dGPredictor / data /decompose_vector_TEC_METS_radius2.json
vuu10's picture
Upload 25 files
f66c65e
{"C00390": {"cc(C)c(O)c(c)O": 2, "CCc(c(c)C)c(c)O": 1, "CCCC=C": 1, "CCCC(=C)C": 1, "C=CCc(c)c": 1, "cc(c)OC": 2, "cc(C)c(C)c(c)O": 1, "C=C(C)C": 3, "cOC": 2, "cCC=C(C)C": 1, "CC=C(C)C": 1, "CCC=C(C)C": 1, "cc(c)O": 2, "cc(O)c(OC)c(c)O": 2, "cc(c)C": 1, "CC=C(C)CC": 1}, "C00148": {"CC(C)[NH2+]CC": 1, "CC([NH2+])C(=O)[O-]": 1, "CCC[NH2+]C": 1, "CCC([NH2+]C)C(=O)[O-]": 1, "CCCC[NH2+]": 1, "CC(=O)[O-]": 2, "CC([NH2+])CCC": 1}, "C00940": {"CCC(N)=O": 1, "CC(C)=O": 1, "CCC(=O)C(=O)[O-]": 1, "CC(N)=O": 2, "CCCC(N)=O": 1, "CC(=O)[O-]": 2, "CC(=O)C(=O)[O-]": 1, "CCCC(C)=O": 1}, "C00149": {"CCC(O)C(=O)[O-]": 1, "CCC(=O)[O-]": 1, "CC(O)C(=O)[O-]": 1, "CC(C)O": 1, "CC(=O)[O-]": 4, "CC(O)CC(=O)[O-]": 1}, "C00944": {"CC(=O)C(O)C(C)O": 1, "CC(C)(O)CC(C)O": 1, "CCC(=O)C(C)O": 1, "CC(C)=O": 1, "CC(C)(O)C(=O)[O-]": 1, "CC(C)O": 2, "CC(O)C(O)CC": 1, "CC(=O)[O-]": 2, "CC(C)(O)CC(C)=O": 1, "CC(C)(C)O": 1, "CCC(O)(CC)C(=O)[O-]": 1}, "C14818": {"[Fe+2]": 1}, "C00437": {"CC(C)NC(C)=O": 1, "CC[NH3+]": 1, "CC(N)=O": 2, "CC(N)CCC": 1, "CNC(CC)C(=O)[O-]": 1, "CNC(C)=O": 1, "CC(N)C(=O)[O-]": 1, "CC(=O)[O-]": 2, "CCC[NH3+]": 1, "CCCC[NH3+]": 1}, "C00533": {"[N]": 1, "O": 1}, "C01755": {"C": 1, "N#C[S-]": 2}, "C00438": {"NC(N)=O": 2, "CNC(N)=O": 1, "CC(N)C(=O)[O-]": 1, "CCC(=O)[O-]": 1, "CC(C)NC(N)=O": 1, "CCC(NC)C(=O)[O-]": 1, "CC(=O)[O-]": 4, "CC(N)CC(=O)[O-]": 1}, "C00439": {"CCCC(=O)[O-]": 1, "CC([NH+])C(=O)[O-]": 1, "C[NH+]=CN": 1, "CCCC(C)[NH+]": 1, "C=[NH+]C(CC)C(=O)[O-]": 1, "CC(=O)[O-]": 4, "CCC(=O)[O-]": 1, "CC(C)[NH+]=CN": 1, "NC=[NH+]": 1}, "C00535": {"CC(=O)C=C(C)C": 1, "CCCC(C)O": 1, "CC(=O)CCC": 1, "CCC(O)C(C)(C)C": 1, "CC(C)=O": 1, "C=CC(=O)CC": 1, "C=C(C)CCC": 1, "CC(C)O": 1, "CC(C)(C)C(CC)C(C)C": 1, "CCCC(C)(C)C": 2, "CCC(C(C)C)C(C)C": 1, "CCCC(C)C": 3, "C=C(C)C(C)(CC)C(C)C": 1, "CC(C)(C)C": 2, "CCC(C(C)C)C(C)(C)C": 1, "CC=C(CC)C(C)(C)C": 1, "CCC(C)(C(C)C)C(C)O": 1}, "C00534": {"ccnc(c)C": 1, "cnc(C)c(c)O": 1, "cC[NH3+]": 1, "cc(C)c(C[NH3+])c(c)O": 1, "cncc(c)C": 1, "cc(c)O": 1, "cc(C)c(O)c(C)n": 1, "cCO": 1, "cc(C)n": 1, "cc(C)c(cn)CO": 1, "cc(c)C[NH3+]": 1, "cc(c)CO": 1}, "C01188": {"CC(C)C(=O)[O-]": 1, "CCO": 