diff --git "a/dudad/data/DUDAD_ptn1.csv" "b/dudad/data/DUDAD_ptn1.csv"
new file mode 100644--- /dev/null
+++ "b/dudad/data/DUDAD_ptn1.csv"
@@ -0,0 +1,5144 @@
+SMILES,ptn1
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+Cc1ccc(CCC(=O)Nc2ccc3ccn(CC[C@H](CO)n4cnc(C(N)=O)c4)c3c2)cc1,0.0
+Cc1ccc(CCCC(=O)Nc2ccc3ccn(CC[C@H](CO)n4cnc(C(N)=O)c4)c3c2)cc1,0.0
+COC(=O)c1cc(C)ccc1CCCn1cnc2c1NC=[NH+]C[C@@H]2O,0.0
+C[C@H](O)[C@@H](CCc1cccc2ccccc12)n1cnc(C(N)=O)c1,0.0
+NC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(NC(=O)CCCCc4ccccc4)cc32)cn1,0.0
+COc1ccc(CCC(=O)Nc2ccc3ccn(CC[C@H](CO)n4cnc(C(N)=O)c4)c3c2)cc1,0.0
+NC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(NC(=O)NCc4ccccc4)cc32)cn1,0.0
+Cn1c(CCC(=O)Nc2ccc3ccn(CC[C@H](CO)n4cnc(C(N)=O)c4)c3c2)nc2ccccc21,0.0
+C[C@H](O)[C@@H](CCOc1ccc2ccccc2c1)n1cnc(C(N)=O)c1,0.0
+Cn1cc(CC[C@H](CO)n2cnc(C(N)=O)c2)c2cc(OCCCc3ccccc3)ccc21,0.0
+NC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(NC(=O)CCCCCc4ccccc4)cc32)cn1,0.0
+COC(=O)c1ccc(C)c(CCCn2cnc3c2NC=[NH+]C[C@@H]3O)c1,0.0
+CCOC(=O)c1cc(CCn2cnc3c2NC=[NH+]C[C@@H]3O)c2c(c1Br)CCCC2,0.0
+NC(=O)c1cn([C@@H](CO)CCc2cccc3ccccc23)cn1,0.0
+C[C@H](O)[C@@H](CCc1cccc2oc(-c3ccc(Cl)cc3)nc12)n1cnc(C(N)=O)c1,0.0
+Cn1cc(CC[C@H](CO)n2cnc(C(N)=O)c2)c2cc(OCCCc3ccc(Cl)cc3)ccc21,0.0
+NC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(OCCCc4ccccc4)cc32)cn1,0.0
+COC(=O)c1cccc(CCCn2cnc3c2NC=[NH+]C[C@@H]3O)c1,0.0
+NC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(OCCCc4ccc(Cl)cc4)cc32)cn1,0.0
+NC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(OCCCCc4ccccc4)cc32)cn1,0.0
+NC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(NC(=O)CCc4cccnc4)cc32)cn1,0.0
+CCCCOc1ccc2ccn(CC[C@H](CO)n3cnc(C(N)=O)c3)c2c1,0.0
+COC(=O)c1ccc(C)cc1CCCn1cnc2c1NC=[NH+]C[C@@H]2O,0.0
+COC(=O)c1ccccc1CCCn1cnc2c1NC=[NH+]C[C@@H]2O,0.0
+COC(=O)c1ccc(OC)c(CCCn2cnc3c2NC=[NH+]C[C@@H]3O)c1,0.0
+CCCCCCOc1ccc2c(c1)c(CC[C@H](CO)n1cnc(C(N)=O)c1)cn2C,0.0
+C[C@H](O)[C@@H](CCCCCc1ccccc1)n1cnc2c(N)ncnc21,0.0
+COC(=O)c1c(F)cccc1CCCn1cnc2c1NC=[NH+]C[C@@H]2O,0.0
+C[C@H](O)[C@@H](CCCCc1ccccc1)n1cnc2c(N)ncnc21,0.0
+CCCCCCOc1ccc2ccn(CC[C@H](CO)n3cnc(C(N)=O)c3)c2c1,0.0
+Cc1cccc(CC[C@H]([C@H](C)O)n2cnc3c(N)ncnc32)c1,0.0
+CCc1cccc(C[C@H]([C@H](C)O)n2cnc3c(N)ncnc32)c1,0.0
+C[C@@H](O)[C@H](COCCc1ccccc1)n1cnc2c(N)ncnc21,0.0
+C[C@H](O)[C@@H](CCCc1ccccc1)n1cnc2c(N)ncnc21,0.0
+CNc1cc[nH+]c2c1ncn2[C@@H]1C[C@@H](O)[C@@H](CO)O1,0.0
+Nc1cc[nH+]c2c1ncn2[C@@H]1C[C@@H](O)[C@@H](CO)O1,0.0
+OC[C@H]1O[C@H](n2cnc3c(NO)ccnc32)C[C@H]1O,0.0
+C[C@H](O)[C@@H](CCc1cccc(Cl)c1Cl)n1cnc(C(N)=O)c1,0.0
+CCC1=[NH+]C[C@@H](O)c2ncn([C@H]3C[C@@H](O)[C@@H](CO)O3)c2N1,0.0
+OC[C@H]1O[C@H](n2cnc3c2NC=[NH+]C[C@H]3O)C[C@H]1O,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
+CS(=O)(=O)/N=C(\[O-])c1ccc(-c2ccc(CC[NH2+]C[C@H](O)c3ccccc3)cc2)cc1OC1CCCC1,0.0
+COc1cc2c3c(cccc3c1)C(=O)N(C[C@H]1CC[N@H+](C[C@@H](O)COc3cccc4[nH]c5ccccc5c34)CC1)C2=O,0.0
+O=C1c2cccc3cccc(c23)C(=O)N1[C@H]1CC[N@H+](C[C@H](O)COc2cccc3[nH]c4ccccc4c23)CC1,0.0
+O=C([O-])c1ccc(Oc2ccc3c(c2)C[C@@H]([NH2+]C[C@H](O)c2cccc(Cl)c2)CC3)nc1,0.0
+CCc1cc2c(cc1CC)CC([NH2+]C[C@H](O)c1ccc([O-])c3[nH]c(=O)ccc13)C2,0.0
+C[C@@H]([NH2+]C[C@H](O)c1ccc([O-])c2[nH]c(=O)sc12)c1ccc2ccccc2c1,0.0
+O=C([O-])c1cccc(Oc2ccc3c(c2)C[C@@H]([NH2+]C[C@H](O)c2ccc(Cl)nc2)CC3)c1,0.0
+O=C([O-])c1ccc(-c2ccc3c(c2)C[C@@H]([NH2+]C[C@H](O)c2ccc(Cl)nc2)CC3)cc1,0.0
+O=C(Nc1ccc(Oc2cccc(CC[NH2+]C[C@H](O)c3cccc(Cl)c3)c2)cc1C(=O)[O-])c1ccccc1,0.0
+CS(=O)(=O)/N=C(\[O-])c1ccc(-c2ccc(CC[NH2+]C[C@H](O)c3ccccc3)cc2)cc1OC1CCCCCC1,0.0
+NS(=O)(=O)c1cc(S(=O)(=O)NCC[NH2+]C[C@H](O)COc2cccc3c2CCC(=O)N3)ccc1Cl,0.0
+O=C([O-])c1ccc(Nc2ccc(CC[NH2+]C[C@H](O)c3cccc(Cl)c3)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
+NS(=O)(=O)c1cc(S(=O)(=O)NCC[NH2+]C[C@H](O)COc2cccc3ccccc23)ccc1Cl,0.0
+O=C([O-])c1ccc(-c2ccc3c(c2)C[C@@H]([NH2+]C[C@H](O)c2cccc(Cl)c2)CC3)nc1,0.0
+CC(C)c1ccccc1OC[C@@H](O)C[N@H+]1CC[C@H](N2C(=O)c3cccc4cccc(c34)C2=O)CC1,0.0
+CC(C)Oc1cc(-c2ccc3c(c2)C[C@@H]([NH2+]C[C@H](O)c2ccc(Cl)cc2)CC3)ccc1C(=O)[O-],0.0
+NS(=O)(=O)c1cc(N2CCN(C[C@H](O)COc3cccc4ccccc34)CC2)ccc1Cl,0.0
+CS(=O)(=O)/N=C(\[O-])c1ccc(-c2ccc(CC[NH2+]C[C@H](O)c3ccccc3)cc2)cc1NC1CCCCC1,0.0
+O=C(Cc1ccc2ccccc2c1)Nc1ccc(CC[NH2+]C[C@H](O)COc2ccc(O)cc2)cc1,0.0
+CS(=O)(=O)/N=C(\[O-])c1ccc(-c2ccc(CC[NH2+]C[C@H](O)c3ccccc3)cc2)cc1SC1CCCCC1,0.0
+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(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](Cc1ccc(-c2ccc(C(=O)[O-])c(OC3CCCCC3)c2)cc1)[NH2+]C[C@H](O)c1ccccc1,0.0
+NS(=O)(=O)c1cc(C(=O)NCC[NH2+]C[C@H](O)COc2cccc3c2CCC(=O)N3)ccc1Cl,0.0
+C[C@H](Cc1ccc(-c2ccc(C(=O)[O-])c(OC3CCCCC3)c2)cc1)[NH2+]C[C@H](O)c1cccnc1,0.0
+O=C(Nc1ccc(CC[NH2+]C[C@H](O)COc2ccc(O)cc2)cc1)C(c1ccccc1)c1ccccc1,0.0
+C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)[NH2+]C[C@H](O)c1cccc(NCc2ccc3ccccc3c2)c1,0.0
+O=C([O-])c1cc(NC2CCOCC2)cc(Oc2ccc3c(c2)C[C@@H]([NH2+]C[C@H](O)c2cccc(Cl)c2)CC3)c1,0.0
+CC(=O)Nc1ccc(Oc2cccc(CC[NH2+]C[C@H](O)c3cccnc3)c2)cc1C(=O)[O-],0.0
+C[C@H](Cc1cccc(Oc2cccc(C(=O)[O-])c2)c1)[NH2+]C[C@H](O)c1cccc(Cl)c1,0.0
+O=S(=O)(Nc1ccccc1)c1ccc2c(c1)CCN2c1noc(CCCC2CCCC2)n1,0.0
+O=C([O-])c1cccc(Oc2ccc3c(c2)C[C@@H]([NH2+]C[C@H](O)c2cccc(Cl)c2)CCC3)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=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)N1[C@H]1CC[N@H+](C[C@H](O)COc2cccc3[nH]c4ccccc4c23)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=C(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2ccccc2)cc1,0.0
+CC(C)(Cc1ccc2ccccc2c1)[NH2+]C[C@@H](O)COc1cccc(Cl)c1C#N,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(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1cccc(CCc2ccccc2)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)c1ccccc1OC[C@@H](O)C[N@H+]1CC[C@H](N2C(=O)c3cccc4cccc(c34)C2=O)CC1,0.0
+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)NCC(=O)[O-])cc3)CC2)ccc1O,0.0
