diff --git "a/dudad/data/DUDAD_aces.csv" "b/dudad/data/DUDAD_aces.csv"
new file mode 100644--- /dev/null
+++ "b/dudad/data/DUDAD_aces.csv"
@@ -0,0 +1,5467 @@
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+C[C@H](O)[C@@H](CCc1cccc2ccccc12)n1cnc(C(N)=O)c1,0.0
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+NC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(NC(=O)CCCCc4ccccc4)cc32)cn1,0.0
+Cc1ccccc1CCC[C@H]([C@H](C)O)n1cnc2c(N)ncnc21,0.0
+C[C@H](O)[C@@H](CCc1cccc2oc(-c3ccc(Cl)cc3)nc12)n1cnc(C(N)=O)c1,0.0
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+NC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(OCCCCc4ccccc4)cc32)cn1,0.0
+NC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(NC(=O)NCc4ccccc4)cc32)cn1,0.0
+NC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(OCCCc4ccc(Cl)cc4)cc32)cn1,0.0
+COC(=O)c1ccc2ccccc2c1CCCn1cnc2c1NC=[NH+]C[C@@H]2O,0.0
+Cc1cccc(CC[C@H]([C@H](C)O)n2cnc3c(N)ncnc32)c1,0.0
+COc1ccc(CCC(=O)Nc2ccc3ccn(CC[C@H](CO)n4cnc(C(N)=O)c4)c3c2)cc1,0.0
+NC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(OCCCc4ccccc4)cc32)cn1,0.0
+CCCc1ccccc1C[C@H]([C@H](C)O)n1cnc2c(N)ncnc21,0.0
+NC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(NC(=O)CCc4ccccc4)cc32)cn1,0.0
+C[C@H](O)[C@@H](CCCc1ccccc1)n1cnc2c(N)ncnc21,0.0
+NC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(NC(=O)CCc4cccnc4)cc32)cn1,0.0
+CCCCCCOc1ccc2c(c1)c(CC[C@H](CO)n1cnc(C(N)=O)c1)cn2C,0.0
+C[C@H](O)[C@@H](CCOc1ccc2ccccc2c1)n1cnc(C(N)=O)c1,0.0
+C[C@H](O)[C@@H](CCCCc1ccccc1)n1cnc2c(N)ncnc21,0.0
+C[C@H](O)[C@@H](CCc1cccc(Cl)c1Cl)n1cnc(C(N)=O)c1,0.0
+CNOC(=O)c1ccc(C)c(CCCn2cnc3c2NC=[NH+]C[C@@H]3O)c1,0.0
+CCCCCC(=O)Nc1ccc2ccn(CC[C@H](CO)n3cnc(C(N)=O)c3)c2c1,0.0
+C[C@H](O)[C@@H](CCCCCc1ccccc1)n1cnc2c(N)ncnc21,0.0
+CCCCCCOc1ccc2ccn(CC[C@H](CO)n3cnc(C(N)=O)c3)c2c1,0.0
+COC(=O)c1ccc(OC)c(CCCn2cnc3c2NC=[NH+]C[C@@H]3O)c1,0.0
+CCC/C=C/C[C@H]([C@H](C)O)n1cnc2c(N)ncnc21,0.0
+COC(=O)c1cc(C)ccc1CCCn1cnc2c1NC=[NH+]C[C@@H]2O,0.0
+COC(=O)c1ccc(C)cc1CCCn1cnc2c1NC=[NH+]C[C@@H]2O,0.0
+COC(=O)c1cccc(CCCn2cnc3c2NC=[NH+]C[C@@H]3O)c1,0.0
+COC(=O)c1ccc(C)c(CCCn2cnc3c2NC=[NH+]C[C@@H]3O)c1,0.0
+CCC/C=C\C[C@H]([C@H](C)O)n1cnc2c(N)ncnc21,0.0
+Nc1cc[nH+]c2c1ncn2[C@@H]1C[C@@H](O)[C@@H](CO)O1,0.0
+CCCCCC[C@H]([C@H](C)O)n1cnc2c(N)ncnc21,0.0
+O=C1c2cccc3cccc(c23)C(=O)N1[C@H]1CC[N@H+](C[C@H](O)COc2cccc3[nH]c4ccccc4c23)CC1,0.0
+COc1cc2c3c(cccc3c1)C(=O)N(C[C@H]1CC[N@H+](C[C@@H](O)COc3cccc4[nH]c5ccccc5c34)CC1)C2=O,0.0
+C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)[NH2+]C[C@H](O)c1cccc(NCc2ccc3ccccc3c2)c1,0.0
+COc1ccc(C(=O)[C@H]2CC[N@H+](C[C@@H](O)COc3cccc4[nH]c5ccccc5c34)CC2)cc1,0.0
+O=C(Cc1ccccn1)Nc1ccc(CC[NH2+]C[C@H](O)COc2cccc3[nH]c4ccccc4c23)cc1,0.0
+COc1ccc(C[C@H]2CC[N@H+](C[C@@H](O)COc3cccc4[nH]c5ccccc5c34)CC2)cc1,0.0
+O=C1c2cccc3cccc(c23)C(=O)N1C[C@H]1CC[N@H+](C[C@@H](O)COc2cccc3[nH]ccc23)CC1,0.0
+O=C([O-])c1cc(NC(=O)c2ccccc2)cc(Oc2cccc(CC[NH2+]C[C@H](O)c3cccc(Cl)c3)c2)c1,0.0
+O=C(Cc1ccc2ccccc2c1)Nc1ccc(CC[NH2+]C[C@H](O)COc2ccc(O)cc2)cc1,0.0
+O=C(Cc1nc2ccccc2n1Cc1ccccc1)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(NS(=O)(=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=C([O-])c1cc(NC2CCCCC2)cc(Oc2ccc3c(c2)C[C@@H]([NH2+]C[C@H](O)c2cccc(Cl)c2)CC3)c1,0.0
+O=C(Cc1[nH+]ccn1Cc1ccc2ccccc2c1)Nc1ccc(CC[NH2+]C[C@H](O)COc2ccccc2)cc1,0.0
+CC(C)c1ccccc1OC[C@@H](O)C[N@H+]1CC[C@H](N2C(=O)c3cccc4cccc(c34)C2=O)CC1,0.0
+C=CCc1ccccc1OC[C@@H](O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1,0.0
+O[C@H](COc1cccc2[nH]c3ccccc3c12)C[N@H+]1CC[C@H](Cc2cccnc2)CC1,0.0
+O=C(Cc1cccc2ccccc12)Nc1ccc(CC[NH2+]C[C@H](O)COc2ccc(O)cc2)cc1,0.0
+O=C(Nc1ccccc1)Nc1ccc(S(=O)(=O)N2CCC(C[NH2+]C[C@H](O)COc3ccc(O)cc3)CC2)cc1,0.0
+O=C([O-])c1ccc(Oc2ccc3c(c2)C[C@@H]([NH2+]C[C@H](O)c2cccc(Cl)c2)CC3)nc1,0.0
+O=C(Nc1ccc(Oc2cccc(CC[NH2+]C[C@H](O)c3cccc(Cl)c3)c2)cc1C(=O)[O-])c1ccccc1,0.0
+O=C(Cc1cc2ccccc2c[nH+]1)Nc1ccc(CC[NH2+]C[C@H](O)COc2ccc(O)cc2)cc1,0.0
+O=C(NCC[NH2+]C[C@H](O)COc1cccc2ccccc12)c1ccc(-n2ccnc2)cc1,0.0
+NS(=O)(=O)c1cc(NCC[NH2+]C[C@H](O)COc2cccc3ccccc23)ccc1Cl,0.0
+Cn1c(=O)[nH]c2cccc(OC[C@@H](O)C[NH2+]C(C)(C)Cc3ccc(Oc4ccc(C(N)=O)cn4)cc3)c21,0.0
+NS(=O)(=O)c1cc(S(=O)(=O)NCC[NH2+]C[C@H](O)COc2cccc3ccccc23)ccc1Cl,0.0
+O=[N+]([O-])[CH-]/C(=N/c1ccc2ccccc2c1)Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1,0.0
+O=C([O-])c1cccc(Oc2ccc3c(c2)C[C@@H]([NH2+]C[C@H](O)c2ccc(Cl)nc2)CC3)c1,0.0
+CS(=O)(=O)/N=C(\[O-])c1ccc(-c2ccc(CC[NH2+]C[C@H](O)c3ccccc3)cc2)cc1OC1CCCCCC1,0.0
+N#CN/C(=N\c1ccc2ccccc2c1)Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1,0.0
+CS(=O)(=O)[N-]c1ccc(C(=O)NCC[NH2+]C[C@@H](O)COc2cccc3ccccc23)cc1,0.0
+O=C([O-])c1ccc(-c2ccc(CC[NH2+]C[C@H](O)c3ccccc3)cc2)cc1Oc1ccccc1,0.0
+CS(=O)(=O)/N=C(\[O-])c1ccc(-c2ccc(CC[NH2+]C[C@H](O)c3ccccc3)cc2)cc1NC1CCCCC1,0.0
+N#CN/C(=N\c1cccc2ccccc12)Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)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]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
+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(S(C)(=O)=O)cccc12)[NH2+]C[C@H](O)c1cccc(NS(=O)(=O)c2cccc(N)c2)c1,0.0
+O=C(c1ccccc1)[C@H]1CC[N@H+](C[C@@H](O)COc2cccc3[nH]c4ccccc4c23)CC1,0.0
+COc1ccc(C[C@H]2CC[N@H+](C[C@@H](O)COc3cccc4[nH]c5ccccc5c34)CC2)cc1,0.0
+O=C1c2cccc3cccc(c23)C(=O)N1C[C@H]1CC[N@H+](C[C@@H](O)COc2cccc3[nH]ccc23)CC1,0.0
+O=c1ccc2c([C@@H](O)C[NH2+]C3Cc4ccccc4C3)ccc([O-])c2[nH]1,0.0
+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(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
+C[C@H](Cc1c[nH]c2c(OCc3ccccc3)cccc12)[NH2+]C[C@H](O)c1cccc([N-]S(=O)(=O)c2cccs2)c1,0.0
+CC(C)(Cc1ccc(Oc2ccc(C(N)=O)cn2)cc1)[NH2+]C[C@H](O)COc1cccc2[nH]c(=O)n(CCC3CCCC3)c12,0.0
+CC(C)c1ccccc1OC[C@@H](O)C[N@H+]1CC[C@H](N2C(=O)c3cccc4cccc(c34)C2=O)CC1,0.0
+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
+C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)[NH2+]C[C@H](O)c1cccc(OCc2ccccc2)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=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
+O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4ccccc4cc3-c3ccccc3)cc2)CC1,0.0
+[NH3+][C@H](COc1cncc(-c2ccc3[nH]nc(-c4nccs4)c3c2)c1)Cc1c[nH]c2ccccc12,0.0
+[NH3+][C@H](CNc1nnc(-c2ccc3cnccc3c2)o1)Cc1ccc(C(F)(F)F)cc1,0.0
+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
+Cc1n[nH]c2cnc(-c3cncc(OC[C@@H]([NH3+])Cc4cccc5c4OC(F)(F)O5)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
+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]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4cc5cn[nH]c5cc4nc3-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
+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
+Nc1ncnc2nc(-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(-c3nc4cc5nc[nH]c5cc4nc3-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
+Cn1nc(N)c2cc(-c3ccccc3)c(-c3ccc(C[N@H+]4CC[C@H](n5c(=O)[nH]c6ccccc65)CC4)cc3)nc21,0.0
+Cc1occc1-c1nc(N)c(OC[C@@H]([NH3+])Cc2c(C#N)[nH]c3ccccc23)cc1-c1cnc2[nH]nc(C)c2n1,0.0
+O=C([O-])c1ccc2nc(-c3ccc(C[N@H+]4CC[C@H](n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)nc2c1,0.0
+Cn1nnnc1-c1cnc(-c2ccc(C[N@H+]3CC[C@H](n4c(=O)[nH]c5ccccc54)CC3)cc2)c(-c2ccccc2)c1,0.0
+O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4ccc(-c5nnn[n-]5)cc4nc3-c3ccccc3)cc2)CC1,0.0
+Cc1n[nH]c2ccc(-c3cc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)cc12,0.0
+Cc1occc1-c1nc(N)c(OC[C@@H]([NH3+])Cc2c[nH]c3ccccc23)cc1-c1cnc2[nH]nc(C)c2c1,0.0
+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(-c5cccnc5)[nH]n4)CC3)cc2)cc1,0.0
+c1ccc(-c2cc3ncccc3nc2-c2ccc(C[N@H+]3CC[C@H](c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1,0.0
+c1ccc(-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](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(-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
+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
+Cc1n[nH]c2cnc(-c3cc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)cc12,0.0
+Cc1nc2ccccc2n1[C@H]1CC[N@H+](Cc2ccc(-c3nc4ncnc(N)c4cc3-c3ccccc3)cc2)CC1,0.0
+Cc1n[nH]c2cnc(-c3cc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)nc12,0.0
+c1ccc(-c2cc3cnc(-n4ccnc4)nc3nc2-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