1, "CC(CO)C(=O)[O-]": 1, "CC(=O)[O-]": 2, "CC(C)C": 1, "CC(C)CO": 1}, "C01083": {"COC(OC)C(C)O": 2, "CC(O)C(O)C(O)O": 2, "CC(C)O": 6, "COC(CO)C(C)O": 2, "CC(O)OC(C)O": 1, "CCO": 2, "CC(O)CO": 2, "CC(O)C(O)C(C)O": 4, "CC(C)OC(C)O": 2}, "C03440": {"CC(C)[NH2+]CC": 1, "CC([NH2+])C(=O)[O-]": 1, "CCC([NH2+]C)C(=O)[O-]": 1, "CCC(O)C[NH2+]": 1, "CC([NH2+])CC(C)O": 1, "CC(C)O": 1, "CC(=O)[O-]": 2, "C[NH2+]CC(C)O": 1}, "C01185": {"Cc(c)c[n+](c)C": 1, "COC(CO)C(C)O": 1, "O=P([O-])([O-])O": 3, "CC(O)COP": 1, "cC(=O)[O-]": 2, "cc[n+](cc)C(C)O": 1, "CC(O)C(O)C([n+])O": 1, "CC(C)OC(C)[n+]": 1, "cc(c)C(=O)[O-]": 1, "CC(C)O": 2, "COP(=O)([O-])[O-]": 1, "c[n+](c)C(OC)C(C)O": 1, "CC(O)C(O)C(C)O": 1, "Cc(c)ccc": 1, "CCOP(=O)([O-])[O-]": 1, "cccc[n+]": 1, "ccc[n+](c)C": 1, "ccc(c[n+])C(=O)[O-]": 1}, "C06790": {"C=CCl": 1, "ClC=C(Cl)Cl": 2, "C=C(Cl)Cl": 2}, "C06793": {"C": 1, "C=CCl": 2}, "C00491": {"CC(C)[NH3+]": 2, "CC([NH3+])CSS": 2, "[NH3+]C(CS)C(=O)[O-]": 2, "CC([NH3+])C(=O)[O-]": 2, "CC(=O)[O-]": 4, "CCSSC": 2}, "C04421": {"CNC(CC)C(=O)[O-]": 1, "CC(N)=O": 1, "CC(N)CCC": 1, "CC(C)[NH3+]": 1, "CCCC(N)=O": 1, "CCC(=O)NC": 1, "CCC([NH3+])C(=O)[O-]": 1, "CCC(=O)[O-]": 1, "CC([NH3+])C(=O)[O-]": 1, "CC([NH3+])CCC": 1, "CC(N)C(=O)[O-]": 1, "CC(C)NC(C)=O": 1, "CC(=O)[O-]": 6, "CCCCC": 1, "CCCC(=O)[O-]": 1}, "C16688": {"CC(O)C(O)C(C)(O)O": 1, "COC(CO)C(C)O": 2, "O=P([O-])([O-])O": 3, "CC(O)CO": 1, "CC(O)OC(C)(C)O": 1, "CC(O)C(O)C(O)O": 1, "CCOP(=O)([O-])[O-]": 1, "CC(C)O": 5, "COC(OC)C(C)O": 1, "CC(C)OC(C)(C)O": 1, "CCO": 2, "COC(CO)(OC)C(C)O": 1, "CC(O)C(O)C(C)O": 3, "CC(O)COP": 1, "CC(O)(O)CO": 1, "CC(C)OC(C)O": 1, "COP(=O)([O-])[O-]": 1}, "C01087": {"CCC(O)C(=O)[O-]": 1, "CCCC(=O)[O-]": 1, "CCC(=O)[O-]": 1, "CC(O)C(=O)[O-]": 1, "CC(C)O": 1, "CC(=O)[O-]": 4, "CCCC(C)O": 1}, "C13827": {"ClC(Cl)Cl": 3, "C": 1}, "C00795": {"CC(O)C(O)CO": 1, "CC(C)O": 3, "CC(C)(O)O": 1, "CCO": 1, "CCOC(C)(C)O": 1, "CC(O)C(O)C(C)O": 1, "COC(O)(CO)C(C)O": 1, "CC(O)(O)CO": 1, "CC(O)C(O)C(C)(O)O": 1, "COCC(C)O": 1}, "C00794": {"CCO": 2, "CC(O)CO": 2, "CC(O)C(O)CO": 2, "CC(O)C(O)C(C)O": 2, "CC(C)O": 4}, "C00791": {"CNC(=N)N(C)C": 1, "CN(C)CC(N)=O": 1, "CC(=O)NC(=N)N": 1, "CCN(C)C(=N)N": 1, "CC(N)=O": 1, "CNC(=O)CN": 1, "N=C(N)N": 1, "CN(C)C": 1}, "C03926": {"CC(=O)C(O)C(C)O": 