)c2nc(CN3c4ccccc4Cc4ccccc43)cnc2n1,0.0 +Cc1c(CCc2cccc3ccccc23)cnc2[nH+]c(N)nc(N)c12,0.0 +COc1cc(-c2ccccc2)ccc1NCc1cnc2[nH+]c(N)nc(N)c2c1C,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 +Cc1c(CNc2ccc3ccccc3c2)cnc2[nH+]c(N)nc(N)c12,0.0 +CC1(C)[NH+]=C(N)N=C(N)N1c1cccc(COc2cccc(-c3ccccc3)c2)c1,0.0 +Nc1nc(N)c2nc(CSc3ccc4ccccc4c3)ccc2[nH+]1,0.0 +CCN(Cc1cccc2ccccc12)c1ccc2[nH+]c(N)nc(N)c2c1,0.0 +COc1ccc(-c2ccccc2)cc1NCc1cnc2[nH+]c(N)nc(N)c2c1C,0.0 +CC1(C)[NH+]=C(N)N=C(N)N1c1cccc(COc2ccc3ccccc3c2)c1,0.0 +Nc1nc(N)c2nc(CCc3cccc4ccccc34)cnc2n1,0.0 +COc1cc2c(cc1OC)CN(Cc1cnc3[nH+]c(N)nc(N)c3c1C)CC2,0.0 +CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])c2ccccc12,0.0 +Nc1nc(N)c2c(C#Cc3ccccc3)cccc2[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 +CC1(C)[NH+]=C(N)N=C(N)N1c1cccc(OCc2ccccc2)c1,0.0 +COc1cc([C@H](C)C#Cc2c(N)nc(N)[nH+]c2C)ccc1-c1ccccc1C,0.0 +Nc1nc(N)c2nc(CN3c4ccccc4CCc4ccccc43)cnc2n1,0.0 +Nc1nc(N)c2nc(CN3c4ccccc4Sc4ccccc43)cnc2n1,0.0 +CC(=O)Nc1cccc(OCc2cccc(N3C(N)=NC(N)=[NH+]C3(C)C)c2)c1,0.0 +Cc1c(CNc2ccc3ncccc3c2)cnc2[nH+]c(N)nc(N)c12,0.0 +CCc1[nH+]c(N)nc(N)c1-c1ccc(NCc2ccc(C(=O)N3CCCCC3)cc2)c([N+](=O)[O-])c1,0.0 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+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 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+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 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+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 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+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 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+O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(CCCC3CCCCC3)n2)cc1,0.0 +O=C(NCCc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(CC[NH2+]C[C@H](O)c3cccnc3)cc2)cc1,0.0 +COc1cccc(CCNC(=O)c2cc3cc(C[C@@H](C)[NH2+]C[C@H](O)c4ccc(O)c(CO)c4)ccc3[nH]2)c1,0.0 +C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)[NH2+]C[C@H](O)c1cccc(NCc2ccc3ccccc3c2)c1,0.0 +COc1ccccc1CNC(=O)c1cc2cc(C[C@@H](C)[NH2+]C[C@H](O)c3ccc(O)c(CO)c3)ccc2[nH]1,0.0 +O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(COc3ccc(F)cc3)n2)cc1,0.0 +O=S(=O)(Nc1ccccc1)c1ccc2c(c1)CCN2c1noc(CCCC2CCCC2)n1,0.0 +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 +CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+]C2CCN(c3ccc(C(=O)N4CCC[C@H]4C(=O)[O-])cc3)CC2)ccc1O,0.0 +O=C(c1ccccc1)[C@H]1CC[N@H+](C[C@@H](O)COc2cccc3[nH]c4ccccc4c23)CC1,0.0 +C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)[NH2+]C[C@H](O)c1cccc(NCc2ccccc2)c1,0.0 +C[C@@H]([NH2+]C[C@H](O)c1ccc([O-])c2[nH]c(=O)sc12)c1ccc2ccccc2c1,0.0 +C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)[NH2+]C[C@H](O)c1cccc(NC/C=C/c2ccccc2)c1,0.0 +O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(Cc3cccc(F)c3)n2)cc1,0.0 +C[C@H](Cc1c[nH]c2c(OCc3ccccc3)cccc12)[NH2+]C[C@H](O)c1cccc([N-]S(=O)(=O)c2cccs2)c1,0.0 +C[C@H](Cc1ccc2[nH]c(C(=O)NCc3nccs3)cc2c1)[NH2+]C[C@H](O)c1ccc(O)c(CO)c1,0.0 +O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-n2ncc(Cc3cccc(F)c3)n2)cc1,0.0 +C[C@H](Cc1cccc2ccccc12)[NH2+]C[C@H](O)c1cc(O)cc(O)c1,0.0 +C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)[NH2+]C[C@H](O)c1cccc(NC(=O)c2ccccc2)c1,0.0 +O[C@H](COc1cccc2[nH]c3ccccc3c12)C[N@H+]1CC[C@H](Cc2cccnc2)CC1,0.0 +O=C(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1cccc2ccnn12,0.0 +O=C(Nc1ccc(S(=O)(=O)Nc2ccc(CC[NH2+]C[C@H](O)COc3ccc(O)cc3)cc2)cc1)OCc1ccccc1,0.0 +O=C(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2ccccc2)cc1,0.0 +O=c1n(CCCC2CCCC2)ccn1-c1ccc(S(=O)(=O)[N-]c2ccc(CC[NH2+]C[C@H](O)c3cccnc3)cc2)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 +COc1ccc(C[C@H]2CC[N@H+](C[C@@H](O)COc3cccc4[nH]c5ccccc5c34)CC2)cc1,0.0 +O=c1[nH]c2c([O-])ccc([C@@H](O)C[NH2+][C@@H]3CCC[C@@H]3C3CCCCC3)c2s1,0.0 +O=S(=O)([N-]c1ccc(CC[NH2+]C[C@H](O)COc2ccc(O)cc2)cc1)c1cnc2ccccc2c1,0.0 +CCCCCCc1cccc(N2CCc3cc(S(=O)(=O)Nc4ccccc4)ccc32)c1,0.0 +O=C(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1cccc(CCc2ccccc2)c1,0.0 +CC(C)(Cc1c[nH]c2ccccc12)[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](c2c[nH]c4ccccc24)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +CC(C)=C1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4ccc5ccccc5c4)c3)cc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnccc3c2)c1)Cc1ccc2ccccc2c1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnc(-c4ccccc4)cc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnc(-c4ccncc4)cc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +O=C1Nc2ccc(N[C@H](COc3cncc(-c4ccc5c(c4)C(=O)C(=O)N5)c3)Cc3c[nH]c4ccccc34)cc2C1=O,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnc(C#Cc4ccccc4)cc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +O=c1[nH]c2ccc(N[C@H](COc3cncc(-c4ccc5[nH]c(=O)[nH]c5c4)c3)Cc3c[nH]c4ccccc34)cc2[nH]1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)C(F)(F)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4cnc5ccccc5c4)c3)cc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnc(-c4ccco4)cc3c2)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(-c2ccc3cnccc3c2)c1)Cc1cnc2ccccc2c1,0.0 +CC(C)(Cc1cccnc1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3[nH]nc(N4CCOCC4)c3c2)c1)Cc1c[nH]c2ccccc12,0.0 +CC(C)(Cc1ccc[nH]1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +CC(C)(Cc1ccccc1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3[nH]nc(-c4cccs4)c3c2)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3[nH]nc(-c4ccc[nH]4)c3c2)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cnc(-c2ccco2)c(-c2ccc3cnccc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +Cc1n[nH]c2ccc(-c3cc(OC[C@@H]([NH3+])Cc4c[nH]c5cc(F)ccc45)cnc3-c3ccoc3)cc12,0.0 +O=C1Cc2ccc(N[C@H](COc3cncc(-c4ccc5c(n4)NC(=O)C5)c3)Cc3c[nH]c4ccccc34)nc2N1,0.0 +COc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H]([NH3+])Cc5c[nH]c6ccccc56)c4)cc3c2cc1OC,0.0 +O=c1[nH]c2ccc(N[C@H](COc3cncc(-c4ccc5[nH]c(=O)oc5c4)c3)Cc3c[nH]c4ccccc34)cc2o1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2cccnc2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +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](COc1cncc(-c2ccc3c(c2)/C(=C\c2ccco2)C(=O)N3)c1)Cc1ccccc1,0.0 +c1ccc2c(C[C@@H](COc3cncc(-c4ccc5nonc5c4)c3)Nc3ccc4nonc4c3)c[nH]c2c1,0.0 +CC(C)(Cc1cccs1)[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](C2CC2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +CNC(=O)Nc1ccc(CNc2c(C(=O)Nc3ccc4c(c3)OC(F)(F)C(F)(F)O4)cnn2C)cn1,0.0 +CC(C)(Cc1ccco1)[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](c2ccccc2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +O=c1[nH]ccc2nc(-c3ccc(C[N@H+]4CC[C@H](c5n[nH]c(-c6cnccn6)n5)CC4)cc3)c(-c3ccccc3)cc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)C(=O)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)(Cc1cc[nH]c1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +O=c1[nH]nc2c3cc(-c4ccccc4)c(-c4ccc(C[N@H+]5CC[C@H](c6n[nH]c(-c7ccccn7)n6)CC5)cc4)nc3ccn12,0.0 +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 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)/C(=C/c2ccc[nH]2)C(=O)N3)c1)Cc1ccccc1,0.0 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4ccc5c(c4)OCO5)c3)cc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3[nH]nc(-c4nccs4)c3c2)c1)Cc1c[nH]c2ccccc12,0.0 +Nc1ncnc2nc(-c3ccc(C[N@H+]4CC[C@H](c5nc6ccc(F)cc6[nH]5)CC4)cc3)c(-c3ccccc3)cc12,0.0 +O=Nc1c([O-])[nH]c2ccc(N[C@H](COc3cncc(-c4ccc5[nH]c([O-])c(N=O)c5c4)c3)Cc3c[nH]c4ccccc34)cc12,0.0 +NC(=O)Nc1ccc2c(c1)/C(=C/c1cc(-c3cccc(C(=O)NCC[NH+]4CCCCC4)c3)c[nH]1)C(=O)N2,0.0 +O=c1[nH]ccc2nc(-c3ccc(C[N@H+]4CC[C@H](c5n[nH]c(-c6cnccn6)n5)CC4)cc3)c(-c3ccccc3)cc12,0.0 +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 +O=c1[nH]nc2c3cc(-c4ccccc4)c(-c4ccc(C[N@H+]5CC[C@H](c6n[nH]c(-c7ccccn7)n6)CC5)cc4)nc3ccn12,0.0 +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 +Nc1ncnc2nc(-c3ccc(C[N@H+]4CC[C@H](c5nc6ccc(F)cc6[nH]5)CC4)cc3)c(-c3ccccc3)cc12,0.0 +O=C1NCCc2nc(-c3ccc(C[N@H+]4CC[C@H](c5n[nH]c(-c6ccccn6)n5)CC4)cc3)c(-c3ccccc3)cc21,0.0 +Cc1n[nH]c2ccc(-c3cc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)cc12,0.0 +c1ccc(-c2cc3ccncc3nc2-c2ccc(C[N@H+]3CC[C@H](c4n[nH]c(-c5ccccn5)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 +c1ccc(-c2cc3ncccc3nc2-c2ccc(C[N@H+]3CC[C@H](c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1,0.0 +O=c1[nH]ccc2nc(-c3ccc(C[N@H+]4CC[C@H](c5n[nH]c(-c6ncccn6)n5)CC4)cc3)c(-c3ccccc3)cc12,0.0 +c1ccc(-c2cc3cccnc3nc2-c2ccc(C[N@H+]3CC[C@H](c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1,0.0 +Nc1ncnc2nc(-c3ccc(C[N@H+]4CC[C@H](n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)cc12,0.0 +c1ccc(-c2cc3cccnc3nc2-c2ccc(C[N@H+]3CC[C@H](c4cc(-c5ccccn5)[nH]n4)CC3)cc2)cc1,0.0 +Nc1nnc2c3cc(-c4ccccc4)c(-c4ccc(C[N@H+]5CC[C@H](n6cnc(-c7ccccn7)c6)CC5)cc4)nc3ccn12,0.0 +Cc1n[nH]c2cnc(-c3cc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)cc12,0.0 +c1ccc(-c2cc3cccnc3nc2-c2ccc(C[N@H+]3CC[C@H](c4cc(-c5cccnc5)[nH]n4)CC3)cc2)cc1,0.0 +Cn1nc(N)c2cc(-c3ccccc3)c(-c3ccc(C[N@H+]4CC[C@H](n5c(=O)[nH]c6ccccc65)CC4)cc3)nc21,0.0 +c1ccc(-c2cc3cnc(-n4ccnc4)nc3nc2-c2ccc(C[N@H+]3CC[C@H](c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1,0.0 +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 +Cc1n[nH]c2cnc(-c3cc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)nc12,0.0 +CSc1ncc2cc(-c3ccccc3)c(-c3ccc(C[N@H+]4CC[C@H](c5n[nH]c(-c6ccccn6)n5)CC4)cc3)nc2n1,0.0 +NC(=O)Nc1ccc2c(c1)/C(=C/c1cc(-c3cccc(C[NH3+])c3)c[nH]1)C(=O)N2,0.0 +Cc1ccc2nc([C@H]3CC[N@H+](Cc4ccc(-c5ncc(-c6nnn[n-]6)cc5-c5ccccc5)cc4)CC3)[nH]c2c1,0.0 +Cn1nnc(-c2ccc3nc(-c4ccccc4)c(-c4ccc(C[N@H+]5CC[C@H](n6c(=O)[nH]c7ccccc76)CC5)cc4)nc3c2)n1,0.0 +c1ccc(-c2cc3cccnc3nc2-c2ccc(C[N@H+]3CC[C@H](c4cc(-c5ccncc5)[nH]n4)CC3)cc2)cc1,0.0 +C#Cc1ncc(OC[C@@H]([NH3+])Cc2c[nH]c3ccccc23)cc1-c1ccc2cnccc2c1,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4ccc(-c5nnn[n-]5)cc4nc3-c3ccccc3)cc2)CC1,0.0 +Cn1nnnc1-c1cnc(-c2ccc(C[N@H+]3CC[C@H](n4c(=O)[nH]c5ccccc54)CC3)cc2)c(-c2ccccc2)c1,0.0 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+c1ccc(-c2cc3cccnc3nc2-c2ccc(C[N@H+]3CC[C@H](c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1,0.0 +O=c1[nH]ccc2nc(-c3ccc(C[N@H+]4CC[C@H](c5n[nH]c(-c6cnccn6)n5)CC4)cc3)c(-c3ccccc3)cc12,0.0 +Nc1n[nH]c2nc(-c3ccc(C[N@H+]4CC[C@H](n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)cc12,0.0 +c1ccc(-c2cc3ccncc3nc2-c2ccc(C[N@H+]3CC[C@H](c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1,0.0 +Nc1ncnc2nc(-c3ccc(C[N@H+]4CC[C@H](n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)cc12,0.0 +c1ccc(-c2cc3cnccc3nc2-c2ccc(C[N@H+]3CC[C@H](c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1,0.0 +O=c1[nH]ccc2nc(-c3ccc(C[N@H+]4CC[C@H](c5n[nH]c(-c6ncccn6)n5)CC4)cc3)c(-c3ccccc3)cc12,0.0 +Nc1ncnc2nc(-c3ccc(C[N@H+]4CC[C@H](c5nc6ccc(F)cc6[nH]5)CC4)cc3)c(-c3ccccc3)cc12,0.0 +Cc1nc2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4ncnc(N)c4cc3-c3ccccc3)cc2)CC1,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4cc5cn[nH]c5cc4nc3-c3ccccc3)cc2)CC1,0.0 +c1ccc(-c2cc3ncccc3nc2-c2ccc(C[N@H+]3CC[C@H](c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1,0.0 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+[NH3+][C@H](COc1cncc(-c2ccc3cnc(-c4ccccc4)cc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +CC(C)=C1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +COc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H]([NH3+])Cc5c[nH]c6ccccc56)c4)cc3c2cc1OC,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3[nH]nc(-c4ccccc4)c3c2)c1)Cc1c[nH]c2ccccc12,0.0 +O=C1Cc2ccc(N[C@H](COc3cncc(-c4ccc5c(n4)NC(=O)C5)c3)Cc3c[nH]c4ccccc34)nc2N1,0.0 +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 +[NH3+][C@H](COc1cncc(-c2ccc3cnc(-c4ccncc4)cc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +N#Cc1cnc(-c2ccc(C[N@H+]3CC[C@H](c4nc5ccc(F)cc5[nH]4)CC3)cc2)c(-c2ccccc2)c1,0.0 +Cn1nnc(-c2ccc3nc(-c4ccccc4)c(-c4ccc(C[N@H+]5CC[C@H](n6c(=O)[nH]c7ccccc76)CC5)cc4)nc3c2)n1,0.0 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4cccc(-c5ccccc5)c4)c3)cc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnc(C#Cc4ccccc4)cc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4ccc5c(c4)OC(F)(F)C(F)(F)O5)c3)cc12,0.0 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+C[NH+]1CCN(CCOc2ccc(-c3cccc(N)[nH+]3)c3ccccc23)CC1,0.0 +[NH2+]=C(Nc1ccc(CCNCc2cccc(Cl)c2)cc1)c1cccs1,0.0 +Cc1cc(N)[nH+]c(C[C@H]2C[NH2+]C[C@H]2NCCOCCc2cccc(F)c2)c1,0.0 +Nc1cccc(-c2ccc(OCC[NH+]3CCCC3)c3c2CCCC3)[nH+]1,0.0 +Cn1cncc1C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c1cccc(Cl)c1,0.0 +C[N@@H+]1CC[C@@H](Oc2ccc(-c3cccc(N)[nH+]3)c3ccccc23)C1,0.0 +CC(C)C[NH+]1CCN(CCc2ccc(-c3cccc(N)[nH+]3)cc2)CC1,0.0 +CC1=C(C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c2cccc(Cl)c2)CNCC1,0.0 +N/C(=N\c1ccc2nc(NCCc3ccccn3)sc2c1)c1cccs1,0.0 +C[N@@H+]1CCC[C@@H]1COc1ccc(-c2cccc(N)[nH+]2)c2ccccc12,0.0 +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)c3c2CCC3)[nH+]1,0.0 +Nc1cccc(-c2ccc(OCC[NH+]3CCCC3)c3ccccc23)[nH+]1,0.0 +C[NH+]1CCN(CCOc2ccc(-c3cccc(N)[nH+]3)c3c2CCC3)CC1,0.0 +C[NH+](C)CCOc1ccc(-c2cccc(N)[nH+]2)c2c1CCCC2,0.0 +C[NH+](C)CCOc1ccc(-c2cccc(N)[nH+]2)c2ccccc12,0.0 +C[NH+](C)CCOc1ccc(-c2cccc(N)[nH+]2)c2c1[C@@H]1CC[C@H]2C1,0.0 +NC1=[NH+][C@H](c2ccccc2)Cc2sccc21,0.0 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+CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H](N)[C@H]1NC(=O)C(F)(F)F,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 +CC(=O)N[C@@H]1[C@@H]([NH3+])CC(C(=O)[O-])=C[C@H]1OCc1ccccc1,0.0 +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]1CC=CCO1,0.0 +CC(=O)N[C@H]1[C@H]([NH+]2CCCCCC2)C=C(C(=O)[O-])C[C@@H]1N,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 +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]([NH+]2CCCCC2)C=C(C(=O)[O-])C[C@@H]1N,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]([NH3+])CC(C(=O)[O-])=C[C@H]1OC1CCCCC1,0.0 +CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]1NC(=O)C1CC1,0.0 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+O=C1c2ccc(OCC[NH+]3CCCCC3)cc2C(=O)[C@]12C(c1ccc(O)cc1)=Cc1cc(O)ccc12,1.0 +O=C1c2ccc(O)cc2C(=O)c2ccc(O)cc21,1.0 +Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCC[N@@H+]3C[C@@H]4C[C@H]5C[C@@H](C4)C[C@@H]3C5)cc2)cc1,1.0 +CN(CCCc1ccc(Cl)cc1)c1nc(N2CCN(Cc3cccnc3)CC2)nc(NCCc2ccc(O)cc2)[nH+]1,1.0 +C[C@H]1CCCC(=O)CCC/C=C/c2cc(O)cc(O)c2C(=O)O1,1.0 +O=C1CC[C@]2(c3ccccc3)Cc3cc(O)ccc3C2=C1Br,1.0 +C[NH+]1CCN(c2nc(NCCCCc3ccccc3)[nH+]c(NCCc3ccc(O)cc3)n2)CC1,1.0 +Oc1ccc(C[C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCC[NH+]3CCCCC3)cc2)cc1,1.0 +Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCC[N@H+]3C[C@H]4CCC[C@H]4C3)cc2)cc1,1.0 +Oc1ccc2c(c1)CCN(c1ccccc1)[C@H]2c1ccc(OCC[NH+]2CCCC2)cc1,1.0 +CN(CCCc1ccc(Cl)cc1)c1nc(N2CC[NH+](C3CCCC3)CC2)nc(NCCc2ccc(O)cc2)[nH+]1,1.0 +Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCC[N@H+]3[C@H]4CCC[C@@H]3CCC4)cc2)cc1,1.0 +COc1cccc2oc3cc(O)ccc3c(=O)c12,1.0 +Oc1ccc(CCNc2nc(SCCCc3ccc(Cl)cc3)nc(N3CC[NH2+]CC3)n2)cc1,1.0 +CCCC/C(CC)=C(/c1ccc(O)cc1)c1ccc(OCC[NH+](CC)CC)cc1,1.0 +O=C(c1ccccc1)N1Cc2cc(O)ccc2[C@@H](c2ccc(O)cc2)C1,1.0 +CN(CCCc1ccc(Cl)cc1)c1nc(N2CCN(Cc3ccncc3)CC2)nc(NCCc2ccc(O)cc2)[nH+]1,1.0 +CN(C[C@@H]1C[C@@H]1c1ccccc1)c1nc(N2CC[NH2+]CC2)nc(NCCc2ccc(O)cc2)[nH+]1,1.0 +COc1ccc2c(C(=O)c3ccc(OCC[NH+]4CCCCC4)cc3)c(-c3ccc4c(c3)OCO4)sc2c1,1.0 +Oc1cccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCC[NH2+]C3CCCCCC3)cc2)c1,1.0 +Oc1ccc2c(c1)S[C@H](CC1CCCC1)[C@H](c1ccc(OCC[NH+]3CCCCC3)cc1)O2,1.0 +C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)c1ccc2c(c1)COC2,1.0 +CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2C[C@H]3C[C@@H]2C[NH2+]3)n1,1.0 +CCCC[C@]12CCC(=O)C(c3ccccc3)=C1c1ccc(O)cc1C2,1.0 +CN(CCCc1ccc2c(c1)OCO2)c1nc(N2CC[NH2+]CC2)nc(NCCc2ccc(O)cc2)[nH+]1,1.0 +Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCC[NH+]3CC4(CCC4)C3)cc2)cc1,1.0 +Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCC[NH+]3CCC4(CC3)OCCO4)cc2)cc1,1.0 +Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCC[N@H+]3C[C@H]4CCCC[C@H]4C3)cc2)cc1,1.0 +CN(CCCC1CCCCC1)c1nc(N2CC[NH2+]CC2)nc(NCCc2ccc(O)cc2)[nH+]1,1.0 +Oc1ccc2c(c1)S[C@@H](c1ccccc1O)[C@@H](c1ccc(OCC[NH+]3CCCCC3)cc1)O2,1.0 +Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCC[N@@H+]3[C@@H]4CCC[C@H]3CC4)cc2)cc1,1.0 +CN(CCCc1ccc(Cl)cc1)c1nc(N2CC[NH2+]CC2)nc(NCCc2ccc(O)cc2)[nH+]1,1.0 +CC(C)[C@H]1C(=O)c2ccc(O)cc2O[C@@H]1c1ccc(OCC[NH+]2CCCCC2)cc1,1.0 +Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCC[N@H+]3[C@H]4CC[C@@H]3CC4)cc2)cc1,1.0 +Oc1ccc2c(c1)CCN(c1ccccc1)[C@H]2c1cccs1,1.0 +O=C1CC[C@]2(Cc3ccccc3)Cc3cc(O)ccc3C2=C1c1ccc(OCC[NH+]2CCCCC2)cc1,1.0 +CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1C)Oc1ccccc1-3,1.0 +C[C@@H]1c2c(ccc(O)c2F)O[C@@H](c2ccc(OCC[NH+]3CCCCCC3)cc2)[C@H]1c1ccc(O)cc1,1.0 +Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(COCC[NH+]3CCCCC3)cc2)cc1,1.0 +CN(CCOc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CC[NH2+]CC2)n1,1.0 +CC(C)C[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCC[NH+]2CCCCC2)cc1,1.0 +Oc1ccc2cc(-c3nc4cc(O)ccc4o3)ccc2c1,1.0 +CCCC[C@]12CCC(=O)C(I)=C1c1ccc(O)cc1C2,1.0 +CCCC[C@]12CCC(=O)C(c3cccs3)=C1c1ccc(O)cc1C2,1.0 +Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(C3CC[NH2+]CC3)cc2)cc1,1.0 +O=C1CC[C@]2(Cc3ccccc3)Cc3c(ccc4[nH]ncc34)C2=C1c1ccc(OCC[NH+]2CCCCC2)cc1,1.0 +CC[C@]12CCC(=O)C(c3ccc(O)cc3)=C1c1ccc3n[nH]nc3c1C2,1.0 +Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCC[N@H+]3C[C@H]4CC[C@H]4C3)cc2)cc1,1.0 +Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(CCC[NH+]3CCCCC3)cc2)cc1,1.0 +Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3C[C@@H]4C[C@H]3CO4)cc2)cc1,1.0 +C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c(-c2ccccc2)[nH]c2cc(OCCCC[NH+]3CCCCC3)ccc12,1.0 +C[C@@H]1c2c(ccc(O)c2F)O[C@@H](c2ccc(OCC[NH+]3CCCCC3)cc2)[C@H]1c1ccc(O)cc1,1.0 +Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCC[N@@H+]3C[C@H]4CC[C@@H]3CC4)cc2)cc1,1.0 +Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCC[C@@H]3C[C@@H]4C[C@@H]4C3)cc2)cc1,1.0 +O=C1CC[C@]2(Cc3ccccc3)Cc3cc(O)ccc3C2=C1c1ccc(OCCN2CCOCC2)cc1,1.0 +CC[C@H](COc1ccc([C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)cc1)[NH+]1CCCC1,1.0 +Oc1ccc2c(c1)S[C@H](C1CCCCCC1)[C@H](c1ccc(OCC[NH+]3CCCCC3)cc1)O2,1.0 +O=C1CC[C@]2(c3ccccc3)Cc3cc(O)ccc3C2=C1c1ccco1,1.0 +Oc1cccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3CCOCC3)cc2)c1,1.0 +Oc1ccc2c(c1)S[C@H](C1CCCCC1)[C@H](c1ccc(OCC[NH+]3CCCCC3)cc1)O2,1.0 +Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCC[N@H+]3C[C@H]4C[C@H]4C3)cc2)cc1,1.0 +Oc1ccc2c(c1)S[C@H](c1ccco1)[C@H](c1ccc(OCC[NH+]3CCCCC3)cc1)O2,1.0 +O=C1CC[C@]2(Cc3ccccc3)Cc3cc(O)ccc3C2=C1c1ccc(O)cc1,1.0 +O=S1(=O)CCN(CCOc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3ccc(O)cc3)cc2)CC1,1.0 +Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCC[N@@H+]3CC[C@H]4C[C@H]43)cc2)cc1,1.0 +CCC1=[NH+][C@H](c2ccc(OCC[NH+]3CCCCC3)cc2)[C@H](c2ccc(O)cc2)N1,1.0 +Oc1ccc2c(c1)S[C@H](c1cccs1)[C@H](c1ccc(OCC[NH+]3CCCCC3)cc1)O2,1.0 +Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCC[NH+]3CCCC3)cc2)cc1,1.0 +Oc1ccc2c(c1)S[C@H](C1CCCC1)[C@H](c1ccc(OCC[NH+]3CCCCC3)cc1)O2,1.0 +Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(N3CCC[NH2+]CC3)cc2)cc1,1.0 +CCc1cc(O)cc2c1C(=O)[C@@H](c1ccc(O)cc1)[C@@H](c1ccc(OCC[NH+]3CCCCC3)cc1)O2,1.0 +Oc1ccc(-c2nn3c(C(F)(F)F)cc(C(F)(F)F)nc3c2-c2ccc(OCC[NH+]3CCCCC3)cc2)cc1,1.0 +Oc1ccc(-c2c(-c3ccc(OCC[NH+]4CCCCC4)cc3)nn3c(C(F)(F)F)cc(C(F)(F)F)nc23)cc1,1.0 +CC[NH+]1CCN(c2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3ccc(O)cc3)cc2)CC1,1.0 +C[NH+](C)CCOc1ccc([C@@H]2Oc3ccc(O)cc3S[C@@H]2c2cccc(O)c2)cc1,1.0 +Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3CCSCC3)cc2)cc1,1.0 +Oc1ccc([C@@H]2[NH+]=CN[C@@H]2c2ccc(OCC[NH+]3CCCC3)cc2Cl)c(Cl)c1,1.0 +CCc1c(-c2ccc(O)cc2)oc(-c2ccc(O)cc2)c1-c1ccc(OC)cc1,1.0 +O=S(=O)(c1cccc2ccccc12)N1CCc2cc(O)ccc2[C@@H]1c1ccc(OCC[NH+]2CCCC2)cc1,1.0 +Oc1ccc([C@H]2Sc3cc(O)ccc3S[C@H]2c2ccc(OCC[NH+]3CCCC3)c(Br)c2)cc1,1.0 +CCCC[C@]12CCC(=O)C(c3ccco3)=C1c1ccc3n[nH]nc3c1C2,1.0 +COc1ccc2c(c1)CCC(c1ccccc1)=C2c1ccc(OCC[NH+]2CCCC2)cc1,1.0 +CCc1c(-c2ccc(O)cc2)oc(-c2ccccc2)c1-c1ccc(OCC[NH+]2CCCCC2)cc1,1.0 +Nc1nc(-c2cccc(C[N@H+]3CC[C@H](c4ccccc4)CC3)c2)cc2nc(-c3ccco3)nn12,0.0 +Nc1nc(OCCc2cccc3ccccc23)nc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,0.0 +Nc1nc(OCCc2ccc3ccccc3c2)nc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,0.0 +O=C(COc1ccc(Cl)cc1)Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12,0.0 +Nc1nc(-c2ccccc2)c2c(n1)-c1ccccc1C2=O,0.0 +O=C(CCCCC(=O)OCc1ccccc1)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12,0.0 +Nc1ccc(CC(=O)Nc2nc3ccc(Cl)cc3c3nc(-c4ccco4)nn23)cc1,0.0 +Nc1nc(-c2cccc(N3CCC(N4CCOCC4)CC3)c2)cc2nc(-c3ccco3)nn12,0.0 +Cc1cc(C)n(-c2cc(NC(=O)Cc3ccc(S(C)(=O)=O)cc3)nc(-c3ccccn3)n2)n1,0.0 +CC(C)(C)C[NH2+]C1CCN(c2cccc(-c3cc4nc(-c5ccco5)nn4c(N)n3)c2)CC1,0.0 +O=C(Cc1cccc(Cl)c1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12,0.0 +COc1ccc(CC(=O)Nc2nc3nn(CCCc4ccccc4)cc3c3nc(-c4ccco4)nn23)cc1,0.0 +CC(C)CCn1cc2c(nc(NC(=O)Cc3ccc(-c4ccccc4)cc3)n3nc(-c4ccco4)nc23)n1,0.0 +O=C(CCc1ccccc1)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12,0.0 +Cc1cc(C)n(-c2cc(NC(=O)COc3cccc(CCN4CCOCC4)c3)nc(-c3ccc(C)o3)n2)n1,0.0 +CCCCn1cc2c(nc(NC(=O)Cc3ccc4ccccc4c3)n3nc(-c4ccco4)nc23)n1,0.0 +Cc1cc(C)n(-c2cc(NC(=O)COc3cccc(CN4CCOCC4)c3)nc(-c3ccc(C)o3)n2)n1,0.0 +Cc1ccc(CCOc2nc(N)c3ncn([C@H]4O[C@@H](CO)[C@H](O)[C@@H]4O)c3n2)cc1,0.0 +Nc1nc(-c2cccc(N3CCN(C(=O)CN4CCOCC4)CC3)c2)cc2nc(-c3ccco3)nn12,0.0 +Nc1nc2c(cnn2CC[N@@H+]2CCc3ncc(-c4ccccc4)cc3C2)c2nc(-c3ccco3)nn12,0.0 +Nc1nc(-c2cccc(-c3ccccc3)c2)cc2nc(-c3ccco3)nn12,0.0 +CC(=O)Nc1cc(N2CCc3ccccc3C2)nc(-n2nc(C)cc2C)n1,0.0 +Nc1[nH+]c(N2CCN3[C@@H](COc4ccccc4)CCC[C@H]3C2)nc2nc(-c3ccco3)nn12,0.0 +Cc1ccc(-c2nc(NC(=O)CCc3ccccc3F)cc(-c3nccs3)n2)o1,0.0 +Cc1cc(C)n(-c2cc(NC(=O)Cc3ccc(CN4CCOCC4)cc3)nc(-c3ccc(C)o3)n2)n1,0.0 +Nc1nc2c(cnn2CCc2cccc(-c3cccnc3)c2)c2nc(-c3ccco3)nn12,0.0 +Nc1nc(-c2cccc(N3CCC(=O)CC3)c2)cc2nc(-c3ccco3)nn12,0.0 +Cc1ccc(/C=N/Nc2nc(N)c3ncn([C@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1,0.0 +Nc1nc(N/N=C/[C@H]2CC=CCC2)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O,0.0 +Nc1[nH+]c(NC[C@H]2CCC[N@H+]2Cc2ccc3ccccc3n2)nc2nc(-c3ccco3)nn12,0.0 +CC(=O)Nc1cc(-c2cccc(O[C@H]3CC[N@H+](C)CC3)c2)nc(-n2nc(C)cc2C)n1,0.0 +Nc1nc(N/N=C/C2CCCCC2)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O,0.0 +c1ccc(Oc2ccc3n[nH]c(-c4nc5cc(N6CCC([NH+]7CCCCC7)CC6)ccc5[nH]4)c3c2)cc1,0.0 +COc1ccccc1Oc1ccc2n[nH]c(-c3nc4ccc(N5CCC([NH+]6CCCCC6)CC5)cc4[nH]3)c2c1,0.0 +c1ccc(COc2ccc3c(-c4nc5cc(N6CCC([NH+]7CCCCC7)CC6)ccc5[nH]4)n[nH]c3c2)cc1,0.0 +Cc1ccc(C(=O)Nc2ccc(CN3CC[C@@H]([NH+](C)C)C3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12,0.0 +Cc1ccc(C(=O)Nc2ccc(O[C@H]3CC[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)cc1C#Cc1cnc2ccccn12,0.0 +c1ccc(CNc2ccc3[nH]nc(-c4nc5cc(N6CCC([NH+]7CCCCC7)CC6)ccc5[nH]4)c3c2)cc1,0.0 +Cc1ccc(C(=O)Nc2cc(CN3CC[NH+](C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12,0.0 +Cc1ccc(C(=O)Nc2cc(-n3ccnc3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2c(N)cccn12,0.0 +Cc1ccc(NC(=O)Nc2ccccc2C[N@H+](C)C2CCCCC2)cc1Nc1nccc(-c2cccnc2)n1,0.0 +c1coc(CNc2ccc3n[nH]c(-c4nc5ccc(N6CCC([NH+]7CCCCC7)CC6)cc5[nH]4)c3c2)c1,0.0 +Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1,0.0 +Cc1ccc(C(=O)Nc2ccc(CN3CC[NH+](C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12,0.0 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+CC(C)(Cc1ccccc1)[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](c2cccs2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +Cn1nnc(-c2ccc3nc(-c4ccccc4)c(-c4ccc(C[N@H+]5CC[C@H](n6c(=O)[nH]c7ccccc76)CC5)cc4)nc3c2)n1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](C2CC2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4cc5nc[nH]c5cc4nc3-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(-c3nc4ccccc4cc3-c3ccccc3)cc2)CC1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3[nH]nc(N4CCOCC4)c3c2)c1)Cc1c[nH]c2ccccc12,0.0 +Cc1nc2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4ncnc(N)c4cc3-c3ccccc3)cc2)CC1,0.0 +Cc1nc(-c2ccc(C[N@H+]3CC[C@H](n4c(=O)[nH]c5ccccc54)CC3)cc2)c(-c2ccccc2)[nH]c1=O,0.0 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4ccc5ccccc5c4)c3)cc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3[nH]nc(-c4cccs4)c3c2)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3[nH]nc(-c4nccs4)c3c2)c1)Cc1c[nH]c2ccccc12,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4cc(-n5cnnn5)ccc4nc3-c3ccccc3)cc2)CC1,0.0 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4cnc5ccccc5c4)c3)cc12,0.0 +COc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H]([NH3+])Cc5c[nH]c6ccccc56)c4)cc3c2cc1OC,0.0 +Nc1ncnc2nc(-c3ccc(C[N@H+]4CC[C@H](n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)cc12,0.0 +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 +Cn1nnc(-c2ccc3nc(-c4ccccc4)c(-c4ccc(C[N@H+]5CC[C@H](n6c(=O)[nH]c7ccccc76)CC5)cc4)nc3c2)n1,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4cc5nc[nH]c5cc4nc3-c3ccccc3)cc2)CC1,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4cc5cn[nH]c5cc4nc3-c3ccccc3)cc2)CC1,0.0 +Cn1nc(N)c2cc(-c3ccccc3)c(-c3ccc(C[N@H+]4CC[C@H](n5c(=O)[nH]c6ccccc65)CC4)cc3)nc21,0.0 +Cc1nc2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4ncnc(N)c4cc3-c3ccccc3)cc2)CC1,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4cc(-c5nnn[n-]5)ccc4nc3-c3ccccc3)cc2)CC1,0.0 +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 +Nc1ncnc2nc(-c3ccc(C[N@H+]4CC[C@H](n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)cc12,0.0 +O=c1ccc(-c2cc([C@H]3CC[N@H+](Cc4ccc(-c5nc6ncccc6cc5-c5ccccc5)cc4)CC3)n[nH]2)c[nH]1,0.0 +O=C([O-])c1ccc2nc(-c3ccc(C[N@H+]4CC[C@H](n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)nc2c1,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4ccc(-c5nnn[n-]5)cc4nc3-c3ccccc3)cc2)CC1,0.0 +c1ccc(-c2cc3cccnc3nc2-c2ccc(C[N@H+]3CC[C@H](c4cc(-c5ccccn5)[nH]n4)CC3)cc2)cc1,0.0 +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 +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](c4cc(-c5ccncc5)[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 +Cn1nnnc1-c1cnc(-c2ccc(C[N@H+]3CC[C@H](n4c(=O)[nH]c5ccccc54)CC3)cc2)c(-c2ccccc2)c1,0.0 +c1ccc(-c2cc3ccncc3nc2-c2ccc(C[N@H+]3CC[C@H](c4n[nH]c(-c5ccccn5)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 +O=C1NCCc2nc(-c3ccc(C[N@H+]4CC[C@H](c5n[nH]c(-c6ccccn6)n5)CC4)cc3)c(-c3ccccc3)cc21,0.0 +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 +Clc1ccc(C2(c3ccc(-c4ncnc5nc[nH]c45)cc3)CC[NH2+]CC2)cc1,0.0 +O=c1[nH]nc2c3cc(-c4ccccc4)c(-c4ccc(C[N@H+]5CC[C@H](c6n[nH]c(-c7ccccn7)n6)CC5)cc4)nc3ccn12,0.0 +c1ccc(-c2cc3cnccc3nc2-c2ccc(C[N@H+]3CC[C@H](c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1,0.0 +NC(=O)Nc1ccc2c(c1)/C(=C/c1cc(-c3cccc(C(=O)NCC[NH+]4CCCCC4)c3)c[nH]1)C(=O)N2,0.0 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+NC(=[NH2+])c1ccc(C(=O)NCC2CCN(C(=O)NCCC(c3ccccc3)c3ccccc3)CC2)cc1,0.0 +NC(=[NH2+])c1ccc2oc(C(=O)N3CCN(C(=O)COc4ccc(OCC(=O)N5CCCCC5)cc4)CC3)cc2c1,0.0 +[NH3+]CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2ccc(C(=O)NC/C=C/c3ccccc3)cc2)n1,0.0 +NC(=[NH2+])c1ccc(NC(=O)CC2CCN(C(=O)NCCC(c3ccccc3)c3ccccc3)CC2)cc1,0.0 +[NH3+]Cc1cccc(C2CCN(C(=O)c3cn(C(=O)c4cccs4)c4ccccc34)CC2)c1,0.0 +O=C(CCc1ccccc1)Nc1ccc(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)cc1,0.0 +[NH3+]Cc1cccc(C2CCN(C(=O)c3cn(CC4CCCCC4)c4ccccc34)CC2)c1,0.0 +O=C(NCCc1ccccc1)c1ccc(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)cc1,0.0 +[NH3+]Cc1ccc(CNC(=O)CCC(=O)NCc2ccc(CNC(=O)CCC(=O)NCc3ccc(C[NH3+])cc3)cc2)cc1,0.0 +O=C(NCc1ccc(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)cc1)OCc1ccccc1,0.0 +[NH3+]CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2ccc(C(=O)NCCCc3ccccc3)cc2)n1,0.0 +O=C(Nc1ccc(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)cc1)OCc1ccccc1,0.0 +[NH3+]CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2ccc(C(=O)NCCc3ccccc3)cc2)n1,0.0 +[NH3+]CCCC[C@H](NC(=O)c1cccc(F)c1)C(=O)c1noc(Cc2ccc(C(=O)NCCc3cccc(Cl)c3)cc2)n1,0.0 +O=C(NCc1ccccc1)Nc1ccc(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)cc1,0.0 +O=C(Cc1ccccc1)NCc1ccc(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)cc1,0.0 +[NH3+]CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2ccc(C(=O)NC3Cc4ccccc4C3)cc2)n1,0.0 +O=C(NCc1ccc(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)cc1)Oc1ccccc1,0.0 +[NH3+]Cc1ccc(CNC(=O)CC(=O)NCc2ccc(CNC(=O)CC(=O)NCc3ccc(C[NH3+])cc3)cc2)cc1,0.0 +O=C(NCc1ccc(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)cc1)Nc1ccccc1,0.0 +[NH3+]Cc1cccc(C2CCN(C(=O)c3cn(-c4cccnc4)c4ccccc34)CC2)c1,0.0 +[NH3+]Cc1cccc(NC(=O)CN2CCCC[C@@H](NC(=O)c3ccc(Cc4ccccc4)cc3)C2=O)c1,0.0 +NC(=[NH2+])c1ccc(CNC(=O)N2CCN(C(=O)NCCC(c3ccccc3)c3ccccc3)CC2)cc1,0.0 +[NH3+]CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2ccc(C(=O)NCc3ccccc3)cc2)n1,0.0 +[NH3+]CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(CN2CCN(C(=O)CCc3ccccc3)CC2)n1,0.0 +[NH3+]CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(CN2CCN(C(=O)OCc3ccccc3)CC2)n1,0.0 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+NC(=[NH2+])c1ccc2cc(C(=O)Nc3cccc(Oc4ccccc4)c3)ccc2c1,0.0 +NC(=[NH2+])c1ccc2[nH]c(-c3cccc(OC4CCCC4)c3O)cc2c1,0.0 +Cc1ccc(C[N@@H+]2CCc3cc(NC(=O)c4ccc5cc(C(N)=[NH2+])ccc5c4)ccc3C2)cc1,0.0 +CC(C)[C@H]1[NH2+]CCc2ccc(NC(=O)c3ccc4cc(C(N)=[NH2+])ccc4c3)cc21,0.0 +NC(=[NH2+])c1cc2c(O[C@H](C(=O)NCc3ccccc3)c3ccccc3)cccc2s1,0.0 +Cc1n[nH]c(C)c1NC(=O)OC[C@@H](Oc1cccc2sc(C(N)=[NH2+])cc12)c1ccccc1,0.0 +NC(=[NH2+])c1ccc2cc(CCc3ccccc3)cc(-c3ccoc3)c2c1,0.0 +NC(=[NH2+])c1ccc2cc(/C=C/c3cccc(CCO)c3)ccc2c1,0.0 +NC(=[NH2+])c1cc2[nH]c(-c3cccc(OC[C@@H]4CCC[NH2+]C4)c3O)nc2cc1F,0.0 +CN1CCN(C(=O)C2(NS(=O)(=O)c3ccc4c(Cl)cnc(N=C(N)N)c4c3)CCCC2)CC1,0.0 +NC(=[NH2+])c1cc2c(O[C@H](COC(=O)NCc3ccccc3)c3ccccc3)cccc2s1,0.0 +Cc1noc(C)c1NC(=O)OC[C@@H](Oc1cccc2sc(C(N)=[NH2+])cc12)c1ccccc1,0.0 +NC(=[NH2+])c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3O)cc2c1,0.0 +NC(=[NH2+])c1cc2c(O[C@@H](COC(=O)Nc3ccccc3CN3CC[NH2+]CC3)c3ccccc3)cccc2s1,0.0 +Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nc5ccccc5n4-c4cc(N)ncn4)c3)cc(C(F)(F)F)c2)cn1,0.0 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+Cc1nc2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4ncnc(N)c4cc3-c3ccccc3)cc2)CC1,0.0 +O=C1NCCc2nc(-c3ccc(C[N@H+]4CC[C@H](c5n[nH]c(-c6ccccn6)n5)CC4)cc3)c(-c3ccccc3)cc21,0.0 +Nc1ncnc2nc(-c3ccc(C[N@H+]4CC[C@H](n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)cc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3[nH]nc(-c4ccc[nH]4)c3c2)c1)Cc1c[nH]c2ccccc12,0.0 +O=c1[nH]ccc2nc(-c3ccc(C[N@H+]4CC[C@H](c5n[nH]c(-c6cnccn6)n5)CC4)cc3)c(-c3ccccc3)cc12,0.0 +O=c1[nH]ccc2nc(-c3ccc(C[N@H+]4CC[C@H](c5n[nH]c(-c6ncccn6)n5)CC4)cc3)c(-c3ccccc3)cc12,0.0 +Nc1ncnc2nc(-c3ccc(C[N@H+]4CC[C@H](c5nc6ccc(F)cc6[nH]5)CC4)cc3)c(-c3ccccc3)cc12,0.0 +CC(C)(Cc1cc[nH]c1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4ccc5c(c4)OC(F)(F)C(F)(F)O5)c3)cc12,0.0 +c1ccc(-c2nc3ccccc3nc2-c2ccc(C[N@H+]3CC[C@H](c4cc(-c5ccncc5)[nH]n4)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(-c2cc3cccnc3nc2-c2ccc(C[N@H+]3CC[C@H](c4cc(-c5ccncc5)[nH]n4)CC3)cc2)cc1,0.0 +O=c1[nH]c2ccc(N[C@H](COc3cncc(-c4ccc5[nH]c(=O)[nH]c5c4)c3)Cc3c[nH]c4ccccc34)cc2[nH]1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3[nH]c(=O)oc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +O=c1ccc(-c2cc([C@H]3CC[N@H+](Cc4ccc(-c5nc6ncccc6cc5-c5ccccc5)cc4)CC3)n[nH]2)c[nH]1,0.0 +[NH3+][C@H](COc1cnc(-c2ccco2)c(-c2ccc3cnccc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4ccccc4cc3-c3ccccc3)cc2)CC1,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4ccc(-n5cnnn5)cc4nc3-c3ccccc3)cc2)CC1,0.0 +O=c1[nH]c2ccc(N[C@H](COc3cncc(-c4ccc5[nH]c(=O)oc5c4)c3)Cc3c[nH]c4ccccc34)cc2o1,0.0 +Nc1ncnc2nc(-c3ccc(C[N@H+]4CC[C@H](n5cnc6c(N)ncnc65)CC4)cc3)c(-c3ccccc3)cc12,0.0 +c1ccc(-c2cc3cccnc3nc2-c2ccc(C[N@H+]3CC[C@H](c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnc(-c4ccccc4)cc3c2)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 +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 +Cn1nnc(-c2ccc3nc(-c4ccccc4)c(-c4ccc(C[N@H+]5CC[C@H](n6c(=O)[nH]c7ccccc76)CC5)cc4)nc3c2)n1,0.0 +c1ccc(-c2cc3ncccc3nc2-c2ccc(C[N@H+]3CC[C@H](c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnccc3c2)c1)Cc1ccc2ccccc2c1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3[nH]nc(-c4ccccc4)c3c2)c1)Cc1c[nH]c2ccccc12,0.0 +Cc1nc(-c2ccc(C[N@H+]3CC[C@H](n4c(=O)[nH]c5ccccc54)CC3)cc2)c(-c2ccccc2)[nH]c1=O,0.0 +c1ccc(-c2cc3cnc(-n4ccnc4)nc3nc2-c2ccc(C[N@H+]3CC[C@H](c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1,0.0 +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 +O=c1[nH]nc2c3cc(-c4ccccc4)c(-c4ccc(C[N@H+]5CC[C@H](c6n[nH]c(-c7ccccn7)n6)CC5)cc4)nc3ccn12,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4cc5nc[nH]c5cc4nc3-c3ccccc3)cc2)CC1,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4cc5cn[nH]c5cc4nc3-c3ccccc3)cc2)CC1,0.0 +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 +Cc1nc2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4ncnc(N)c4cc3-c3ccccc3)cc2)CC1,0.0 +O=C1NCCc2nc(-c3ccc(C[N@H+]4CC[C@H](c5n[nH]c(-c6ccccn6)n5)CC4)cc3)c(-c3ccccc3)cc21,0.0 +Nc1ncnc2nc(-c3ccc(C[N@H+]4CC[C@H](n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)cc12,0.0 +Cc1occc1-c1nc(N)c(OC[C@@H]([NH3+])Cc2c[nH]c3ccccc23)cc1-c1cnc2[nH]nc(C)c2c1,0.0 +O=c1[nH]ccc2nc(-c3ccc(C[N@H+]4CC[C@H](c5n[nH]c(-c6cnccn6)n5)CC4)cc3)c(-c3ccccc3)cc12,0.0 +O=c1[nH]ccc2nc(-c3ccc(C[N@H+]4CC[C@H](c5n[nH]c(-c6ncccn6)n5)CC4)cc3)c(-c3ccccc3)cc12,0.0 +Nc1ncnc2nc(-c3ccc(C[N@H+]4CC[C@H](c5nc6ccc(F)cc6[nH]5)CC4)cc3)c(-c3ccccc3)cc12,0.0 +O=C([O-])c1ccc2nc(-c3ccc(C[N@H+]4CC[C@H](n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)nc2c1,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4ccc(-c5nnn[n-]5)cc4nc3-c3ccccc3)cc2)CC1,0.0 +c1ccc(-c2cc3cccnc3nc2-c2ccc(C[N@H+]3CC[C@H](c4cc(-c5ccncc5)[nH]n4)CC3)cc2)cc1,0.0 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+CC(=O)N[C@H]1[C@@H](C(=O)N2[C@H](C)CC[C@H]2C)OC(C(=O)[O-])=C[C@@H]1[NH3+],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](CC(C)C)[C@@H]1[NH2+][C@@H](C(=O)[O-])C[C@H]1c1ncc[nH]1,0.0 +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 +CC[C@@H](CCC1CCCCC1)O[C@@H]1C=C(C(=O)[O-])C[C@H]([NH3+])[C@H]1NC(C)=O,0.0 +CCC1(CC)C[NH+]([C@@H]2C=C(C(=O)[O-])C[C@H](N)[C@H]2NC(C)=O)C1,0.0 +CC(=O)N[C@H]1[C@H]([NH+]2CCCCC2)C=C(C(=O)[O-])C[C@@H]1N,0.0 +CC(=O)N[C@@H]1[C@@H]([NH3+])CC(C(=O)[O-])=C[C@H]1OC1CCCC1,0.0 +CC(=O)N[C@@H](CC(C)C)[C@@H]1[NH2+][C@@H](C(=O)[O-])C[C@H]1c1cc[nH]n1,0.0 +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(=O)N[C@H]1[C@H]([NH+]2CCCCCCC2)C=C(C(=O)[O-])C[C@@H]1N,0.0 +CC(=O)N[C@@H]1[C@@H]([NH3+])CC(C(=O)[O-])=C[C@H]1Oc1ccccc1,0.0 +CC(=O)N[C@@H](CC(C)C)[C@@H]1[NH2+][C@@H](C(=O)[O-])C[C@H]1c1ccon1,0.0 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+CCCCCCCCc1cccc(N2CCc3cc(S(=O)(=O)Nc4ccccc4)ccc32)[nH+]1,0.0 +O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(COc3ccc(F)cc3)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 +CC(C)(Cc1ccc(Oc2ccc(C(N)=O)cn2)cc1)[NH2+]C[C@H](O)COc1cccc2[nH]c(=O)n(CCC3CCCC3)c12,0.0 +CCCCCCCCc1ccnc(N2CCc3cc(S(=O)(=O)Nc4ccccc4)ccc32)n1,0.0 +COc1ccc(C[C@H]2CC[N@H+](C[C@@H](O)COc3cccc4[nH]c5ccccc5c34)CC2)cc1,0.0 +O=C1N(CCCC2CCCC2)CCN1c1ccc(S(=O)(=O)Nc2ccc(CC[NH2+]C[C@H](O)c3cccnc3)cc2)cc1,0.0 +O=C(NCCc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(CC[NH2+]C[C@H](O)c3cccnc3)cc2)cc1,0.0 +CC(C)(Cc1ccc2ccccc2c1)[NH2+]C[C@@H](O)COc1cccc(Cl)c1C#N,0.0 +C=C(C)CNc1cccc([C@@H](O)C[NH2+][C@H](C)Cc2c[nH]c3c(OS(C)(=O)=O)cccc23)c1,0.0 +C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)[NH2+]C[C@H](O)c1cccc(NC/C=C/c2ccccc2)c1,0.0 +OCCCC[NH+]1CCN([C@@H]2C[C@@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1,0.0 +COc1ccc2cccc(N3CC[NH+](CCCCn4ncc(=O)n(C)c4=O)CC3)c2c1,0.0 +C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)[NH2+]C[C@H](O)c1cccc(NCc2ccc3ccccc3c2)c1,0.0 +O=S(=O)(Nc1ccccc1)c1ccc(CC[NH2+]C[C@@H](O)COc2ccccc2)cc1,0.0 +O=C1Nc2ccc(N[C@H](COc3cncc(-c4ccc5c(c4)C(=O)C(=O)N5)c3)Cc3c[nH]c4ccccc34)cc2C1=O,0.0 +CC(C)(Cc1c[nH]c2ccccc12)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +CC(C)(Cc1ccccn1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +CC(C)(Cc1ccccc1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +c1ccc2c(C[C@@H](COc3cncc(-c4ccc5nonc5c4)c3)Nc3ccc4nonc4c3)c[nH]c2c1,0.0 +Cc1occc1-c1ncc(OC[C@@H]([NH3+])Cc2c[nH]c3ccccc23)cc1-c1cnc2[nH]nc(C)c2n1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2ccccn2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +CC(C)=C1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +O=C1Cc2cc(N[C@H](COc3cncc(-c4ccc5c(c4)CC(=O)N5)c3)Cc3c[nH]c4ccccc34)ccc2N1,0.0 +O=Nc1c([O-])[nH]c2ccc(N[C@H](COc3cncc(-c4ccc5[nH]c([O-])c(N=O)c5c4)c3)Cc3c[nH]c4ccccc34)cc12,0.0 +Cc1n[nH]c2ncc(-c3cc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)cc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2ccc[nH]2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +O=c1[nH]c2ccc(N[C@H](COc3cncc(-c4ccc5[nH]c(=O)oc5c4)c3)Cc3c[nH]c4ccccc34)cc2o1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2[nH]cc[nH+]2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +CC(C)(Cc1ccc[nH]1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +CC(C)(Cc1ccco1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +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 +O=c1[nH]c2ccc(N[C@H](COc3cncc(-c4ccc5[nH]c(=O)[nH]c5c4)c3)Cc3c[nH]c4ccccc34)cc2[nH]1,0.0 +c1ccc2c(C[C@@H](COc3cncc(-c4cc5ccncc5s4)c3)Nc3cc4ccncc4s3)c[nH]c2c1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3[nH]nc(N4CCOCC4)c3c2)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2cccs2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +Cc1n[nH]c2ccc(-c3cc(OC[C@@H]([NH3+])Cc4c[nH]c5cc(F)ccc45)cnc3-c3ccoc3)cc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2ccco2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +Cc1n[nH]c2cnc(-c3cc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)cc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3[nH]nc(-c4ccccc4)c3c2)c1)Cc1c[nH]c2ccccc12,0.0 +Cn1cccc1-c1n[nH]c2cnc(-c3cncc(OC[C@@H]([NH3+])Cc4ccccc4)c3)cc12,0.0 +CC(C)(Cc1cccs1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +O=c1[nH]c2ccc(N[C@H](COc3cncc(-c4ccc5[nH]c(=O)sc5c4)c3)Cc3c[nH]c4ccccc34)cc2s1,0.0 +Cc1n[nH]c2ccc(-c3cc(OC[C@@H]([NH3+])Cc4c[nH]c5ncccc45)cnc3-c3ccoc3)cc12,0.0 +Cc1n[nH]c2ccc(-c3cc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)nc12,0.0 +Cc1n[nH]c2cnc(-c3cc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)nc12,0.0 +C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2[nH+]1,0.0 +CC(C)(CC1CC1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2cccnc2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +Cc1n[nH]c2cnc(-c3cncc(OC[C@@H]([NH3+])Cc4cccc(C(F)(F)F)c4)c3)cc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3[nH]nc(-c4cccs4)c3c2)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2c[nH]c4ccccc24)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2cc3c(-c4ccco4)n[nH]c3cn2)c1)Cc1ccccc1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3nnccc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2ccccc2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3[nH]nc(-c4ccc[nH]4)c3c2)c1)Cc1c[nH]c2ccccc12,0.0 +CC(C)(Cc1cc[nH]c1)[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](C2CC2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +CC(C)(Cc1cccnc1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnccc3c2)c1)Cc1n[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3[nH]nc(C4CC4)c3c2)c1)Cc1c[nH]c2ccccc12,0.0 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4ccc5ccccc5c4)c3)cc12,0.0 +Cc1n[nH]c2ccc(-c3cc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)cc12,0.0 +Cc1n[nH]c2cnc(-c3cc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)cc12,0.0 +Cc1n[nH]c2cnc(-c3cc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)nc12,0.0 +Cc1occc1-c1nc(N)c(OC[C@@H]([NH3+])Cc2c[nH]c3ccccc23)cc1-c1cnc2[nH]nc(C)c2c1,0.0 +C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4,0.0 +NC1(C(=O)N2CCC[C@H]2c2ccccc2)CCN(c2ncnc3[nH]ccc23)CC1,0.0 +[NH3+]C1(Cc2cccc3ccccc23)CCN(c2ncnc3[nH]ccc23)CC1,0.0 +Cc1occc1-c1nc(N)c(OC[C@@H]([NH3+])Cc2ccccc2)cc1-c1cnc2[nH]nc(C)c2n1,0.0 +NC1(C(=O)NCc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1,0.0 +NC1(C(=O)NCc2ccc(Cl)cc2)CCN(c2ccnc3[nH]ccc23)CC1,0.0 +CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OC[C@H]([NH3+])c3ccccc3)cc21,0.0 +[NH3+]C1(CNC(=O)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1,0.0 +NC1(C(=O)N2CCc3ccccc3C2)CCN(c2ncnc3[nH]ccc23)CC1,0.0 +[NH3+][C@H](Cc1ccccc1)c1ccc(-c2ncnc3nc[nH]c23)cc1,0.0 +c1ccc(C2(c3ccc(-c4cn[nH]c4)cc3)CC[NH2+]CC2)cc1,0.0 +[NH3+]C1(Cc2ccc(Cl)cc2Cl)CCN(c2ncnc3nc([O-])[nH]c23)CC1,0.0 +CSc1ncc2cc(-c3ccccc3)c(-c3ccc(C[NH2+]CCC(=O)c4ccccc4N)cc3)nc2n1,0.0 +CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OC[C@H]([NH3+])Cc3ccccc3)cc21,0.0 +NC(=O)Nc1ccc2c(c1)/C(=C/c1cc(C(=O)NCCc3ccncc3)c[nH]1)C(=O)N2,0.0 +CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC[C@H]3CCC[NH2+]C3)c21,0.0 +[NH3+]CC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]cnc23)CC1,0.0 +CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCC3CC[NH2+]CC3)c21,0.0 +[NH3+]C[C@H](Cc1cccc(F)c1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1,0.0 +[NH3+]C1(COCc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1,0.0 +[NH3+][C@H](COc1cncc(/C=C/c2ccncc2)c1)Cc1c[nH]c2ccccc12,0.0 +CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC[C@@H]3CC[NH2+]C3)c21,0.0 +[NH3+]CC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1,0.0 +[NH3+]C1(Cc2ccc(Cl)cc2)CCN(c2ccnc3[nH]ccc23)CC1,0.0 +CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCC[C@@H]([NH3+])Cc3ccccc3)c21,0.0 +[NH3+][C@@H](c1ccc(Cl)cc1)c1ccc(-c2ncnc3nc[nH]c23)cc1,0.0 +[NH3+]C1(c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1,0.0 +[NH3+]C[C@H](CC1CCCCC1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1,0.0 +CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC3CC[NH2+]CC3)c21,0.0 +C/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1cc(CNC(=O)C[NH3+])c[nH]1,0.0 +NC(=O)Nc1ccc2c(c1)/C(=C/c1cc(-c3cccc(C[NH3+])c3)c[nH]1)C(=O)N2,0.0 +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-])Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2cc(Oc3ccccc3)ccc21,0.0 +O=C([O-])Cn1c(-c2ccccc2)c(Cc2nc3c(F)c(F)cc(F)c3s2)c2ccccc21,0.0 +O=C([O-])Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2cc(-c3ccccc3)ccc21,0.0 +O=C([O-])Cc1nn(Cc2nc3ccccc3s2)c(=O)c2cc3ccccc3cc12,0.0 +O=C1c2ccccc2[C@@]2(CC([O-])=NC2=O)C(=O)N1Cc1ccc(Br)cc1F,0.0 +Cc1cccc2c(CC(=O)[O-])nn(Cc3nc4c(ccc5ccccc54)s3)c(=O)c12,0.0 +Cc1ccccc1-c1noc(Cn2nc(CC(=O)[O-])c3ccccc3c2=O)n1,0.0 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+Nc1nc(N)c2c(CSc3cccc4ccccc34)coc2[nH+]1,0.0 +Nc1nc(N)c2cc(CNc3ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])c4ccccc34)cnc2n1,0.0 +COc1cc(-c2ccccc2)ccc1NCc1cnc2[nH+]c(N)nc(N)c2c1C,0.0 +CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)N2CCC[C@H]2C(=O)NO)C(=O)[O-])cc1,0.0 +CCN(Cc1ccc2ccccc2c1)c1ccc2[nH+]c(N)nc(N)c2c1,0.0 +CCc1[nH+]c(N)nc(N)c1-c1ccc(NCc2ccc(C3OCCO3)cc2)c([N+](=O)[O-])c1,0.0 +Nc1nc(N)c2nc(CSc3cccc4ccccc34)ccc2[nH+]1,0.0 +CC1(C)[NH+]=C(N)N=C(N)N1c1cccc(OCCOc2cccc(C(F)(F)F)c2)c1,0.0 +CC(=O)Nc1cccc(OCc2cccc(N3C(N)=NC(N)=[NH+]C3(C)C)c2)c1,0.0 +O=C(Oc1cccc2ccccc12)c1cc(NCc2cc(O)ccc2O)ccc1O,0.0 +Oc1cccc(Nc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)c1,0.0 +O=C1CNCC[N@@H+](Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)C1,0.0 +Nc1ncc2c(n1)c(-c1cc(-c3cc4ccccc4s3)c3[nH]ncc3c1)cn2CC[NH3+],0.0 +Cc1cncc(Cn2ncc3cc(Nc4ncnn5ccc(CN6CCC([NH3+])CC6)c45)ccc32)c1,0.0 +Cc1c(C(=O)N2CCN(C)CC2)c[nH]c1/C=C1\C(=O)Nc2ncnc(Nc3ccc(F)c(Cl)c3)c21,0.0 +O=C(/C=C/CN1CCC([NH+]2CCCCC2)CC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1,0.0 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+CS(=O)(=O)[C@H]1CC=C(c2ccc3cc(O)ccc3c2Oc2ccc(OCC[NH+]3CCCCC3)cc2)CC1,0.0 +Oc1ccc2c(-c3cccc4c(O)cccc34)noc2c1,0.0 +Oc1ccc2c(c1)Cc1ccc3cc(O)ccc3c1[C@@H]2c1ccc(OCC[NH+]2CCCCC2)cc1,0.0 +CN(C)C(=O)/C=C/c1ccc(N2CCc3cc(O)ccc3[C@@H]2c2ccccc2)cc1,0.0 +Oc1ccc(C2=c3ccc4n3[C@@H]3C(=CC=4)CCCC[C@@H]23)cc1,0.0 +O=C(c1ccc(N2CCN(c3ccccc3)CC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12,0.0 +O=C(C1=C(c2ccc(O)cc2)CCc2cc(O)ccc21)c1ccc(OCC[NH+]2CCCCC2)cc1,0.0 +O=C1CC[C@]2(c3ccccc3)Cc3cc(O)ccc3C2=C1c1ccco1,0.0 +Oc1ccc2cc(-c3noc4cc(O)ccc34)ccc2c1,0.0 +C[N@H+]1CC[C@H](c2ccc([C@@H]3c4ccc(O)cc4CCN3c3ccccc3)cc2)CC1,0.0 +Oc1ccc(C2=c3ccc4n3[C@@H]3C(=CC=4)CCC[C@@H]23)cc1,0.0 +Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCC[NH+]3CCCCCC3)cc2)c2ccc(O)cc12,0.0 +O=C(c1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12,0.0 +O=c1oc2cc(O)ccc2c(Cc2ccccc2)c1-c1ccc(Cl)cc1,0.0 +CCCN(Cc1ccccn1)c1cc(-c2ccccc2)cc(-c2ccc(O)c(C)c2)[nH+]1,0.0 +CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1C)Oc1ccccc1-3,0.0 +Oc1ccc2c(c1)CCN(c1ccccc1)[C@H]2C1CCCCC1,0.0 +C=C(C)c1ccc2c(c1)c(-c1ccc(OCC[NH+]3CCCCC3)cc1)cc1cc(O)cc(C)c12,0.0 +O=C(c1ccc(N2CCN(C(=O)c3ccncc3)CC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12,0.0 +Oc1ccc(C2=C(c3ccc(OCC[NH+]4CCCCC4)cc3)c3ccc(O)cc3C2)cc1,0.0 +O=C(c1ccc(NCC[NH+]2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12,0.0 +Oc1ccc(C2=C(Cc3ccccc3)c3ccc(O)cc3C2)cc1,0.0 +C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)c1ccc2c(c1)COC2,0.0 +Oc1ccc(-c2ccc3c(-c4ccccc4)c(O)ccc3c2)cc1,0.0 +Oc1ccc(-c2sc3cc(O)ccc3c2Oc2ccc(OCC[NH+]3CCCCC3)cc2)cc1,0.0 +Oc1ccc(-c2nn3c(C(F)(F)F)cc(C(F)(F)F)nc3c2-c2ccc(OCC[NH+]3CCCCC3)cc2)cc1,0.0 +Oc1ccc(C2=c3ccc4n3[C@@H](C=CC=4)[C@H]2CCc2ccccc2)cc1,0.0 +O=C1CC[C@]2(c3ccccc3)Cc3cc(O)ccc3C2=C1Br,0.0 +Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCC[NH+]3CCCCC3)cc2)c2ccc(O)cc12,0.0 +NC(=O)c1nn(-c2ccc3onc(N)c3c2)c2c(F)c(-c3ccc(N4CCCCC4=O)cc3F)ccc12,0.0 +Nc1noc2ccc(-n3nc(C(F)(F)F)c4c3C(=O)N(c3ccc(-c5ccccc5C[N@@H+]5CC[C@@H](O)C5)cc3)CC4)cc12,0.0 +NC(=[NH2+])c1cccc(Oc2ccc3c4ccccc4n(Cc4ccc5ccc(C(N)=[NH2+])cc5c4)c3c2)c1,0.0 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+NC(=O)c1nn(-c2cccc(-c3n[nH]c(=O)[nH]3)c2)c2c1CCN(c1ccc(-c3ccccc3C[NH+]3CCCC3)cc1)C2=O,0.0 +C[NH+](C)Cc1ccccc1-c1ccc(-c2cnc3c(C(F)(F)F)nn(-c4ccc5onc(N)c5c4)c3c2[O-])cc1,0.0 +NC(=O)c1cc(C(=O)N2CCc3cc(-c4ccccc4C[NH+]4CCCC4)ccc32)n(-c2ccc3onc(N)c3c2)n1,0.0 +COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(N5CCCC5=O)CC4)cc2)CC3)cc1,0.0 +C[NH+](C)Cc1ccccc1-c1ccc(N2CNc3c(C(F)(F)F)nn(-c4ccc5onc(N)c5c4)c3C2=O)cc1,0.0 +Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Cc3ccc(-c4ccccc4C[NH+]4CCCC4)cc3)cc12,0.0 +C[NH+](C)Cc1ccccc1-c1ccc(-c2nnc3c(C(F)(F)F)nn(-c4ccc5onc(N)c5c4)c3c2[O-])cc1,0.0 +NC(=[NH2+])c1cccc(O[C@@H](C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c2ccccc2)c1,0.0 +CC(=[NH2+])N1CCC(Oc2ccc3c4ccccc4n(Cc4ccc5ccc(C(N)=[NH2+])cc5c4)c3c2)CC1,0.0 +C[NH+](C)Cc1ccccc1-c1ccc(N2CCCc3c(C(F)(F)F)nn(-c4ccc5onc(N)c5c4)c3C2=O)cc1,0.0 +CN(C)C(=O)c1cccc(Oc2nc(Oc3cc(C(N)=[NH2+])ccc3O)c(F)c(N(C)CC(=O)[O-])c2F)c1,0.0 +CN1CC[NH+]=C1c1cccc(Oc2cc(Oc3cc(C(N)=[NH2+])ccc3O)c(F)c(N(C)CC(=O)[O-])c2F)c1,0.0 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+Cc1occc1-c1ncc(OC[C@@H]([NH3+])Cc2c[nH]c3ccccc23)cc1-c1cnc2[nH]nc(C)c2n1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3[nH]nc(-c4cccs4)c3c2)c1)Cc1c[nH]c2ccccc12,0.0 +CNC(=O)Nc1ccc(CNc2ncsc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)cn1,0.0 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4ccc5c(c4)OCO5)c3)cc12,0.0 +CSc1ncc2cc(-c3ccccc3)c(-c3ccc(C[N@H+]4CC[C@H](c5cc(-c6ccncc6)[nH]n5)CC4)cc3)nc2n1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2cccnc2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4csc5ccccc45)c3)cc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)CC(=O)N3)c1)Cc1ccccc1,0.0 +NC(=O)Nc1ccc2c(c1)/C(=C/c1cc(-c3cccc(C[NH3+])c3)c[nH]1)C(=O)N2,0.0 +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 +[NH3+][C@H](Cc1ccccc1)c1ccc(-c2ncnc3nc[nH]c23)cc1,0.0 +COc1ccc(-c2nc([C@H]3CC[N@H+](Cc4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)n[nH]2)cn1,0.0 +[NH3+]C1(Cc2ccc3ccccc3c2)CCN(c2ncnc3[nH]ccc23)CC1,0.0 +CSc1ncc2cc(-c3ccccc3)c(-c3ccc(C[N@H+]4CC[C@H](c5cc(-c6ccncc6)[nH]n5)CC4)cc3)nc2n1,0.0 +Cc1n[nH]c2ccc(-c3cc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)cc12,0.0 +NC(=O)Nc1ccc2c(c1)/C(=C/c1cc(-c3cccnc3)c[nH]1)C(=O)N2,0.0 +Cc1occc1-c1nc(N)c(OC[C@@H]([NH3+])Cc2c[nH]c3ccccc23)cc1-c1cnc2[nH]nc(C)c2c1,0.0 +NC(=O)Nc1ccc2c(c1)/C(=C/c1cc(-c3cccc(C(=O)NCC[NH+]4CCCCC4)c3)c[nH]1)C(=O)N2,0.0 +O=c1ccc(-c2cc([C@H]3CC[N@H+](Cc4ccc(-c5nc6ncccc6cc5-c5ccccc5)cc4)CC3)n[nH]2)c[nH]1,0.0 +C[NH+](C)[C@@H]1CCN(C(=O)c2c[nH]c(/C=C3\C(=O)Nc4ccc(NC(N)=O)cc43)c2)C1,0.0 +Cc1n[nH]c2cnc(-c3cc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)nc12,0.0 +NC(=O)Nc1ccc2c(c1)/C(=C/c1cc(C(=O)NCCc3ccncc3)c[nH]1)C(=O)N2,0.0 +Cc1n[nH]c2cnc(-c3cc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)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 +c1ccc(-c2cc3cccnc3nc2-c2ccc(C[N@H+]3CC[C@H](c4cc(-c5ccccn5)[nH]n4)CC3)cc2)cc1,0.0 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+C#Cc1ncc(OC[C@@H]([NH3+])Cc2c[nH]c3ccccc23)cc1-c1ccc2cnccc2c1,0.0 +O=c1[nH]ccc2nc(-c3ccc(C[N@H+]4CC[C@H](c5n[nH]c(-c6ncccn6)n5)CC4)cc3)c(-c3ccccc3)cc12,0.0 +C/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1cc(CNC(=O)c2ccncc2)c[nH]1,0.0 +C/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1cc(CNC(=O)CC[NH+]2CCCCC2)c[nH]1,0.0 +[NH3+]C1(c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1,0.0 +[NH3+][C@H](COc1cncc(/C=C/c2ccncc2)c1)Cc1c[nH]c2ccccc12,0.0 +c1ccc(-c2cc3cnc(-n4ccnc4)nc3nc2-c2ccc(C[N@H+]3CC[C@H](c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1,0.0 +O=c1[nH]ccc2nc(-c3ccc(C[N@H+]4CC[C@H](c5n[nH]c(-c6cnccn6)n5)CC4)cc3)c(-c3ccccc3)cc12,0.0 +[NH3+]C1(Cc2ccc(Cl)cc2)CCN(c2ccnc3[nH]ccc23)CC1,0.0 +CN(C)c1ccc(O)c(C(=O)c2ccc(C(=O)N[C@@H]3CCC[NH2+]C[C@H]3NC(=O)c3ccncc3)cc2)c1,0.0 +O=C1NC(=O)/C(=C/c2ccc3oc(-c4ccccc4)cc(=O)c3c2)S1,0.0 +O=C1NC(=O)/C(=C/c2ccc(-c3cc(=O)c4ccccc4o3)cc2)S1,0.0 +O=S(=O)(c1ccc2ccccc2c1)c1ccc([O-])nn1,0.0 +O=C([O-])Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2cc(OCc3ccccc3)ccc21,0.0 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+CCSC(=[NH2+])Nc1ccc(OCc2ccccc2)cc1,0.0 +C[NH+](C)CCOc1ccc(-c2cccc(N)[nH+]2)c2c1CCCC2,0.0 +N/C(=N\c1ccc2nc(N)sc2c1)c1cccs1,0.0 +Cc1cc(N)[nH+]c(C[C@@H]2C[NH2+]C[C@@H]2OCC[NH2+]CCOc2cccc(F)c2)c1,0.0 +CC(=O)N[C@@H]1[C@@H]([NH3+])CC(C(=O)[O-])=C[C@H]1OCCCc1ccc(-c2ccccc2)cc1,0.0 +CCCN(CCc1ccc(-c2ccccc2)cc1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]1NC(C)=O,0.0 +CCCN(CCc1cccc(-c2ccccc2)c1)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 +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 +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]([NH3+])C=C(C(=O)[O-])O[C@H]1C(=O)N(CCc1ccccc1)C1CC1,0.0 +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](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 +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(=O)C(F)(F)F,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(CCCc1ccccc1)C(=O)[C@@H]1OC(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(=O)N[C@@H]1[C@@H]([NH3+])CC(C(=O)[O-])=C[C@H]1Oc1ccccc1,0.0 +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]1[C@@H]([NH3+])CC(C(=O)[O-])=C[C@H]1OC1CCCCC1,0.0 +CCN(CCc1ccccc1)C(=O)[C@@H]1OC(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)CC,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 +CC[C@H]1CC[N@H+]([C@@H]2C=C(C(=O)[O-])C[C@H](N)[C@H]2NC(C)=O)CC1,0.0 +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 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+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]1[C@H]([NH+]2CCCCCCCC2)C=C(C(=O)[O-])C[C@@H]1N,0.0 +C=CC[C@@H](CC)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]([NH3+])C=C(C(=O)[O-])O[C@H]1C(=O)N1[C@H](C)CCN1C,0.0 +CC[C@H](C)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+]2CCCCCC2)C=C(C(=O)[O-])C[C@@H]1N,0.0 +COc1ccc2c(c1)c(CC(=O)NN)c(C)n2Cc1cccc(OCc2ccccc2)c1,0.0 +Cc1c(C(=O)C(N)=O)c2c(OCC(=O)[O-])cccc2n1Cc1cccc(-c2ccccc2)c1,0.0 +Cc1c(CC(=O)NN)c2cc(-c3ccccc3)ccc2n1Cc1ccccc1,0.0 +O=C([O-])C[C@@H](CSc1ccc(Cc2ccccc2)cc1)NC(=O)CCCCCCc1ccccc1,0.0 +CCCCc1nc(Cl)c(C2=NO[C@@H](c3ccccc3)C2)[nH]1,0.0 +Cc1c(CC(N)=O)c2cc(OCc3ccccc3C(=O)[O-])ccc2n1Cc1ccccc1,0.0 +COc1ccc2c(c1)c(CC(=O)NN)c(C)n2Cc1cccc(-c2ccccc2)c1,0.0 +CCc1c(CC(N)=O)c2cc(OCc3ccccc3C(=O)[O-])ccc2n1Cc1ccccc1,0.0 +CCCCc1nc(Cl)c(C2=NO[C@@H](C(=O)Oc3ccccc3)C2)[nH]1,0.0 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+O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(COc3ccc(F)cc3)n2)cc1,0.0 +C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)[NH2+]C[C@H](O)c1cccc(NCc2ccc3ccccc3c2)c1,0.0 +O=S(=O)(Nc1ccccc1)c1ccc2c(c1)CCN2c1cccc(CCCC2CCCC2)[nH+]1,0.0 +O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)COc2ccc(O)cc2)cc1)c1ccc2ccccc2c1,0.0 +O=S(=O)([N-]c1ccc(CC[NH2+]C[C@H](O)COc2ccc(O)cc2)cc1)c1cnc2ccccc2c1,0.0 +C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)[NH2+]C[C@H](O)c1cccc(NC/C=C/c2ccccc2)c1,0.0 +O=C(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1cccc(-c2ccccc2)c1,0.0 +C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)[NH2+]C[C@H](O)c1cccc(NC(=O)c2ccccc2)c1,0.0 +O=C(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1cccc(CCc2ccccc2)c1,0.0 +[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 +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[C@H](COc1cccc2[nH]c3ccccc3c12)C[N@H+]1CC[C@H](Cc2cccnc2)CC1,0.0 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+O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(Cc3cccc(F)c3)n2)cc1,0.0 +C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)[NH2+]C[C@H](O)c1cccc(OCc2ccccc2)c1,0.0 +C[C@H](Cc1ccc2[nH]c(C(=O)NCc3nccs3)cc2c1)[NH2+]C[C@H](O)c1ccc(O)c(CO)c1,0.0 +O=S(=O)([N-]c1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(CCc3ccccc3)cs2)cc1,0.0 +C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)[NH2+]C[C@H](O)c1cccc(NCc2ccccc2)c1,0.0 +N#CN/C(=N\c1cccc(Oc2ccccc2)c1)Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1,0.0 +O=C1N(CCCC2CCCC2)CCN1c1ccc(S(=O)(=O)Nc2ccc(CC[NH2+]C[C@H](O)c3cccnc3)cc2)cc1,0.0 +COc1ccc(C[C@H]2CC[N@H+](C[C@@H](O)COc3cccc4[nH]c5ccccc5c34)CC2)cc1,0.0 +N#CN/C(=N\c1cccc2ccccc12)Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1,0.0 +O=c1n(CCCC2CCCC2)ccn1-c1ccc(S(=O)(=O)[N-]c2ccc(CC[NH2+]C[C@H](O)c3cccnc3)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 +C[C@H](Cc1c[nH]c2c(OCc3ccccc3)cccc12)[NH2+]C[C@H](O)c1cccc([N-]S(=O)(=O)c2cccs2)c1,0.0 +O=c1ccc2c([C@@H](O)C[NH2+]C3Cc4ccccc4C3)ccc([O-])c2[nH]1,0.0 +O=C(c1ccccc1)[C@H]1CC[N@H+](C[C@@H](O)COc2cccc3[nH]c4ccccc4c23)CC1,0.0 +CC(C)S(=O)(=O)Oc1cccc2c(C[C@@H](C)[NH2+]C[C@H](O)c3cccc([N-]S(=O)(=O)c4cccs4)c3)c[nH]c12,0.0 +CC(C)(Cc1c[nH]c2ccccc12)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +CC(C)(Cc1ccccc1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +O=C1Cc2ccc(N[C@H](COc3cncc(-c4ccc5c(n4)NC(=O)C5)c3)Cc3c[nH]c4ccccc34)nc2N1,0.0 +O=c1[nH]c2ccc(N[C@H](COc3cncc(-c4ccc5[nH]c(=O)[nH]c5c4)c3)Cc3c[nH]c4ccccc34)cc2[nH]1,0.0 +CC(C)(Cc1ccccn1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +[NH3+][C@H](COc1cnc2ccc(-c3ccncc3)cc2c1)Cc1c[nH]c2ccccc12,0.0 +CC(C)(Cc1cccnc1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +c1ccc2c(C[C@@H](COc3cncc(-c4ccc5nonc5c4)c3)Nc3ccc4nonc4c3)c[nH]c2c1,0.0 +CC(C)(Cc1[nH]cc[nH+]1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +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 +[NH3+][C@H](COc1cncc(-c2ccc3cnc(-c4ccco4)cc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +CC(C)(Cc1cc[nH]c1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +CC(C)(Cc1cccs1)[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](c2ccccc2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +CC(C)(Cc1ccc[nH]1)[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 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2c[nH]c4ccccc24)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2ccccn2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +CC(C)(Cc1ccco1)[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](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 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2ccco2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3[nH]nc(N4CCOCC4)c3c2)c1)Cc1c[nH]c2ccccc12,0.0 +O=C1Cc2cc(N[C@H](COc3cncc(-c4ccc5c(c4)CC(=O)N5)c3)Cc3c[nH]c4ccccc34)ccc2N1,0.0 +Cn1cccc1-c1n[nH]c2cnc(-c3cncc(OC[C@@H]([NH3+])Cc4ccccc4)c3)cc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3[nH]nc(-c4ccccc4)c3c2)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2cc3c(-c4ccccc4)n[nH]c3cn2)c1)Cc1ccccc1,0.0 +CC(C)=C1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2[nH]cc[nH+]2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3[nH]nc(-c4cccs4)c3c2)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2cccs2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +CC(C)(CC1CC1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3[nH]nc(-c4ccc[nH]4)c3c2)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](CCc1cnc(Cl)c(/C=C/c2ccncc2)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(/C=C/c2cc[nH+]c(NCc3ccccc3)c2)c1)Cc1c[nH]c2ccccc12,0.0 +COc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H]([NH3+])Cc5c[nH]c6ccccc56)c4)cc3c2cc1OC,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3[nH]nc(-c4nccs4)c3c2)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)/C(=C/c2ccc[nH]2)C(=O)N3)c1)Cc1ccccc1,0.0 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4cccc(-c5ccccc5)c4)c3)cc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3nnccc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +Cc1n[nH]c2cnc(-c3cncc(OC[C@@H]([NH3+])Cc4cccc(OCC5CC[NH2+]CC5)c4)c3)cc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](Cc2ccco2)C(=O)N3)c1)Cc1ccccc1,0.0 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4cccc5c4OC(F)(F)O5)c3)cc12,0.0 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4cccc(OCC5CC[NH2+]CC5)c4)c3)cc12,0.0 +CCc1ncc(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 +NC(=O)Nc1ccc2c(c1)/C(=C/c1cc(-c3cccnc3)c[nH]1)C(=O)N2,0.0 +[NH3+]C1(Cc2ccc3ccccc3c2)CCN(c2ncnc3[nH]ccc23)CC1,0.0 +[NH3+]C1(Cc2cccc3ccccc23)CCN(c2ncnc3[nH]ccc23)CC1,0.0 +[NH3+]C1(C(=O)NCc2ccc(Cl)cc2)CCN(c2ncnc3nc([O-])[nH]c23)CC1,0.0 +C/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1cc(CNC(=O)c2cccnc2)c[nH]1,0.0 +NC(=O)Nc1ccc2c(c1)/C(=C/c1cc(-c3cccc(C[NH3+])c3)c[nH]1)C(=O)N2,0.0 +C/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1cc(CNC(=O)c2ccncc2)c[nH]1,0.0 +C/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1cc(CNC(=O)[C@@H]2C[NH2+]CCN2)c[nH]1,0.0 +[NH3+][C@H](COc1cncc(/C=C/c2ccncc2)c1)Cc1c[nH]c2ccccc12,0.0 +NC(=O)Nc1ccc2c(c1)/C(=C/c1cc(C(=O)NCC[NH+]3CCCCC3)c[nH]1)C(=O)N2,0.0 +NC(=O)Nc1ccc2c(c1)/C(=C/c1cc(C(=O)NCCc3ccncc3)c[nH]1)C(=O)N2,0.0 +C/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1cc(CNC(=O)CC[NH+]2CCCCC2)c[nH]1,0.0 +NC1(C(=O)N2CCC[C@H]2c2ccccc2)CCN(c2ncnc3[nH]ccc23)CC1,0.0 +C/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1cc(CNC(=O)C[NH3+])c[nH]1,0.0 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+Cc1ncsc1C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c1cccc(Cl)c1,0.0 +Cc1cc(N)[nH+]c(C[C@@H]2C[NH2+]C[C@@H]2OCC[NH2+]CCOc2cccc(F)c2)c1,0.0 +N/C(=N\c1ccc2nc(NCCN3CCOCC3)sc2c1)c1cccs1,0.0 +C[NH+](C)CCOc1ccc(-c2cccc(N)[nH+]2)c2c1[C@@H]1CC[C@H]2C1,0.0 +N/C(=N\c1ccc2nc(N)sc2c1)c1cccs1,0.0 +Cc1cc(N)[nH+]c(C[C@H]2C[NH2+]C[C@H]2NCCOCCc2cccc(F)c2)c1,0.0 +CCCN(CCc1ccc(-c2ccccc2)cc1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]1NC(C)=O,0.0 +CC(=O)N[C@@H]1[C@@H]([NH3+])CC(C(=O)[O-])=C[C@H]1OCCCc1ccc(-c2ccccc2)cc1,0.0 +CCCN(CCc1cccc(-c2ccccc2)c1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]1NC(C)=O,0.0 +CCCN(CCc1ccc(Cc2ccccc2)cc1)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+])C=C(C(=O)[O-])O[C@H]1C(=O)N(CCc1ccccc1)C1CC1,0.0 +CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH+]=C(N)N)[C@H]1NC(C)=O,0.0 +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]([NH+]=C(N)N)[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(CCCc1ccccc1)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](N)[C@H]1NC(=O)C(F)(F)F,0.0 +CCN(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)N[C@H](C)CCc1ccccc1)[C@H]1C[C@@H](C(=O)[O-])C[C@@H]1[NH+]=C(N)N,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(CCc1cccc(O)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]1[C@@H]([NH3+])C=C(C(=O)[O-])O[C@H]1C(=O)N1[C@H](C)CC[C@H]1C,0.0 +CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(O)O)=C[C@H](N)[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)CC,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 +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 +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 +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]1[C@@H]([NH3+])CC(C(=O)[O-])=C[C@H]1Oc1ccccc1,0.0 +CC(=O)N[C@@H]1[C@@H]([NH3+])C=C(C(=O)[O-])O[C@H]1C(=O)N1[C@H](C)CCN1C,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]1[C@H]([N@H+](C)C2CCCCC2)C=C(C(=O)[O-])C[C@@H]1N,0.0 +CC(=O)N[C@H]1[C@H]([NH+]2CCCCC2)C=C(C(=O)[O-])C[C@@H]1N,0.0 +CCCN(CCC)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H](N)[C@H]1NC(=O)C(F)(F)F,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 +CC(=O)N[C@@H]1[C@@H]([NH3+])CC(C(=O)[O-])=C[C@H]1OC1CCCCC1,0.0 +CCCCCCC[C@H](CC)O[C@@H]1C=C(C(=O)[O-])C[C@H]([NH3+])[C@H]1NC(C)=O,0.0 +CC[C@@H]1CC[C@H](CC)N1C(=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]1OCc1ccccc1,0.0 +CCCN(CC1CC1)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 +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 +CC(=O)N[C@H]1[C@H]([NH+]2CCCCCCC2)C=C(C(=O)[O-])C[C@@H]1N,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 +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 +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]1[C@@H](C(=O)N2[C@H](C)CC[C@H]2C)OC(C(=O)[O-])=C[C@@H]1[NH3+],0.0 +CC(=O)N[C@H]1[C@H](N2CCOCC2)C=C(C(=O)[O-])C[C@@H]1N,0.0 +CC(=O)N[C@H]1[C@H]([NH+]2CCCCCC2)C=C(C(=O)[O-])C[C@@H]1N,0.0 +Cc1c(C(=O)C(N)=O)c2c(OCC(=O)[O-])cccc2n1Cc1cccc(-c2ccccc2)c1,0.0 +COc1ccc2c(c1)c(CC(=O)NN)c(C)n2Cc1cccc(OCc2ccccc2)c1,0.0 +COc1ccc2c(c1)c(CC(=O)NN)c(C)n2Cc1cccc(-c2ccccc2)c1,0.0 +Cc1c(C(=O)C(N)=O)c2c(OCC(=O)[O-])cccc2n1Cc1ccccc1-c1ccccc1,0.0 +Cc1c(CC(N)=O)c2c(OCC(=O)[O-])cccc2n1Cc1ccccc1-c1ccccc1,0.0 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+O=S(=O)(Nc1ccccc1)c1ccc2c(c1)CCN2c1noc(CCCC2CCCC2)n1,0.0 +O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)COc2ccc(O)cc2)cc1)c1ccc2ccccc2c1,0.0 +O=C1c2cccc3cccc(c23)C(=O)N1C[C@H]1CC[N@H+](C[C@@H](O)COc2cccc3[nH]ccc23)CC1,0.0 +COc1ccc(C[C@H]2CC[N@H+](C[C@@H](O)COc3cccc4[nH]c5ccccc5c34)CC2)cc1,0.0 +O=C(c1ccccc1)[C@H]1CC[N@H+](C[C@@H](O)COc2cccc3[nH]c4ccccc4c23)CC1,0.0 +CC(C)Nc1cc(-c2ccc(CC[NH2+]C[C@H](O)c3ccccc3)cc2)ccc1C(=O)[O-],0.0 +CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+]C2CCN(c3ccc(C(=O)N4CCC[C@H]4C(=O)[O-])cc3)CC2)ccc1O,0.0 +O=C(Nc1ccc(S(=O)(=O)Nc2ccc(CC[NH2+]C[C@H](O)COc3ccc(O)cc3)cc2)cc1)OCc1ccccc1,0.0 +O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(CCCC3CCCC3)n2)cc1,0.0 +COc1cc2c3c(cccc3c1)C(=O)N(C[C@H]1CC[N@H+](C[C@H](O)COc3ccccc3C(C)C)CC1)C2=O,0.0 +CC(C)(Cc1ccc(O)cc1)[NH2+]C[C@@H](O)c1ccc(O)c2c1OCC(=O)N2,0.0 +C[C@H](Cc1ccc2[nH]c(C(=O)NCc3ccccn3)cc2c1)[NH2+]C[C@H](O)c1ccc(O)c(CO)c1,0.0 +CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+]CC2CCN(S(=O)(=O)c3ccc(-n4cc(C(=O)[O-])cn4)cc3)CC2)ccc1O,0.0 +O=C(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1cccc(-c2ccccc2)c1,0.0 +Cc1onc(-c2ccccc2)c1C[NH2+]C[C@H](O)c1ccc([O-])c2[nH]c(=O)sc12,0.0 +C[C@@H]([NH2+]C[C@H](O)c1ccc([O-])c2[nH]c(=O)sc12)c1ccc2ccccc2c1,0.0 +CC(C)c1ccccc1OC[C@@H](O)C[N@H+]1CC[C@H](N2C(=O)c3cccc4cccc(c34)C2=O)CC1,0.0 +CS(=O)(=O)[N-]c1ccc(C(=O)NCC[NH2+]C[C@@H](O)COc2cccc3ccccc23)cc1,0.0 +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@H](COc1cccc2[nH]c3ccccc3c12)C[N@H+]1CC[C@H](Cc2cccnc2)CC1,0.0 +O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(COc3ccc(F)cc3)n2)cc1,0.0 +O=S(=O)(Nc1ccccc1)c1ccc2c(c1)CCN2c1nc(CCCC2CCCC2)cs1,0.0 +O=C(Nc1ccc(S(=O)(=O)Nc2ccc(CC[NH2+]C[C@H](O)c3cccnc3)cc2)cc1)OCCc1ccccc1,0.0 +O=C(Nc1ccc(S(=O)(=O)Nc2ccc(CC[NH2+]C[C@H](O)COc3ccc(O)cc3)cc2)cc1)c1ccccc1,0.0 +CCCCCCc1nc(N2CCc3cc(S(=O)(=O)Nc4ccccc4)ccc32)no1,0.0 +C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)[NH2+]C[C@H](O)c1cccc(NC(=O)c2ccccc2)c1,0.0 +O=C(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(CCc2ccccc2)cc1,0.0 +CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+]C2CCN(c3ccc(C(=O)N[C@@H](Cc4ccccc4)C(=O)[O-])cc3)CC2)ccc1O,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(N=[N+]=[N-])cc1)[NH2+]C[C@@H](O)COc1ccc(I)c2[nH]c3ccccc3c12,0.0 +O=C(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1cccc(-c2ncc[nH]2)c1,0.0 +O=C(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1cccc(CCn2cccc2)c1,0.0 +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(-c3nc4cc(-c5nnn[n-]5)ccc4nc3-c3ccccc3)cc2)CC1,0.0 +O=c1[nH]nc2c3cc(-c4ccccc4)c(-c4ccc(C[N@H+]5CC[C@H](c6n[nH]c(-c7ccccn7)n6)CC5)cc4)nc3ccn12,0.0 +Cn1nnc(-c2ccc3nc(-c4ccccc4)c(-c4ccc(C[N@H+]5CC[C@H](n6c(=O)[nH]c7ccccc76)CC5)cc4)nc3c2)n1,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4cc(-n5cnnn5)ccc4nc3-c3ccccc3)cc2)CC1,0.0 +Nc1ncnc2nc(-c3ccc(C[N@H+]4CC[C@H](n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)cc12,0.0 +Nc1ncnc2nc(-c3ccc(C[N@H+]4CC[C@H](c5nc6ccc(F)cc6[nH]5)CC4)cc3)c(-c3ccccc3)cc12,0.0 +c1ccc(-c2cc3ncccc3nc2-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 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4cc5nc[nH]c5cc4nc3-c3ccccc3)cc2)CC1,0.0 +c1ccc(-c2cc([C@H]3CC[N@H+](Cc4ccc(-c5nc6ncccc6cc5-c5ccccc5)cc4)CC3)n[nH]2)cc1,0.0 +c1ccc2c(C[C@@H](COc3cncc(-c4ccc5nonc5c4)c3)Nc3ccc4nonc4c3)c[nH]c2c1,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3ncc(-c4nnn[n-]4)cc3-c3ccccc3)cc2)CC1,0.0 +Nc1nnc2c3cc(-c4ccccc4)c(-c4ccc(C[N@H+]5CC[C@H](n6cnc(-c7ccccn7)c6)CC5)cc4)nc3ccn12,0.0 +Cc1n[nH]c2ccc(-c3cc(OC[C@@H]([NH3+])Cc4c[nH]c5cccnc45)cnc3-c3ccoc3)cc12,0.0 +Cn1nnnc1-c1cnc(-c2ccc(C[N@H+]3CC[C@H](n4c(=O)[nH]c5ccccc54)CC3)cc2)c(-c2ccccc2)c1,0.0 +Cc1occc1-c1ncc(OC[C@@H]([NH3+])Cc2c[nH]c3ccccc23)cc1-c1cnc2[nH]nc(C)c2n1,0.0 +Cc1n[nH]c2ccc(-c3cc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)nc12,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4ccccc4cc3-c3ccccc3)cc2)CC1,0.0 +Cc1nc2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4ncnc(N)c4cc3-c3ccccc3)cc2)CC1,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4cc5cn[nH]c5cc4nc3-c3ccccc3)cc2)CC1,0.0 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4ccc5c(c4)OC(F)(F)C(F)(F)O5)c3)cc12,0.0 +O=c1[nH]c2ccc(N[C@H](COc3cncc(-c4ccc5[nH]c(=O)oc5c4)c3)Cc3c[nH]c4ccccc34)cc2o1,0.0 +c1ccc(-c2cc3cccnc3nc2-c2ccc(C[N@H+]3CC[C@H](c4cc(-c5cccnc5)[nH]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 +Nc1ncnc2nc(-c3ccc(C[N@H+]4CC[C@H](n5cnc6c(N)ncnc65)CC4)cc3)c(-c3ccccc3)cc12,0.0 +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 +Cc1n[nH]c2cnc(-c3cc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)nc12,0.0 +O=c1ccc(-c2cc([C@H]3CC[N@H+](Cc4ccc(-c5nc6ncccc6cc5-c5ccccc5)cc4)CC3)n[nH]2)c[nH]1,0.0 +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 +Nc1n[nH]c2nc(-c3ccc(C[N@H+]4CC[C@H](n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)cc12,0.0 +Cc1n[nH]c2ncc(-c3cc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)cc12,0.0 +Cc1n[nH]c2cnc(-c3cncc(OC[C@@H]([NH3+])Cc4cccc5c4OC(F)(F)O5)c3)cc12,0.0 +Cc1n[nH]c2cnc(-c3cc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)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 +c1ccc(-c2cc3cccnc3nc2-c2ccc(C[N@H+]3CC[C@H](c4cc(-c5ccncc5)[nH]n4)CC3)cc2)cc1,0.0 +CNC(=O)Nc1ccc(CNc2c(C(=O)Nc3ccc4c(c3)OC(F)(F)C(F)(F)O4)cnn2C)cn1,0.0 +COc1ccc(-c2nc([C@H]3CC[N@H+](Cc4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)n[nH]2)cn1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2c[nH]c4ccccc24)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 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+CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(O)O)=C[C@H](N)[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(=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(=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)N1CCOCC1)[C@H]1C[C@@H](C(=O)[O-])C[C@@H]1[NH+]=C(N)N,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 +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]([NH3+])CC(C(=O)[O-])=C[C@H]1Oc1ccccc1,0.0 +CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]1NC(=O)C1CC1,0.0 +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 +CCCN(CCCc1ccccc1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]1NC(C)=O,0.0 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+C[NH+]1CCN(CCOc2ccc(-c3cccc(N)[nH+]3)c3ccccc23)CC1,0.0 +CC1=C(C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c2cccc(Cl)c2)CNCC1,0.0 +Nc1cccc(-c2ccc(OC[C@@H]3C[C@H]4CC[N@@H+]3CC4)c3ccccc23)[nH+]1,0.0 +Cc1ncsc1C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c1cccc(Cl)c1,0.0 +Nc1cccc(-c2ccc(OCC[NH+]3CCCC3)c3ccccc23)[nH+]1,0.0 +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 +Cc1cc(N)[nH+]c(C[C@H]2C[NH2+]C[C@H]2NCC[NH2+]Cc2ccc(Cl)cc2)c1,0.0 +N/C(=N\c1ccc2nc(N[C@H]3CC[N@H+](Cc4ccccc4)CC3)sc2c1)c1cccs1,0.0 +C[NH+]1CCN(CCOc2ccc(-c3cccc(N)[nH+]3)c3c2CCCC3)CC1,0.0 +C[N@@H+]1CCC[C@@H]1COc1ccc(-c2cccc(N)[nH+]2)c2ccccc12,0.0 +Cc1cc(N)[nH+]c(C[C@H]2C[NH2+]C[C@H]2NCCOCCc2cccc(F)c2)c1,0.0 +C[NH+]1CCN(CCOc2ccc(-c3cccc(N)[nH+]3)c3c2CCC3)CC1,0.0 +Cc1cc(C[C@H]2C[NH2+]C[C@H]2NCC[NH2+]CCc2cccc(F)c2)cc(N)[nH+]1,0.0 +C[N@@H+]1CC[C@@H](Oc2ccc(-c3cccc(N)[nH+]3)c3ccccc23)C1,0.0 +C[NH+](C)CCOc1ccc(-c2cccc(N)[nH+]2)c2c1CCCCC2,0.0 +C[NH+](C)CCOc1ccc(-c2cccc(N)[nH+]2)c2c1CCCC2,0.0 +C[NH+](C)CCOc1ccc(-c2cccc(N)[nH+]2)c2c1[C@@H]1CC[C@H]2C1,0.0 +N/C(=N\c1ccc2nc(NCCN3CCOCC3)sc2c1)c1cccs1,0.0 +C[NH+](C)CCOc1ccc(-c2cccc(N)[nH+]2)c2ccccc12,0.0 +C[N@@H+]1CCC[C@@H]1CCNc1nc2cc(/N=C(\N)c3cccs3)ccc2s1,0.0 +[NH2+]=C1Nc2cc(CCNCc3cccc(Cl)c3)ccc2[C@H]2CCC[C@@H]12,0.0 +N/C(=N\c1ccc2nc(N)sc2c1)c1cccs1,0.0 +N/C(=N\c1ccc2sc(N)nc2c1)c1cccs1,0.0 +C[NH+](C)CCOc1ccc(-c2cccc(N)[nH+]2)c2c1CCC2,0.0 +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 +CC(=O)N[C@@H]1[C@@H]([NH3+])CC(C(=O)[O-])=C[C@H]1OCCCc1ccc(-c2ccccc2)cc1,0.0 +CCCN(CCc1cccc(-c2ccccc2)c1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]1NC(C)=O,0.0 +CCCN(CCc1ccc(-c2ccccc2)cc1)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]([N@H+](C)CCc2ccccc2)C=C(C(=O)[O-])C[C@@H]1N,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(CCc1ccc(Cc2ccccc2)cc1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]1NC(C)=O,0.0 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+O=C1N=C([O-])CC12c1cc(F)ccc1-c1ccc(F)cc12,0.0 +O=C([O-])Cc1ccc2c(c1)OCc1ccccc1C2=O,0.0 +O=C([O-])Cn1c(-c2ccccc2)c(Cc2nc3c(F)c(F)cc(F)c3s2)c2ccccc21,0.0 +O=C([O-])Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2cc(OCc3ccccc3)ccc21,0.0 +O=C1NC(=O)C2(N1)c1cc(F)ccc1-c1ccc(F)cc12,0.0 +C[C@@H](C(=O)[O-])c1cc(O)c2c(c1)CCc1ccccc1C2=O,0.0 +O=C([O-])Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2cc(-c3ccccc3)ccc21,0.0 +O=C([O-])Cc1nn(Cc2nc3cc(F)cc(F)c3o2)c(=O)c2ccccc12,0.0 +O=C([O-])Cc1nn(CC(=S)Nc2cccc(Cl)c2)c(=O)c2ccccc12,0.0 +O=S(=O)(c1ccc2ccccc2c1)c1ccc([O-])nn1,0.0 +O=C([O-])Cc1cc(O)c2c(=O)c3ccccc3ccc2c1,0.0 +O=C1c2cccn2[C@@]2(CC([O-])=NC2=O)C(=O)N1CCc1ccccc1,0.0 +O=C([O-])Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2cc(Oc3ccccc3)ccc21,0.0 +O=C([O-])Cc1nn(Cc2ccc(Br)cc2F)c(=O)c2cc3ccccc3cc12,0.0 +O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,0.0 +O=C1NC(=O)[C@@H](c2cc(Cl)ccc2S(=O)(=O)NCCCc2ccccc2)N1,0.0 +O=C([O-])Cc1nn(Cc2cc3cc(Cl)ccc3o2)c(=O)c2ccccc12,0.0 +O=C1NC(=O)[C@@H](c2cc(Cl)ccc2S(=O)(=O)NCc2ccccc2)N1,0.0 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+COc1ccc(-c2ccccc2)cc1NCc1cnc2[nH+]c(N)nc(N)c2c1C,0.0 +Nc1nc(N)c2nc(CCc3cccc4ccccc34)cnc2n1,0.0 +Cc1c(CSc2cccc3ccccc23)cnc2nc(N)nc(N)c12,0.0 +Nc1nc(N)c2cc(CNc3ccc(C(=O)N[C@H](CCCNC(=O)c4ccccc4C(=O)[O-])C(=O)[O-])cc3)ccc2[nH+]1,0.0 +Nc1nc(N)c2nc(CSc3ccc4ccccc4c3)ccc2[nH+]1,0.0 +Nc1nc(N)c2cc(NCc3cccc4ccccc34)cnc2[nH+]1,0.0 +Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@H](CCCCNC(=O)c4ccccc4C(=O)[O-])C(=O)[O-])cc3)cnc2n1,0.0 +CN(c1ccc2ccccc2c1)c1ccc2[nH+]c(N)nc(N)c2n1,0.0 +Nc1ncc(Cc2cccc(O[C@@H]3CCCCO3)c2)c(N)n1,0.0 +Cc1c(COC(=O)c2ccccc2)cnc2[nH+]c(N)nc(N)c12,0.0 +CCN(Cc1ccc2ccccc2c1)c1ccc2[nH+]c(N)nc(N)c2c1,0.0 +Nc1nc(N)c2nc(Cn3c4ccccc4c4ccccc43)cnc2n1,0.0 +Nc1nc(N)c2c(OCc3ccccc3F)cccc2[nH+]1,0.0 +Cc1c(CNc2ccc3ncccc3c2)cnc2[nH+]c(N)nc(N)c12,0.0 +O=C(Oc1ccc2ccccc2c1)c1cc(NCc2cc(O)ccc2O)ccc1O,0.0 +O=C(Oc1cccc2ccccc12)c1cc(NCc2cc(O)ccc2O)ccc1O,0.0 +Brc1cccc(Nc2ncnc3cc4ccccc4cc23)c1,0.0 +O=C(OCc1ccccc1)c1cc(NCc2cc(O)ccc2O)ccc1O,0.0 +Cc1cccc(Nc2ncnc3n[nH]c(Nc4cccc(Cl)c4)c23)c1,0.0 +Nc1nc(Nc2cccc(Br)c2)c2cc(Cc3ccc(Cl)cc3Cl)[nH]c2n1,0.0 +O=C(OCCc1ccccc1)c1cc(NCc2cc(O)ccc2O)ccc1O,0.0 +O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c3s2)C1)N1CCOCC1,0.0 +Clc1cccc(Nc2ncnc3[nH]c4ccccc4c23)c1,0.0 +C[NH+]1CCN(Cc2ccc(-c3cc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4s3)o2)CC1,0.0 +C=CC(=O)Nc1ccc2ncnc(Cc3cccc(C)c3)c2c1,0.0 +Clc1cccc(Nc2ncnc3[nH]c4c(c23)CCCC4)c1,0.0 +Clc1cccc(Nc2ncnc3[nH]c(-c4ccccc4)c(-c4ccccc4)c23)c1,0.0 +O=C(Nc1cccc(Nc2cc(Nc3cccc(C(F)(F)F)c3)ncn2)c1)C1CC1,0.0 +Cc1c(-c2ccccc2)[nH]c2ncnc(Nc3cccc(Cl)c3)c12,0.0 +O=C(OCCCc1ccccc1)c1cc(NCc2cc(O)ccc2O)ccc1O,0.0 +Nc1ncnc2c1c(-c1cccc(O)c1)cn2C1CCCC1,0.0 +Oc1cccc(Nc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)c1,0.0 +Clc1cccc(Nc2ncnc3n[nH]c(-c4ccccc4)c23)c1,0.0 +O=C(Oc1ccccc1)c1cc(NCc2cc(O)ccc2O)ccc1O,0.0 +Cn1c2ccccc2c2ncnc(Nc3cccc(Br)c3)c21,0.0 +Brc1cccc(Nc2ncnc3c2[nH]c2ccccc23)c1,0.0 +Brc1cccc(Nc2ncnc3c2oc2ccccc23)c1,0.0 +Clc1cccc(Nc2ncnc3n[nH]c(NCc4ccccc4)c23)c1,0.0 +Cc1[nH]c2ncnc(Nc3cccc(Cl)c3)c2c1-c1ccccc1,0.0 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+CC1=C2c3ccc4n[nH]nc4c3C[C@]2(Cc2ccc(F)cc2)CCC1=O,0.0 +CC1=C2c3ccc4[nH]ncc4c3C[C@]2(Cc2ccc(F)cc2)CCC1=O,0.0 +O=S(=O)(c1ccccc1)N1Cc2cc(O)ccc2[C@@H](c2ccc(O)cc2)C1,0.0 +O=C(c1ccccc1Cl)c1oc2cc(O)ccc2c1-c1ccccc1,0.0 +O=C(c1ccc(-c2ccccc2)cc1)c1oc2cc(O)ccc2c1-c1cccc2ccccc12,0.0 +Oc1ccc2c(c1)CCN(c1ccccc1)[C@H]2c1cccs1,0.0 +O=C1CC[C@@H]2c3cc(O)ccc3O[C@H](c3ccc(O)cc3)[C@@H]2C1,0.0 +O=C(c1ccc(OCC[NH+]2CCCCC2)cc1)[C@H]1c2ccc(O)cc2S[C@@H]1c1ccc(O)cc1,0.0 +O=C(c1ccc2c(c1)OCCO2)c1oc2cc(O)ccc2c1-c1cccc2ccccc12,0.0 +O=C(N1Cc2cc(O)ccc2[C@H](c2ccc(O)cc2)C1)C(F)(F)F,0.0 +C[NH+]1CCN(c2nc(NCCCCc3ccccc3)[nH+]c(NCCc3ccc(O)cc3)n2)CC1,0.0 +Oc1ccc2c(c1)S[C@H](CC1CCCC1)[C@H](c1ccc(OCC[NH+]3CCCCC3)cc1)O2,0.0 +C[C@@H]1c2ccc(O)cc2O[C@@H](c2ccc(OCC[NH+]3CCCCC3)cc2)[C@H]1c1ccc(O)cc1,0.0 +CCCC[C@]12CCC(=O)C(C3CC3)=C1c1ccc3[nH]ncc3c1C2,0.0 +Oc1ccc([C@H]2Oc3ccc(O)cc3[C@H]3CCCC[C@H]32)cc1,0.0 +Oc1ccc([C@H]2Oc3ccc(O)cc3[C@H]3CCCCC[C@H]32)cc1,0.0 +Oc1ccc2c(c1)CCN(c1ccccc1)[C@@H]2Cc1ccccc1,0.0 +Oc1ccc2c(c1)S[C@H](CC1CCCCC1)[C@H](c1ccc(OCC[NH+]3CCCCC3)cc1)O2,0.0 +CN(CCCc1ccc(Cl)cc1)c1nc(N2CCN(Cc3ccccc3)CC2)nc(NCCc2ccc(O)cc2)[nH+]1,0.0 +CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1C)Oc1ccccc1-3,0.0 +CC[C@]12CCC(=O)C(c3ccc(O)cc3)=C1c1ccc3n[nH]nc3c1C2,0.0 +O=C(c1ccccc1Cl)c1oc2cc(O)ccc2c1-c1cccc2ccccc12,0.0 +O=C1C[C@@H](c2ccc(O)cc2)Oc2c(Cc3ccccc3)c(O)cc(O)c21,0.0 +Oc1ccc2c(c1)CCN(c1ccccc1)[C@H]2C1CCCCC1,0.0 +O=S(=O)(c1cccc2ccccc12)N1Cc2cc(O)ccc2[C@@H](c2ccc(O)cc2)C1,0.0 +Oc1ccc(C2=c3ccc4n3[C@@H](C=CC=4)[C@H]2CCc2ccccc2)cc1,0.0 +Oc1ccc(C2=C(Cc3ccccc3)c3ccc(O)cc3C2)cc1,0.0 +Oc1ccc2nc(-c3ccc(O)c(F)c3)cc(-c3ccccc3)c2c1,0.0 +COc1ccccc1Cc1c(C(=O)c2ccc(C)cc2C)oc2cc(O)ccc12,0.0 +CCCC[C@]12CCC(=O)C(c3ccccc3)=C1c1ccc(O)cc1C2,0.0 +Oc1ccc(C2=c3ccc4n3[C@@H]3C(=CC=4)CCCC[C@@H]23)cc1,0.0 +Oc1ccc2c(c1)CCN(c1ccccc1)[C@H]2CC1CCCCC1,0.0 +CC1=C2c3ccc4[nH]ncc4c3C[C@]2(Cc2ccccc2F)CCC1=O,0.0 +O=S(=O)(c1ccccc1)N1Cc2cc(O)ccc2[C@@H](c2ccc(O)cc2)C1,0.0 +O=C(c1ccccc1Cl)c1oc2cc(O)ccc2c1-c1ccccc1,0.0 +Cc1cccc(Oc2c(C(F)(F)F)oc3cc(O)ccc3c2=O)c1,0.0 +O=C(c1ccc(OCC[NH+]2CCCCC2)cc1)c1c(C2CCCC2)sc2cc(O)ccc12,0.0 +Oc1ccc2c(c1)CCN(c1ccccc1)[C@H]2c1cccs1,0.0 +O=C1CC[C@@H]2c3cc(O)ccc3O[C@H](c3ccc(O)cc3)[C@@H]2C1,0.0 +O=C(c1ccc(OCC[NH+]2CCCCC2)cc1)[C@H]1c2ccc(O)cc2S[C@@H]1c1ccc(O)cc1,0.0 +C[NH+]1CCN(c2nc(NCCCc3ccccc3)[nH+]c(N[C@@H]3CCc4cc(O)ccc4C3)n2)CC1,0.0 +O=C1CC[C@]2(c3ccccc3)Cc3cc(O)ccc3C2=C1Br,0.0 +O=C(N1Cc2cc(O)ccc2[C@H](c2ccc(O)cc2)C1)C(F)(F)F,0.0 +C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c(-c2ccccc2)[nH]c2ccccc12,0.0 +C[NH+]1CCN(c2nc(NCCCCc3ccccc3)[nH+]c(NCCc3ccc(O)cc3)n2)CC1,0.0 +Oc1ccc2c(c1)S[C@H](CC1CCCC1)[C@H](c1ccc(OCC[NH+]3CCCCC3)cc1)O2,0.0 +CC[C@H](c1ccccc1)[C@H](c1ccc(O)cc1)c1ccc(OCC[N@H+](C)CCO/N=C/c2ccc(O)c(C(N)=O)c2)cc1,0.0 +Oc1ccc([C@H]2Oc3ccc(O)cc3[C@H]3CCCC[C@H]32)cc1,0.0 +Oc1ccc([C@H]2Oc3ccc(O)cc3[C@H]3CCCCC[C@H]32)cc1,0.0 +CCCCC1=C2c3ccc(O)cc3C[C@]2(Cc2ccccc2)CCC1=O,0.0 +Oc1ccc2c(c1)CCN(c1ccccc1)[C@@H]2Cc1ccccc1,0.0 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+O=C(NCc1cccc(-c2cccc(-c3cc4c[nH+]ccc4[nH]3)c2O)c1)[C@H](CO)c1cccnc1,0.0 +O=C(NCCc1ccccc1)NCc1cccc(-c2cccc(-c3cc4c[nH+]ccc4[nH]3)c2O)c1,0.0 +NC(=[NH2+])c1ccc(CNC(=O)Cc2c(-c3cccc(N)c3)ccc(NCc3ccccc3)c2F)cc1,0.0 +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(CC(=O)[O-])cc(-c4cccc(-c5nnn[n-]5)c4)c3O)cc2c1,0.0 +Nc1ccc2[nH]c(-c3cc(CC(=O)[O-])cc(-c4cccc(CNC(=O)Nc5ccccc5)c4)c3O)cc2[nH+]1,0.0 +C[C@@H]1CCCC[N@@H+]1CCCN(Cc1ccc2ccc(C(N)=[NH2+])cc2c1)C(=O)c1cccc2ccccc12,0.0 +CC(C)N(c1c(F)c(Oc2cccc(C(N)=[NH2+])c2)nc(Oc2ccc(Cc3ccccc3)cc2C(=O)[O-])c1F)C(C)C,0.0 +Cc1cccc(C(=O)Nc2ccc([C@H](C)NC(=O)CNC(=O)Nc3ccc(C(N)=[NH2+])cc3)cc2)c1,0.0 +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(NC(=O)c2ccccc2)cc1,0.0 +NC(=[NH2+])c1ccc2ccc(CN(CCc3c[nH]c[nH+]3)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 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+C[NH+]1CCN(CCOc2ccc(-c3cccc(N)[nH+]3)c3c2CCCC3)CC1,0.0 +C[NH+](C)[C@@H]1CCCC[C@@H]1Oc1ccc(-c2cccc(N)[nH+]2)c2ccccc12,0.0 +Cc1cc(N)[nH+]c(C[C@H]2C[NH2+]C[C@H]2NCCOCCc2cccc(F)c2)c1,0.0 +N/C(=N\c1ccc2nc(N[C@H]3CC[N@H+](Cc4ccccc4)CC3)sc2c1)c1cccs1,0.0 +Nc1cccc(-c2ccc(CCN3CC[NH+](CCc4ccccc4)CC3)cc2)[nH+]1,0.0 +N/C(=N\c1ccc2sc(N[C@H]3CC[N@H+](Cc4ccccc4)CC3)nc2c1)c1cccs1,0.0 +Nc1cccc(-c2ccc(CC[NH+]3CCN(CC(=O)c4ccccc4)CC3)cc2)[nH+]1,0.0 +Cc1cc(N)[nH+]c(C[C@H]2C[NH2+]C[C@H]2NCC[NH2+]Cc2ccc(Cl)cc2)c1,0.0 +N/C(=N\c1ccc2nc(N[C@H]3CC[N@H+](CCc4c[nH]cn4)CC3)sc2c1)c1cccs1,0.0 +C[NH+]1CCN(CCOc2ccc(-c3cccc(N)[nH+]3)c3c2CCC3)CC1,0.0 +C[NH+](C)CCOc1ccc(-c2cccc(N)[nH+]2)c2c1CCC2,0.0 +[NH2+]=C1Nc2cc(CCC[NH2+]Cc3cccc(Cl)c3)ccc2[C@H]2CCC[C@@H]12,0.0 +Nc1cccc(-c2ccc(OCC[NH+]3CCCC3)c3c2CCCC3)[nH+]1,0.0 +Cc1cc(N)[nH+]c(C[C@@H]2C[NH2+]C[C@@H]2OCC[NH2+]CCOc2cccc(F)c2)c1,0.0 +[NH2+]=C1Nc2cc(CCNCc3cccc(Cl)c3)ccc2[C@H]2CCC[C@@H]12,0.0 +Nc1cccc(-c2ccc(OCC[NH+]3CCCC3)c3c2CCC3)[nH+]1,0.0 +CC(C)C[NH+]1CCN(CCc2ccc(-c3cccc(N)[nH+]3)cc2)CC1,0.0 +N/C(=N\c1ccc2nc(NCCc3ccccn3)sc2c1)c1cccs1,0.0 +C[NH+](C)CCOc1ccc(-c2cccc(N)[nH+]2)c2c1CCCC2,0.0 +C[NH+](C)CCOc1ccc(-c2cccc(N)[nH+]2)c2ccccc12,0.0 +N/C(=N\c1ccc2nc(NCCN3CCOCC3)sc2c1)c1cccs1,0.0 +N/C(=N\c1ccc2nc(N)sc2c1)c1cccs1,0.0 +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(CCc1cccc(-c2ccccc2)c1)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(CCc1ccccc1)C(=O)[C@@H]1OC(C(O)O)=C[C@H]([NH+]=C(N)N)[C@H]1NC(C)=O,0.0 +CC(=O)N[C@@H]1[C@@H]([NH3+])CC(C(=O)[O-])=C[C@H]1OCCCc1ccc(-c2ccccc2)cc1,0.0 +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 +CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(O)O)=C[C@H](N)[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 +CC[C@H]1CC[N@H+]([C@@H]2C=C(C(=O)[O-])C[C@H](N)[C@H]2NC(C)=O)CC1,0.0 +CC(=O)N[C@@H]1[C@@H]([NH3+])C=C(C(=O)[O-])O[C@H]1C(=O)N(CCc1ccccc1)C1CC1,0.0 +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)CC(C(=O)[O-])=C[C@H]1[N@H+]1CC[C@H](C)CC1,0.0 +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]([NH3+])CC(C(=O)[O-])=C[C@H]1OCc1ccccc1,0.0 +CCCN(CCc1cccc(O)c1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]1NC(C)=O,0.0 +CCCN(CCc1ccc(-c2ccccc2)cc1)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)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 +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]([NH+]2CCCCCCC2)C=C(C(=O)[O-])C[C@@H]1N,0.0 +CC(=O)N[C@@H]1[C@@H]([NH3+])CC(C(=O)[O-])=C[C@H]1Oc1ccccc1,0.0 +CC(=O)N[C@H]1[C@H]([NH+]2CCCCC2)C=C(C(=O)[O-])C[C@@H]1N,0.0 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+Nc1ncnc2nc(-c3ccc(C[N@H+]4CC[C@H](n5cnc6c(N)ncnc65)CC4)cc3)c(-c3ccccc3)cc12,0.0 +c1ccc(-c2cc(-c3nnn[n-]3)cnc2-c2ccc(C[NH2+]Cc3ccc(-c4csnn4)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 +Cn1nc(N)c2cc(-c3ccccc3)c(-c3ccc(C[N@H+]4CC[C@H](n5c(=O)[nH]c6ccccc65)CC4)cc3)nc21,0.0 +CSc1ncc2cc(-c3ccccc3)c(-c3ccc(C[N@H+]4CC[C@H](n5ncc6c(N)ncnc65)CC4)cc3)nc2n1,0.0 +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 +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 +c1ccc(-c2cc3cccnc3nc2-c2ccc(C[N@H+]3CC[C@H](c4cc(-c5ccccn5)[nH]n4)CC3)cc2)cc1,0.0 +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(-c3nc4cc5cn[nH]c5cc4nc3-c3ccccc3)cc2)CC1,0.0 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+C[C@H]1C[C@H](C)N1C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,0.0 +O=C(NCCCCC[NH+]1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc2c1-c1ccccc1C2=O,0.0 +O=C1CNC(=O)N1CCCCCC[N@H+]1CC[C@@H]2c3cc(F)ccc3N(c3ccc(F)cc3)[C@H]2C1,0.0 +O=c1c(CO)coc2cc(OCCC[N@H+]3CC[C@H](c4noc5cc(F)ccc54)CC3)ccc12,0.0 +O[C@]1(c2ccc(Cl)cc2)C[C@H]2CC[C@@H](C1)[N@@H+]2Cc1coc2c1ccc1ccccc12,0.0 +O=C(NCCCCCC[N@@H+]1CCc2c(c3cc(F)ccc3n2-c2ccc(F)cc2)C1)c1ccccc1,0.0 +O=C(NCCCC[NH+]1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc2c1-c1ccccc1C2=O,0.0 +CCC[N@H+](CCN1CCN(C(=O)c2cc3ccccc3s2)CC1)[C@@H]1CCc2c(O)cccc2C1,0.0 +CCC[N@H+](CCN1CCN(c2cccc3ccccc23)CC1)[C@@H]1CCc2ccc(O)cc2C1,0.0 +CCC[N@H+](CCN1CCN(C(=O)c2c[nH]c3ccccc23)CC1)[C@@H]1CCc2c(O)cccc2C1,0.0 +O=C(CCC[N@@H+]1CC[C@@H]2[C@@H](C1)c1cc(F)ccc1N2c1ccc(F)cc1)c1ccc(F)cc1,0.0 +Cc1nc2n(c(=O)c1CC[N@H+]1CC[C@H](c3noc4cc(F)ccc43)CC1)CCCC2,0.0 +CCC[N@H+](CCN1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)[C@@H]1CCc2c(O)cccc2C1,0.0 +Cc1nc(-c2cccc(C(=O)N[C@H]3CC[C@H](CC[N@@H+]4CCc5ccc(S(C)(=O)=O)cc5CC4)CC3)c2)no1,0.0 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+Cc1cc(N)[nH+]c(C[C@@H]2C[NH2+]C[C@@H]2OCC[NH2+]CCOc2cccc(F)c2)c1,0.0 +N/C(=N\c1ccc2nc(N[C@H]3CC[N@H+](CCc4c[nH]cn4)CC3)sc2c1)c1cccs1,0.0 +C[N@@H+]1CCC[C@@H]1CCNc1nc2cc(/N=C(\N)c3cccs3)ccc2s1,0.0 +N/C(=N\c1ccc2nc(NCCN3CCOCC3)sc2c1)c1cccs1,0.0 +CCCN(CCc1cccc(-c2ccccc2)c1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]1NC(C)=O,0.0 +CC[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](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(CCc1ccc(-c2ccccc2)cc1)C(=O)[C@@H]1OC(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 +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]([NH+]=C(N)N)[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(CCc1ccc(Cc2ccccc2)cc1)C(=O)[C@@H]1OC(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](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 +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]([NH+]2CCCCCCCC2)C=C(C(=O)[O-])C[C@@H]1N,0.0 +CCN(CCc1ccccc1)C(=O)[C@@H]1OC(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 +CCCN(CCCc1ccccc1)C(=O)[C@@H]1OC(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](N)[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 +CC[C@@H](CC1CCCCC1)O[C@@H]1C=C(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]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]1[C@@H]([NH3+])CC(C(=O)[O-])=C[C@H]1OCc1ccccc1,0.0 +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 +CC(=O)N[C@H]1[C@H]([N@H+](C)C2CCCCC2)C=C(C(=O)[O-])C[C@@H]1N,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]1[C@@H]([NH3+])C=C(C(=O)[O-])O[C@H]1C(=O)N(CCc1ccccc1)C1CC1,0.0 +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[C@H]1CC[N@H+]([C@@H]2C=C(C(=O)[O-])C[C@H](N)[C@H]2NC(C)=O)CC1,0.0 +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 +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](C(=O)N2[C@H](C)CC[C@H]2C)OC(C(=O)[O-])=C[C@@H]1[NH3+],0.0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(=O)[O-])=C[C@H]1[N@H+]1CC[C@H](C)CC1,0.0 +CCCCc1nnc([C@@H]2OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]2NC(C)=O)n1CCC,0.0 +CC(=O)N[C@@H]1[C@@H]([NH3+])CC(C(=O)[O-])=C[C@H]1Oc1ccccc1,0.0 +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 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+C[C@H](Cc1ccc2[nH]c(C(=O)NCc3ccccn3)cc2c1)[NH2+]C[C@H](O)c1ccc(O)c(CO)c1,0.0 +O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2cnc(CCCC3CCCC3)o2)cc1,0.0 +O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)COc2ccc(O)cc2)cc1)c1ccc2ccccc2c1,0.0 +O[C@@H](C[NH2+]CCOc1ccc(-c2csc(-c3ccccc3)n2)cc1)c1cccnc1,0.0 +O=S(=O)(Nc1ccccc1)c1ccc2c(c1)CCN2c1cccc(CCCC2CCCC2)[nH+]1,0.0 +CC(C)c1ccccc1OC[C@@H](O)C[N@H+]1CC[C@H](N2C(=O)c3cccc4cccc(c34)C2=O)CC1,0.0 +O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-n2ncc(Cc3cccc(F)c3)n2)cc1,0.0 +O=c1ccc2c([C@@H](O)C[NH2+]C3Cc4ccccc4C3)ccc([O-])c2[nH]1,0.0 +COc1cccc(CCNC(=O)c2cc3cc(C[C@@H](C)[NH2+]C[C@H](O)c4ccc(O)c(CO)c4)ccc3[nH]2)c1,0.0 +O=C(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1cccc(-c2ccccc2)c1,0.0 +CCCCCCc1nc(N2CCc3cc(S(=O)(=O)Nc4ccccc4)ccc32)no1,0.0 +Cc1onc(-c2ccccc2)c1C[NH2+]C[C@H](O)c1ccc([O-])c2[nH]c(=O)sc12,0.0 +CC(C)c1ccccc1OC[C@@H](O)C[N@H+]1CC[C@H](CN2C(=O)c3ccccc3C2=O)CC1,0.0 +O[C@H](CNc1ccc(-c2ccccc2)cc1)CON=C(C1CC1)C1CC1,0.0 +C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)[NH2+]C[C@H](O)c1cccc(OCc2ccccc2)c1,0.0 +O=CNc1cc([C@@H](O)C[NH2+]CCc2ccc(OCCc3ccccc3)cc2)ccc1O,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 +O[C@H](COc1cccc2[nH]c3ccccc3c12)C[N@H+]1CC[C@H](Cc2cccnc2)CC1,0.0 +C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)[NH2+]C[C@H](O)c1cccc(NCc2ccccc2)c1,0.0 +O=C1c2cccc3cccc(c23)C(=O)N1C[C@H]1CC[N@H+](C[C@@H](O)COc2cccc3[nH]ccc23)CC1,0.0 +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](Cc1c[nH]c2c(OCc3ccccc3)cccc12)[NH2+]C[C@H](O)c1cccc([N-]S(=O)(=O)c2cccs2)c1,0.0 +C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)[NH2+]C[C@H](O)c1cccc(NC/C=C/c2ccccc2)c1,0.0 +O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(CCCC3CCCCC3)n2)cc1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnc(-c4ccccc4)cc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +c1ccc2c(C[C@@H](COc3cncc(-c4ccc5nonc5c4)c3)Nc3ccc4nonc4c3)c[nH]c2c1,0.0 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+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[C@@H](CCc1ccccc1)O[C@@H]1C=C(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(C)=O,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 +CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]1NC(=O)C1CC1,0.0 +CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]1NC(=O)CC,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[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)N1CCCC[C@H]1C)[C@H]1C[C@@H](C(=O)[O-])C[C@@H]1[NH+]=C(N)N,0.0 +CCCN(CCCc1ccccc1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]1NC(C)=O,0.0 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+C[NH2+]C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C3CC3)ccc1N[C@H]2c1ccccc1,0.0 +CCc1ccc2[nH]c3c(c2c1)CCN(C(=O)CC[NH3+])[C@@H]3c1cccc(O)c1,0.0 +C[NH2+]C[C@H]1CC[C@@H]2[C@H](O1)c1cc(Br)cc(F)c1N[C@H]2c1ccccc1,0.0 +CC(=O)N1CCc2c([nH]c3ccc(C)cc23)[C@H]1c1c[nH]c2ccccc12,0.0 +CCNC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCCC[NH2+]Cc1ccccc1)c1ccccc1,0.0 +CC(C)(C)[C@H](O)C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1cccc(O)c1,0.0 +CCNC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCCCNC(=O)c1c[nH]cn1)c1ccccc1,0.0 +CC(=O)C1=NN(c2cc(F)ccc2F)C[C@@]1(CCC[NH+]1CCCC1)c1ccccc1,0.0 +Cc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1ccc(N)cc1)[C@@H]3c1cccc(O)c1,0.0 +CC(=O)C1=NN(c2cc(F)ccc2F)C[C@@]1(CCCN1CCOCC1)c1ccccc1,0.0 +CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc([C@H]4CC[N@H+](C)CC4)cc3)ncc2c1=O,0.0 +C[NH+]1CCN(c2ccc(Nc3ncc4c(=O)c(C(N)=O)cn(-c5ccc6c(c5)CCC6)c4n3)cc2)CC1,0.0 +C[NH+]1CCN(Cc2ccc(Nc3ncc4c(=O)c(C(N)=O)cn(-c5ccc6c(c5)CCC6)c4n3)cc2)CC1,0.0 +Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1,0.0 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+Nc1cccc(-c2ccc(OCC[NH+]3CCCC3)c3c2CCC3)[nH+]1,0.0 +Cc1cc(N)[nH+]c(C[C@H]2C[NH2+]C[C@H]2NCC[NH2+]Cc2ccc(Cl)cc2)c1,0.0 +CCCN(CCc1cccc(-c2ccccc2)c1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]1NC(C)=O,0.0 +CCCN(CCc1ccc(Cc2ccccc2)cc1)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]1OCCCc1ccc(-c2ccccc2)cc1,0.0 +CCCN(CCc1ccc(-c2ccccc2)cc1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]1NC(C)=O,0.0 +CC(=O)N[C@@H]1[C@@H]([NH3+])CC(C(=O)[O-])=C[C@H]1OCc1ccccc1,0.0 +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 +CC(=O)N[C@H]1[C@H]([NH+]2CCCCCC2)C=C(C(=O)[O-])C[C@@H]1N,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]([NH+]=C(N)N)[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 +CC(=O)N[C@@H]1[C@@H]([NH3+])CC(C(=O)[O-])=C[C@H]1Oc1ccccc1,0.0 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+C=C(C)c1ccc2c(c1)c(-c1ccc(OCC[NH+]3CCCCC3)cc1)cc1cc(O)cc(C)c12,0.0 +CCc1ccc2c(c1)[C@@H](c1ccc(OCC[NH+]3CCCCC3)cc1)Cc1cc(O)cc(C)c1-2,0.0 +O=C(c1ccc(OCC[NH+]2CCCCC2)cc1)c1c2ccc(O)cc2sc1[C@H]1CC[C@H](O)CC1,0.0 +Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCC[N@@H+]3C[C@@H]4C[C@H]5C[C@@H](C4)C[C@@H]3C5)cc2)cc1,0.0 +Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(C3CC[NH2+]CC3)cc2)cc1,0.0 +O=C1c2ccccc2C(=O)C12C(c1ccc(O)cc1)=Cc1cc(O)ccc12,0.0 +Oc1ccc2cc(-c3noc4cc(O)ccc34)ccc2c1,0.0 +Oc1cccc(N2CCc3cc(O)ccc3[C@@H]2c2ccc(N3CC[NH+](C4CCCCC4)CC3)cc2)c1,0.0 +O=C(c1ccc(N2CCN(c3ccccc3)CC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12,0.0 +O=C(c1ccc(CCC[NH+]2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12,0.0 +Nc1noc2ccc(N3N=C(C(F)(F)F)[C@@H]4CCN(c5ccc(-c6ccccc6C[N@@H+]6CC[C@@H](O)C6)cc5)C(=O)[C@@H]43)cc12,0.0 +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(-c5ccccc5CN5CCOCC5)cc3)CC4)cc12,0.0 +Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4C[n+]4ccccc4)cc3F)cc12,0.0 +C[NH+](C)Cc1ccccc1-c1ccc(N2CCCc3c(C(F)(F)F)nn(-c4ccc5onc(N)c5c4)c3C2=O)cc1,0.0 +Nc1noc2ccc(-n3nc(C(F)(F)F)c4c3C(=O)N(c3ccc(-c5ccccc5CN5CC[NH2+]CC5)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)cc3C(=O)Nc3ccc(-c4ccccc4C[NH+]4CCCCC4)cc3F)cc12,0.0 +C[NH+]1CCN(Cc2ccccc2-c2ccc(NC(=O)c3cc(C(F)(F)F)nn3-c3ccc4onc(N)c4c3)c(F)c2)CC1,0.0 +CS(=O)(=O)c1ccccc1-c1ccc2c(c1)CCN2C(=O)c1cc(C(N)=O)nn1-c1ccc2onc(N)c2c1,0.0 +NC(=O)c1nn(-c2ccc3onc(N)c3c2)c2c(F)c(-c3ccc(N4CCCCC4=O)cc3F)ccc12,0.0 +Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4C[NH+]4CCCC4)cc3F)cc12,0.0 +NC(=O)c1cc(C(=O)N2CCc3cc(-c4ccccc4C[NH+]4CCCC4)ccc32)n(-c2ccc3onc(N)c3c2)n1,0.0 +CS(=O)(=O)c1ccccc1-c1ccc(CC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1,0.0 +C[NH+](C)Cc1ccccc1-c1ccc(-c2ccc3c(C(N)=O)nn(-c4ccc5onc(N)c5c4)c3c2F)c(F)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 +CN1CC[NH+]=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)C[C@@H]2CC(=O)N2CCC2)cc1,0.0 +NC(=[NH2+])c1cccc(Oc2ccc3c4ccccc4n(Cc4ccc5ccc(C(N)=[NH2+])cc5c4)c3c2)c1,0.0 +C[NH+](C)Cc1n[nH]cc1-c1ccc(-c2ccc3c(C(N)=O)nn(-c4ccc5onc(N)c5c4)c3c2F)c(F)c1,0.0 +C[NH+](C)Cc1cnccc1-c1ccc(-c2ccc3c(C(N)=O)nn(-c4ccc5onc(N)c5c4)c3c2F)c(F)c1,0.0 +Cc1nn(-c2ccc3onc(N)c3c2)c2c(=O)n(-c3ccc(-c4ccccc4C[N@@H+]4CC[C@@H](O)C4)cc3)c(C)nc12,0.0 +CCc1nc2cc(OC3CCN(C(C)=[NH2+])CC3)ccc2n1Cc1cccc(-c2cccc(C(N)=[NH2+])c2)c1,0.0 +C[NH+](C)Cc1ncccc1-c1ccc(-c2ccc3c(C(N)=O)nn(-c4ccc5onc(N)c5c4)c3c2F)c(F)c1,0.0 +CC(=[NH2+])N1CCC(Oc2ccc3c4ccccc4n(Cc4ccc5ccc(C(N)=[NH2+])cc5c4)c3c2)CC1,0.0 +NC(=[NH2+])c1ccc2ccn([C@H](Cc3ccccc3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3F)c2c1,0.0 +O=C(N[C@H]1CCCC[C@H]1NC(=O)c1ccc2c(Cl)c[nH]c2c1)c1ccc(-n2ccccc2=O)cc1,0.0 +NC(=[NH2+])c1cccc(C2=NO[C@@](Cc3ccccc3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C2)c1,0.0 +Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4Cn4ccnc4)cc3F)cc12,0.0 +Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-n4ccnc4C[NH+]4CCCC4)cc3F)cc12,0.0 +C[NH+](C)Cc1nccn1-c1ccc2c(c1)CCN2C(=O)c1cc(C(N)=O)nn1-c1ccc2onc(N)c2c1,0.0 +Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccncc4S(N)(=O)=O)cc3F)cc12,0.0 +O=C(N[C@H]1CCCC[C@H]1NC(=O)c1ccc2c(Cl)c[nH]c2c1)c1ccc(N2CCCCC2=O)cc1,0.0 +C[NH+](C)Cc1ccccc1-c1ccc(N2CC=Cc3c(C(F)(F)F)nn(-c4ccc5onc(N)c5c4)c3C2=O)cc1,0.0 +NC(=[NH2+])c1cccc(-c2ncccc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1,0.0 +C[NH+](C)Cc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4ccc5onc(N)c5c4)c3C2=O)cc1,0.0 +O=C(N[C@H]1CCC[C@H]1NC(=O)c1ccc2c(c1)N=C[C@@H]2Cl)c1ccc(-n2ccccc2=O)cc1,0.0 +NC(=[NH2+])c1ccc2ccc(CN(CCc3ccc(F)cc3)C(=O)c3cccc4ccccc34)cc2c1,0.0 +Nc1[nH+]ccc2[nH]c(-c3cc(C(=O)[O-])cc(-c4cccc(CNC(=O)[C@@H](O)Cc5ccccc5)c4)c3O)cc12,0.0 +NC(=[NH2+])c1ccc2ccc(CN(CCc3ccccn3)C(=O)c3cccc4ccccc34)cc2c1,0.0 +NC(=O)NCc1cccc(-c2cccc(-c3cc4c[nH+]ccc4[nH]3)c2O)c1,0.0 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+C[NH+]1CCN(CCOc2ccc(-c3cccc(N)[nH+]3)c3ccccc23)CC1,0.0 +C[NH+]1CCN(CCOc2ccc(-c3cccc(N)[nH+]3)c3c2CCCC3)CC1,0.0 +Nc1cccc(-c2ccc(OCC[NH+]3CCCC3)c3ccccc23)[nH+]1,0.0 +Cc1noc(C)c1C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c1cccc(Cl)c1,0.0 +C[N@@H+]1CC[C@@H](Oc2ccc(-c3cccc(N)[nH+]3)c3ccccc23)C1,0.0 +N/C(=N\c1ccc2nc(N[C@H]3CC[N@H+](Cc4ccccc4)CC3)sc2c1)c1cccs1,0.0 +N/C(=N\c1ccc2sc(N[C@H]3CC[N@H+](Cc4ccccc4)CC3)nc2c1)c1cccs1,0.0 +O=C(c1c[nH]cn1)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1cccc(Cl)c1,0.0 +[NH2+]=C1Nc2cc(CCC[NH2+]Cc3cccc(Cl)c3)ccc2[C@H]2CCC[C@@H]12,0.0 +Nc1cccc(-c2ccc(OCC[NH+]3CCCC3)c3c2CCC3)[nH+]1,0.0 +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)c2c1CCCCC2,0.0 +C[NH+](C)CCOc1ccc(-c2cccc(N)[nH+]2)c2ccccc12,0.0 +C[NH+](C)CCOc1ccc(-c2cccc(N)[nH+]2)c2c1CCCC2,0.0 +N/C(=N\c1ccc2nc(N[C@H]3CC[N@H+](CCc4c[nH]cn4)CC3)sc2c1)c1cccs1,0.0 +C[NH+](C)CCOc1ccc(-c2cccc(N)[nH+]2)c2c1CCC2,0.0 +CN(Cc1cc(Cl)ccc1C#N)[C@H]1CC[N@H+](CCc2ccccc2)CC1,0.0 +Cc1cc(N)[nH+]c(C[C@H]2C[NH2+]C[C@H]2NCCOCCc2cccc(F)c2)c1,0.0 +N/C(=N\c1ccc2nc(NCCN3CCOCC3)sc2c1)c1cccs1,0.0 +Cc1cc(C[C@H]2C[NH2+]C[C@H]2NCC[NH2+]CCc2cccc(F)c2)cc(N)[nH+]1,0.0 +CC(=O)N[C@@H]1[C@@H]([NH3+])CC(C(=O)[O-])=C[C@H]1OCCCc1ccc(-c2ccccc2)cc1,0.0 +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(CCc1ccc(-c2ccccc2)cc1)C(=O)[C@@H]1OC(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]([NH+]=C(N)N)[C@H]1NC(C)=O,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](C(=O)N1CCCCC1)[C@H]1C[C@@H](C(=O)[O-])C[C@@H]1[NH+]=C(N)N,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 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+O=C([O-])c1cccc(Oc2ccc3c(c2)C[C@@H]([NH2+]C[C@H](O)c2cccc(Cl)c2)CCC3)c1,0.0 +C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)[NH2+]C[C@H](O)c1cccc(NC(=O)c2ccccc2)c1,0.0 +NS(=O)(=O)c1cc(S(=O)(=O)NCC[NH2+]C[C@H](O)COc2cccc3c2SCC(=O)N3)ccc1Cl,0.0 +C[C@@H]([NH2+]C[C@H](O)c1ccc([O-])c2[nH]c(=O)sc12)c1ccc2ccccc2c1,0.0 +CS(=O)(=O)/N=C(\[O-])c1ccc(-c2ccc(CC[NH2+]C[C@H](O)c3ccccc3)cc2)cc1NC1CCCCC1,0.0 +C=CCc1ccccc1OC[C@@H](O)C[N@H+]1CC[C@H](CN2C(=O)c3cccc4cccc(c34)C2=O)CC1,0.0 +C[C@H](Cc1c[nH]c2c(OCC(=O)N(C)C)cccc12)[NH2+]C[C@H](O)c1cccc([N-]S(=O)(=O)c2cccs2)c1,0.0 +CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+]C2CCN(c3ccc(C(=O)N4CCC[C@H]4C(=O)[O-])cc3)CC2)ccc1O,0.0 +O=C(Nc1ccc(S(=O)(=O)Nc2ccc(CC[NH2+]C[C@H](O)COc3ccc(O)cc3)cc2)cc1)NC1CCCCC1,0.0 +O=C([O-])c1cccc(Oc2ccc3c(c2)C[C@@H]([NH2+]C[C@H](O)c2ccc(Cl)nc2)CC3)c1,0.0 +O=C(NCc1ccc(F)cc1)N1CCC(Nc2ccc(CC[NH2+]C[C@H](O)COc3ccc(O)cc3)cc2)CC1,0.0 +CS(=O)(=O)/N=C(\[O-])c1ccc(-c2ccc(CC[NH2+]C[C@H](O)c3ccccc3)cc2)cc1OC1CCCCCC1,0.0 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+O=C(c1ccccc1)[C@H]1CC[N@H+](C[C@@H](O)COc2cccc3[nH]c4ccccc4c23)CC1,0.0 +O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)COc2ccc(O)cc2)cc1)c1ccc2ccccc2c1,0.0 +C[NH+]1CCN(CC(=O)NCCCC(=O)Nc2ccc(CC(C)(C)[NH2+]C[C@@H](O)c3ccc(O)c4c3OCC(=O)N4)cc2)CC1,0.0 +CC(C)(Cc1ccc(N=[N+]=[N-])cc1)[NH2+]C[C@@H](O)COc1ccc(I)c2[nH]c3ccccc3c12,0.0 +COc1ccc(C[C@H]2CC[N@H+](C[C@@H](O)COc3cccc4[nH]c5ccccc5c34)CC2)cc1,0.0 +O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2coc(Cc3ccc(F)c(F)c3)n2)cc1,0.0 +CC(C)S(=O)(=O)Oc1cccc2c(C[C@@H](C)[NH2+]C[C@H](O)c3cccc([N-]S(=O)(=O)c4cccs4)c3)c[nH]c12,0.0 +OCCCC[NH+]1CCN([C@@H]2C[C@@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1,0.0 +O=C(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1cccc(-c2ccccc2)c1,0.0 +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=S(=O)(Nc1ccccc1)c1ccc2c(c1)CCN2c1noc(CCCC2CCCC2)n1,0.0 +C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)[NH2+]C[C@H](O)c1cccc(NC(=O)c2ccccc2)c1,0.0 +C[C@@H]([NH2+]C[C@H](O)c1ccc([O-])c2[nH]c(=O)sc12)c1ccc2ccccc2c1,0.0 +O=C(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1cccc(CCc2ccccc2)c1,0.0 +Cc1onc(-c2ccccc2)c1C[NH2+]C[C@H](O)c1ccc([O-])c2[nH]c(=O)sc12,0.0 +CC(C)(Cc1ccc(Oc2ccc(C(N)=O)cn2)cc1)[NH2+]C[C@H](O)COc1cccc2c1C1(CC1)C(=O)N2,0.0 +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 +CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+]C2CCN(c3ccc(C(=O)N4CCC[C@H]4C(=O)[O-])cc3)CC2)ccc1O,0.0 +C[C@H](Cc1ccc2[nH]c(C(=O)NCC3CCC3)cc2c1)[NH2+]C[C@H](O)c1ccc(O)c(CO)c1,0.0 +CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+]C2CCN(c3ccc(C(=O)N[C@@H](Cc4ccccc4)C(=O)[O-])cc3)CC2)ccc1O,0.0 +O=S(=O)(Nc1ccccc1)c1ccc2c(c1)CCN2c1nc(CCCC2CCCC2)cs1,0.0 +C[C@H](Cc1ccc(Oc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)cc1)[NH2+]C[C@@H](O)c1cc(O)cc(O)c1,0.0 +COc1ccccc1CNC(=O)c1cc2cc(C[C@@H](C)[NH2+]C[C@H](O)c3ccc(O)c(CO)c3)ccc2[nH]1,0.0 +C[C@H](Cc1ccc2[nH]c(C(=O)NCc3ccccn3)cc2c1)[NH2+]C[C@H](O)c1ccc(O)c(CO)c1,0.0 +COc1cccc(CCNC(=O)c2cc3cc(C[C@@H](C)[NH2+]C[C@H](O)c4ccc(O)c(CO)c4)ccc3[nH]2)c1,0.0 +O=c1[nH]c2c([O-])ccc([C@@H](O)C[NH2+][C@@H]3CCCC[C@H]3OCc3ccccc3)c2s1,0.0 +C[C@H](Cc1cccc2ccccc12)[NH2+]C[C@H](O)c1cc(O)cc(O)c1,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4cc5nc[nH]c5cc4nc3-c3ccccc3)cc2)CC1,0.0 +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(-c3nc4cc(-n5cnnn5)ccc4nc3-c3ccccc3)cc2)CC1,0.0 +Cn1nnc(-c2ccc3nc(-c4ccccc4)c(-c4ccc(C[N@H+]5CC[C@H](n6c(=O)[nH]c7ccccc76)CC5)cc4)nc3c2)n1,0.0 +O=c1[nH]nc2c3cc(-c4ccccc4)c(-c4ccc(C[N@H+]5CC[C@H](c6n[nH]c(-c7ccccn7)n6)CC5)cc4)nc3ccn12,0.0 +Nc1nnc2c3cc(-c4ccccc4)c(-c4ccc(C[N@H+]5CC[C@H](n6cnc(-c7ccccn7)c6)CC5)cc4)nc3ccn12,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4cc5cn[nH]c5cc4nc3-c3ccccc3)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 +O=C([O-])c1ccc2nc(-c3ccccc3)c(-c3ccc(C[N@H+]4CC[C@H](n5c(=O)[nH]c6ccccc65)CC4)cc3)nc2c1,0.0 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4ccc5c(c4)OC(F)(F)C(F)(F)O5)c3)cc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2c[nH]c4ccccc24)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +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 +c1ccc(-c2cc([C@H]3CC[N@H+](Cc4ccc(-c5nc6ncccc6cc5-c5ccccc5)cc4)CC3)n[nH]2)cc1,0.0 +Nc1ncnc2nc(-c3ccc(C[N@H+]4CC[C@H](n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)cc12,0.0 +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 +O=c1ccc(-c2cc([C@H]3CC[N@H+](Cc4ccc(-c5nc6ncccc6cc5-c5ccccc5)cc4)CC3)n[nH]2)c[nH]1,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3ncc(-c4nnn[n-]4)cc3-c3ccccc3)cc2)CC1,0.0 +c1ccc(-c2cc3cccnc3nc2-c2ccc(C[N@H+]3CC[C@H](c4cc(-c5ccncc5)[nH]n4)CC3)cc2)cc1,0.0 +O=C1NCCc2nc(-c3ccc(C[N@H+]4CC[C@H](c5n[nH]c(-c6ccccn6)n5)CC4)cc3)c(-c3ccccc3)cc21,0.0 +O=C1Cc2ccc(N[C@H](COc3cncc(-c4ccc5c(n4)NC(=O)C5)c3)Cc3c[nH]c4ccccc34)nc2N1,0.0 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4cccc5c4OC(F)(F)O5)c3)cc12,0.0 +c1ccc(-c2nc3ccccc3nc2-c2ccc(C[N@H+]3CC[C@H](c4cc(-c5ccncc5)[nH]n4)CC3)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](c4cc(-c5ccccn5)[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 +O=c1[nH]ccc2nc(-c3ccc(C[N@H+]4CC[C@H](c5n[nH]c(-c6cnccn6)n5)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=C1Nc2ccc(N[C@H](COc3cncc(-c4ccc5c(c4)C(=O)C(=O)N5)c3)Cc3c[nH]c4ccccc34)cc2C1=O,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](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 +c1ccc(-c2cc3ncccc3nc2-c2ccc(C[N@H+]3CC[C@H](c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1,0.0 +CSc1ncc2cc(-c3ccccc3)c(-c3ccc(C[N@H+]4CC[C@H](c5n[nH]c(-c6ccccn6)n5)CC4)cc3)nc2n1,0.0 +c1ccc2c(C[C@@H](COc3cncc(-c4ccc5nonc5c4)c3)Nc3ccc4nonc4c3)c[nH]c2c1,0.0 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4cccc(OCC5CC[NH2+]CC5)c4)c3)cc12,0.0 +c1ccc(-c2cc3cnccc3nc2-c2ccc(C[N@H+]3CC[C@H](c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1,0.0 +Nc1ncnc2nc(-c3ccc(C[N@H+]4CC[C@H](n5cnc6c(N)ncnc65)CC4)cc3)c(-c3ccccc3)cc12,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4ccccc4cc3-c3ccccc3)cc2)CC1,0.0 +CC(C)(Cc1[nH]cc[nH+]1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4cnc5ccccc5c4)c3)cc12,0.0 +CC(C)(Cc1cc[nH]c1)[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](c2ccccc2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +Cn1nnnc1-c1cnc(-c2ccc(C[N@H+]3CC[C@H](n4c(=O)[nH]c5ccccc54)CC3)cc2)c(-c2ccccc2)c1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnc(C#Cc4ccccc4)cc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4cc(-c5nnn[n-]5)ccc4nc3-c3ccccc3)cc2)CC1,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4cc5nc[nH]c5cc4nc3-c3ccccc3)cc2)CC1,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4ccc(-c5nnn[n-]5)cc4nc3-c3ccccc3)cc2)CC1,0.0 +Cn1nnc(-c2ccc3nc(-c4ccccc4)c(-c4ccc(C[N@H+]5CC[C@H](n6c(=O)[nH]c7ccccc76)CC5)cc4)nc3c2)n1,0.0 +O=c1[nH]nc2c3cc(-c4ccccc4)c(-c4ccc(C[N@H+]5CC[C@H](c6n[nH]c(-c7ccccn7)n6)CC5)cc4)nc3ccn12,0.0 +Nc1nnc2c3cc(-c4ccccc4)c(-c4ccc(C[N@H+]5CC[C@H](n6cnc(-c7ccccn7)c6)CC5)cc4)nc3ccn12,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4cc5cn[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 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+C[N@@H+]1CCC[C@@H]1CCN(Cc1ccc2ccc(C(N)=[NH2+])cc2c1)C(=O)c1cccc2ccccc12,0.0 +O=C(NCCc1cccs1)NCc1cccc(-c2cccc(-c3cc4c[nH+]ccc4[nH]3)c2O)c1,0.0 +NC(=O)NCc1cccc(-c2cccc(-c3cc4c[nH+]ccc4[nH]3)c2O)c1,0.0 +NC(=[NH2+])c1ccc2ccc(CN(CCc3c[nH]c[nH+]3)C(=O)c3cccc4ccccc34)cc2c1,0.0 +NC(=[NH2+])c1ccc2[nH]c(-c3cc(-c4nnn[n-]4)cc(-c4cccc([N+](=O)[O-])c4)c3O)cc2c1,0.0 +C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(N)=[NH2+])cc1)c1ccc(C(=O)Nc2cccc(Oc3ccccc3)c2)cc1,0.0 +NC(=[NH2+])c1ccc2[nH]c(-c3cc(CC(=O)[O-])cc(-c4cccc([N+](=O)[O-])c4)c3O)cc2c1,0.0 +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 +CC(C)CCN(Cc1ccc2ccc(C(N)=[NH2+])cc2c1)C(=O)c1cccc2ccccc12,0.0 +COc1ccc(CCN(Cc2ccc3ccc(C(N)=[NH2+])cc3c2)C(=O)c2cccc3ccccc23)cc1OC,0.0 +NC(=[NH2+])c1ccc2ccc(CN(CCc3ccccn3)C(=O)c3cccc4ccccc34)cc2c1,0.0 +NC(=[NH2+])c1ccc(CNC(=O)Cc2c(-c3cccc(N)c3)ccc(NCc3ccccc3)c2F)cc1,0.0 +NC(=[NH2+])c1ccc2ccc(CN(CCCN3CCOCC3)C(=O)c3cccc4ccccc34)cc2c1,0.0 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+[NH2+]=C1Nc2cc(C[NH2+]Cc3cccc(Cl)c3)ccc2[C@H]2CCC[C@@H]12,0.0 +Nc1cccc(-c2ccc(OCC[NH+]3CCCC3)c3c2CCCC3)[nH+]1,0.0 +Nc1cccc(-c2ccc(OCC[NH+]3CCCC3)c3ccccc23)[nH+]1,0.0 +Cc1ncsc1C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c1cccc(Cl)c1,0.0 +C[NH+](C)CCOc1ccc(-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 +C[NH+](C)CCOc1ccc(-c2cccc(N)[nH+]2)c2c1CCCC2,0.0 +Cc1noc(C)c1C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c1cccc(Cl)c1,0.0 +C[NH+](C)CCOc1ccc(-c2cccc(N)[nH+]2)c2c1CCCCC2,0.0 +CN(Cc1cc(Cl)ccc1C#N)[C@H]1CC[N@H+](CCc2ccccc2)CC1,0.0 +C[NH+](C)CCOc1ccc(-c2cccc(N)[nH+]2)c2c1CCC2,0.0 +C[NH+](C)[C@@H]1CCCC[C@@H]1Oc1ccc(-c2cccc(N)[nH+]2)c2ccccc12,0.0 +C[N@@H+]1CCC[C@@H]1CCNc1nc2cc(/N=C(\N)c3cccs3)ccc2s1,0.0 +Cn1cncc1C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c1cccc(Cl)c1,0.0 +Cc1cc(N)[nH+]c(C[C@H]2C[NH2+]C[C@H]2NCCOCCc2cccc(F)c2)c1,0.0 +N/C(=N\c1ccc2nc(NCCN3CCOCC3)sc2c1)c1cccs1,0.0 +O=C(c1c[nH]cn1)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1cccc(Cl)c1,0.0 +Cc1cc(N)[nH+]c(C[C@@H]2C[NH2+]C[C@@H]2OCC[NH2+]CCOc2cccc(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 +CCCN(CCc1cccc(-c2ccccc2)c1)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 +CC(=O)N[C@@H]1[C@@H]([NH3+])CC(C(=O)[O-])=C[C@H]1OCCCc1ccc(-c2ccccc2)cc1,0.0 +CCCN(CCc1ccc(-c2ccccc2)cc1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]1NC(C)=O,0.0 +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 +CC(=O)N[C@H]1[C@H]([NH+]2CCCCCCCC2)C=C(C(=O)[O-])C[C@@H]1N,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 +CC(=O)N[C@H]1[C@@H](C(=O)N2[C@H](C)CC[C@H]2C)OC(C(=O)[O-])=C[C@@H]1[NH3+],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](N)[C@H]1NC(C)=O,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 +CCCN(CCCc1ccccc1)C(=O)[C@@H]1OC(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 +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[C@H](CCc1ccccc1)O[C@@H]1C=C(C(=O)[O-])C[C@H]([NH3+])[C@H]1NC(C)=O,0.0 +CC[C@H]1CC[N@H+]([C@@H]2C=C(C(=O)[O-])C[C@H](N)[C@H]2NC(C)=O)CC1,0.0 +CCCN(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(CCc1ccccc1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]1NC(=O)CC,0.0 +CC(=O)N[C@H]1[C@H]([N@@H+]2[C@@H]3CCC[C@H]2CC3)C=C(C(=O)[O-])C[C@@H]1N,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 +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(=O)N[C@H]1[C@H]([NH+]2CCCCCC2)C=C(C(=O)[O-])C[C@@H]1N,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(CCc1ccccc1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]1NC(=O)C1CC1,0.0 +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 +CCN(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]1[C@H](N2CCCCC[C@@H]2CO)C=C(C(=O)[O-])C[C@@H]1[NH3+],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 +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](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]1OCc1ccccc1,0.0 +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 +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[C@@H]1CC[C@H](CC)N1C(=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 +CC(=O)N[C@H]1[C@H]([NH+]2CCCCC2)C=C(C(=O)[O-])C[C@@H]1N,0.0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(=O)[O-])=C[C@H]1[N@H+]1CC[C@H](C)CC1,0.0 +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 +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 +CC(=O)N[C@@H]1[C@@H]([NH3+])CC(C(=O)[O-])=C[C@H]1OC1CCCC1,0.0 +CC(=O)N[C@H]1[C@H]([NH+]2CCCCCCC2)C=C(C(=O)[O-])C[C@@H]1N,0.0 +CCC1(CC)C[NH+]([C@@H]2C=C(C(=O)[O-])C[C@H](N)[C@H]2NC(C)=O)C1,0.0 +Cc1c(C(=O)C(N)=O)c2c(OC/C([O-])=N/S(=O)(=O)c3ccccc3)cc3c(c2n1Cc1ccccc1)CCCC3,0.0 +COc1ccc2c(c1)c(CC(=O)NN)c(C)n2Cc1ccccc1-c1ccccc1,0.0 +Cc1c(CC(N)=O)c2cc(OCCC[P@@](=O)([O-])O)ccc2n1Cc1ccccc1-c1ccccc1,0.0 +Cc1c(C(=O)C(N)=O)c2c(OCC(=O)[O-])cccc2n1Cc1cccc2ccccc12,0.0 +CCc1c(C(=O)C(N)=O)c2c(OCC(=O)[O-])cccn2c1Cc1ccccc1-c1ccccc1,0.0 +Cc1c(CC(N)=O)c2c(OCC(=O)[O-])cccc2n1Cc1ccccc1-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 +CCc1c(C(=O)C(N)=O)c2c(OC/C([O-])=N/S(=O)(=O)c3ccccc3)cc3ccccc3c2n1Cc1ccccc1,0.0 +COc1ccc2c(c1)c(CC(=O)NN)c(C)n2Cc1cccc(OCc2ccccc2)c1,0.0 +Cc1c(C(=O)C(N)=O)c2c(OCC(=O)[O-])cccc2n1Cc1ccccc1-c1ccccc1,0.0 +CCc1c(C(=O)C(N)=O)c2c(OCC(C)=O)cccn2c1Cc1ccccc1-c1ccccc1,0.0 +CCc1c(C(=O)C(N)=O)c2c(OC/C([O-])=N/S(=O)(=O)c3ccccc3)cccc2n1Cc1ccccc1,0.0 +Cc1c(C(=O)C(N)=O)c2c(OCC(=O)[O-])cc3ccccc3c2n1CC1CCCCC1,0.0 +CCc1c(CC(N)=O)c2cc(OCCC[P@@](=O)([O-])O)c(C)cc2n1Cc1ccccc1,0.0 +Cc1c(C(=O)C(N)=O)c2c(OCCCC(=O)[O-])cccc2n1Cc1ccccc1-c1ccccc1,0.0 +Cc1c(C(=O)C(N)=O)c2c(O[C@H](C)C(=O)[O-])cccc2n1Cc1ccccc1,0.0 +COC(=O)COc1cc2c(c3c1c(C(=O)C(N)=O)c(C)n3Cc1cccc(F)c1)CCC2,0.0 +Cc1c(C(=O)C(N)=O)c2c(OCC(=O)[O-])cccc2n1Cc1ccc(-c2ccccc2)cc1,0.0 +Cc1c(C(=O)C(N)=O)c2c(OCC(=O)[O-])cc3c(c2n1Cc1ccccc1)CCCC3,0.0 +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-])cc3c(c2n1Cc1ccccc1F)CCC3,0.0 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+Cc1c[nH]c2ncnc(N3CC[C@H](NC(=O)Nc4ccccc4)C3)c12,0.0 +CCn1c(-c2nonc2N)nc2cncc(C(=O)N[C@@H]3CCC[NH2+]C3)c21,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)CC(=O)N3)c1)Cc1ccccc1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnccc3c2)c1)Cc1cnc2ccccc2c1,0.0 +[NH3+][C@H](COc1cncc(-c2ccncc2)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnccc3c2)c1)Cc1ccc2ccccc2c1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnccc3c2)c1)Cc1ccccc1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3nnccc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](CNc1cncc(/C=C/c2ccncc2)c1)Cc1c[nH]c2ccccc12,0.0 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4ccc5c(c4)OCO5)c3)cc12,0.0 +Cc1n[nH]c2ccc(-c3cncc(SC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc12,0.0 +[NH3+][C@H](COc1cncc(/C=C/c2ccncc2)c1)Cc1c[nH]c2ccccc12,0.0 +CCn1c(-c2nonc2N)nc2cncc(CNC3CC[NH2+]CC3)c21,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)C(=O)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CC[C@@H]([NH3+])C3)c21,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3[nH]c(=O)oc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](CNc1ncc(-c2ccc3cn[nH]c3c2)s1)Cc1ccc(C(F)(F)F)cc1,0.0 +[NH3+][C@H](COc1cncc(/C=C/c2ccncc2)c1)Cc1ccc2ccccc2c1,0.0 +Cc1n[nH]c2ccc(-c3cncc(OCC[C@@H]([NH3+])Cc4ccccc4)c3)cc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3ncccc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])c4ccccc4)c3)cc12,0.0 +[NH3+][C@H](CNc1cncc(Oc2cccc3cnccc23)c1)Cc1c[nH]c2ccccc12,0.0 +Cc1c[nH]c2ncnc(N3CC[C@@]([NH3+])(CNC=O)C3)c12,0.0 +[NH3+][C@H](COc1cnc2ccc(-c3ccncc3)cc2c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(CCc2ccncc2)c1)Cc1c[nH]c2ccccc12,0.0 +Cc1n[nH]c2cnc(-c3cncc(OC[C@@H]([NH3+])Cc4cccc(C(F)(F)F)c4)c3)cc12,0.0 +[NH3+]C[C@H](NCc1ccc(-c2ccnc3[nH]ccc23)s1)c1ccccc1,0.0 +[NH3+][C@H](CNc1cncc(Nc2cccc3cnccc23)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+]C1(c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1,0.0 +[NH3+]CC1(c2ccc(Cl)cc2)CCN(c2ccnc3[nH]ccc23)CC1,0.0 +[NH3+]C1(c2ccc(Cl)cc2)CCN(c2ncnc3[nH]cnc23)CC1,0.0 +[NH3+]C1(Cc2ccc(Cl)cc2)CCN(c2ccnc3[nH]ccc23)CC1,0.0 +[NH3+][C@H](Cc1ccccc1)c1ccc(-c2ncnc3nc[nH]c23)cc1,0.0 +C/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1cc(CNC(=O)CC[NH+]2CCCCC2)c[nH]1,0.0 +NC(=O)Nc1ccc2c(c1)/C(=C/c1cc(C(=O)NCCc3ccncc3)c[nH]1)C(=O)N2,0.0 +NC(=O)Nc1ccc2c(c1)/C(=C/c1cc(C(=O)NCC[NH+]3CCCCC3)c[nH]1)C(=O)N2,0.0 +NC(=O)Nc1ccc2c(c1)/C(=C/c1cc(C(=O)NCCN3CCOCC3)c[nH]1)C(=O)N2,0.0 +NC(=O)Nc1ccc2c(c1)/C(=C/c1cc(C(=O)NCCc3c[nH+]c[nH]3)c[nH]1)C(=O)N2,0.0 +[NH3+]C[C@H](c1ccc(Cl)cc1)c1ccc(-c2cn[nH]c2)cc1,0.0 +[NH3+][C@H](COc1cncc(/C=C/c2ccncc2)c1)Cc1c[nH]c2ccccc12,0.0 +CCn1c(-c2nonc2N)nc2cncc(CNC3CC[NH2+]CC3)c21,0.0 +[NH3+]CC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1,0.0 +C/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1cc(CNC(=O)C[NH3+])c[nH]1,0.0 +[NH3+]C1(Cc2ccc(Cl)cc2Cl)CCN(c2ncnc3nc([O-])[nH]c23)CC1,0.0 +C#Cc1ncc(OC[C@@H]([NH3+])Cc2c[nH]c3ccccc23)cc1-c1ccc2cnccc2c1,0.0 +[NH3+]CC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]cnc23)CC1,0.0 +NC(=O)Nc1ccc2c(c1)/C(=C/c1cc(-c3cccnc3)c[nH]1)C(=O)N2,0.0 +NC(=O)Nc1ccc2c(c1)/C(=C/c1cc(-c3cccc(C[NH3+])c3)c[nH]1)C(=O)N2,0.0 +[NH3+]C1CCN(c2ccnc3[nH]ccc23)CC1,0.0 +[NH3+]C1CCN(c2ncnc3[nH]ccc23)CC1,0.0 +C/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1cc(CNC(=O)c2cccnc2)c[nH]1,0.0 +C/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1cc(CNC(=O)c2ccncc2)c[nH]1,0.0 +[NH3+]C1CCN(c2ncnc3[nH]ncc23)CC1,0.0 +NC1(C(=O)NCc2ccc(Cl)cc2)CCN(c2ccnc3[nH]ccc23)CC1,0.0 +O=S(=O)(NCC[NH2+]CCOCc1ccc(Cl)cc1)c1cccc2cnccc12,0.0 +NC1(C(=O)NCc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1,0.0 +[NH3+]C1(COCc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1,0.0 +Clc1ccc(C2(c3ccc(-c4ncnc5nc[nH]c45)cc3)CC[NH2+]CC2)cc1,0.0 +NC(=O)Nc1ccc2c(c1)/C(=C/c1cc(-c3cccc(C(=O)NCC[NH+]4CCCCC4)c3)c[nH]1)C(=O)N2,0.0 +NC1(C(=O)N2CCc3ccccc3C2)CCN(c2ncnc3[nH]ccc23)CC1,0.0 +NS(=O)(=O)c1cccc2cnccc12,0.0 +C/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1cc(CNC(=O)[C@H]2CC[N@H+](C)CC2)c[nH]1,0.0 +[NH3+]C1(Cc2ccc3ccccc3c2)CCN(c2ncnc3[nH]ccc23)CC1,0.0 +[NH3+]C1(CNC(=O)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1,0.0 +Cc1n[nH]c2cnc(-c3cc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)nc12,0.0 +Cc1n[nH]c2ccc(-c3cc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)cc12,0.0 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+O=C([O-])Cc1cc(=O)oc2c1ccc1ccccc12,0.0 +O=C([O-])Cc1nn(Cc2csc(-c3ccccc3F)n2)c(=O)c2ccccc12,0.0 +O=c1ccc(S(=O)(=O)c2nc3ccccc3s2)n[nH]1,0.0 +O=C([O-])Cc1ccc2c(c1)OCc1ccccc1C2=O,0.0 +O=C([O-])COc1cc(Cl)ccc1C(=O)NCc1cccc([N+](=O)[O-])c1,0.0 +O=C([O-])COc1cc(F)ccc1C(=O)NCc1nc2c(F)c(F)cc(F)c2s1,0.0 +O=C([O-])Cc1nn(Cc2ccc(Br)cc2F)c(=O)c2ccccc12,0.0 +O=C([O-])Cc1nn(Cc2cc(-c3ccccc3)ns2)c(=O)c2ccccc12,0.0 +O=C([O-])Cc1nn(CCc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2ccccc12,0.0 +O=S(=O)(Cc1c(F)cccc1Cl)c1ccc([O-])nn1,0.0 +O=C([O-])Cc1nn(Cc2nc(-c3ccccc3)cs2)c(=O)c2ccccc12,0.0 +O=C([O-])CN(Cc1ccccc1)C(=S)CCc1nc2c(F)c(F)cc(F)c2s1,0.0 +O=C1NC(=O)[C@@H](c2cc(Cl)ccc2S(=O)(=O)NCc2ccccc2)N1,0.0 +O=C([O-])Cc1nn(Cc2ccc(Br)cc2F)c(=O)c2ncccc12,0.0 +O=C([O-])CN(C(=O)CCc1nc2c(F)c(F)cc(F)c2s1)c1ccccc1,0.0 +O=C([O-])Cc1nn(Cc2nc3cc(F)cc(F)c3s2)c(=O)c2c1CCCC2,0.0 +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](Cc1ccc(O)cc1)C(=O)[O-])C2=O,0.0 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+N#Cc1cnc(Nc2ccc3c(c2)CC(=O)N3)nc1NCc1ccccn1,0.0 +O=C1Cc2cc(Nc3ncc(C(F)(F)F)c(NCc4ccccn4)n3)ccc2N1,0.0 +CC[NH+](CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C,0.0 +CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4c(c3)CC(=O)N4)ncc2C(F)(F)F)c1,0.0 +Cc1cc(Nc2cc(N3CC[NH+](C)CC3)nc(/C=C/c3ccccc3)n2)[nH]n1,0.0 +CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4c(c3)CCC(=O)N4)ncc2C(F)(F)F)c1,0.0 +CS(=O)(=O)c1ccccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F,0.0 +C[NH+](C)[C@@H]1CCC[C@H]1Nc1nc(Nc2ccc3c(c2)CCCNC3=O)ncc1C(F)(F)F,0.0 +CN(c1ccccc1CNc1nc(Nc2ccc3c(c2)CNC3=O)ncc1C(F)(F)F)S(C)(=O)=O,0.0 +Cc1ccc(-c2cnc3ccccc3n2)cc1Nc1ncc2ccn(-c3ccccn3)c2n1,0.0 +O=C1Cc2cc(Nc3ncc(C(F)(F)F)c(N[C@@H]4CCCCNC4=O)n3)ccc2N1,0.0 +Cc1cc(N2CCN(CCC#N)CC2)cc2nc(-c3c(NC[C@@H](O)c4ccccc4Cl)cc[nH]c3=O)[nH]c12,0.0 +COc1cc(Nc2ncc3ccn(-c4cccnc4)c3n2)cc(OC)c1OC,0.0 +O=C1Cc2cc(Nc3ncc(C(F)(F)F)c(NCc4ccccc4S(=O)(=O)N4CCCC4)n3)ccc2N1,0.0 +COc1cc(Nc2ncc3ccn(-c4cccc(CCC(=O)[O-])c4)c3n2)cc(OC)c1OC,0.0 +COC(=O)c1ccccc1-n1ccc2cnc(Nc3cc(OC)c(OC)c(OC)c3)nc21,0.0 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100644 