+NC(=O)Nc1ccc2c(c1)/C(=C/c1cc(-c3cccc(C[NH3+])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
+CSc1ncc2cc(-c3ccccc3)c(-c3ccc(C[N@H+]4CC[C@H](c5n[nH]c(-c6ccccn6)n5)CC4)cc3)nc2n1,0.0
+O=c1[nH]ccc2nc(-c3ccc(C[N@H+]4CC[C@H](c5n[nH]c(-c6ncccn6)n5)CC4)cc3)c(-c3ccccc3)cc12,0.0
+CSc1ncc2cc(-c3ccccc3)c(-c3ccc(C[N@H+]4CC[C@H](n5ncc6c(N)ncnc65)CC4)cc3)nc2n1,0.0
+O=c1ccc(-c2nc([C@H]3CC[N@H+](Cc4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)n[nH]2)c[nH]1,0.0
+CSc1ncc2cc(-c3ccccc3)c(-c3ccc(C[NH2+]CCC(=O)c4ccccc4N)cc3)nc2n1,0.0
+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
+CSc1ncc2cc(-c3ccccc3)c(-c3ccc(C[N@H+]4CC[C@H](C(=O)Nc5ccncc5)CC4)cc3)nc2n1,0.0
+[NH3+][C@H](COc1cncc(/C=C/c2ccncc2)c1)Cc1c[nH]c2ccccc12,0.0
+O=c1ccc(S(=O)(=O)c2oc3ccccc3c2-c2ccccc2)n[nH]1,0.0
+O=C1N=C([O-])CC12c1cc(F)ccc1-c1ccc(F)cc12,0.0
+O=C1NC(=O)C2(N1)c1cc(F)ccc1-c1ccc(F)cc12,0.0
+O=S(=O)(c1ccc2ccccc2c1)c1ccc([O-])nn1,0.0
+O=C([O-])Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2cc(-c3ccccc3)ccc21,0.0
+Cc1c(CC(=O)[O-])c2cc(OC(=O)CCC(=O)OCc3ccccc3)ccc2n1C(=O)c1ccc(Cl)cc1,0.0
+Cc1c(S(=O)(=O)c2ccc(=O)[nH]n2)sc2ccc(Cl)cc12,0.0
+Cc1c(S(=O)(=O)c2ccc(=O)[nH]n2)oc2ccc(Cl)cc12,0.0
+O=C1NC(=O)[C@]2(CCOc3c2cc(Cl)c2ccccc32)N1,0.0
+O=C([O-])Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2cc(Oc3ccccc3)ccc21,0.0
+O=C([O-])Cc1cc(O)c2c(=O)c3ccccc3ccc2c1,0.0
+O=C1c2ccccc2[C@@]2(CC([O-])=NC2=O)C(=O)N1Cc1nc2ccccc2s1,0.0
+O=C([O-])Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2cc(OCc3ccccc3)ccc21,0.0
+O=C([O-])Cc1nn(CC(=O)Nc2cccc(Cl)c2)c(=O)c2ccccc12,0.0
+O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,0.0
+O=C([O-])Cc1nn(Cc2cc(-c3ccccc3)ns2)c(=O)c2ccccc12,0.0
+Cc1ccccc1-c1noc(Cn2nc(CC(=O)[O-])c3ccccc3c2=O)n1,0.0
+O=c1ccc(S(=O)(=O)c2cc3cc(Cl)cc(Cl)c3[nH]2)n[nH]1,0.0
+O=C([O-])Cc1nn(CCc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2ccccc12,0.0
+O=C([O-])Cc1nn(Cc2ncc(-c3ccccc3)o2)c(=O)c2ccccc12,0.0
+O=C1NC(=O)[C@@H](c2cc(Cl)ccc2S(=O)(=O)NCCCc2ccccc2)N1,0.0
+O=C([O-])Cc1nn(Cc2nc(-c3ccccn3)no2)c(=O)c2ccccc12,0.0
+O=C1NC(=O)/C(=C/c2ccc(-c3cc(=O)c4ccccc4o3)cc2)S1,0.0
+O=C1NC(=O)[C@@H](c2cc(Cl)ccc2S(=O)(=O)NCc2ccccc2)N1,0.0
+O=C([O-])Cc1nn(Cc2snc3ccccc23)c(=O)c2ccccc12,0.0
+O=C([O-])Cc1nn(Cc2csc(-c3ccccc3F)n2)c(=O)c2ccccc12,0.0
+O=C1NC(=O)[C@@H](c2cc(Cl)ccc2S(=O)(=O)Cc2ccc(Cl)cc2)N1,0.0
+CN1C(=O)c2ccc(F)cc2[C@@]2(CC([O-])=NC2=O)C1=O,0.0
+O=C([O-])Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2ccc(-c3ccccc3)cc21,0.0
+O=C([O-])C[C@@H](Cc1cccc2ccccc12)N1C(=O)c2ccc(C(=O)[O-])cc2C1=O,0.0
+O=C([O-])c1ccc2c(c1)C(=O)N([C@H](Cc1cccc3ccccc13)C(=O)[O-])C2=O,0.0
+O=C([O-])c1ccc2c(c1)C(=O)N([C@H](Cc1c[nH]c3ccccc13)C(=O)[O-])C2=O,0.0
+O=C([O-])c1ccc2c(c1)C(=O)N([C@@H](Cc1ccc(O)cc1)C(=O)[O-])C2=O,0.0
+O=C([O-])c1ccc2c(c1)C(=O)N([C@H](Cc1ccc(O)cc1)C(=O)[O-])C2=O,0.0
+O=C([O-])[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O,0.0
+O=C([O-])c1ccc2c(c1)C(=O)N([C@H](Cc1ccccc1)C(=O)[O-])C2=O,0.0
+CC(C)C[C@H](C(=O)[O-])N1C(=O)c2ccc(C(=O)[O-])cc2C1=O,0.0
+Cc1ccc(S(=O)(=O)Nc2cc(C(=O)[O-])c(C)s2)cc1,0.0
+O=C([O-])c1ccccc1S(=O)(=O)Nc1ccc(Cl)cc1,0.0
+O=C([O-])c1ccc([N-]S(=O)(=O)c2ccsc2C(=O)[O-])cc1Cl,0.0
+O=C([O-])c1ccc([N-]S(=O)(=O)c2ccsc2C(=O)[O-])cc1,0.0
+O=C([O-])c1ccccc1C(=O)Nc1ccc(Cl)cc1,0.0
+O=C([O-])c1sccc1S(=O)(=O)[N-]c1ccc(Cl)cc1,0.0
+CSCC[C@H](C(=O)[O-])N1C(=O)c2ccc(C(=O)[O-])cc2C1=O,0.0
+O=C([O-])c1ccc(NS(=O)(=O)c2ccsc2C(=O)[O-])c(O)c1,0.0
+O=C([O-])c1sccc1S(=O)(=O)[N-]c1ccc(Cl)c(Cl)c1,0.0
+O=C([O-])c1sccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1,0.0
+O=C([O-])c1sccc1S(=O)(=O)[N-]c1ccc(Br)cc1,0.0
+C[C@H](O)[C@H](C(=O)[O-])N1C(=O)c2ccccc2C1=O,0.0
+NS(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccsc2C(=O)[O-])cc1,0.0
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+O=C([O-])c1sccc1S(=O)(=O)[N-]c1cccc([N+](=O)[O-])c1,0.0
+O=C([O-])[C@H]1CC(=O)N(c2ccccc2O)C1,0.0
+O=C([O-])CCSc1nc2ccccc2s1,0.0
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+C[C@]12CCC(=O)C[C@@H]1C[C@H](CCCCCCCC(=O)N1CCCCC1)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,0.0
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+O=C(C[C@H](Nc1ccc([N+](=O)[O-])cc1)c1cccc(F)c1)c1ccc(N2CCOCC2)cc1,0.0
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+O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)OCCN3CC1CC1,0.0
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+O=c1cc(-c2ccccc2)c2ccc(O)cc2o1,0.0
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+C=C(Br)COc1ccc2c3c(c(=O)oc2c1C)CCCC3,0.0
+Cc1c(C)c2ccc(OCc3ccccn3)cc2oc1=O,0.0
+O=C(NC1CCCCC1)c1cc2ccccc2oc1=O,0.0
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+C[N@H+](CCc1ccccc1)Cc1cc2ccccc2[nH]1,0.0
+Cc1nnc(COc2ccc3c(C)c(C)c(=O)oc3c2)o1,0.0
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+COc1cccc(-c2csc(NN=C3CCCCCC3)n2)c1,0.0
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+O=C(/N=c1/[nH]cc(-c2ccc(F)cc2)[nH]1)c1ccc2c(c1)Nc1ccccc1NC2=O,0.0
+O=C(/N=c1/[nH]c2ccc(F)cc2[nH]1)c1ccc2c(c1)Nc1ccccc1NC2=O,0.0
+C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CC2)cc2c1CCCCO2)c1ccccc1,0.0
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+CCc1coc2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C[NH2+]Cc3cccc(C(F)(F)F)c3)cc12,0.0
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+CCn1cnc2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C[NH2+]Cc3cccc(C(F)(F)F)c3)cc21,0.0
+CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cccc([C@@H]3CCCC3=O)c2)CCCCC1,0.0
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+CCn1nnc2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C[NH2+]Cc3cccc(C(F)(F)F)c3)cc21,0.0
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+C[C@@H](NC(=O)c1cc2c(c(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C[NH2+]C3CC3)c1)CCCO2)c1ccccc1,0.0
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+CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+][C@@]1(c2cccc(C(C)(C)C)c2)CC/C(=N/O)NC1,0.0
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+O=C(Nc1cccc(-c2ccnc3cc(-c4ccncc4)nn23)c1)c1cccc(C(F)(F)F)c1,0.0
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+O=C(Nc1cccc(-c2ccnc3cc(-c4ccncc4)nn23)c1)Nc1cccc(C(F)(F)F)c1,0.0
+Cc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1,0.0
+CCn1cc(-c2ccnc3[nH]ccc23)c(-c2cccc(NC(=O)NCc3ccccc3)c2)n1,0.0
+CNc1nccc(-c2[nH]c(C3CC3)[nH+]c2-c2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)n1,0.0
+O=C(Nc1ccc2c(c1)CCC2)Nc1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1,0.0
+O=C(Nc1cccc(-c2ccnc3cc(N4CCOCC4)nn23)c1)c1cccc(C(F)(F)F)c1,0.0
+O=C(NCc1ccccc1)Nc1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1,0.0
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+CCn1cc(-c2ccnc3[nH]ccc23)c(-c2cccc(NC(=O)Nc3ccc(OCc4ccccc4)cc3)c2)n1,0.0
+CCn1cc(-c2ccnc3[nH]ccc23)c(-c2cccc(NC(=O)Nc3cccc(OC)c3)c2)n1,0.0
+O=C(Nc1cccc(-c2ccnc3cc(-c4ccnc(NCC[NH+]5CCCC5)c4)nn23)c1)c1cccc(C(F)(F)F)c1,0.0
+CNc1nccc(-c2[nH]c(C3CC3)[nH+]c2-c2cccc(NC(=O)Cc3ccc(Cl)cc3)c2)n1,0.0
+O=C(Nc1cccc(-c2ccnc3cc(-c4cc[nH+]c(NCCCc5[nH]cc[nH+]5)c4)nn23)c1)c1cccc(C(F)(F)F)c1,0.0
+O=C(Nc1cccc(-c2ncnc3cc(-c4ccncc4)sc23)c1)c1cccc(C(F)(F)F)c1,0.0
+O=C(Nc1cccc(-c2ccnc3cc(-c4cc[nH+]c(NCCN5CCOCC5)c4)nn23)c1)c1cccc(C(F)(F)F)c1,0.0
+Cn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccc3c(cnn3C)c2)n1,0.0
+O=C(Nc1cccc(-c2ccnc3cc(-c4cc[nH+]c(NCCC[NH+]5CCCC5)c4)nn23)c1)c1cccc(C(F)(F)F)c1,0.0
+O=C(Nc1ccc2c(c1)OC(F)(F)O2)c1ccccc1NCc1cc[nH+]c(NCCc2c[nH]c[nH+]2)c1,0.0
+Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1ncccc1-c1ccncn1,0.0
+O=C(Nc1ccccc1)Nc1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1,0.0
+O=C(Nc1ccc2c(c1)OC(F)(F)O2)c1ccccc1NCc1ccnc(C2=[NH+]CCN2)c1,0.0
+O=C(NC1CC1)c1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1,0.0
+COC(=O)c1cnn2c(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccnc12,0.0
+Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1,0.0
+Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21,0.0
+CCn1cc(-c2ccnc3[nH]ccc23)c(-c2cccc(NC(=O)NC3CCCCC3)c2)n1,0.0
+O=C(Nc1ccc2c(c1)OC(F)(F)C(F)(F)O2)c1ccccc1NCc1ccncc1,0.0
+CCn1cc(-c2ccnc3[nH]ccc23)c(-c2cccc(NC(=S)Nc3ccccc3)c2)n1,0.0