1, "CC(O)C(O)CO": 1, "CCC(=O)C(C)O": 1, "CC(C)=O": 1, "CCC(=O)[O-]": 1, "CCO": 1, "CC(O)CO": 1, "CC(C)O": 2, "CC(=O)CC(=O)[O-]": 1, "CC(=O)[O-]": 2}, "C00798": {"cn(c)C(OC)C(C)O": 1, "O=P([O-])(O)O": 4, "CSC=O": 1, "CNC(=O)C(C)O": 1, "cncnc": 1, "CC(O)C(O)C(n)O": 1, "cnc(c(c)n)n(c)C": 1, "CC(C)(C)C": 2, "cnc(N)c(c)n": 1, "NCCC(N)=O": 1, "cc(n)n(cn)C(C)O": 1, "O=P([O-])([O-])O": 3, "CC(N)=O": 2, "cc(N)ncn": 1, "CC(O)C(C)(C)CO": 1, "cnc(c(n)N)c(n)n": 1, "CCOP(=O)([O-])O": 2, "cncn(c)C": 1, "CC(O)C(OP)C(C)O": 1, "O=P([O-])(O)OP(=O)([O-])O": 1, "CCC(=O)NC": 1, "O=CS": 1, "CCCNC": 1, "CC(C)(C)COP": 1, "cc(n)ncn": 1, "CC(C)O": 2, "CCNC(C)=O": 2, "CC(C)OC(C)n": 1, "cc(c)ncn": 1, "COC(CO)C(C)O": 1, "CC(O)COP": 1, "CC(C)(C)C(O)C(N)=O": 1, "CSCCN": 1, "CC(C)OP(=O)([O-])[O-]": 1, "cc(n)N": 1, "COP(=O)([O-])[O-]": 1, "COP(=O)([O-])OP": 2, "CCSC=O": 1, "CNCCS": 1}, "C00227": {"CC(=O)OP(=O)([O-])[O-]": 1, "COP(=O)([O-])[O-]": 1, "CC(=O)O": 2, "CC(=O)OP": 1, "O=P([O-])([O-])O": 3}, "C00225": {"ccc[n+](c)C": 4, "ccc(cc)-c(c)c": 2, "c-c(c)cc[n+]": 4, "cc[n+](C)cc": 2, "c[n+](c)C": 2}, "C00224": {"cn(c)C(OC)C(C)O": 1, "O=P([O-])(O)O": 2, "CC(C)O": 2, "cncnc": 1, "CC(O)C(O)C(n)O": 1, "cnc(c(c)n)n(c)C": 1, "cnc(N)c(c)n": 1, "cc(n)n(cn)C(C)O": 1, "cc(N)ncn": 1, "O=S(=O)([O-])OP": 1, "CCOP(=O)([O-])O": 1, "cnc(c(n)N)c(n)n": 1, "O=P([O-])(O)OS(=O)(=O)[O-]": 1, "cncn(c)C": 1, "cc(n)ncn": 1, "CC(O)C(O)C(C)O": 1, "CC(C)OC(C)n": 1, "cc(c)ncn": 1, "COC(CO)C(C)O": 1, "CC(O)COP": 1, "cc(n)N": 1, "O=S(=O)([O-])O": 3, "COP(=O)([O-])OS": 1}, "C00222": {"CC(=O)[O-]": 2, "CC=O": 1, "CCC=O": 1, "O=CCC(=O)[O-]": 1, "CCC(=O)[O-]": 1}, "C01235": {"COC(OC)C(C)O": 1, "CC(O)C(O)C(O)O": 1, "CC(C)O": 8, "COC(CO)C(C)O": 1, "COC(C(C)O)C(C)O": 1, "CCO": 1, "CC(O)CO": 1, "CC(O)C(O)C(C)O": 7, "CC(C)OC(C)O": 2}, "C00385": {"c[nH]c(=O)[nH]c": 1, "c[nH]c([nH]c)c(c)n": 1, "cc(c)nc[nH]": 1, "cc(=O)[nH]c([nH])=O": 1, "c[nH]c(=O)c(c)n": 1, "cc([nH])=O": 1, "cc([nH])[nH]c([nH])=O": 1, "cnc[nH]c": 1, "cnc(c([nH])=O)c([nH])[nH]": 1, "[nH]c([nH])=O": 1, "cc([nH])[nH]cn": 1}, "C00387": {"cc(n)n(cn)C(C)O": 1, "cn(c)C(OC)C(C)O": 1, "CC(O)CO": 1, "nc(N)[nH]": 1, "CCO": 1, "cnc(N)[nH]c": 1, "CC(C)O": 2, "COC(CO)C(C)O": 1, "CC(O)C(O)C(n)O": 1, "c[nH]c(=O)c(c)n": 