+C[C@H](Cc1ccc(OCc2nonc2C(N)=O)cc1)[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
+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
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+O=C([O-])Cc1nn(Cc2nc3cc(F)ccc3s2)c2ccc(Cl)cc12,0.0
+O=C([O-])Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2ccccc21,0.0
+O=C([O-])Cn1cc(CCc2nc3c(F)c(F)cc(F)c3s2)c2ccccc21,0.0
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+CC1(C)[NH+]=C(N)N=C(N)N1c1cccc(COc2ccc3ccccc3c2)c1,0.0
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+NC(=O)[C@H]1CC[N@H+](Cc2ccc(-c3cc4ncnc(Nc5ccc6[nH]ccc6c5)c4s3)cc2)CC1,0.0
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+O=C1CC[N@@H+](Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CCN1,0.0
+Cc1ccn2ncnc(Nc3ccc4c(cnn4Cc4ccccn4)c3)c12,0.0
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+COc1cc2ncnc(Nc3cccc(C#Cc4ccccc4)c3)c2cc1OC,0.0
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+O=C1CNCC[N@@H+](Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)C1,0.0
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+Cc1ccc(NC(=O)c2ccc(CN3CC[NH+](C)CC3)cc2)cc1-c1ccc2ccncc2c1,0.0
+O=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3cccc(N4CCOCC4)c3)n2)c1,0.0
+COc1ccc(/N=C/c2c(N)ncnc2Nc2ccc3c(cnn3Cc3cccc(F)c3)c2)cc1,0.0
+CCc1c(NC(=O)OCCn2cc[nH+]c2)cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c12,0.0
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+Cc1cc(Oc2ccc(Nc3ncnc4cc(C#C[C@@H]5C[C@@H](OC(=O)N6CCOCC6)CN5)sc34)cc2Cl)no1,0.0
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+Oc1ccc2cc(-c3noc4cc(O)ccc34)ccc2c1,0.0
+C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C#Cc1c(-c2ccccc2)oc2ccccc2c1=O,0.0
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+CCOC(=O)[C@]1(C#N)Cc2ccc([C@]3(O)CC[C@H]4[C@@H]5CCc6cc(O)ccc6[C@H]5CC[C@@]43C)cc2C1,0.0
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+C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C#Cc1ccc(N)cc1,0.0
+Cc1cc(-c2cc(-c3ccccc3)cc(N(C)Cc3cccc4ccccc34)[nH+]2)ccc1O,0.0
+Oc1ccc2c(-c3cccc4c(O)cccc34)noc2c1,0.0
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+Oc1ccc2c(c1)O[C@H](c1ccc(OCC[NH+]3CCCC3)cc1)C1=C2CCOc2cc(O)ccc21,0.0
+CCc1ccc2c(c1)[C@@H](c1ccc(OCC[NH+]3CCCCC3)cc1)Cc1cc(O)cc(C)c1-2,0.0
+Oc1ccc2c(c1)O[C@H](c1ccc(OCC[NH+]3CCCC3)cc1)C1=C2COc2cc(O)ccc21,0.0
+C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O,0.0
+O=C1CCC(=O)N1CCOc1ccc([C@H]2Oc3cc(O)ccc3C3=C2c2ccc(O)cc2OCC3)cc1,0.0
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+O=C(c1ccc2c(c1)OCCO2)c1oc2cc(O)ccc2c1-c1cccc2ccccc12,0.0
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+CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1C)Oc1ccccc1-3,0.0
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+Oc1ccc2cc(-c3noc4cc(O)ccc34)ccc2c1,0.0
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+Oc1ccc2c(c1)Cc1ccc3cc(O)ccc3c1[C@@H]2c1ccc(OCC[NH+]2CCCCC2)cc1,0.0
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+Oc1ccc2c(c1)O[C@H](c1ccc(OCC[NH+]3CCCC3)cc1)C1=C2COc2cc(O)ccc21,0.0
+O=C1CCC(=O)N1CCOc1ccc([C@H]2Oc3cc(O)ccc3C3=C2c2ccc(O)cc2OCC3)cc1,0.0
+Oc1ccc2c(c1)Cc1sc3cc(O)ccc3c1[C@@H]2c1ccc([C@@H](O)CC[NH+]2CCCCC2)cc1,0.0
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+Oc1ccc2c(-c3nc4ccc(O)cc4o3)cccc2c1,0.0
+CN(CCCc1ccc2c(c1)OCO2)c1nc(N2CC[NH2+]CC2)nc(NCCc2ccc(O)cc2)[nH+]1,0.0
+O/N=C/c1ccc(-c2ccc(O)cc2)c2ccoc12,0.0
+O=c1c2oc3cc(O)ccc3c2oc2cc(O)cc(O)c12,0.0
+CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1C)Oc1ccccc1-3,0.0
+Oc1ccc2c(ccc3cc4ccc(O)cc4c(-c4ccc(OCC[NH+]5CCCCC5)cc4)c32)c1,0.0
+O=C([O-])/C=C/c1ccc(Oc2c(-c3ccccc3)c(C3CC3)cc3cc(O)ccc23)cc1,0.0
+Oc1ccc2nc(-c3ccc(O)c(F)c3)cc(-c3ccccc3)c2c1,0.0
+CN(CCCc1ccc(Cl)cc1)c1nc(N2CCN(c3ccccc3)CC2)nc(NCCc2ccc(O)cc2)[nH+]1,0.0
+O=S1(=O)CCC(c2ccc3cc(O)ccc3c2Oc2ccc(OCC[NH+]3CCCCC3)cc2)CC1,0.0
+O=c1oc2ccccc2cc1-c1ccc(O)cc1,0.0
+Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCC[N@H+]3C[C@H]4CCC[C@H]4C3)cc2)cc1,0.0
+Oc1ccc2c3c(ccc2c1)-c1cc(F)cc(F)c1O[C@@H]3c1ccc(OCC[NH+]2CCCCC2)cc1,0.0
+Oc1ccc2c(Oc3ccc(OCC[NH+]4CCCCC4)cc3)c(-c3cccc(F)c3)ccc2c1,0.0
+Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCC[C@@H]3C[C@@H]4C[C@@H]4C3)cc2)cc1,0.0
+NC(=[NH2+])c1cccc(Oc2ccc3c4ccccc4n(Cc4ccc5ccc(C(N)=[NH2+])cc5c4)c3c2)c1,0.0
+O=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2Cc3ccccc3C2=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
+O=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2Cc3cccn3C2=O)CC1,0.0
+Cc1ncc2n1C(=O)N(C1CCN(C(=O)[C@H](O)CS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC1)C2,0.0
+CC(=[NH2+])N1CCC(Oc2ccc3nc(C(C)C)n(Cc4ccc5ccc(C(N)=[NH2+])cc5c4)c3c2)CC1,0.0
+CN(C)C(=O)COc1ccc2c3ccccc3n(Cc3ccc4ccc(C(N)=[NH2+])cc4c3)c2c1,0.0
+[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
+CCc1nc2c([N+](=O)[O-])c(OC3CCN(C(C)=[NH2+])CC3)ccc2n1Cc1ccc2ccc(C(N)=[NH2+])cc2c1,0.0
+CC(=[NH2+])N1CCC(Oc2ccc3c(c2)OCC(=O)N3Cc2ccc3ccc(C(N)=[NH2+])cc3c2)CC1,0.0
+CC(=[NH2+])N1CCC(Oc2ccc(NCc3ccc4ccc(C(N)=[NH2+])cc4c3)cc2[N+](=O)[O-])CC1,0.0
+CCc1nc2ccc(OC3CCN(C(C)=[NH2+])CC3)cc2n1Cc1ccc(-c2cccc(C(N)=[NH2+])c2)cc1,0.0
+O=C1[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCCN1c1ccc(-n2ccccc2=O)cc1F,0.0
+COC(=O)c1cc2ccc(OC3CCN(C(C)=[NH2+])CC3)cc2n1Cc1ccc2ccc(C(N)=[NH2+])cc2c1,0.0
+Cc1cc(C(=O)Nc2ccc(N3CCCCC3=O)cc2)n(-c2ccc3cc(Cl)ccc3c2)n1,0.0
+NC(=[NH2+])c1ccc2[nH]cc([C@@H](Cc3ccccc3)C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)c2c1,0.0
+[NH2+]=C(c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3cc(Cl)ccc3c2)c(F)c1)N1CCCC1,0.0
+[NH2+]=C(c1ccc(NC(=O)c2nnnn2-c2ccc3cc(Cl)ccc3c2)c(F)c1)N1CCCC1,0.0
+Cc1cc2cc(N/C(=N\C(=O)c3ccc(C(=O)[O-])cc3)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1,0.0
+O=C1[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1ccc(-n2cccn2)cc1F,0.0
+Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4C[n+]4ccccc4)cc3F)cc12,0.0