+Cn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2cccnc2)n1,0.0
+Cn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)n1,0.0
+CC(=O)Nc1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1,0.0
+CC(=O)Nc1cccc(-c2cncc(Nc3ccc4c(c3)C(=O)OC4)n2)c1,0.0
+CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)cc2)ccn1,0.0
+CNC(=O)Nc1ccc(CNc2c(C(=O)Nc3ccc4c(c3)OC(F)(F)C(F)(F)O4)cnn2C)cn1,0.0
+O=C(Nc1cccc(-c2ccnc3c(-c4cnc(N5CCOCC5)nc4)cnn23)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
+O=C(Nc1cccc(-c2ccnc3c(-c4coc(C[NH+]5CCCC5)c4)cnn23)c1)c1cccc(C(F)(F)F)c1,0.0
+CNc1nccc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)n1,0.0
+CC[NH+]1CCN(Cc2cc(-c3cnn4c(-c5cccc(NC(=O)c6cccc(C(F)(F)F)c6)c5)ccnc34)co2)CC1,0.0
+C[C@H](CCC(=O)NCCc1ccc(S(N)(=O)=O)cc1)[C@H]1CC[C@H]2[C@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,0.0
+NS(=O)(=O)c1ccc(C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@H](Cc2ccc3ccccc3c2)C(=O)[O-])cc1,0.0
+C[C@H](CCC(=O)NCCc1ccc(S(N)(=O)=O)cc1)[C@H]1CC[C@H]2[C@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C,0.0
+C[C@H](CCC(=O)Nc1ccc2nc(S(N)(=O)=O)sc2c1)[C@H]1CC[C@H]2[C@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,0.0
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+CC(C)(c1cc(-c2cccc(-c3cccc(S(C)(=O)=O)c3)c2)c2ncccc2c1)S(C)(=O)=O,0.0
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+CC(C)(c1cc(-c2cccc(-c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1)S(C)(=O)=O,0.0
+Cc1ccc(OC(=O)N(CC(=O)[O-])Cc2cccc(OCc3nc(-c4cccc(Cl)c4)oc3C)c2)cc1,0.0
+C[C@@H](Oc1cc(-n2cnc3cc(-c4ccncc4)ccc32)sc1C(N)=O)c1ccccc1Cl,0.0
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+C[C@@H](Oc1cc(-n2cnc3cc(-c4cc[nH+]c(NCCO)c4)ccc32)sc1C(N)=O)c1ccccc1Cl,0.0
+C[C@@H](Oc1cc(-n2cnc3cc(-c4cnn(C)c4)ccc32)sc1C(N)=O)c1ccccc1Cl,0.0
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+O=C(CCc1ccc2c(ccc3[nH]ncc32)c1)Nc1ccccc1C(=O)[O-],0.0
+C[C@@H](Oc1cc(-n2cnc3cc(-c4cnn(CCN5CC[NH+](C)CC5)c4)ccc32)sc1C(N)=O)c1ccccc1Cl,0.0
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+C[C@@H](Oc1cc(-n2cnc3cc(-c4cnn(CCC[NH+](C)C)c4)ccc32)sc1C(N)=O)c1ccccc1Cl,0.0
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+CCc1oc2ccccc2c1C(=O)c1cc(C)c(O)c(C)c1,0.0
+O=C(CCc1ccc(-c2ccc(O)cc2Cl)cc1)Nc1ccccc1C(=O)[O-],0.0
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+C[C@@H](Oc1cc(-n2cnc3cc(-c4ccncc4)ccc32)sc1C(N)=O)c1ccccc1Cl,0.0
+Cc1n[nH]c2ncc(-c3cc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)nc12,0.0
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+CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCN4CCOCC4)cc3)ncc2c1=O,0.0
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+CCc1ccc(-n2cc(C(=O)NOC)c(=O)c3cnc(Nc4ccc([C@H]5CC[N@H+](C)CC5)cc4)nc32)cc1,0.0
+CC[N@@H+]1CCC[C@@](O)(c2cccc(Nc3ncc4c(=O)c(C(=O)NOC)cn(-c5cnc6c(c5)CCC6)c4n3)c2)C1,0.0
+C[NH+]1CCN(c2ccc(Nc3ncc4c(=O)c(C(N)=O)cn(C5CCCCC5)c4n3)cc2)CC1,0.0
+Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21,0.0
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+COc1cc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(C(N)=O)s3)c2cc1OC,0.0
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+CCONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCN4CC[NH+](C)CC4)cc3)ncc2c1=O,0.0
+Cc1ccc(NC(=O)c2ccc(CN3CC[NH+](C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,0.0
+Cc1ccc(Nc2nc(N(C)c3ccc4c(C)n(C)nc4c3)cc[nH+]2)cc1S(N)(=O)=O,0.0
+C[NH+]1CCN(c2ccc(Nc3ncc4c(=O)c(C(N)=O)cn(C5CCCC5)c4n3)cc2)CC1,0.0
+C[NH+]1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccccc5)c4)n[nH]c2-3)CC1,0.0
+Nc1ncc(-c2ccc(C(=O)N3CCC[C@H]3C[NH+]3CCCC3)cc2)nc1NCc1c(Cl)cccc1Cl,0.0
+CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(OC)nc3)ncc2c1=O,0.0
+CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1,0.0
+NC(=O)c1c[nH+]c2cc(-c3ccncc3)ccc2c1Nc1n[nH]c2ccccc12,0.0
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+CONC(=O)c1cn(C2CCCCC2)c2nc(Nc3ccc(CC[NH+]4CCCC4)cc3)ncc2c1=O,0.0
+CC[NH+]1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1,0.0
+O=C(Nc1cccc(C(F)(F)F)c1)c1ccccc1NCc1ccncc1,0.0
+CNC(=O)c1cn(Cc2ccccc2)c2nc(Nc3ccc(N4CC[NH+](C)CC4)cc3)ncc2c1=O,0.0
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+Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)c1cccnc1,0.0
+[NH3+]Cc1ccc(CN(Cc2nc3ccccc3[nH]2)[C@@H]2CCCc3cccnc32)cc1,0.0
+[NH3+]Cc1ccccc1CN(Cc1nc2ccccc2[nH]1)[C@@H]1CCCc2cccnc21,0.0
+[NH3+]C/C=C\CN(Cc1nc2ccccc2[nH]1)[C@@H]1CCCc2cccnc21,0.0
+CC(C)[N@@H+]1CCC[C@H](Cn2c(CN(C)[C@H]3CCCc4cccnc43)nc3ccccc32)C1,0.0
+CN(Cc1[nH+]cc2ccccc2c1CCC[NH+](C)C)[C@H]1CCCc2cccnc21,0.0
+[NH3+]C/C=C/CN(Cc1nc2ccccc2[nH]1)[C@@H]1CCCc2cccnc21,0.0
+[NH3+]CCCN(Cc1nc2ccccc2[nH]1)[C@@H]1CCCc2cccnc21,0.0
+CN(Cc1nc2ccccc2n1CCC[NH3+])[C@@H]1CCCc2cccnc21,0.0
+[NH3+]CCCCN(Cc1nc2ccccc2[nH]1)[C@@H]1CCCc2cccnc21,0.0
+N#CCCCCN(Cc1nc2ccccc2[nH]1)[C@@H]1CCCc2cccnc21,0.0
+c1ccc(C[NH2+]Cc2ccc(CN3CCC[NH2+]CCNCCC[NH2+]CC3)cc2)nc1,0.0
+CN(Cc1nc2ccccc2n1[C@H]1CC[N@H+](C)CC1)[C@@H]1CCCc2cccnc21,0.0
+c1ccc(C[NH2+]Cc2ccc(CN(Cc3nc4ccccc4[nH]3)[C@@H]3CCCc4cccnc43)cc2)nc1,0.0
+[NH3+]CCCCCN(Cc1nc2ccccc2[nH]1)[C@@H]1CCCc2cccnc21,0.0
+C[NH+](C)CCCCN(Cc1nc2ccccc2[nH]1)[C@@H]1CCCc2cccnc21,0.0
+CN(/C(=[NH+]/C1CCCCC1)SCc1csc2[n+]1CCN2)C1CCCCC1,0.0
+CC(C)(C)[C@H]1CC[C@H](N/C(=[NH+]/C2CCCCC2)SCc2csc3[n+]2CCN3)CC1,0.0
+C[NH2+]CCCCN(Cc1nc2ccccc2[nH]1)[C@@H]1CCCc2cccnc21,0.0
+[NH3+]CCCCCCN(Cc1nc2ccccc2[nH]1)[C@@H]1CCCc2cccnc21,0.0
+Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O,0.0
+c1cc(C[N@@H+]2CCCNCC[NH2+]CCCNCC2)ccc1CN1CCC[NH2+]CCNCCCNCC1,0.0
+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(NC1CCCCC1)=[NH+]\C1CCCCC1)CCCN2,0.0
+c1sc2[n+](c1CS/C(NC1CCCC1)=[NH+]\C1CCCCC1)CCN2,0.0
+c1sc2[n+](c1CS/C(NC1CCCC1)=[NH+]\C1CCCC1)CCN2,0.0
+c1sc2[n+](c1CS/C(NC1CCCCCC1)=[NH+]\C1CCCCCC1)CCN2,0.0
+CCCCCCN/C(=[NH+]/C1CCCCC1)SCc1csc2[n+]1CCN2,0.0
+CC1(C)C[n+]2c(CS/C(NC3CCCCCC3)=[NH+]\C3CCCCCC3)csc2N1,0.0
+c1sc2[n+](c1CS/C(NC1CCCCCC1)=[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
+c1sc2[n+](c1CS/C(N[C@]13C[C@H]4C[C@H](C[C@H](C4)C1)C3)=[NH+]\C1CCCCC1)CCN2,0.0
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+O=C(C[C@H]1Sc2ccccc2N(CC(=O)Nc2cc(F)ccc2F)C1=O)NO,0.0
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+O=C(C[C@H]1Sc2ccccc2N(CCC2OCCO2)C1=O)NO,0.0
+O=C(CN1Cc2c(Br)cccc2NS1(=O)=O)NO,0.0
+O=C(CN1Cc2c(Br)cccc2NC1=O)NO,0.0
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+CCCC[C@H](CN(O)C=O)C(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1,0.0
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+CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)c1cc2ccccc2o1,0.0
+CCCC[C@H](CN(O)C=O)C(=O)N1CCC[C@H]1c1nc2ccccc2o1,0.0
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+C[C@@H]1c2nc(C(F)(F)F)n(C)c2CCN1C(=O)C[C@H]([NH3+])Cc1cc(F)c(F)cc1F,0.0
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+[NH3+][C@@H](CCN1CCC[C@H]1c1nc(-c2ccccc2)co1)Cc1ccccc1F,0.0
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+[NH3+][C@@H](CC(=O)N1CCC[C@H]1CNc1nccc(C(F)(F)F)n1)Cc1cc(F)c(F)cc1F,0.0
+CC#CCn1c(C(=O)NCc2[nH+]c(C)cc3ccccc23)cnc1N1CCC[C@@H]([NH3+])C1,0.0
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+O=C(NCCCC[NH+]1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1)c1ccc2ccccc2c1,0.0
+O=C(NCCCC[N@@H+]1CCC2=C(CCc3ccccc32)C1)c1ccc2ccccc2c1,0.0
+O=C(CCCN1CCc2c(c3cc(F)ccc3n2-c2ccc(F)cc2)C1)c1ccc(F)cc1,0.0
+O=C(NCCCCCC[N@@H+]1CCc2c(c3cc(F)ccc3n2-c2ccc(F)cc2)C1)c1ccccc1,0.0
+Nc1ccc2c(c1)-c1c(cccc1C(=O)NCCCC[NH+]1CCN(c3cccc(Cl)c3Cl)CC1)C2,0.0
+O=C1c2ccccc2C(=O)N1CCCC[NH+]1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1,0.0
+O=C(CCC[N@@H+]1CC[C@@H]2[C@@H](C1)c1cc(F)ccc1N2c1ccc(F)cc1)c1ccc(F)cc1,0.0
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+O=C(NCCCC[NH+]1CCN(c2cccc(Cl)c2Cl)CC1)C1c2ccccc2-c2ccccc21,0.0
+O=C(NCCCC[NH+]1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1)c1ccc2ccccc2c1,0.0
+Fc1ccc(C(CCC[N@H+]2CC[C@H](c3noc4cc(F)ccc43)CC2)c2ccc(F)cc2)cc1,0.0
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+O=C(NCCCC[NH+]1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2c(c1)-c1ccccc1C2,0.0
+O=C(NCCCCC[NH+]1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc2c1-c1ccccc1C2=O,0.0