1, "cc(=O)[nH]c(n)N": 1, "cnc(c(c)n)n(c)C": 1, "cc(n)nc(N)[nH]": 1, "cc([nH])=O": 1, "CC(O)C(O)C(C)O": 1, "cnc(c([nH])=O)c(n)n": 1, "cncn(c)C": 1, "CC(C)OC(C)n": 1, "cc(c)ncn": 1}, "C18054": {"CC(C)[NH3+]": 1, "CC(=C)OC(C)C": 1, "C=C(C)C(=O)[O-]": 1, "C=CC=CC": 1, "C=C(O)C(=O)[O-]": 1, "CC(=C)O": 1, "COC(C=C)C(C)[NH3+]": 1, "CC=C(C(=O)[O-])C(C)[NH3+]": 1, "CC(C)=CC=C": 1, "CC(=O)[O-]": 4, "CC(=C)C([NH3+])C(C)O": 1, "C=C(OC)C(=O)[O-]": 1, "CC=CC(C)O": 1}, "C00499": {"NC(N)=O": 4, "NC(N)C(=O)[O-]": 1, "CNC(N)=O": 2, "CC(=O)[O-]": 2, "CNC(NC)C(=O)[O-]": 1, "CC(N)NC(N)=O": 2}, "C00546": {"CC(C)=O": 2, "CC=O": 1, "CC(=O)C=O": 2}, "C01326": {"C": 1, "N": 1}, "C00261": {"cc(c)C=O": 1, "cC=O": 1, "ccc(C=O)cc": 1, "ccccc": 3, "Cc(c)ccc": 2}, "C00366": {"c[nH]c(=O)[nH]c": 2, "c[nH]c(c([nH])=O)c([nH])[nH]": 1, "cc(=O)[nH]c([nH])=O": 1, "cc(c)[nH]c([nH])=O": 1, "cc([nH])=O": 1, "cc([nH])[nH]c([nH])=O": 2, "c[nH]c(=O)c(c)[nH]": 1, "c[nH]c([nH]c)c(c)[nH]": 1, "[nH]c([nH])=O": 2}, "C00364": {"nc([nH])=O": 1, "c[nH]c(=O)c(c)C": 1, "COC(CO)C(C)O": 1, "O=P([O-])([O-])O": 3, "CC(O)COP": 1, "Cc(cn)c([nH])=O": 1, "CCC(O)C(C)O": 1, "CCOP(=O)([O-])[O-]": 1, "ccn(c([nH])=O)C(C)O": 1, "CC(O)CC(n)O": 1, "cc(C)cn(c)C": 1, "cc(=O)[nH]c(n)=O": 1, "COP(=O)([O-])[O-]": 1, "cn(c)C(CC)OC": 1, "cc([nH])=O": 1, "CC(C)O": 1, "c[nH]c(=O)n(c)C": 1, "cc(c)C": 1, "CC(C)OC(C)n": 1}, "C00362": {"cc(n)n(cn)C(C)O": 1, "COC(CO)C(C)O": 1, "O=P([O-])([O-])O": 3, "CC(O)COP": 1, "CCC(O)C(C)O": 1, "nc(N)[nH]": 1, "cc(=O)[nH]c(n)N": 1, "cnc(N)[nH]c": 1, "c[nH]c(=O)c(c)n": 1, "CC(O)CC(n)O": 1, "CC(C)OC(C)n": 1, "cnc(c(c)n)n(c)C": 1, "cc(n)nc(N)[nH]": 1, "cn(c)C(CC)OC": 1, "cc([nH])=O": 1, "CC(C)O": 1, "CCOP(=O)([O-])[O-]": 1, "cnc(c([nH])=O)c(n)n": 1, "cncn(c)C": 1, "COP(=O)([O-])[O-]": 1, "cc(c)ncn": 1}, "C00363": {"nc([nH])=O": 1, "c[nH]c(=O)c(c)C": 1, "COC(CO)C(C)O": 1, "O=P([O-])(O)O": 5, "CC(O)COP": 1, "Cc(cn)c([nH])=O": 1, "CCC(O)C(C)O": 1, "O=P([O-])(O)OP(=O)([O-])O": 1, "ccn(c([nH])=O)C(C)O": 1, "CC(O)CC(n)O": 1, "cc(C)cn(c)C": 1, "cc(=O)[nH]c(n)=O": 1, "COP(=O)([O-])OP": 1, "cn(c)C(CC)OC": 1, "cc([nH])=O": 1, "CC(C)O": 1, "O=P([O-])(O)OP": 1, "c[nH]c(=O)n(c)C": 1, "cc(c)C": 1, "CC(C)OC(C)n": 1, "CCOP(=O)([O-])O": 1}, "C00009": {"P": 1, "O=P([O-])([O-])O": 