index 0000000000000000000000000000000000000000..d5cd21308d63d27f4b7cba99363ddfafe73eab41 --- /dev/null +++ b/dudad/data/DUDAD_met.csv @@ -0,0 +1,5180 @@ +SMILES,met +[NH3+]C1CCC(=Cc2ccn3ncnc(Oc4ccc(NC(=O)NC(=O)Cc5ccc(F)cc5)cc4F)c23)CC1,1.0 +O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O,1.0 +O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cccc(-c2ccccc2)[n+]1[O-],1.0 +O=C(Cc1ccc(F)cc1)NC(=O)Nc1ccc(Oc2ccnc3[nH]c(-c4cccnc4)cc23)c(F)c1,1.0 +O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cccc(-c2ccccc2)n1,1.0 +Cn1cnc(-c2cc3nccc(Oc4ccc(N[C@H](CC(=O)Nc5ccc(F)cc5)C(F)(F)F)cc4F)c3s2)c1,1.0 +CC(C)n1cnc(-c2cc3nccc(Oc4ccc(NC(=O)[C@@H]5CC(=O)N(c6ccccc6)C5)cc4F)c3s2)c1,1.0 +Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=S)N5CCN(c6ccccc6)C5=O)cc4F)c3s2)c1,1.0 +CCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccccc6)CC5)cc4F)c3s2)c1,1.0 +COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c2cc1OC,1.0 +O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cccn(-c2ccccn2)c1=O,1.0 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+CC(C)(Cc1ccc(N=[N+]=[N-])cc1)[NH2+]C[C@@H](O)COc1ccc(I)c2[nH]c3ccccc3c12,0.0 +C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)[NH2+]C[C@H](O)c1cccc(NCc2ccc3ccccc3c2)c1,0.0 +O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2coc(Cc3ccc(F)c(F)c3)n2)cc1,0.0 +O[C@H](COc1cccc2[nH]c3ccccc3c12)C[N@H+]1CC[C@H](Cc2cccnc2)CC1,0.0 +COc1cccc(CCNC(=O)c2cc3cc(C[C@@H](C)[NH2+]C[C@H](O)c4ccc(O)c(CO)c4)ccc3[nH]2)c1,0.0 +C[NH+]1CCN(CC(=O)NCCCC(=O)Nc2ccc(CC(C)(C)[NH2+]C[C@@H](O)c3ccc(O)c4c3OCC(=O)N4)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 +CC(C)(Cc1ccc(Oc2ccc(C(N)=O)cn2)cc1)[NH2+]C[C@H](O)COc1cccc2c1C1(CC1)C(=O)N2,0.0 +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 +CC(C)(Cc1ccc(Oc2ccc(C(N)=O)cn2)cc1)[NH2+]C[C@H](O)COc1cccc2[nH]c(=O)n(CCC3CCCC3)c12,0.0 +O=C(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1cccc(CCc2ccccc2)c1,0.0 +O=C(NCCc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(CC[NH2+]C[C@H](O)c3cccnc3)cc2)cc1,0.0 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+O=C(Nc1ccc(S(=O)(=O)Nc2ccc(CC[NH2+]C[C@H](O)c3cccnc3)cc2)cc1)OCCc1ccccc1,0.0 +O=c1n(CCCC2CCCC2)ccn1-c1ccc(S(=O)(=O)[N-]c2ccc(CC[NH2+]C[C@H](O)c3cccnc3)cc2)cc1,0.0 +COc1ccccc1CNC(=O)c1cc2cc(C[C@@H](C)[NH2+]C[C@H](O)c3ccc(O)c(CO)c3)ccc2[nH]1,0.0 +O=C(NC1CCCCC1)N1CCC(Nc2ccc(CC[NH2+]C[C@H](O)COc3ccc(O)cc3)cc2)CC1,0.0 +O=C(Nc1ccc(S(=O)(=O)Nc2ccc(CC[NH2+]C[C@H](O)COc3ccc(O)cc3)cc2)cc1)OCc1ccccc1,0.0 +O=S(=O)(Nc1ccccc1)c1ccc2c(c1)CCN2c1noc(CCCC2CCCC2)n1,0.0 +O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(Cc3cccc(F)c3)n2)cc1,0.0 +CC(C)(Cc1ccccc1)[NH2+]C[C@@H](O)c1ccc([O-])c2[nH]c(=O)ccc12,0.0 +CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+]C2CCN(c3ccc(C(=O)N[C@@H](Cc4ccccc4)C(=O)[O-])cc3)CC2)ccc1O,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 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2c[nH]c4ccccc24)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +O=c1[nH]c2ccc(N[C@H](COc3cncc(-c4ccc5[nH]c(=O)[nH]c5c4)c3)Cc3c[nH]c4ccccc34)cc2[nH]1,0.0 +O=C1Cc2cc(N[C@H](COc3cncc(-c4ccc5c(c4)CC(=O)N5)c3)Cc3c[nH]c4ccccc34)ccc2N1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnc(-c4ccccc4)cc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnc(C#Cc4ccccc4)cc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnccc3c2)c1)Cc1ccc2ccccc2c1,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4ccccc4cc3-c3ccccc3)cc2)CC1,0.0 +O=c1[nH]c2ccc(N[C@H](COc3cncc(-c4ccc5[nH]c(=O)oc5c4)c3)Cc3c[nH]c4ccccc34)cc2o1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3[nH]nc(-c4ccc[nH]4)c3c2)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2ccccc2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4cccc(-c5ccccc5)c4)c3)cc12,0.0 +O=c1[nH]c2ccc(N[C@H](COc3cncc(-c4ccc5[nH]c(=O)sc5c4)c3)Cc3c[nH]c4ccccc34)cc2s1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)C(F)(F)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(/C=C/c2cc[nH+]c(NCc3ccccc3)c2)c1)Cc1c[nH]c2ccccc12,0.0 +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(-c2ccc3c(c2)[C@@H](c2ccccn2)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 +COc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H]([NH3+])Cc5c[nH]c6ccccc56)c4)cc3c2cc1OC,0.0 +O=C1Cc2ccc(N[C@H](COc3cncc(-c4ccc5c(n4)NC(=O)C5)c3)Cc3c[nH]c4ccccc34)nc2N1,0.0 +c1ccc2c(C[C@@H](COc3cncc(-c4cc5cnccc5s4)c3)Nc3cc4cnccc4s3)c[nH]c2c1,0.0 +[NH3+][C@H](COc1cncc(-c2cc3c(-c4ccccc4)n[nH]c3cn2)c1)Cc1ccccc1,0.0 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4ccc5c(c4)OC(F)(F)C(F)(F)O5)c3)cc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3[nH]nc(-c4cccs4)c3c2)c1)Cc1c[nH]c2ccccc12,0.0 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4cnc5ccccc5c4)c3)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 +CC(C)(Cc1ccco1)[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 +CC(C)(Cc1ccc[nH]1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4cccc5c4OC(F)(F)O5)c3)cc12,0.0 +Cn1nnc(-c2ccc3nc(-c4ccccc4)c(-c4ccc(C[N@H+]5CC[C@H](n6c(=O)[nH]c7ccccc76)CC5)cc4)nc3c2)n1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2ccco2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnc(-c4ccncc4)cc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](C2CC2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +c1ccc2c(C[C@@H](COc3cncc(-c4ccc5nonc5c4)c3)Nc3ccc4nonc4c3)c[nH]c2c1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3[nH]nc(C4CC4)c3c2)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnc(-c4ccco4)cc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4cc(-n5cnnn5)ccc4nc3-c3ccccc3)cc2)CC1,0.0 +O=Nc1c([O-])[nH]c2ccc(N[C@H](COc3cncc(-c4ccc5[nH]c([O-])c(N=O)c5c4)c3)Cc3c[nH]c4ccccc34)cc12,0.0 +[NH3+][C@H](COc1cncc(-c2cccc3cnccc23)c1)Cc1c[nH]c2ccccc12,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4cc(-c5nnn[n-]5)ccc4nc3-c3ccccc3)cc2)CC1,0.0 +[NH3+][C@H](CNc1cc(-c2ccc3cnccc3c2)no1)Cc1ccc(C(F)(F)F)cc1,0.0 +[NH3+][C@H](CNc1nnc(-c2ccc3cnccc3c2)s1)Cc1ccc(C(F)(F)F)cc1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3[nH]nc(-c4ccccc4)c3c2)c1)Cc1c[nH]c2ccccc12,0.0 +c1ccc(-c2cc3cccnc3nc2-c2ccc(C[N@H+]3CC[C@H](c4cc(-c5ccccn5)[nH]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 +O=C1Nc2ccc(N[C@H](COc3cncc(-c4ccc5c(c4)C(=O)C(=O)N5)c3)Cc3c[nH]c4ccccc34)cc2C1=O,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 +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 +Cn1nnc(-c2ccc3nc(-c4ccccc4)c(-c4ccc(C[N@H+]5CC[C@H](n6c(=O)[nH]c7ccccc76)CC5)cc4)nc3c2)n1,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4cc(-c5nnn[n-]5)ccc4nc3-c3ccccc3)cc2)CC1,0.0 +c1ccc(-c2cc3cccnc3nc2-c2ccc(C[N@H+]3CC[C@H](c4cc(-c5ccccn5)[nH]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 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4cc5nc[nH]c5cc4nc3-c3ccccc3)cc2)CC1,0.0 +Cc1n[nH]c2ccc(-c3cc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)cc12,0.0 +c1ccc(-c2cc3cnccc3nc2-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](c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1,0.0 +Cc1n[nH]c2cnc(-c3cc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)cc12,0.0 +c1ccc(-c2cc3ncccc3nc2-c2ccc(C[N@H+]3CC[C@H](c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1,0.0 +NC(=O)Nc1ccc2c(c1)/C(=C/c1cc(-c3cccc(C(=O)NCC[NH+]4CCCCC4)c3)c[nH]1)C(=O)N2,0.0 +Cc1occc1-c1nc(N)c(OC[C@@H]([NH3+])Cc2c[nH]c3ccccc23)cc1-c1cnc2[nH]nc(C)c2c1,0.0 +c1ccc(-c2cc3cccnc3nc2-c2ccc(C[N@H+]3CC[C@H](c4cc(-c5cccnc5)[nH]n4)CC3)cc2)cc1,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4cc5cn[nH]c5cc4nc3-c3ccccc3)cc2)CC1,0.0 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+N/C(=N\c1ccc2sc(N[C@H]3CC[N@H+](Cc4ccccc4)CC3)nc2c1)c1cccs1,0.0 +C[N@@H+]1CCC[C@@H]1COc1ccc(-c2cccc(N)[nH+]2)c2ccccc12,0.0 +Nc1cccc(-c2ccc(OCC[NH+]3CCCC3)c3c2CCC3)[nH+]1,0.0 +Nc1cccc(-c2ccc(CC[NH+]3CCN(CC(=O)c4ccccc4)CC3)cc2)[nH+]1,0.0 +Nc1cccc(-c2ccc(OCC[NH+]3CCCC3)c3ccccc23)[nH+]1,0.0 +[NH2+]=C1Nc2cc(CCC[NH2+]Cc3cccc(Cl)c3)ccc2[C@H]2CCC[C@@H]12,0.0 +C[NH+](C)C1CCN(CCOc2ccc(-c3cccc(N)[nH+]3)c3ccccc23)CC1,0.0 +N/C(=N\c1ccc2nc(N[C@H]3CC[N@H+](Cc4ccccc4)CC3)sc2c1)c1cccs1,0.0 +[NH2+]=C1Nc2cc(C[NH2+]Cc3cccc(Cl)c3)ccc2[C@H]2CCC[C@@H]12,0.0 +C[NH+]1CCN(CCOc2ccc(-c3cccc(N)[nH+]3)c3ccccc23)CC1,0.0 +CC(C)C[NH+]1CCN(CCc2ccc(-c3cccc(N)[nH+]3)cc2)CC1,0.0 +C[NH+]1CCN(CCOc2ccc(-c3cccc(N)[nH+]3)c3c2CCC3)CC1,0.0 +C[NH+]1CCN(CCOc2ccc(-c3cccc(N)[nH+]3)c3c2CCCC3)CC1,0.0 +Cc1cc(N)[nH+]c(C[C@H]2C[NH2+]C[C@H]2NCCOCCc2cccc(F)c2)c1,0.0 +C[NH+](C)[C@@H]1CCCC[C@@H]1Oc1ccc(-c2cccc(N)[nH+]2)c2ccccc12,0.0 +C[NH+](C)CCOc1ccc(-c2cccc(N)[nH+]2)c2c1CCC2,0.0 +C[NH+](C)CCOc1ccc(-c2cccc(N)[nH+]2)c2ccccc12,0.0 +Cc1cc(C[C@H]2C[NH2+]C[C@H]2NCC[NH2+]CCc2cccc(F)c2)cc(N)[nH+]1,0.0 +N/C(=N\c1ccc2nc(NCCc3ccccn3)sc2c1)c1cccs1,0.0 +C[N@@H+]1CCC[C@@H]1CCNc1nc2cc(/N=C(\N)c3cccs3)ccc2s1,0.0 +Cc1cc(N)[nH+]c(C[C@@H]2C[NH2+]C[C@@H]2OCC[NH2+]CCOc2cccc(F)c2)c1,0.0 +[NH2+]=C(Nc1ccc(CCNCc2cccc(Cl)c2)cc1)c1cccs1,0.0 +Nc1cccc(-c2ccc(OC[C@@H]3C[C@H]4CC[N@@H+]3CC4)c3ccccc23)[nH+]1,0.0 +Nc1cccc(-c2ccc(OCC[NH+]3CCCC3)c3c2CCCC3)[nH+]1,0.0 +N/C(=N\c1ccc2nc(NCCN3CCOCC3)sc2c1)c1cccs1,0.0 +CN(Cc1cc(Cl)ccc1C#N)[C@H]1CC[N@H+](CCc2ccccc2)CC1,0.0 +O=C(c1c[nH]cn1)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1cccc(Cl)c1,0.0 +Cc1noc(C)c1C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c1cccc(Cl)c1,0.0 +CCSC(=[NH2+])Nc1ccc(OCc2ccccc2)cc1,0.0 +Cc1ncsc1C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c1cccc(Cl)c1,0.0 +C[NH+](C)CCOc1ccc(-c2cccc(N)[nH+]2)c2c1[C@@H]1CC[C@H]2C1,0.0 +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 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+O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-n2ncc(Cc3cccc(F)c3)n2)cc1,0.0 +O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2cnc(CCCC3CCCC3)o2)cc1,0.0 +CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+]CC2CCN(c3ccc(C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])cc3)CC2)ccc1O,0.0 +O=S(=O)([N-]c1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(CCc3ccccc3)cs2)cc1,0.0 +CC(C)(Cc1ccc(O)cc1)[NH2+]C[C@@H](O)c1ccc(O)c2c1OCC(=O)N2,0.0 +C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)[NH2+]C[C@H](O)c1cccc(NC(=O)c2ccccc2)c1,0.0 +O=C(Nc1ccc(S(=O)(=O)Nc2ccc(CC[NH2+]C[C@H](O)c3cccnc3)cc2)cc1)OCCc1ccccc1,0.0 +O=C(NCCc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(CC[NH2+]C[C@H](O)c3cccnc3)cc2)cc1,0.0 +O=S(=O)([N-]c1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3cccc(F)c3F)cs2)cc1,0.0 +O=C(Nc1ccc(S(=O)(=O)Nc2ccc(CC[NH2+]C[C@H](O)COc3ccc(O)cc3)cc2)cc1)OCc1ccccc1,0.0 +C[C@H](Cc1c[nH]c2c(S(C)(=O)=O)cccc12)[NH2+]C[C@H](O)c1cccc(NS(=O)(=O)c2cccc(N)c2)c1,0.0 +C[NH+]1CCN(CC(=O)NCCCC(=O)Nc2ccc(CC(C)(C)[NH2+]C[C@@H](O)c3ccc(O)c4c3OCC(=O)N4)cc2)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=[N+]([O-])[CH-]/C(=N/c1cccc2ccccc12)Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1,0.0 +C[C@H](Cc1ccc2[nH]c(C(=O)NCC3CCC3)cc2c1)[NH2+]C[C@H](O)c1ccc(O)c(CO)c1,0.0 +C[C@H](Cc1cccc2ccccc12)[NH2+]C[C@H](O)c1cc(O)cc(O)c1,0.0 +CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+]CC2CCN(S(=O)(=O)c3ccc(-n4cc(C(=O)[O-])cn4)cc3)CC2)ccc1O,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=CNc1cc([C@@H](O)C[NH2+]CCOCCOCCNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ccc1O,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnc(-c4ccccc4)cc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnc(-c4ccncc4)cc3c2)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=C1Nc2ccc(N[C@H](COc3cncc(-c4ccc5c(c4)C(=O)C(=O)N5)c3)Cc3c[nH]c4ccccc34)cc2C1=O,0.0 +O=C1Cc2cc(N[C@H](COc3cncc(-c4ccc5c(c4)CC(=O)N5)c3)Cc3c[nH]c4ccccc34)ccc2N1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnc(-c4ccco4)cc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2c[nH]c4ccccc24)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +COc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H]([NH3+])Cc5c[nH]c6ccccc56)c4)cc3c2cc1OC,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3[nH]nc(-c4ccccc4)c3c2)c1)Cc1c[nH]c2ccccc12,0.0 +O=c1[nH]c2ccc(N[C@H](COc3cncc(-c4ccc5[nH]c(=O)[nH]c5c4)c3)Cc3c[nH]c4ccccc34)cc2[nH]1,0.0 +O=c1[nH]c2ccc(N[C@H](COc3cncc(-c4ccc5[nH]c(=O)sc5c4)c3)Cc3c[nH]c4ccccc34)cc2s1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2ccccn2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +CC(C)(Cc1ccccc1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +CC(C)(Cc1cccnc1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +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 +c1ccc2c(C[C@@H](COc3cncc(-c4ccc5nonc5c4)c3)Nc3ccc4nonc4c3)c[nH]c2c1,0.0 +O=C1Cc2ccc(N[C@H](COc3cncc(-c4ccc5c(n4)NC(=O)C5)c3)Cc3c[nH]c4ccccc34)nc2N1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2ccc[nH]2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +O=c1[nH]c2ccc(N[C@H](COc3cncc(-c4ccc5[nH]c(=O)oc5c4)c3)Cc3c[nH]c4ccccc34)cc2o1,0.0 +CC(C)(Cc1cc[nH]c1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +CC(C)(Cc1ccccn1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +CC(C)(Cc1ccco1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +Cn1nnc(-c2ccc3nc(-c4ccccc4)c(-c4ccc(C[N@H+]5CC[C@H](n6c(=O)[nH]c7ccccc76)CC5)cc4)nc3c2)n1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2cccnc2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4cccc(OCCC5CC[NH2+]CC5)c4)c3)cc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2ccco2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +COc1cc2c(cc1Nc1nc(Nc3cccc4c3C(=O)NC4)c3cc[nH]c3n1)N(C(=O)C[NH+](C)C)CC2,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2ccccc2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4cc(-n5cnnn5)ccc4nc3-c3ccccc3)cc2)CC1,0.0 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4cccc(OCC5CC[NH2+]CC5)c4)c3)cc12,0.0 +CC(C)(Cc1ccc[nH]1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4cccc(-c5ccccc5)c4)c3)cc12,0.0 +c1ccc(-c2cc3ccncc3nc2-c2ccc(C[N@H+]3CC[C@H](c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1,0.0 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4ccc5c(c4)OC(F)(F)C(F)(F)O5)c3)cc12,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4cc(-c5nnn[n-]5)ccc4nc3-c3ccccc3)cc2)CC1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3[nH]nc(-c4ccc[nH]4)c3c2)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3[nH]nc(-c4cccs4)c3c2)c1)Cc1c[nH]c2ccccc12,0.0 +CC(C)(CC1CC1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +CC(C)(Cc1c[nH]c2ccccc12)[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(-c3nc4cc5cn[nH]c5cc4nc3-c3ccccc3)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 +[NH3+][C@H](COc1cncc(-c2ccc3[nH]nc(N4CCOCC4)c3c2)c1)Cc1c[nH]c2ccccc12,0.0 +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 +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 +Cn1nnc(-c2ccc3nc(-c4ccccc4)c(-c4ccc(C[N@H+]5CC[C@H](n6c(=O)[nH]c7ccccc76)CC5)cc4)nc3c2)n1,0.0 +c1ccc(-c2cc3ccncc3nc2-c2ccc(C[N@H+]3CC[C@H](c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4cc(-c5nnn[n-]5)ccc4nc3-c3ccccc3)cc2)CC1,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4cc5cn[nH]c5cc4nc3-c3ccccc3)cc2)CC1,0.0 +CN(C)c1ccc(O)c(C(=O)c2ccc(C(=O)N[C@@H]3CCC[NH2+]C[C@H]3NC(=O)c3ccncc3)cc2)c1,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4cc5nc[nH]c5cc4nc3-c3ccccc3)cc2)CC1,0.0 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+[NH2+]=C(c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3cc(Cl)ccc3c2)c(F)c1)N1CCCC1,0.0 +Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(C(=O)N4CCCC4)cc3F)cc12,0.0 +O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(-c2cccc(N3CCCC3)c2)cc1,0.0 +NC(=[NH2+])c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-n3ccc4ccccc43)cc2F)c1,0.0 +NC(=O)c1cc(C(=O)N2CCc3cc(N4CCCCC4=O)ccc32)n(-c2ccc3onc(N)c3c2)n1,0.0 +[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(-n3c(=O)[nH+]c4cccc[c-]43)cc2)c1,0.0 +Clc1ccc(-n2cncn2)c(Cc2nc3c(NCC[C@H]4CCCC[N@H+]4Cc4ccccc4)nccc3o2)c1,0.0 +CC(=[NH2+])N1CCC(Oc2ccc(NCc3cccc(-c4cccc(C(N)=[NH2+])c4)c3)cc2[N+](=O)[O-])CC1,0.0 +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[NH2+]C4CCC4)cc3F)cc12,0.0 +Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccncc4S(N)(=O)=O)cc3F)cc12,0.0 +C[NH+](C)Cc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4cccc(-c5n[nH]c(=O)[nH]5)c4)c3C2=O)cc1,0.0 +CCOC(=O)c1nccn1-c1ccc(NC(=O)[C@@H](Oc2cccc3sc(C(N)=[NH2+])cc23)c2ccccc2)cc1,0.0 +Cn1ccnc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1,0.0 +CC(=[NH2+])NCc1ccccc1-c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1,0.0 +Cc1cn(C)c(-c2cccc(Oc3cc(C(=O)[O-])cc(Oc4cc(C(N)=[NH2+])ccc4O)n3)c2)[nH+]1,0.0 +C[NH+](C)Cc1cnccc1-c1ccc(-c2ccc3c(C(N)=O)nn(-c4ccc5onc(N)c5c4)c3c2F)c(F)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 +CN(C)C(=O)c1ccc(NC(=O)[C@@H](Oc2cccc3sc(C(N)=[NH2+])cc23)c2ccccc2)cc1,0.0 +NC(=[NH2+])c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-n3cnc4cnccc43)cc2F)c1,0.0 +Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4C[NH2+]C4CCCC4)cc3F)cc12,0.0 +Cc1cccc(C(=O)Nc2ccc([C@H](C)NC(=O)CNC(=O)Nc3ccc(C(N)=[NH2+])cc3)cc2)c1,0.0 +Nc1[nH+]ccc2[nH]c(-c3cc(C(=O)[O-])cc(-c4cccc(CNC(=O)[C@@H](O)Cc5ccccc5)c4)c3O)cc12,0.0 +O=C(NCc1cccc(-c2cccc(-c3cc4c[nH+]ccc4[nH]3)c2O)c1)Nc1cccnc1,0.0 +O=C(NCCc1ccccc1)NCc1cccc(-c2cccc(-c3cc4c[nH+]ccc4[nH]3)c2O)c1,0.0 +C[C@H](NC(=O)CNC(=O)Nc1ccc(C(N)=[NH2+])cc1)c1ccc2ccccc2c1,0.0 +NC(=[NH2+])c1ccc2[nH]c(-c3cc(-c4nnn[n-]4)cc(-c4cccc([N+](=O)[O-])c4)c3O)cc2c1,0.0 +O=C(NCc1cccc(-c2cccc(-c3cc4c[nH+]ccc4[nH]3)c2O)c1)[C@H](O)c1ccccc1,0.0 +O=C(NCc1cccc(-c2cccc(-c3cc4c[nH+]ccc4[nH]3)c2O)c1)N(O)Cc1ccccc1,0.0 +Nc1ccc2[nH]c(-c3cc(CC(=O)[O-])cc(-c4cccc(CNC(=O)Nc5ccccc5)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 +C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(N)=[NH2+])cc1)c1ccc(NC(=O)c2cccc(Oc3ccccc3)c2)cc1,0.0 +C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(N)=[NH2+])cc1)c1ccc(NC(=O)c2ccccc2)cc1,0.0 +Nc1ccc2[nH]c(-c3cc(CC(=O)[O-])cc(-c4cccc(CNC(=O)Nc5cccnc5)c4)c3O)cc2[nH+]1,0.0 +NC(=[NH2+])c1ccc2[nH]c(-c3cc(CC(=O)[O-])cc(-c4cccc([N+](=O)[O-])c4)c3O)cc2c1,0.0 +CC(C)N(c1c(F)c(Oc2cccc(C(N)=[NH2+])c2)nc(Oc2ccc(Cc3ccccc3)cc2C(=O)[O-])c1F)C(C)C,0.0 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+NC(=[NH2+])c1ccc(CNC(=O)Cn2c(-c3cccc(N)c3)c(Cl)nc(NCCc3ccccc3)c2=O)cc1,0.0 +COc1cc([C@@H](Nc2ccc(C(N)=[NH2+])cc2)C(=O)N[C@H](C(=O)[O-])c2ccccc2)ccc1OCc1ccccc1,0.0 +NC(=O)NCc1cccc(-c2cccc(-c3cc4c[nH+]ccc4[nH]3)c2O)c1,0.0 +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 +NC(=[NH2+])c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NCc3ccccc3)c2=O)cc1,0.0 +COc1cccc(COc2ccc([C@@H](C)NC(=O)CNC(=O)Nc3ccc(C(N)=[NH2+])cc3)cc2)c1,0.0 +NC(=[NH2+])c1ccc2ccc(CN(CCc3ccc(F)cc3)C(=O)c3cccc4ccccc34)cc2c1,0.0 +C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(N)=[NH2+])cc1)c1ccc(NC(=O)C2CC[NH2+]CC2)cc1,0.0 +C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(N)=[NH2+])cc1)c1cccc(OCc2ccccc2)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(Cc2ccccc2)cc1,0.0 +NC(=[NH2+])c1ccc2ccc(CN(CCCc3ccccc3)C(=O)c3cccc4ccccc34)cc2c1,0.0 +NC(=[NH2+])c1ccc(NC(=O)NCC(=O)NC(c2ccccc2)c2ccccc2)cc1,0.0 +O=C([O-])c1cccc2c3c(n(Cc4ccccc4)c12)CCC3,0.0 +NC(=O)c1cccc(Cn2c3c(c4cccc(C(=O)[O-])c42)CCCCC3)c1,0.0 +NC(=O)c1ccccc1Cn1c2c(c3cccc(C(=O)[O-])c31)CCCCC2,0.0 +O=C([O-])c1cccc2c3c(n(Cc4cccc(F)c4)c12)CCCC3,0.0 +COc1cccc(Cn2c3c(c4cccc(C(=O)[O-])c42)CCCC3)c1,0.0 +O=C([O-])COc1cccc(-c2ccccc2-c2cc(-c3ccccc3)c(-c3ccccc3)o2)c1,0.0 +O=C([O-])c1cccc2c3c(n(Cc4cccc(F)c4)c12)CCCCC3,0.0 +O=C([O-])c1cccc2c3c(n(Cc4ccccc4)c12)CCCC3,0.0 +O=C([O-])COc1cccc(-c2ccccc2-c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1,0.0 +O=C([O-])COc1cccc(-c2ccccc2-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c1,0.0 +O=C([O-])c1cccc2c3c(n(Cc4ccc(F)cc4)c12)CCCC3,0.0 +O=C([O-])CNc1cccc(-c2ccccc2-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c1,0.0 +O=C([O-])c1cccc2c3c(n(Cc4ccccc4F)c12)CCCCC3,0.0 +O=C([O-])c1cccc2c3c(n(Cc4ccccc4)c12)CCCCC3,0.0 +O=C([O-])c1cccc2c3c(n(Cc4ccccc4F)c12)CCCC3,0.0 +O=C([O-])c1cccc(OCc2ccc(Cl)cc2Cl)c1OCc1ccc(Cl)cc1Cl,0.0 +O=C([O-])Cc1cccc(OCc2ccccc2Cl)c1OCc1ccccc1Cl,0.0 +O=C([O-])c1ccc2c3c(n(Cc4ccccc4)c2c1)CCCC3,0.0 +O=C([O-])C(=O)c1cccc(OCc2ccccc2Cl)c1OCc1ccccc1Cl,0.0 +O=C([O-])CCCCn1c2ccccc2c2ccccc21,0.0 +COc1ccccc1Cn1c2c(c3cccc(C(=O)[O-])c31)CCCC2,0.0 +CCCn1c2c(c3cccc(C(=O)[O-])c31)CCCCC2,0.0 +O=C([O-])c1cccc2c3c(n(Cc4ccccc4C(F)(F)F)c12)CCCC3,0.0 +CCCn1c2c(c3cccc(C(=O)[O-])c31)CCCC2,0.0 +CO[C@@H](C(=O)[O-])c1cccc(OCc2ccccc2Cl)c1OCc1ccccc1Cl,0.0 +O=C([O-])c1cccc2c3c(n(Cc4ccccc4C(F)(F)F)c12)CCCCC3,0.0 +CCc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1-c1cccc([C@@H](O)C(=O)[O-])c1,0.0 +Cn1c(-c2ccccc2-c2cccc(NCC(=O)[O-])c2)nc(-c2ccccc2)c1-c1ccccc1,0.0 +Cn1c(-c2ccccc2-c2cccc(OCC(=O)[O-])c2)nc(-c2ccccc2)c1-c1ccccc1,0.0 +CCn1c(-c2ccccc2-c2cccc(NCC(=O)[O-])c2)nc(-c2ccccc2)c1-c1ccccc1,0.0 +CCc1c(-c2ccccc2-c2cccc(OCC(=O)[O-])c2)oc(-c2ccccc2)c1-c1ccccc1,0.0 +CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)[O-],0.0 +CCc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1-c1cccc(OCC(=O)[O-])c1,0.0 +CCn1c(-c2ccccc2-c2cccc(OCC(=O)[O-])c2)nc(-c2ccccc2)c1-c1ccccc1,0.0 +O=C([O-])COc1cccc(-c2ccccc2-c2nc(-c3ccccc3)c(-c3ccccc3)n2CCF)c1,0.0 +COc1cc(Nc2ncc3ccn(-c4cccc(-c5nnn[n-]5)c4)c3n2)cc(OC)c1OC,0.0 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+[NH3+]CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2ccc(C(=O)NC/C=C/c3ccccc3)cc2)n1,0.0 +NC(=[NH2+])c1ccc(CC(=O)CN2CCCC[C@H](NS(=O)(=O)c3ccc4ccccc4c3)C2=O)cc1,0.0 +COCc1onc(-c2cccc(C(N)=[NH2+])c2)c1C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cn1,0.0 +CC(C)Oc1cccc(NC(=O)c2cc([C@@H]3CCOC3)c3cc(C(N)=[NH2+])ccc3c2)c1,0.0 +CC(=[NH2+])N1CCC(Oc2ccc3nc(CCC(N)=O)n(Cc4ccc5ccc(C(N)=[NH2+])cc5c4)c3c2)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 +CN(C)C(=O)c1cccc(Oc2cc(C(=O)[O-])cc(Oc3cc(C(N)=[NH2+])ccc3O)n2)c1,0.0 +NC(=[NH2+])c1cccc(-c2nocc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1,0.0 +Cc1nc(-c2cccc(C(N)=[NH2+])c2)c(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)o1,0.0 +NC(=[NH2+])N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2ccc(=O)[nH]c2)NS(=O)(=O)Cc2ccccc2)[C@H]1O,0.0 +NC(=[NH2+])c1ccc2oc(C(=O)N3CCN(C(=O)COc4ccc(OCC(=O)N5CCCCC5)cc4)CC3)cc2c1,0.0 +NC(=[NH2+])c1ccc2oc(C(=O)N3CCN(C(=O)COc4ccc(OCC(=O)N5CC[NH2+]CC5)cc4)CC3)cc2c1,0.0 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+CC(C)(Cc1ccc(N=[N+]=[N-])cc1)[NH2+]C[C@@H](O)COc1ccc(I)c2[nH]c3ccccc3c12,0.0 +C[C@@H]([NH2+]C[C@H](O)c1ccc([O-])c2[nH]c(=O)sc12)c1ccc2ccccc2c1,0.0 +CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C[C@H]3[NH2+]CCc4cc(O)c(O)cc43)cc2)cc1,0.0 +COc1ccc(C[C@H]2CC[N@H+](C[C@@H](O)COc3cccc4[nH]c5ccccc5c34)CC2)cc1,0.0 +O=[N+]([O-])[CH-]/C(=N/c1cccc(Oc2ccccc2)c1)Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1,0.0 +C[C@H](Cc1ccc(Oc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)cc1)[NH2+]C[C@@H](O)c1cc(O)cc(O)c1,0.0 +CC(C)(Cc1cccc(CC(=O)NCc2ccccc2)c1)[NH2+]C[C@H](O)c1ccc(O)c(CO)c1,0.0 +C[C@H](Cc1ccc(OCc2no[n+]([O-])c2C(N)=O)cc1)[NH2+]C[C@@H](O)c1cc(O)cc(O)c1,0.0 +C[C@H](Cc1c[nH]c2c(OCc3ccccc3)cccc12)[NH2+]C[C@H](O)c1cccc([N-]S(=O)(=O)c2cccs2)c1,0.0 +C[C@H](Cc1cccc2ccccc12)[NH2+]C[C@H](O)c1cc(O)cc(O)c1,0.0 +COc1ccccc1CNC(=O)c1cc2cc(C[C@@H](C)[NH2+]C[C@H](O)c3ccc(O)c(CO)c3)ccc2[nH]1,0.0 +CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+]C2CCN(c3ccc(C(=O)NCC(=O)[O-])cc3)CC2)ccc1O,0.0 +CC(C)(Cc1ccc(-c2ccccc2)cc1)[NH2+]C[C@@H](O)c1ccc(O)c2c1OCC(=O)N2,0.0 +CC(C)(Cc1ccc(Oc2ccc(C(N)=O)cn2)cc1)[NH2+]C[C@H](O)COc1cccc2[nH]c(=O)n(CCC3CCCC3)c12,0.0 +O=S(=O)([N-]c1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(CCc3ccccc3)cs2)cc1,0.0 +O=S(=O)([N-]c1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3cccc(F)c3F)cs2)cc1,0.0 +CCCCCCCCc1cccc(N2CCc3cc(S(=O)(=O)Nc4ccccc4)ccc32)[nH+]1,0.0 +C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)[NH2+]C[C@H](O)c1cccc(NCc2ccccc2)c1,0.0 +C[C@H](Cc1ccc(Oc2nonc2S(=O)(=O)c2ccccc2)cc1)[NH2+]C[C@@H](O)c1cc(O)cc(O)c1,0.0 +CC(C)(Cc1ccc(Oc2ccc(C(N)=O)cn2)cc1)[NH2+]C[C@H](O)COc1cccc2c1C1(CC1)C(=O)N2,0.0 +CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+]C2CCN(c3ccc(C(=O)N4CCC[C@H]4C(=O)[O-])cc3)CC2)ccc1O,0.0 +C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)[NH2+]C[C@H](O)c1cccc(OCc2ccccc2)c1,0.0 +CC(C)c1ccccc1OC[C@@H](O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1,0.0 +CC(C)Nc1cc(-c2ccc(CC[NH2+]C[C@H](O)c3ccccc3)cc2)ccc1C(=O)[O-],0.0 +O=C(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1cccc(-c2ccccc2)c1,0.0 +C[C@H](Cc1ccc2[nH]c(C(=O)NCc3nccs3)cc2c1)[NH2+]C[C@H](O)c1ccc(O)c(CO)c1,0.0 +O=C1Nc2ccc(N[C@H](COc3cncc(-c4ccc5c(c4)C(=O)C(=O)N5)c3)Cc3c[nH]c4ccccc34)cc2C1=O,0.0 +O=c1[nH]c2ccc(N[C@H](COc3cncc(-c4ccc5[nH]c(=O)[nH]c5c4)c3)Cc3c[nH]c4ccccc34)cc2[nH]1,0.0 +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=C1Cc2cc(N[C@H](COc3cncc(-c4ccc5c(c4)CC(=O)N5)c3)Cc3c[nH]c4ccccc34)ccc2N1,0.0 +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 +[NH3+][C@H](COc1cncc(-c2ccc3[nH]nc(-c4ccccc4)c3c2)c1)Cc1c[nH]c2ccccc12,0.0 +Cc1nc2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4ncnc(N)c4cc3-c3ccccc3)cc2)CC1,0.0 +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 +O=c1[nH]c2ccc(N[C@H](COc3cncc(-c4ccc5[nH]c(=O)oc5c4)c3)Cc3c[nH]c4ccccc34)cc2o1,0.0 +Nc1n[nH]c2nc(-c3ccc(C[N@H+]4CC[C@H](n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)cc12,0.0 +Fc1ccc2nc([C@H]3CC[N@H+](Cc4ccc(-c5ncc(-c6nnn[n-]6)cc5-c5ccccc5)cc4)CC3)[nH]c2c1,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4ccccc4cc3-c3ccccc3)cc2)CC1,0.0 +c1ccc2c(C[C@@H](COc3cncc(-c4ccc5nonc5c4)c3)Nc3ccc4nonc4c3)c[nH]c2c1,0.0 +c1ccc(-c2cc3cccnc3nc2-c2ccc(C[N@H+]3CC[C@H](c4cc(-c5ccncc5)[nH]n4)CC3)cc2)cc1,0.0 +O=c1[nH]nc2c3cc(-c4ccccc4)c(-c4ccc(C[N@H+]5CC[C@H](c6n[nH]c(-c7ccccn7)n6)CC5)cc4)nc3ccn12,0.0 +O=c1[nH]ccc2nc(-c3ccc(C[N@H+]4CC[C@H](c5n[nH]c(-c6cnccn6)n5)CC4)cc3)c(-c3ccccc3)cc12,0.0 +c1ccc2c(C[C@@H](COc3cncc(-c4cc5ccncc5s4)c3)Nc3cc4ccncc4s3)c[nH]c2c1,0.0 +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](c2c[nH]c4ccccc24)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)C(F)(F)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +c1ccc(-c2cc3ccncc3nc2-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(-c2cc3cccnc3nc2-c2ccc(C[N@H+]3CC[C@H](c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1,0.0 +O=C1NCCc2nc(-c3ccc(C[N@H+]4CC[C@H](c5n[nH]c(-c6ccccn6)n5)CC4)cc3)c(-c3ccccc3)cc21,0.0 +CC(C)=C1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +c1ccc(-c2cc3ncccc3nc2-c2ccc(C[N@H+]3CC[C@H](c4n[nH]c(-c5ccccn5)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 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4cccc5c4OC(F)(F)O5)c3)cc12,0.0 +CC(C)(Cc1ccccc1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +c1ccc2c(C[C@@H](COc3cncc(-c4cc5cnccc5s4)c3)Nc3cc4cnccc4s3)c[nH]c2c1,0.0 +CC(C)(Cc1cccnc1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +Nc1ncnc2nc(-c3ccc(C[N@H+]4CC[C@H](c5nc6ccc(F)cc6[nH]5)CC4)cc3)c(-c3ccccc3)cc12,0.0 +O=c1[nH]c2ccc(N[C@H](COc3cncc(-c4ccc5[nH]c(=O)sc5c4)c3)Cc3c[nH]c4ccccc34)cc2s1,0.0 +Cc1occc1-c1ncc(OC[C@@H]([NH3+])Cc2c[nH]c3ccccc23)cc1-c1cnc2[nH]nc(C)c2n1,0.0 +c1ccc(-c2cc3cnc(-n4ccnc4)nc3nc2-c2ccc(C[N@H+]3CC[C@H](c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1,0.0 +O=c1ccc(-c2cc([C@H]3CC[N@H+](Cc4ccc(-c5nc6ncccc6cc5-c5ccccc5)cc4)CC3)n[nH]2)c[nH]1,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3ncc(-c4nnn[n-]4)cc3-c3ccccc3)cc2)CC1,0.0 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4cccc(-c5ccccc5)c4)c3)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 +[NH3+][C@H](COc1cncc(-c2ccc3cnc(-c4ccccc4)cc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnc(-c4ccncc4)cc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)C(=O)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnc(-c4ccco4)cc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +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 +Cc1nc2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4ncnc(N)c4cc3-c3ccccc3)cc2)CC1,0.0 +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 +Cc1ccc2nc([C@H]3CC[N@H+](Cc4ccc(-c5ncc(-c6nnn[n-]6)cc5-c5ccccc5)cc4)CC3)[nH]c2c1,0.0 +Cc1occc1-c1nc(N)c(OC[C@@H]([NH3+])Cc2c[nH]c3ccccc23)cc1-c1cnc2[nH]nc(C)c2c1,0.0 +c1ccc(-c2cc3cccnc3nc2-c2ccc(C[N@H+]3CC[C@H](c4cc(-c5ccncc5)[nH]n4)CC3)cc2)cc1,0.0 +O=c1[nH]nc2c3cc(-c4ccccc4)c(-c4ccc(C[N@H+]5CC[C@H](c6n[nH]c(-c7ccccn7)n6)CC5)cc4)nc3ccn12,0.0 +O=c1[nH]ccc2nc(-c3ccc(C[N@H+]4CC[C@H](c5n[nH]c(-c6cnccn6)n5)CC4)cc3)c(-c3ccccc3)cc12,0.0 +c1ccc(-c2cc3cccnc3nc2-c2ccc(C[N@H+]3CC[C@H](c4cc(-c5ccccn5)[nH]n4)CC3)cc2)cc1,0.0 +c1ccc(-c2cc(-c3nnn[n-]3)cnc2-c2ccc(C[NH2+]Cc3ccc(-c4csnn4)cc3)cc2)cc1,0.0 +C/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1cc(CNC(=O)c2cccnc2)c[nH]1,0.0 +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](c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1,0.0 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+C[NH+]1CCN(Cc2ccc(Nc3ncc4c(=O)c(C(N)=O)cn(-c5ccc6c(c5)CCC6)c4n3)cc2)CC1,0.0 +CCONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCN4CC[NH+](C)CC4)cc3)ncc2c1=O,0.0 +C[NH+]1CCN(c2ccc(Nc3ncc4c(=O)c(C(N)=O)cn(-c5ccccc5)c4n3)cc2)CC1,0.0 +CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc([C@H]4CC[N@H+](C)CC4)cc3)ncc2c1=O,0.0 +NC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CN4CCOCC4)cc3)ncc2c1=O,0.0 +C[NH+]1CCN(c2ccc(Nc3ncc4c(=O)c(C(N)=O)cn(C5CCCCC5)c4n3)cc2)CC1,0.0 +CONC(=O)c1cn(C2CCC(C)(C)CC2)c2nc(Nc3ccc([C@H]4CC[N@H+](C)CC4)cc3)ncc2c1=O,0.0 +Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21,0.0 +O=C(Nc1cccc(-c2cncc3ccccc23)c1)c1ccccc1NCc1ccncc1,0.0 +Cc1ccc(NC(=O)c2ccc(CN3CC[NH+](C)CC3)cc2)cc1-c1ccc2c(N)noc2c1,0.0 +CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(NCc3ccccc3)ncc2c1=O,0.0 +CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCN4CCOCC4)cc3)ncc2c1=O,0.0 +CC[NH+]1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1,0.0 +CONC(=O)c1cn(C2CCCCC2)c2nc(Nc3ccc(CC[NH+]4CCCC4)cc3)ncc2c1=O,0.0 +Cc1nnc(-c2ccc(-c3cc(NC(=O)c4ccc(CN5CC[NH+](C)CC5)cc4)ccc3C)c(C)c2)o1,0.0 +CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(OC)nc3)ncc2c1=O,0.0 +NC(=O)c1c[nH+]c2cc(-c3ccncc3)ccc2c1Nc1n[nH]c2ccccc12,0.0 +Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2ccc(N3CC[NH+](C)CC3)cc2)nc1,0.0 +Nc1n[nH]c2nccc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12,0.0 +CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CC[N@@H+]4CCNC(=O)C4)cc3)ncc2c1=O,0.0 +Cc1ccc(Nc2nc(N(C)c3ccc4c(C)n(C)nc4c3)cc[nH+]2)cc1S(N)(=O)=O,0.0 +N#Cc1c[n-]c(C(=O)Nc2ccc(-c3ccc[n+]([O-])c3)cc2C2=CCCCC2)n1,0.0 +CCc1ccc(-n2cc(C(=O)NOC)c(=O)c3cnc(Nc4ccc([C@H]5CC[N@H+](C)CC5)cc4)nc32)cc1,0.0 +Cc1ccc(NC(=O)c2ccc(CN3CC[NH+](C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,0.0 +C[NH+]1CCN(c2ccc(Nc3ncc4c(=O)c(C(N)=O)cn(C5CCCC5)c4n3)cc2)CC1,0.0 +O=C(Nc1ccc(Cl)c(C(=O)Nc2cnc(C3CC3)s2)c1)c1cccc(C(F)(F)F)c1,0.0 +CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1,0.0 +COCC(=O)Nc1cccc2c1Cc1c-2n[nH]c1-c1csc(C#CCOc2ccccc2)c1,0.0 +c1ccc(C[NH2+]Cc2ccc(CN(Cc3nc4ccccc4[nH]3)[C@@H]3CCCc4cccnc43)cc2)nc1,0.0 +[NH3+]Cc1ccc(CN(Cc2nc3ccccc3[nH]2)[C@@H]2CCCc3cccnc32)cc1,0.0 +CN(Cc1[nH+]cc2ccccc2c1CCC[NH+](C)C)[C@H]1CCCc2cccnc21,0.0 +CC1(C)C[n+]2c(CS/C(NC3CCCCCC3)=[NH+]\C3CCCCCC3)csc2N1,0.0 +c1sc2[n+](c1CS/C(NC1CCCCCCC1)=[NH+]\C1CCCCCCC1)CCN2,0.0 +[NH3+]Cc1ccccc1CN(Cc1nc2ccccc2[nH]1)[C@@H]1CCCc2cccnc21,0.0 +CN(Cc1nc2ccccc2n1CCC[NH3+])[C@@H]1CCCc2cccnc21,0.0 +CC1(C)C[n+]2c(CS/C(NC3CCCCC3)=[NH+]\C3CCCCC3)csc2N1,0.0 +c1sc2[n+](c1CS/C(NC1CCCCCC1)=[NH+]\C1CCCCCC1)CCN2,0.0 +[NH3+]CCCN(Cc1nc2ccccc2[nH]1)[C@@H]1CCCc2cccnc21,0.0 +c1cc(C[N@@H+]2CCCNCC[NH2+]CCCNCC2)ccc1CN1CCC[NH2+]CCNCCCNCC1,0.0 +CN(Cc1nc2ccccc2n1[C@H]1CC[N@H+](C)CC1)[C@@H]1CCCc2cccnc21,0.0 +c1sc2[n+](c1CS/C(NC1CCCCCCC1)=[NH+]\C1CCCCC1)CCN2,0.0 +[NH3+]CC#CCN(Cc1nc2ccccc2[nH]1)[C@@H]1CCCc2cccnc21,0.0 +c1sc2[n+](c1CS/C(NC1CCCCCC1)=[NH+]\C1CCCCC1)CCN2,0.0 +Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O,0.0 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+COc1cc(-c2cnc3cccc(-c4ccc(CC(=O)N5CCOCC5)cc4)c3n2)cc(OC)c1OC,0.0 +N#Cc1ccc2ncn(-c3ncc4[nH]c(=O)n([C@@H]5CCOc6c(F)cccc65)c4n3)c2c1,0.0 +O=c1[nH]ccc2c3[nH]c(-c4c(F)cccc4Cl)nc3c3ccc(F)cc3c12,0.0 +C[C@H](Nc1cc(-c2ccoc2)nc(-n2c[nH+]c3ccncc32)n1)c1ccccc1,0.0 +COc1cc(-c2cnc3cccc(-c4ccc(CN5CCOCC5)c(F)c4)c3n2)cc(OC)c1OC,0.0 +CONC(=O)c1cc2c(N[C@@H](C)c3ccccc3)nc(-n3c[nH+]c4ccncc43)nc2n1C,0.0 +C[C@H](Nc1nc(-n2c[nH+]c3ccncc32)nc2c1cc(C(=O)N1CCN(C)CC1)n2C)c1ccccc1,0.0 +COc1cc(Nc2nc3cccc(-c4ccc([N-]S(C)(=O)=O)cc4)c3o2)cc(OC)c1OC,0.0 +C[C@H](Nc1nc(-n2c[nH+]c3ccncc32)nc2c1cc(C(=O)NCCCN1CCOCC1)n2C)c1ccccc1,0.0 +C[C@H](Nc1nc(-n2c[nH+]c3ccncc32)nc2c1cc(C(=O)N1CCOCC1)n2C)c1ccccc1,0.0 +Cc1nccn1Cc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1,0.0 +COc1cc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)ccc1O,0.0 +NS(=O)(=O)Nc1ccc(-c2ccc3c(c2)C(F)(F)OC(F)(F)O3)cc1,0.0 +[NH3+][C@H](C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1cccc(O)c1)C1CC1,0.0 +O=C([C@@H](O)C1CC1)N1CC(c2cc(F)ccc2F)=C[C@H]1c1cccc(O)c1,0.0 +CC(C)[C@H]([NH3+])C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1cccc(O)c1,0.0 +[NH3+]CCN(C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1)c1ccccc1,0.0 +Cc1ccc2c(c1C)CN(C(=O)N(C)C)C[C@@H]2c1cccc(O)c1,0.0 +CN(C(=O)N1CC(c2cc(F)ccc2F)=C[C@@H]1c1cccc(O)c1)C1CC[NH2+]CC1,0.0 +CN(C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1)C1CC[NH2+]CC1,0.0 +CN(C)C(=O)N1Cc2cc(I)ccc2[C@@H](c2cccc(O)c2)C1,0.0 +CC(=O)N1CCC(N(C)C(=O)N2CC(c3cc(F)ccc3F)=C[C@H]2c2ccccc2)CC1,0.0 +NS(=O)(=O)Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1F,0.0 +CC(C)(C)[C@H](O)C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1cccc(O)c1,0.0 +NS(=O)(=O)Nc1ccc(-c2ccc3c(c2)OC(F)(F)O3)cc1,0.0 +CC(=O)C1=NN(c2cc(F)ccc2F)C[C@@]1(CCC[NH+]1CCN(C(C)=O)CC1)c1ccccc1,0.0 +Oc1cccc([C@H]2c3[nH]c4ccc(Cl)cc4c3CCN2Cc2ccccc2)c1,0.0 +NS(=O)(=O)Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1,0.0 +FC(F)(F)c1ccc2c(c1)[C@H]1O[C@@H](Cn3cncn3)CC[C@H]1[C@H](c1ccccc1)N2,0.0 +Cc1ccc2[nH]c3c(c2c1)CCN(C(=O)CC[NH+]1CCCCC1)[C@@H]3c1cccc(O)c1,0.0 +FC(F)(F)c1ccc2c(c1)[nH]c1ccccc12,0.0 +O=C(CC1CC[NH2+]CC1)N1CCc2c([nH]c3ccc(Cl)cc23)[C@H]1c1cccc(O)c1,0.0 +CC(=O)C1=NN(c2cc(C)ccc2F)C[C@]1(CCC[NH+]1CCN(C(C)=O)CC1)c1ccccc1,0.0 +CC(C)(C)c1ccc2[nH]c3ccccc3c2c1,0.0 +C[NH2+]C[C@H]1CC[C@@H]2[C@H](O1)c1cc(Br)cc(F)c1N[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 +CC(=O)C1=NN(c2cc(F)ccc2F)C[C@@]1(CCCN1CCOCC1)c1ccccc1,0.0 +CC1(C)Oc2ccc(-c3ccc(NS(N)(=O)=O)cc3)cc2O1,0.0 +CC(=O)C1=NN(c2cc(F)ccc2F)C[C@]1(CCC[N@@H+](C)Cc1cc(C)no1)c1ccccc1,0.0 +[NH3+]CCC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)[C@H]1c1c[nH]c2ccccc12,0.0 +NS(=O)(=O)Nc1ccc(-c2ccc(C(F)(F)F)cn2)cc1,0.0 +CC(C)(C)c1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1ccc(Cl)s1)N2,0.0 +Cc1ccc2[nH]c3c(c2c1)CCN(C(=O)[C@@H]1CCC[N@@H+](C)C1)[C@@H]3c1cccc(O)c1,0.0 +C[NH2+]C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C3CC3)ccc1N[C@H]2c1ccccc1,0.0 +CC(C)(C)c1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1ccsc1)N2,0.0 +CC(C)(C)c1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1cccs1)N2,0.0 +C[NH+](C)C[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1,0.0 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+C[N@@H+]1CCC[C@@H]1CCNc1nc2cc(/N=C(\N)c3cccs3)ccc2s1,0.0 +CC(=O)N[C@@H]1[C@@H]([NH3+])CC(C(=O)[O-])=C[C@H]1OCCCc1ccc(-c2ccccc2)cc1,0.0 +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 +CC[C@@H](CCc1ccccc1)O[C@@H]1C=C(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 +CC[C@H](CCc1ccccc1)O[C@@H]1C=C(C(=O)[O-])C[C@H]([NH3+])[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 +CC[C@@H](CCC1CCCCC1)O[C@@H]1C=C(C(=O)[O-])C[C@H]([NH3+])[C@H]1NC(C)=O,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 +CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H](N)[C@H]1NC(=O)C(F)(F)F,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 +CC(=O)N[C@H]1[C@H]([N@H+](C)CCc2ccccc2)C=C(C(=O)[O-])C[C@@H]1N,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(CCc1cccc(O)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]1[C@@H]([NH3+])C=C(C(=O)[O-])O[C@H]1C(=O)N(CCc1ccccc1)C1CC1,0.0 +CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]1NC(=O)C1CC1,0.0 +CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(O)O)=C[C@H](N)[C@H]1NC(C)=O,0.0 +CCN(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]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]([NH3+])[C@H]1NC(=O)CC,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]1[C@@H]([NH3+])C=C(C(=O)[O-])O[C@H]1C(=O)N1[C@H](C)CC[C@H]1C,0.0 +CCCN(CCCc1ccccc1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]1NC(C)=O,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 +CC(=O)N[C@@H]1[C@@H]([NH3+])CC(C(=O)[O-])=C[C@H]1Oc1ccccc1,0.0 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+CC(C)C[NH+]1CCN(CCc2ccc(-c3cccc(N)[nH+]3)cc2)CC1,0.0 +C[NH+](C)CCOc1ccc(-c2cccc(N)[nH+]2)c2c1CCC2,0.0 +Cc1cc(N)[nH+]c(C[C@H]2C[NH2+]C[C@H]2NCC[NH2+]Cc2ccc(Cl)cc2)c1,0.0 +Cc1cc(N)[nH+]c(C[C@H]2C[NH2+]C[C@H]2NCCOCCc2cccc(F)c2)c1,0.0 +C[N@@H+]1CCC[C@@H]1CCNc1nc2cc(/N=C(\N)c3cccs3)ccc2s1,0.0 +[NH2+]=C1Nc2cc(CCC[NH2+]Cc3cccc(Cl)c3)ccc2[C@H]2CCC[C@@H]12,0.0 +N/C(=N\c1ccc2sc(N)nc2c1)c1cccs1,0.0 +[NH2+]=C(Nc1ccc(CCNCc2cccc(Cl)c2)cc1)c1cccs1,0.0 +N/C(=N\c1ccc2nc(NCCN3CCOCC3)sc2c1)c1cccs1,0.0 +CCCN(CCc1cccc(-c2ccccc2)c1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]1NC(C)=O,0.0 +CCCN(CCc1ccc(Cc2ccccc2)cc1)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]1OCCCc1ccc(-c2ccccc2)cc1,0.0 +CCCN(CCc1cccc(O)c1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]1NC(C)=O,0.0 +CCCN(CCc1ccc(-c2ccccc2)cc1)C(=O)[C@@H]1OC(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](N)[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 +CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(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](N)[C@H]1NC(=O)C(F)(F)F,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 +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)CCc2ccccc2)C=C(C(=O)[O-])C[C@@H]1N,0.0 +CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]1NC(=O)CC,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 +CCCN(CCCc1ccccc1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]1NC(C)=O,0.0 +CCN(CCc1ccccc1)C(=O)[C@@H]1OC(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]([NH+]=C(N)N)[C@H]1NC(C)=O,0.0 +CC(=O)N[C@@H]1[C@@H]([NH3+])CC(C(=O)[O-])=C[C@H]1OCc1ccccc1,0.0 +CC(=O)N[C@H]1[C@H]([N@H+](C)C2CCCCC2)C=C(C(=O)[O-])C[C@@H]1N,0.0 +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 +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(=O)N[C@H]1[C@H]([NH+]2CCCCCCC2)C=C(C(=O)[O-])C[C@@H]1N,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 +CC[C@@H](CC1CCCCC1)O[C@@H]1C=C(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 +CC[C@H]1CC[N@H+]([C@@H]2C=C(C(=O)[O-])C[C@H](N)[C@H]2NC(C)=O)CC1,0.0 +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]1[C@@H]([NH3+])CC(C(=O)[O-])=C[C@H]1Oc1ccccc1,0.0 +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 +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]1CC=CCO1,0.0 +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)N1CCCC1)[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](N)CC(C(=O)[O-])=C[C@H]1[N@H+]1CC[C@H](C)CC1,0.0 +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 +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)CCN1C,0.0 +CC[C@@H]1CC[C@H](CC)N1C(=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]([NH+]2CCCCCC2)C=C(C(=O)[O-])C[C@@H]1N,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]1[C@@H]([NH3+])C=C(C(=O)[O-])O[C@H]1C(=O)N1CCC[C@H]1C,0.0 +COc1ccc2c(c1)c(CC(=O)NN)c(C)n2Cc1cccc(-c2ccccc2)c1,0.0 +COc1ccc2c(c1)c(CC(=O)NN)c(C)n2Cc1cccc(OCc2ccccc2)c1,0.0 +Cc1c(C(=O)C(N)=O)c2c(OCC(=O)[O-])cccc2n1Cc1cccc(-c2ccccc2)c1,0.0 +Cc1c(CC(N)=O)c2cc(OCc3ccccc3C(=O)[O-])ccc2n1Cc1ccccc1,0.0 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+C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)[NH2+]C[C@H](O)c1cccc(NCc2ccc3ccccc3c2)c1,0.0 +O=S(=O)(Nc1ccccc1)c1ccc2c(c1)CCN2c1cccc(CCCC2CCCC2)[nH+]1,0.0 +O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2coc(Cc3ccc(F)c(F)c3)n2)cc1,0.0 +COc1cccc(CCNC(=O)c2cc3cc(C[C@@H](C)[NH2+]C[C@H](O)c4ccc(O)c(CO)c4)ccc3[nH]2)c1,0.0 +O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(Cc3cccc(F)c3)n2)cc1,0.0 +O=C(c1ccccc1)[C@H]1CC[N@H+](C[C@@H](O)COc2cccc3[nH]c4ccccc4c23)CC1,0.0 +C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)[NH2+]C[C@H](O)c1cccc(NC(=O)c2ccccc2)c1,0.0 +CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+]C2CCN(c3ccc(C(=O)N[C@@H](Cc4ccccc4)C(=O)[O-])cc3)CC2)ccc1O,0.0 +O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-n2ncc(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 +O=C(NCCc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(CC[NH2+]C[C@H](O)c3cccnc3)cc2)cc1,0.0 +O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(COc3ccc(F)cc3)n2)cc1,0.0 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+COc1ccccc1CNC(=O)c1cc2cc(C[C@@H](C)[NH2+]C[C@H](O)c3ccc(O)c(CO)c3)ccc2[nH]1,0.0 +O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)COc2ccc(O)cc2)cc1)c1ccc2ccccc2c1,0.0 +O=C(Nc1ccc(S(=O)(=O)Nc2ccc(CC[NH2+]C[C@H](O)c3cccnc3)cc2)cc1)OCCc1ccccc1,0.0 +CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C[C@H]3[NH2+]CCc4cc(O)c(O)cc43)cc2)cc1,0.0 +O=C(NC1CCCCC1)N1CCC(Nc2ccc(CC[NH2+]C[C@H](O)COc3ccc(O)cc3)cc2)CC1,0.0 +O=C(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1cccc(CCc2ccccc2)c1,0.0 +O=[N+]([O-])[CH-]/C(=N/c1cccc(Oc2ccccc2)c1)Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1,0.0 +O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(CCCC3CCCC3)n2)cc1,0.0 +O=C(Nc1ccc(S(=O)(=O)Nc2ccc(CC[NH2+]C[C@H](O)COc3ccc(O)cc3)cc2)cc1)c1ccccc1,0.0 +N#CN/C(=N\c1cccc2ccccc12)Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1,0.0 +CCCCCCCCNC(=O)Nc1ccc(S(=O)(=O)N2CCC(C[NH2+]C[C@H](O)COc3ccc(O)cc3)CC2)cc1,0.0 +C[C@H](Cc1ccc2[nH]c(C(=O)NCC3CCC3)cc2c1)[NH2+]C[C@H](O)c1ccc(O)c(CO)c1,0.0 +CC(C)c1ccccc1OC[C@@H](O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)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=C1c2cccc3cccc(c23)C(=O)N1C[C@H]1CC[N@H+](C[C@H](O)COc2cccc3[nH]c4ccccc4c23)CC1,0.0 +O=c1[nH]c2c([O-])ccc([C@@H](O)C[NH2+][C@@H]3CCCC[C@H]3OCc3ccccc3)c2s1,0.0 +C[C@H](Cc1ccc(NC(=O)Cc2[nH+]ccn2Cc2ccccc2)cc1)[NH2+]C[C@H](O)COc1ccccc1,0.0 +O=C(Nc1ccc(S(=O)(=O)Nc2ccc(CC[NH2+]C[C@H](O)COc3ccc(O)cc3)cc2)cc1)OCc1ccccc1,0.0 +O=c1[nH]c2ccc(N[C@H](COc3cncc(-c4ccc5[nH]c(=O)oc5c4)c3)Cc3c[nH]c4ccccc34)cc2o1,0.0 +O=C1Nc2ccc(N[C@H](COc3cncc(-c4ccc5c(c4)C(=O)C(=O)N5)c3)Cc3c[nH]c4ccccc34)cc2C1=O,0.0 +O=c1[nH]c2ccc(N[C@H](COc3cncc(-c4ccc5[nH]c(=O)[nH]c5c4)c3)Cc3c[nH]c4ccccc34)cc2[nH]1,0.0 +O=C1Cc2cc(N[C@H](COc3cncc(-c4ccc5c(c4)CC(=O)N5)c3)Cc3c[nH]c4ccccc34)ccc2N1,0.0 +c1ccc2c(C[C@@H](COc3cncc(-c4ccc5nonc5c4)c3)Nc3ccc4nonc4c3)c[nH]c2c1,0.0 +O=c1[nH]c2ccc(N[C@H](COc3cncc(-c4ccc5[nH]c(=O)sc5c4)c3)Cc3c[nH]c4ccccc34)cc2s1,0.0 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4ccc5c(c4)OC(F)(F)C(F)(F)O5)c3)cc12,0.0 +O=C1Cc2ccc(N[C@H](COc3cncc(-c4ccc5c(n4)NC(=O)C5)c3)Cc3c[nH]c4ccccc34)nc2N1,0.0 +Nc1ncnc2nc(-c3ccc(C[N@H+]4CC[C@H](c5nc6ccc(F)cc6[nH]5)CC4)cc3)c(-c3ccccc3)cc12,0.0 +CC(C)(Cc1ccccc1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnc(C#Cc4ccccc4)cc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +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 +O=C1NCCc2nc(-c3ccc(C[N@H+]4CC[C@H](c5n[nH]c(-c6ccccn6)n5)CC4)cc3)c(-c3ccccc3)cc21,0.0 +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 +c1ccc2c(C[C@@H](COc3cncc(-c4cc5cnccc5s4)c3)Nc3cc4cnccc4s3)c[nH]c2c1,0.0 +Cc1n[nH]c2ccc(-c3cc(OC[C@@H]([NH3+])Cc4ccccc4)cnc3-c3cc(Cl)ccc3O)cc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)/C(=C/c2ccc[nH]2)C(=O)N3)c1)Cc1ccccc1,0.0 +N#Cc1cnc(-c2ccc(C[N@H+]3CC[C@H](c4nc5ccc(F)cc5[nH]4)CC3)cc2)c(-c2ccccc2)c1,0.0 +CC(C)(Cc1c[nH]c2ccccc12)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +c1ccc2c(C[C@@H](COc3cncc(-c4cc5ccncc5s4)c3)Nc3cc4ccncc4s3)c[nH]c2c1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](Cc2ccco2)C(=O)N3)c1)Cc1ccccc1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)/C(=C\c2ccco2)C(=O)N3)c1)Cc1ccccc1,0.0 +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 +Nc1n[nH]c2nc(-c3ccc(C[N@H+]4CC[C@H](n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)cc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnc(-c4ccccc4)cc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3ncccc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +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](CNc1nnc(-c2ccc3[nH]nc(C4CC4)c3c2)s1)Cc1ccc(C(F)(F)F)cc1,0.0 +Cn1cccc1-c1n[nH]c2cnc(-c3cncc(OC[C@@H]([NH3+])Cc4ccccc4)c3)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 +CC(C)=C1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3[nH]c(=O)oc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2c[nH]c4ccccc24)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +CC(C)(Cc1cc[nH]c1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +Nc1noc2ccc(-c3cnc(NC[C@@H]([NH3+])Cc4ccc(C(F)(F)F)cc4)s3)cc12,0.0 +c1ccc(-c2nc3ccccc3nc2-c2ccc(C[N@H+]3CC[C@H](c4cc(-c5ccncc5)[nH]n4)CC3)cc2)cc1,0.0 +[NH3+][C@H](COc1cncc(-c2cc3c(-c4ccco4)n[nH]c3cn2)c1)Cc1ccccc1,0.0 +Nn1nnc2ccc(-c3cnc(NC[C@@H]([NH3+])Cc4ccc(C(F)(F)F)cc4)s3)cc21,0.0 +O=c1[nH]ccc2nc(-c3ccc(C[N@H+]4CC[C@H](c5n[nH]c(-c6ncccn6)n5)CC4)cc3)c(-c3ccccc3)cc12,0.0 +Fc1ccc2nc([C@H]3CC[N@H+](Cc4ccc(-c5ncc(-c6nnn[n-]6)cc5-c5ccccc5)cc4)CC3)[nH]c2c1,0.0 +c1ccc(-c2cc3ccncc3nc2-c2ccc(C[N@H+]3CC[C@H](c4n[nH]c(-c5ccccn5)n4)CC3)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=C1NCCc2nc(-c3ccc(C[N@H+]4CC[C@H](c5n[nH]c(-c6ccccn6)n5)CC4)cc3)c(-c3ccccc3)cc21,0.0 +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 +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 +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 +O=c1[nH]nc2c3cc(-c4ccccc4)c(-c4ccc(C[N@H+]5CC[C@H](c6n[nH]c(-c7ccccn7)n6)CC5)cc4)nc3ccn12,0.0 +O=c1[nH]ccc2nc(-c3ccc(C[N@H+]4CC[C@H](c5n[nH]c(-c6cnccn6)n5)CC4)cc3)c(-c3ccccc3)cc12,0.0 +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 +Cn1nc(N)c2cc(-c3ccccc3)c(-c3ccc(C[N@H+]4CC[C@H](n5c(=O)[nH]c6ccccc65)CC4)cc3)nc21,0.0 +O=c1[nH]ccc2nc(-c3ccc(C[N@H+]4CC[C@H](c5n[nH]c(-c6ncccn6)n5)CC4)cc3)c(-c3ccccc3)cc12,0.0 +c1ccc(-c2cc3ccncc3nc2-c2ccc(C[N@H+]3CC[C@H](c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1,0.0 +CC(C)Cc1nc(-c2ccccc2)c(-c2ccc(C[N@H+]3CC[C@H](n4c(=O)[nH]c5ccccc54)CC3)cc2)[nH]c1=O,0.0 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+CS(=O)(=O)c1ccccc1-c1ccc2c(c1)CCN2C(=O)[C@@H]1CC(C(F)(F)F)=NN1c1ccc2onc(N)c2c1,0.0 +Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4C[n+]4ccccc4)cc3F)cc12,0.0 +[O-][n+]1ccccc1C(F)(F)CNc1nccc2oc(Cc3ccccc3-n3cnnn3)nc12,0.0 +[NH2+]=C(c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3cc(Cl)ccc3c2)c(F)c1)N1CCCCC1,0.0 +NC1=[NH+]CCCCN1Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1,0.0 +NC(=[NH2+])c1cccc(-n2nc(Cn3cncn3)cc2C(=O)Nc2ccc(-n3cnc4ccccc43)cc2)c1,0.0 +NC(=[NH2+])c1cccc(C2=C(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)[C@@H](Cn3cnnn3)ON2)c1,0.0 +NC(=[NH2+])c1cccc(C2=NO[C@](Cn3ncnn3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C2)c1,0.0 +[NH2+]=C(c1ccc(NC(=O)c2nnnn2-c2ccc3cc(Cl)ccc3c2)c(F)c1)N1CCCC1,0.0 +Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4Cn4ccnc4)cc3F)cc12,0.0 +NC(=[NH2+])c1cccc(-n2nc(Cn3cnnn3)cc2C(=O)Nc2ccc(-n3cnc4ccccc43)cc2)c1,0.0 +NC(=[NH2+])c1cccc(C2=NO[C@](Cn3cnnn3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)c1,0.0 +O=C(NCc1cccc(-c2cccc(-c3cc4c[nH+]ccc4[nH]3)c2O)c1)[C@H](O)c1ccccc1,0.0 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+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+])c1ccc2ccc(CN(CCc3c[nH]c[nH+]3)C(=O)c3cccc4ccccc34)cc2c1,0.0 +NC(=[NH2+])c1ccc2ccc(CN(CCCN3CCOCC3)C(=O)c3cccc4ccccc34)cc2c1,0.0 +O=C(NCc1cccc(-c2cccc(-c3cc4c[nH+]ccc4[nH]3)c2O)c1)Nc1cccnc1,0.0 +C[C@H](NC(=O)CNC(=O)Nc1ccc(C(N)=[NH2+])cc1)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 +NC(=[NH2+])c1ccc2ccc(CN(CCc3ccc(F)cc3)C(=O)c3cccc4ccccc34)cc2c1,0.0 +C[N@@H+]1CCC[C@@H]1CCN(Cc1ccc2ccc(C(N)=[NH2+])cc2c1)C(=O)c1cccc2ccccc12,0.0 +O=C(NCCc1cccs1)NCc1cccc(-c2cccc(-c3cc4c[nH+]ccc4[nH]3)c2O)c1,0.0 +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]1CCCC[N@@H+]1CCCN(Cc1ccc2ccc(C(N)=[NH2+])cc2c1)C(=O)c1cccc2ccccc12,0.0 +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(CCN(Cc2ccc3ccc(C(N)=[NH2+])cc3c2)C(=O)c2cccc3ccccc23)cc1OC,0.0 +NC(=O)NCc1cccc(-c2cccc(-c3cc4c[nH+]ccc4[nH]3)c2O)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)Nc1cccs1,0.0 +C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(N)=[NH2+])cc1)c1cccc(OCc2ccccc2)c1,0.0 +C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(N)=[NH2+])cc1)c1ccc(OCc2cccc(Cl)c2)cc1,0.0 +CC(C)CNC(=O)c1ccc(Oc2nc(Oc3cccc(C(N)=[NH2+])c3)c(F)c(N(C(C)C)C(C)C)c2F)c(C(=O)[O-])c1,0.0 +C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(N)=[NH2+])cc1)c1ccc(N2CCOCC2)c(C(F)(F)F)c1,0.0 +NC(=[NH2+])c1ccc2ccc(CN(CCCc3ccccc3)C(=O)c3cccc4ccccc34)cc2c1,0.0 +O=C(NCc1cccc(-c2cccc(-c3cc4c[nH+]ccc4[nH]3)c2O)c1)Nc1ccsc1,0.0 +CC(C)N(c1c(F)c(Oc2cccc(C(N)=[NH2+])c2)nc(Oc2ccc(-c3ccccc3)cc2C(=O)[O-])c1F)C(C)C,0.0 +NC(=[NH2+])c1ccc2ccc(CN(CCc3ccccn3)C(=O)c3cccc4ccccc34)cc2c1,0.0 +NC(=[NH2+])c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NCc3ccccc3)c2=O)cc1,0.0 +COc1cccc(COc2ccc([C@@H](C)NC(=O)CNC(=O)Nc3ccc(C(N)=[NH2+])cc3)cc2)c1,0.0 +C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(N)=[NH2+])c(F)c1)c1ccc2c(c1)NC(=O)CO2,0.0 +Cn1c(-c2ccccc2-c2cccc(NCC(=O)[O-])c2)nc(-c2ccccc2)c1-c1ccccc1,0.0 +O=C([O-])CNc1cccc(-c2ccccc2-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c1,0.0 +Cn1c(-c2ccccc2-c2cccc(OCC(=O)[O-])c2)nc(-c2ccccc2)c1-c1ccccc1,0.0 +O=C([O-])COc1cccc(-c2ccccc2-c2cc(-c3ccccc3)c(-c3ccccc3)o2)c1,0.0 +O=C([O-])COc1cccc(-c2ccccc2-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c1,0.0 +O=C([O-])COc1cccc(-c2ccccc2-c2cc(-c3ccccc3)c(-c3ccccc3)[nH]2)c1,0.0 +O=C([O-])COc1cccc(-c2ccccc2-c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1,0.0 +CCc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1-c1cccc(C(=O)[O-])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 +O=C([O-])c1cccc2c3c(n(Cc4cccc(F)c4)c12)CCCCC3,0.0 +NC(=O)c1ccccc1Cn1c2c(c3cccc(C(=O)[O-])c31)CCCCC2,0.0 +CC(C)Cn1c(-c2ccccc2-c2cccc(NCC(=O)[O-])c2)nc(-c2ccccc2)c1-c1ccccc1,0.0 +O=C([O-])c1ccc2c3c(n(Cc4ccccc4)c2c1)CCCC3,0.0 +O=C([O-])c1cccc2c3c(n(Cc4ccccc4C(F)(F)F)c12)CCCCC3,0.0 +O=C([O-])c1cccc2c3c(n(Cc4ccccc4C(F)(F)F)c12)CCCC3,0.0 +O=C([O-])c1cccc2c3c(n(Cc4ccccc4)c12)CCCCC3,0.0 +O=C([O-])C(=O)c1cccc(OCc2ccccc2Cl)c1OCc1ccccc1Cl,0.0 +O=C([O-])c1cccc2c3c(n(Cc4ccccc4F)c12)CCCCC3,0.0 +O=C([O-])c1cccc2c3c(n(Cc4ccc(F)cc4)c12)CCCC3,0.0 +O=C([O-])c1cccc2c3c(n(Cc4ccc(F)cc4)c12)CCCCC3,0.0 +COc1cccc(Cn2c3c(c4cccc(C(=O)[O-])c42)CCCC3)c1,0.0 +O=C([O-])c1cccc2c3c(n(Cc4ccccc4F)c12)CCCC3,0.0 +O=C([O-])c1cccc2c3c(n(Cc4cccc(F)c4)c12)CCCC3,0.0 +O=C([O-])[C@@H](O)c1cccc(OCc2ccccc2Cl)c1OCc1ccccc1Cl,0.0 +O=C([O-])c1cccc2c3c(n(Cc4ccccc4)c12)CCCC3,0.0 +O=C([O-])c1cccc2c3c(n(Cc4ccccc4)c12)CCC3,0.0 +COc1ccccc1Cn1c2c(c3cccc(C(=O)[O-])c31)CCCC2,0.0 +O=C([O-])c1cccc(OCc2ccc(Cl)cc2Cl)c1OCc1ccc(Cl)cc1Cl,0.0 +O=C([O-])Cc1cccc(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 +CCCCCCCCCCCCCCCC(=O)[O-],0.0 +CN(c1cccc(CNc2nc(Nc3ccc4c(c3)CC(=O)N4)ncc2C(F)(F)F)c1)S(C)(=O)=O,0.0 +CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4c(c3)CC(=O)N4)ncc2C(F)(F)F)c1,0.0 +Nc1ncc(NC(=O)c2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2Cl)cc1Cl,0.0 +CN(c1ccccc1CNc1nc(Nc2ccc3c(c2)CNC3=O)ncc1C(F)(F)F)S(C)(=O)=O,0.0 +CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4c(c3)CCC(=O)N4)ncc2C(F)(F)F)c1,0.0 +O=C1Cc2cc(Nc3ncc(C(F)(F)F)c(NCc4ccccc4S(=O)(=O)N4CCCC4)n3)ccc2N1,0.0 +CCS(=O)(=O)[N-]c1ccc2c(c1)/C(=C(/Nc1ccc(C[NH+]3CCCCC3)cc1)c1ccccc1)C(=O)N2,0.0 +Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12,0.0 +C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4,0.0 +CS(=O)(=O)c1ccccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F,0.0 +COc1cc(Nc2ncc3ccn(-c4cccc(-c5nnn[n-]5)c4)c3n2)cc(OC)c1OC,0.0 +CCNC(=O)CCc1cccc(-n2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)c1,0.0 +O=C1Cc2cc(Nc3ncc(C(F)(F)F)c(N[C@@H]4CCCCNC4=O)n3)ccc2N1,0.0 +COc1cc(Nc2ncc3ccn(-c4cccc(CCc5nnn[n-]5)c4)c3n2)cc(OC)c1OC,0.0 +Cc1cc([C@H]2CC[N@H+](CCCF)CC2)cc2[nH]c(-c3c(NCCn4cc(Cl)cn4)cc[nH]c3=O)nc12,0.0 +COc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NCC[NH+]5CCCC5)c4)c3n2)cc(OC)c1OC,0.0 +Cc1cc(N2CCOCC2)cc2nc(-c3c(NC[C@@H](O)c4ccccc4Cl)cc[nH]c3=O)[nH]c12,0.0 +COc1cc(Nc2ncc3ccn(-c4cccc(C(F)(F)F)c4)c3n2)cc(OC)c1OC,0.0 +O=C1Cc2cc(Nc3ncc(C(F)(F)F)c(NCc4ccccc4)n3)ccc2N1,0.0 +COc1cc(Nc2ncc3ccn(-c4cccc(CC(=O)NC5CC5)c4)c3n2)cc(OC)c1OC,0.0 +Cc1cc(N2CCN(CCC#N)CC2)cc2nc(-c3c(NC[C@@H](O)c4ccccc4Cl)cc[nH]c3=O)[nH]c12,0.0 +C[NH+](C)[C@@H]1CCC[C@H]1Nc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F,0.0 +c1ccc(-n2ccc3cnc(Nc4cccc5c4CCCC5)nc32)nc1,0.0 +COc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NCCO)c4)c3n2)cc(OC)c1OC,0.0 +COc1cc(Nc2ncc3ccn(-c4cccc(Cc5nnn[n-]5)c4)c3n2)cc(OC)c1OC,0.0 +COC(=O)CNC(=O)Cc1cccc(-n2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)c1,0.0 +C[NH+](C)[C@@H]1CCC[C@H]1Nc1nc(Nc2ccc3c(c2)CCCNC3=O)ncc1C(F)(F)F,0.0 +CNC(=O)c1cccc(-n2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)c1,0.0 +O=C1CCc2cc(Nc3ncc(C(F)(F)F)c(NCc4ccccn4)n3)ccc2N1,0.0 +COc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NCCCO)c4)c3n2)cc(OC)c1OC,0.0 +COc1cc(Nc2ncc3ccn(-c4cccc(CC(=O)[O-])c4)c3n2)cc(OC)c1OC,0.0 +COc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NC5CC5)c4)c3n2)cc(OC)c1OC,0.0 +CCNC(=O)c1cccc(-n2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)c1,0.0 +O=C1Cc2cc(Nc3ncc(C(F)(F)F)c(NCc4ccccn4)n3)ccc2N1,0.0 +COc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NCCNC(C)=O)c4)c3n2)cc(OC)c1OC,0.0 +COc1cc(Nc2ncc3ccn(-c4cccc(CCC(=O)[O-])c4)c3n2)cc(OC)c1OC,0.0 +CNC(=O)CCc1cccc(-n2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)c1,0.0 +CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O,0.0 +COc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NCC[NH3+])c4)c3n2)cc(OC)c1OC,0.0 +COc1cc(Nc2ncc3ccn(-c4ccc(C)cc4)c3n2)cc(OC)c1OC,0.0 +COc1cc(Nc2ncc3ccn(-c4cccc(C(=O)[O-])c4)c3n2)cc(OC)c1OC,0.0 +COc1cc(Nc2ncc3ccn(-c4cccc(CCC(=O)[O-])n4)c3n2)cc(OC)c1OC,0.0 +COC(=O)CNC(=O)CCc1cccc(-n2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)c1,0.0 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+C[N@@H+]1CCC[C@@H]1CCNc1nc2cc(/N=C(\N)c3cccs3)ccc2s1,0.0 +Nc1cccc(-c2ccc(OCC[NH+]3CCCC3)c3c2CCC3)[nH+]1,0.0 +C[NH+]1CCN(CCOc2ccc(-c3cccc(N)[nH+]3)c3c2CCC3)CC1,0.0 +N/C(=N\c1ccc2nc(NCCN3CCOCC3)sc2c1)c1cccs1,0.0 +C[N@@H+]1CC[C@@H](Oc2ccc(-c3cccc(N)[nH+]3)c3ccccc23)C1,0.0 +[NH2+]=C1Nc2cc(CCC[NH2+]Cc3cccc(Cl)c3)ccc2[C@H]2CCC[C@@H]12,0.0 +C[NH+](C)CCOc1ccc(-c2cccc(N)[nH+]2)c2c1CCCCC2,0.0 +Nc1cccc(-c2ccc(OCC[NH+]3CCCC3)c3c2CCCC3)[nH+]1,0.0 +C[NH+](C)CCOc1ccc(-c2cccc(N)[nH+]2)c2ccccc12,0.0 +[NH2+]=C(Nc1ccc(CCNCc2cccc(Cl)c2)cc1)c1cccs1,0.0 +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]2OCC[NH2+]CCOc2cccc(F)c2)c1,0.0 +N/C(=N\c1ccc2nc(N)sc2c1)c1cccs1,0.0 +C[NH+](C)CCOc1ccc(-c2cccc(N)[nH+]2)c2c1CCCC2,0.0 +CCCN(CCc1cccc(-c2ccccc2)c1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]1NC(C)=O,0.0 +CCCN(CCc1ccc(Cc2ccccc2)cc1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]1NC(C)=O,0.0 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+[NH2+]=C1Nc2cc(CCC[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]2NCCOCCc2cccc(F)c2)c1,0.0 +Nc1cccc(-c2ccc(OCC[NH+]3CCCC3)c3c2CCCC3)[nH+]1,0.0 +C[N@@H+]1CCC[C@@H]1CCNc1nc2cc(/N=C(\N)c3cccs3)ccc2s1,0.0 +Nc1cccc(-c2ccc(OCC[NH+]3CCCC3)c3c2CCC3)[nH+]1,0.0 +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)c2c1CCCCC2,0.0 +C[NH+](C)CCOc1ccc(-c2cccc(N)[nH+]2)c2ccccc12,0.0 +C[NH+](C)CCOc1ccc(-c2cccc(N)[nH+]2)c2c1CCCC2,0.0 +Cc1cc(N)[nH+]c(C[C@@H]2C[NH2+]C[C@@H]2OCC[NH2+]CCOc2cccc(F)c2)c1,0.0 +N/C(=N\c1ccc2nc(NCCN3CCOCC3)sc2c1)c1cccs1,0.0 +C[NH+](C)CCOc1ccc(-c2cccc(N)[nH+]2)c2c1CCC2,0.0 +CN(Cc1cc(Cl)ccc1[N+](=O)[O-])[C@H]1CC[N@H+](C)CC1,0.0 +[NH2+]=C(Nc1ccc(CCNCc2cccc(Cl)c2)cc1)c1cccs1,0.0 +CCCN(CCc1cccc(-c2ccccc2)c1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]1NC(C)=O,0.0 +CCCN(CCc1ccc(Cc2ccccc2)cc1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]1NC(C)=O,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 +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 +CC(=O)N[C@H]1[C@H]([N@H+](C)CCc2ccccc2)C=C(C(=O)[O-])C[C@@H]1N,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 +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[C@H](CCc1ccccc1)O[C@@H]1C=C(C(=O)[O-])C[C@H]([NH3+])[C@H]1NC(C)=O,0.0 +CCN(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]1[C@H]([N@H+](C)C2CCCCC2)C=C(C(=O)[O-])C[C@@H]1N,0.0 +CC(=O)N[C@H]1[C@H]([NH+]2CCCCCCCC2)C=C(C(=O)[O-])C[C@@H]1N,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 +CC[C@@H](CCC1CCCCC1)O[C@@H]1C=C(C(=O)[O-])C[C@H]([NH3+])[C@H]1NC(C)=O,0.0 +CC[C@@H]1CC[C@H](CC)N1C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]1NC(C)=O,0.0 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+C[C@H](Cc1c[nH]c2c(OCc3ccccc3)cccc12)[NH2+]C[C@H](O)c1cccc([N-]S(=O)(=O)c2cccs2)c1,0.0 +O=S(=O)(CCc1ccccc1)[N-]c1ccc(CC[NH2+]C[C@H](O)COc2ccc(O)cc2)cc1,0.0 +O=S(=O)(CCCc1ccccc1)[N-]c1ccc(CC[NH2+]C[C@H](O)COc2ccc(O)cc2)cc1,0.0 +O=CNc1cc([C@@H](O)C[NH2+]CCc2ccc(OCCc3ccccc3)cc2)ccc1O,0.0 +O=CNc1cc([C@@H](O)C[NH2+]CCc2ccc(OCCCc3ccccc3)cc2)ccc1O,0.0 +CC(C)(Cc1ccc(Oc2ccc(C(N)=O)cn2)cc1)[NH2+]C[C@H](O)COc1cccc2[nH]c(=O)n(CCC3CCCC3)c12,0.0 +O=c1ccc2c([C@@H](O)C[NH2+]C3Cc4ccccc4C3)ccc([O-])c2[nH]1,0.0 +O=C(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1cccc2ccnn12,0.0 +O=C(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1cccc(CCc2ccccc2)c1,0.0 +N#CN/C(=N\c1cccc2ccccc12)Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1,0.0 +O=C(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1cccc(CCn2cccc2)c1,0.0 +C[NH+](C)CC/C=C1/c2ccccc2COc2ccccc21,0.0 +C[C@H](Cc1ccc(OCc2no[n+]([O-])c2C(N)=O)cc1)[NH2+]C[C@@H](O)c1cc(O)cc(O)c1,0.0 +O[C@@H](C[NH2+]CCc1ccc(NC(=S)NCCc2ccccc2)cc1)COc1ccccc1,0.0 +O[C@@H](C[NH2+]CCc1ccc(NC(=S)Nc2ccccc2)cc1)COc1ccccc1,0.0 +O=S(=O)(Cc1ccccc1)Nc1ccc(CC[NH2+]C[C@H](O)COc2ccc(O)cc2)cc1,0.0 +CCC[NH2+]C[C@@H](O)COc1ccc2c(=O)cc(-c3ccccc3)oc2c1,0.0 +O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)COc2ccccc2)cc1)c1ccccc1,0.0 +O=C(Nc1ccc(S(=O)(=O)Nc2ccc(CC[NH2+]C[C@H](O)COc3ccc(O)cc3)cc2)cc1)c1ccccc1,0.0 +O[C@@H](C[NH2+]CCOc1ccc(-c2csc(-c3ccccc3)n2)cc1)c1cccnc1,0.0 +O=c1[nH]c2c([O-])ccc([C@@H](O)C[NH2+][C@@H]3CCCc4ccccc43)c2s1,0.0 +O[C@@H](C[NH2+]CCc1ccc(NC(=S)NC2CCCCC2)cc1)COc1ccccc1,0.0 +O=S(=O)(Nc1ccccc1)c1ccc(CC[NH2+]C[C@@H](O)COc2ccccc2)cc1,0.0 +O=CNc1cc([C@@H](O)C[NH2+]CCc2cccc(OCCCOc3ccccc3)c2)ccc1O,0.0 +O=CNc1cc([C@@H](O)C[NH2+]CCc2cccc(OCCCCc3ccccc3)c2)ccc1O,0.0 +OCCCC[NH+]1CCN([C@@H]2C[C@@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1,0.0 +C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)[NH2+]C[C@H](O)c1cccc(NC/C=C/c2ccccc2)c1,0.0 +O=CNc1cc([C@@H](O)C[NH2+]CCc2ccc(Oc3ccccc3)cc2)ccc1O,0.0 +C[C@H](Cc1ccc(OCc2nonc2C(N)=O)cc1)[NH2+]C[C@@H](O)c1cc(O)cc(O)c1,0.0 +O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(COc3ccc(F)cc3)n2)cc1,0.0 +O=C(Nc1ccc(CC[NH2+]C[C@H](O)COc2ccccc2)cc1)c1ccccc1,0.0 +O[C@@H](C[NH2+]CCc1ccc(NC(=S)NCc2ccccc2)cc1)COc1ccccc1,0.0 +O=C(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1cccc(-c2ccccc2)c1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](C2CC2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +CC(C)(Cc1ccccc1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)C(F)(F)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +CC(C)(Cc1cc[nH]c1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +O=c1[nH]c2ccc(N[C@H](COc3cncc(-c4ccc5[nH]c(=O)[nH]c5c4)c3)Cc3c[nH]c4ccccc34)cc2[nH]1,0.0 +CC(C)(Cc1ccco1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +O=c1[nH]c2ccc(N[C@H](COc3cncc(-c4ccc5[nH]c(=O)oc5c4)c3)Cc3c[nH]c4ccccc34)cc2o1,0.0 +CC(C)(Cc1cccnc1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +O=C1Cc2cc(N[C@H](COc3cncc(-c4ccc5c(c4)CC(=O)N5)c3)Cc3c[nH]c4ccccc34)ccc2N1,0.0 +CC(C)(Cc1c[nH]c2ccccc12)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +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 +c1ccc2c(C[C@@H](COc3cncc(-c4ccc5nonc5c4)c3)Nc3ccc4nonc4c3)c[nH]c2c1,0.0 +CC(C)(Cc1cccs1)[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](c2c[nH]c4ccccc24)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](Cc2ccco2)C(=O)N3)c1)Cc1ccccc1,0.0 +CC(C)(Cc1ccc[nH]1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +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](COc1cncc(-c2ccc3c(c2)C(=O)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +CCn1c(-c2nonc2N)nc2c(-c3ccccc3)ncc(OCCC[NH3+])c21,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3[nH]nc(-c4ccccc4)c3c2)c1)Cc1c[nH]c2ccccc12,0.0 +CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CNCCc4n[nH]c(-c5ccccc5)n4)cc3)nc2n1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3ncccc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +CC(C)(CC1CC1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +Cc1n[nH]c2cnc(-c3cncc(OC[C@@H]([NH3+])Cc4cccc(C(F)(F)F)c4)c3)cc12,0.0 +[NH3+][C@H](COc1cnc2ccc(-c3ccncc3)cc2c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3nnccc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +NC1(C(=O)NCc2ccc(Cl)cc2Cl)CCN(c2ncnc3[nH]ccc23)CC1,0.0 +[NH3+][C@H](COc1cnc(-c2ccco2)c(-c2ccc3cnccc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3[nH]nc(C4CC4)c3c2)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3[nH]c(=O)sc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](CNc1nnc(-c2ccc3cnccc3c2)o1)Cc1ccc(C(F)(F)F)cc1,0.0 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4cccc(OCC5CC[NH2+]CC5)c4)c3)cc12,0.0 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])c4ccccc4)c3)cc12,0.0 +C/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1ccc[nH]1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnccc3c2)c1)Cc1csc2ccccc12,0.0 +CCc1ncc(OC[C@@H]([NH3+])Cc2c[nH]c3ccccc23)cc1-c1ccc2cnccc2c1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3[nH]nc(-c4ccc[nH]4)c3c2)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2ccco2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnccc3c2)c1)Cc1ccccc1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnc(-c4ccco4)cc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnc(-c4ccccc4)cc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](CNc1cc(-c2ccc3cnccc3c2)no1)Cc1ccc(C(F)(F)F)cc1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnccc3c2)c1)Cc1n[nH]c2ccccc12,0.0 +CCn1c(-c2nonc2N)nc2c(-c3cc[nH]c3)ncc(OCCC[NH3+])c21,0.0 +CCn1c(-c2nonc2N)nc2c(-c3ccoc3)ncc(OCCC[NH3+])c21,0.0 +Cn1nnnc1-c1cnc(-c2ccc(C[N@H+]3CC[C@H](n4c(=O)[nH]c5ccccc54)CC3)cc2)c(-c2ccccc2)c1,0.0 +NC(=O)Nc1ccc2c(c1)/C(=C/c1cc(C(=O)NCC[NH+]3CCCCC3)c[nH]1)C(=O)N2,0.0 +NC(=O)Nc1ccc2c(c1)/C(=C/c1cc(C(=O)NCCc3ccncc3)c[nH]1)C(=O)N2,0.0 +NC(=O)Nc1ccc2c(c1)/C(=C/c1cc(C(=O)NCCc3c[nH+]c[nH]3)c[nH]1)C(=O)N2,0.0 +NC(=O)Nc1ccc2c(c1)/C(=C/c1cc(C(=O)NCCN3CCOCC3)c[nH]1)C(=O)N2,0.0 +C/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1cc(CNC(=O)c2ccncc2)c[nH]1,0.0 +CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CNCCc4n[nH]c(-c5ccccc5)n4)cc3)nc2n1,0.0 +Cn1nnnc1-c1cnc(-c2ccc(C[N@H+]3CC[C@H](n4c(=O)[nH]c5ccccc54)CC3)cc2)c(-c2ccccc2)c1,0.0 +[NH3+]C1(C(=O)NCc2ccc(Cl)cc2)CCN(c2ncnc3nc([O-])[nH]c23)CC1,0.0 +[NH3+]C1(Cc2ccc3ccccc3c2)CCN(c2ncnc3[nH]ccc23)CC1,0.0 +CSc1ncc2cc(-c3ccccc3)c(-c3ccc(C[NH2+]CCC(=O)c4ccccc4N)cc3)nc2n1,0.0 +Nc1ncnc2nc(-c3ccc(C[N@H+]4CC[C@H](c5nc6ccc(F)cc6[nH]5)CC4)cc3)c(-c3ccccc3)cc12,0.0 +NC1(C(=O)NCc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1,0.0 +NC1(C(=O)NCc2ccc(Cl)cc2)CCN(c2ccnc3[nH]ccc23)CC1,0.0 +C/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1cc(CNC(=O)CC[NH+]2CCCCC2)c[nH]1,0.0 +C/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1cc(CNC(=O)c2cccnc2)c[nH]1,0.0 +c1ccc(-c2cc3cnc(-n4ccnc4)nc3nc2-c2ccc(C[N@H+]3CC[C@H](c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1,0.0 +Cn1nnc(-c2ccc3nc(-c4ccccc4)c(-c4ccc(C[N@H+]5CC[C@H](n6c(=O)[nH]c7ccccc76)CC5)cc4)nc3c2)n1,0.0 +[NH3+][C@@H](c1ccc(Cl)cc1)c1ccc(-c2ncnc3nc[nH]c23)cc1,0.0 +[NH3+]C1(Cc2cccc3ccccc23)CCN(c2ncnc3[nH]ccc23)CC1,0.0 +[NH3+]C[C@H](c1ccc(Cl)cc1)c1ccc(-c2cn[nH]c2)cc1,0.0 +[NH3+]C1(c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1,0.0 +Cn1nc(N)c2cc(-c3ccccc3)c(-c3ccc(C[N@H+]4CC[C@H](n5c(=O)[nH]c6ccccc65)CC4)cc3)nc21,0.0 +CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC[C@@H]3CC[NH2+]C3)c21,0.0 +O=c1[nH]ccc2nc(-c3ccc(C[N@H+]4CC[C@H](c5n[nH]c(-c6ncccn6)n5)CC4)cc3)c(-c3ccccc3)cc12,0.0 +CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC3CC[NH2+]CC3)c21,0.0 +CSc1ncc2cc(-c3ccccc3)c(-c3ccc(C[N@H+]4CC[C@H](c5n[nH]c(-c6ccccn6)n5)CC4)cc3)nc2n1,0.0 +NC(=O)Nc1ccc2c(c1)/C(=C/c1cc(-c3cccc(C[NH3+])c3)c[nH]1)C(=O)N2,0.0 +O=C1NCCc2nc(-c3ccc(C[N@H+]4CC[C@H](c5n[nH]c(-c6ccccn6)n5)CC4)cc3)c(-c3ccccc3)cc21,0.0 +Nc1ncnc2nc(-c3ccc(C[N@H+]4CC[C@H](n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)cc12,0.0 +[NH3+]C1(c2ccc(Cl)cc2)CCN(c2ncnc3[nH]cnc23)CC1,0.0 +c1ccc(-c2cc3cccnc3nc2-c2ccc(C[N@H+]3CC[C@H](c4cc(-c5cccnc5)[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 +[NH3+]CC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]cnc23)CC1,0.0 +NC1(C(=O)N2CCc3ccccc3C2)CCN(c2ncnc3[nH]ccc23)CC1,0.0 +c1ccc(-c2cc3cccnc3nc2-c2ccc(C[N@H+]3CC[C@H](c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1,0.0 +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 +c1ccc(-c2cc3cccnc3nc2-c2ccc(C[N@H+]3CC[C@H](c4cc(-c5ccccn5)[nH]n4)CC3)cc2)cc1,0.0 +[NH3+][C@H](COc1cncc(/C=C/c2ccncc2)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+]C1(Cc2ccc(Cl)cc2Cl)CCN(c2ncnc3nc([O-])[nH]c23)CC1,0.0 +c1ccc(-c2cc3ncccc3nc2-c2ccc(C[N@H+]3CC[C@H](c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1,0.0 +CCn1c(-c2nonc2N)nc2cncc(CNC3CC[NH2+]CC3)c21,0.0 +O=C([O-])Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2ccc(-c3ccccc3)cc21,0.0 +C[C@@H](C(=O)[O-])c1cc(O)c2c(c1)CCc1ccccc1C2=O,0.0 +O=C([O-])Cc1ccc2c(c1)OCc1ccccc1C2=O,0.0 +O=C1NC(=O)/C(=C/c2ccc3oc(-c4ccccc4)cc(=O)c3c2)S1,0.0 +O=C([O-])Cc1nn(Cc2cc3ccccc3[nH]2)c(=O)c2ccccc12,0.0 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+C[C@H](NC(=O)[C@@H](CCc1cccc[n+]1[O-])NS(=O)(=O)Cc1ccccc1)C(=O)NCc1cc(Cl)ccc1C[NH3+],0.0 +NC(=[NH2+])c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-n3ccc4ccccc43)cc2F)c1,0.0 +[NH3+]Cc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCc1ccc(O)cc1)[NH2+]CC(=O)[O-],0.0 +Cc1cc2oc(Cc3ccccc3-n3cncn3)nc2c(NCC(F)(F)c2cccc[n+]2[O-])n1,0.0 +[O-][n+]1ccccc1C(F)(F)CNc1nccc2oc(Cc3ccccc3-n3cnnn3)nc12,0.0 +CCc1nc2ccc(OC3CCN(C(C)=[NH2+])CC3)cc2n1C/C=C/c1cccc(N)c1,0.0 +Cc1cc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc2c(NCC(F)(F)c2ccccn2)n1,0.0 +O=C1[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1ccc(-c2ccncc2)cc1F,0.0 +Clc1ccc(-n2cncn2)c(Cc2nc3c(NCC[C@H]4CCCC[N@H+]4Cc4ccccc4)nccc3o2)c1,0.0 +O=C1[C@H](NS(=O)(=O)c2cc3ccc(Cl)nc3s2)CCCN1c1ccc(-n2ccccc2=O)cc1F,0.0 +Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4C[NH+]4CC4)cc3F)cc12,0.0 +COc1ccc(-n2nc(C(F)(F)F)cc2C(=O)Cc2ccc(-c3ccccc3C[N@@H+]3CC[C@H](O)C3)cc2)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 +O=C(NCc1cccc(-c2cccc(-c3cc4c[nH+]ccc4[nH]3)c2O)c1)[C@@H](CO)c1ccccc1,0.0 +O=C(NCc1cccc(-c2cccc(-c3cc4c[nH+]ccc4[nH]3)c2O)c1)[C@H](O)c1ccccc1,0.0 +O=C(NCCc1ccccc1)NCc1cccc(-c2cccc(-c3cc4c[nH+]ccc4[nH]3)c2O)c1,0.0 +O=C(NCc1cccc(-c2cccc(-c3cc4c[nH+]ccc4[nH]3)c2O)c1)[C@H](CO)c1cccnc1,0.0 +NC(=[NH2+])c1ccc2nc(Cc3nc4ccccc4[nH]3)[nH]c2c1,0.0 +C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(N)=[NH2+])cc1)c1ccc(OCc2cccc(Cl)c2)cc1,0.0 +O=C(NCc1cccc(-c2cccc(-c3cc4c[nH+]ccc4[nH]3)c2O)c1)N(O)Cc1ccccc1,0.0 +COc1ccc([C@@H](Nc2ccc(C(N)=[NH2+])cc2)C(=O)NCc2ccccc2)cc1OC,0.0 +C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(N)=[NH2+])cc1)c1cccc(OCc2ccccc2)c1,0.0 +NC(=O)NCc1cccc(-c2cccc(-c3cc4c[nH+]ccc4[nH]3)c2O)c1,0.0 +O=C(NCc1cccc(-c2cccc(-c3cc4c[nH+]ccc4[nH]3)c2O)c1)Nc1cccnc1,0.0 +COc1cc([C@@H](Nc2ccc(C(N)=[NH2+])cc2)C(=O)N[C@H](C(=O)[O-])c2ccccc2)ccc1OCc1ccccc1,0.0 +CCCCCNC(=O)NCc1cccc(-c2cccc(-c3cc4c[nH+]ccc4[nH]3)c2O)c1,0.0 +C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(N)=[NH2+])cc1)c1ccc(Cc2ccccc2)cc1,0.0 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+O=c1[nH]c2c([O-])ccc([C@@H](O)C[NH2+][C@@H]3CCCc4ccccc43)c2s1,0.0 +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 +C[C@@H]([NH2+]C[C@H](O)c1ccc([O-])c2[nH]c(=O)sc12)c1ccc2ccccc2c1,0.0 +CS(=O)(=O)[N-]c1ccc(C(=O)NCC[NH2+]C[C@@H](O)COc2cccc3ccccc23)cc1,0.0 +O=CNc1cc([C@@H](O)C[NH2+]CCc2ccc(OCCCCc3ccccc3)cc2)ccc1O,0.0 +O=S(=O)(Cc1ccccc1)Nc1ccc(CC[NH2+]C[C@H](O)COc2ccc(O)cc2)cc1,0.0 +C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)[NH2+]C[C@H](O)c1cccc(NCc2ccc3ccccc3c2)c1,0.0 +O=S(=O)(Nc1ccccc1)c1ccc2c(c1)CCN2c1noc(CCCC2CCCC2)n1,0.0 +O=CNc1cc([C@@H](O)C[NH2+]CCc2ccc(OCCc3ccccc3)cc2)ccc1O,0.0 +O=S(=O)(CCc1ccccc1)[N-]c1ccc(CC[NH2+]C[C@H](O)COc2ccc(O)cc2)cc1,0.0 +O=C(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2ccccc2)cc1,0.0 +C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)[NH2+]C[C@H](O)c1cccc(NC(=O)c2ccccc2)c1,0.0 +C[C@H](Cc1ccc2[nH]c(C(=O)NCC3CCC3)cc2c1)[NH2+]C[C@H](O)c1ccc(O)c(CO)c1,0.0 +O=S(=O)(Nc1ccccc1)c1ccc(CC[NH2+]C[C@@H](O)COc2ccccc2)cc1,0.0 +O=CNc1cc([C@@H](O)C[NH2+]CCc2ccc(OCCCc3ccccc3)cc2)ccc1O,0.0 +CC(C)Nc1cc(-c2ccc(CC[NH2+]C[C@H](O)c3ccccc3)cc2)ccc1C(=O)[O-],0.0 +O=CNc1cc([C@@H](O)C[NH2+]CCc2cccc(OCCCOc3ccccc3)c2)ccc1O,0.0 +O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(Cc3cccc(F)c3)n2)cc1,0.0 +O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-n2ncc(Cc3cccc(F)c3)n2)cc1,0.0 +O=C(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1cccc2ccnn12,0.0 +O=CNc1cc([C@@H](O)C[NH2+]CCc2cccc(OCCCCc3ccccc3)c2)ccc1O,0.0 +C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)[NH2+]C[C@H](O)c1cccc(NC/C=C/c2ccccc2)c1,0.0 +N#CN/C(=N\c1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)Nc1cccc(C(N)=O)c1,0.0 +O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)COc2ccccc2)cc1)c1ccccc1,0.0 +C[NH2+]CCC=C1c2ccccc2CCc2ccccc21,0.0 +C[C@H](CCCCNC(=O)OCc1ccccc1)[NH2+]C[C@@H](O)c1ccc(O)c(O)c1,0.0 +CC(C)(Cc1c[nH]c2ccccc12)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +O=C1Cc2ccc(N[C@H](COc3cncc(-c4ccc5c(n4)NC(=O)C5)c3)Cc3c[nH]c4ccccc34)nc2N1,0.0 +O=C1Cc2cc(N[C@H](COc3cncc(-c4ccc5c(c4)CC(=O)N5)c3)Cc3c[nH]c4ccccc34)ccc2N1,0.0 +c1ccc2c(C[C@@H](COc3cncc(-c4ccc5nonc5c4)c3)Nc3ccc4nonc4c3)c[nH]c2c1,0.0 +O=c1[nH]c2ccc(N[C@H](COc3cncc(-c4ccc5[nH]c(=O)[nH]c5c4)c3)Cc3c[nH]c4ccccc34)cc2[nH]1,0.0 +O=c1[nH]c2ccc(N[C@H](COc3cncc(-c4ccc5[nH]c(=O)oc5c4)c3)Cc3c[nH]c4ccccc34)cc2o1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3[nH]nc(-c4ccccc4)c3c2)c1)Cc1c[nH]c2ccccc12,0.0 +CC(C)(Cc1cccnc1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4ccc5c(c4)OC(F)(F)C(F)(F)O5)c3)cc12,0.0 +O=C1Nc2ccc(N[C@H](COc3cncc(-c4ccc5c(c4)C(=O)C(=O)N5)c3)Cc3c[nH]c4ccccc34)cc2C1=O,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 +CC(C)(Cc1ccccn1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +CC(C)(Cc1cc[nH]c1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +CC(C)(Cc1cccs1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnc(C#Cc4ccccc4)cc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cnc(-c2ccco2)c(-c2ccc3cnccc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +CC(C)(Cc1ccc[nH]1)[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](c2ccco2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +COc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H]([NH3+])Cc5c[nH]c6ccccc56)c4)cc3c2cc1OC,0.0 +CC(C)(Cc1ccco1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3[nH]nc(-c4ccc[nH]4)c3c2)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3[nH]nc(-c4cccs4)c3c2)c1)Cc1c[nH]c2ccccc12,0.0 +O=c1[nH]c2ccc(N[C@H](COc3cncc(-c4ccc5[nH]c(=O)sc5c4)c3)Cc3c[nH]c4ccccc34)cc2s1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](C2CC2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +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](COc1cncc(-c2ccc3c(c2)CC(=O)N3)c1)Cc1ccccc1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnccc3c2)c1)Cc1csc2ccccc12,0.0 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4ccc5ccccc5c4)c3)cc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2ccccc2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4cccc(OCC5CC[NH2+]CC5)c4)c3)cc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2c[nH]c4ccccc24)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3[nH]nc(N4CCOCC4)c3c2)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnccc3c2)c1)Cc1ccccc1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnc(-c4ccco4)cc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +NC1(C(=O)NCc2ccc(Cl)cc2)CCN(c2ccnc3[nH]ccc23)CC1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](Cc2ccco2)C(=O)N3)c1)Cc1ccccc1,0.0 +CC(C)(CC1CC1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4cccc(OCCC5CC[NH2+]CC5)c4)c3)cc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2ccc[nH]2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +Cc1n[nH]c2cnc(-c3cncc(OC[C@@H]([NH3+])Cc4cccc(OCC5CC[NH2+]CC5)c4)c3)cc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2[nH]cc[nH+]2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2cccnc2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3[nH]nc(-c4nccs4)c3c2)c1)Cc1c[nH]c2ccccc12,0.0 +CC(C)(Cc1ccccc1)[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 +[NH3+][C@H](COc1cncc(-c2cc3c(-c4ccccc4)n[nH]c3cn2)c1)Cc1ccccc1,0.0 +[NH3+]C1(CNC(=O)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1,0.0 +NC1(C(=O)NCc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1,0.0 +NC1(C(=O)NCc2ccc(Cl)cc2)CCN(c2ccnc3[nH]ccc23)CC1,0.0 +Cc1n[nH]c2ccc(-c3cc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)cc12,0.0 +NC(=O)Nc1ccc2c(c1)/C(=C/c1cc(-c3cccc(C(=O)NCC[NH+]4CCCCC4)c3)c[nH]1)C(=O)N2,0.0 +[NH3+]C1(Cc2ccc3ccccc3c2)CCN(c2ncnc3[nH]ccc23)CC1,0.0 +[NH3+][C@H](COc1cncc(/C=C/c2ccncc2)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+]C1(COCc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1,0.0 +C#Cc1ncc(OC[C@@H]([NH3+])Cc2c[nH]c3ccccc23)cc1-c1ccc2cnccc2c1,0.0 +C/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1cc(CNC(=O)CC[NH+]2CCCCC2)c[nH]1,0.0 +CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OC[C@H]([NH3+])c3ccccc3)cc21,0.0 +CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCCC[NH2+]CCc3ccc(OC)cc3)c21,0.0 +[NH3+][C@H](Cc1ccccc1)c1ccc(-c2ncnc3nc[nH]c23)cc1,0.0 +[NH3+]C1(c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4cc5nc[nH]c5cc4nc3-c3ccccc3)cc2)CC1,0.0 +c1ccc(-c2cc3cccnc3nc2-c2ccc(C[N@H+]3CC[C@H](c4cc(-c5ccccn5)[nH]n4)CC3)cc2)cc1,0.0 +[NH3+]C[C@H](c1ccc(Cl)cc1)c1ccc(-c2cn[nH]c2)cc1,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3ncc(-c4nnn[n-]4)cc3-c3ccccc3)cc2)CC1,0.0 +[NH3+]C1(c2ccc(Cl)cc2)CCN(c2ncnc3[nH]cnc23)CC1,0.0 +Nc1ncnc2nc(-c3ccc(C[N@H+]4CC[C@H](n5cnc6c(N)ncnc65)CC4)cc3)c(-c3ccccc3)cc12,0.0 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+[NH2+]=C(c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCCC1,0.0 +Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4C[n+]4ccccc4)cc3F)cc12,0.0 +O=C1[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCCN1c1ccc(-n2ccccc2=O)cc1F,0.0 +O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(-c2ccccc2N2CCC(C(=O)[O-])CC2)cc1,0.0 +O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(-c2cccc(N3CCCC3)c2)cc1,0.0 +NS(=O)(=O)c1ccccc1-c1ccc(C(=O)NCCNC(=O)c2ccc(Cl)s2)cc1,0.0 +Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4C[NH+]4CC4)cc3F)cc12,0.0 +CS(=O)(=O)c1ccccc1-c1ccc(N2CC[C@@H](NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)c(F)c1,0.0 +Cc1nccn1-c1cccc(Oc2cc(C(=O)[O-])cc(Oc3cc(C(N)=[NH2+])ccc3O)n2)c1,0.0 +CC(=[NH2+])N1CCN(Cc2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)CC1,0.0 +[NH2+]=C1OCCN1Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1,0.0 +N/C(=N/O)N1CCC(CNC(=O)[C@@H]2CC[C@H]3CN(S(=O)(=O)C(c4ccccc4)c4ccccc4)CC(=O)N32)CC1,0.0 +C[C@H](NC(=O)[C@@H](CCc1ccccn1)NS(=O)(=O)Cc1ccccc1)C(=O)NCc1cc(Cl)ccc1C[NH3+],0.0 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+CC(C)(Cc1ccc(-c2ccccc2)cc1)[NH2+]C[C@@H](O)c1ccc(O)c2c1OCC(=O)N2,0.0 +C[C@H](Cc1c[nH]c2c(OCc3ccccc3)cccc12)[NH2+]C[C@H](O)c1cccc([N-]S(=O)(=O)c2cccs2)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)COc2ccc(O)cc2)cc1)c1ccc2ccccc2c1,0.0 +C[C@H](Cc1cccc2ccccc12)[NH2+]C[C@H](O)c1cc(O)cc(O)c1,0.0 +C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)[NH2+]C[C@H](O)c1cccc(NC(=O)c2ccccc2)c1,0.0 +O=C(NC1CCCCC1)N1CCC(Nc2ccc(CC[NH2+]C[C@H](O)COc3ccc(O)cc3)cc2)CC1,0.0 +O=C(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1cccc(-c2ncc[nH]2)c1,0.0 +O=C(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1cccc(-c2ccccc2)c1,0.0 +O=C(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(CCc2ccccc2)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 +O=C(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1cccc(CCn2cccc2)c1,0.0 +C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)[NH2+]C[C@H](O)c1cccc(OCc2ccccc2)c1,0.0 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+O=c1[nH]c2ccc(N[C@H](COc3cncc(-c4ccc5[nH]c(=O)oc5c4)c3)Cc3c[nH]c4ccccc34)cc2o1,0.0 +O=c1[nH]ccc2nc(-c3ccc(C[N@H+]4CC[C@H](c5n[nH]c(-c6ncccn6)n5)CC4)cc3)c(-c3ccccc3)cc12,0.0 +O=C1Cc2ccc(N[C@H](COc3cncc(-c4ccc5c(n4)NC(=O)C5)c3)Cc3c[nH]c4ccccc34)nc2N1,0.0 +O=C1Cc2cc(N[C@H](COc3cncc(-c4ccc5c(c4)CC(=O)N5)c3)Cc3c[nH]c4ccccc34)ccc2N1,0.0 +O=C([O-])c1ccc2nc(-c3ccccc3)c(-c3ccc(C[N@H+]4CC[C@H](n5c(=O)[nH]c6ccccc65)CC4)cc3)nc2c1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnc(-c4ccccc4)cc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +O=c1[nH]ccc2nc(-c3ccc(C[N@H+]4CC[C@H](c5n[nH]c(-c6cnccn6)n5)CC4)cc3)c(-c3ccccc3)cc12,0.0 +[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(-c3nc4ccccc4cc3-c3ccccc3)cc2)CC1,0.0 +Nc1n[nH]c2nc(-c3ccc(C[N@H+]4CC[C@H](n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)cc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2ccco2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +O=c1[nH]c2ccc(N[C@H](COc3cncc(-c4ccc5[nH]c(=O)sc5c4)c3)Cc3c[nH]c4ccccc34)cc2s1,0.0 +c1ccc2c(C[C@@H](COc3cncc(-c4ccc5nonc5c4)c3)Nc3ccc4nonc4c3)c[nH]c2c1,0.0 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4ccc5c(c4)OC(F)(F)C(F)(F)O5)c3)cc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3[nH]nc(-c4ccccc4)c3c2)c1)Cc1c[nH]c2ccccc12,0.0 +Cc1nc2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4ncnc(N)c4cc3-c3ccccc3)cc2)CC1,0.0 +O=Nc1c([O-])[nH]c2ccc(N[C@H](COc3cncc(-c4ccc5[nH]c([O-])c(N=O)c5c4)c3)Cc3c[nH]c4ccccc34)cc12,0.0 +c1ccc(-c2cc3cnccc3nc2-c2ccc(C[N@H+]3CC[C@H](c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnc(-c4ccncc4)cc3c2)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 +c1ccc(-c2cc3ncccc3nc2-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](c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3ncc(-c4nnn[n-]4)cc3-c3ccccc3)cc2)CC1,0.0 +CC(C)(Cc1cc[nH]c1)[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 +[NH3+][C@H](COc1cncc(-c2ccc3[nH]nc(-c4ccc[nH]4)c3c2)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnc(-c4ccco4)cc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3[nH]nc(N4CCOCC4)c3c2)c1)Cc1c[nH]c2ccccc12,0.0 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4ccc5ccccc5c4)c3)cc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2[nH]cc[nH+]2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2ccccn2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4cccc(-c5ccccc5)c4)c3)cc12,0.0 +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 +CC(C)(Cc1ccc[nH]1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3[nH]nc(-c4cccs4)c3c2)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)C(F)(F)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4cccc5c4OC(F)(F)O5)c3)cc12,0.0 +Cc1n[nH]c2ccc(-c3cncc(SC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)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 +CC(C)(Cc1cccnc1)[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(-c3nc4ccc(-c5nnn[n-]5)cc4nc3-c3ccccc3)cc2)CC1,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4cc(-c5nnn[n-]5)ccc4nc3-c3ccccc3)cc2)CC1,0.0 +Cn1nnc(-c2ccc3nc(-c4ccccc4)c(-c4ccc(C[N@H+]5CC[C@H](n6c(=O)[nH]c7ccccc76)CC5)cc4)nc3c2)n1,0.0 +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 +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 +Cn1nc(N)c2cc(-c3ccccc3)c(-c3ccc(C[N@H+]4CC[C@H](n5c(=O)[nH]c6ccccc65)CC4)cc3)nc21,0.0 +Cc1nc2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4ncnc(N)c4cc3-c3ccccc3)cc2)CC1,0.0 +c1ccc(-c2cc3cnccc3nc2-c2ccc(C[N@H+]3CC[C@H](c4n[nH]c(-c5ccccn5)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(-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](c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3ncc(-c4nnn[n-]4)cc3-c3ccccc3)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 +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 +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(-c3nc4cc5nc[nH]c5cc4nc3-c3ccccc3)cc2)CC1,0.0 +O=c1[nH]nc2c3cc(-c4ccccc4)c(-c4ccc(C[N@H+]5CC[C@H](c6n[nH]c(-c7ccccn7)n6)CC5)cc4)nc3ccn12,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4cc5cn[nH]c5cc4nc3-c3ccccc3)cc2)CC1,0.0 +Nc1ncnc2nc(-c3ccc(C[N@H+]4CC[C@H](n5cnc6c(N)ncnc65)CC4)cc3)c(-c3ccccc3)cc12,0.0 +COc1ccc(-c2nc([C@H]3CC[N@H+](Cc4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)n[nH]2)cn1,0.0 +Cc1occc1-c1nc(N)c(OC[C@@H]([NH3+])Cc2c[nH]c3ccccc23)cc1-c1cnc2[nH]nc(C)c2c1,0.0 +Nc1ncnc2nc(-c3ccc(C[N@H+]4CC[C@H](n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)cc12,0.0 +CSc1ncc2cc(-c3ccccc3)c(-c3ccc(C[N@H+]4CC[C@H](c5cc(-c6ccncc6)[nH]n5)CC4)cc3)nc2n1,0.0 +c1ccc(-c2cc3cccnc3nc2-c2ccc(C[N@H+]3CC[C@H](c4cc(-c5cccnc5)[nH]n4)CC3)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 +c1ccc(-c2cc3cccnc3nc2-c2ccc(C[N@H+]3CC[C@H](c4cc(-c5ccccn5)[nH]n4)CC3)cc2)cc1,0.0 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+C[N@@H+]1CCC[C@@H]1CCNc1nc2cc(/N=C(\N)c3cccs3)ccc2s1,0.0 +CN(Cc1cc(Cl)ccc1C#N)[C@H]1CC[N@H+](CCc2ccccc2)CC1,0.0 +Cc1noc(C)c1C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c1cccc(Cl)c1,0.0 +N/C(=N\c1ccc2nc(NCCc3ccccn3)sc2c1)c1cccs1,0.0 +Cc1cc(N)[nH+]c(C[C@@H]2C[NH2+]C[C@@H]2OCC[NH2+]CCOc2cccc(F)c2)c1,0.0 +N/C(=N\c1ccc2nc(N)sc2c1)c1cccs1,0.0 +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 +CC(=O)N[C@@H]1[C@@H]([NH3+])C=C(C(=O)[O-])O[C@H]1C(=O)N(CCc1ccccc1)C1CC1,0.0 +CCCN(CCc1ccc(Cc2ccccc2)cc1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]1NC(C)=O,0.0 +CC(=O)N[C@@H]1[C@@H]([NH3+])CC(C(=O)[O-])=C[C@H]1OCc1ccccc1,0.0 +CCCN(CCc1ccc(-c2ccccc2)cc1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]1NC(C)=O,0.0 +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]([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+])CC(C(=O)[O-])=C[C@H]1Oc1ccccc1,0.0 +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](N)[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[C@@H](CCc1ccccc1)O[C@@H]1C=C(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 +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]1[C@@H](C(=O)N2[C@H](C)CC[C@H]2C)OC(C(=O)[O-])=C[C@@H]1[NH3+],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 +CC(=O)N[C@@H]1[C@@H]([NH3+])CC(C(=O)[O-])=C[C@H]1OC1CCCCC1,0.0 +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 +CCN(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 +CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]1NC(C)=O,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 +CC(=O)N[C@H]1[C@H]([NH+]2CCCCCCCC2)C=C(C(=O)[O-])C[C@@H]1N,0.0 +CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]1NC(=O)CC,0.0 +CCCN(CCCc1ccccc1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]1NC(C)=O,0.0 +CCCN(CC1CC1)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 +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](N)CC(C(=O)[O-])=C[C@H]1[N@H+]1CC[C@H](C)CC1,0.0 +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 +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 +CC(=O)N[C@@H]1[C@@H]([NH3+])CC(C(=O)[O-])=C[C@H]1OC1CCCC1,0.0 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+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 +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 +Cc1ccc2c3c(ccc(N(C)Cc4ccnnc4)c13)NC2=[NH2+],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 +C#CCN(Cc1cc2c(=O)[nH]c(CN3CCOCC3)nc2cc1C)c1ccc(C(=O)NCc2cccc([N+](=O)[O-])c2)c(F)c1,0.0 +C#CCN(Cc1cc2c(=O)nc(C)[nH]c2cc1C)c1ccc(C(=O)N[C@H](CSc2cn[nH]n2)C(=O)[O-])c(F)c1,0.0 +C#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1C)c1ccc(C(=O)NCc2nccs2)c(F)c1,0.0 +C#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1Br)c1ccc(C(=O)NCc2cccnc2)cc1,0.0 +C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc2c(c1)CN([C@@H](CCC(=O)[O-])C(=O)[O-])C2=O,0.0 +C#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1C)c1ccc(C(=O)N[C@@H](CCSc2nnn[n-]2)C(=O)[O-])c(F)c1,0.0 +C#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1C)c1ccc(C(=O)NCc2cncs2)c(F)c1,0.0 +NC(=[NH2+])c1ccc2[nH]c(-c3cc(Cc4nnn[n-]4)cc(Br)c3O)c(Cc3ccccc3)c2c1,0.0 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+CC(C)C1=NCCc2ccc(NC(=O)c3ccc4cc(C(N)=[NH2+])ccc4c3)cc21,0.0 +NC(=[NH2+])c1ccc2cc(C(=O)Nc3ccc4c(c3)CCC4)ccc2c1,0.0 +Cc1ccc(C[N@@H+]2CCc3cc(NC(=O)c4ccc5cc(C(N)=[NH2+])ccc5c4)ccc3C2)cc1,0.0 +NC(=[NH2+])c1ccc2cc(/C=C/c3ccccc3)cc(-c3ccoc3)c2c1,0.0 +NC(=[NH2+])c1ccc2cc(C(=O)Nc3ccc(C[NH3+])cc3)cc(Nc3ncccn3)c2c1,0.0 +NC(=[NH2+])c1ccc2cc([C@H]3C[C@H]3c3ccc4c(c3)C(c3ccccc3)=[NH+]CC4)ccc2c1,0.0 +NC(=[NH2+])c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3O)cc2c1,0.0 +NC(=[NH2+])c1ccc2cc(/C=C/c3ccccc3)cc(Nc3ncccn3)c2c1,0.0 +NC(N)=Nc1ncc(Cl)c2ccc(-c3ccc4c(c3)OCO4)cc12,0.0 +CC(C)C1=NCCc2cc([C@@H]3C[C@@H]3c3ccc4cc(C(N)=[NH2+])ccc4c3)ccc21,0.0 +NC(=[NH2+])c1ccc2cc(C(=O)Nc3ccc4c(c3)OCO4)ccc2c1,0.0 +NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)NC3(C(=O)N4CCOCC4)CCCC3)cc12,0.0 +CN(C)c1ccc(C(=O)[O-])c(Oc2nc(Oc3cccc(-c4cccc(C[NH3+])c4)c3)c(F)c(N3CCOCC3)c2F)c1,0.0 +NC(=[NH2+])c1ccc2cc(C(=O)Nc3cccc(Oc4ccccc4)c3)ccc2c1,0.0 +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+])c1cc2c(O[C@@H](COC(=O)Nc3ccccc3CN3CC[NH2+]CC3)c3ccccc3)cccc2s1,0.0 +NC(=[NH2+])c1ccc2cc(CCc3ccccc3)cc(Nc3ncccn3)c2c1,0.0 +CCS(=O)(=O)c1cc(-c2cc(C(=O)Nc3ccccc3)cc3ccc(C(N)=[NH2+])cc23)co1,0.0 +NC(=[NH2+])c1ccc2cc(C(=O)Nc3ccc4c(c3)CCCN4)ccc2c1,0.0 +NC(=[NH2+])c1ccc2cc(/C=C/c3cccc(CCO)c3)ccc2c1,0.0 +NC(=[NH2+])c1cc2c(O[C@@H](C(=O)Nc3ccc(C(=O)N4CCCC4)cc3)c3ccccc3)cccc2s1,0.0 +NC(=[NH2+])c1cc2[nH]c(-c3cccc(OC[C@@H]4CCC[NH2+]C4)c3O)nc2cc1F,0.0 +CC1(C)O[C@@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)CNC4=O)C[C@@]1(O)CO,0.0 +C[NH+]1CCN(C(=O)c2ccc3[nH]c(-c4cc5ccccc5[nH]c4=O)cc3c2)CC1,0.0 +CCCn1c2ccc(NC(=O)Nc3cccs3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3,0.0 +Cn1cc2c(n1)CCc1c-2c2c(c3c4cc([C@@H]5CCCCO5)ccc4n(CCO)c13)CNC2=O,0.0 +CCCn1c2ccc(NC(=O)N(C)c3ccccc3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3,0.0 +O=C(Nc1cccc(-c2cncc3ccccc23)c1)c1ccccc1NCc1ccncc1,0.0 +Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(N)nc2N(C)C1=O,0.0 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+C[NH+]1CCN(Cc2ccccc2-c2ccc(NC(=O)c3cc(C(F)(F)F)nn3-c3ccc4onc(N)c4c3)c(F)c2)CC1,0.0 +Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4C[NH+]4CCCCC4)cc3F)cc12,0.0 +C[NH+](C)Cc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4cccc(-c5n[nH]c(=O)[nH]5)c4)c3C2=O)cc1,0.0 +NC(=[NH2+])c1cccc(OC[C@H](NC(=O)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c2ccccc2)c1,0.0 +Nc1[nH+]ccc2[nH]c(-c3cc(C(=O)[O-])cc(-c4cccc(CNC(=O)[C@@H](O)Cc5ccccc5)c4)c3O)cc12,0.0 +NC(=[NH2+])c1ccc2ccc(CN(CCCc3ccccc3)C(=O)c3cccc4ccccc34)cc2c1,0.0 +O=C(NCc1cccc(-c2cccc(-c3cc4c[nH+]ccc4[nH]3)c2O)c1)[C@H](O)c1ccccc1,0.0 +C[C@H](CCc1ccccc1)Nc1c(F)c(Oc2cccc(C(N)=[NH2+])c2)nc(Oc2ccc(N(C)C)cc2C(=O)[O-])c1F,0.0 +C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(N)=[NH2+])cc1)c1ccc(NC(=O)c2cccc(Oc3ccccc3)c2)cc1,0.0 +O=C(NCc1cccc(-c2cccc(-c3cc4c[nH+]ccc4[nH]3)c2O)c1)[C@@H](CO)c1ccccc1,0.0 +C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(N)=[NH2+])cc1)c1ccc(Cc2ccccc2)cc1,0.0 +NC(=[NH2+])c1ccc(CNC(=O)Cc2c(-c3cccc(N)c3)ccc(NCc3ccccc3)c2F)cc1,0.0 +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 +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)Nc1cccnc1,0.0 +C[C@@H]1CCCC[N@@H+]1CCCN(Cc1ccc2ccc(C(N)=[NH2+])cc2c1)C(=O)c1cccc2ccccc12,0.0 +CC(C)CCN(Cc1ccc2ccc(C(N)=[NH2+])cc2c1)C(=O)c1cccc2ccccc12,0.0 +NC(=[NH2+])c1ccc2ccc(CN(CCc3ccc(F)cc3)C(=O)c3cccc4ccccc34)cc2c1,0.0 +O=C(NCCc1ccccc1)NCc1cccc(-c2cccc(-c3cc4c[nH+]ccc4[nH]3)c2O)c1,0.0 +NC(=[NH2+])c1ccc(NC(=O)NCC(=O)NC(c2ccccc2)c2ccccc2)cc1,0.0 +O=C(NCc1cccc(-c2cccc(-c3cc4c[nH+]ccc4[nH]3)c2O)c1)N(O)Cc1ccccc1,0.0 +COc1ccc(CCN(Cc2ccc3ccc(C(N)=[NH2+])cc3c2)C(=O)c2cccc3ccccc23)cc1OC,0.0 +Nc1ccc2[nH]c(-c3cc(CC(=O)[O-])cc(-c4cccc(CNC(=O)Nc5ccccc5)c4)c3O)cc2[nH+]1,0.0 +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(OCc2cccc(Cl)c2)cc1,0.0 +O=C(NCc1cccc(-c2cccc(-c3cc4c[nH+]ccc4[nH]3)c2O)c1)Nc1cccs1,0.0 +C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(N)=[NH2+])cc1)c1cccc(OCc2ccccc2)c1,0.0 +C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(N)=[NH2+])cc1)c1ccc(Oc2ccccc2)cc1,0.0 +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 +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 +NC(=[NH2+])c1ccc(CNC(=O)Cn2c(-c3cccc(N)c3)c(Cl)nc(NCCc3ccccc3)c2=O)cc1,0.0 +C[N@@H+]1CCC[C@@H]1CCN(Cc1ccc2ccc(C(N)=[NH2+])cc2c1)C(=O)c1cccc2ccccc12,0.0 +NC(=[NH2+])c1ccc2ccc(CN(CCCN3CCOCC3)C(=O)c3cccc4ccccc34)cc2c1,0.0 +NC(=[NH2+])c1ccc2ccc(CN(CCc3c[nH]c[nH+]3)C(=O)c3cccc4ccccc34)cc2c1,0.0 +COc1cc([C@@H](Nc2ccc(C(N)=[NH2+])cc2)C(=O)N[C@H](C(=O)[O-])c2ccccc2)ccc1OCc1ccccc1,0.0 +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](CO)c1cccnc1,0.0 +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 +Cc1cccc(C(=O)Nc2ccc([C@H](C)NC(=O)CNC(=O)Nc3ccc(C(N)=[NH2+])cc3)cc2)c1,0.0 +C[C@H](NC(=O)CNC(=O)Nc1ccc(C(N)=[NH2+])cc1)c1ccc2ccccc2c1,0.0 +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 +C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(N)=[NH2+])cc1)c1ccc(C(=O)Nc2ccccc2)cc1,0.0 +CC(C)N(c1c(F)c(Oc2cccc(C(N)=[NH2+])c2)nc(Oc2ccc(-c3ccccc3)cc2C(=O)[O-])c1F)C(C)C,0.0 +NC(=[NH2+])c1ccc2[nH]c(-c3cc(-c4nnn[n-]4)cc(-c4cccc([N+](=O)[O-])c4)c3O)cc2c1,0.0 +CC(C)N(c1c(F)c(Oc2cccc(C(N)=[NH2+])c2)nc(Oc2ccc(-c3ccncc3)cc2C(=O)[O-])c1F)C(C)C,0.0 +O=C([O-])COc1cccc(-c2ccccc2-c2cc(-c3ccccc3)c(-c3ccccc3)o2)c1,0.0 +O=C([O-])COc1cccc(-c2ccccc2-c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1,0.0 +O=C([O-])COc1cccc(-c2ccccc2-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c1,0.0 +O=C([O-])CNc1cccc(-c2ccccc2-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c1,0.0 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+O=C([O-])c1ccc(-c2ccc3c(c2)C[C@@H]([NH2+]C[C@H](O)c2cccc(Cl)c2)CC3)nc1,0.0 +O=C(Nc1ccc(CC[NH2+]C[C@H](O)COc2ccc(O)cc2)cc1)C(c1ccccc1)c1ccccc1,0.0 +O=C([O-])c1ccc(Oc2ccc3c(c2)C[C@@H]([NH2+]C[C@H](O)c2cccc(Cl)c2)CC3)nc1,0.0 +O=C(Cc1ccc2ccccc2c1)Nc1ccc(CC[NH2+]C[C@H](O)COc2ccc(O)cc2)cc1,0.0 +O=C1c2cccc3cccc(c23)C(=O)N1C[C@H]1CC[N@H+](C[C@H](O)COc2cccc3[nH]c4ccccc4c23)CC1,0.0 +O=S(=O)(Nc1ccccc1)c1ccc2c(c1)CCN2c1cccc(CCCC2CCCC2)[nH+]1,0.0 +C[C@H](Cc1ccc2[nH]c(C(=O)NCc3ccccn3)cc2c1)[NH2+]C[C@H](O)c1ccc(O)c(CO)c1,0.0 +COc1cccc(CCNC(=O)c2cc3cc(C[C@@H](C)[NH2+]C[C@H](O)c4ccc(O)c(CO)c4)ccc3[nH]2)c1,0.0 +C[C@H](Cc1ccc2[nH]c(C(=O)NCC3CCC3)cc2c1)[NH2+]C[C@H](O)c1ccc(O)c(CO)c1,0.0 +O=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=S(=O)(Nc1ccccc1)c1ccc2c(c1)CCN2c1noc(CCCC2CCCC2)n1,0.0 +O=S(=O)(Nc1ccccc1)c1ccc2c(c1)CCN2c1nc(CCCC2CCCC2)cs1,0.0 +O=C(NC1CCCCC1)N1CCC(Nc2ccc(CC[NH2+]C[C@H](O)COc3ccc(O)cc3)cc2)CC1,0.0 +CCCCCCc1cccc(N2CCc3cc(S(=O)(=O)Nc4ccccc4)ccc32)c1,0.0 +O=C(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1cccc2ccnn12,0.0 +O=C1c2cccc3cccc(c23)C(=O)N1[C@H]1CC[N@H+](C[C@H](O)COc2cccc3[nH]c4ccccc4c23)CC1,0.0 +COc1ccccc1CNC(=O)c1cc2cc(C[C@@H](C)[NH2+]C[C@H](O)c3ccc(O)c(CO)c3)ccc2[nH]1,0.0 +CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+]C2CCN(c3ccc(C(=O)N[C@@H](Cc4ccccc4)C(=O)[O-])cc3)CC2)ccc1O,0.0 +O=S(=O)([N-]c1ccc(CC[NH2+]C[C@H](O)COc2ccc(O)cc2)cc1)c1cnc2ccccc2c1,0.0 +O=C(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1cccc(CCc2ccccc2)c1,0.0 +O=C1c2cccc3cccc(c23)C(=O)N1C[C@H]1CC[N@H+](C[C@@H](O)COc2cccc3[nH]ccc23)CC1,0.0 +C[C@H](Cc1ccc(Oc2nonc2S(=O)(=O)c2ccccc2)cc1)[NH2+]C[C@@H](O)c1cc(O)cc(O)c1,0.0 +O=C(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1cccc(CCn2cccc2)c1,0.0 +C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)[NH2+]C[C@H](O)c1cccc(OCc2ccccc2)c1,0.0 +O[C@@H](C[NH2+]CCOc1ccc(-c2csc(-c3ccccc3)n2)cc1)c1cccnc1,0.0 +O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)COc2ccc(O)cc2)cc1)c1ccc2ccccc2c1,0.0 +O=[N+]([O-])[CH-]/C(=N/c1cccc(Oc2ccccc2)c1)Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1,0.0 +CC(C)(Cc1ccc(-c2ccccc2)cc1)[NH2+]C[C@@H](O)c1ccc(O)c2c1OCC(=O)N2,0.0 +CCCCCCCCc1cccc(N2CCc3cc(S(=O)(=O)Nc4ccccc4)ccc32)[nH+]1,0.0 +N#CN/C(=N\c1ccc2ccccc2c1)Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)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=S(=O)([N-]c1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3cccc(F)c3F)cs2)cc1,0.0 +O=C(c1ccccc1)[C@H]1CC[N@H+](C[C@@H](O)COc2cccc3[nH]c4ccccc4c23)CC1,0.0 +O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-n2ncc(Cc3cccc(F)c3)n2)cc1,0.0 +CCCCCCc1nc(N2CCc3cc(S(=O)(=O)Nc4ccccc4)ccc32)no1,0.0 +O=C(Nc1ccc(S(=O)(=O)Nc2ccc(CC[NH2+]C[C@H](O)COc3ccc(O)cc3)cc2)cc1)c1ccccc1,0.0 +O=S(=O)([N-]c1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(CCc3ccccc3)cs2)cc1,0.0 +CCCCCCCCc1ccnc(N2CCc3cc(S(=O)(=O)Nc4ccccc4)ccc32)n1,0.0 +C[C@H](Cc1c[nH]c2c(OCc3ccccc3)cccc12)[NH2+]C[C@H](O)c1cccc([N-]S(=O)(=O)c2cccs2)c1,0.0 +O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(Cc3cccc(F)c3)n2)cc1,0.0 +O=C(Nc1ccccc1)Nc1ccc(CC[NH2+]C[C@H](O)COc2ccccc2)cc1,0.0 +C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)[NH2+]C[C@H](O)c1cccc(NCc2ccc3ccccc3c2)c1,0.0 +O=CNc1cc([C@@H](O)C[NH2+]CCc2ccc(OCCc3ccccc3)cc2)ccc1O,0.0 +CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C[C@H]3[NH2+]CCc4cc(O)c(O)cc43)cc2)cc1,0.0 +O=C1N(CCCC2CCCC2)CCN1c1ccc(S(=O)(=O)Nc2ccc(CC[NH2+]C[C@H](O)c3cccnc3)cc2)cc1,0.0 +O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(COc3ccc(F)cc3)n2)cc1,0.0 +O=CNc1cc([C@@H](O)C[NH2+]CCc2cccc(OCCCOc3ccccc3)c2)ccc1O,0.0 +CCCCCCCCc1cnc(N2CCc3cc(S(=O)(=O)Nc4ccccc4)ccc32)o1,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4cc5nc[nH]c5cc4nc3-c3ccccc3)cc2)CC1,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4cc(-n5cnnn5)ccc4nc3-c3ccccc3)cc2)CC1,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4cc5cn[nH]c5cc4nc3-c3ccccc3)cc2)CC1,0.0 +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 +COc1ccc(-c2nc([C@H]3CC[N@H+](Cc4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)n[nH]2)cn1,0.0 +O=C1NCCc2nc(-c3ccc(C[N@H+]4CC[C@H](c5n[nH]c(-c6ccccn6)n5)CC4)cc3)c(-c3ccccc3)cc21,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnc(-c4ccccc4)cc3c2)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 +c1ccc(-c2cc3ncccc3nc2-c2ccc(C[N@H+]3CC[C@H](c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3ncc(-c4nnn[n-]4)cc3-c3ccccc3)cc2)CC1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)/C(=C/c2ccc[nH]2)C(=O)N3)c1)Cc1ccccc1,0.0 +c1ccc(-c2cc3cnccc3nc2-c2ccc(C[N@H+]3CC[C@H](c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1,0.0 +O=c1[nH]c2ccc(N[C@H](COc3cncc(-c4ccc5[nH]c(=O)sc5c4)c3)Cc3c[nH]c4ccccc34)cc2s1,0.0 +Nc1n[nH]c2nc(-c3ccc(C[N@H+]4CC[C@H](n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)cc12,0.0 +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]ccc2nc(-c3ccc(C[N@H+]4CC[C@H](c5n[nH]c(-c6ncccn6)n5)CC4)cc3)c(-c3ccccc3)cc12,0.0 +CC(C)(Cc1ccccc1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +Cn1nnnc1-c1cnc(-c2ccc(C[N@H+]3CC[C@H](n4c(=O)[nH]c5ccccc54)CC3)cc2)c(-c2ccccc2)c1,0.0 +c1ccc(-c2cc3cccnc3nc2-c2ccc(C[N@H+]3CC[C@H](c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnc(-c4ccco4)cc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnc(-c4ccncc4)cc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +O=c1[nH]c2ccc(N[C@H](COc3cncc(-c4ccc5[nH]c(=O)[nH]c5c4)c3)Cc3c[nH]c4ccccc34)cc2[nH]1,0.0 +c1ccc(-c2cc3cnc(-n4ccnc4)nc3nc2-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 +c1ccc(-c2cc3ccncc3nc2-c2ccc(C[N@H+]3CC[C@H](c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1,0.0 +O=C1Cc2ccc(N[C@H](COc3cncc(-c4ccc5c(n4)NC(=O)C5)c3)Cc3c[nH]c4ccccc34)nc2N1,0.0 +c1ccc(-c2cc3cccnc3nc2-c2ccc(C[N@H+]3CC[C@H](c4cc(-c5ccccn5)[nH]n4)CC3)cc2)cc1,0.0 +O=c1[nH]nc2c3cc(-c4ccccc4)c(-c4ccc(C[N@H+]5CC[C@H](c6n[nH]c(-c7ccccn7)n6)CC5)cc4)nc3ccn12,0.0 +O=c1ccc(-c2cc([C@H]3CC[N@H+](Cc4ccc(-c5nc6ncccc6cc5-c5ccccc5)cc4)CC3)n[nH]2)c[nH]1,0.0 +CC(C)=C1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3[nH]nc(N4CCOCC4)c3c2)c1)Cc1c[nH]c2ccccc12,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4ccccc4cc3-c3ccccc3)cc2)CC1,0.0 +c1ccc2c(C[C@@H](COc3cncc(-c4ccc5nonc5c4)c3)Nc3ccc4nonc4c3)c[nH]c2c1,0.0 +CC(C)(Cc1[nH]cc[nH+]1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +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]ccc2nc(-c3ccc(C[N@H+]4CC[C@H](c5n[nH]c(-c6cnccn6)n5)CC4)cc3)c(-c3ccccc3)cc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnc(C#Cc4ccccc4)cc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +Nc1ncnc2nc(-c3ccc(C[N@H+]4CC[C@H](n5cnc6c(N)ncnc65)CC4)cc3)c(-c3ccccc3)cc12,0.0 +CSc1ncc2cc(-c3ccccc3)c(-c3ccc(C[N@H+]4CC[C@H](c5n[nH]c(-c6ccccn6)n5)CC4)cc3)nc2n1,0.0 +CSc1ncc2cc(-c3ccccc3)c(-c3ccc(C[N@H+]4CC[C@H](n5ncc6c(N)ncnc65)CC4)cc3)nc2n1,0.0 +c1ccc(-c2nc3ccccc3nc2-c2ccc(C[N@H+]3CC[C@H](c4cc(-c5ccncc5)[nH]n4)CC3)cc2)cc1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3[nH]nc(-c4ccccc4)c3c2)c1)Cc1c[nH]c2ccccc12,0.0 +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 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4cc5nc[nH]c5cc4nc3-c3ccccc3)cc2)CC1,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4cc5cn[nH]c5cc4nc3-c3ccccc3)cc2)CC1,0.0 +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 +COc1ccc(-c2nc([C@H]3CC[N@H+](Cc4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)n[nH]2)cn1,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4cc(-c5nnn[n-]5)ccc4nc3-c3ccccc3)cc2)CC1,0.0 +O=C1NCCc2nc(-c3ccc(C[N@H+]4CC[C@H](c5n[nH]c(-c6ccccn6)n5)CC4)cc3)c(-c3ccccc3)cc21,0.0 +Nc1nnc2c3cc(-c4ccccc4)c(-c4ccc(C[N@H+]5CC[C@H](n6cnc(-c7ccccn7)c6)CC5)cc4)nc3ccn12,0.0 +O=C([O-])c1ccc2nc(-c3ccc(C[N@H+]4CC[C@H](n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)nc2c1,0.0 +Nc1ncnc2nc(-c3ccc(C[N@H+]4CC[C@H](n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)cc12,0.0 +c1ccc(-c2cc3ncccc3nc2-c2ccc(C[N@H+]3CC[C@H](c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3ncc(-c4nnn[n-]4)cc3-c3ccccc3)cc2)CC1,0.0 +c1ccc(-c2cc3cnccc3nc2-c2ccc(C[N@H+]3CC[C@H](c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1,0.0 +O=c1[nH]ccc2nc(-c3ccc(C[N@H+]4CC[C@H](c5n[nH]c(-c6ncccn6)n5)CC4)cc3)c(-c3ccccc3)cc12,0.0 +Cn1nnnc1-c1cnc(-c2ccc(C[N@H+]3CC[C@H](n4c(=O)[nH]c5ccccc54)CC3)cc2)c(-c2ccccc2)c1,0.0 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+C[C@]1(c2ccc(OCC[NH+]3CCCCCC3)cc2)c2ccc(O)cc2CCN1c1ccccc1,0.0 +Cc1cc(-c2cc(-c3ccccc3)cc(N(C)CCc3ccccc3)[nH+]2)ccc1O,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 +Oc1ccc2c(c1)sc1c3cc(O)ccc3n(Cc3ccc(OCCN4CCOCC4)cc3)c21,0.0 +Oc1ccc2c(c1)CC[N@H+](Cc1ccc3c(c1)OCO3)[C@@H]2c1ccc(OCC[NH+]2CCCC2)cc1,0.0 +Oc1ccc2c3c(ccc2c1)-c1cc(F)cc(F)c1O[C@@H]3c1ccc(OCC[NH+]2CCCCC2)cc1,0.0 +O=C(c1ccc(OCC[NH+]2CCCCC2)cc1)c1c(C2CCCC2)sc2cc(O)ccc12,0.0 +O=C(c1ccc(CCC[NH+]2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12,0.0 +Oc1cccc(N2CCc3cc(O)ccc3[C@@H]2c2ccc(N3CC[NH+](C4CCCC4)CC3)cc2)c1,0.0 +COc1ccc2c(C(=O)c3ccc(OCC[NH+]4CCCCC4)cc3)c(-c3ccc4c(c3)OCO4)sc2c1,0.0 +CN(CCCc1ccc2c(c1)OCO2)c1nc(N2CC[NH2+]CC2)nc(NCCc2ccc(O)cc2)[nH+]1,0.0 +Oc1ccc(C2=Cc3cc(O)ccc3[C@]23Cc2ccc(OCC[NH+]4CCCCC4)cc2C3)cc1,0.0 +Oc1ccc2c(Oc3ccc(OCC[NH+]4CCCCC4)cc3)c(-c3cccc(F)c3)ccc2c1,0.0 +CCC1=C(c2ccc(O)cc2)[C@@H](C(=O)Nc2ccc(OCC[NH+]3CCCCC3)cc2)c2cc(O)ccc21,0.0 +CN(CCCc1ccc(Cl)cc1)c1nc(N2CCN(Cc3ccncc3)CC2)nc(NCCc2ccc(O)cc2)[nH+]1,0.0 +Oc1ccc2c(c1)sc1c3cc(O)ccc3n(Cc3ccc(OCC[NH+]4CCCC4)cc3)c21,0.0 +O=C(c1ccc(OCC[NH+]2CCCCC2)cc1)c1c(-c2cccc3ccccc23)sc2cc(O)ccc12,0.0 +Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OC[C@H](C)[NH+]3CCCC3)cc2)c2ccc(O)cc12,0.0 +CN(CCCc1ccc(Cl)cc1)c1nc(N2CCN(Cc3ccccn3)CC2)nc(NCCc2ccc(O)cc2)[nH+]1,0.0 +Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCC[NH+]3CCC4(CCCC4)CC3)cc2)cc1,0.0 +O=C(c1ccc(SCC[NH+]2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12,0.0 +Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCC[NH+]3CCCCC3)cc2)c2ccc(O)cc12,0.0 +Oc1ccc2c(c1)CN(c1ccc(OCC[NH+]3CCCCC3)cc1)c1c-2ccc2cc(O)ccc12,0.0 +Cc1nc(CN2CCN(c3nc(NCCc4ccc(O)cc4)[nH+]c(N(C)CCCc4ccc(Cl)cc4)n3)CC2)cs1,0.0 +Oc1ccc2c(c1)Cc1sc3cc(O)ccc3c1[C@@H]2c1ccc([C@@H](O)CC[NH+]2CCCCC2)cc1,0.0 +Oc1ccc(C2=C(c3ccc(OCC[NH+]4CCCCC4)cc3)c3ccc(O)cc3C2)cc1,0.0 +CN(CCCc1ccc(Cl)cc1)c1nc(N2CCN(Cc3ccccc3)CC2)nc(NCCc2ccc(O)cc2)[nH+]1,0.0 +O=C(c1ccc(NCC[NH+]2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12,0.0 +Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Cc3ccc(-n4ccccc4=O)cc3F)cc12,0.0 +NC(=[NH2+])c1cccc(-n2nc(Cn3cnnn3)cc2C(=O)Nc2ccc(-n3cnc4ccccc43)cc2)c1,0.0 +NC(=O)c1nn(-c2cccc(-c3n[nH]c(=O)[nH]3)c2)c2c1CCN(c1ccc(-c3ccccc3C[NH+]3CCCC3)cc1)C2=O,0.0 +Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Cc3ccc(N4CCCCC4=O)cc3)cc12,0.0 +CCc1nc2cc(OC3CCN(C(C)=[NH2+])CC3)ccc2n1Cc1cccc(-c2cccc(C(N)=[NH2+])c2)c1,0.0 +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+]4CCCC4)cc3F)cc12,0.0 +Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4Cn4ccnc4)cc3F)cc12,0.0 +NC(=[NH2+])c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-n3cnc4ncccc43)cc2F)c1,0.0 +NC(=[NH2+])c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-n3ccc4ccccc43)cc2F)c1,0.0 +NC(=[NH2+])c1cccc(Oc2ccc3c4ccccc4n(Cc4ccc5ccc(C(N)=[NH2+])cc5c4)c3c2)c1,0.0 +CCc1nc2ccc(OC3CCN(C(C)=[NH2+])CC3)cc2n1Cc1ccc(-c2cccc(C(N)=[NH2+])c2)cc1,0.0 +CC(=[NH2+])N1CCC(Oc2ccc3c4ccccc4n(Cc4ccc5ccc(C(N)=[NH2+])cc5c4)c3c2)CC1,0.0 +O=C(N[C@@H]1CCCC[C@@H]1[NH2+]Cc1ccc(-n2ccccc2=O)cc1)c1ccc2c(Cl)c[nH]c2c1,0.0 +Cc1nc2c(Oc3cc(C(N)=[NH2+])ccc3O)nc(Oc3cccc(C(=O)N(C)C)c3)nc2n1Cc1ccccc1,0.0 +NC(=O)c1cc(C(=O)N2CCc3cc(-c4ccccc4C[NH+]4CCCC4)ccc32)n(-c2ccc3onc(N)c3c2)n1,0.0 +C[C@@H](C(=O)N1CCCCC1)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O,0.0 +O=C(CCc1ccc2nc(-c3ccc(Cl)s3)[nH]c2c1)Nc1ccc(-n2ccccc2=O)c(F)c1,0.0 +Nc1noc2ccc(-n3nc(C(F)(F)F)c4c3C(=O)N(c3ccc(-c5ccccc5CN5CCOCC5)cc3)CC4)cc12,0.0 +NC(=[NH2+])c1cccc(-n2nc(Cn3cncn3)cc2C(=O)Nc2ccc(-n3cnc4ccccc43)cc2)c1,0.0 +CC(=[NH2+])N1CCC(Oc2ccc3c(c2)OCC(=O)N3Cc2cccc(-c3cccc(C(N)=[NH2+])c3)c2)CC1,0.0 +COc1ccc(-n2nc(Cn3cnnn3)c3c2C(=O)N(c2ccc(-c4ccccc4C[N@@H+]4CC[C@@H](O)C4)cc2)CC3)cc1,0.0 +Cc1cc2cc(N/C(=N\C(=O)c3ccc(C(=O)[O-])cc3)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1,0.0 +Cc1cc2oc(Cc3ccccc3-n3cncn3)nc2c(NCC(F)(F)c2cccc[n+]2[O-])n1,0.0 +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(-n3cnc4cnccc43)cc2F)c1,0.0 +COc1ccc(-n2nc(C(F)(F)F)cc2C(=O)Cc2ccc(N3CCCCC3=O)cc2)cc1,0.0 +CC(C)(C(=O)Nc1ccc(-n2cnc3ccccc32)cc1)c1c[nH]c2ccc(C(N)=[NH2+])cc12,0.0 +CN(C)C(=O)COc1ccc2c3ccccc3n(Cc3ccc4ccc(C(N)=[NH2+])cc4c3)c2c1,0.0 +NC(=[NH2+])c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-n3c[nH+]c4ccncc43)cc2F)c1,0.0 +COc1ccc(-n2nc(Cn3ccnn3)c3c2C(=O)N(c2ccc(-c4ccccc4C[N@@H+]4CC[C@@H](O)C4)cc2)CC3)cc1,0.0 +Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Cc3ccc(-c4ccccc4C[NH+]4CCCC4)cc3)cc12,0.0 +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 +O=C(NCc1cccc(-c2cccc(-c3cc4c[nH+]ccc4[nH]3)c2O)c1)[C@@H](CO)c1ccccc1,0.0 +Nc1[nH+]ccc2[nH]c(-c3cc(C(=O)[O-])cc(-c4cccc(CNC(=O)[C@@H](O)Cc5ccccc5)c4)c3O)cc12,0.0 +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)N(O)Cc1ccccc1,0.0 +NC(=[NH2+])c1ccc2[nH]c(-c3cc(-c4nnn[n-]4)cc(-c4cccc([N+](=O)[O-])c4)c3O)cc2c1,0.0 +O=C(NCc1cccc(-c2cccc(-c3cc4c[nH+]ccc4[nH]3)c2O)c1)[C@H](O)c1ccccc1,0.0 +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 +O=C(NCc1cccc(-c2cccc(-c3cc4c[nH+]ccc4[nH]3)c2O)c1)Nc1cccnc1,0.0 +O=C(NCCc1ccccc1)NCc1cccc(-c2cccc(-c3cc4c[nH+]ccc4[nH]3)c2O)c1,0.0 +C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(N)=[NH2+])cc1)c1ccc(C(=O)Nc2cccc(Oc3ccccc3)c2)cc1,0.0 +C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(N)=[NH2+])cc1)c1ccc(NC(=O)c2cccc(Oc3ccccc3)c2)cc1,0.0 +O=C(NCc1cccc(-c2cccc(-c3cc4c[nH+]ccc4[nH]3)c2O)c1)[C@H](CO)c1cccnc1,0.0 +NC(=[NH2+])c1ccc2[nH]c(-c3cc(CC(=O)[O-])cc(-c4cccc(-c5nnn[n-]5)c4)c3O)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 +O=C(NCc1cccc(-c2cccc(-c3cc4c[nH+]ccc4[nH]3)c2O)c1)Nc1cccs1,0.0 +O=C(NCc1cccc(-c2cccc(-c3cc4c[nH+]ccc4[nH]3)c2O)c1)Nc1ccsc1,0.0 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+CCCN1C[C@@H](c2ccccc2)O[C@H]2c3cc(O)ccc3CC[C@@H]21,0.0 +CCC[N@H+](CCc1ccccc1)[C@@H]1CCc2ccc3[nH]ccc3c2C1,0.0 +C=CC[N@@H+]1CCc2cccc3c2[C@@H]1Cc1cccc(O)c1-3,0.0 +Oc1cccc(N2CCN(Cc3ccccc3)CC2)c1,0.0 +Oc1ccc2c(c1)O[C@@H](C[NH2+]Cc1ccccc1)CO2,0.0 +CCC[N@H+](CCCc1ccccc1OC)[C@@H]1CCc2ccc3[nH]ccc3c2C1,0.0 +O=C(CCC[N@H+]1CC[C@]2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)cc1,0.0 +O=C(CCC[N@@H+]1CC[C@@H](c2ccc(Cl)cc2)C1)c1ccc(F)cc1,0.0 +Nc1nc(N)c2nc(CN3c4ccccc4CCc4ccccc43)cnc2n1,0.0 +CCN(Cc1cccc2ccccc12)c1ccc2[nH+]c(N)nc(N)c2c1,0.0 +CC1(C)[NH+]=C(N)N=C(N)N1c1cccc(OCCCCOc2cccc(C(F)(F)F)c2)c1,0.0 +CN(Cc1cccc2c1CCCC2)c1ccc2[nH+]c(N)nc(N)c2c1,0.0 +CN(Cc1ccc2[nH+]c(N)nc(N)c2n1)c1cccc2ccccc12,0.0 +Cc1c(CCc2cccc3ccccc23)cnc2[nH+]c(N)nc(N)c12,0.0 +CN(C[C@@H]1CCc2[nH+]c(N)nc(N)c2C1)c1cccc2ccccc12,0.0 +CCN(Cc1ccc2ccccc2c1)c1ccc2[nH+]c(N)nc(N)c2c1,0.0 +Nc1nc(N)c2nc(Cn3c4ccccc4c4ccccc43)cnc2n1,0.0 +CN(Cc1ccc2[nH+]c(N)nc(N)c2n1)c1ccc2ccccc2c1,0.0 +Cc1c(CNc2ccc3ccccc3c2)cnc2[nH+]c(N)nc(N)c12,0.0 +Nc1nc(N)c2c(/C=C/c3ccccc3)cccc2[nH+]1,0.0 +Nc1nc(N)c2c(CSc3cccc4ccccc34)coc2[nH+]1,0.0 +Cc1c(CNc2cccc3ncccc23)cnc2[nH+]c(N)nc(N)c12,0.0 +Nc1nc(N)c2nc(CSc3cccc4ccccc34)ccc2[nH+]1,0.0 +Nc1nc(N)c2c(CCc3ccccc3)cccc2[nH+]1,0.0 +CC1(C)[NH+]=C(N)N=C(N)N1c1cccc(OCCOc2cccc(C(F)(F)F)c2)c1,0.0 +Nc1nc(N)c2cc(NCc3cccc4ccccc34)cnc2[nH+]1,0.0 +Cc1c(CSc2cccc3ccccc23)cnc2nc(N)nc(N)c12,0.0 +Cc1c(CNc2cnc3ccccc3c2)cnc2[nH+]c(N)nc(N)c12,0.0 +Nc1nc(N)c2c(OCc3ccccc3F)cccc2[nH+]1,0.0 +Nc1nc(N)c2c(CSc3ccc4ccccc4c3)coc2[nH+]1,0.0 +Cc1c(CNc2cccc3cnccc23)cnc2[nH+]c(N)nc(N)c12,0.0 +Nc1nc(N)c2c(ncc3c2ccn3Cc2ccc(Cl)cc2Cl)n1,0.0 +Nc1nc(N)c2c(C#Cc3ccccc3)cccc2[nH+]1,0.0 +Cc1c(C[NH2+][C@@H]2CCCc3ccccc32)cnc2nc(N)nc(N)c12,0.0 +Cc1c(CNc2ccc3c(c2)Cc2ccccc2-3)cnc2[nH+]c(N)nc(N)c12,0.0 +Cc1c(CNc2ccc3ncccc3c2)cnc2[nH+]c(N)nc(N)c12,0.0 +Nc1nc(N)c2nc(CSc3ccc4ccccc4c3)ccc2[nH+]1,0.0 +Cc1ccc(Oc2cccc3[nH+]c(N)nc(N)c23)cc1,0.0 +Cc1c(CNc2c3ccccc3cc3ccccc23)cnc2[nH+]c(N)nc(N)c12,0.0 +CC1(C)[NH+]=C(N)N=C(N)N1c1cccc(COc2cccc3ccccc23)c1,0.0 +Nc1ncc(Cc2ccc(-c3ccccc3)cc2)c(N)n1,0.0 +COc1cc(CN(C)c2ccc3[nH+]c(N)nc(N)c3c2)cc(OC)c1,0.0 +Nc1nc(N)c2c3c(sc2n1)CN(Cc1ccccc1)CC3,0.0 +Cc1[nH]c2ncnc(Nc3cccc(Cl)c3)c2c1-c1ccccc1,0.0 +O=c1c(-c2cccc(Cl)c2)coc2cc(O)cc(O)c12,0.0 +O=c1c(-c2cccc(Cl)c2)c[nH]c2cc(O)cc(O)c12,0.0 +Cc1cccc(Nc2ncnc3n[nH]c(Nc4cccc(Cl)c4)c23)c1,0.0 +Clc1cccc(Nc2ncnc3[nH]c4ccccc4c23)c1,0.0 +Oc1cccc(Nc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)c1,0.0 +O=C(Nc1ccccc1)N(Cc1ccc(O)cc1)Cc1cccc(Cl)c1O,0.0 +Cn1c2ccccc2c2ncnc(Nc3cccc(Br)c3)c21,0.0 +O=C(Oc1ccccc1)c1cc(NCc2cc(O)ccc2O)ccc1O,0.0 +Brc1cccc(Nc2ncnc3cc4ccccc4cc23)c1,0.0 +Cc1c(-c2ccccc2)[nH]c2ncnc(Nc3cccc(Cl)c3)c12,0.0 +Nc1ccc(-c2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1,0.0 +O=C(Oc1cccc2ccccc12)c1cc(NCc2cc(O)ccc2O)ccc1O,0.0 +Brc1cccc(Nc2ncnc3ccc4cc[nH]c4c23)c1,0.0 +Clc1cccc(Nc2ncnc3[nH]c4c(c23)CCCC4)c1,0.0 +COc1cc2ncnc(N[C@@H]3CCc4ccccc43)c2cc1OC,0.0 +Oc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1,0.0 +Nc1ncnc2c1c(-c1cccc(O)c1)cn2C1CCCC1,0.0 +Brc1cccc(Nc2ncnc3c2ccc2[nH]cnc23)c1,0.0 +O=C(Nc1cccc(Nc2cc(Nc3cccc(C(F)(F)F)c3)ncn2)c1)C1CC1,0.0 +Brc1cccc(Nc2ncnc3cc4c[nH]nc4cc23)c1,0.0 +COc1cc2ncnc(Nc3cc4ccccc4cn3)c2cc1OC,0.0 +COc1ccc(CNc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1,0.0 +Brc1cccc(Nc2ncnc3c2[nH]c2ccccc23)c1,0.0 +C[N@H+]1CC[C@H](Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1,0.0 +Nc1ncnc2c1c(-c1ccccc1)nn2-c1ccccc1,0.0 +c1ccc(Nc2ncnc3n[nH]c(Nc4ccccc4)c23)cc1,0.0 +Brc1cccc(Nc2ncnc3ccc4[nH]cnc4c23)c1,0.0 +Brc1cccc(Nc2ncnc3cc4n[nH]nc4cc23)c1,0.0 +C=CC(=O)Nc1ccc2ncnc(Nc3ccc(Oc4ccccc4)cc3)c2c1,0.0 +Brc1cccc(Nc2ncnc3cc4[nH]ccc4cc23)c1,0.0 +Brc1cccc(Nc2ncnc3cc4[nH]cnc4cc23)c1,0.0 +Brc1cccc(Nc2ncnc3cc4c(cc23)OCO4)c1,0.0 +Nc1ncnc2c1c(-c1cccc(O)c1)cn2C1CCC1,0.0 +COc1ccc2[nH]c3ncnc(Nc4cccc(Br)c4)c3c2c1,0.0 +Brc1cccc(Nc2ncnc3cc4nccnc4cc23)c1,0.0 +Clc1cccc(Nc2ncnc3n[nH]c(-c4ccccc4)c23)c1,0.0 +Clc1cccc(Nc2ncnc3n[nH]c(NCc4ccccc4)c23)c1,0.0 +Brc1cccc(Nc2ncnc3c2sc2ncccc23)c1,0.0 +COc1cc2ncnc(Nc3cncc4ccccc34)c2cc1OC,0.0 +COc1nccc(-c2c(-c3ccc(F)cc3)ncn2[C@H]2CC[C@H](O)CC2)n1,0.0 +O=C(c1ccccc1Cl)c1oc2cc(O)ccc2c1-c1cccc2ccccc12,0.0 +C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CCC2=O,0.0 +Oc1ccc([C@H]2Oc3ccc(O)cc3[C@H]3CCCC[C@H]32)cc1,0.0 +O=c1c2oc3cc(O)ccc3c2oc2cc(O)cc(O)c12,0.0 +O=c1c2c(O)cc(O)cc2oc2oc3cc(O)ccc3c12,0.0 +Oc1ccc(C2=c3ccc4n3[C@@H]3C(=CC=4)CCCC[C@@H]23)cc1,0.0 +Oc1ccc(C2=C(Cc3ccccc3)c3ccc(O)cc3C2)cc1,0.0 +O=c1oc2cc(O)ccc2c(Cc2ccccc2)c1-c1ccc(Cl)cc1,0.0 +O=C1c2ccc(O)cc2C(=O)N1c1cccc2c(O)cccc12,0.0 +Oc1ccc2cc(-c3noc4cc(O)ccc34)ccc2c1,0.0 +Oc1ccc([C@H]2Oc3cccc(O)c3[C@H]3CCC[C@H]32)cc1,0.0 +C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O,0.0 +O=C1CC[C@@H]2c3cc(O)ccc3O[C@H](c3ccc(O)cc3)[C@@H]2C1,0.0 +Oc1ccc2cc(-c3nc4ccc(O)cc4o3)ccc2c1,0.0 +Oc1ccc(-c2nn(C3CCCC3)c3c(F)cccc23)cc1,0.0 +Oc1ccc2c(-c3nc4ccc(O)cc4o3)cccc2c1,0.0 +Oc1ccc(-c2nc3cc(O)cc(-c4ccco4)c3o2)cc1,0.0 +O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,0.0 +Oc1ccc2c(c1)C[C-]1Oc3cc(O)ccc3N=C21,0.0 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+Cc1nc2ccc(CN(CCF)c3cnc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])s3)cc2c(=O)[nH]1,0.0 +Nc1nc2c(c(=O)[nH]1)C[C@@H](CCc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2,0.0 +Cc1nc(N)nc2c1c(CCc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)cn2Cc1ccccc1,0.0 +NC(=[NH2+])c1ccc2[nH]c(-c3cccc(OC4CCCC4)c3O)cc2c1,0.0 +NC(=[NH2+])c1ccc2[nH]c(-c3cccc(Br)c3[O-])cc2c1,0.0 +NC(=[NH2+])c1ccc2cc([C@H]3C[C@H]3c3ccccc3)cc(Nc3ncccn3)c2c1,0.0 +NC(N)=Nc1ncc(Cl)c2ccc(-c3ccc4c(c3)OCO4)cc12,0.0 +NC(=[NH2+])c1ccc2nc(-c3cccc(Oc4ccccc4)c3O)[nH]c2c1,0.0 +NC(=[NH2+])c1ccc2cccc(NC(=O)OCc3ccccc3)c2c1,0.0 +NC(N)=Nc1ncc(Cl)cc1/C=C/C(=O)NCc1ccccc1,0.0 +NC(=[NH2+])c1ccc2cc(CCc3ccc4c(c3)CC[NH2+]C4)ccc2c1,0.0 +NC(=[NH2+])c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3O)cc2c1,0.0 +NC(N)=Nc1ncc(Cl)cc1/C=C/c1cccc(C(=O)[O-])c1,0.0 +NC(N)=Nc1ncc(Cl)cc1/C=C/c1ccc2c(c1)OCO2,0.0 +NC(=[NH2+])c1ccc2cc([C@H]3O[C@@H]3c3ccccc3)ccc2c1,0.0 +NC(=[NH2+])c1ccc2oc(-c3cccc(-c4ccccc4)c3O)cc2c1,0.0 +CC(C)COc1cccc(-c2nc3cc(F)c(C(N)=[NH2+])cc3[nH]2)c1O,0.0 +CC(C)Oc1cccc([C@@H]2C[C@@H]2c2ccc3cc(C(N)=[NH2+])ccc3c2)c1,0.0 +NC(=[NH2+])c1cc2c(O[C@@H](CO)c3ccccc3)cccc2s1,0.0 +NC(N)=Nc1ncc(Cl)cc1C#Cc1ccccc1,0.0 +NC(=[NH2+])c1ccc2cc(CCc3ccccc3)cc(-c3ccoc3)c2c1,0.0 +NC(=[NH2+])c1ccc2cc(CCc3ccccc3)cc(Nc3ncccn3)c2c1,0.0 +NC(=[NH2+])c1cc2c(O[C@@H](CNC(=O)Oc3ccccc3)c3ccccc3)cccc2s1,0.0 +NC(=[NH2+])c1ccc2cccc(Nc3ncccn3)c2c1,0.0 +NC(=[NH2+])c1cc2[nH]c(-c3cccc(OC[C@@H]4CCC[NH2+]C4)c3O)nc2cc1F,0.0 +NC(=[NH2+])c1cc2c(O[C@H](CNCc3ccccc3)c3ccccc3)cccc2s1,0.0 +NC(=[NH2+])c1ccc2cc(NC(=O)Nc3ccccc3)ccc2c1,0.0 +COc1ccc(C(=O)[O-])cc1-c1ccc2c(Cl)cnc(N=C(N)N)c2c1,0.0 +NC(=[NH2+])c1cc2c(O[C@H](COC(=O)NCc3ccccc3)c3ccccc3)cccc2s1,0.0 +NC(=[NH2+])c1cc2c(O[C@@H](c3ccccc3)c3nc(-c4ccccc4)no3)cccc2s1,0.0 +NC(=[NH2+])c1ccc2nc(-c3cc(Cl)cc(-c4cccc(N)c4)c3O)[nH]c2c1,0.0 +NC(=[NH2+])c1ccc2cc(C(=O)Nc3ccc4c(c3)C(C3CCCC3)=NCC4)ccc2c1,0.0 +NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)N3CCCC[C@@H]3C(=O)[O-])cc12,0.0 +NC(N)=[NH+]CCC[C@@H](CCl)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1,0.0 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+CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+]CC2CCN(S(=O)(=O)c3ccc(-n4cc(C(=O)[O-])cn4)cc3)CC2)ccc1O,0.0 +C[C@H](Cc1ccc2[nH]c(C(=O)NCC3CCC3)cc2c1)[NH2+]C[C@H](O)c1ccc(O)c(CO)c1,0.0 +CC(C)c1ccccc1OC[C@@H](O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1,0.0 +O=c1ccc2c([C@@H](O)C[NH2+]C3Cc4ccccc4C3)ccc([O-])c2[nH]1,0.0 +O=S(=O)([N-]c1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(CCc3ccccc3)cs2)cc1,0.0 +CC(C)S(=O)(=O)Oc1cccc2c(C[C@@H](C)[NH2+]C[C@H](O)c3cccc([N-]S(=O)(=O)c4cccs4)c3)c[nH]c12,0.0 +CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+]CC2CCN(c3ccc(C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])cc3)CC2)ccc1O,0.0 +C[C@H](Cc1c[nH]c2c(OCc3ccccc3)cccc12)[NH2+]C[C@H](O)c1cccc([N-]S(=O)(=O)c2cccs2)c1,0.0 +C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)[NH2+]C[C@H](O)c1cccc(NC(=O)c2ccccc2)c1,0.0 +C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)[NH2+]C[C@H](O)c1cccc(NCc2ccc3ccccc3c2)c1,0.0 +N#CN/C(=N\c1ccc2ccccc2c1)Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1,0.0 +O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(CCCC3CCCCC3)n2)cc1,0.0 +CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C[C@H]3[NH2+]CCc4cc(O)c(O)cc43)cc2)cc1,0.0 +CC(C)(Cc1ccc(N=[N+]=[N-])cc1)[NH2+]C[C@@H](O)COc1ccc(I)c2[nH]c3ccccc3c12,0.0 +O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2coc(Cc3ccc(F)c(F)c3)n2)cc1,0.0 +O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-n2ncc(Cc3cccc(F)c3)n2)cc1,0.0 +O=S(=O)(Nc1ccccc1)c1ccc2c(c1)CCN2c1noc(CCCC2CCCC2)n1,0.0 +C[C@H](Cc1ccc(Oc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)cc1)[NH2+]C[C@@H](O)c1cc(O)cc(O)c1,0.0 +COc1ccccc1CNC(=O)c1cc2cc(C[C@@H](C)[NH2+]C[C@H](O)c3ccc(O)c(CO)c3)ccc2[nH]1,0.0 +O=C(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1cccc2ccnn12,0.0 +O=S(=O)([N-]c1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3cccc(F)c3F)cs2)cc1,0.0 +O=c1[nH]c2c([O-])ccc([C@@H](O)C[NH2+][C@@H]3CCCC[C@H]3OCc3ccccc3)c2s1,0.0 +O=C1c2cccc3cccc(c23)C(=O)N1C[C@H]1CC[N@H+](C[C@H](O)COc2cccc3[nH]c4ccccc4c23)CC1,0.0 +O=S(=O)(Nc1ccccc1)c1ccc2c(c1)CCN2c1nc(CCCC2CCCC2)cs1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2ccccn2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +[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](c2ccco2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4ccccc4cc3-c3ccccc3)cc2)CC1,0.0 +O=C1Nc2ccc(N[C@H](COc3cncc(-c4ccc5c(c4)C(=O)C(=O)N5)c3)Cc3c[nH]c4ccccc34)cc2C1=O,0.0 +c1ccc2c(C[C@@H](COc3cncc(-c4ccc5nonc5c4)c3)Nc3ccc4nonc4c3)c[nH]c2c1,0.0 +O=C1Cc2cc(N[C@H](COc3cncc(-c4ccc5c(c4)CC(=O)N5)c3)Cc3c[nH]c4ccccc34)ccc2N1,0.0 +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]c2ccc(N[C@H](COc3cncc(-c4ccc5[nH]c(=O)oc5c4)c3)Cc3c[nH]c4ccccc34)cc2o1,0.0 +Nc1ncnc2nc(-c3ccc(C[N@H+]4CC[C@H](n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)cc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnccc3c2)c1)Cc1cnc2ccccc2c1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2cccs2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2ccccc2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)C(F)(F)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +Nc1n[nH]c2nc(-c3ccc(C[N@H+]4CC[C@H](n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)cc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnc(-c4ccccc4)cc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnccc3c2)c1)Cc1ccc2ccccc2c1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3nnccc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +O=C([O-])c1ccc2nc(-c3ccccc3)c(-c3ccc(C[N@H+]4CC[C@H](n5c(=O)[nH]c6ccccc65)CC4)cc3)nc2c1,0.0 +Nc1ncnc2nc(-c3ccc(C[N@H+]4CC[C@H](n5cnc6c(N)ncnc65)CC4)cc3)c(-c3ccccc3)cc12,0.0 +c1ccc(-c2cc3ccncc3nc2-c2ccc(C[N@H+]3CC[C@H](c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnccc3c2)c1)Cc1n[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cnc2ccc(-c3ccncc3)cc2c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](C2CC2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](CNc1ncc(-c2ccc3cncnc3c2)s1)Cc1ccc(C(F)(F)F)cc1,0.0 +[NH3+][C@H](COc1cncc(/C=C/c2cc[nH+]c(NCc3ccccc3)c2)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnccc3c2)c1)Cc1csc2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnc(-c4ccncc4)cc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](CNc1nnc(-c2ccc3cnccc3c2)o1)Cc1ccc(C(F)(F)F)cc1,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4ccc(-c5nnn[n-]5)cc4nc3-c3ccccc3)cc2)CC1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3[nH]c(=O)oc3c2)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 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4cnc5ccccc5c4)c3)cc12,0.0 +[NH3+][C@H](COc1cncc(-c2cnc3c(c2)CC(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](CNc1ncc(-c2ccc3c(c2)CNC3=O)s1)Cc1ccc(C(F)(F)F)cc1,0.0 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4cccc5c4OC(F)(F)O5)c3)cc12,0.0 +CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CNCCc4n[nH]c(-c5ccccc5)n4)cc3)nc2n1,0.0 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+Cc1cc(N)[nH+]c(C[C@H]2C[NH2+]C[C@H]2NCCOCCc2cccc(F)c2)c1,0.0 +CCCN(CCc1ccc(-c2ccccc2)cc1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]1NC(C)=O,0.0 +CCCN(CCc1cccc(-c2ccccc2)c1)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 +CC(=O)N[C@@H]1[C@@H]([NH3+])CC(C(=O)[O-])=C[C@H]1OCCCc1ccc(-c2ccccc2)cc1,0.0 +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 +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]([NH3+])CC(C(=O)[O-])=C[C@H]1OCc1ccccc1,0.0 +CC[C@@H](CCc1ccccc1)O[C@@H]1C=C(C(=O)[O-])C[C@H]([NH3+])[C@H]1NC(C)=O,0.0 +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 +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](N)CC(C(=O)[O-])=C[C@H]1[N@H+]1CC[C@H](C)CC1,0.0 +CC(=O)N[C@H]1[C@H]([NH+]2CCCC2)C=C(C(=O)[O-])C[C@@H]1N,0.0 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+C[C@H](Cc1ccc(OCc2nonc2C(N)=O)cc1)[NH2+]C[C@@H](O)c1cc(O)cc(O)c1,0.0 +C[C@H](Cc1ccc2[nH]c(C(=O)NCC3CCC3)cc2c1)[NH2+]C[C@H](O)c1ccc(O)c(CO)c1,0.0 +COc1cccc(CCNC(=O)c2cc3cc(C[C@@H](C)[NH2+]C[C@H](O)c4ccc(O)c(CO)c4)ccc3[nH]2)c1,0.0 +CC(C)(Cc1ccc(-c2ccccc2)cc1)[NH2+]C[C@@H](O)c1ccc(O)c2c1OCC(=O)N2,0.0 +C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)[NH2+]C[C@H](O)c1cccc(OCc2ccccc2)c1,0.0 +C[C@H](Cc1ccc(OCc2no[n+]([O-])c2C(N)=O)cc1)[NH2+]C[C@@H](O)c1cc(O)cc(O)c1,0.0 +O=CNc1cc([C@@H](O)C[NH2+]CCc2ccc(OC3Cc4ccccc4C3)cc2)ccc1O,0.0 +CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+]C2CCN(c3ccc(C(=O)NCC(=O)[O-])cc3)CC2)ccc1O,0.0 +C[NH+]1CCN(CC(=O)NCCCC(=O)Nc2ccc(CC(C)(C)[NH2+]C[C@@H](O)c3ccc(O)c4c3OCC(=O)N4)cc2)CC1,0.0 +O=S(=O)([N-]c1ccc(CC[NH2+]C[C@H](O)COc2ccc(O)cc2)cc1)c1cnc2ccccc2c1,0.0 +O=S(=O)(Nc1ccccc1)c1ccc2c(c1)CCN2c1noc(CCCC2CCCC2)n1,0.0 +O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)COc2ccc(O)cc2)cc1)c1ccc2ccccc2c1,0.0 +O=c1[nH]c2c([O-])ccc([C@@H](O)C[NH2+]C3CCN(CC[NH+]4CCCCCC4)CC3)c2s1,0.0 +O=C1c2cccc3cccc(c23)C(=O)N1C[C@H]1CC[N@H+](C[C@@H](O)COc2cccc3[nH]ccc23)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 +C[C@H](Cc1ccc(NC(=O)Cc2[nH+]ccn2Cc2ccccc2)cc1)[NH2+]C[C@H](O)COc1ccccc1,0.0 +N#CN/C(=N\c1cccc(Oc2ccccc2)c1)Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1,0.0 +O=C(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2ccccc2)cc1,0.0 +C[C@H](Cc1cccc2ccccc12)[NH2+]C[C@H](O)c1cc(O)cc(O)c1,0.0 +CC(C)(Cc1ccccc1)[NH2+]C[C@H](O)c1ccc([O-])c2[nH]c(=O)sc12,0.0 +O=S(=O)([N-]c1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3cccc(F)c3F)cs2)cc1,0.0 +N#CN/C(=N\c1cccc2ccccc12)Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1,0.0 +O=S(=O)([N-]c1ccc(CC[NH2+]C[C@H](O)COc2cccnc2)cc1)c1cnc2ccccc2c1,0.0 +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)c1cccc(CCc2ccccc2)c1,0.0 +O=C1Nc2ccc(N[C@H](COc3cncc(-c4ccc5c(c4)C(=O)C(=O)N5)c3)Cc3c[nH]c4ccccc34)cc2C1=O,0.0 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+Cc1n[nH]c2ncc(-c3cc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)cc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2ccc[nH]2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2[nH]cc[nH+]2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +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(=C/c2ccc[nH]2)C(=O)N3)c1)Cc1ccccc1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2ccco2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)C(F)(F)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3nnccc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cnc(-c2ccco2)c(-c2ccc3cnccc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +COc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H]([NH3+])Cc5c[nH]c6ccccc56)c4)cc3c2cc1OC,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3[nH]nc(-c4ccc[nH]4)c3c2)c1)Cc1c[nH]c2ccccc12,0.0 +Cc1n[nH]c2ccc(-c3cc(OC[C@@H]([NH3+])Cc4c[nH]c5ncccc45)cnc3-c3ccoc3)cc12,0.0 +[NH3+][C@H](COc1cncc(-c2cnc3c(c2)CC(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnc(-c4ccncc4)cc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2cccnc2)C(=O)N3)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 +c1ccc2c(C[C@@H](COc3cncc(-c4cc5cnccc5s4)c3)Nc3cc4cnccc4s3)c[nH]c2c1,0.0 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4ccc5c(c4)OC(F)(F)C(F)(F)O5)c3)cc12,0.0 +Cc1n[nH]c2cnc(-c3cc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)nc12,0.0 +Cc1n[nH]c2ccc(-c3cc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)nc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2cccs2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +CC(C)(Cc1ccco1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +CC(C)(Cc1ccccc1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)C(=O)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 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+Cc1cc(N)[nH+]c(C[C@@H]2C[NH2+]C[C@@H]2OCC[NH2+]CCOc2cccc(F)c2)c1,0.0 +[NH2+]=C1Nc2cc(C[NH2+]Cc3cccc(Cl)c3)ccc2[C@H]2CCC[C@@H]12,0.0 +C[N@@H+]1CCC[C@@H]1COc1ccc(-c2cccc(N)[nH+]2)c2ccccc12,0.0 +Cc1cc(C[C@H]2C[NH2+]C[C@H]2NCC[NH2+]CCc2cccc(F)c2)cc(N)[nH+]1,0.0 +[NH2+]=C(Nc1ccc(CCNCc2cccc(Cl)c2)cc1)c1cccs1,0.0 +Cc1cc(N)[nH+]c(C[C@H]2C[NH2+]C[C@H]2NCCOCCc2cccc(F)c2)c1,0.0 +N/C(=N\c1ccc2sc(N)nc2c1)c1cccs1,0.0 +C[NH+]1CCN(CCOc2ccc(-c3cccc(N)[nH+]3)c3ccccc23)CC1,0.0 +Nc1cccc(-c2ccc(OC[C@@H]3C[C@H]4CC[N@@H+]3CC4)c3ccccc23)[nH+]1,0.0 +Nc1cccc(-c2ccc(OCC[NH+]3CCCC3)c3c2CCC3)[nH+]1,0.0 +Cc1cc(N)[nH+]c(C[C@@H]2C[NH2+]C[C@@H]2OCc2ccc(-c3ccc(F)c(C)c3)cc2)c1,0.0 +CC(C)c1cc(CCC[NH2+]Cc2cccc(/N=C(/N)c3cccs3)c2)cc(C(C)C)c1O,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)c3c2CCCC3)CC1,0.0 +Cc1ncsc1C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c1cccc(Cl)c1,0.0 +C[NH+]1CCN(CCOc2ccc(-c3cccc(N)[nH+]3)c3c2CCC3)CC1,0.0 +Nc1cccc(-c2ccc(OCC[NH+]3CCCC3)c3ccccc23)[nH+]1,0.0 +NC1=[NH+][C@H](c2ccccc2)Cc2sccc21,0.0 +C[NH+](C)CCOc1ccc(-c2cccc(N)[nH+]2)c2c1CCCCC2,0.0 +CC(=O)N[C@@H]1[C@@H]([NH3+])CC(C(=O)[O-])=C[C@H]1OCc1ccccc1,0.0 +CCCN(CCc1ccc(Cc2ccccc2)cc1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]1NC(C)=O,0.0 +CC[C@@H](CCC1CCCCC1)O[C@@H]1C=C(C(=O)[O-])C[C@H]([NH3+])[C@H]1NC(C)=O,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 +CC(=O)N[C@H]1[C@H]([NH+]2CCCCCC2)C=C(C(=O)[O-])C[C@@H]1N,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(=O)N[C@@H]1[C@@H](N)CC(C(=O)[O-])=C[C@H]1[N@H+]1CC[C@H](C)CC1,0.0 +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](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](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(CCc1cccc(-c2ccccc2)c1)C(=O)[C@@H]1OC(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](N)[C@H]1NC(=O)C(F)(F)F,0.0 +CC(=O)N[C@H]1[C@H]([N@@H+]2[C@@H]3CCC[C@H]2CC3)C=C(C(=O)[O-])C[C@@H]1N,0.0 +CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]1NC(=O)CC,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]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]([C@@H](O)[C@@H](O)CO)OC(C(=O)[O-])=C[C@@H]1NC(N)=[NH2+],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[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](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(=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]1[C@H]([NH+]2CCCCCCCC2)C=C(C(=O)[O-])C[C@@H]1N,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(=O)N2[C@H](C)CC[C@H]2C)OC(C(=O)[O-])=C[C@@H]1[NH3+],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 +CC(=O)N[C@H]1[C@H]([NH+]2CCCC2)C=C(C(=O)[O-])C[C@@H]1N,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 +CCN(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]1[C@@H]([NH3+])CC(C(=O)[O-])=C[C@H]1OC1CCCCC1,0.0 +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](CC(C)C)[C@@H]1O[C@@H](C(=O)[O-])C[C@H]1c1c[nH+]c[nH]1,0.0 +CC(=O)N[C@@H]1[C@@H]([NH3+])C=C(C(=O)[O-])O[C@H]1C(=O)N1[C@H](C)CCN1C,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]([NH+]2CCCCC2)C=C(C(=O)[O-])C[C@@H]1N,0.0 +CC(=O)N[C@@H]1[C@@H]([NH3+])CC(C(=O)[O-])=C[C@H]1Oc1ccccc1,0.0 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+CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+]C2CCN(c3ccc(C(=O)N4CCC[C@H]4C(=O)[O-])cc3)CC2)ccc1O,0.0 +O=C([O-])c1ccc(Oc2ccc(CC[NH2+]C[C@H](O)c3cccc(Cl)c3)cc2)nc1,0.0 +CC(C)c1ccccc1OC[C@@H](O)C[N@H+]1CC[C@H](CN2C(=O)CCCC2=O)CC1,0.0 +C=CCc1ccccc1OC[C@@H](O)C[N@H+]1CC[C@H](CN2C(=O)c3ccccc3C2=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(Cc1nc2ccccc2n1Cc1ccccc1)Nc1ccc(CC[NH2+]C[C@H](O)COc2ccccc2)cc1,0.0 +O=C(Nc1ccccc1)Nc1ccc(S(=O)(=O)N2CCC(C[NH2+]C[C@H](O)COc3ccc(O)cc3)CC2)cc1,0.0 +CC(C)(Cc1ccccc1)[NH2+]C[C@@H](O)c1ccc([O-])c2[nH]c(=O)ccc12,0.0 +CS(=O)(=O)/N=C(\[O-])c1ccc(-c2ccc(CC[NH2+]C[C@H](O)c3ccccc3)cc2)cc1CC1CCCCC1,0.0 +O=c1[nH]c2c([O-])ccc([C@@H](O)C[NH2+][C@H]3CCCc4ccccc43)c2s1,0.0 +CC(C)Cc1cc(-c2ccc(OCC[NH2+]C[C@H](O)c3cccc(Cl)c3)cc2)ccc1C(=O)[O-],0.0 +O=C1c2cccc3cccc(c23)C(=O)N1C[C@H]1CC[N@H+](C[C@H](O)COc2cccc3[nH]c4ccccc4c23)CC1,0.0 +O=C1c2cccc3cccc(c23)C(=O)N1[C@H]1CC[N@H+](C[C@H](O)COc2cccc3[nH]c4ccccc4c23)CC1,0.0 +O=C1c2cccc3cccc(c23)C(=O)N1C[C@H]1CC[N@H+](C[C@@H](O)COc2cccc3[nH]ccc23)CC1,0.0 +CC(C)c1ccccc1OC[C@@H](O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1,0.0 +O=C(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1cccc(-c2ccccc2)c1,0.0 +O=S(=O)(Nc1ccccc1)c1ccc2c(c1)CCN2c1cccc(CCCC2CCCC2)[nH+]1,0.0 +O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(Cc3cccc(F)c3)n2)cc1,0.0 +CC(C)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)C[N@H+]1CC[C@H](CN2C(=O)c3ccccc3C2=O)CC1,0.0 +O=C(c1ccccc1)[C@H]1CC[N@H+](C[C@@H](O)COc2cccc3[nH]c4ccccc4c23)CC1,0.0 +Cc1onc(-c2ccccc2)c1C[NH2+]C[C@H](O)c1ccc([O-])c2[nH]c(=O)sc12,0.0 +O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2coc(Cc3ccc(F)c(F)c3)n2)cc1,0.0 +O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-n2ncc(Cc3cccc(F)c3)n2)cc1,0.0 +CC(C)(Cc1ccc(-c2ccccc2)cc1)[NH2+]C[C@@H](O)c1ccc(O)c2c1OCC(=O)N2,0.0 +C[C@@H]([NH2+]C[C@H](O)c1ccc([O-])c2[nH]c(=O)sc12)c1ccc2ccccc2c1,0.0 +O=S(=O)([N-]c1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(CCc3ccccc3)cs2)cc1,0.0 +COc1cc2c3c(cccc3c1)C(=O)N(C[C@H]1CC[N@H+](C[C@H](O)COc3ccccc3C(C)C)CC1)C2=O,0.0 +COc1ccc(C[C@H]2CC[N@H+](C[C@@H](O)COc3cccc4[nH]c5ccccc5c34)CC2)cc1,0.0 +O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(COc3ccc(F)cc3)n2)cc1,0.0 +O=S(=O)(Nc1ccccc1)c1ccc2c(c1)CCN2c1noc(CCCC2CCCC2)n1,0.0 +O=[N+]([O-])[CH-]/C(=N/c1cccc2ccccc12)Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1,0.0 +C[C@H](Cc1c[nH]c2c(OCc3ccccc3)cccc12)[NH2+]C[C@H](O)c1cccc([N-]S(=O)(=O)c2cccs2)c1,0.0 +C[C@H](Cc1ccc2[nH]c(C(=O)NCc3ccccn3)cc2c1)[NH2+]C[C@H](O)c1ccc(O)c(CO)c1,0.0 +O=c1ccc2c([C@@H](O)C[NH2+]C3Cc4ccccc4C3)ccc([O-])c2[nH]1,0.0 +O[C@H](COc1cccc2[nH]c3ccccc3c12)C[N@H+]1CC[C@H](Cc2cccnc2)CC1,0.0 +O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)COc2ccc(O)cc2)cc1)c1ccc2ccccc2c1,0.0 +O=S(=O)(Nc1ccccc1)c1ccc2c(c1)CCN2c1nc(CCCC2CCCC2)cs1,0.0 +COc1cccc(CCNC(=O)c2cc3cc(C[C@@H](C)[NH2+]C[C@H](O)c4ccc(O)c(CO)c4)ccc3[nH]2)c1,0.0 +O=C(NCCc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(CC[NH2+]C[C@H](O)c3cccnc3)cc2)cc1,0.0 +CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+]C2CCN(c3ccc(C(=O)N4CCC[C@H]4C(=O)[O-])cc3)CC2)ccc1O,0.0 +CC(C)c1ccccc1OC[C@@H](O)C[N@H+]1CC[C@H](CN2C(=O)CCCC2=O)CC1,0.0 +O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(CCCC3CCCCC3)n2)cc1,0.0 +O=C(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1cccc(CCc2ccccc2)c1,0.0 +O=CNc1cc([C@@H](O)C[NH2+]CCc2ccc(Oc3ccccc3)cc2)ccc1O,0.0 +O=c1[nH]c2c([O-])ccc([C@@H](O)C[NH2+][C@@H]3CCCC[C@H]3OCc3ccccc3)c2s1,0.0 +CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C[C@H]3[NH2+]CCc4cc(O)c(O)cc43)cc2)cc1,0.0 +C[C@H](Cc1ccc(OCc2nonc2C(N)=O)cc1)[NH2+]C[C@@H](O)c1cc(O)cc(O)c1,0.0 +CC(C)(Cc1ccccc1)[NH2+]C[C@@H](O)c1ccc([O-])c2[nH]c(=O)ccc12,0.0 +O=C(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1cccc(-c2ncc[nH]2)c1,0.0 +O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(CCCC3CCCC3)n2)cc1,0.0 +CCCCCCc1cccc(N2CCc3cc(S(=O)(=O)Nc4ccccc4)ccc32)c1,0.0 +C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)[NH2+]C[C@H](O)c1cccc(OCc2ccccc2)c1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnc(-c4ccccc4)cc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4ccc5c(c4)OC(F)(F)C(F)(F)O5)c3)cc12,0.0 +CC(C)=C1C(=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)(Cc1c[nH]c2ccccc12)[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 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2ccco2)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 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2[nH]cc[nH+]2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnc(-c4ccco4)cc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)C(F)(F)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnc(C#Cc4ccccc4)cc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +CC(C)(Cc1ccco1)[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](c2ccccc2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2cccc3cnccc23)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](C2CC2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4cccc5c4OC(F)(F)O5)c3)cc12,0.0 +[NH3+][C@H](CNc1cncc(Nc2cccc3cnccc23)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3[nH]nc(-c4ccccc4)c3c2)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2cccs2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)C(=O)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +CC(C)(Cc1ccccc1)[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 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4ccc5ccccc5c4)c3)cc12,0.0 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+NC(=O)NCc1cccc(-c2cccc(-c3cc4c[nH+]ccc4[nH]3)c2O)c1,0.0 +C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(N)=[NH2+])cc1)c1ccc(NC(=O)c2cccc(Oc3ccccc3)c2)cc1,0.0 +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(C(=O)Nc2cccc(Oc3ccccc3)c2)cc1,0.0 +C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(N)=[NH2+])cc1)c1ccc2c(c1)NC(=O)CO2,0.0 +C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(N)=[NH2+])cc1)c1ccc(C(F)(F)F)cc1C(F)(F)F,0.0 +C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(N)=[NH2+])cc1)c1cccc(OCc2ccccc2)c1,0.0 +C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(N)=[NH2+])cc1)c1ccc(Cc2ccccc2)cc1,0.0 +O=C(NCc1cccc(-c2cccc(-c3cc4c[nH+]ccc4[nH]3)c2O)c1)[C@@H](CO)c1ccccc1,0.0 +C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(N)=[NH2+])cc1)c1ccc(NC(=O)C2CC[NH2+]CC2)cc1,0.0 +C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(N)=[NH2+])cc1)c1ccc(C(=O)Nc2ccccc2)cc1,0.0 +CCCCCNC(=O)NCc1cccc(-c2cccc(-c3cc4c[nH+]ccc4[nH]3)c2O)c1,0.0 +NC(=[NH2+])c1ccc2nc(-c3cc(Cl)cc(-c4cccc(N)c4)c3O)[nH]c2c1,0.0 +COc1cccc(COc2ccc([C@@H](C)NC(=O)CNC(=O)Nc3ccc(C(N)=[NH2+])cc3)cc2)c1,0.0 +Cc1cccc(C(=O)Nc2ccc([C@H](C)NC(=O)CNC(=O)Nc3ccc(C(N)=[NH2+])cc3)cc2)c1,0.0 +C[C@H](NC(=O)CNC(=O)Nc1ccc(C(N)=[NH2+])cc1)c1cccc(Br)c1,0.0 +C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(N)=[NH2+])cc1)c1ccc(NC(=O)c2ccccc2)cc1,0.0 +C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(N)=[NH2+])cc1)c1ccc(Oc2ccccc2)cc1,0.0 +COc1ccc(Oc2ccc([C@@H](C)NC(=O)CNC(=O)Nc3ccc(C(N)=[NH2+])cc3)cc2)cc1,0.0 +C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(N)=[NH2+])cc1)c1ccc(N2CCOCC2)c(Br)c1,0.0 +C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(N)=[NH2+])cc1)c1ccc(N2CCOCC2)c(C(F)(F)F)c1,0.0 +NC(=[NH2+])c1ccc(NC(=O)NCC(=O)NC(c2ccccc2)c2ccccc2)cc1,0.0 +C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(N)=[NH2+])cc1)c1ccc(NC(=O)C2CC2)cc1,0.0 +CCOc1cc([C@@H](Nc2ccc(C(N)=[NH2+])cc2)C(=O)[O-])ccc1OCc1ccccc1,0.0 +NC(=[NH2+])c1ccc2nc(-c3nc4ccccc4[nH]3)[nH]c2c1,0.0 +NC(=[NH2+])c1ccc2[nH]c(-c3cc(CC(=O)[O-])cc(-c4cccc(-c5nnn[n-]5)c4)c3O)cc2c1,0.0 +O=C([O-])c1cccc(OCc2ccc(Cl)cc2Cl)c1OCc1ccc(Cl)cc1Cl,0.0 +O=C([O-])[C@@H](O)c1cccc(OCc2ccccc2Cl)c1OCc1ccccc1Cl,0.0 +O=C([O-])Cc1cccc(OCc2ccccc2Cl)c1OCc1ccccc1Cl,0.0 +O=C([O-])c1ccc2c3c(n(Cc4ccccc4)c2c1)CCCC3,0.0 +O=C([O-])COc1cccc(-c2ccccc2-c2cc(-c3ccccc3)c(-c3ccccc3)[nH]2)c1,0.0 +O=C([O-])CCCCn1c2ccccc2c2ccccc21,0.0 +O=C([O-])c1cccc2c3c(n(Cc4ccccc4F)c12)CCCC3,0.0 +O=C([O-])c1cccc2c3c(n(Cc4ccc(F)cc4)c12)CCCC3,0.0 +O=C([O-])c1cccc2c3c(n(Cc4cccc(F)c4)c12)CCCC3,0.0 +O=C([O-])COc1cccc(-c2ccccc2-c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1,0.0 +O=C([O-])COc1cccc(-c2ccccc2-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c1,0.0 +CCCn1c2c(c3cccc(C(=O)[O-])c31)CCCCC2,0.0 +O=C([O-])c1cccc2c3c(n(Cc4ccc(F)cc4)c12)CCCCC3,0.0 +O=C([O-])c1cccc2c3c(n(Cc4cccc(F)c4)c12)CCCCC3,0.0 +O=C([O-])c1cccc2c3c(n(Cc4ccccc4)c12)CCCC3,0.0 +O=C([O-])c1cccc2c3c(n(Cc4ccccc4)c12)CCC3,0.0 +O=C([O-])c1cccc2c3c(n(Cc4ccccc4)c12)CCCCC3,0.0 +CCc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1-c1cccc(C(=O)[O-])c1,0.0 +COc1cccc(Cn2c3c(c4cccc(C(=O)[O-])c42)CCCC3)c1,0.0 +CCCn1c2c(c3cccc(C(=O)[O-])c31)CCCC2,0.0 +O=C([O-])c1cccc2c3c(n(Cc4ccccc4F)c12)CCCCC3,0.0 +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 +CO[C@@H](C(=O)[O-])c1cccc(OCc2ccccc2Cl)c1OCc1ccccc1Cl,0.0 +Cn1c(-c2ccccc2-c2cccc(NCC(=O)[O-])c2)nc(-c2ccccc2)c1-c1ccccc1,0.0 +CCn1c(-c2ccccc2-c2cccc(OCC(=O)[O-])c2)nc(-c2ccccc2)c1-c1ccccc1,0.0 +O=C([O-])c1cccc2c3c(n(Cc4ccccc4C(F)(F)F)c12)CCCCC3,0.0 +O=C([O-])COc1cccc(-c2ccccc2-c2nc(-c3ccccc3)c(-c3ccccc3)n2CCF)c1,0.0 +CCCCCCCC/C=C\CCCCCCCC(=O)[O-],0.0 +COc1ccccc1Cn1c2c(c3cccc(C(=O)[O-])c31)CCCC2,0.0 +CCn1c(-c2ccccc2-c2cccc(NCC(=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-])c1cccc2c3c(n(Cc4ccccc4C(F)(F)F)c12)CCCC3,0.0 +CCCCCCCCCCCCCCCC(=O)[O-],0.0 +CC(C)Cn1c(-c2ccccc2-c2cccc(NCC(=O)[O-])c2)nc(-c2ccccc2)c1-c1ccccc1,0.0 +CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4c(c3)CCC(=O)N4)ncc2C(F)(F)F)c1,0.0 +Cc1ccc(-c2cnc3ccccc3n2)cc1Nc1ncc2ccn(-c3ccccn3)c2n1,0.0 +COc1cc(Nc2ncc3ccn(-c4cccc(Cc5nnn[n-]5)c4)c3n2)cc(OC)c1OC,0.0 +CS(=O)(=O)c1ccccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F,0.0 +Nc1ncc(NC(=O)c2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2Cl)cc1Cl,0.0 +COc1cc(Nc2ncc3ccn(-c4cccc(-c5nnn[n-]5)c4)c3n2)cc(OC)c1OC,0.0 +Cc1ccc(C(N)=O)cc1Nc1ncc2ccn(-c3ccccn3)c2n1,0.0 +O=C1Cc2cc(Nc3ncc(C(F)(F)F)c(NCc4ccccc4S(=O)(=O)N4CCCC4)n3)ccc2N1,0.0 +O=C1CCc2cc(Nc3ncc(C(F)(F)F)c(NCc4ccccn4)n3)ccc2N1,0.0 +CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4c(c3)CC(=O)N4)ncc2C(F)(F)F)c1,0.0 +COc1cc(Nc2ncc3ccn(-c4cccc(C(F)(F)F)c4)c3n2)cc(OC)c1OC,0.0 +COc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NC5CC5)c4)c3n2)cc(OC)c1OC,0.0 +CN(c1ccccc1CNc1nc(Nc2ccc3c(c2)CS(=O)(=O)[N-]3)ncc1C(F)(F)F)S(C)(=O)=O,0.0 +CNC(=O)CCc1cccc(-n2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)c1,0.0 +COc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NCC[NH+]5CCCC5)c4)c3n2)cc(OC)c1OC,0.0 +COc1cc(Nc2ncc3ccn(-c4cccc(CC(=O)NC5CC5)c4)c3n2)cc(OC)c1OC,0.0 +COc1cc(Nc2ncc3ccn(-c4cccc(CCC(=O)NCC(C)C)c4)c3n2)cc(OC)c1OC,0.0 +O=C1Cc2cc(Nc3ncc(C(F)(F)F)c(NCc4ccccc4)n3)ccc2N1,0.0 +COc1cc(Nc2ncc3ccn(-c4ccc(C)cc4)c3n2)cc(OC)c1OC,0.0 +COc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NCCNC(C)=O)c4)c3n2)cc(OC)c1OC,0.0 +COc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NCCO)c4)c3n2)cc(OC)c1OC,0.0 +COc1cc(Nc2ncc3ccn(-c4cccc(C(=O)[O-])c4)c3n2)cc(OC)c1OC,0.0 +CCNC(=O)Cc1cccc(-n2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)c1,0.0 +O=C1Cc2cc(Nc3ncc(Cl)c(NCc4ccccn4)n3)ccc2N1,0.0 +COc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NCC[NH3+])c4)c3n2)cc(OC)c1OC,0.0 +COc1cc(Nc2ncc3ccn(-c4cccc(C)c4)c3n2)cc(OC)c1OC,0.0 +COc1cc(Nc2ncc3ccn(-c4cccc(CC(=O)[O-])c4)c3n2)cc(OC)c1OC,0.0 +COc1cc(Nc2ncc3ccn(-c4cccc(CCC(=O)[O-])c4)c3n2)cc(OC)c1OC,0.0 +CCNC(=O)CCc1cccc(-n2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)c1,0.0 +COc1cc(Nc2ncc3ccn(-c4cccc(CC(=O)NCC[NH3+])c4)c3n2)cc(OC)c1OC,0.0 +COC(=O)CNC(=O)CCc1cccc(-n2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)c1,0.0 +CCNC(=O)c1cccc(-n2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)c1,0.0 +Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12,0.0 +C[NH+](C)[C@@H]1CCC[C@H]1Nc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F,0.0 +Cc1cc(N2CCOCC2)cc2nc(-c3c(NC[C@@H](O)c4ccccc4Cl)cc[nH]c3=O)[nH]c12,0.0 +Cc1cccc(Nc2ncc3ccn(-c4ccccn4)c3n2)c1,0.0 +COC(=O)CNC(=O)Cc1cccc(-n2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)c1,0.0 +COc1cc(Nc2ncc3ccn(-c4cccc(CC#N)c4)c3n2)cc(OC)c1OC,0.0 +CN(c1cccc(CNc2nc(Nc3ccc4c(c3)CC(=O)N4)ncc2C(F)(F)F)c1)S(C)(=O)=O,0.0 +COc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NCC[NH3+])n4)c3n2)cc(OC)c1OC,0.0 +COc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NCC[NH+](C)C)c4)c3n2)cc(OC)c1OC,0.0 +COc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NCCCO)c4)c3n2)cc(OC)c1OC,0.0 +O=C1Cc2cc(Nc3ncc(Br)c(NCc4ccccn4)n3)ccc2N1,0.0 +O=C1Cc2cc(Nc3ncc(C(F)(F)F)c(NCc4ccccn4)n3)ccc2N1,0.0 +c1ccc(Oc2ccc3n[nH]c(-c4nc5cc(N6CCC([NH+]7CCCCC7)CC6)ccc5[nH]4)c3c2)cc1,0.0 +c1ccc(COc2ccc3[nH]nc(-c4nc5cc(N6CCC([NH+]7CCCCC7)CC6)ccc5[nH]4)c3c2)cc1,0.0 +C[NH+]1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1,0.0 +C[N@@H+]1CCCN(c2ccc3nc(-c4c(N)c5ccccc5[nH]c4=O)[nH]c3c2)CC1,0.0 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+NC(=[NH2+])c1ccc2nc(-c3cc(Cl)cc(-c4cccc(N)c4)c3O)[nH]c2c1,0.0 +NC(=[NH2+])c1cc2c(O[C@@H](C(=O)Nc3ccc(C(=O)N4CCCC4)cc3)c3ccccc3)cccc2s1,0.0 +NC(=[NH2+])c1ccc2cc(NC(=O)Nc3ccccc3)ccc2c1,0.0 +NC(=[NH2+])c1cc2[nH]c(-c3cccc(OC[C@H]4CCC[NH2+]4)c3O)nc2cc1F,0.0 +CSc1sc(C(N)=[NH2+])cc1-c1csc(Nc2ccc(OCc3ccccc3)cc2)n1,0.0 +CSc1sc(C(N)=[NH2+])cc1-c1csc(Nc2ccc(Oc3ccccc3)cc2)n1,0.0 +NC(=[NH2+])c1cc2[nH]c(-c3cccc(OC[C@@H]4CCCO4)c3O)nc2cc1F,0.0 +NC(=[NH2+])c1ccc2cc(C#Cc3ccc(C[NH3+])cc3)ccc2c1,0.0 +NC(=[NH2+])c1ccc2cc([C@H]3O[C@@H]3c3ccccc3)ccc2c1,0.0 +CSc1sc(C(N)=[NH2+])cc1-c1csc(Nc2ccc(Nc3ccccc3)cc2)n1,0.0 +NC(=[NH2+])c1ccc2cc(/C=C/c3cccc(CCO)c3)ccc2c1,0.0 +CSc1sc(C(N)=[NH2+])cc1-c1csc(Nc2ccc(Cc3ccccc3)cc2)n1,0.0 +NC(=[NH2+])c1ccc2cc(CCc3ccccc3)cc(Nc3ncccn3)c2c1,0.0 +CSc1sc(C(N)=[NH2+])cc1-c1csc(Nc2cccc3ccccc23)n1,0.0 +CC(C)C1=NCCc2ccc(NC(=O)c3cc(Nc4ncccn4)c4cc(C(N)=[NH2+])ccc4c3)cc21,0.0 +NC(=[NH2+])c1cc2c(O[C@@H](CNC(=O)Nc3ccccc3)c3ccccc3)cccc2s1,0.0 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+O=C(NCc1cccc2ccccc12)c1cc(-c2cccnc2)nc2ccccc12,0.0 +O=C(Nc1cccs1)c1ccc([N-]S(=O)(=O)c2ccc(Cl)cc2)cc1,0.0 +Nc1nc2c(Cc3cccc(Oc4ccccc4)c3)c[nH]c2c(=O)[nH]1,0.0 +C[NH+]1CCN(C(=O)c2ccc(-c3ccc(C(=O)N4CCc5c([nH]c6ccccc56)[C@@H]4c4ccc5c(c4)CCO5)o3)cc2)CC1,0.0 diff --git a/dudad/data/DUDAD_rock1.csv b/dudad/data/DUDAD_rock1.csv new file mode 100644 index 0000000000000000000000000000000000000000..ef019898d1b69126dff9b3fcdc07b1b884e3e577 --- /dev/null +++ b/dudad/data/DUDAD_rock1.csv @@ -0,0 +1,5114 @@ +SMILES,rock1 +CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)[C@@H](c2ccc3ccccc3c2)CC(=O)N1,1.0 +CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)[C@@H](c2ccc(C(F)(F)F)cc2)CC(=O)N1,1.0 +CCn1c(-c2nonc2N)nc2cnc(Oc3cccc(NC(=O)c4ccc(N(C)C)cc4)c3)cc21,1.0 +COc1ccc(C2=N[C@H](c3ccc(Cl)cc3F)/C(=C(\[O-])Nc3ccc4[nH]ncc4c3)C(C)=N2)cn1,1.0 +COc1ccc(C2=N[C@H](c3ccc(Cl)cc3F)/C(=C(\[O-])Nc3ccc4[nH]ncc4c3)C(C)=N2)cc1,1.0 +c1ccc2c(c1)CC[C@@H](Nc1nc(Nc3ccncc3)nc(N3CC[NH2+]CC3)n1)C2,1.0 +COc1cc(C2=N[C@H](c3ccc(Cl)cc3F)/C(=C(/[O-])Nc3ccc4[nH]ncc4c3)C(C)=N2)ccn1,1.0 +c1ccc2c(c1)CC(Nc1nc(Nc3ccncc3)nc(N3CCC[NH2+]CC3)n1)C2,1.0 +CC1=NC(c2ccccn2)=N[C@H](c2ccc(F)cc2)/C1=C(\[O-])Nc1ccc2[nH]ncc2c1,1.0 +c1ccc2c(c1)CC(Nc1cc(N3CC[NH2+]CC3)[nH+]c(Nc3ccncc3)n1)C2,1.0 +c1ccc2c(c1)CC(Nc1nc(Nc3ccncc3)nc(N3CC[NH2+]CC3)n1)C2,1.0 +c1ccc2c(c1)CC(Nc1cc(Nc3ccncc3)nc(N3CC[NH2+]CC3)n1)C2,1.0 +c1ccc2c(c1)CC(Oc1nc(Nc3ccncc3)nc(N3CC[NH2+]CC3)n1)C2,1.0 +Cc1c(-c2ccnc(N)n2)sc2ccc(Oc3cccc(O)c3)cc12,1.0 +Cc1c(-c2ccnc(N)n2)sc2ccc(Nc3cccc(O)c3)cc12,1.0 +CCn1c(-c2nonc2N)nc2cnc(Oc3cccc(NC(C)=O)c3)cc21,1.0 +c1ccc2c(c1)CC[C@@H]2Nc1nc(Nc2ccncc2)nc(N2CC[NH2+]CC2)n1,1.0 +O=[N+]([O-])c1cccc(C[N@@H+]2CCC[C@@H](Nc3ccc4[nH]ncc4c3)C2)c1,1.0 +CCn1cc(-c2ccnc3[nH]ccc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1,1.0 +Clc1ccc(C[N@@H+]2CCC[C@@H](Nc3cccc4cnccc34)C2)cc1,1.0 +CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)[C@@H](c2ccc(F)cc2)NC(=O)N1,1.0 +[NH3+]C1CCN(c2nc(-c3ccnc4[nH]ccc34)cnc2N2CCCC2)CC1,1.0 +c1ccc(C[N@H+]2CC[C@H](Nc3ccc4[nH]ncc4c3)CC2)cc1,1.0 +c1ccc(C[N@H+]2CC[C@H](Nc3cccc4cnccc34)CC2)cc1,1.0 +O=C(N[C@H]1CC[N@H+](Cc2ccccc2)CC1)c1ccc2[nH]ncc2c1,1.0 +C[NH+](C)CCCNC(=O)c1ccc2c(c1)C[C@@H](c1nc3ccc(-c4cn[nH]c4)cc3s1)CO2,1.0 +c1cc(-c2cnc(N3CCCC3)c(N3CC[NH2+]CC3)n2)c2cc[nH]c2n1,1.0 +Nc1nonc1-c1nc2ccccc2n1C1CCCCC1,1.0 +O=C(Nc1ccc2[nH]ncc2c1)[C@@H]1CCC[N@@H+](Cc2ccccc2)C1,1.0 +Nc1nonc1-c1nc2ccccc2n1-c1ccccc1,1.0 +C[NH+](C)CCOc1cc(-c2cn[nH]c2)ccc1NC(=O)[C@@H]1COc2ccccc2O1,1.0 +C[NH2+][C@@H](C(=O)Nc1cc2cc[nH]c(=O)c2cc1Cl)c1ccccc1,1.0 +[NH3+]C[C@H](Cc1cccc(F)c1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1,1.0 +c1ccc(C[N@@H+]2CCC[C@@H](Oc3ccc4[nH]ncc4c3)C2)cc1,1.0 +c1ccc(C[N@H+]2CC[C@H](Oc3ccc4[nH]ncc4c3)CC2)cc1,1.0 +Cc1c[nH]c2ncnc(N3CCN(C(=O)Nc4ccc(F)c(Br)c4)[C@@H](C)C3)c12,1.0 +c1ccc(CNc2nc(Nc3ccncc3)nc(N3CC[NH2+]CC3)n2)cc1,1.0 +CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC[C@@H]3CCC[NH2+]C3)c21,1.0 +CCn1c(-c2nonc2N)nc2cncc(C(=O)NC3CC[NH2+]CC3)c21,1.0 +O=C(CNCc1ccccc1)Nc1cc2cc[nH]c(=O)c2cc1Cl,1.0 +CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CC[C@@H]([NH3+])C3)c21,1.0 +O=C(Nc1ccc2[nH]ncc2c1)[C@H]1CC[N@H+](Cc2ccccc2)CC1,1.0 +Clc1cccc(C[N@@H+]2CC[C@@H](Nc3ccc4[nH]ncc4c3)C2)c1,1.0 +c1cc(-c2cnc(N3CCCC3)c(N3CCC[NH2+]CC3)n2)c2cc[nH]c2n1,1.0 +c1cncc(C[N@@H+]2CCC[C@@H](Nc3ccc4[nH]ncc4c3)C2)c1,1.0 +O=C(NCc1c(Cl)cccc1Cl)Nc1ccc2[nH]ncc2c1,1.0 +CCn1c(-c2nonc2N)nc2cncc(C(=O)N[C@@H]3CCC[NH2+]C3)c21,1.0 +Nc1nonc1-c1nc2ccccc2n1CC1CCC1,1.0 +c1cc(-c2cnc(N3CCCC3)c(N3CCC[NH2+]CC3)n2)ccn1,1.0 +CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CC[NH2+]CC3)c21,1.0 +CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC[C@@H]3CC[NH2+]C3)c21,1.0 +c1ccc(C[N@@H+]2CCC[C@@H](Nc3ccc4[nH]ncc4c3)C2)nc1,1.0 +c1cc(C[N@@H+]2CCC[C@@H](Nc3ccc4[nH]ncc4c3)C2)ccn1,1.0 +O=c1[nH]ccc2c(S(=O)(=O)CN3CCC[NH2+]CC3)cccc12,1.0 +Nc1nonc1-c1nc2ccccc2n1C1CCCC1,1.0 +CCn1c(-c2nonc2N)nc2cncc(CNC3CC[NH2+]CC3)c21,1.0 +[NH3+]CC1CCN(c2nc(-c3ccncc3)cnc2N2CCCC2)CC1,1.0 +CCC[C@@H]([NH3+])c1ccc2sc(-c3ccnc(N)n3)c(C)c2c1,1.0 +CCn1c(-c2nonc2N)nc2cncc(OC3CC[NH2+]CC3)c21,1.0 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+Cc1cc(N)[nH+]c(C[C@@H]2C[NH2+]C[C@@H]2OCc2ccc(-c3ccc(F)c(C)c3)cc2)c1,0.0 +Nc1cccc(-c2ccc(CC[NH+]3CCN(CC(=O)c4ccccc4)CC3)cc2)[nH+]1,0.0 +[NH2+]=C1Nc2cc(C[NH2+]Cc3cccc(Cl)c3)ccc2[C@H]2CCC[C@@H]12,0.0 +C[N@@H+]1CCC[C@@H]1COc1ccc(-c2cccc(N)[nH+]2)c2ccccc12,0.0 +Nc1cccc(-c2ccc(CCN3CC[NH+](CCc4ccccc4)CC3)cc2)[nH+]1,0.0 +Nc1cccc(-c2ccc(CC[NH+]3CCN(C(=O)Cc4ccccc4)CC3)cc2)[nH+]1,0.0 +C[NH+]1CCN(CCOc2ccc(-c3cccc(N)[nH+]3)c3ccccc23)CC1,0.0 +Cc1noc(C)c1C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c1cccc(Cl)c1,0.0 +C[N@@H+]1CCC[C@@H]1CCNc1nc2cc(/N=C(\N)c3cccs3)ccc2s1,0.0 +C[NH+]1CCN(CCOc2ccc(-c3cccc(N)[nH+]3)c3c2CCCC3)CC1,0.0 +C[N@@H+]1CC[C@@H](Oc2ccc(-c3cccc(N)[nH+]3)c3ccccc23)C1,0.0 +Nc1cccc(-c2ccc(OCC[NH+]3CCCC3)c3ccccc23)[nH+]1,0.0 +C[NH+](C)C1CCN(CCOc2ccc(-c3cccc(N)[nH+]3)c3ccccc23)CC1,0.0 +C[NH+]1CCN(CCOc2ccc(-c3cccc(N)[nH+]3)c3c2CCC3)CC1,0.0 +[NH2+]=C1Nc2cc(CCC[NH2+]Cc3cccc(Cl)c3)ccc2[C@H]2CCC[C@@H]12,0.0 +N/C(=N\c1ccc2nc(N[C@H]3CC[N@H+](Cc4ccccc4)CC3)sc2c1)c1cccs1,0.0 +C[NH+](C)CCOc1ccc(-c2cccc(N)[nH+]2)c2c1CCCCC2,0.0 +Nc1cccc(-c2ccc(OCC[NH+]3CCCC3)c3c2CCC3)[nH+]1,0.0 +C[NH+](C)CCOc1ccc(-c2cccc(N)[nH+]2)c2c1[C@@H]1CC[C@H]2C1,0.0 +CN(Cc1cc(Cl)ccc1C#N)[C@H]1CC[N@H+](CCc2ccccc2)CC1,0.0 +Cc1cc(N)[nH+]c(C[C@H]2C[NH2+]C[C@H]2NCC[NH2+]Cc2ccc(Cl)cc2)c1,0.0 +Cc1cc(N)[nH+]c(C[C@@H]2C[NH2+]C[C@@H]2OCC[NH2+]CCOc2cccc(F)c2)c1,0.0 +C[NH+](C)CCOc1ccc(-c2cccc(N)[nH+]2)c2c1CCCC2,0.0 +[NH2+]=C(Nc1ccc(CCNCc2cccc(Cl)c2)cc1)c1cccs1,0.0 +Cc1cc(C[C@H]2C[NH2+]C[C@H]2NCC[NH2+]CCc2cccc(F)c2)cc(N)[nH+]1,0.0 +C[NH+](C)CCOc1ccc(-c2cccc(N)[nH+]2)c2ccccc12,0.0 +N/C(=N\c1ccc2nc(NCCc3ccccn3)sc2c1)c1cccs1,0.0 +N/C(=N\c1ccc2nc(NCCN3CCOCC3)sc2c1)c1cccs1,0.0 +C[NH+](C)CCOc1ccc(-c2cccc(N)[nH+]2)c2c1CCC2,0.0 +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(CCc1ccc(-c2ccccc2)cc1)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]([NH+]2CCCCCCCC2)C=C(C(=O)[O-])C[C@@H]1N,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(=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 +CC(=O)N[C@H]1[C@H]([N@H+](C)CCc2ccccc2)C=C(C(=O)[O-])C[C@@H]1N,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[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 +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 +CC(=O)N[C@@H]1[C@@H]([NH3+])CC(C(=O)[O-])=C[C@H]1OCc1ccccc1,0.0 +CC(=O)N[C@@H]1[C@@H](N)CC(C(=O)[O-])=C[C@H]1[N@H+]1CC[C@H](C)CC1,0.0 +CC(=O)N[C@@H]1[C@@H]([NH3+])CC(C(=O)[O-])=C[C@H]1OCCCc1ccc(-c2ccccc2)cc1,0.0 +CC[C@H]1CC[N@H+]([C@@H]2C=C(C(=O)[O-])C[C@H](N)[C@H]2NC(C)=O)CC1,0.0 +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[C@@H](CC1CCCCC1)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]([NH+]2CCCCCC2)C=C(C(=O)[O-])C[C@@H]1N,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(CCc1ccccc1)C(=O)[C@@H]1OC(C(O)O)=C[C@H](N)[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 +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)C2CCCCC2)C=C(C(=O)[O-])C[C@@H]1N,0.0 +CC(=O)N[C@@H]1[C@@H]([NH3+])CC(C(=O)[O-])=C[C@H]1OC1CCCCC1,0.0 +CC(=O)N[C@H]1[C@H]([NH+]2CCCCC2)C=C(C(=O)[O-])C[C@@H]1N,0.0 +CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(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)CC,0.0 +CC(=O)N[C@H]1[C@H]([NH+]2CCCCCCC2)C=C(C(=O)[O-])C[C@@H]1N,0.0 +CC(=O)N[C@@H]1[C@@H]([NH3+])CC(C(=O)[O-])=C[C@H]1Oc1ccccc1,0.0 +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]([NH+]2CCCC2)C=C(C(=O)[O-])C[C@@H]1N,0.0 +CCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH3+])[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 +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]([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)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+])C=C(C(=O)[O-])O[C@H]1C(=O)N1CCC[C@H]1C,0.0 +CCC1(CC)C[NH+]([C@@H]2C=C(C(=O)[O-])C[C@H](N)[C@H]2NC(C)=O)C1,0.0 +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](C(=O)N1CCCC1)[C@H]1C[C@@H](C(=O)[O-])C[C@@H]1[NH+]=C(N)N,0.0 +CCCCc1nnc([C@@H]2OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]2NC(C)=O)n1CCC,0.0 +CC(=O)N[C@H]1[C@H](N2CCOCC2)C=C(C(=O)[O-])C[C@@H]1N,0.0 +CC(=O)N[C@H]1[C@H]([N@@H+]2[C@@H]3CCC[C@H]2CC3)C=C(C(=O)[O-])C[C@@H]1N,0.0 +Cc1c(C(=O)C(N)=O)c2c(OC/C([O-])=N/S(=O)(=O)c3ccccc3)cc3c(c2n1Cc1ccccc1)CCCC3,0.0 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+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 +CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+]C2CCN(c3ccc(C(=O)N4CCC[C@H]4C(=O)[O-])cc3)CC2)ccc1O,0.0 +O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-n2ncc(Cc3cccc(F)c3)n2)cc1,0.0 +C[NH+]1CCN(CC(=O)NCCCC(=O)Nc2ccc(CC(C)(C)[NH2+]C[C@@H](O)c3ccc(O)c4c3OCC(=O)N4)cc2)CC1,0.0 +O=S(=O)(Nc1ccccc1)c1ccc2c(c1)CCN2c1nc(CCCC2CCCC2)cs1,0.0 +O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(CCCC3CCCCC3)n2)cc1,0.0 +O=C(NC1CCCCC1)N1CCC(Nc2ccc(CC[NH2+]C[C@H](O)COc3ccc(O)cc3)cc2)CC1,0.0 +COc1ccc2cccc(N3CC[NH+](CCCCn4ncc(=O)n(C)c4=O)CC3)c2c1,0.0 +C[C@H](Cc1ccc2[nH]c(C(=O)NCC3CCC3)cc2c1)[NH2+]C[C@H](O)c1ccc(O)c(CO)c1,0.0 +O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(CCCC3CCCC3)n2)cc1,0.0 +O=C(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1cccc(-c2ncc[nH]2)c1,0.0 +C[C@@H]([NH2+]C[C@H](O)c1ccc([O-])c2[nH]c(=O)sc12)c1ccc2ccccc2c1,0.0 +O=C(Nc1ccc(S(=O)(=O)Nc2ccc(CC[NH2+]C[C@H](O)COc3ccc(O)cc3)cc2)cc1)OCc1ccccc1,0.0 +O=C1c2cccc3cccc(c23)C(=O)N1C[C@H]1CC[N@H+](C[C@@H](O)COc2cccc3[nH]ccc23)CC1,0.0 +CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+]CC2CCN(c3ccc(C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])cc3)CC2)ccc1O,0.0 +O=C(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(CCc2ccccc2)cc1,0.0 +O=C(Nc1ccc(S(=O)(=O)Nc2ccc(CC[NH2+]C[C@H](O)c3cccnc3)cc2)cc1)OCCc1ccccc1,0.0 +O=S(=O)([N-]c1ccc(CC[NH2+]C[C@H](O)COc2cccnc2)cc1)c1cnc2ccccc2c1,0.0 +O=C1c2cccc3cccc(c23)C(=O)N1C[C@H]1CC[N@H+](C[C@H](O)COc2cccc3[nH]c4ccccc4c23)CC1,0.0 +COc1cc(-c2ccc(C[C@H]3[NH2+]CCc4cc(O)c(O)cc43)cc2)cc(OC)c1OC,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 +c1ccc(-c2cc3cnc(-n4ccnc4)nc3nc2-c2ccc(C[N@H+]3CC[C@H](c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1,0.0 +O=C1Cc2ccc(N[C@H](COc3cncc(-c4ccc5c(n4)NC(=O)C5)c3)Cc3c[nH]c4ccccc34)nc2N1,0.0 +O=C1NCCc2nc(-c3ccc(C[N@H+]4CC[C@H](c5n[nH]c(-c6ccccn6)n5)CC4)cc3)c(-c3ccccc3)cc21,0.0 +O=c1[nH]ccc2nc(-c3ccc(C[N@H+]4CC[C@H](c5n[nH]c(-c6cnccn6)n5)CC4)cc3)c(-c3ccccc3)cc12,0.0 +O=c1ccc(-c2cc([C@H]3CC[N@H+](Cc4ccc(-c5nc6ncccc6cc5-c5ccccc5)cc4)CC3)n[nH]2)c[nH]1,0.0 +O=C1Cc2cc(N[C@H](COc3cncc(-c4ccc5c(c4)CC(=O)N5)c3)Cc3c[nH]c4ccccc34)ccc2N1,0.0 +O=c1[nH]ccc2nc(-c3ccc(C[N@H+]4CC[C@H](c5n[nH]c(-c6ncccn6)n5)CC4)cc3)c(-c3ccccc3)cc12,0.0 +Nc1ncnc2nc(-c3ccc(C[N@H+]4CC[C@H](c5nc6ccc(F)cc6[nH]5)CC4)cc3)c(-c3ccccc3)cc12,0.0 +COc1ccc(-c2nc([C@H]3CC[N@H+](Cc4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)n[nH]2)cn1,0.0 +[NH3+][C@H](CNc1nnc(-c2ccc3[nH]nc(-c4ccccc4)c3c2)s1)Cc1cccc(C(F)(F)F)c1,0.0 +c1ccc(-c2cc3cnccc3nc2-c2ccc(C[N@H+]3CC[C@H](c4n[nH]c(-c5ccccn5)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 +O=c1[nH]c2ccc(N[C@H](COc3cncc(-c4ccc5[nH]c(=O)[nH]c5c4)c3)Cc3c[nH]c4ccccc34)cc2[nH]1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnc(-c4ccccc4)cc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +c1ccc(-c2cc3ccncc3nc2-c2ccc(C[N@H+]3CC[C@H](c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1,0.0 +O=C1Nc2ccc(N[C@H](COc3cncc(-c4ccc5c(c4)C(=O)C(=O)N5)c3)Cc3c[nH]c4ccccc34)cc2C1=O,0.0 +CSc1ncc2cc(-c3ccccc3)c(-c3ccc(C[N@H+]4CC[C@H](c5cc(-c6ccncc6)[nH]n5)CC4)cc3)nc2n1,0.0 +c1ccc(-c2cc3cccnc3nc2-c2ccc(C[N@H+]3CC[C@H](c4n[nH]c(-c5ccccn5)n4)CC3)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(-c2ccc3cnc(-c4ccncc4)cc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +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](c4cc(-c5ccncc5)[nH]n4)CC3)cc2)cc1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3[nH]nc(N4CCOCC4)c3c2)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2c[nH]c4ccccc24)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnc(C#Cc4ccccc4)cc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +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 +Cn1nnc(-c2ccc3nc(-c4ccccc4)c(-c4ccc(C[N@H+]5CC[C@H](n6c(=O)[nH]c7ccccc76)CC5)cc4)nc3c2)n1,0.0 +c1ccc(-c2cc3cccnc3nc2-c2ccc(C[N@H+]3CC[C@H](c4cc(-c5ccccn5)[nH]n4)CC3)cc2)cc1,0.0 +c1ccc(-c2nc3ccccc3nc2-c2ccc(C[N@H+]3CC[C@H](c4cc(-c5ccncc5)[nH]n4)CC3)cc2)cc1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnc(-c4ccco4)cc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +CSc1ncc2cc(-c3ccccc3)c(-c3ccc(C[N@H+]4CC[C@H](c5n[nH]c(-c6ccccn6)n5)CC4)cc3)nc2n1,0.0 +CSc1ncc2cc(-c3ccccc3)c(-c3ccc(C[N@H+]4CC[C@H](c5nc(-c6cccnc6)no5)CC4)cc3)nc2n1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3[nH]nc(-c4ccccc4)c3c2)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]c2ccc(N[C@H](COc3cncc(-c4ccc5[nH]c(=O)sc5c4)c3)Cc3c[nH]c4ccccc34)cc2s1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3[nH]nc(-c4ccc[nH]4)c3c2)c1)Cc1c[nH]c2ccccc12,0.0 +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(-c4cccs4)c3c2)c1)Cc1c[nH]c2ccccc12,0.0 +Nc1n[nH]c2nc(-c3ccc(C[N@H+]4CC[C@H](n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)cc12,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4ccc(-n5cnnn5)cc4nc3-c3ccccc3)cc2)CC1,0.0 +Nc1ncnc2nc(-c3ccc(C[N@H+]4CC[C@H](n5cnc6c(N)ncnc65)CC4)cc3)c(-c3ccccc3)cc12,0.0 +Cc1n[nH]c2ccc(-c3cc(OC[C@@H]([NH3+])Cc4c[nH]c5cc(F)ccc45)cnc3-c3ccoc3)cc12,0.0 +CC(C)(Cc1c[nH]c2ccccc12)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +O=c1[nH]nc2c3cc(-c4ccccc4)c(-c4ccc(C[N@H+]5CC[C@H](c6n[nH]c(-c7ccccn7)n6)CC5)cc4)nc3ccn12,0.0 +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 +c1ccc(-c2cc3cnc(-n4ccnc4)nc3nc2-c2ccc(C[N@H+]3CC[C@H](c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1,0.0 +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 +O=c1[nH]ccc2nc(-c3ccc(C[N@H+]4CC[C@H](c5n[nH]c(-c6cnccn6)n5)CC4)cc3)c(-c3ccccc3)cc12,0.0 +O=c1ccc(-c2cc([C@H]3CC[N@H+](Cc4ccc(-c5nc6ncccc6cc5-c5ccccc5)cc4)CC3)n[nH]2)c[nH]1,0.0 +O=c1[nH]ccc2nc(-c3ccc(C[N@H+]4CC[C@H](c5n[nH]c(-c6ncccn6)n5)CC4)cc3)c(-c3ccccc3)cc12,0.0 +Nc1ncnc2nc(-c3ccc(C[N@H+]4CC[C@H](c5nc6ccc(F)cc6[nH]5)CC4)cc3)c(-c3ccccc3)cc12,0.0 +COc1ccc(-c2nc([C@H]3CC[N@H+](Cc4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)n[nH]2)cn1,0.0 +c1ccc(-c2cc3cnccc3nc2-c2ccc(C[N@H+]3CC[C@H](c4n[nH]c(-c5ccccn5)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(-c2cc3ccncc3nc2-c2ccc(C[N@H+]3CC[C@H](c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1,0.0 +CSc1ncc2cc(-c3ccccc3)c(-c3ccc(C[N@H+]4CC[C@H](c5cc(-c6ccncc6)[nH]n5)CC4)cc3)nc2n1,0.0 +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(-c5cccnc5)[nH]n4)CC3)cc2)cc1,0.0 +c1ccc(-c2cc3cccnc3nc2-c2ccc(C[N@H+]3CC[C@H](c4cc(-c5ccncc5)[nH]n4)CC3)cc2)cc1,0.0 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+Nc1noc2ccc(-n3nc(C(F)(F)F)c4c3C(=O)N(c3ccc(-c5ccccc5C[N@@H+]5CC[C@@H](O)C5)cc3)CN4)cc12,0.0 +C[C@H](c1ccc(N2CC[C@H](NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)c(F)c1)[NH+]1CCCCC1,0.0 +COc1ccc(-n2nc(Cn3ccnn3)c3c2C(=O)N(c2ccc(-c4ccccc4C[N@@H+]4CC[C@@H](O)C4)cc2)CC3)cc1,0.0 +COc1ccc(-n2nc(Cn3nccn3)c3c2C(=O)N(c2ccc(-c4ccccc4C[N@@H+]4CC[C@@H](O)C4)cc2)CC3)cc1,0.0 +Nc1noc2ccc(-n3nc(C(F)(F)F)c4c3C(=O)N(c3ccc(-c5ccccc5CN5CC[NH2+]CC5)cc3)CC4)cc12,0.0 +NC(=[NH2+])c1ccc(CNC(=O)[C@@H]2CC[C@H]3CN(S(=O)(=O)CC(c4ccccc4)c4ccccc4)CC(=O)N32)cc1,0.0 +NC(=[NH2+])c1cccc(-n2nc(-c3cccnc3)cc2C(=O)Nc2ccc(-n3cnc4ccccc43)cc2)c1,0.0 +NC(=[NH2+])c1cccc(O[C@@H](C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)c2ccccc2)c1,0.0 +C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(N)=[NH2+])cc1)c1ccc(C(=O)Nc2cccc(Oc3ccccc3)c2)cc1,0.0 +C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(N)=[NH2+])cc1)c1ccc(NC(=O)c2cccc(Oc3ccccc3)c2)cc1,0.0 +Cc1cccc(C(=O)Nc2ccc([C@H](C)NC(=O)CNC(=O)Nc3ccc(C(N)=[NH2+])cc3)cc2)c1,0.0 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+[NH3+]CCC[C@@]1(c2ccccc2)CC(c2cc(F)ccc2F)=NN1C(=O)N1CCCC1,0.0 +Cc1ccc2[nH]c3c(c2c1)CCN(C(=O)CC[NH3+])[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 +CC(=O)C1=NN(c2cc(F)ccc2F)C[C@@]1(CCCN1CCOCC1)c1ccccc1,0.0 +CC(=O)C1=NN(c2cc(F)ccc2F)C[C@@]1(CCCN1CC(F)C1)c1ccccc1,0.0 +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(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(N)nc2N(C)C1=O,0.0 +Cc1ccc(C2=Nc3c(N)ncnc3NCC2)cc1NC(=O)Nc1cccc(C(F)(F)F)c1,0.0 +Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1,0.0 +O=C(Nc1ccc2c(c1)CCC2)Nc1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1,0.0 +Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(N)nc1,0.0 +Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21,0.0 +Cc1ccn(-c2ccc3c(c2)NCC3(C)C)c(=O)c1-c1ccc2nc(N)ncc2c1,0.0 +Nc1ncc(NC(=O)c2c(Cl)ccc3c(Nc4cccc(C(F)(F)F)c4)noc23)cn1,0.0 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+C[NH+](C)CCOc1ccc(-c2cccc(N)[nH+]2)c2c1CCCCC2,0.0 +C[NH+](C)CCOc1ccc(-c2cccc(N)[nH+]2)c2c1CCCC2,0.0 +Cc1cc(N)[nH+]c(C[C@@H]2C[NH2+]C[C@@H]2OCC[NH2+]CCOc2cccc(F)c2)c1,0.0 +N/C(=N\c1ccc2nc(NCCN3CCOCC3)sc2c1)c1cccs1,0.0 +N/C(=N\c1ccc2nc(NCCc3ccccn3)sc2c1)c1cccs1,0.0 +C[NH+](C)CCOc1ccc(-c2cccc(N)[nH+]2)c2c1CCC2,0.0 +Cc1cc(N)[nH+]c(C[C@H]2C[NH2+]C[C@H]2NCCOCCc2cccc(F)c2)c1,0.0 +Cc1ncsc1C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c1cccc(Cl)c1,0.0 +CCCN(CCc1cccc(-c2ccccc2)c1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]1NC(C)=O,0.0 +CCCN(CCc1ccc(-c2ccccc2)cc1)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(CCc1ccc(Cc2ccccc2)cc1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH3+])[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 +CCN(CC)C(=O)[C@@H]1OC(C(O)O)=C[C@H](N)[C@H]1NC(C)=O,0.0 +CC(=O)N[C@@H]1[C@@H]([NH3+])CC(C(=O)[O-])=C[C@H]1OCc1ccccc1,0.0 +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](C(=O)N1CCCCC1)[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](N)[C@H]1NC(C)=O,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 +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 +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 +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]([NH+]=C(N)N)[C@H]1NC(C)=O,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[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](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]1[C@@H]([C@@H](O)[C@@H](O)CO)OC(C(=O)[O-])=C[C@@H]1NC(N)=[NH2+],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 +CC(=O)N[C@@H]1[C@@H]([NH3+])CC(C(=O)[O-])=C[C@H]1Oc1ccccc1,0.0 +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)CCc2ccccc2)C=C(C(=O)[O-])C[C@@H]1N,0.0 +CC[C@@H]1CC[C@H](CC)N1C(=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]([NH+]2CCCC2)C=C(C(=O)[O-])C[C@@H]1N,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)C2CCCCC2)C=C(C(=O)[O-])C[C@@H]1N,0.0 +CC(=O)N[C@@H](CC(C)C)[C@@H]1[NH2+][C@@H](C(=O)[O-])C[C@H]1c1ccno1,0.0 +CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]1NC(C)=O,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]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]1[C@@H]([NH3+])CC(C(=O)[O-])=C[C@H]1OC1CCCCC1,0.0 +CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]1NC(=O)CC,0.0 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+C[C@H](Cc1ccc(OCc2no[n+]([O-])c2C(N)=O)cc1)[NH2+]C[C@@H](O)c1cc(O)cc(O)c1,0.0 +O=c1[nH]c2c([O-])ccc([C@@H](O)C[NH2+][C@@H]3CCC[C@@H]3C3CCCCC3)c2s1,0.0 +O=c1[nH]c2c([O-])ccc([C@@H](O)C[NH2+][C@@H]3CCC[C@@H]3C3CCCC3)c2s1,0.0 +COc1cccc(CCNC(=O)c2cc3cc(C[C@@H](C)[NH2+]C[C@H](O)c4ccc(O)c(CO)c4)ccc3[nH]2)c1,0.0 +C[C@H](Cc1ccc2[nH]c(C(=O)NCc3ccccn3)cc2c1)[NH2+]C[C@H](O)c1ccc(O)c(CO)c1,0.0 +CC(C)Nc1cc(-c2ccc(CC[NH2+]C[C@H](O)c3ccccc3)cc2)ccc1C(=O)[O-],0.0 +O=c1[nH]c2c([O-])ccc([C@@H](O)C[NH2+]C3CCN(CC[NH+]4CCCCCC4)CC3)c2s1,0.0 +Nc1ncnc2nc(-c3ccc(C[N@H+]4CC[C@H](n5cnc6c(N)ncnc65)CC4)cc3)c(-c3ccccc3)cc12,0.0 +[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(-c3nc4cc(-c5nnn[n-]5)ccc4nc3-c3ccccc3)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 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4cc5cn[nH]c5cc4nc3-c3ccccc3)cc2)CC1,0.0 +CSc1ncc2cc(-c3ccccc3)c(-c3ccc(C[N@H+]4CC[C@H](n5ncc6c(N)ncnc65)CC4)cc3)nc2n1,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4cc(-n5cnnn5)ccc4nc3-c3ccccc3)cc2)CC1,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4cc5nc[nH]c5cc4nc3-c3ccccc3)cc2)CC1,0.0 +O=C1Nc2ccc(N[C@H](COc3cncc(-c4ccc5c(c4)C(=O)C(=O)N5)c3)Cc3c[nH]c4ccccc34)cc2C1=O,0.0 +O=C([O-])c1ccc2nc(-c3ccccc3)c(-c3ccc(C[N@H+]4CC[C@H](n5c(=O)[nH]c6ccccc65)CC4)cc3)nc2c1,0.0 +O=C1Cc2ccc(N[C@H](COc3cncc(-c4ccc5c(n4)NC(=O)C5)c3)Cc3c[nH]c4ccccc34)nc2N1,0.0 +O=c1[nH]c2ccc(N[C@H](COc3cncc(-c4ccc5[nH]c(=O)[nH]c5c4)c3)Cc3c[nH]c4ccccc34)cc2[nH]1,0.0 +O=C1Cc2cc(N[C@H](COc3cncc(-c4ccc5c(c4)CC(=O)N5)c3)Cc3c[nH]c4ccccc34)ccc2N1,0.0 +O=c1[nH]c2ccc(N[C@H](COc3cncc(-c4ccc5[nH]c(=O)oc5c4)c3)Cc3c[nH]c4ccccc34)cc2o1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnccc3c2)c1)Cc1ccc2ccccc2c1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnc(-c4ccccc4)cc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4ccccc4cc3-c3ccccc3)cc2)CC1,0.0 +Nc1ncnc2nc(-c3ccc(C[N@H+]4CC[C@H](n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)cc12,0.0 +CC(C)(Cc1ccccc1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +CC(C)(Cc1ccccn1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +Cn1nnc(-c2ccc3nc(-c4ccccc4)c(-c4ccc(C[N@H+]5CC[C@H](n6c(=O)[nH]c7ccccc76)CC5)cc4)nc3c2)n1,0.0 +Nc1n[nH]c2nc(-c3ccc(C[N@H+]4CC[C@H](n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)cc12,0.0 +O=Nc1c([O-])[nH]c2ccc(N[C@H](COc3cncc(-c4ccc5[nH]c([O-])c(N=O)c5c4)c3)Cc3c[nH]c4ccccc34)cc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2ccccc2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4ccc5ccccc5c4)c3)cc12,0.0 +c1ccc2c(C[C@@H](COc3cncc(-c4ccc5nonc5c4)c3)Nc3ccc4nonc4c3)c[nH]c2c1,0.0 +COc1ccc(O)c(C(=O)c2ccc(/C=C/[C@@H]3CCC[NH2+]C[C@H]3NC(=O)c3ccncc3)cc2)c1F,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2cccnc2)C(=O)N3)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(-c3nc4ccc(-n5cnnn5)cc4nc3-c3ccccc3)cc2)CC1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2ccccn2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnc(-c4ccncc4)cc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +CC(C)(Cc1cc[nH]c1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +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 +[NH3+][C@H](COc1cncc(-c2ccc3[nH]nc(-c4cccs4)c3c2)c1)Cc1c[nH]c2ccccc12,0.0 +O=c1[nH]c2ccc(N[C@H](COc3cncc(-c4ccc5[nH]c(=O)sc5c4)c3)Cc3c[nH]c4ccccc34)cc2s1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3[nH]nc(-c4ccc[nH]4)c3c2)c1)Cc1c[nH]c2ccccc12,0.0 +CC(C)(Cc1ccco1)[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](c2ccc[nH]2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2ccco2)C(=O)N3)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 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2cccs2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +Cc1nc(-c2ccc(C[N@H+]3CC[C@H](n4c(=O)[nH]c5ccccc54)CC3)cc2)c(-c2ccccc2)[nH]c1=O,0.0 +CC(C)(Cc1ccc[nH]1)[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +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 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4cccc5c4OC(F)(F)O5)c3)cc12,0.0 +CC(C)=C1C(=O)Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21,0.0 +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 +Nc1ncnc2nc(-c3ccc(C[N@H+]4CC[C@H](n5cnc6c(N)ncnc65)CC4)cc3)c(-c3ccccc3)cc12,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4cc(-c5nnn[n-]5)ccc4nc3-c3ccccc3)cc2)CC1,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4cc5cn[nH]c5cc4nc3-c3ccccc3)cc2)CC1,0.0 +CSc1ncc2cc(-c3ccccc3)c(-c3ccc(C[N@H+]4CC[C@H](n5ncc6c(N)ncnc65)CC4)cc3)nc2n1,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4cc5nc[nH]c5cc4nc3-c3ccccc3)cc2)CC1,0.0 +Cn1nc(N)c2cc(-c3ccccc3)c(-c3ccc(C[N@H+]4CC[C@H](n5c(=O)[nH]c6ccccc65)CC4)cc3)nc21,0.0 +Nc1ncnc2nc(-c3ccc(C[N@H+]4CC[C@H](n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)cc12,0.0 +Cn1nnc(-c2ccc3nc(-c4ccccc4)c(-c4ccc(C[N@H+]5CC[C@H](n6c(=O)[nH]c7ccccc76)CC5)cc4)nc3c2)n1,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4ccc(-c5nnn[n-]5)cc4nc3-c3ccccc3)cc2)CC1,0.0 +Cc1occc1-c1nc(N)c(OC[C@@H]([NH3+])Cc2c[nH]c3ccccc23)cc1-c1cnc2[nH]nc(C)c2c1,0.0 +O=C([O-])c1ccc2nc(-c3ccc(C[N@H+]4CC[C@H](n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)nc2c1,0.0 +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 +CN(C)c1ccc(O)c(C(=O)c2ccc(C(=O)N[C@@H]3CCC[NH2+]C[C@H]3NC(=O)c3ccncc3)cc2)c1,0.0 +Cc1n[nH]c2ccc(-c3cc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)cc12,0.0 +Cn1nnnc1-c1cnc(-c2ccc(C[N@H+]3CC[C@H](n4c(=O)[nH]c5ccccc54)CC3)cc2)c(-c2ccccc2)c1,0.0 +C/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1cc(CNC(=O)[C@H]2CC[N@H+](C)CC2)c[nH]1,0.0 +Cc1n[nH]c2cnc(-c3cc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)nc12,0.0 +NC(=O)Nc1ccc2c(c1)/C(=C/c1cc(-c3cccc(C(=O)NCC[NH+]4CCCCC4)c3)c[nH]1)C(=O)N2,0.0 +O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3ncc(-c4nnn[n-]4)cc3-c3ccccc3)cc2)CC1,0.0 +C/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1cc(CNC(=O)c2cccnc2)c[nH]1,0.0 +C/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1cc(CNC(=O)c2ccncc2)c[nH]1,0.0 +Cc1n[nH]c2cnc(-c3cc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)cc12,0.0 +Cc1occc1-c1nc(N)c(OC[C@@H]([NH3+])Cc2ccccc2)cc1-c1cnc2[nH]nc(C)c2n1,0.0 +NC(=O)Nc1ccc2c(c1)/C(=C/c1cc(-c3cccc(C[NH3+])c3)c[nH]1)C(=O)N2,0.0 +C#Cc1ncc(OC[C@@H]([NH3+])Cc2c[nH]c3ccccc23)cc1-c1ccc2cnccc2c1,0.0 +NC1(C(=O)NCc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1,0.0 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+O=C([O-])CCCCn1c2ccccc2c2ccccc21,0.0 +CCCn1c2c(c3cccc(C(=O)[O-])c31)CCCCC2,0.0 +CCCn1c2c(c3cccc(C(=O)[O-])c31)CCCC2,0.0 +CCc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1-c1cccc(OCC(=O)[O-])c1,0.0 +Cn1c(-c2ccccc2-c2cccc(OCC(=O)[O-])c2)nc(-c2ccccc2)c1-c1ccccc1,0.0 +O=C([O-])CCCn1c2ccccc2c2ccccc21,0.0 +O=C([O-])COc1cccc(-c2ccccc2-c2nc(-c3ccccc3)c(-c3ccccc3)n2CCF)c1,0.0 +CCn1c(-c2ccccc2-c2cccc(OCC(=O)[O-])c2)nc(-c2ccccc2)c1-c1ccccc1,0.0 +CCc1c(-c2ccccc2-c2cccc(OCC(=O)[O-])c2)oc(-c2ccccc2)c1-c1ccccc1,0.0 +CC(C)Cn1c(-c2ccccc2-c2cccc(NCC(=O)[O-])c2)nc(-c2ccccc2)c1-c1ccccc1,0.0 +CCn1c(-c2ccccc2-c2cccc(NCC(=O)[O-])c2)nc(-c2ccccc2)c1-c1ccccc1,0.0 +CCCCCCCC/C=C\CCCCCCCC(=O)[O-],0.0 +Cc1ccc(-c2cnc3ccccc3n2)cc1Nc1ncc2ccn(-c3ccccn3)c2n1,0.0 +O=C1Cc2cc(Nc3ncc(C(F)(F)F)c(N[C@@H]4CCCCNC4=O)n3)ccc2N1,0.0 +O=C1Cc2cc(Nc3ncc(C(F)(F)F)c(NCc4ccccc4S(=O)(=O)N4CCCC4)n3)ccc2N1,0.0 +CN(c1cccc(CNc2nc(Nc3ccc4c(c3)CC(=O)N4)ncc2C(F)(F)F)c1)S(C)(=O)=O,0.0 +CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4c(c3)CC(=O)N4)ncc2C(F)(F)F)c1,0.0 +CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4c(c3)CCC(=O)N4)ncc2C(F)(F)F)c1,0.0 +CN(c1ccccc1CNc1nc(Nc2ccc3c(c2)CS(=O)(=O)[N-]3)ncc1C(F)(F)F)S(C)(=O)=O,0.0 +CN(c1ccccc1CNc1nc(Nc2ccc3c(c2)CNC3=O)ncc1C(F)(F)F)S(C)(=O)=O,0.0 +CS(=O)(=O)c1ccccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F,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 +C[NH+](C)[C@@H]1CCC[C@H]1Nc1nc(Nc2ccc3c(c2)CCS3(=O)=O)ncc1C(F)(F)F,0.0 +Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12,0.0 +C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4,0.0 +Cc1ccc(C(N)=O)cc1Nc1ncc2ccn(-c3ccccn3)c2n1,0.0 +CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O,0.0 +CCS(=O)(=O)[N-]c1ccc2c(c1)/C(=C(/Nc1ccc(C[NH+]3CCCCC3)cc1)c1ccccc1)C(=O)N2,0.0 +O=C1Cc2cc(Nc3ncc(C(F)(F)F)c(NCc4ccccc4)n3)ccc2N1,0.0 +COc1cc(Nc2ncc3ccn(-c4cccc(Cc5nnn[n-]5)c4)c3n2)cc(OC)c1OC,0.0 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+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(CCc1cccc(-c2ccccc2)c1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]1NC(C)=O,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 +CC[C@@H](CCc1ccccc1)O[C@@H]1C=C(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 +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 +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]([N@H+](C)CCc2ccccc2)C=C(C(=O)[O-])C[C@@H]1N,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 +CC(=O)N[C@@H]1[C@@H]([NH3+])CC(C(=O)[O-])=C[C@H]1OCc1ccccc1,0.0 +CCCC[C@@H](NC(C)=O)[C@@H]1C[C@@H](C(=O)[O-])C[C@H]1[NH+]=C(N)N,0.0 +CC[C@H]1CC[N@H+]([C@@H]2C=C(C(=O)[O-])C[C@H](N)[C@H]2NC(C)=O)CC1,0.0 +CC(=O)N[C@H]1[C@H]([N@@H+]2[C@@H]3CCC[C@H]2CC3)C=C(C(=O)[O-])C[C@@H]1N,0.0 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+C[NH+]1CCN(CCOc2ccc(-c3cccc(N)[nH+]3)c3c2CCCC3)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 +Cc1cc(N)[nH+]c(C[C@H]2C[NH2+]C[C@H]2NCC[NH2+]Cc2ccc(Cl)cc2)c1,0.0 +Cc1noc(C)c1C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c1cccc(Cl)c1,0.0 +CC(C)C[NH+]1CCN(CCc2ccc(-c3cccc(N)[nH+]3)cc2)CC1,0.0 +Nc1cccc(-c2ccc(OCC[NH+]3CCCC3)c3c2CCCC3)[nH+]1,0.0 +O=C(c1c[nH]cn1)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1cccc(Cl)c1,0.0 +Nc1cccc(-c2ccc(OCC[NH+]3CCCC3)c3c2CCC3)[nH+]1,0.0 +C[N@@H+]1CCC[C@@H]1CCNc1nc2cc(/N=C(\N)c3cccs3)ccc2s1,0.0 +C[N@@H+]1CCC[C@@H]1COc1ccc(-c2cccc(N)[nH+]2)c2ccccc12,0.0 +N/C(=N\c1ccc2nc(NCCc3ccccn3)sc2c1)c1cccs1,0.0 +N/C(=N\c1ccc2nc(NCCN3CCOCC3)sc2c1)c1cccs1,0.0 +C[NH+](C)CCOc1ccc(-c2cccc(N)[nH+]2)c2c1CCC2,0.0 +C[NH+](C)[C@@H]1CCCC[C@@H]1Oc1ccc(-c2cccc(N)[nH+]2)c2ccccc12,0.0 +C[NH+](C)CCOc1ccc(-c2cccc(N)[nH+]2)c2c1[C@@H]1CC[C@H]2C1,0.0 +N/C(=N\c1ccc2nc(N[C@H]3CC[N@H+](CCc4c[nH]cn4)CC3)sc2c1)c1cccs1,0.0 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+CCCN(CCc1cccc(O)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)N1CCCC[C@H]1C)[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(CC)C(=O)[C@@H]1OC(C(O)O)=C[C@H](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(C)=O,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 +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](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]1[C@@H]([NH3+])C=C(C(=O)[O-])O[C@H]1C(=O)N(CCc1ccccc1)C1CC1,0.0 +CCCN(CCc1ccc(Cc2ccccc2)cc1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]1NC(C)=O,0.0 +CC(=O)N[C@@H]1[C@@H]([NH3+])CC(C(=O)[O-])=C[C@H]1Oc1ccccc1,0.0 +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 +CCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]1NC(C)=O,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 +CC(=O)N[C@H]1[C@H]([N@H+](C)C2CCCCC2)C=C(C(=O)[O-])C[C@@H]1N,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]([NH3+])C=C(C(=O)[O-])O[C@H]1C(=O)N1[C@H](C)CC[C@H]1C,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 +CC(=O)N[C@H]1[C@H]([N@@H+]2[C@@H]3CCC[C@H]2CC3)C=C(C(=O)[O-])C[C@@H]1N,0.0 +CC(=O)N[C@@H]1[C@@H]([NH3+])CC(C(=O)[O-])=C[C@H]1OC1CCCC1,0.0 +CC(=O)N[C@@H]1[C@@H]([NH3+])CC(C(=O)[O-])=C[C@H]1OCCCc1ccc(-c2ccccc2)cc1,0.0 +CC(=O)N[C@@H]1[C@@H]([NH3+])C=C(C(=O)[O-])O[C@H]1C(=O)N1[C@H](C)CCN1C,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)N[C@H](C)CCc1ccccc1)[C@H]1C[C@@H](C(=O)[O-])C[C@@H]1[NH+]=C(N)N,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 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+Cc1c2ccc(N(C)c3cc[nH+]c(Nc4cccc(S(N)(=O)=O)c4)n3)cc2nn1Cc1ccccc1,1.0 +Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2nc(NCCN3CCOCC3)ncc2c1,1.0 +Cc1cccc(NC(=O)Nc2ccc(-c3cnc4c(-c5ccccc5)cnn4c3N)cc2)c1,1.0 +Cc1cccc(NC(=O)Nc2ccc(-c3cnc4c(C5CC5)cnn4c3N)cc2)c1,1.0 +Nc1n[nH]c2ccnc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12,1.0 +COc1cc2[nH+]ccc(Oc3ccc4c(C(=O)Nc5ccc(Cl)cc5)ccnc4c3)c2cc1OC,1.0 +Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(CCC[NH+]4CCCC4)cc3)nc12,1.0 +COc1cc2ncnc(Oc3ccc4oc(Nc5ccc(Cl)c(OC[C@@H]6CCC[N@H+]6C)c5)nc4c3)c2cc1OC,1.0 +Cc1cccc(NC(=O)Nc2ccc(-c3cnc4c(-c5cccnc5)cnn4c3N)cc2)c1,1.0 +Cc1ccc(C(=O)Nc2cccc(C(C)C)c2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1,1.0 +Cc1cc(C)cc(NC(=O)Nc2ccc(-c3ccnc4[nH]nc(N)c34)cc2)c1,1.0 +O=C(Nc1ccc(Cl)cc1)c1cccnc1SCc1ccncc1,1.0 +Cc1cc(C)cc(NC(=O)Nc2ccc(-c3cccc4onc(N)c34)cc2)c1,1.0 +Cc1cccc(NC(=O)Nc2ccc(-c3cnc4c(-c5cnn(C)c5)ccn4c3N)cc2)c1,1.0 +Cc1cccc(NC(=O)Nc2ccc(-c3cnc4c(-c5cnn(C)c5)cnn4c3N)cc2)c1,1.0 +COc1cc2[nH+]ccc(Oc3ccc4c(C(=O)NC5CCC5)cccc4c3)c2cc1OC,1.0 +C[N@@H+]1CCC[C@@H]1COc1cc(Nc2nc3ccc(Oc4cc[nH+]c5ccccc45)cc3[nH]2)ccc1C(F)(F)F,1.0 +Cc1cccc(NC(=O)Nc2ccc(-c3cnc4c(-c5ccsc5)cnn4c3N)cc2)c1,1.0 +COc1cc2[nH+]ccc(Oc3ccc4c(C(=O)NCC5CC5)cccc4c3)c2cc1OC,1.0 +CNc1ncc2cc(-c3cc(C(=O)Nc4cc(C(F)(F)F)ccc4O[C@H]4CC[N@H+](C)CC4)ccc3C)ccc2n1,1.0 +CC[NH+]1CCN(CCCOc2ccc3[nH]c(-c4cccc5c4C(=O)NC5)cc3c2)CC1,1.0 +COc1ccc(NC(=O)Nc2nn(C)c3cc(Oc4cc[nH+]c5cc(OC)c(OC)cc45)ccc23)cc1,1.0 +COC(=O)/N=c1/[nH]c2ccc(Oc3ccc(NC(=O)Nc4cccc(Br)c4)cc3)cc2[nH]1,1.0 +O=C(CC(=O)Nc1ccc(Oc2ccnc3cc(C(=O)N4CCCC4)sc23)c(F)c1)Nc1ccccc1,1.0 +C[NH+]1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCNC(=O)c5ccccc5)c4)n[nH]c2-3)CC1,1.0 +COc1cc2[nH+]ccc(Oc3ccc4oc(Nc5ccc(Cl)c(CN6CC[NH+](C)CC6)c5)nc4c3)c2cc1OC,1.0 +CN1CCN(S(=O)(=O)c2ccc3[nH]c(-c4cc5ccccc5[nH]c4=O)cc3c2)CC1,1.0 +C[NH+](C)CCc1ccc(Nc2ncc(Cl)c(-c3ccc4cc[nH]c4c3)n2)cc1,1.0 +C[N@H+]1CC[C@H](Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccccc5)c4)n[nH]c2-3)CC1,1.0 +COc1cc2[nH+]ccc(Oc3ccc4c(NC(=O)c5cc(Cl)ccn5)nn(C)c4c3)c2cc1OC,1.0 +COc1cc2[nH+]ccc(Oc3ccc4c(C(=O)Nc5ccon5)cccc4c3)c2cc1OC,1.0 +CN1CC[N@@H+](Cc2ccc3c(c2)Cc2c-3n[nH]c2-c2csc(C#CCOc3ccccc3)c2)CC1=O,1.0 +Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C#Cc1cnc2ccccc2n1,1.0 +Cc1cccc(NC(=O)Nc2ccc(-c3ccc(OCCN4CCCC4=O)c4[nH+][nH]c(N)c34)cc2)c1,1.0 +COc1cc2[nH+]ccc(Oc3ccc4c(C(=O)NC5CCCC5)cccc4c3)c2cc1OC,1.0 +Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(OCC[NH+]4CCCC4)cc3)nc12,1.0 +O=C(Nc1cccc(Cl)c1)c1cccnc1NCc1ccncc1,1.0 +CNC(=O)c1cccc(-c2c[nH+]c(N)c3c(-c4ccc(NC(=O)Nc5cccc(C)c5)cc4)csc23)c1,1.0 +COc1cc2[nH+]ccc(Oc3ccc4c(C(=O)Nc5cc(C)no5)cccc4c3)c2cc1OC,1.0 +[NH3+][C@@H]1CCN(S(=O)(=O)c2ccc3[nH]c(-c4cc5ccccc5[nH]c4=O)cc3c2)C1,1.0 +C[NH+]1CCN(CCc2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccccc5)c4)n[nH]c2-3)CC1,1.0 +[NH3+][C@@H]1CCN(C(=O)c2ccc3[nH]c(-c4cc5ccccc5[nH]c4=O)cc3c2)C1,1.0 +CCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)CC(=O)Nc5ccc(F)cc5)cc4F)c3s2)c1,1.0 +CC(C)([NH3+])c1ccc(-c2nc(Nc3ccc(CCN4CCOCC4)cc3)ncc2C#N)cc1,1.0 +C[NH+]1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCNC(=O)Nc5ccccc5)c4)n[nH]c2-3)CC1,1.0 +COc1cc2[nH+]ccc(Oc3ccc4c(C(=O)Nc5cccnc5)cccc4c3)c2cc1OC,1.0 +Cc1cccc(NC(=O)Nc2ccc(-c3cncc4[nH]nc(N)c34)cc2)c1,1.0 +C[NH+]1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCNc5ccccc5)c4)n[nH]c2-3)CC1,1.0 +CNC(=O)c1cc(Oc2ccc3oc(Nc4ccc(Cl)c(OCC[NH+](C)C)c4)nc3c2)ccn1,1.0 +CN(c1ccc(NC(=O)NCCc2ccccc2)cc1)c1cc[nH+]c(Nc2cccc(CS(C)(=O)=O)c2)n1,1.0 +C[NH+](C)CCc1ccc(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)cc1,1.0 +Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C#Cc1cnc2ccccc2c1,1.0 +C[NH+]1CCN(CCc2ccc(Nc3ncc(C#N)c(-c4ccc(C(C)(C)[NH3+])cc4)n3)cc2)CC1,1.0 +CCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)N5CCN(c6ccccc6F)C5=O)cc4F)c3s2)c1,1.0 +C[N@@H+]1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccccc5)c4)n[nH]c2-3)C(=O)C1,1.0 +C[NH+]1CCN(C(=O)c2ccc3[nH]c(-c4cc5ccccc5[nH]c4=O)cc3c2)CC1,1.0 +Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(-c5cccnc5)c[nH+]c(N)c34)cc2)c1,1.0 +C(#Cc1cc(-c2n[nH]c3c2Cc2cc(Cn4cccn4)ccc2-3)cs1)COc1ccccc1,1.0 +CCn1cnc(C(=O)c2cc3nccc(Oc4ccc(NC(=O)CC(=O)Nc5ccccc5)cc4F)c3s2)c1,1.0 +CNc1ncc2cc(-c3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc3C)ccc2n1,1.0 +COc1cc2[nH+]ccc(Oc3ccc4c(C(=O)Nc5ccc(Cl)cc5)cccc4c3)c2cc1OC,1.0 +COc1cc2ncnc(Oc3ccc4c(C(=O)NC5CC5)cccc4c3)c2cc1OC,1.0 +Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(-c5ccncc5)c[nH+]c(N)c34)cc2)c1,1.0 +Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(-c5cncnc5)c[nH+]c(N)c34)cc2)c1,1.0 +COc1cc2[nH+]ccc(Oc3ccc4c(C(=O)NC5CC5)cccc4c3)c2cc1C(N)=O,1.0 +C[NH+]1CCN(C(=O)c2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccccc5)c4)n[nH]c2-3)CC1,1.0 +Cn1ccnc1-c1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2s1,1.0 +COc1cc2nccc(CN3CCc4c(cccc4C(=O)Nc4nc5ccccc5s4)C3)c2cc1OC,1.0 +Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@H]1CC[N@H+](C)CC1,1.0 +C[NH+]1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccccc5)c4)n[nH]c2-3)CC1,1.0 +Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)NCC[NH+]4CCCC4)cc3)nc12,1.0 +CS(=O)(=O)N1CCN(Cc2ccnc(Nc3ncc(-c4ccccc4)s3)c2)CC1,1.0 +CC(C)n1cnc(-c2cc3nccc(Oc4ccc(NC(=O)[C@@H]5CCN(c6ccccc6)C5=O)cc4F)c3s2)c1,1.0 +Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(NCCN3CCOCC3)ncc2c1,1.0 +O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4ccccn4)sc23)c(F)c1,1.0 +CN(C)C(=O)COc1ccc2c(c1)Cc1c(-c3csc(C#CCOc4ccccc4)c3)n[nH]c1-2,1.0 +O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(C(=O)N4CCCC4)sc23)c(F)c1,1.0 +O=C(NC1CC1)c1cc(NCc2cnc(Nc3ccccn3)s2)c(F)cc1F,1.0 +Cc1cccc(NC(=O)Nc2ccc(-c3nsc4ncnc(N)c34)cc2)c1,1.0 +COc1cc2[nH+]ccc(Oc3ccc4oc(Nc5ccc(Cl)c(OC[C@@H]6CCC[N@H+]6C)c5)nc4c3)c2cc1OC,1.0 +c1ccc(-n2cnc3cc(-c4ccc(OCC[NH+]5CCCCC5)nc4)ccc32)cc1,1.0 +O=C(NC1CC1)c1ccc(F)c(CCc2cnc(Nc3ccccn3)s2)c1,1.0 +Cn1cc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccccc5)cc4F)c3s2)cn1,1.0 +CCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)CC(=O)NC5CCCCC5)cc4F)c3s2)c1,1.0 +C(#Cc1cc(-c2n[nH]c3c2Cc2cc(CN4CCSC4)ccc2-3)cs1)COc1ccccc1,1.0 +O=c1[nH]c2ccccc2cc1-c1cc2ccccc2[nH]1,1.0 +COc1cc2ncnc(Oc3ccc4nc(Nc5ccc(Cl)cc5)[nH]c4c3)c2cc1OC,1.0 +Cc1cccc(NC(=O)Nc2ccc(-c3csc4ncnc(N)c34)cc2)c1,1.0 +Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=S)N5CCN(c6ccccc6)C5=O)cc4F)c3s2)c1,1.0 +COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c2cc1OC,1.0 +O=c1cc(-c2ccn3c(-c4ccccc4)cnc3c2)ccn1CCC[NH+]1CCCCC1,1.0 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+O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(CCCC3CCCCC3)n2)cc1,0.0 +CC(C)c1ccccc1OC[C@@H](O)C[N@H+]1CC[C@H](N2C(=O)c3cccc4cccc(c34)C2=O)CC1,0.0 +CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+]C2CCN(c3ccc(C(=O)N[C@@H](Cc4ccccc4)C(=O)[O-])cc3)CC2)ccc1O,0.0 +O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(COc3ccc(F)cc3)n2)cc1,0.0 +O=C(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1cccc(CCn2cccc2)c1,0.0 +CC(C)S(=O)(=O)Oc1cccc2c(C[C@@H](C)[NH2+]C[C@H](O)c3cccc([N-]S(=O)(=O)c4cccs4)c3)c[nH]c12,0.0 +O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(CCCC3CCCC3)n2)cc1,0.0 +COc1cccc(CCNC(=O)c2cc3cc(C[C@@H](C)[NH2+]C[C@H](O)c4ccc(O)c(CO)c4)ccc3[nH]2)c1,0.0 +O=C1c2cccc3cccc(c23)C(=O)N1[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)c2cccnc2)cc1)c1ccc(-c2nc(CCc3ccccc3)cs2)cc1,0.0 +O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2cnc(CCCC3CCCC3)o2)cc1,0.0 +O=C1N(CCCC2CCCC2)CCN1c1ccc(S(=O)(=O)Nc2ccc(CC[NH2+]C[C@H](O)c3cccnc3)cc2)cc1,0.0 +CC(C)(Cc1ccc(-c2ccccc2)cc1)[NH2+]C[C@@H](O)c1ccc(O)c2c1OCC(=O)N2,0.0 +C[C@H](Cc1cccc2ccccc12)[NH2+]C[C@H](O)c1cc(O)cc(O)c1,0.0 +O=C(Nc1ccc(S(=O)(=O)Nc2ccc(CC[NH2+]C[C@H](O)c3cccnc3)cc2)cc1)OCCc1ccccc1,0.0 +[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 +C[C@@H]([NH2+]C[C@H](O)c1ccc([O-])c2[nH]c(=O)sc12)c1ccc2ccccc2c1,0.0 +O=C(Nc1ccc(S(=O)(=O)Nc2ccc(CC[NH2+]C[C@H](O)COc3ccc(O)cc3)cc2)cc1)c1ccccc1,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2c[nH]c4ccccc24)C(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +CNC(=O)Nc1ccc(CNc2c(C(=O)Nc3ccc4c(c3)OC(F)(F)C(F)(F)O4)cnn2C)cn1,0.0 +Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4ccc5c(c4)OC(F)(F)C(F)(F)O5)c3)cc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnc(C#Cc4ccccc4)cc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnc(-c4ccccc4)cc3c2)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2cnc3c(c2)CC(=O)N3)c1)Cc1c[nH]c2ccccc12,0.0 +[NH3+][C@H](COc1cncc(-c2ccc3cnc(-c4ccncc4)cc3c2)c1)Cc1c[nH]c2ccccc12,0.0 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+CCC[N@H+](CCN1CCN(c2cccc3ncccc23)CC1)[C@@H]1CCc2ccc(O)cc2C1,0.0 +O=C(NCCCC[NH+]1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2ccccc2c1,0.0 +CCC[N@H+](CCN1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)[C@@H]1CCc2c(O)cccc2C1,0.0 +O=C(NCCCC[NH+]1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1)c1ccc2ccccc2c1,0.0 +CCC[N@H+](CCN1CCN(C(=O)c2cc3ccccc3s2)CC1)[C@@H]1CCc2c(O)cccc2C1,0.0 +CCC[N@H+](CCN1CCN(c2[nH+]ccc3ccccc23)CC1)[C@@H]1CCc2ccc(O)cc2C1,0.0 +O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2cccnc2)cc1,0.0 +c1ccc(N2CC[NH+](CC[C@H]3CC[C@H](c4c[nH]c5ccccc54)CC3)CC2)nc1,0.0 +CCC[N@H+](CCN1CCN(Cc2cc3ccccc3[nH]2)CC1)[C@@H]1CCc2ccc(O)cc2C1,0.0 +CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(Cc2cc[nH]n2)CC3)cc1,0.0 +CC1(C)[NH+]=C(N)N=C(N)N1c1cccc(COc2cccc(-c3ccccc3)c2)c1,0.0 +CC1(C)[NH+]=C(N)N=C(N)N1c1cccc(COc2ccc3ccccc3c2)c1,0.0 +CC1(C)[NH+]=C(N)N=C(N)N1c1cccc(CNc2cc(C(N)=O)cc(C(N)=O)c2)c1,0.0 +CC1(C)[NH+]=C(N)N=C(N)N1c1cccc(COc2cccc3ccccc23)c1,0.0 +CC1(C)[NH+]=C(N)N=C(N)N1c1cccc(OCCOc2cccc(C(F)(F)F)c2)c1,0.0 +Cc1c(CNc2ccc3c(c2)Cc2ccccc2-3)cnc2[nH+]c(N)nc(N)c12,0.0 +CC(=O)Nc1cccc(OCc2cccc(N3C(N)=NC(N)=[NH+]C3(C)C)c2)c1,0.0 +Cc1c(CNc2ccc3ccc4cccc5ccc2c3c45)cnc2[nH+]c(N)nc(N)c12,0.0 +CC1(C)[NH+]=C(N)N=C(N)N1c1cccc(OCCCCOc2cccc(C(F)(F)F)c2)c1,0.0 +Nc1nc(N)c2cc(CNc3ccc(C(=O)N[C@H](CCCNC(=O)c4ccccc4C(=O)[O-])C(=O)[O-])cc3)ccc2[nH+]1,0.0 +Cc1c(CCc2cccc3ccccc23)cnc2[nH+]c(N)nc(N)c12,0.0 +COc1cc(-c2ccccc2)ccc1NCc1cnc2[nH+]c(N)nc(N)c2c1C,0.0 +COC(=O)c1ccc(COc2cc(NCc3ccc4[nH+]c(N)nc(N)c4c3)ccc2OC)cc1,0.0 +CCc1[nH+]c(N)nc(N)c1-c1ccc(NCc2ccc(C3OCCO3)cc2)c([N+](=O)[O-])c1,0.0 +CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CNC(=O)c2ccc(Cl)cc2)C(=O)[O-])cc1,0.0 +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 +CC1(C)[NH+]=C(N)N=C(N)N1c1cccc(SCc2ccc(Cl)cc2)c1,0.0 +Nc1cc(N)c2nc(CCc3ccc(C(=O)N[C@H](CCCNC(=O)c4ccccc4C(=O)[O-])C(=O)[O-])cc3)cnc2c1,0.0 +CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(=O)Nc2ccc3c(c2)OCO3)C(=O)[O-])cc1,0.0 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+O=C(Cn1sc2ccccc2c1=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1,0.0 +c1cc(Nc2ccc3[nH]ccc3c2)c2sc(-c3ccc(CN4CCOCC4)cc3)cc2n1,0.0 +O=C(/C=C/CN1CCC([NH+]2CCCCC2)CC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1,0.0 +CC[NH+]1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1,0.0 +C[NH+]1CCN(Cc2ccc(Nc3nc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4s3)cc2)CC1,0.0 +CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc21,0.0 +O=C(Oc1ccc2ccccc2c1)c1cc(NCc2cc(O)ccc2O)ccc1O,0.0 +O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c3s2)C1)N1CCOCC1,0.0 +Fc1ccc(Nc2ncnc3nc(Nc4ccc(C[NH+]5CCCCC5)cc4)sc23)cc1Cl,0.0 +[NH3+]C[C@H]1CC[N@H+](Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1,0.0 +O=[S@]1CC[N@@H+](Cc2ccc(-c3ccc4ncnc(Nc5ccc(OCc6ccccc6)c(Cl)c5)c4c3)o2)CC1,0.0 +C[NH+](C)Cc1ccc(-c2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)[nH]1,0.0 +CC(=O)Nc1cccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1,0.0 +Fc1ccc(Nc2ncnc3nc(Nc4ccc(CN5CCOCC5)cc4)sc23)cc1Cl,0.0 +NC(=O)[C@H]1CC[N@H+](Cc2ccc(-c3cc4nccc(Nc5ccc6[nH]ccc6c5)c4s3)cc2)CC1,0.0 +COc1ccccc1Cc1nc2ccc(-c3nn([C@H]4CC[C@H](N5CC[NH2+]CC5)CC4)c4ncnc(N)c34)cc2[nH]1,0.0 +O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(Oc5ccccn5)c(Cl)c4)c3s2)C1)N1CCOCC1,0.0 +Nc1ncnc(Nc2ccc(OCc3ccccc3)c(Cl)c2)c1C(=O)Nc1ccccc1,0.0 +Fc1ccc(Nc2ncnc3nc(Nc4ccc(C[NH+]5CCCC5)cc4)sc23)cc1Cl,0.0 +Fc1cccc(COc2ccc(Nc3ncnc4cc(C#C[C@H]5CCC[NH2+]5)sc34)cc2Cl)c1,0.0 +O=C(CNC(=O)Oc1ccccc1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1,0.0 +O=C(c1ccccc1)c1cc2ncnc(Nc3ccc4[nH]ccc4c3)c2s1,0.0 +O=C(Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)[C@@H]1O[C@H]1C[NH+]1CCCCC1,0.0 +Fc1cccc(Cn2ncc3cc(Nc4ncnn5ccc(COC[C@H]6CCC[NH2+]C6)c45)ccc32)c1,0.0 +[NH3+]C1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5ccncc5)c4)c23)CC1,0.0 +O=C(Nc1cccc(Nc2cc(Nc3cccc(C(F)(F)F)c3)ncn2)c1)C1CC1,0.0 +O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1)N1CCCC1,0.0 +O=C(NOCc1ccccc1)c1cc(NCc2cc(O)ccc2O)ccc1O,0.0 +CS(=O)(=O)CC[NH2+]Cc1cc(-c2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)co1,0.0 +O=C(COc1ccc(F)cc1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1,0.0 +Fc1cccc(Cn2ncc3cc(Nc4ncnn5ccc(COC6CC[NH2+]CC6)c45)ccc32)c1,0.0 +O=C(C#CCCN1CCOCC1)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1,0.0 +Fc1ccc(Nc2ncnc3ccc(C#CCN4CCOCC4)cc23)cc1Cl,0.0 +C[NH+]1CCN(Cc2ccc(-c3cc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4s3)o2)CC1,0.0 +[NH3+]CCCn1ccc2c(-c3ccnc(Nc4cccc(OC(F)(F)C(F)F)c4)n3)cccc21,0.0 +O=C(NC(=S)Nc1ccc(O)c(-c2nc3ccccc3s2)c1)c1ccc([N+](=O)[O-])cc1,0.0 +Oc1ccc2cc(-c3nc4ccc(O)cc4o3)ccc2c1,0.0 +Oc1cccc(N2CCc3cc(O)ccc3[C@@H]2c2ccc(N3CC[NH+](C4CCCCC4)CC3)cc2)c1,0.0 +Oc1ccc2c(-c3cccc4c(O)cccc34)noc2c1,0.0 +C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c(-c2ccccc2)[nH]c2ccc(OCC[NH+]3CCCCC3)cc12,0.0 +Cc1cc(-c2cc(-c3ccccc3)cc(N3CCC(Cc4ccccc4)CC3)[nH+]2)ccc1O,0.0 +C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c(-c2ccccc2)[nH]c2cc(OCCCC[NH+]3CCCCC3)ccc12,0.0 +CC1=C(c2ccc(O)cc2)[C@H](c2ccc(OCC[NH+]3CCCCC3)cc2)Oc2cc(O)ccc21,0.0 +Oc1ccc2c(c1)sc1cc3ccc(O)cc3c(-c3ccc([C@@H](O)CC[NH+]4CCCCC4)cc3)c12,0.0 +Oc1cccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCC[NH2+]C3CCCCCC3)cc2)c1,0.0 +O/N=C/c1cc(-c2ccc(O)cc2)ccc1O,0.0 +O=C(c1ccc(N2CCN(c3ccc(Cl)cc3)CC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12,0.0 +Oc1ccc2c(c1)O[C@H](c1ccc(OCCC[NH+]3CCCCC3)cc1)C1=C2CCOc2cc(O)ccc21,0.0 +Oc1ccc2c(c1)O[C@H](c1ccc(OCC[NH+]3CCCCCC3)cc1)C1=C2COc2cc(O)ccc21,0.0 +Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCC[N@@H+]3C[C@@H]4C[C@H]5C[C@@H](C4)C[C@@H]3C5)cc2)cc1,0.0 +Oc1ccc(-c2cccc(-c3ccc(O)cc3)c2)cc1,0.0 +C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c(-c2ccccc2)[nH]c2cc(OCCC[NH+]3CCCCC3)ccc12,0.0 +C[NH+]1CCN(c2nc(NCCCCc3ccccc3)[nH+]c(NCCc3ccc(O)cc3)n2)CC1,0.0 +O=S(=O)(c1ccc2ccccc2c1)N1CCc2cc(O)ccc2[C@@H]1c1ccc(OCC[NH+]2CCCC2)cc1,0.0 +CN(CCCc1ccc(Cl)cc1)c1nc(N2CCN(Cc3ccccc3)CC2)nc(NCCc2ccc(O)cc2)[nH+]1,0.0 +CN(CCCc1ccc(Cl)cc1)c1nc(N2CCN(Cc3ccccn3)CC2)nc(NCCc2ccc(O)cc2)[nH+]1,0.0 +Oc1ccc(-c2ccc3cc(O)ccc3c2)c(Cl)c1,0.0 +Oc1ccc(CCNc2nc(SCCCc3ccc(Cl)cc3)nc(N3CC[NH2+]CC3)n2)cc1,0.0 +Oc1ccc2c(c1)S[C@H](c1cccnc1)[C@H](c1ccc(OCC[NH+]3CCCCC3)cc1)O2,0.0 +CN(CCCc1ccc2c(c1)OCO2)c1nc(N2CC[NH2+]CC2)nc(NCCc2ccc(O)cc2)[nH+]1,0.0 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+C[C@H](c1ccc(N2CC[C@H](NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)c(F)c1)[NH+]1CCCCC1,0.0 +NC(=[NH2+])c1ccc(O)c(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4cccnc4)s3)C2=O)c1,0.0 +NC(=[NH2+])c1ccc2nc(-c3cc(Cl)cc(-c4cccc(N)c4)c3O)[nH]c2c1,0.0 +NC(=[NH2+])c1ccc2nc(Cc3nc4cc(Cl)ccc4[nH]3)[nH]c2c1,0.0 +NC(=[NH2+])c1ccc(O)c(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4ccon4)s3)C2=O)c1,0.0 +O=C(Nc1ccccc1CNc1ccc(Cl)cn1)c1ccc(-n2ccccc2=O)cc1,0.0 +CS(=O)(=O)c1ccccc1-c1ccc(N2CCC[C@@H](NS(=O)(=O)c3cccc4cc(Cl)ccc34)C2=O)c(F)c1,0.0 +[NH2+]=C(c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCCCC1,0.0 +O=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CCCCC2=O)CC1,0.0 +CS(=O)(=O)c1ccccc1-c1ccc(N2CC[C@@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1,0.0 +NC(=[NH2+])c1ccc2ncn(CC(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)c2c1,0.0 +Cc1cc2cc(N/C(=N\C#N)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1,0.0 +O=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2Cc3cccn3C2=O)CC1,0.0 +CCc1nc2cc(OC3CCN(C(C)=[NH2+])CC3)ccc2n1Cc1cccc(-c2cccc(C(N)=[NH2+])c2)c1,0.0 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+NC(=[NH2+])c1ccc2nc(Cc3nc4ccccc4[nH]3)[nH]c2c1,0.0 +Nc1[nH+]ccc2[nH]c(-c3cc(C(=O)[O-])cc(-c4cccc(CNC(=O)[C@@H](O)Cc5ccccc5)c4)c3O)cc12,0.0 +C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(N)=[NH2+])cc1)c1ccc(NC(=O)C2CC2)cc1,0.0 +C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(N)=[NH2+])cc1)c1ccc(NC(=O)C2CC[NH2+]CC2)cc1,0.0 +NC(=[NH2+])c1ccc(NC(=O)NCC(=O)NC(c2ccccc2)c2ccccc2)cc1,0.0 +C[C@H](NC(=O)CNC(=O)Nc1ccc(C(N)=[NH2+])cc1)c1ccc2c(c1)OCCO2,0.0 +NC(=[NH2+])c1ccc2nc(-c3nc4ccccc4[nH]3)[nH]c2c1,0.0 +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 +Nc1ccc2[nH]c(-c3cc(CC(=O)[O-])cc(-c4cccc(CNC(=O)Nc5ccccc5)c4)c3O)cc2[nH+]1,0.0 +CCOc1cc(O[C@H]2CC[C@H](O)CC2)cc([C@@H](Nc2ccc(C(N)=[NH2+])cc2)C(=O)[O-])c1,0.0 +NC(=[NH2+])c1ccc(CNC(=O)Cc2c(-c3cccc(N)c3)ccc(NCc3ccccc3)c2F)cc1,0.0 +C[C@H](NC(=O)CNC(=O)Nc1ccc(C(N)=[NH2+])cc1)c1cccc(Br)c1,0.0 +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 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+C[N@@H+]1CC[C@@H](Oc2ccc(-c3cccc(N)[nH+]3)c3ccccc23)C1,0.0 +C[NH+]1CCN(CCOc2ccc(-c3cccc(N)[nH+]3)c3c2CCCC3)CC1,0.0 +C[NH+](C)C1CCN(CCOc2ccc(-c3cccc(N)[nH+]3)c3ccccc23)CC1,0.0 +N/C(=N\c1ccc2nc(N[C@H]3CC[N@H+](Cc4ccccc4)CC3)sc2c1)c1cccs1,0.0 +CC(C)C[NH+]1CCN(CCc2ccc(-c3cccc(N)[nH+]3)cc2)CC1,0.0 +C[N@@H+]1CCC[C@@H]1COc1ccc(-c2cccc(N)[nH+]2)c2ccccc12,0.0 +Nc1cccc(-c2ccc(OCC[NH+]3CCCC3)c3c2CCCC3)[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)c3c2CCC3)[nH+]1,0.0 +CN(Cc1cc(Cl)ccc1C#N)[C@H]1CC[N@H+](CCc2ccccc2)CC1,0.0 +Cc1cc(N)[nH+]c(C[C@H]2C[NH2+]C[C@H]2NCC[NH2+]Cc2ccc(Cl)cc2)c1,0.0 +Cc1cc(N)[nH+]c(C[C@H]2C[NH2+]C[C@H]2NCCOCCc2cccc(F)c2)c1,0.0 +C[NH+](C)CCOc1ccc(-c2cccc(N)[nH+]2)c2ccccc12,0.0 +C[NH+](C)CCOc1ccc(-c2cccc(N)[nH+]2)c2c1CCC2,0.0 +C[NH+](C)CCOc1ccc(-c2cccc(N)[nH+]2)c2c1CCCC2,0.0 +N/C(=N\c1ccc2nc(NCCN3CCOCC3)sc2c1)c1cccs1,0.0 +Cc1cc(N)[nH+]c(C[C@@H]2C[NH2+]C[C@@H]2OCC[NH2+]CCOc2cccc(F)c2)c1,0.0 +C[NH+](C)[C@@H]1CCCC[C@@H]1Oc1ccc(-c2cccc(N)[nH+]2)c2ccccc12,0.0 +CCSC(=[NH2+])Nc1ccc(Oc2ccccc2)cc1,0.0 +N/C(=N\c1ccc2sc(N)nc2c1)c1cccs1,0.0 +NC1=[NH+][C@H](c2ccccc2)Cc2sccc21,0.0 +CC(=O)N[C@@H]1[C@@H]([NH3+])CC(C(=O)[O-])=C[C@H]1OCCCc1ccc(-c2ccccc2)cc1,0.0 +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 +CC(=O)N[C@@H]1[C@@H]([NH3+])CC(C(=O)[O-])=C[C@H]1Oc1ccccc1,0.0 +CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H](N)[C@H]1NC(=O)C(F)(F)F,0.0 +CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]1NC(=O)C1CC1,0.0 +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 +CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]1NC(=O)CC,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 +CCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]1NC(C)=O,0.0 +CCCN(CCCc1ccccc1)C(=O)[C@@H]1OC(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 +CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(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](N)[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 +CC(=O)N[C@@H]1[C@@H]([NH3+])CC(C(=O)[O-])=C[C@H]1OC1CCCCC1,0.0 +CC(=O)N[C@@H]1[C@@H]([NH3+])CC(C(=O)[O-])=C[C@H]1OCc1ccccc1,0.0 +CC(=O)N[C@H]1[C@H]([N@H+](C)CCc2ccccc2)C=C(C(=O)[O-])C[C@@H]1N,0.0 +CCCCCCC[C@H](CC)O[C@@H]1C=C(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 +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 +CC[C@@H](CC1CCCCC1)O[C@@H]1C=C(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 +C=CC[C@@H](CC)O[C@@H]1C=C(C(=O)[O-])C[C@H]([NH3+])[C@H]1NC(C)=O,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 +CC[C@@H]1CC[C@H](CC)N1C(=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)N1CCCCCC1)[C@H]1C[C@@H](C(=O)[O-])C[C@@H]1[NH+]=C(N)N,0.0 +CCCCc1nnc([C@@H]2OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]2NC(C)=O)n1CCC,0.0 +CC[C@H]1CC[N@H+]([C@@H]2C=C(C(=O)[O-])C[C@H](N)[C@H]2NC(C)=O)CC1,0.0 +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 +CC[C@H](C)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]([NH3+])C=C(C(=O)[O-])O[C@H]1C(=O)N(CCc1ccccc1)C1CC1,0.0 +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 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