+O=C1CNC(=O)N1CCCCCC[N@H+]1CCc2c(n(-c3ccc(F)cc3)c3ccc(F)cc23)C1,0.0
+O=c1[nH]c2ccccc2n1[C@H]1CC[N@H+](CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,0.0
+O=C1CNC(=O)N1CCCCCC[N@H+]1CC[C@@H]2c3cc(F)ccc3N(c3ccc(F)cc3)[C@H]2C1,0.0
+COc1ccccc1[C@H](c1ccccc1)N1CC[NH+](CCCCNC(=O)c2cc3ccccc3s2)CC1,0.0
+O=C1CNC(=O)N1CCC[N@H+]1CC[C@@H]2c3cc(F)ccc3N(c3ccc(F)cc3)[C@H]2C1,0.0
+O=C(NCCCC[NH+]1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc2c1-c1ccccc1C2=O,0.0
+O=c1c(CO)coc2cc(OCCC[N@H+]3CC[C@H](c4noc5cc(F)ccc54)CC3)ccc12,0.0
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+O=S(=O)(N[C@H]1CC[C@H](CC[N@H+]2CC[C@H](Cc3cccc(C(F)(F)F)c3)CC2)CC1)c1cc2ccccc2s1,0.0
+Cc1[nH]c2ccccc2c1CCC[N@H+]1CC[C@H](c2noc3cc(F)ccc32)CC1,0.0
+O=C1COc2ccc(S(=O)(=O)N[C@H]3CC[C@H](CC[N@H+]4CC[C@H](Oc5cccc(C(F)(F)F)c5)CC4)CC3)cc2N1,0.0
+COc1ccccc1N1CC[NH+](CCCCN2C(=O)c3cccc4cccc(c34)C2=O)CC1,0.0
+O=C1CNC(=O)N1CCCC[N@H+]1CC[C@@H]2c3cc(F)ccc3N(c3ccc(F)cc3)[C@H]2C1,0.0
+C[N@@H+]1CCc2cc(-c3ccc(O)cc3)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3,0.0
+Fc1ccc2c(CCC[N@H+]3CC[C@H](c4noc5cc(F)ccc54)CC3)noc2c1,0.0
+C[N@@H+]1CCc2cc(-c3cccc4c3oc3ccccc34)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3,0.0
+O=C1CNC(=O)N1CC[N@H+]1CC[C@@H]2c3cc(F)ccc3N(c3ccc(F)cc3)[C@H]2C1,0.0
+N#Cc1cc(N2CC[NH+](CC[C@H]3CC[C@H](NS(=O)(=O)c4ccc5c(c4)CCC(=O)N5)CC3)CC2)cc(C(F)(F)F)c1,0.0
+O=C1c2ccccc2C(=O)N1CCCC[N@@H+]1CC[C@@H]2[C@H](C1)c1cc(F)ccc1N2c1ccc(F)cc1,0.0
+CCN(Cc1cccc2ccccc12)c1ccc2[nH+]c(N)nc(N)c2c1,0.0
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+Nc1nc(N)c2nc(CCc3cccc4ccccc34)cnc2n1,0.0
+Cc1c(CCc2cccc3ccccc23)cnc2[nH+]c(N)nc(N)c12,0.0
+CN(Cc1ccc2[nH+]c(N)nc(N)c2n1)c1ccc2ccccc2c1,0.0
+Nc1nc(N)c2cc(NCc3cccc4ccccc34)cnc2[nH+]1,0.0
+Nc1nc(N)c2nc(CSc3cccc4ccccc34)ccc2[nH+]1,0.0
+CCN(Cc1ccc2ccccc2c1)c1ccc2[nH+]c(N)nc(N)c2c1,0.0
+Nc1nc(N)c2nc(CSc3ccc4ccccc4c3)ccc2[nH+]1,0.0
+CC1(C)[NH+]=C(N)N=C(N)N1c1cccc(COc2cccc(-c3ccccc3)c2)c1,0.0
+Cc1c(CNc2ccc3ccc4cccc5ccc2c3c45)cnc2[nH+]c(N)nc(N)c12,0.0
+COC(=O)c1ccc(COc2cc(NCc3ccc4[nH+]c(N)nc(N)c4c3)ccc2OC)cc1,0.0
+CCc1c(Sc2ccc3ccccc3c2)[nH]c2[nH+]c(N)nc(N)c12,0.0
+Cc1c(CNc2ccc3c(c2)Cc2ccccc2-3)cnc2[nH+]c(N)nc(N)c12,0.0
+Cc1c(CNc2ccc3c4c(cccc24)-c2ccccc2-3)cnc2[nH+]c(N)nc(N)c12,0.0
+Cc1c(CNc2ccc3ccccc3c2)cnc2[nH+]c(N)nc(N)c12,0.0
+Nc1nc(N)c2c(CSc3cccc4ccccc34)coc2[nH+]1,0.0
+CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CNC(=O)c2ccc(Cl)cc2)C(=O)[O-])cc1,0.0
+Nc1nc(N)c2c(CCc3ccccc3)cccc2[nH+]1,0.0
+CN(Cc1cccc2c1CCCC2)c1ccc2[nH+]c(N)nc(N)c2c1,0.0
+COc1ccc(-c2ccccc2)cc1NNCc1cnc2[nH+]c(N)nc(N)c2c1C,0.0
+CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCNC(=O)c2ccc(Cl)cc2)C(=O)[O-])cc1,0.0
+Nc1nc(N)c2nc(CN3c4ccccc4Sc4ccccc43)cnc2n1,0.0
+CC1(C)[NH+]=C(N)N=C(N)N1c1cccc(OCCCCOc2cccc(C(F)(F)F)c2)c1,0.0
+Cc1c(C[NH2+]C2c3ccccc3-c3ccccc32)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
+CC1(C)[NH+]=C(N)N=C(N)N1c1cccc(COc2cccc3ccccc23)c1,0.0
+CC1(C)[NH+]=C(N)N=C(N)N1c1cccc(COc2ccc3ccccc3c2)c1,0.0
+Cc1c(CNc2cnc3ccccc3c2)cnc2[nH+]c(N)nc(N)c12,0.0
+COc1ccc(-c2ccccc2)cc1NCc1cnc2[nH+]c(N)nc(N)c2c1C,0.0
+Cc1c(CNc2cccc3cnccc23)cnc2[nH+]c(N)nc(N)c12,0.0
+COc1ccc(OCc2ccccc2)c(Cc2cnc3nc(N)nc(N)c3c2C)c1,0.0
+CC1(C)[NH+]=C(N)N=C(N)N1c1cccc(OCCOc2cccc(C(F)(F)F)c2)c1,0.0
+O=C(Oc1ccc2ccccc2c1)c1cc(NCc2cc(O)ccc2O)ccc1O,0.0
+O=C(Oc1cccc2ccccc12)c1cc(NCc2cc(O)ccc2O)ccc1O,0.0
+O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(NCc4cccc(Oc5ccccc5)c4)c3s2)C1)N1CCOCC1,0.0
+Clc1cccc(Nc2ncnc3[nH]c(-c4ccccc4)c(-c4ccccc4)c23)c1,0.0
+Nc1nc(Nc2cccc(Br)c2)c2cc(CCc3ccccc3)[nH]c2n1,0.0
+O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(Cc5ccccc5)cc4)c3s2)C1)N1CCOCC1,0.0
+O=C(Nc1cccc(Nc2cc(Nc3cccc(C(F)(F)F)c3)ncn2)c1)C1CC1,0.0
+Brc1cccc(Nc2ncnc3cc4ccccc4cc23)c1,0.0
+O=C(NOCc1ccccc1)c1cc(NCc2cc(O)ccc2O)ccc1O,0.0
+Nc1ncnc2c1c(-c1ccccc1)nn2-c1ccccc1,0.0
+O=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3cccc(N4CCOCC4)c3)n2)c1,0.0
+CC(=O)Nc1cccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1,0.0
+NC(=O)C[N@@H+]1CC[C@@H](n2cc(-c3cccc(O)c3)c3c(N)ncnc32)C1,0.0
+Clc1cccc(Nc2ncnc3[nH]c4ccccc4c23)c1,0.0
+C[N@H+]1CC[C@H](Oc2cccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c23)CC1,0.0
+Nc1ncnc(Nc2ccc3c(cnn3Cc3cccc(F)c3)c2)c1/C=N/OCc1ccccc1,0.0
+COc1cc2ncc(C#N)c(N[C@@H]3C[C@H]3c3ccccc3)c2cc1OCCCc1cccnc1,0.0
+[NH3+]C1CCN(Cc2ccn3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c23)CC1,0.0
+Nc1ncnc(Nc2ccc(OCc3ccccc3)c(Cl)c2)c1C(=O)Nc1ccccc1,0.0
+C=CC(=O)Nc1ccc2ncnc(Nc3ccc(Oc4ccccc4)cc3)c2c1,0.0
+Nc1ncnc2c1ncn2[C@H]1O[C@H](COC(=O)c2ccc(S(=O)(=O)Oc3ccc(/C=C/[N+](=O)[O-])cc3)cc2)[C@@H](O)[C@H]1O,0.0
+C=CC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1,0.0
+O=c1c(-c2cccc(Cl)c2)coc2cc(O)cc(O)c12,0.0
+Fc1cccc(COc2ccc(Nc3ncnn4ccc(CN5CCC[NH2+]CC5)c34)cc2Cl)c1,0.0
+NC(=O)[C@H]1CC[N@H+](Cc2ccc(-c3cc4ncnc(Nc5ccc6[nH]ccc6c5)c4s3)cc2)CC1,0.0
+NS(=O)(=O)c1ccc(Nc2nc3ncnc(Nc4cccc(Cl)c4)c3s2)cc1,0.0
+O=[S@]1CC[N@@H+](Cc2ccc(-c3ccc4ncnc(Nc5ccc(OCc6ccccc6)c(Cl)c5)c4c3)o2)CC1,0.0
+Fc1ccc(Nc2ncnc3ccc(C#Cc4ccccc4)cc23)cc1Cl,0.0
+Nc1ncnc2c1c(-c1ccccc1)cn2[C@@H](CO)Cc1ccccc1,0.0
+Cc1c(-c2ccccc2)[nH]c2ncnc(Nc3cccc(Cl)c3)c12,0.0
+Clc1cccc(Nc2ncnc3[nH]c4c(c23)CCCC4)c1,0.0
+Brc1cccc(Nc2ncnc3ccc(N/N=[NH+]\Cc4ccccn4)cc23)c1,0.0
+[NH3+]CCCn1ccc2c(-c3ccnc(Nc4cccc(OC(F)(F)C(F)F)c4)n3)cccc21,0.0
+O=C(OCCc1ccccc1)c1cc(NCc2cc(O)ccc2O)ccc1O,0.0
+O=C(Cn1sc2ccccc2c1=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1,0.0
+COc1cc2ncc(C#N)c(N[C@@H]3C[C@H]3c3ccccc3)c2cc1OCc1ccccc1,0.0
+O=C(/C=C/c1ccccc1)Cc1cc2c(Nc3cccc(Br)c3)ncnc2cn1,0.0
+O=C(c1ccc(-c2ccccc2)cc1)c1oc2cc(O)ccc2c1-c1cccc2ccccc12,0.0
+O=C(c1ccccc1Cl)c1oc2cc(O)ccc2c1-c1ccccc1,0.0
+Oc1ccc2c(c1)Cc1sc3cc(O)ccc3c1[C@@H]2c1ccc([C@@H](O)CC[NH+]2CCCCC2)cc1,0.0
+Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCC[NH+]3CCCCCC3)cc2)c2ccc(O)cc12,0.0
+Cc1cc(-c2cc(-c3ccccc3)cc(N(C)Cc3ccccc3)[nH+]2)ccc1O,0.0
+O=C(c1ccc2c(c1)OCCO2)c1oc2cc(O)ccc2c1-c1cccc2ccccc12,0.0
+O=C(c1ccccc1Cl)c1oc2cc(O)ccc2c1-c1cccc2ccccc12,0.0
+Oc1ccc(C2=C(Cc3ccccc3)c3ccc(O)cc3C2)cc1,0.0
+O=C1C[C@@H](c2ccc(O)cc2)Oc2c(Cc3ccccc3)c(O)cc(O)c21,0.0
+Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCC[NH+]3CCCCC3)cc2)c2ccc(O)cc12,0.0
+Oc1ccc(-c2ccc3cc(O)ccc3c2Cc2ccc(OCC[NH+]3CCCCC3)cc2)cc1,0.0
+Oc1ccc2c(-c3cccc4c(O)cccc34)noc2c1,0.0
+C[N@H+]1CC[C@H](c2ccc([C@@H]3c4ccc(O)cc4CCN3c3cccc(O)c3)cc2)CC1,0.0
+Oc1ccc(-c2c(-c3ccccc3)[nH]c3ccccc23)cc1,0.0
+O=c1c(-c2ccc(O)cc2)c(Oc2ccc(OCC[NH+]3CCCCC3)cc2)oc2cc(O)ccc12,0.0
+Oc1cccc(N2CCc3cc(O)ccc3[C@@H]2c2ccc(N3CC[NH+](C4CCCCC4)CC3)cc2)c1,0.0
+Cc1cc(-c2cc(-c3ccccc3)cc(N(C)CCc3ccccc3)[nH+]2)ccc1O,0.0
+Oc1cccc(N2CCc3cc(O)ccc3[C@@H]2c2ccc(N3CC[NH+](C4CCCC4)CC3)cc2)c1,0.0
+CC1=C2c3ccc4n[nH]nc4c3C[C@]2(Cc2ccc(F)cc2)CCC1=O,0.0
+O=C(c1ccc(OCC[NH+]2CCCCC2)cc1)c1c(Cc2ccc(O)cc2)sc2cc(O)ccc12,0.0
+Oc1ccc(-c2cccc(-c3ccc(O)cc3)c2)cc1,0.0
+C[C@]1(c2ccc(OCC[NH+]3CCCCC3)cc2)c2ccc(O)cc2CCN1c1cccc(O)c1,0.0
+Oc1ccc([C@H]2C[N@H+](Cc3ccccc3)Cc3cc(O)ccc32)cc1,0.0
+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=c1c(-c2ccc(O)cc2)c(Sc2ccc(OCC[NH+]3CCCCC3)cc2)oc2cc(O)ccc12,0.0
+Oc1ccc(-c2nn(C3CCCCC3)c3c(Cl)cccc23)cc1,0.0
+O=C(/C=C/c1ccc(N2CCc3cc(O)ccc3[C@H]2c2ccccc2)cc1)N1CCOCC1,0.0
+C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c(-c2ccccc2)[nH]c2ccccc12,0.0
+Oc1ccc2nc(-c3ccc(O)c(F)c3)cc(-c3ccccc3)c2c1,0.0
+NC(=O)c1ccc(C2=C(c3ccc(O)cc3)Cc3cc(O)ccc32)cc1,0.0
+O=C(c1ccccc1Cl)c1oc2cc(O)ccc2c1-c1ccccc1,0.0
+Oc1ccc2c(ccc3c4ccccc4ccc23)c1O,0.0
+Oc1ccc2c(c1)Cc1sc3cc(O)ccc3c1[C@@H]2c1ccc([C@@H](O)CC[NH+]2CCCCC2)cc1,0.0
+Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCC[NH+]3CCCCCC3)cc2)c2ccc(O)cc12,0.0
+CC1=C2c3ccc4[nH]ncc4c3C[C@]2(Cc2ccccc2F)CCC1=O,0.0
+O=C(c1ccccc1Cl)c1oc2cc(O)ccc2c1-c1cccc2ccccc12,0.0
+CC[C@]12CCC(=O)C(c3ccc(O)cc3)=C1c1ccc3n[nH]nc3c1C2,0.0
+Oc1ccc(C2=C(Cc3ccccc3)c3ccc(O)cc3C2)cc1,0.0
+Oc1ccc(-c2nc3cc(O)cc(-c4ccccc4)c3o2)cc1,0.0
+O=C1CC[C@]2(c3ccccc3)Cc3cc(O)ccc3C2=C1c1ccco1,0.0
+Oc1ccc2c(c1)Cc1ccc3cc(O)ccc3c1[C@@H]2c1ccc(OCC[NH+]2CCCCC2)cc1,0.0
+O=C1C[C@@H](c2ccc(O)cc2)Oc2c(Cc3ccccc3)c(O)cc(O)c21,0.0
+Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCC[NH+]3CCCCC3)cc2)c2ccc(O)cc12,0.0