+O=C(N[C@H]1CCCC[C@H]1NC(=O)c1ccc2c(Cl)c[nH]c2c1)c1ccc(N2CCCOC2=O)cc1,0.0
+O=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CCOCC2=O)CC1,0.0
+CC(=[NH2+])N1CCC(Oc2ccc3c(c2)OCC(=O)N3Cc2cccc(-c3cccc(C(N)=[NH2+])c3)c2)CC1,0.0
+c1ccc(-n2cnnn2)c(Cc2nc3c(NCC[C@@H]4CCCC[NH2+]4)nccc3o2)c1,0.0
+O=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CCCCC2=O)CC1,0.0
+Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4C[NH+]4CCCCC4)cc3F)cc12,0.0
+CC(=[NH2+])N1CCC(Oc2ccc(NCc3cccc(-c4cccc(C(N)=[NH2+])c4)c3)cc2[N+](=O)[O-])CC1,0.0
+NC(=[NH2+])c1ccc2[nH]c(-c3cc(-c4nnn[n-]4)cc(-c4cccc([N+](=O)[O-])c4)c3O)cc2c1,0.0
+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)(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(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
+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)[C@@H](O)Cc3ccccc3)c2)c(O)c(-c2cc3c(N)[nH+]ccc3[nH]2)c1,0.0
+NC(=O)NCc1cccc(-c2cccc(-c3cc4c[nH+]ccc4[nH]3)c2O)c1,0.0
+NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4cccc([N+](=O)[O-])c4)c3O)cc2c1,0.0
+C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(N)=[NH2+])cc1)c1ccc(Cc2ccccc2)cc1,0.0
+NC(=[NH2+])c1ccc2[nH]c(-c3cccc(-c4cc(CNC(=O)N5CCOCC5)ccc4O)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
+O=C(NCc1cccc(-c2cccc(-c3cc4c[nH+]ccc4[nH]3)c2O)c1)Nc1ccsc1,0.0
+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
+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)c1ccc2c(c1)NC(=O)CO2,0.0
+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(N2CCOCC2)c(C(F)(F)F)c1,0.0
+O=C(NCc1cccc(-c2cccc(-c3cc4c[nH+]ccc4[nH]3)c2O)c1)Nc1cccnc1,0.0
+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)c1ccc2ccccc2c1,0.0
+O=C(NCCc1ccccc1)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
+COc1ccc(CCN(Cc2ccc3ccc(C(N)=[NH2+])cc3c2)C(=O)c2cccc3ccccc23)cc1OC,0.0
+O=C(NCc1cccc(-c2cccc(-c3cc4c[nH+]ccc4[nH]3)c2O)c1)N(O)Cc1ccccc1,0.0
+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
+C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(N)=[NH2+])cc1)c1ccc(Oc2ccccc2)cc1,0.0
+NC(=[NH2+])c1ccc2ccc(CN(CCCc3ccccc3)C(=O)c3cccc4ccccc34)cc2c1,0.0
+Nc1ccc2[nH]c(-c3cc(CC(=O)[O-])cc(-c4cccc([N+](=O)[O-])c4)c3O)cc2[nH+]1,0.0
+C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(N)=[NH2+])cc1)c1cccc(OCc2ccccc2)c1,0.0
+NC(=[NH2+])c1ccc2[nH]c(-c3cc(CC(=O)[O-])cc(-c4cccc([N+](=O)[O-])c4)c3O)cc2c1,0.0
+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
+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
+COc1ccc(Oc2ccc([C@@H](C)NC(=O)CNC(=O)Nc3ccc(C(N)=[NH2+])cc3)cc2)cc1,0.0
+O=C(NCCc1cccs1)NCc1cccc(-c2cccc(-c3cc4c[nH+]ccc4[nH]3)c2O)c1,0.0
+CCOc1cc([C@@H](Nc2ccc(C(N)=[NH2+])cc2)C(=O)NCc2ccccc2)ccc1OCc1ccccc1,0.0
+O=C(NCc1cccc(-c2cccc(-c3cc4c[nH+]ccc4[nH]3)c2O)c1)[C@H](CO)c1cccnc1,0.0
+CC(C)N(c1c(F)c(Oc2cccc(C(N)=[NH2+])c2)nc(Oc2ccc(-c3ccncc3)cc2C(=O)[O-])c1F)C(C)C,0.0
+CC(C)N(c1c(F)c(Oc2cccc(C(N)=[NH2+])c2)nc(Oc2ccc(Cc3ccccc3)cc2C(=O)[O-])c1F)C(C)C,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(CCCN3CCOCC3)C(=O)c3cccc4ccccc34)cc2c1,0.0
+O=C([O-])COc1cccc(-c2ccccc2-c2cc(-c3ccccc3)c(-c3ccccc3)o2)c1,0.0
+O=C([O-])c1cccc2c3c(n(Cc4ccc(F)cc4)c12)CCCCC3,0.0
+O=C([O-])COc1cccc(-c2ccccc2-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c1,0.0
+O=C([O-])COc1cccc(-c2ccccc2-c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1,0.0
+O=C([O-])COc1cccc(-c2ccccc2-c2cc(-c3ccccc3)c(-c3ccccc3)[nH]2)c1,0.0
+Cn1c(-c2ccccc2-c2cccc(OCC(=O)[O-])c2)nc(-c2ccccc2)c1-c1ccccc1,0.0
+O=C([O-])c1cccc2c3c(n(Cc4ccc(F)cc4)c12)CCCC3,0.0
+O=C([O-])c1cccc2c3c(n(Cc4ccccc4)c12)CCCCC3,0.0
+O=C([O-])c1cccc2c3c(n(Cc4cccc(F)c4)c12)CCCCC3,0.0
+Cn1c(-c2ccccc2-c2cccc(NCC(=O)[O-])c2)nc(-c2ccccc2)c1-c1ccccc1,0.0
+CC(C)Cn1c(-c2ccccc2-c2cccc(NCC(=O)[O-])c2)nc(-c2ccccc2)c1-c1ccccc1,0.0
+O=C([O-])c1cccc2c3c(n(Cc4ccccc4F)c12)CCCCC3,0.0
+O=C([O-])c1cccc2c3c(n(Cc4ccccc4)c12)CCCC3,0.0
+CCn1c(-c2ccccc2-c2cccc(NCC(=O)[O-])c2)nc(-c2ccccc2)c1-c1ccccc1,0.0
+O=C([O-])c1cccc2c3c(n(Cc4cccc(F)c4)c12)CCCC3,0.0
+O=C([O-])CCCn1c2ccccc2c2ccccc21,0.0
+O=C([O-])c1ccc2c3c(n(Cc4ccccc4)c2c1)CCCC3,0.0
+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-])[C@@H](O)c1cccc(OCc2ccccc2Cl)c1OCc1ccccc1Cl,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
+O=C([O-])C(=O)c1cccc(OCc2ccccc2Cl)c1OCc1ccccc1Cl,0.0
+O=C([O-])c1cccc(OCc2ccc(Cl)cc2Cl)c1OCc1ccc(Cl)cc1Cl,0.0
+O=C([O-])COc1cccc(-c2ccccc2-c2nc(-c3ccccc3)c(-c3ccccc3)n2CCF)c1,0.0
+CCc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1-c1cccc(C(=O)[O-])c1,0.0
+CO[C@@H](C(=O)[O-])c1cccc(OCc2ccccc2Cl)c1OCc1ccccc1Cl,0.0
+CCCn1c2c(c3cccc(C(=O)[O-])c31)CCCCC2,0.0
+O=C([O-])c1cccc2c3c(n(Cc4ccccc4F)c12)CCCC3,0.0
+COc1ccccc1Cn1c2c(c3cccc(C(=O)[O-])c31)CCCC2,0.0
+O=C([O-])c1cccc2c3c(n(Cc4ccccc4C(F)(F)F)c12)CCCC3,0.0
+COc1cccc(Cn2c3c(c4cccc(C(=O)[O-])c42)CCCC3)c1,0.0
+NC(=O)c1ccccc1Cn1c2c(c3cccc(C(=O)[O-])c31)CCCCC2,0.0
+CCCn1c2c(c3cccc(C(=O)[O-])c31)CCCC2,0.0
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+[NH3+][C@@H](C[C@@H](C/C=C/c1ccc(-c2ccccc2)cc1)C(=O)[O-])C(=O)[O-],0.0
+O=c1[nH]c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2cc1-c1nnn[n-]1,0.0
+O=C([O-])c1cn2c3c([nH]c(=O)c2n1)-c1ccccc1C3,0.0
+O=C([O-])c1cn2c3c([nH]c(=O)c2n1)-c1ccc(F)cc1C3,0.0
+O=C([O-])Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccc(C[N@H+]4CC[C@H](c5ccccc5)CC4)c3)cc21,0.0
+[NH3+][C@@H](C[C@@H](C/C=C/c1cccc2ccccc12)C(=O)[O-])C(=O)[O-],0.0
+CCOC(=O)c1ccc(NC(=O)NCc2ccn(-c3cc4c(cc3C(F)(F)F)[nH]c(=O)c(=O)n4CC(=O)[O-])c2)cc1,0.0
+Nc1ccc2c(c1)Cc1c-2[nH]c(=O)c2nc(C(=O)[O-])cn12,0.0
+O=C([O-])Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccc(CN4CC[NH+](Cc5ccccc5)CC4)c3)cc21,0.0
+N[C@H](Cc1c(-c2nnn(Cc3ccccc3)n2)o[nH]c1=O)C(=O)[O-],0.0
+CCOC(=O)c1cn2c3c(nc([O-])c2n1)-c1ccccc1C3,0.0
+C[N@H+](Cc1ccccc1)Cc1ccn(-c2cc3c(cc2[N+](=O)[O-])[nH]c(=O)c(=O)n3CCC(=O)[O-])c1,0.0
+[NH3+][C@@H](C[C@@H](C/C=C/c1ccc(Cl)c(Cl)c1)C(=O)[O-])C(=O)[O-],0.0