4}, "C00008": {"cn(c)C(OC)C(C)O": 1, "O=P([O-])(O)O": 5, "CC(C)O": 2, "cncnc": 1, "CC(O)C(O)C(n)O": 1, "cnc(c(c)n)n(c)C": 1, "cnc(N)c(c)n": 1, "cc(n)n(cn)C(C)O": 1, "cc(N)ncn": 1, "CCOP(=O)([O-])O": 1, "cnc(c(n)N)c(n)n": 1, "O=P([O-])(O)OP": 1, "cncn(c)C": 1, "O=P([O-])(O)OP(=O)([O-])O": 1, "cc(n)ncn": 1, "CC(O)C(O)C(C)O": 1, "CC(C)OC(C)n": 1, "cc(c)ncn": 1, "COC(CO)C(C)O": 1, "CC(O)COP": 1, "cc(n)N": 1, "COP(=O)([O-])OP": 1}, "C00007": {"O": 2}, "C00006": {"cn(c)C(OC)C(C)O": 1, "CC(O)C(OP)C(n)O": 1, "cC(N)=O": 2, "CC(C)O": 3, "cncnc": 1, "cc(n)ncn": 1, "cnc(c(c)n)n(c)C": 1, "O=P([O-])(O)O": 4, "cnc(N)c(c)n": 1, "Cc(c)ccc": 1, "cc(n)n(cn)C(C)O": 1, "O=P([O-])([O-])O": 3, "CC(C)OC(C)[n+]": 1, "cc(N)ncn": 1, "CCOP(=O)([O-])O": 2, "cnc(c(n)N)c(n)n": 1, "cccc[n+]": 1, "cncn(c)C": 1, "ccc(c[n+])C(N)=O": 1, "O=P([O-])(O)OP(=O)([O-])O": 1, "COP(=O)([O-])[O-]": 1, "CC(O)C(O)C(C)O": 2, "Cc(c)c[n+](c)C": 1, "CC(C)OC(C)n": 1, "ccc[n+](c)C": 1, "cc(c)ncn": 1, "COC(CO)C(C)O": 2, "cc(c)C(N)=O": 1, "CC(O)COP": 2, "CC(O)C(O)C([n+])O": 1, "CC(C)OP(=O)([O-])[O-]": 1, "cc(n)N": 1, "COP(=O)([O-])OP": 2, "c[n+](c)C(OC)C(C)O": 1, "cc[n+](cc)C(C)O": 1}, "C00005": {"cn(c)C(OC)C(C)O": 1, "CC(O)C(OP)C(n)O": 1, "CC(=C)CC=C": 1, "CC(C)O": 3, "cncnc": 1, "cc(n)ncn": 1, "cnc(c(c)n)n(c)C": 1, "O=P([O-])(O)O": 4, "cnc(N)c(c)n": 1, "cc(n)n(cn)C(C)O": 1, "O=P([O-])([O-])O": 3, "CC(N)=O": 2, "cc(N)ncn": 1, "CCOP(=O)([O-])O": 2, "cnc(c(n)N)c(n)n": 1, "CCC=CN": 1, "O=P([O-])(O)OP(=O)([O-])O": 1, "CC(O)C(O)C(N)O": 1, "COC(CO)C(C)O": 2, "COP(=O)([O-])[O-]": 1, "CN(C)C(OC)C(C)O": 1, "CC(O)C(O)C(C)O": 2, "CC(C)OC(C)n": 1, "cc(c)ncn": 1, "CCC(=CN)C(N)=O": 1, "CN(C)C=CC": 1, "C=C(C)C(N)=O": 1, "CC(O)COP": 2, "CC(C)OP(=O)([O-])[O-]": 1, "cc(n)N": 1, "COP(=O)([O-])OP": 2, "C=CN(C=C)C(C)O": 1, "CC(C)=CN(C)C": 1, "cncn(c)C": 1, "CC(C)OC(C)N": 1}, "C00004": {"cn(c)C(OC)C(C)O": 1, "O=P([O-])(O)O": 4, "CC(=C)CC=C": 1, "CC(O)C(O)C(C)O": 2, "cncnc": 1, "CC(O)C(O)C(n)O": 1, "cnc(c(c)n)n(c)C": 1, "cnc(N)c(c)n": 1, "cc(n)n(cn)C(C)O": 1, "CC(N)=O": 2, "cc(N)ncn": 1, "CCOP(=O)([O-])O": 2, "cnc(c(n)N)c(n)n": 1, "CCC=CN": 1, "O=P([O-])(O)OP(=O)([O-])O": 1, "CC(O)C(O)C(N)O": 1, "COC(CO)C(C)O": 2, "CN(C)C(OC)C(C)O": 1, "cc(n)ncn": 1, "CC(C)O": 4, "CC(C)OC(C)n": 