+Oc1ccc(-c2ccc3cc(O)ccc3c2Cc2ccc(OCC[NH+]3CCCCC3)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
+Oc1ccc2c(-c3cccc4c(O)cccc34)noc2c1,0.0
+Oc1ccc(-c2c(-c3ccccc3)[nH]c3ccccc23)cc1,0.0
+Oc1ccc2c(-c3nc4ccc(O)cc4o3)cccc2c1,0.0
+Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OC[C@H](C)[NH+]3CCCC3)cc2)c2ccc(O)cc12,0.0
+Oc1cccc(N2CCc3cc(O)ccc3[C@@H]2c2ccc(N3CC[NH+](C4CCCCC4)CC3)cc2)c1,0.0
+Cc1cc(-c2cc(-c3ccccc3)cc(N(C)CCc3ccccc3)[nH+]2)ccc1O,0.0
+O=S(=O)(c1cccc2ccccc12)N1Cc2cc(O)ccc2[C@@H](c2ccc(O)cc2)C1,0.0
+CCCN(Cc1ccccn1)c1cc(-c2ccccc2)cc(-c2ccc(O)c(C)c2)[nH+]1,0.0
+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(-c2ccc3c(-c4ccccc4)c(O)ccc3c2)cc1,0.0
+Oc1cccc(N2CCc3cc(O)ccc3[C@@H]2c2ccc(N3CC[NH+](C4CCCC4)CC3)cc2)c1,0.0
+Oc1ccc2c(c1)CC[C@@H](c1ccccc1)N2Cc1ccc(OCC[NH+]2CCCCC2)cc1,0.0
+O=C1c2ccc(O)cc2C(=O)N1c1ccc(O)c2ccccc12,0.0
+O=C(c1ccc(OCC[NH+]2CCCCC2)cc1)c1c(Cc2ccc(O)cc2)sc2cc(O)ccc12,0.0
+Oc1ccc([C@H]2C[N@H+](Cc3ccccc3)Cc3cc(O)ccc32)cc1,0.0
+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
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+NC(=O)c1cccc(Cn2c3c(c4cccc(C(=O)[O-])c42)CCCCC3)c1,0.0
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+C[C@@H](Nc1cc(-c2c(N)nn3cccnc23)ncn1)c1ccc(F)cc1,0.0
+CS(=O)(=O)[N-]c1ccc(-c2ccnc(Nc3ccc(N4CCC(O)CC4)cc3)n2)cc1,0.0
+OCCCCC1=Nc2ccccc2-c2ncnc3[nH]cc1c23,0.0
+C[C@H](Nc1cc(-c2ccoc2)nc(-n2c[nH+]c3ccncc32)n1)c1ccccc1,0.0
+COc1cc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)ccc1O,0.0
+Nc1nn2cccnc2c1-c1cc(NCc2ccccn2)ncn1,0.0
+CC[NH+]1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1,0.0
+COc1ccc(-c2cc(N[C@@H](C)c3ccccc3)nc(-n3c[nH+]c4ccncc43)n2)cc1OC,0.0
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+Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)c1c(F)cccc1F,0.0
+Nc1nn2cccnc2c1-c1cc(OCc2ccc(F)cc2)ncn1,0.0
+C[C@H](Nc1ccnc(-n2cnc3cnccc32)n1)c1ccccc1,0.0
+CONC(=O)c1cc2c(N[C@@H](C)c3ccccc3)nc(-n3c[nH+]c4ccncc43)nc2n1C,0.0
+O=c1[nH]c2cnc(-n3cnc4ccc(Cl)cc43)nc2n1C1CCOCC1,0.0
+Cc1cc(-c2cccc3nc(Nc4ccc(N5CC[NH+](C)CC5)cc4)oc23)ccc1C(=O)N1CCOCC1,0.0
+C[C@H](Nc1cc(N2CC[C@@H](O)C2)nc(-n2c[nH+]c3ccncc32)n1)c1ccccc1,0.0
+N#Cc1ccc2ncn(-c3ncc4[nH]c(=O)n([C@@H]5CCOc6c(F)cccc65)c4n3)c2c1,0.0
+C[C@H](Nc1cc(-c2cnn(C)c2)nc(-n2c[nH+]c3ccncc32)n1)c1ccccc1,0.0
+C[C@H](Nc1nc(-n2c[nH+]c3ccncc32)nc2c1cc(C(=O)NCCCn1cc[nH+]c1)n2C)c1ccccc1,0.0
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+Cc1ccc2c(c1C)CN(C(=O)N(C)C)C[C@@H]2c1cccc(O)c1,0.0
+CCNC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCCCNC(=O)c1ccccc1)c1ccccc1,0.0
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+CC(=O)C1=NN2c3cc(F)ccc3OC[C@H]2[C@@]1(CCCN1CCOCC1)c1ccccc1,0.0
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+[NH3+]CCC[C@@]1(c2ccccc2)CC(c2cc(F)ccc2F)=NN1C(=O)N1CCCC1,0.0
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+[NH3+]CCN1CCc2c([nH]c3ccc(Cl)cc23)[C@H]1c1cccc(O)c1,0.0
+CC(=O)C1=NN(c2cc(F)ccc2F)C[C@]1(CCC[N@@H+](C)Cc1cc(C)no1)c1ccccc1,0.0
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+CC(=O)C1=NN2c3cc(F)ccc3OC[C@H]2[C@@]1(CCC[NH+](C)C)c1ccccc1,0.0
+FC(F)(F)c1ccc2c(c1)[nH]c1ccccc12,0.0
+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
+CN(C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1)C1CC[NH2+]CC1,0.0
+CC(=O)C1=NN2c3cc(F)ccc3OC[C@H]2[C@@]1(CCC[NH3+])c1ccccc1,0.0
+CCNC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCCCNC(=O)c1c[nH]cn1)c1ccccc1,0.0
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+FC(F)(F)c1ccc2c(c1)[C@H]1O[C@@H](Cn3cncn3)CC[C@H]1[C@H](c1ccccc1)N2,0.0
+CC(=O)C1=NN2c3cc(Cl)ccc3OC[C@H]2[C@@]1(CCCN1CCOCC1)c1ccccc1,0.0
+CC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(C[C@H](F)C[NH3+])c1ccccc1,0.0
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+CC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCCN1CCC(F)(F)C1)c1ccccc1,0.0
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+CC(=O)C1=NN(c2cc(F)ccc2F)C[C@]1(CCC[NH+]1CCN(C(C)=O)CC1)c1ccccc1,0.0
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+C[NH+]1CCN(Cc2ccc(Nc3ncc4c(=O)c(C(N)=O)cn(-c5ccc6c(c5)CCC6)c4n3)cc2)CC1,0.0
+O=C(Nc1cccc(-c2cncc3ccccc23)c1)c1ccccc1NCc1ccncc1,0.0
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+O=C(NCc1ccccc1)Nc1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1,0.0
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+O=C([O-])c1ccc(C[N@H+]2CC[C@H](CNc3ccc(Oc4ccc(-c5ncco5)cc4)cc3)CC2)cc1,0.0
+O=C(CO)N[C@H]1CC[N@H+](Cc2ccc(Oc3nc4ccccc4s3)cc2)CC1,0.0
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+O=C([O-])c1ccc(C[N@@H+]2[C@@H]3CC[C@H]2C[C@H](Nc2ccc(Cc4ccccc4)cc2)C3)cc1,0.0
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+O=C([O-])c1ccc(C[N@@H+]2[C@@H]3CC[C@H]2C[C@H](Nc2ccc(OCc4ccccc4)cc2)C3)cc1,0.0
+O=C1OCCN1[C@H]1CC[N@H+](CCOc2ccc(Oc3nc4ccccc4s3)cc2)CC1,0.0
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+O=C(C[N@@H+]1CCCN(Cc2ccc(C(=O)[O-])cc2)CC1)Nc1ccc(Oc2ccccc2)cc1,0.0
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+C[NH+]1CCN(c2ccc(Nc3cc[nH+]c4ccc(-c5ccc(Br)cc5)cc34)cc2)CC1,0.0
+C[C@@H]1CNC(=O)c2cc3ccc(C(=O)Nc4nc(C(=O)NC5CCOCC5)cs4)cc3n21,0.0
+CN(Cc1ccccc1)C(=O)c1ccc(-c2cc(-c3cc4c([nH]3)CCNC4=O)ccn2)cc1,0.0
+Nc1ncc2c(n1)c(-c1cc(-c3cc4ccccc4s3)c3[nH]ncc3c1)cn2CCC1CC[NH2+]CC1,0.0
+O=C1NCCc2[nH]c(-c3ccnc(-c4ccc5ccccc5c4)c3)cc21,0.0
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+Cc1ccc(NC(=O)c2ccc(C(C)(C)C)s2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1,0.0
+Nc1cc2cc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)ccc2c[nH+]1,0.0
+Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]4O)cc3)nc21,0.0
+Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(Nc3ncnc4ccc([N+](=O)[O-])cc34)c2)c1,0.0
+Cc1nc(Nc2cc(-n3c(Nc4c(C)cccc4Cl)nc4ccccc43)ncn2)cc(N2CCN(CCO)CC2)n1,0.0
+Cc1cccc(Cl)c1Nc1nc2ccccc2n1-c1cc(Nc2ccc(CCN3CCOCC3)cn2)ncn1,0.0
+CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc([C@H]4CC[N@H+](CC(=O)[O-])CC4)cc3)ncc2c1=O,0.0
+Cc1cccc(C)c1-c1cc(C)c2nc(Nc3cccc(N(CC[NH+]4CCCC4)C(=O)c4ccccc4)c3)nnc2c1,0.0
+O=C1NC(=O)c2c1c1[nH]cnc1c1[nH]c3ccccc3c21,0.0
+O=C(CCc1ccccc1)n1c2cc(O)c(O)cc2c2ccc(O)c(O)c21,0.0
+Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1ncccc1-c1ccncn1,0.0
+COc1ccc(OC)c(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(N4CC[NH+](C)CC4)cc3)n2)c1,0.0
+Cc1cc(Nc2cc[nH+]c(Nc3cccc(-c4nc5ccccc5s4)c3)n2)n[nH]1,0.0
+Oc1cc2c3ccc(O)c(O)c3n(CCCc3ccccc3)c2cc1O,0.0
+Cc1cccc(C)c1-c1cc(C)c2nc(Nc3cccc(S(=O)(=O)N4CCN(C)CC4)c3)nnc2c1,0.0
+Cc1cc(Nc2nc(-c3ccccc3)nc3ccccc23)[nH]n1,0.0
+CCCO[C@@H]1CN(C)CCN1c1cccc(Nc2nnc3cc(-c4c(C)cccc4C)cc(C)c3n2)c1,0.0
+Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(C(=O)N4CC[NH2+]CC4)cc3)nc12,0.0
+Cc1noc(C)c1-c1cc(C)c2nc(Nc3ccc(OCC[NH+]4CCCC4)cc3)nnc2c1,0.0
+C[NH+]1CCN(c2cccc(-c3cnn4c(N)c(-c5ccc(NC(=O)Oc6ccccc6)cc5)cnc34)c2)CC1,0.0
+Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccnc(OCC[NH+]4CCCC4)c3)nnc2c1,0.0
+Nc1ncnc2c1c(-c1ccccc1)nn2-c1ccccc1,0.0
+CCO[C@@H]1CN(c2ccc(Nc3nnc4cc(-c5c(C)cccc5C)cc(C)c4n3)cc2)CCO1,0.0
+O=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3cccc(N4CCOCC4)c3)n2)c1,0.0
+Oc1cc2c(cc1O)[C@@H]1c3ccc(O)c(O)c3OC[C@]1(O)C2,0.0
+Cc1cccc(C)c1-c1cc(C)c2nc(Nc3cccc([N-]S(=O)(=O)CC[NH+]4CCCC4)c3)nnc2c1,0.0
+COc1ccc(C[C@H](CO)n2cc(-c3cccc(O)c3)c3c(N)ncnc32)cc1,0.0
+Cc1cc(Oc2ccnc(Nc3cccc(N4CCOCC4)c3)c2)c(-c2ccccn2)nc1C,0.0
+Cc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)n1,0.0
+Cc1cccc(-c2nc(Nc3cccc(C(N)=O)c3)c3ccccc3n2)n1,0.0
+Cc1cc(Oc2ccnc(Nc3ccc(N4CCOCC4)cc3)c2)c(-c2ccccn2)nc1C,0.0
+c1ccc(-c2n[nH]cc2-c2ccnc(-c3ccc(OCCC4CCCCC4)cc3)c2)nc1,0.0
+O=C(c1ccc(-c2cc(-c3c[nH]nc3-c3ccccn3)ccn2)cc1)N1CCOCC1,0.0
+O=C(c1ccc(-c2cc(-c3c[nH]nc3-c3ccccn3)ccn2)cc1)N1CCCC1,0.0
+Cc1cccc(-c2nc(Nc3ccc4c(cnn4C)c3)c3ccccc3n2)n1,0.0
+Cc1cccc(-c2nc(Nc3ccc4ncsc4c3)c3ccccc3n2)n1,0.0
+CN(C(=O)c1ccc(-c2cc(-c3c[nH]nc3-c3ccccn3)ccn2)cc1)C1CCOCC1,0.0
+Cc1cccc(-c2[nH]c(Cc3cccc(C(N)=O)c3)nc2-c2ccc3ncccc3c2)n1,0.0
+Cc1cc(Nc2nc(-c3cccc(C)n3)nc3ccccc23)ccn1,0.0
+Cc1cccc(-c2nn3c(c2-c2ccc4ncn(CCC[NH+]5CCCCC5)c4c2)CCC3)n1,0.0
+O=C(NC1CCOCC1)c1ccc(-c2cc(-c3c[nH]nc3-c3ccccn3)ccn2)cc1,0.0
+Cc1cccc(-c2[nH]c(Cc3cccc(C(N)=O)c3)nc2-c2ccc3nccnc3c2)n1,0.0
+C[NH+]1CCN(C(=O)COc2ccc3c(-c4c(-c5ccccn5)nn5c4CCC5)ccnc3c2)CC1,0.0