+O=C([O-])c1cc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]c1=O,0.0
+CC(C)c1ccc(/C=C/C[C@H](C[C@H]([NH3+])C(=O)[O-])C(=O)[O-])cc1,0.0
+[NH3+][C@@H](C[C@@H](C/C=C/c1ccc(Cl)cc1)C(=O)[O-])C(=O)[O-],0.0
+O=C([O-])Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccc(CN4CC[NH+](CCc5ccccc5)CC4)c3)cc21,0.0
+[NH3+][C@@H](C[C@@H](C/C=C/c1ccc(Br)cc1)C(=O)[O-])C(=O)[O-],0.0
+O=c1[nH]c2cc(-n3ccnc3)c([N+](=O)[O-])cc2nc1[O-],0.0
+[NH3+][C@@H](C[C@@H](C/C=C/c1ccc(C(F)(F)F)cc1)C(=O)[O-])C(=O)[O-],0.0
+COc1cccc(/C=C/C[C@H](C[C@H]([NH3+])C(=O)[O-])C(=O)[O-])c1,0.0
+[NH3+][C@@H](C[C@@H](C/C=C/c1ccccc1)C(=O)[O-])C(=O)[O-],0.0
+CSc1ccc(/C=C/C[C@H](C[C@H]([NH3+])C(=O)[O-])C(=O)[O-])cc1,0.0
+[NH3+][C@@H](Cn1c(=O)c(=O)[nH]c2ccccc21)C(=O)[O-],0.0
+[NH3+][C@@H](Cn1c(=O)[nH]c(=O)c2ccccc21)C(=O)[O-],0.0
+O=c1[nH]c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2cc1P(=O)([O-])[O-],0.0
+CC(C)N1CCc2c([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c3c2C1,0.0
+CCN1CCc2c(c([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c23)C1,0.0
+CC[C@H](C)N1CCc2c([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c3c2C1,0.0
+COc1ccccc1/C=C/C[C@H](C[C@H]([NH3+])C(=O)[O-])C(=O)[O-],0.0
+CC[C@H](C)N1CCc2c(Br)cc3[nH]c(=O)c(=O)[nH]c3c2C1,0.0
+CC[C@H](C)CN1CCc2c([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c3c2C1,0.0
+CCN1CCc2c([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c3c2C1,0.0
+O=C([O-])Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccc(C[NH2+]CCCc4ccccc4)c3)cc21,0.0
+CN1CCc2c(c([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c23)C1,0.0
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+O=C(NO)c1ccc(CNC(=O)c2ccc3ccccc3c2)cc1,0.0
+O=C(/C=C/c1ccc(C[N@H+]2CC[C@H](c3c[nH]c4ccccc43)CC2)cc1)NO,0.0
+Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(N2CCC3(CC[NH2+]C3)CC2)nc1,0.0
+O=C(/C=C/c1ccc(C[N@@H+](CCc2c[nH]c3ccccc23)C2CCCCC2)cc1)NO,0.0
+O=C(NO)c1ccc(CNC(=O)c2ccc(-c3ccccc3)cc2)cc1,0.0
+O=C(/C=C/c1ccc(C[N@H+]2CCc3c([nH]c4ccccc34)C2)cc1)NO,0.0
+O=CN(O)CCCCCC(C(=O)Nc1ccc2ncccc2c1)C(=O)Nc1ccc2ncccc2c1,0.0
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+O=C(/C=C/c1ccc(C[N@@H+](CCc2c[nH]c3ccccc23)C2CCOCC2)cc1)NO,0.0
+O=C(CCCCCC(=O)c1ncco1)Nc1cccc(-c2ccccc2)c1,0.0
+O=C(NO)c1ccc(CN2c3ccccc3NC(=O)[C@H]2CCc2ccccc2)cc1,0.0
+O=C(NO)c1ccc(CNC(=O)c2cccc3ccccc23)cc1,0.0
+O=C(NC[C@H]1CC[C@H](C(=O)NO)CC1)c1ccc(-c2ccccc2)cc1,0.0
+O=C(/C=C/c1ccc(C[NH2+]CCc2c[nH]c3ccc(OCc4ccccc4)cc23)cc1)NO,0.0
+O=C(/C=C/c1ccc(C[NH2+]CCn2c3ccccc3c3ccccc32)cc1)NO,0.0
+O=C(CCCCc1cc(C(=O)NO)no1)Nc1cnc2ccccc2c1,0.0
+O=C(/C=C/c1ccc(CNC(=O)c2ccc(N3CCCC3)cc2)cc1)NO,0.0
+O=C(CCCCCCC(=O)c1ncco1)Nc1cccc(-c2ccccc2)c1,0.0
+CC(=O)CCCCC[C@H](NC(=O)[C@H]1CC[N@H+](C)CC1)c1ncc(-c2ccc3ccccc3c2)[nH]1,0.0
+Nc1ccc(-c2ccsc2)cc1NC(=O)c1ccc(N2CCC3(CC[NH2+]C3)CC2)nc1,0.0
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+O=C(/C=C/c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O)NO,0.0
+[NH3+][C@@H](Cc1ccccc1)C(=O)Nc1ccccc1-c1ccc(NC(=O)CCCCCCC(=O)NO)cc1,0.0
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+O=C(NO)c1ccc(CN2c3ccccc3NC(=O)[C@H]2Cc2cccs2)cc1,0.0
+O=C1CN(Cc2ccc(C(=O)NO)cc2)c2ccccc2N1,0.0
+O=C(/C=C/c1ccc(C[N@@H+](CCCc2ccccc2)Cc2cccnc2)cc1)NO,0.0
+O=C(/C=C/c1ccc(C[N@@H+](CCCc2ccccc2)Cc2ccccn2)cc1)NO,0.0
+Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1,0.0
+O=C(/C=C/c1ccc(C[NH2+]Cc2cc3ccccc3[nH]2)cc1)NO,0.0
+Cc1c(-c2ccccc2)[nH+]c(-c2cccc(/C=C/C(=O)NO)c2)n1CCc1ccccc1,0.0
+O=C(NO)c1ccc(CNC(=O)c2ccc3ccccc3c2)cc1,0.0
+O=C(/C=C/c1ccc(C[N@H+]2CC[C@H](c3c[nH]c4ccccc43)CC2)cc1)NO,0.0
+O=C(/C=C/c1ccc(C[N@@H+](CCc2c[nH]c3ccccc23)C2CCCCC2)cc1)NO,0.0
+O=C(NO)c1ccc(CNC(=O)c2ccc(-c3ccccc3)cc2)cc1,0.0
+O=C(/C=C/c1ccc(C[N@H+]2CCc3c([nH]c4ccccc34)C2)cc1)NO,0.0
+O=CN(O)CCCCCC(C(=O)Nc1ccc2ncccc2c1)C(=O)Nc1ccc2ncccc2c1,0.0
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+O=C(/C=C/c1ccc(C[N@@H+](CCc2c[nH]c3ccccc23)C2CCOCC2)cc1)NO,0.0
+O=C(/C=C/c1ccc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2ccccc2)cc1)NO,0.0
+O=C(CCCCCC(=O)c1ncco1)Nc1cccc(-c2ccccc2)c1,0.0
+O=C(NO)c1ccc(CN2c3ccccc3NC(=O)[C@H]2CCc2ccccc2)cc1,0.0
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+O=C(NO)c1cnc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)nc1,0.0
+C[C@@H](c1ccccc1)n1c(-c2cccc(/C=C/C(=O)NO)c2)nc2ccccc21,0.0
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+O=C(NC[C@H]1CC[C@H](C(=O)NO)CC1)c1ccc(-c2ccccc2)cc1,0.0
+O=C(/C=C/c1ccc(C[NH2+]CCc2c[nH]c3ccc(OCc4ccccc4)cc23)cc1)NO,0.0
+O=C(/C=C/c1cccc(-c2nc3ccccc3n2CCCc2ccccc2)c1)NO,0.0
+O=C(/C=C/c1ccc(C[NH2+]CCn2c3ccccc3c3ccccc32)cc1)NO,0.0
+O=C(/C=C/c1ccc(CNC(=O)c2ccc(N3CCCC3)cc2)cc1)NO,0.0
+O=C(/C=C/c1cccc(-c2nc3ccccc3n2CC[NH+]2CCCC2)c1)NO,0.0
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+O=C(/C=C/c1ccc(C(=O)N/N=C/c2ccc(O)c(O)c2O)cc1)NO,0.0
+O=C(/C=C/c1ccc(C[NH2+]CCc2ccc3c(c2)OCO3)cc1)NO,0.0
+O=C(/C=C/c1cccc(C(=O)c2cc3ccccc3o2)c1)NO,0.0
+O=C(/C=C/c1cccc(-c2nc3ccccc3n2-c2ccccc2)c1)NO,0.0
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+O=C(/C=C/c1ccc(CNC(=O)c2ccc(N3CCN(Cc4cccnc4)CC3)cc2)cc1)NO,0.0
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+O=C(C=C1c2ccccc2-c2ccccc21)NCCCCCC(=O)NO,0.0
+O=C(/C=C/c1ccc(C[NH2+]Cc2cc3ccccc3[nH]2)cc1)NO,0.0
+O=C(/C=C/c1ccc(-c2cc(CN3CCOCC3)on2)cc1)NO,0.0
+O=C(CCCCCCc1nnc(-c2ccc(-c3ccccc3)cc2)o1)c1ncco1,0.0
+O=C(NCCCNC(=O)c1ccc2cc(O)c(O)cc2c1)c1ccc2cc(O)c(O)cc2c1,0.0
+O=C([O-])C(=O)CC(=O)c1ccc2c(c1)c(=O)c(C(=O)/C=C(\[O-])C(=O)[O-])cn2Cc1ccc(F)cc1,0.0
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+O=C(NCc1ccccn1)c1c2c(c([O-])c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2,0.0
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+O=C1/C(=C/c2ccc(O)c(O)c2)CCC/C1=C\c1ccc(O)c(O)c1,0.0
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+O=C([O-])C(=O)CC(=O)c1cccc(OCc2ccccc2COc2cccc(C(=O)/C=C(\[O-])C(=O)[O-])c2)c1,0.0
+O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1[C@H](O)C[C@@](O)(C(=O)[O-])C[C@@H]1OC(=O)/C=C/c1ccc(O)c(O)c1,0.0