1, "cc(c)ncn": 1, "CCC(=CN)C(N)=O": 1, "CN(C)C=CC": 1, "C=C(C)C(N)=O": 1, "CC(O)COP": 2, "cc(n)N": 1, "COP(=O)([O-])OP": 2, "C=CN(C=C)C(C)O": 1, "CC(C)=CN(C)C": 1, "cncn(c)C": 1, "CC(C)OC(C)N": 1}, "C00003": {"cn(c)C(OC)C(C)O": 1, "O=P([O-])(O)O": 4, "cC(N)=O": 2, "CC(O)C(O)C(C)O": 2, "cncnc": 1, "CC(O)C(O)C(n)O": 1, "cnc(c(c)n)n(c)C": 1, "cnc(N)c(c)n": 1, "Cc(c)ccc": 1, "cc(n)n(cn)C(C)O": 1, "CC(C)OC(C)[n+]": 1, "cc(N)ncn": 1, "CCOP(=O)([O-])O": 2, "cnc(c(n)N)c(n)n": 1, "cccc[n+]": 1, "cncn(c)C": 1, "ccc(c[n+])C(N)=O": 1, "O=P([O-])(O)OP(=O)([O-])O": 1, "cc(n)ncn": 1, "CC(C)O": 4, "Cc(c)c[n+](c)C": 1, "CC(C)OC(C)n": 1, "ccc[n+](c)C": 1, "cc(c)ncn": 1, "COC(CO)C(C)O": 2, "cc(c)C(N)=O": 1, "CC(O)COP": 2, "CC(O)C(O)C([n+])O": 1, "cc(n)N": 1, "COP(=O)([O-])OP": 2, "c[n+](c)C(OC)C(C)O": 1, "cc[n+](cc)C(C)O": 1}, "C00002": {"cn(c)C(OC)C(C)O": 1, "O=P([O-])(O)O": 7, "CC(C)O": 2, "cncnc": 1, "CC(O)C(O)C(n)O": 1, "cnc(c(c)n)n(c)C": 1, "cnc(N)c(c)n": 1, "cc(n)n(cn)C(C)O": 1, "cc(N)ncn": 1, "CCOP(=O)([O-])O": 1, "cnc(c(n)N)c(n)n": 1, "O=P([O-])(O)OP": 1, "cncn(c)C": 1, "O=P([O-])(O)OP(=O)([O-])O": 2, "cc(n)ncn": 1, "CC(O)C(O)C(C)O": 1, "CC(C)OC(C)n": 1, "cc(c)ncn": 1, "COC(CO)C(C)O": 1, "CC(O)COP": 1, "O=P([O-])(OP)OP": 1, "cc(n)N": 1, "COP(=O)([O-])OP": 1}, "C00001": {"O": 1}, "C00079": {"CC(C)[NH3+]": 1, "ccc(cc)CC": 1, "cCC([NH3+])C(=O)[O-]": 1, "CC([NH3+])Cc(c)c": 1, "cccc(c)C": 2, "CC([NH3+])C(=O)[O-]": 1, "CC(=O)[O-]": 2, "ccccc": 3}, "C02614": {"CC(C)(O)CC(=O)[O-]": 1, "CC(C)(O)C(=O)[O-]": 1, "CCC(=O)[O-]": 1, "CC(C)(C)O": 2, "CC(=O)[O-]": 4, "CCC(C)(O)C(=O)[O-]": 1}, "C02612": {"CC(C)(O)CC(=O)[O-]": 1, "CC(C)(O)C(=O)[O-]": 1, "CCC(=O)[O-]": 1, "CC(C)(C)O": 2, "CC(=O)[O-]": 4, "CCC(C)(O)C(=O)[O-]": 1}, "C03210": {"CC(C)[NH2+]": 2, "CC([NH2+])C(=O)[O-]": 2, "CC(=O)[O-]": 4, "CC(C)[NH2+]C(C)C": 1, "C[NH2+]C(C)C(=O)[O-]": 2}, "C04654": {"CC(=O)CCC": 1, "CC(C)C(CC)C(C)=O": 1, "CCCC(=O)[O-]": 1, "CC(=O)CC(C)O": 1, "CC(C)=O": 2, "CCC(=O)C(C)C": 1, "CC=CC(C)=O": 1, "CCC(O)C(C)C": 1, "CC(C)O": 1, "CCC(=O)[O-]": 1, "CCCC": 1, "CC(C)C(C=C)C(C)O": 1, "CC=CC(C)C": 1, "C=CC(=O)CC": 1, "CC(=O)[O-]": 2, "CCCCC": 6, "CC(C)CCC": 1, "CCC": 1}, "C00313": {"cn(c)C(OC)C(C)O": 1, "O=P([O-])(O)O": 4, "O=C([O-])C(=O)S": 1, "CNC(=O)C(C)O": 