+Cc1cccc(-c2cc(Nc3ccncc3)c3ccccc3n2)n1,0.0
+C[NH+](C)Cc1ccc(Oc2ccc3c(-c4c(-c5ccccn5)nn5c4CCC5)ccnc3c2)cc1,0.0
+Cc1cccc(-c2[nH]c(CNc3cccc(C#N)c3)nc2-c2ccc3c(c2)OCO3)n1,0.0
+Clc1cccc(-c2nc(Nc3ccncc3)c3ccccc3n2)c1,0.0
+c1ccc(-c2n[nH]cc2-c2ccnc(-c3ccc(OCC[NH+]4CCCC4)cc3)c2)nc1,0.0
+Cc1cccc(-c2nc(CNc3ccc(C(N)=O)cc3)[nH]c2C2=C[C@H]3NCC=N[C@H]3C=C2)n1,0.0
+C[N@@H+]1CCC[C@@H]1CCCOc1ccc2c(-c3c(-c4ccccn4)nn4c3CCC4)ccnc2c1,0.0
+Cc1cccc(-c2[nH]c(Cc3cccc(C#N)c3)nc2-c2ccc3ncccc3c2)n1,0.0
+Cc1cccc(-c2cn(Cc3cccc(C(N)=O)c3)nc2-c2ccc3ncccc3c2)n1,0.0
+Cc1cccc(-c2nn3c(c2-c2ccc4nc[nH]c4c2)CCC3)n1,0.0
+Cc1cccc(-c2nc(Nc3ccncc3)c3ccccc3n2)n1,0.0
+c1ccc(-c2nc(Nc3ccncc3)c3ccccc3n2)cc1,0.0
+COc1cccc(Nc2cc(Oc3cc(C)c(C)nc3-c3ccccn3)ccn2)c1,0.0
+FC(F)(F)c1cccc(-c2n[nH]cc2-c2ccnc3ccccc23)c1,0.0
+Cc1cccc(-c2nn3c(c2-c2ccc4ncn(CCC[NH+]5CCCC5)c4c2)CCC3)n1,0.0
+Cn1cnc2ccc(-c3c(-c4ccccn4)nn4c3CCC4)cc21,0.0
+C[NH+]1CCN(CCCOc2ccc3c(-c4c(-c5ccccn5)nn5c4CCC5)ccnc3c2)CC1,0.0
+C[NH+]1CCN(CCOc2ccc3c(-c4c(-c5ccccn5)nn5c4CCC5)ccnc3c2)CC1,0.0
+c1ccc(Cn2cc(-c3ccnc4ccccc34)c(-c3ccccn3)n2)cc1,0.0
+Cc1cccc(-c2nn3c(c2-c2ccc4ncn(CCCN5CCOCC5)c4c2)CCC3)n1,0.0
+c1ccc(-c2nn3c(c2-c2ccc4ncn(CCC[NH+]5CCCC5)c4c2)CCC3)nc1,0.0
+Nc1nc(-c2ccccn2)c(-c2ccnc3ccccc23)s1,0.0
+Cc1cccc(-c2[nH]c(CNc3cccc(C(N)=O)c3)nc2-c2ccc3c(c2)OCO3)n1,0.0
+Cc1cccc(-c2nc(CNc3ccc(C(N)=O)cc3)[nH]c2C2=CC=C3OCO[C@H]3C2)n1,0.0
+O=C(c1cc(Oc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)ccc1O)N1CCc2ccccc2C1,0.0
+O=c1cnn(-c2cc(Cl)c(Oc3ccc(O)c(S(=O)(=O)n4ccc5ccccc54)c3)c(Cl)c2)c(=O)[nH]1,0.0
+Cc1cc(OCC(=O)[O-])cc(C)c1Cc1cc(C#Cc2ccc([N+](=O)[O-])cc2)c(O)c(C(C)C)c1,0.0
+Cc1cc(-n2ncc(=O)[nH]c2=O)cc(C)c1Oc1ccc(O)c(Cc2ccc(F)cc2)c1,0.0
+Cc1cccc(-c2nn3c(c2-c2ccnc4cc(Cl)ccc24)CCC3)n1,0.0
+Cc1cccc(-c2nn3c(c2-c2ccc(O)cc2)CCC3)n1,0.0
+CC(C)c1cc(Oc2c(Br)cc(CC(=O)N[C@@H](C(=O)[O-])c3ccccc3)cc2Br)ccc1O,0.0
+O=c1cnn(-c2cc(Cl)c(Oc3ccc(O)c(Cc4ccc(F)cc4)c3)c(Cl)c2)c(=O)[nH]1,0.0
+Cc1cc(-n2ncc(=O)[nH]c2=O)cc(Cl)c1Oc1ccc(O)c(C(=O)N2CCCCC2)c1,0.0
+Clc1ccc2c(-c3c(-c4ccccn4)nn4c3CCC4)ccnc2c1,0.0
+O=C(c1cc(Oc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)ccc1O)N1CCCCC1,0.0
+Cc1cc(NC(=O)C(=O)OCc2ccccc2)cc(C)c1Oc1ccc(O)c(C(C)C)c1,0.0
+Cc1cccc(-c2nn3c(c2-c2ccc(F)cc2)CCC3)n1,0.0
+Cc1cc(-n2ncc(=O)[nH]c2=O)cc(Cl)c1Oc1ccc(O)c(S(=O)(=O)N2CCCCC2)c1,0.0
+Cc1cc(-n2ncc(=O)[nH]c2=O)cc(C)c1Oc1ccc(O)c(S(=O)(=O)N2CCCCC2)c1,0.0
+O=c1cnn(-c2cc(Cl)c(Oc3ccc(O)c(S(=O)(=O)NC4CCC4)c3)c(Cl)c2)c(=O)[nH]1,0.0
+CC(C)c1cc(Oc2c(Br)cc(CC(=O)N[C@H](C(=O)[O-])c3ccccc3)cc2Br)ccc1O,0.0
+COc1ccc(-c2c(-c3cccc(C)n3)nn3c2CCC3)cc1,0.0
+Cc1cc(NC(=O)C(=O)[O-])cc(C)c1Oc1ccc(O)c(Cc2ccc(Cl)cc2)c1,0.0
+O=c1cnn(-c2cc(Cl)c(Oc3ccc(O)c(S(=O)(=O)Nc4ccccc4)c3)c(Cl)c2)c(=O)[nH]1,0.0
+O=c1cnn(-c2cc(Cl)c(Oc3ccc(O)c(S(=O)(=O)N4CCCCC4)c3)c(Cl)c2)c(=O)[nH]1,0.0
+O=C([O-])C(=O)Nc1cc(Cl)c(Oc2ccc(O)c(Cc3ccc(Cl)cc3)c2)c(Cl)c1,0.0
+CCOC(=O)C(=O)Nc1cc(C)c(Oc2ccc(O)c([C@@H](O)c3ccc(F)cc3)c2)c(C)c1,0.0
+O=c1cnn(-c2cc(Cl)c(Oc3ccc(O)c(S(=O)(=O)N4[C@@H]5CC[C@H]4CC4(C5)OCCO4)c3)c(Cl)c2)c(=O)[nH]1,0.0
+Cc1cc(NC(=O)C(=O)[O-])cc(C)c1Oc1ccc(O)c(C(=O)c2ccc(Cl)cc2)c1,0.0
+Cc1cc(N[C@H](Cc2ccccc2)C(=O)[O-])cc(C)c1Oc1ccc(O)c(C(C)C)c1,0.0
+Cc1cc(-n2ncc(=O)[nH]c2=O)cc(C)c1Oc1ccc(O)c(C(C)C)c1,0.0
+CC(C)c1cc(Oc2c(Cl)cc(N[C@H](Cc3ccccc3)C(=O)[O-])cc2Cl)ccc1O,0.0
+Cc1cc(-n2ncc(=O)[nH]c2=O)cc(Cl)c1Oc1ccc(O)c(S(=O)(=O)N2CCOCC2)c1,0.0
+Cc1cc(NC(=O)C(=O)[O-])cc(C)c1Oc1ccc(O)c(C(=O)c2ccc(F)cc2)c1,0.0
+Cc1cc(NC(=O)C(=O)[O-])cc(C)c1Oc1ccc(O)c(-c2cccc(C(F)(F)F)c2)c1,0.0
+O=C(NC1CCCCC1)c1cc(Oc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)ccc1O,0.0
+Cc1cc(NC(=O)CC(=O)[O-])cc(Cl)c1Oc1ccc(O)c(S(=O)(=O)CC2CCC2)c1,0.0
+CCOC(=O)C(=O)Nc1cc(C(F)(F)F)c(Oc2ccc3[nH]cc(-c4ccc(F)cc4)c3c2)c(C(F)(F)F)c1,0.0
+Cc1cc(NC(=O)C(=O)[O-])cc(C)c1Oc1ccc(O)c(-c2cccc(Cl)c2)c1,0.0
+O=C(c1cc(Oc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)ccc1O)N1C[C@@H]2CC[C@H]1C2,0.0
+Cc1cc(NC(=O)C(=O)[O-])cc(C)c1Oc1ccc(O)c(-c2ccccc2Cl)c1,0.0
+Cc1cc(NC(=O)C(=O)[O-])cc(C)c1Oc1ccc(O)c(C2CCCCC2)c1,0.0
+Cc1cc(-n2ncc(=O)[nH]c2=O)cc(Cl)c1Oc1ccc(O)c(S(=O)(=O)N2CCN(C)CC2)c1,0.0
+CC1(C)[C@@H]2CC[C@@H](NC(=O)c3cc(Oc4c(Cl)cc(-n5ncc(=O)[nH]c5=O)cc4Cl)ccc3O)[C@H]1C2,0.0
+CCOC(=O)C(=O)Nc1cc(C)c(Cc2ccc3[nH]cc(C(C)C)c3c2)c(C)c1,0.0
+NC(=[NH2+])c1ccc(C[C@@H](NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1,0.0
+Clc1ccc(-n2cncn2)c(Cc2nc3c(NCC[C@H]4CCCC[N@H+]4Cc4ccccc4)nccc3o2)c1,0.0
+NC(=[NH2+])c1ccc(C[C@@H](NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCC2)cc1,0.0
+FC(F)(CNc1cccc2oc(Cc3cc(Cl)ccc3Cl)nc12)c1ccccn1,0.0
+CC1CCN(C(=O)[C@H](Cc2cccc(C(N)=[NH2+])c2)NS(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)CC1,0.0
+FC(F)(CNc1cccc2oc(Cc3ccccc3-n3cnnn3)nc12)c1ccccn1,0.0
+CC1CCN(C(=O)N(Cc2cccc(C(N)=[NH2+])c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1,0.0
+[O-][n+]1ccccc1C(F)(F)CNc1nccc2oc(Cc3ccccc3-n3cnnn3)nc12,0.0
+CC(=[NH2+])N1CCC(Oc2ccc(N(Cc3ccc4ccc(C(N)=[NH2+])cc4c3)S(=O)(=O)CC(=O)[O-])cc2)CC1,0.0
+C[NH2+][C@H](Cc1ccccc1)C(=O)N1CCCC[C@H]1C(=O)N[C@H](CCC[NH+]=C(N)N)C(=O)c1nc2ccccc2s1,0.0
+[NH3+][C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1CC(=O)NCc1cc(Cl)ccc1-n1cnnn1,0.0
+Cn1nnc(-c2ccccc2CNC(=O)Cn2c(Cl)cnc(NCC(F)(F)c3ccccn3)c2=O)n1,0.0
+[NH3+][C@H]1CC[C@H](CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)c2ccccc2)CC1,0.0
+NC(=[NH2+])c1ccc2nc(-c3cc(Cl)cc(-c4cccc(N)c4)c3O)[nH]c2c1,0.0
+O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1ccccc1-c1cc[nH]n1,0.0
+Cc1ccccc1CCNn1ccc(C)c(CC(=O)NCc2ccc(C(N)=[NH2+])cc2)c1=O,0.0
+[NH3+][C@H](Cc1ccccn1)C(=O)N1CCC[C@H]1CC(=O)NCc1cc(Cl)ccc1-n1cnnn1,0.0
+[NH3+]Cc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1(O)c2ccccc2-c2ccccc21,0.0
+Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cc(Cl)ccc1-n1cnnn1,0.0
+O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1cc(Cl)ccc1-n1cnnn1,0.0
+Cc1cc2oc(Cc3cccc(Cl)c3)nc2c(NCC(F)(F)c2cccc[n+]2[O-])n1,0.0
+Cn1nnnc1-c1ccccc1CNC(=O)Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O,0.0
+FC(F)(CNc1nccc2oc(Cc3ccccc3-n3cnnn3)nc12)[C@@H]1CCCC[NH2+]1,0.0
+Cc1cc2oc(Cc3cccc(Cl)c3)nc2c(NCC(F)(F)c2ccccn2)n1,0.0
+Cc1cc2oc(Cc3ccccc3-n3cncn3)nc2c(NCC(F)(F)c2cccc[n+]2[O-])n1,0.0
+Cc1ccnc(CNC(=O)Cn2c(C)cnc(NCC(F)(F)c3ccccc3)c2=O)c1F,0.0
+C[NH2+][C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCC[NH+]=C(N)N)C(=O)c1nc2ccc3ccccc3c2s1,0.0
+NC(=[NH2+])c1ccc(C(=O)NC[C@@H]2CCCN2C(=O)[C@H](CO)NS(=O)(=O)c2ccc3ccccc3c2)cc1,0.0
+O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1ccccc1-c1ncc[nH]1,0.0
+Clc1ccc(-n2cncn2)c(Cc2nc3c(NCC[C@@H]4CCCC[NH2+]4)nccc3o2)c1,0.0
+COc1cccc(S(=O)(=O)Nc2ccc(C)c(CC(=O)NCc3ccc(C(N)=[NH2+])cc3)c2O)c1,0.0
+Cc1cc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc2c(NCC(F)(F)c2ccccn2)n1,0.0
+CC1CCN(C(=O)[C@H](Cc2cccc(C(N)=[NH2+])c2)NS(=O)(=O)c2cccc3ccccc23)CC1,0.0
+NC(=[NH2+])c1ccc2[nH]cc([C@@H](Cc3ccccc3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3F)c2c1,0.0
+[NH3+]CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2ccc(C(=O)NC3Cc4ccccc4C3)cc2)n1,0.0
+NC(=[NH2+])c1ccc2scc(C3(C(=O)Nc4ccc(-n5cnc6ccccc65)cc4)CC3)c2c1,0.0
+[NH3+]CCCC[C@H](NC(=O)c1ccc(F)cc1)C(=O)c1noc(Cc2ccc(C(=O)NCCc3cccc(Cl)c3)cc2)n1,0.0
+NC(=[NH2+])c1ccc(C[C@@H](NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1,0.0
+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
+NC(=[NH2+])c1cccc(Oc2ccc3c4ccccc4n(Cc4ccc5ccc(C(N)=[NH2+])cc5c4)c3c2)c1,0.0
+O=C([O-])[C@@H]1[C@@H](CC2CC[NH2+]CC2)C(=O)N1C(=O)N1CCN(C(=O)CCCCCc2cccc3ccccc23)CC1,0.0
+NC(=[NH2+])c1ccc2ccc(CN(CCCc3ccccc3)C(=O)c3cccc4ccccc34)cc2c1,0.0
+COC(=O)[C@H](Cc1cccc(C(N)=[NH2+])c1)[C@@H](Cc1ccccc1)NC(=O)c1ccc(-c2ccccc2)cc1,0.0
+NC(=[NH2+])c1ccc(-n2c3ccccc3c3ccc(OCc4ccc5ccc(C(N)=[NH2+])cc5c4)cc32)cc1,0.0
+O=C([O-])[C@@H]1[C@@H](CC2CC[NH2+]CC2)C(=O)N1C(=O)N1CCN(C(=O)CCCCCc2ccc3ccccc3c2)CC1,0.0
+O=C([O-])[C@@H]1[C@@H](CC2CC[NH2+]CC2)C(=O)N1C(=O)N1CCN(C(=O)CCCCCCc2cccc3ccccc23)CC1,0.0
+Clc1ccc(-n2cncn2)c(Cc2nc3c(NCC[C@H]4CCCC[N@H+]4Cc4ccccc4)nccc3o2)c1,0.0
+NC(=[NH2+])c1ccc(CC(=O)CN2CCCC[C@H](NS(=O)(=O)c3ccc4ccccc4c3)C2=O)cc1,0.0
+CCOC(=O)N[C@@H](CCCC[NH3+])C(=O)c1noc(Cc2ccc(C(=O)NC3Cc4ccccc4C3)cc2)n1,0.0
+NC(=[NH2+])c1ccc(CC(=O)CN2CCCC[C@H](NS(=O)(=O)c3ccc4c(c3)CCO4)C2=O)cc1,0.0