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+O=C1/C(=C/c2ccc(O)c(O)c2)COC/C1=C\c1ccc(O)c(O)c1,0.0
+O=C1c2c(c(C(=O)N3CCOCC3)c3cccnc3c2[O-])CN1Cc1ccc(F)cc1,0.0
+CCN1CCN(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c3ncccc23)C(=O)C1=O,0.0
+O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12,0.0
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+O=C([O-])C(=O)CC(=O)c1cn(Cc2ccccc2F)c(=O)n(Cc2ccccc2F)c1=O,0.0
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+O=C([O-])C(=O)CC(=O)c1cccc(OCc2ccccc2)c1,0.0
+O=C([O-])C(=O)CC(=O)c1cn(Cc2ccccc2)c(=O)n(Cc2ccccc2)c1=O,0.0
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+O=c1oc2c(c(O)c1[C@@H](c1cccc([N-]S(=O)(=O)/C=C/c3ccccc3)c1)C1CC1)CCCCCC2,0.0
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+C[NH+]1CCN(Cc2cccc(Nc3nccc(-c4ccc([N-]S(C)(=O)=O)cc4)n3)c2)CC1,0.0
+C[NH+]1CCN(c2ccc(-c3cnc4cccc(-c5cc(F)c(CN6CCOCC6)c(F)c5)c4n3)cc2)CC1,0.0
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+C[C@H](Nc1nc(-n2c[nH+]c3ccncc32)nc2c1cc(C(=O)N1CCOCC1)n2C)c1ccccc1,0.0
+C[NH+]1CCN(c2ccc(Nc3nccc(-c4ccc(C(=O)NCC#N)cc4)n3)cc2)CC1,0.0
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+O=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3cccc(N4CCOCC4)c3)n2)c1,0.0
+C[NH+]1CCN(c2ccc(Nc3ncc4c(=O)n(-c5c(Cl)cccc5Cl)c5nc6ccccc6n5c4n3)cc2)CC1,0.0
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+FC(F)(CNc1cccc2oc(Cc3ccccc3-n3cnnn3)nc12)c1ccccn1,0.0
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+NC(=[NH2+])c1ccc(C[C@@H](NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCC2)cc1,0.0
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+[NH3+][C@H]1CC[C@H](CNC(=O)[C@@H]2CCCN2C(=O)CC2c3ccccc3CCc3ccccc32)CC1,0.0
+Cc1cc2oc(Cc3ccccc3-n3cncn3)nc2c(NCC(F)(F)c2cccc[n+]2[O-])n1,0.0
+NC(=[NH2+])N1CCC(CC(=O)[C@@H]2Cc3cccc4c3N2C(=O)[C@@H](NS(=O)(=O)c2ccc3c(c2)CCO3)CC4)CC1,0.0
+NNC(=[NH2+])c1ccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCC2)cc1,0.0
+Clc1ccc(-n2cncn2)c(Cc2nc3c(NCC[C@@H]4CCCC[NH2+]4)nccc3o2)c1,0.0
+Cc1ccc(NS(=O)(=O)c2cccc3ccccc23)c(O)c1CC(=O)NCc1ccc(C(N)=[NH2+])cc1,0.0
+O=C1Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)C[NH2+]CCC[NH2+]CCc2ccccc2CN1,0.0
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+NC(N)=NS(=O)(=O)c1ccc(NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1,0.0
+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+])c1cccc(C[C@@H](NS(=O)(=O)c2cccc(-c3ccc(Cl)cc3)c2)C(=O)N2CCC(CC[NH3+])CC2)c1,0.0
+Cc1[nH+]c(N)ccc1CNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccc(F)c3ccccc23)c1F,0.0
+O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1ncccc1-n1cnnn1,0.0
+NC(=[NH2+])c1ccc(C(=O)NC[C@@H]2CCCN2C(=O)[C@H](CO)NS(=O)(=O)c2ccc3ccccc3c2)cc1,0.0
+[O-][n+]1ccccc1C(F)(F)CNc1nccc2oc(Cc3ccccc3N3CNC=N3)nc12,0.0
+[NH3+][C@H]1CC[C@H](CNC(=O)[C@@H]2CCCN2C(=O)C[C@@H](c2ccccc2)C2CCCCC2)CC1,0.0
+Cc1[nH+]c(N)ccc1CNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccc(Cl)cn2)c1F,0.0
+Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cc(Cl)ccc1-n1cnnn1,0.0
+Cn1c(CNc2ccc(C(N)=[NH2+])cc2)nc2cc(C(=O)N(CCC(=O)[O-])c3ccccc3)ccc21,0.0
+CC1CCN(C(=O)N(Cc2cccc(C(N)=[NH2+])c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1,0.0
+[NH3+][C@H](Cc1ccccn1)C(=O)N1CCC[C@H]1CC(=O)NCc1cc(Cl)ccc1-n1cnnn1,0.0
+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)Cc2cccc(Oc3ccccc3)c2)CC1,0.0
+CC(=[NH2+])N1CCC(Oc2ccc3c(nc(C)n3Cc3ccc4ccc(C(N)=[NH2+])cc4c3)c2[N+](=O)[O-])CC1,0.0
+CN(C)C(=O)COc1ccc2c3ccccc3n(Cc3ccc4ccc(C(N)=[NH2+])cc4c3)c2c1,0.0
+CC(=[NH2+])N1CCC(Oc2ccc(NCc3ccc4ccc(C(N)=[NH2+])cc4c3)cc2[N+](=O)[O-])CC1,0.0
+O=C([O-])[C@@H]1[C@@H](CC2CC[NH2+]CC2)C(=O)N1C(=O)N1CCN(C(=O)CCCc2ccc3ccccc3c2)CC1,0.0
+CCc1nc2ccc(OC3CCN(C(C)=[NH2+])CC3)cc2n1Cc1ccc(-c2cccc(C(N)=[NH2+])c2)cc1,0.0
+NC(=[NH2+])c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(c3ccccc3)CC2)c1,0.0
+FC(F)(CNc1nccc2oc(Cc3ccccc3-n3cnnn3)nc12)[C@@H]1CCCC[NH2+]1,0.0
+CC(=[NH2+])N1CCC(Oc2ccc3nc(CCC(N)=O)n(Cc4ccc5ccc(C(N)=[NH2+])cc5c4)c3c2)CC1,0.0
+NC(=[NH2+])c1ccc(-n2c3ccccc3c3ccc(OCc4ccc5ccc(C(N)=[NH2+])cc5c4)cc32)cc1,0.0
+NC(=[NH2+])c1ccc2[nH]cc([C@@H](Cc3ccccc3)C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)c2c1,0.0
+CCOC(=O)c1cc2ccc(OC3CCN(C(C)=[NH2+])CC3)cc2n1Cc1ccc2ccc(C(N)=[NH2+])cc2c1,0.0
+NC(=[NH2+])c1ccc2cc(C(=O)Nc3ccc4c(c3)C(C3CCCC3)=NCC4)ccc2c1,0.0
+NC(=[NH2+])c1ccc(O)c(/C=C/CNC(=O)c2ccc(-c3cccc(S(N)(=O)=O)c3)cc2)c1,0.0
+CN1CC[NH+]=C1c1cccc(Oc2nc(Oc3cc(C(N)=[NH2+])ccc3O)c(F)c(O[C@H]3C[NH2+][C@H](C(=O)[O-])C3)c2F)c1,0.0
+CCc1nc2cc(OC3CCN(C(C)=[NH2+])CC3)ccc2n1Cc1ccc(-c2cccc(C(N)=[NH2+])c2)cc1,0.0
+CC(=[NH2+])N1CCC(Oc2ccc(NCc3cccc(-c4cccc(C(N)=[NH2+])c4)c3)cc2[N+](=O)[O-])CC1,0.0
+NC(=[NH2+])c1ccc2[nH]cc([C@@H](Cc3ccccc3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3F)c2c1,0.0
+CC(C)[C@H]1[NH2+]CCc2ccc(NC(=O)c3ccc4cc(C(N)=[NH2+])ccc4c3)cc21,0.0
+O=C([O-])[C@@H]1[C@@H](CC2CC[NH2+]CC2)C(=O)N1C(=O)N1CCN(C(=O)Cc2ccc(OCc3ccccc3)cc2)CC1,0.0
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+O=C([O-])C[N@H+]1CCCC[C@H]1CCNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12,0.0
+O=C([O-])[C@@H]1[C@@H](CC2CC[NH2+]CC2)C(=O)N1C(=O)N1CCN(C(=O)Cc2cccc(Oc3ccccc3)c2)CC1,0.0
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+[NH3+]Cc1cccc(C2CCN(C(=O)c3cn(-c4nccs4)c4ccccc34)CC2)c1,0.0
+O=C([O-])[C@@H]1[C@@H](CC2CC[NH2+]CC2)C(=O)N1C(=O)N1CCN(C(=O)CCCCc2ccccc2)CC1,0.0
+NC(=[NH2+])c1ccc2oc(C(=O)N3CCN(C(=O)COc4ccc(OCC(=O)N5CCCCC5)cc4)CC3)cc2c1,0.0
+O=C(NCc1ccc(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)cc1)OCc1ccccc1,0.0
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+O=C([O-])[C@@H]1[C@@H](CC2CC[NH2+]CC2)C(=O)N1C(=O)N1CCN(C(=O)CCCCCc2ccccc2)CC1,0.0
+O=C([O-])[C@@H]1[C@@H](CC2CC[NH2+]CC2)C(=O)N1C(=O)N1CCN(C(=O)Cc2ccc3ccccc3c2)CC1,0.0
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+[NH3+]Cc1cccc(NC(=O)CN2CCCC[C@@H](NC(=O)c3ccc(C4CCCCC4)cc3)C2=O)c1,0.0