1, "cncnc": 1, "CC(O)C(O)C(n)O": 1, "cnc(c(c)n)n(c)C": 1, "CC(C)(C)C": 2, "cnc(N)c(c)n": 1, "NCCC(N)=O": 1, "cc(n)n(cn)C(C)O": 1, "O=P([O-])([O-])O": 3, "CC(N)=O": 2, "cc(N)ncn": 1, "CSC(=O)C(=O)[O-]": 1, "CC(O)C(C)(C)CO": 1, "cnc(c(n)N)c(n)n": 1, "CCOP(=O)([O-])O": 2, "cncn(c)C": 1, "CC(O)C(OP)C(C)O": 1, "O=P([O-])(O)OP(=O)([O-])O": 1, "CC(=O)S": 1, "CCC(=O)NC": 1, "CCCNC": 1, "CC(C)(C)COP": 1, "cc(n)ncn": 1, "CC(C)O": 2, "CCNC(C)=O": 2, "CC(C)OC(C)n": 1, "cc(c)ncn": 1, "COC(CO)C(C)O": 1, "CC(O)COP": 1, "CC(C)(C)C(O)C(N)=O": 1, "CSCCN": 1, "CC(C)OP(=O)([O-])[O-]": 1, "cc(n)N": 1, "CC(=O)SCC": 1, "COP(=O)([O-])[O-]": 1, "COP(=O)([O-])OP": 2, "CC(=O)[O-]": 2, "CNCCS": 1}, "C00312": {"CC(O)C(O)CO": 1, "CC(C)O": 2, "CC(C)(O)O": 1, "CCO": 1, "CCOC(C)(C)O": 1, "COC(O)(CO)C(C)O": 1, "CC(O)(O)CO": 1, "CC(O)C(O)C(C)(O)O": 1, "COCC(C)O": 1}, "C00311": {"CC(C)CC(=O)[O-]": 1, "CC(C)C(=O)[O-]": 1, "CCC(=O)[O-]": 1, "CC(O)C(=O)[O-]": 1, "CC(C)O": 1, "CC(=O)[O-]": 6, "CCC(C(=O)[O-])C(C)O": 1, "CC(C)C(O)C(=O)[O-]": 1}, "C00310": {"CC(O)C(O)CO": 1, "CC(C)O": 2, "CC(C)(O)O": 1, "CCO": 1, "CCOC(C)(C)O": 1, "COC(O)(CO)C(C)O": 1, "CC(O)(O)CO": 1, "CC(O)C(O)C(C)(O)O": 1, "COCC(C)O": 1}, "C00314": {"ccnc(c)C": 1, "cnc(C)c(c)O": 1, "cc(C)c(O)c(C)n": 1, "cncc(c)C": 1, "cc(c)O": 1, "cc(C)c(CO)c(c)O": 1, "cCO": 2, "cc(C)n": 1, "cc(C)c(cn)CO": 1, "cc(c)CO": 2}, "C00091": {"cn(c)C(OC)C(C)O": 1, "O=P([O-])(O)O": 4, "CNC(=O)C(C)O": 1, "CCC(=O)SC": 1, "cncnc": 1, "CC(O)C(O)C(n)O": 1, "cnc(c(c)n)n(c)C": 1, "CC(C)(C)C": 2, "cnc(N)c(c)n": 1, "NCCC(N)=O": 1, "cc(n)n(cn)C(C)O": 1, "O=P([O-])([O-])O": 3, "CC(N)=O": 2, "cc(N)ncn": 1, "CC(O)C(C)(C)CO": 1, "cnc(c(n)N)c(n)n": 1, "CCOP(=O)([O-])O": 2, "CCSC(C)=O": 1, "cncn(c)C": 1, "CC(O)C(OP)C(C)O": 1, "CCCC(=O)[O-]": 1, "O=P([O-])(O)OP(=O)([O-])O": 1, "CC(=O)S": 1, "CCC(=O)NC": 1, "CCCNC": 1, "CC(C)(C)COP": 1, "cc(n)ncn": 1, "CC(C)O": 2, "CCNC(C)=O": 2, "CCC(=O)[O-]": 1, "CC(C)OC(C)n": 1, "cc(c)ncn": 1, "COC(CO)C(C)O": 1, "CC(O)COP": 1, "CC(C)(C)C(O)C(N)=O": 1, "CSCCN": 1, "CC(C)OP(=O)([O-])[O-]": 1, "cc(n)N": 1, "COP(=O)([O-])[O-]": 1, "COP(=O)([O-])OP": 2, "CC(=O)[O-]": 2, "CCCC(=O)S": 1, "CNCCS": 1}, "C00092": {"COC(CO)C(C)O": 1, "CC(O)O": 1, "CC(O)COP": 1, "CC(O)C(O)C(O)O": 1, "CCOP(=O)([O-])[O-]": 