+CC[C@@H](C(=O)Nc1ccc(-n2cnc3ccccc32)cc1)c1csc2ccc(C(N)=[NH2+])cc12,0.0
+O=C([O-])[C@@H]1[C@@H](CC2CC[NH2+]CC2)C(=O)N1C(=O)N1CCN(C(=O)CCCc2ccc3ccccc3c2)CC1,0.0
+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
+NC(=[NH2+])c1cccc(C2=NO[C@](Cn3cncn3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C2)c1,0.0
+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
+O=C([O-])[C@@H]1[C@@H](CC2CC[NH2+]CC2)C(=O)N1C(=O)N1CCN(C(=O)c2ccc(CCCc3ccccc3)cc2)CC1,0.0
+[NH3+]CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2ccc(C(=O)NCCc3ccccc3)cc2)n1,0.0
+NC(=[NH2+])c1cccc(-c2[nH]c(=O)[nH]c2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1,0.0
+Cc1c(F)c(Oc2cccc(C(N)=[NH2+])c2)nc(N(C)c2cccc(C(N)=[NH2+])c2)c1F,0.0
+NC(=[NH2+])c1cccc(CNc2ccc3ccn(-c4cccc(C(N)=[NH2+])c4)c3c2)c1,0.0
+[NH3+]CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2ccc(C(=O)NCc3ccccc3)cc2)n1,0.0
+Cc1c(F)c(Oc2cccc(C(N)=[NH2+])c2)cc(Oc2cccc(C(N)=[NH2+])c2)c1F,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+])c1ccc2cc(C(=O)Nc3ccc4c(c3)C(C3CCCC3)=NCC4)ccc2c1,0.0
+NC(=[NH2+])c1ccc(CNC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)cc1,0.0
+NC(=[NH2+])c1ccc2cc(C(=O)Nc3ccc4c(c3)[C@@H](C3CCCC3)[NH2+]CC4)ccc2c1,0.0
+[NH3+]CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2ccc(C(=O)NCCCc3ccccc3)cc2)n1,0.0
+CC1CCN(C(=O)[C@H](Cc2cccc(C(N)=[NH2+])c2)NS(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)CC1,0.0
+[NH3+]CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2ccc(C(=O)NCCCCc3ccccc3)cc2)n1,0.0
+[NH3+]CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2ccc(C(=O)NCCc3cccs3)cc2)n1,0.0
+Cc1cn(-c2cccc(Oc3cc(C(=O)[O-])cc(Oc4cc(C(N)=[NH2+])ccc4O)n3)c2)cn1,0.0
+[NH3+]CCCC[C@H](NC(=O)c1cccc(F)c1)C(=O)c1noc(Cc2ccc(C(=O)NCCc3cccc(Cl)c3)cc2)n1,0.0
+[NH3+]CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2ccc(C(=O)NC3Cc4ccccc4C3)cc2)n1,0.0
+O=C([O-])[C@@H]1[C@@H](CC2CC[NH2+]CC2)C(=O)N1C(=O)N1CCN(C(=O)CCCCCc2cccc3ccccc23)CC1,0.0
+O=C([O-])[C@@H]1[C@@H](CC2CC[NH2+]CC2)C(=O)N1C(=O)N1CCN(C(=O)CCCCCc2ccc3ccccc3c2)CC1,0.0
+O=C([O-])[C@@H]1[C@@H](CC2CC[NH2+]CC2)C(=O)N1C(=O)N1CCN(C(=O)CCCCCCc2cccc3ccccc23)CC1,0.0
+CCOC(=O)N[C@@H](CCCC[NH3+])C(=O)c1noc(Cc2ccc(C(=O)NC3Cc4ccccc4C3)cc2)n1,0.0
+O=C([O-])[C@@H]1[C@@H](CC2CC[NH2+]CC2)C(=O)N1C(=O)N1CCN(C(=O)CCCc2ccc3ccccc3c2)CC1,0.0
+O=C([O-])[C@@H]1[C@@H](CC2CC[NH2+]CC2)C(=O)N1C(=O)N1CCN(C(=O)c2ccc(CCCc3ccccc3)cc2)CC1,0.0
+[NH3+]CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2ccc(C(=O)NCCc3ccccc3)cc2)n1,0.0
+[NH3+]CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2ccc(C(=O)NCc3ccccc3)cc2)n1,0.0
+[NH3+]CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2ccc(C(=O)NC/C=C/c3ccccc3)cc2)n1,0.0
+[NH3+]Cc1ccc(CNC(=O)CC(=O)NCc2ccc(CNC(=O)CC(=O)NCc3ccc(C[NH3+])cc3)cc2)cc1,0.0
+[NH3+]CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2ccc(C(=O)NCCCc3ccccc3)cc2)n1,0.0
+[NH3+]CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2ccc(C(=O)NCCCCc3ccccc3)cc2)n1,0.0
+[NH3+]CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2ccc(C(=O)NCCc3cccs3)cc2)n1,0.0
+[NH3+]CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2ccc(OCCc3ccccc3)cc2)n1,0.0
+NC(=[NH2+])c1ccc(C(=O)NCc2ccc(C(=O)NCCC(c3ccccc3)c3ccccc3)cc2)cc1,0.0
+O=C(NCCc1ccccc1)c1ccc(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)cc1,0.0
+O=C(NCc1ccc(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)cc1)OCc1ccccc1,0.0
+CC(C)CCNC(=O)c1ccc(Cc2nc(C(=O)[C@H](CCCC[NH3+])NC(=O)OCc3ccccc3)no2)cc1,0.0
+O=C(CCC(=O)N1CCN(C(=O)N2C(=O)[C@H](CC3CC[NH2+]CC3)[C@H]2C(=O)[O-])CC1)NCCc1ccccc1,0.0
+O=C([O-])[C@@H]1[C@@H](CC2CC[NH2+]CC2)C(=O)N1C(=O)N1CCN(C(=O)Cc2cccc(Oc3ccccc3)c2)CC1,0.0
+CCOC(=O)N[C@@H](CCCC[NH3+])C(=O)c1noc(Cc2ccc(C(=O)NCCc3cccc(Cl)c3)cc2)n1,0.0
+O=C([O-])[C@@H]1[C@@H](CC2CC[NH2+]CC2)C(=O)N1C(=O)N1CCN(C(=O)c2ccc(OCc3ccccc3)cc2)CC1,0.0
+[NH3+]CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(CN2CC[NH+](CCCCc3ccccc3)CC2)n1,0.0
+O=C(Cc1ccccc1)NCc1ccc(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)cc1,0.0
+Cc1ccc(C2=CN=C(CCC(=O)N3CCN(C(=O)N4C(=O)[C@H](CC5CC[NH2+]CC5)[C@H]4C(=O)[O-])CC3)C2=O)cc1,0.0
+[NH3+]Cc1ccc(CC[NH2+]CCNS(=O)(=O)c2ccc3ccccc3c2)cc1,0.0
+O=C(CCc1ccccc1)Nc1ccc(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)cc1,0.0
+[NH3+]Cc1ccc(CNC(=O)CNC(=O)OCc2ccc(COC(=O)NCC(=O)NCc3ccc(C[NH3+])cc3)cc2)cc1,0.0
+O=C([O-])[C@@H]1[C@@H](CC2CC[NH2+]CC2)C(=O)N1C(=O)N1CCN(C(=O)c2ccc(Oc3ccccc3)cc2)CC1,0.0
+[NH3+]CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(CN2CCN(C(=O)CCc3ccccc3)CC2)n1,0.0
+O=C(NCc1ccccc1)Nc1ccc(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)cc1,0.0
+O=C(Nc1ccc(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)cc1)OCc1ccccc1,0.0
+O=C(NCc1ccc(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)cc1)Oc1ccccc1,0.0
+NC(=[NH2+])c1ccc(NC(=O)CC2CCN(C(=O)NCCC(c3ccccc3)c3ccccc3)CC2)cc1,0.0
+O=C([O-])[C@@H]1[C@@H](CC2CC[NH2+]CC2)C(=O)N1C(=O)N1CCN(C(=O)CCCc2nc(-c3ccc(Cl)cc3)no2)CC1,0.0
+[NH3+]CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(CN2CCN(C(=O)CCCc3ccccc3)CC2)n1,0.0
+NC(=[NH2+])N1CCC[C@@H](C[C@H]2C(=O)N(C(=O)N3CCN(C(=O)NCCCCc4ccccc4)CC3)[C@@H]2C(=O)[O-])C1,0.0
+O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2c1ccc1ccccc21,0.0
+O=C1O[C@@](c2ccc(O)cc2)(c2ccc(O)c(Br)c2)c2cccc3cccc1c23,0.0
+Cc1nc2ccc3ccc(S(=O)(=O)[N-]c4ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc4)cc3c2c(=O)[nH]1,0.0
+C#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1Br)c1ccc(C(=O)NCc2cccnc2)cc1,0.0
+Cc1ccc(-c2cn([C@@H]3C[C@@H](O)[C@@H](COP(=O)([O-])[O-])O3)c(=O)[nH]c2=O)cc1,0.0
+CN(Cc1ccc(S(=O)(=O)c2ccccc2)cc1)c1ccc2c3c(cccc13)C(=[NH2+])N2,0.0
+C#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1C)c1ccc(C(=O)N[C@@H](C(=O)[O-])c2cccc([N+](=O)[O-])c2)c(F)c1,0.0
+Nc1[nH]c2cc3c(cc2[nH+]1)CCCN3Cc1ccc(S(=O)(=O)c2ccc(O)cc2)cc1,0.0
+C#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1C)c1ccc(C(=O)N[C@H](C[S@](=O)c2nnn[n-]2)C(=O)[O-])c(F)c1,0.0
+Cc1nc(N)nc2c1c(CCc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)cn2Cc1ccccc1,0.0
+C#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1C)c1ccc(C(=O)N[C@H](C[S@](=O)c2cn[n-]n2)C(=O)[O-])c(F)c1,0.0
+Cc1cc(CN(C)c2ccc3c4c(ccc(C)c24)C(=[NH2+])N3)ccn1,0.0
+C#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1C)c1ccc(C(=O)N[C@H](CCCc2nnn[n-]2)C(=O)[O-])c(F)c1,0.0
+C#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1C)c1ccc(C(=O)NCc2ccccn2)c(F)c1,0.0
+Nc1nc2c(c(=O)[nH]1)-c1cc(S(=O)(=O)Nc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)ccc1CC2,0.0
+Cc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc2ccccc2c1,0.0
+Cc1nc2ccc3ccc(CNc4ccc5c(=O)n([C@@H](CCC(=O)[O-])C(=O)[O-])sc5c4)cc3c2c(=O)[nH]1,0.0
+COc1ccc(S(=O)(=O)c2ccc(CN3CCCc4cc5[nH]c(N)[nH+]c5cc43)cc2)cc1,0.0
+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(Cc1ccc2nc(C[N@@H+]3CC[C@@H](O)C3)[nH]c(=O)c2c1)c1ccc(C(=O)NCc2cccc([N+](=O)[O-])c2)cc1,0.0
+C#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1C)c1ccc(C(=O)N[C@@H](CCC[S@](=O)c2nnn[n-]2)C(=O)[O-])c(F)c1,0.0
+C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(S(=O)(=O)c2ccccc2)cc1,0.0
+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)[nH]c(C)nc2cc1C)c1ccc(C(=O)NCc2cncs2)c(F)c1,0.0
+C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@H](Cc2cccc([N+](=O)[O-])c2)C(=O)[O-])cc1,0.0
+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
+Cc1nc2ccc3ccc(CNc4ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])s4)cc3c2c(=O)[nH]1,0.0
+Cc1nc2ccc3ccc(CNc4ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c(F)c4)cc3c2c(=O)[nH]1,0.0
+C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(S(=O)(=O)n2ccc3ccccc32)cc1,0.0
+C#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1C)c1ccc(C(=O)NCc2nccs2)c(F)c1,0.0
+CN(Cc1ccnc(Sc2ccccc2)c1)c1ccc2c3c(cccc13)C(=[NH2+])N2,0.0
+Nc1[nH]c2cc3c(cc2[nH+]1)CCCN3Cc1ccc(S(=O)(=O)N2CCOCC2)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
+Nc1[nH]c2cc3c(cc2[nH+]1)CCCN3Cc1ccc(S(=O)(=O)N2CC[NH2+]CC2)cc1,0.0
+C#CCN(Cc1ccc2nc(CSc3ncccn3)[nH]c(=O)c2c1)c1ccc(C(=O)NCc2cccc([N+](=O)[O-])c2)cc1,0.0
+C#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1C)c1ccc(C(=O)N[C@@H](CCCSc2n[nH]c(=O)[nH]2)C(=O)[O-])c(F)c1,0.0