+O=C([O-])[C@@H]1[C@@H](CC2CC[NH2+]CC2)C(=O)N1C(=O)N1CCN(C(=O)Cc2ccc3c(c2)CCCC3)CC1,0.0
+NC(=[NH2+])N1CCC[C@@H](C[C@H]2C(=O)N(C(=O)N3CCN(C(=O)CCCCCC4CCCCC4)CC3)[C@@H]2C(=O)[O-])C1,0.0
+O=C([O-])[C@@H]1[C@@H](CC2CC[NH2+]CC2)C(=O)N1C(=O)N1CCN(C(=O)Cc2ccc(-c3ccccc3)cc2)CC1,0.0
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+Cc1cccc(CCC(=O)N2CCN(C(=O)N3C(=O)[C@H](CC4CC[NH2+]CC4)[C@H]3C(=O)[O-])CC2)c1,0.0
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+[NH3+]Cc1cccc(C2CCN(C(=O)c3cn(CC4CCCCC4)c4ccccc34)CC2)c1,0.0
+O=C([O-])[C@@H]1[C@@H](CC2CC[NH2+]CC2)C(=O)N1C(=O)N1CCN(C(=O)CCCCCCc2cccc3ccccc23)CC1,0.0
+O=C(CCc1ccccc1)Nc1ccc(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)cc1,0.0
+O=C([O-])[C@@H]1[C@@H](CC2CC[NH2+]CC2)C(=O)N1C(=O)N1CCN(C(=O)CCCCCCCc2ccccc2)CC1,0.0
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+[NH3+]CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2ccc(C(=O)NCc3ccccc3)cc2)n1,0.0
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+O=C(NCc1ccc(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)cc1)Nc1ccccc1,0.0
+O=C([O-])[C@@H]1[C@@H](CC[C@@H]2CCC[NH2+]C2)C(=O)N1C(=O)N1CCN(C(=O)CCCCCc2ccccc2)CC1,0.0
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+NC(=[NH2+])c1ccc2cc([C@@H]3C[C@@H]3c3ccc4c(c3)C(C3CCCCC3)=NCC4)ccc2c1,0.0
+NC(=[NH2+])c1ccc(NC(=O)c2cc3cc4ccccc4cc3cc2O)cc1,0.0
+NC(=[NH2+])c1ccc2cc(C(=O)Nc3ccc4c(c3)[C@@H](C3CCCC3)[NH2+]CC4)ccc2c1,0.0
+NC(=[NH2+])c1ccc2cc(C(=O)Nc3ccc4c(c3)C(C3CCCC3)=NCC4)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=C/c3ccc4c(c3)CC[NH2+]C4)ccc2c1,0.0
+NC(=[NH2+])c1ccc2cc(C(=O)Nc3cccc(Oc4ccccc4)c3)ccc2c1,0.0
+CC(C)[C@H]1[NH2+]CCc2ccc(NC(=O)c3ccc4cc(C(N)=[NH2+])ccc4c3)cc21,0.0
+Cc1ccc(C[N@@H+]2CCc3cc(NC(=O)c4ccc5cc(C(N)=[NH2+])ccc5c4)ccc3C2)cc1,0.0
+NC(=[NH2+])c1ccc2cc(C(=O)Nc3ccc4c(c3)CCCN4)ccc2c1,0.0
+NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)NC3(C(=O)[O-])CCC3)cc12,0.0
+CC(C)C1=NCCc2ccc(NC(=O)c3ccc4cc(C(N)=[NH2+])ccc4c3)cc21,0.0
+CCS(=O)(=O)c1cc(-c2cc(C(=O)Nc3ccccc3)cc3ccc(C(N)=[NH2+])cc23)co1,0.0
+NC(=[NH2+])c1ccc2cc(C(=O)Nc3ccc4c(c3)CCC4)ccc2c1,0.0
+CC(C)C1=NCCc2cc([C@@H]3C[C@@H]3c3ccc4cc(C(N)=[NH2+])ccc4c3)ccc21,0.0
+NC(=[NH2+])c1ccc2nc(-c3cccc(Oc4ccccc4)c3O)[nH]c2c1,0.0
+CC[C@@H]1CNCc2ccc(NC(=O)c3ccc4cc(C(N)=[NH2+])ccc4c3)cc21,0.0
+NC(=[NH2+])c1ccc2cc(CCc3ccc4c(c3)CC[NH2+]C4)ccc2c1,0.0
+CC(C)[C@@H]1c2cc([C@@H]3C[C@@H]3c3ccc4cc(C(N)=[NH2+])ccc4c3)ccc2CC[N@@H+]1C,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(=[NH2+])c1ccc2[nH]c(-c3cccc(OC4CCCC4)c3O)cc2c1,0.0
+CC(C)C1=NCCc2ccc(NC(=O)c3cc(Nc4ncccn4)c4cc(C(N)=[NH2+])ccc4c3)cc21,0.0
+NC(=[NH2+])c1ccc2cc(C(=O)Nc3ccc4c(c3)OCO4)ccc2c1,0.0
+NC(=[NH2+])c1ccc2cc(CCc3ccccc3)cc(Nc3ncccn3)c2c1,0.0
+NC(=[NH2+])c1ccc2cc(CCc3ccccc3)cc(-c3ccoc3)c2c1,0.0
+NC(=[NH2+])c1ccc2cc(C(=O)Nc3cccc(CC4CCCC4)c3)ccc2c1,0.0
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+NC(=[NH2+])c1ccc2cc(/C=C/c3cccc(CCO)c3)ccc2c1,0.0
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+NC(=[NH2+])c1ccc2[nH]c(-c3cc(Cc4nnn[n-]4)cc(Br)c3O)c(Cc3ccccc3)c2c1,0.0
+NC(=[NH2+])c1ccc2[nH]c(-c3cc(CCCC(=O)[O-])cc(Br)c3O)c(Cc3ccccc3)c2c1,0.0
+NC(=[NH2+])c1ccc2nc(-c3cc(Cl)cc(-c4cccc(N)c4)c3O)[nH]c2c1,0.0
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+CNc1ncc2cc(-c3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc3C)ccc2n1,0.0
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+O=C1NC(=O)c2c1c(-c1ccccc1)cc1sc3ccc(O)cc3c21,0.0
+O=C1NC(=O)c2c1c(-c1ccccc1)cc1c2c2cc(O)ccc2n1CCCn1cc[nH+]c1,0.0
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+O=C1NC(=O)c2c1c(-c1ccc[nH]1)cc1[nH]c3ccc(O)cc3c21,0.0
+O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1[nH]c3cc(CCCCN4CCOCC4)c(O)cc3c21,0.0
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+O=C1NC(=O)c2c1c(-c1c(Cl)cccc1Cl)cc1c2c2cc(O)ccc2n1CCCC(=O)n1ccnc1,0.0
+O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCC(=O)N1CCOCC1,0.0
+O=C([O-])CCn1c2ccc(O)cc2c2c3c(ccc21)C(=O)NC3=O,0.0
+O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCN1CCOCC1,0.0
+O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCCC(=O)n1ccnc1,0.0
+O=C1NC(=O)c2c1ccc1c2c2cc(O)ccc2n1CCCNc1ccccc1,0.0
+O=C1NC(=O)c2c1c(-c1c(Cl)cccc1Cl)cc1c2c2cc(O)ccc2n1CCCNc1ccccc1,0.0
+O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CC/C([O-])=N/S(=O)(=O)c1ccccc1,0.0
+O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCC(=O)n1ccnc1,0.0
+O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCn1ccnc1,0.0
+O=C1NC(=O)c2c1ccc1c2c2cc(O)ccc2n1CCCC(=O)n1ccnc1,0.0
+O=C1NC(=O)c2c1ccc1c2c2cc(O)ccc2n1CCCC(=O)N1CCOCC1,0.0
+O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCS(=O)(=O)n1ccnn1,0.0
+C[NH+]1CCN(CCCn2c3ccc(O)cc3c3c4c(ccc32)C(=O)NC4=O)CC1,0.0
+O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1[nH]c3cc(CCCC[NH+]4CCCC4)c(O)cc3c21,0.0
+O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CC[S@](=O)c1nc[nH]n1,0.0
+O=C1NC(=O)c2c1c(-c1c(Cl)cccc1Cl)cc1c2c2cc(O)ccc2n1CCN1CCOCC1,0.0
+O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1[nH]c3ccc(O)cc3c21,0.0
+O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1oc3ccc(O)cc3c21,0.0
+O=C1NC(=O)c2c1ccc1c2c2cc(O)ccc2n1CCC(=O)n1ccnc1,0.0
+O=C1NC(=O)c2c1c(-c1c(Cl)cccc1Cl)cc1c2c2cc(O)ccc2n1CCC(=O)N1CCOCC1,0.0
+O=C1C=C([O-])C(=O)C(CCc2cccc(CCc3ccccc3)c2)=C1O,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)c3ccc(F)c4ccccc34)[C@H]21)C(C)(C)C,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)C(c3ccccc3)c3ccccc3)[C@H]21)C(C)(C)C,0.0
+C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3cccc4ccccc34)[C@H]21)C(C)(C)C,0.0
+CC(C)[C@@H](NC(=O)[C@H](C)[NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],0.0
+CC[C@H]([NH3+])C(=O)N[C@H]1CCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O,0.0
+C[C@H]([NH3+])C(=O)N[C@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],0.0
+C[C@H]([NH3+])C(=O)N[C@H]1CCC[C@H]2CC[C@@H](C(=O)NCc3ccccc3)N2C1=O,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
+C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3ccc(C)c4ccccc34)[C@H]21)C(C)(C)C,0.0
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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
+CC[C@H]([NH2+]C)C(=O)N[C@H]1CCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O,0.0
+CC(C)[C@H](NC(=O)[C@H](C)[NH3+])C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1,0.0
+C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3ccc4occc4c3)[C@H]21)C(C)(C)C,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
+C[NH2+][C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@H]3CCCc4ccccc43)N2C1=O,0.0
+C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3coc4ccccc34)[C@H]21)C(C)(C)C,0.0
+CC(C)[C@H](NC(=O)[C@H](C)[NH3+])C(=O)N(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],0.0
+C[C@H]([NH3+])C(=O)N[C@H]1CC[C@@H]2CC[C@@H](C(=O)NCc3ccccc3)N2C1=O,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]1CCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O,0.0
+C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)N(C)c3ccc(F)cc3)[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)NCc3ccccc3)N2C1=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)N1CC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],0.0
+CC[C@H]([NH3+])C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)c1ccccc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1,0.0
+CC(C)[C@H](NC(=O)[C@H](C)[NH3+])C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1,0.0
+C[NH2+][C@@H](C)C(=O)N[C@H]1Cc2ccccc2[C@H]2CC[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O,0.0
+C[NH2+][C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H]3CCc4ccccc43)N2C1=O,0.0
+C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)N(C)c3ccccc3)[C@H]21)C(C)(C)C,0.0
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+C[NH2+][C@@H](C)C(=O)N[C@H]1CCCC[C@H]2[C@@H](Cc3ccccc3)C[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O,0.0
+C[NH2+][C@@H](C)C(=O)N[C@H]1C/C=C\C[C@H]2[C@@H](Cc3ccccc3)C[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O,0.0
+CC[C@H]([NH3+])C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1C[N@H+](C)Cc1ccccc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1,0.0
+C[NH2+][C@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C,0.0
+C[NH2+][C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-])C(C)C,0.0
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+Cc1cccc(C)c1CNc1cc(-c2ccccn2)cn2c(C)c(C)[nH+]c12,0.0
+Nc1ncnc2nc(-c3ccc(C[N@H+]4CC[C@H](c5nc6ccc(F)cc6[nH]5)CC4)cc3)c(-c3ccccc3)cc12,0.0
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+Cc1cccc(C)c1-n1c(=O)c2cnc(Nc3ccc(N4CC[NH+](C)CC4)cc3)nc2n2c3ccccc3nc12,0.0
+CC[C@H]([NH3+])C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)C[NH3+])CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1,0.0
+CCn1c(-c2nonc2N)nc2cnc(Oc3cccc(NC(=O)c4ccc(OCCN5CCOCC5)cc4)c3)cc21,0.0
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+Oc1ccc(CC2=Cc3ccc(O)c(O)c3OC2)cc1O,0.0
+O=C(/C=C/c1ccc(C[NH2+]CCc2ccc3c(c2)OCO3)cc1)NO,0.0
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+[NH3+][C@@H]1CCN(Cc2ccn3ncnc(Oc4ccc(NC(=O)NC(=O)Cc5ccc(F)cc5)cc4F)c23)C[C@H]1O,0.0
+CC(=O)Nc1ccc(C(=O)[O-])cc1NC(N)=[NH2+],0.0
+CCCc1c(OCCCn2ccc3c(OC(C)(C)C(=O)[O-])cccc32)ccc2cc(C(=O)c3ccccc3)ccc12,0.0
+NC(=[NH2+])c1cccc(CNc2ccc3ccn(-c4cccc(C(N)=[NH2+])c4)c3c2)c1,0.0
+CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@@](C(=O)NCc1ccc(-c4nnn[n-]4)cc1)(C3)C2,0.0
+O=C([O-])Cc1nn(Cc2ccc(Br)cc2F)c(=O)c2c1CCCC2,0.0
+O=C(CN1c2ccccc2Sc2ccc(C(F)(F)F)cc21)c1cccc2ccccc12,0.0
+CCNC(=O)N1CC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1,0.0
+O=C1NC(=O)c2c1c(-c1cccnc1)cc1[nH]c3ccc(O)cc3c21,0.0
+O=C([O-])C(=O)Nc1cc(Cl)c(Oc2ccc(O)c(Cc3ccc(Cl)cc3)c2)c(Cl)c1,0.0
+NC(N)=Nc1ccc(NC(=O)c2cc3cc4ccccc4cc3cc2O)cn1,0.0
+O=C([O-])CNS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccccc2)cc1,0.0
+O=C(C=C1c2ccccc2-c2ccccc21)NCCCCCC(=O)NO,0.0
+C[C@@H](C(=O)[O-])c1cc(O)c2c(c1)CCc1ccccc1C2=O,0.0
+O=C(NO)c1ccc(-c2cccc3ccccc23)cc1,0.0
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+C[C@]1(C(=O)[O-])CCc2ccc(OCCCOc3ccc(C4CCCCC4)cc3Cl)cc2O1,0.0
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+O=C(Nc1ccc(Cl)cn1)c1ccccc1NCc1ccc(-n2ccccc2=O)cc1,0.0
+Cc1ccc(-c2cnc3ccccc3n2)cc1Nc1ncc2ccn(-c3ccccn3)c2n1,0.0
+CC(C)c1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])nn(-c2ccc(F)cc2)c1C(=O)NCc1ccccc1,0.0
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+CS(=O)(=O)[N-]c1ccc(-c2ccnc(Nc3ccc(CN4CCS(=O)(=O)CC4)cc3)n2)cc1,0.0
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+NC(=O)[C@@H]1CCC[N@H+]1Cc1cc(=O)oc2cc(OCc3ccccc3)ccc12,0.0
+CC(C)c1sc(-c2ccccc2)c(C2CCCCC2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-],0.0
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+CC1(C)C[C@@H](O)C[C@](C)(CNS(=O)(=O)c2ccc3oc4ccccc4c3c2)C1,0.0
+[NH3+][C@H]1CN(c2ccc3nnc(-c4ccc(F)cc4)n3n2)CC[C@@H]1c1cc(F)c(F)cc1F,0.0
+Oc1ccc(C2=COc3cc(O)ccc3C2)cc1,0.0
+NC1=[NH+][C@H](Cc2ccccc2)CCC1,0.0
+Cn1c(CNc2ccc(C(N)=[NH2+])cc2)nc2cc(C(=O)N(CCC(=O)[O-])c3ccccn3)ccc21,0.0
+O=C(Nc1cccc(-c2ccnc3cc(-c4ccncc4)nn23)c1)Nc1cccc(C(F)(F)F)c1,0.0
+O=c1[nH]c2ccccc2c(NCC2CC[NH2+]CC2)c1-c1nc2ccccc2[nH]1,0.0
+CC[C@@](C)(Cc1ccc(OCCCOc2ccc3c(C(F)(F)F)cc(=O)oc3c2C)cc1)C(=O)[O-],0.0
+Nc1[nH]c2cc3c(cc2[nH+]1)[C@H](Sc1ccc(S(=O)(=O)c2ccccc2)cc1)CCC3,0.0
+NC(=[NH2+])c1ccc2cc([C@H]3C[C@H]3c3ccc4c(c3)C(c3ccccc3)=[NH+]CC4)ccc2c1,0.0
+NS(=O)(=O)c1ccc(C2=C(c3ccc(Cl)c(Cl)c3)CC3(CC3)C2)cc1,0.0
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+COc1cc(CNC(=O)c2cc3c(=O)n(Cc4ccc(C(=O)[O-])cc4)cnc3cn2)ccn1,0.0
+O=C([O-])CCCCn1c2ccccc2c2ccccc21,0.0
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+O=C1C=C(c2cccc(-n3ccnc3)c2)Nc2ccc(-c3ccccc3F)cc2N1,0.0
+COc1cc2nccc(Oc3ccc(-c4ccc(Cc5ccccc5)nn4)cc3F)c2cc1OC,0.0