+Nc1nc2c(c(=O)[nH]1)-c1ccc(S(=O)(=O)Nc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cc1CC2,0.0
+NC(=[NH2+])c1cc2c(O[C@@H](C(=O)Nc3ccc(C(=O)N4CCCC4)cc3)c3ccccc3)cccc2s1,0.0
+Cc1ccc(C(=O)[O-])c(Oc2nc(Oc3cc(O)cc(-c4cccc(C[NH3+])c4)c3)c(F)cc2F)c1,0.0
+NC(=[NH2+])c1ccc2cc(CCc3ccccc3)cc(Nc3ncccn3)c2c1,0.0
+NC(=[NH2+])c1cc2c(O[C@@H](CNC(=O)Oc3ccccc3)c3ccccc3)cccc2s1,0.0
+NC(=[NH2+])c1cc2c(O[C@@H](COC(=O)Nc3ccccc3CN3CC[NH2+]CC3)c3ccccc3)cccc2s1,0.0
+NC(=[NH2+])c1ccc2cc(CCc3ccccc3)cc(-c3ccoc3)c2c1,0.0
+NC(=[NH2+])c1ccc2cc(C(=O)Nc3cccc(Oc4ccccc4)c3)ccc2c1,0.0
+NC(=[NH2+])c1ccc2cc(C(=O)Nc3ccc4c(c3)C(C3CCCC3)=NCC4)ccc2c1,0.0
+NC(=[NH2+])c1ccc2cc(C(=O)Nc3ccc4c(c3)[C@@H](C3CCCC3)[NH2+]CC4)ccc2c1,0.0
+NC(=[NH2+])c1ccc2cc(C(=O)Nc3cccc(CC4CCCC4)c3)ccc2c1,0.0
+C[NH+]1CCN(Cc2ccc(NC(=O)OC[C@@H](Oc3cccc4sc(C(N)=[NH2+])cc34)c3ccccc3)cc2)CC1,0.0
+NC(=[NH2+])c1cc2c(O[C@@H](CNC(=O)Nc3ccccc3)c3ccccc3)cccc2s1,0.0
+CC(C)C1=NCCc2cc([C@@H]3C[C@@H]3c3ccc4cc(C(N)=[NH2+])ccc4c3)ccc21,0.0
+NC(N)=Nc1ncc(Cl)c2ccc(-c3ccc4c(c3)OCO4)cc12,0.0
+NC(=[NH2+])c1ccc2cc(CCc3ccc4c(c3)CC[NH2+]C4)ccc2c1,0.0
+NC(=[NH2+])c1ccc2nc(-c3cc(Cl)cc(-c4cccc(N)c4)c3O)[nH]c2c1,0.0
+CC(C)C1=NCCc2ccc(NC(=O)c3ccc4cc(C(N)=[NH2+])ccc4c3)cc21,0.0
+NC(=[NH2+])c1cc2c(O[C@H](C(=O)NCc3ccccc3)c3ccccc3)cccc2s1,0.0
+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
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+O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1[nH]c3ccc(O)cc3c21,0.0
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+O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCCC(=O)N1CCOCC1,0.0
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+C[NH+]1CCN(CCCn2c3ccc(O)cc3c3c4c(c(-c5ccccc5Cl)cc32)C(=O)NC4=O)CC1,0.0
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+O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1[nH]c3cc(CCCCn4cccc4)c(O)cc3c21,0.0
+C[NH+]1CCN(CCCn2c3ccc(O)cc3c3c4c(c(-c5ccccc5)cc32)C(=O)NC4=O)CC1,0.0
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+O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCc1nnn[n-]1,0.0
+Cn1c2cc(OCCC[NH+]3CCCC3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O,0.0
+Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(CCCC(=O)OCC[NH+]4CCCCC4)cc3)nc21,0.0
+O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1[nH]c3cc(OCCCN4CCOCC4)c(O)cc3c21,0.0
+O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)c(CCCC[NH+]3CCCC3)cc2n1CCO,0.0
+O=C1C=C([O-])C(=O)C(CCc2cccc(CCc3ccccc3)c2)=C1O,0.0
+C[C@H]([NH3+])C(=O)N[C@H]1CC[C@@H]2CC[C@@H](C(=O)NCc3ccccc3)N2C1=O,0.0
+C[C@H]([NH3+])C(=O)N[C@H]1CCC[C@H]2CC[C@@H](C(=O)NCc3ccccc3)N2C1=O,0.0
+CC[C@H]([NH3+])C(=O)N[C@@H]1CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O,0.0
+CC[C@H]([NH3+])C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1)C(C)C,0.0
+CCCCc1cccc(CCC2=C(O)C(=O)C=C([O-])C2=O)c1,0.0
+C[C@H]([NH3+])C(=O)N[C@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],0.0
+CC(C)[C@H](NC(=O)[C@H](C)[NH3+])C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1,0.0
+CC(C)[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],0.0
+O=C1C=C([O-])C(=O)C(CCc2ccccc2)=C1O,0.0
+CC(C)[C@H](NC(=O)[C@H](C)[NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],0.0
+CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)[NH3+])C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],0.0
+C[NH2+][C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-])C(C)C,0.0
+CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)[NH3+])C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],0.0
+CC(C)[C@@H](NC(=O)[C@H](C)[NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],0.0
+CC(C)[C@H](NC(=O)[C@H](C)[NH3+])C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1,0.0
+CC(C)[C@H](NC(=O)[C@H](C)[NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-],0.0
+CC(C)[C@H](NC(=O)[C@H](C)[NH3+])C(=O)N1CC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],0.0
+CC(C)[C@H](NC(=O)[C@H](C)[NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-])c1ccccc1,0.0
+CC[C@H]([NH3+])C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CC[NH2+]Cc1ccccc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1,0.0
+CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)[NH3+])C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],0.0
+CC(C)[C@H](NC(=O)[C@H](C)[NH3+])C(=O)N1CCC[C@H]1C(=O)NCc1ccco1,0.0
+CC(C)[C@H](NC(=O)[C@H](C)[NH3+])C(=O)N1CCC[C@H]1C(=O)NCc1cccs1,0.0
+CC[C@H]([NH3+])C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3ccc4ccccc4c3)N2C1=O,0.0
+C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3ccc4occc4c3)[C@H]21)C(C)(C)C,0.0
+C[C@H]([NH3+])C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O,0.0
+CC[C@H]([NH3+])C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1C[NH2+]Cc1ccccc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1,0.0
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+C[C@H]([NH3+])C(=O)N[C@H]1CCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O,0.0
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+C[NH2+][C@@H](C)C(=O)N[C@H]1C/C=C\C[C@H]2[C@@H](Cc3ccccc3)C[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O,0.0
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+C[NH2+][C@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C1CCCCC1,0.0
+C[NH2+][C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O,0.0
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+C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1)C(C)(C)C,0.0
+C[NH2+][C@@H](C)C(=O)N[C@H]1Cc2ccccc2[C@H]2CCC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O,0.0
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+Cc1cc(Nc2cc[nH+]c(Nc3cccc(-c4nc5ccccc5s4)c3)n2)n[nH]1,0.0
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+O=C1c2cccn2[C@@]2(CC([O-])=NC2=O)C(=O)N1c1ccccc1,0.0
+C[C@]12Cn3c[nH+]c(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)C1CC1,0.0
+COc1ccc(CSc2nc([O-])cc(C(F)(F)F)n2)cc1,0.0
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+[NH3+]C[C@H]1CC[C@H](CNc2nc(NCc3ccccc3Cl)ncc2[N+](=O)[O-])CC1,0.0
+O=C(Nc1ccc(F)cc1F)[C@H]1C(=O)N2c3ccccc3Sc3cccc1c32,0.0
+CC(C)(C)c1cc(/C=C2\OC(=O)NC2=O)cc(C(C)(C)C)c1O,0.0
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+C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3csc4ccccc34)[C@H]21)C(C)(C)C,0.0
+[NH2+]=C1Nc2ccccc2[C@H]2CCC[C@@]12F,0.0
+Cc1cc2c(F)c(Oc3ncnn4cc(OCC[C@H]5CC[N@H+](C)CC5)c(C)c34)ccc2[nH]1,0.0
+CC(=O)N1N=C(c2ccc(O)cc2)C[C@H]1c1ccc(C)cc1,0.0
+CC1(C)[NH+]=C(N)N=C(N)N1c1ccc2c(c1)CCCC2,0.0
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+O=C(/C=C/c1ccccc1)NCCCC[NH+]1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1,0.0
+Cc1cccc2c(CC(=O)[O-])nn(Cc3nc4c(ccc5ccccc54)s3)c(=O)c12,0.0
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+C[C@](CCC(=O)[O-])(NC(=O)c1ccc(CC[C@H]2CNc3[nH+]c(N)nc(N)c3C2)o1)C(=O)[O-],0.0
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+O=C(NO)[C@H](CCn1nnc2ccccc2c1=O)COCCc1ccc(-c2ccc(Cl)cc2)cc1,0.0
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+O=C([O-])c1cc2n(n1)[C@H](C(=O)[O-])Nc1cc(Cl)c([N+](=O)[O-])cc1-2,0.0
+CC(C)CNC(=O)[C@H]1[C@@H](C(=O)[O-])[C@H]2C=C[C@@H]1C2,0.0
+[H]/N=C(\C)c1cccc(C[NH2+]Cc2ccc(NC(C)=[NH2+])cc2)c1,0.0
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+CCCCCC[C@H]([C@H](C)O)[N@@+]1([O-])C([O-])=Nc2c(N)ncnc21,0.0
+CS(=O)(=O)[N-]c1ccc2c(c1)N(Cc1ccccc1)Cc1ccccc1-2,0.0
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+CC[NH+](CC)CCOc1ccc(Nc2cc(NC(=O)Nc3c(Cl)cccc3Cl)ncn2)cc1,0.0
+Cc1onc(-c2ccc(CC(=O)[O-])cc2Cl)c1C(=O)NCCOc1ccc(C(F)(F)F)cc1[N+](=O)[O-],0.0
+O=C([O-])[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1ccc2c(c1)OCO2)[NH2+]CP(=O)([O-])[O-],0.0
+C=C(Br)COc1ccc2c3c(c(=O)oc2c1C)CCC3,0.0
+CC(C)(CC(=O)N[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)Cc1nc(-c2ccc(Cl)cc2)no1,0.0
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+O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1[nH]c3cc(CCCC[NH+]4CCCC4)c(O)cc3c21,0.0
+NC(=[NH2+])c1ccc2ccc(Cn3c4ccccc4c4ccc(OC5CC[NH2+]CC5)cc43)cc2c1,0.0
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+O=C(NO)[C@@H](CCN1C(=O)c2ccccc2S1(=O)=O)COc1ccc(-c2ccccc2)cc1,0.0
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