+Cc1cccc(-c2nc(-c3ccc(S(C)(=O)=O)cc3)sc2-c2ccnc(NC(=O)Cc3ccccc3)c2)c1,0.0
+Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@@](=O)([O-])O[C@H]3[C@H]2OC(=O)c2ccc(C(=O)c3ccccc3)cc2)c(=O)[nH]1,0.0
+Cc1oc(-c2ccc(-c3ncccn3)cc2)nc1CCOc1ccc(CCC(=O)[O-])c(CNC(=O)OC(C)C)c1,0.0
+O=C([O-])CNc1cccc(-c2ccccc2-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c1,0.0
+COc1ccc(CSc2nc([O-])cc(C(F)(F)F)n2)cc1,0.0
+O=C(CN1Cc2c(Cl)cccc2N(CCCc2ccccc2)S1(=O)=O)NO,0.0
+O=C(CN(Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1cccc2ccccc12)NO,0.0
+Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ncccc2c1C(=O)[O-],0.0
+O=C(NCc1ccn(-c2cc3[nH]c(=O)c(=O)[nH]c3cc2C(F)(F)F)c1)Nc1ccc(C(=O)[O-])cc1,0.0
+Cc1ccn(-c2ccc(-n3cccn3)cc2)c(=O)c1-c1ccc2nc(N)ncc2c1,0.0
+CC(C)(C)c1ccc(S(=O)(=O)N[C@H](Cc2cccc(C(N)=[NH2+])c2)C(=O)N2CCN(S(C)(=O)=O)CC2)cc1,0.0
+O=C([O-])c1sccc1S(=O)(=O)[N-]c1ccccc1[NH+]1CCCCC1,0.0
+O=C(N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+]Cc1cccc(C(F)(F)F)c1)c1cccc(N(c2cccnc2)[SH](=O)=O)c1,0.0
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+CN(c1ccccc1CNc1nc(Nc2ccc(S(C)(=O)=O)cc2)ncc1C(F)(F)F)S(C)(=O)=O,0.0
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+[NH3+][C@@H](CCC(=O)Nc1ccc(Oc2ccccc2)cc1)CN1C(=O)c2ccccc2C1=O,0.0
+Nc1nc(=O)c2[nH]cc(Cc3ccccn3)c2[nH]1,0.0
+O=c1c2cc(O)c(O)cc2c2cc(O)c(O)cc2n1Cc1ccc([N+](=O)[O-])cc1,0.0
+NC(=[NH2+])c1cc2c(/C=C/c3ccc4c(c3)OCO4)cccc2s1,0.0
+C[NH+]1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1,0.0
+Cc1ccc(O)cc1NC(=O)N(C)c1cc(Nc2ccc(N3CCOCC3)cc2)ncn1,0.0
+O=C(NO)[C@H](NCc1cccc(C(F)(F)F)c1)c1ccc(F)c(F)c1,0.0
+Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)c1c(F)cccc1F,0.0
+CCn1nnc(-c2ccc3c(=O)c4cc(O)ccc4oc3c2)n1,0.0
+C[C@@H]([NH3+])c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1,0.0
+O=C([O-])Cc1cc(=O)oc2c1ccc1ccccc12,0.0
+O=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,0.0
+CNc1ncc2cc(-c3cc(C(=O)Nc4cc(C(F)(F)F)ccc4N4CCN(C)C4=O)ccc3C)ccc2n1,0.0
+CS(=O)(=O)c1ccc(-c2nc3c(s2)CCN(C(=O)C[C@H]([NH3+])Cc2cc(F)ccc2F)C3)cc1,0.0
+CC[C@@H](NC(=O)c1ccc2cc(C)n(Cc3ccc(-c4ccccc4C(=O)[O-])cc3)c2c1)c1ccccc1,0.0
+C[NH2+][C@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C1CCCCC1,0.0
+CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)[O-])C(=O)COc1ccc2ccccc2c1,0.0
+O=C(NC(=S)Nc1ccc(O)c(-c2nc3ccccc3s2)c1)c1ccc([N+](=O)[O-])cc1,0.0
+[NH3+][C@H](C(=O)N1CCCC1)[C@H]1CC[C@H](NS(=O)(=O)c2ccc([N-]S(=O)(=O)CC(F)(F)F)cc2)CC1,0.0
+O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC(O)CC1)c1cc2cc(Cl)ccc2[nH]1,0.0
+Cc1cc(Oc2ccnc(Nc3cccc(N4CCOCC4)c3)c2)c(-c2ccccn2)nc1C,0.0
+CN(Cc1ccc(C(=O)NC(=O)[C@H]([NH3+])CCC(=O)[O-])cc1)c1cnc2[nH+]c(N)nc(N)c2c1,0.0
+Cc1oc(C)c(S(=O)(=O)Nc2cccs2)c1C(=O)[O-],0.0
+COC(=O)[C@]1(c2cccc(OCCc3ccc4ccccc4c3)c2)C[C@H]1C(=O)NO,0.0
+c1ccc(-c2cc(-c3nnn[n-]3)cnc2-c2ccc(C[NH2+]Cc3ccc(-c4csnn4)cc3)cc2)cc1,0.0
+Nc1ncnc2c1ncn2Cc1cc(OCC2CCCCC2)cc(O)c1O,0.0
+COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@@H](C)c2ccccc2)c2cccc(OCC(=O)[O-])c2)cc1OC,0.0
+NC(=O)c1ccccc1OCCc1ccc(F)c(C(=O)N2CCN(C(=O)C3CCCC3)CC2)c1,0.0
+O=C(CCc1ccc2c(ccc3[nH]ncc32)c1)Nc1ccccc1C(=O)[O-],0.0
+Fc1ccc(Nc2ncnc3nc(Nc4ccc(CN5CCOCC5)cc4)sc23)cc1Cl,0.0
+O=C(NCc1ccc(S(=O)(=O)N2CCC(n3nnc4ccccc43)CC2)s1)c1ccc(Cl)cc1,0.0
+Nc1[nH+]c(NC[C@H]2CCC[N@H+]2Cc2cc3ccccc3o2)nc2nc(-c3ccco3)nn12,0.0
+COc1cc2c(Nc3ccc(Cc4cccnc4)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1,0.0
+CC1(C)C(=O)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21,0.0
+O=C(CNc1c2c([nH+]c3ccccc13)CCCC2)NCC1CCN(c2ccccc2)CC1,0.0
+CC(C)CC(=O)c1ccc2c(c1)/C(=C/Nc1ccc(S(N)(=O)=O)cc1)C(=O)N2,0.0
+CC(C)CNC(=O)c1ccc(-c2ccc(-c3ccoc3)cc2C(=O)Nc2ccc(C(N)=[NH2+])cc2)c(C(=O)[O-])c1,0.0
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+O=P([O-])([O-])[C@](O)(Cc1cnc2ccccn12)[P@@](=O)([O-])O,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
+O=c1c2ccccc2c(S(=O)(=O)c2ccccc2)c([O-])n1Cc1ccccc1,0.0
+C[C@]1(O)CCC[C@H]1Oc1ncc(C(F)(F)F)cc1-c1ccc(S(C)(=O)=O)cc1,0.0
+Cc1c[nH]c2cccc(OC[C@@H](O)CN3CCN(C(c4ccccc4)c4ccccc4)CC3)c12,0.0
+O=C(N[C@H](Cc1cccc2ccccc12)C(=O)NCCc1c[nH]c[nH+]1)C1Cc2ccccc2C1,0.0
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+O=C1NC(=O)c2c1c1c3ccccc3n3c1c1c2c2ccccc2n1[C@@H]1O[C@H]3C[C@@H]1CO,0.0
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+CC(=O)C1=NN2c3cc(Cl)ccc3OC[C@H]2[C@@]1(CCC[NH+]1CCN(C(C)=O)CC1)c1ccccc1,0.0
+COc1ccc(-n2nc(C(F)(F)F)c3c(C)nn(-c4ccc(-c5ccccc5S(N)(=O)=O)cc4)c(=O)c32)cc1,0.0
+CC(=C/C=C\C(C)=C\C(=O)[O-])/C=C1\CCCc2ccccc21,0.0
+O=C1CCc2cc(-c3ccc(C(F)(F)F)cc3)ccc2N1,0.0
+COc1cc([C@@H](Nc2ccc(C(N)=[NH2+])cc2)C(=O)N[C@H](C(=O)[O-])c2ccccc2)ccc1OCc1ccccc1,0.0
+COc1cc(Cc2c(-c3ccc(OCC[N@@H+]4CCC[C@@H]4CO)cc3)sc3cc(O)ccc23)ccc1C[NH+]1CCCC1,0.0
+C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21C,0.0
+c1nc2c(NC3CCCCC3)nc(Nc3ccc(N4CCOCC4)cc3)nc2[nH]1,0.0
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+CC(C)c1cc(Sc2ccc(F)cc2)cc(-c2ccc(F)cc2)c1OC[C@@H](O)C[C@@H](O)CC(=O)[O-],0.0
+CC1=CC(C)(C)Nc2cc3oc4ccccc4c3cc21,0.0
+O=C(/C=C/c1ccc(CNC(=O)c2ccc(N3CCN(Cc4cccnc4)CC3)cc2)cc1)NO,0.0
+CS(=O)(=O)c1ccc(-c2cc(C(=O)[O-])c3ccc4c(c3n2)CCCC4)cc1,0.0
+NS(=O)(=O)c1ccccc1C(=O)[O-],0.0
+Fc1ccc(-c2ccc3c(c2)CC=C3c2ccncc2)cc1,0.0
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+C[NH+]1CCN(c2ccc(-c3cnn4c(-c5cc(NC(=O)c6cccc(C(F)(F)F)c6)ccc5F)ccnc34)cn2)CC1,0.0
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+CC[C@H](c1cccc(NC(=O)CCn2ccc3ccccc32)c1)c1c([O-])oc2ccccc2c1=O,0.0
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+O=C(Nc1ccc(O)c(O)c1)c1ccc2ccc(C(=O)[O-])c(O)c2n1,0.0
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+O=C(CO)N1CCN(c2cc(-c3ccncc3)c(-c3cccc4ccccc34)nn2)C[C@@H]1Cc1ccccc1,0.0
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+C[NH+]1CCN(c2nc(NCCCc3ccccc3)[nH+]c(N[C@@H]3CCc4cc(O)ccc4C3)n2)CC1,0.0
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