1, "COC(O)C(C)O": 1, "CC(C)O": 3, "COP(=O)([O-])[O-]": 1, "CC(O)C(O)C(C)O": 2, "CC(C)OC(C)O": 1, "O=P([O-])([O-])O": 3}, "C00093": {"OCC(O)CO": 1, "O=P([O-])([O-])O": 3, "CC(O)COP": 1, "CCOP(=O)([O-])[O-]": 1, "CCO": 1, "CC(O)CO": 1, "CC(C)O": 1, "COP(=O)([O-])[O-]": 1}, "C00094": {"S": 1, "O=S([O-])O": 3}, "C00095": {"COC(CO)C(C)O": 1, "CC(C)O": 2, "CC(C)(O)O": 1, "CC(C)OC(C)(C)O": 1, "CCO": 2, "CC(O)CO": 1, "CC(O)C(O)C(C)O": 1, "COC(O)(CO)C(C)O": 1, "CC(O)(O)CO": 1, "CC(O)C(O)C(C)(O)O": 1}, "C00096": {"cn(c)C(OC)C(C)O": 1, "O=P([O-])(O)O": 4, "nc(N)[nH]": 1, "CC(C)O": 5, "CC(O)C(O)C(n)O": 1, "cnc(c(c)n)n(c)C": 1, "CC(O)CO": 1, "cnc(c([nH])=O)c(n)n": 1, "cc(n)n(cn)C(C)O": 1, "cnc(N)[nH]c": 1, "c[nH]c(=O)c(c)n": 1, "cc(=O)[nH]c(n)N": 1, "CC(O)C(O)C(O)O": 1, "CCOP(=O)([O-])O": 1, "cncn(c)C": 1, "O=P([O-])(O)OP(=O)([O-])O": 1, "cc([nH])=O": 1, "CC(O)C(O)C(C)O": 3, "CC(C)OC(C)n": 1, "cc(c)ncn": 1, "COC(CO)C(C)O": 2, "CC(O)COP": 1, "COC(OP)C(C)O": 1, "CC(O)OP(=O)([O-])O": 1, "CCO": 1, "cc(n)nc(N)[nH]": 1, "COP(=O)([O-])OP": 2, "CC(C)OC(C)O": 1}, "C00097": {"CC(C)[NH3+]": 1, "[NH3+]C(CS)C(=O)[O-]": 1, "CCS": 1, "CC([NH3+])CS": 1, "CC([NH3+])C(=O)[O-]": 1, "CC(=O)[O-]": 2}, "C04734": {"cc(N)n(cn)C(C)O": 1, "NC=O": 1, "cn(c)C(OC)C(C)O": 1, "O=P([O-])([O-])O": 3, "CC(O)COP": 1, "cC(N)=O": 2, "CCOP(=O)([O-])[O-]": 1, "CC(O)C(O)C(C)O": 1, "COC(CO)C(C)O": 1, "CC(C)O": 2, "cnc(C(N)=O)c(N)n": 1, "CNc(c(C)n)n(c)C": 1, "COP(=O)([O-])[O-]": 1, "cc(n)C(N)=O": 1, "CC(O)C(O)C(n)O": 1, "cNC=O": 1, "cc(n)NC=O": 1, "Cc(c)ncn": 1, "CC(C)OC(C)n": 1, "cncn(c)C": 1}, "C04738": {"cn(c)C(OC)C(C)O": 1, "O=P([O-])(O)O": 4, "CC(=O)NC(C)C": 1, "CC(C)O": 4, "ccn(c([nH])=O)C(C)O": 1, "CC(O)C(O)C(n)O": 1, "CCO": 1, "CCC(=O)OC": 1, "nccc([nH])=O": 1, "ccc(=O)[nH]c": 1, "CCC": 1, "CC(N)=O": 2, "cccn(c)C": 1, "CNC(C(C)O)C(O)O": 1, "CCOP(=O)([O-])O": 1, "CCCCC": 8, "CCCC(C)O": 1, "nc([nH])=O": 1, "cc(=O)[nH]c(n)=O": 1, "O=P([O-])(O)OP(=O)([O-])O": 1, "cc([nH])=O": 1, "CCCC": 1, "CC(=O)O": 1, "CC(O)C(O)C(C)O": 2, "c[nH]c(=O)n(c)C": 1, "CC(C)OC(C)n": 1, "CC(=O)OC(C)C": 1, "CC(O)CC(=O)O": 1, "COC(CO)C(C)O": 2, "CC(O)COP": 1, "COC(OP)C(C)N": 1, "CC(O)OP(=O)([O-])O": 1, "CCC(O)CC": 1, "CNC(C)=O": 1, "CC(O)CO": 1, "COP(=O)([O-])OP": 2, "COC(C(C)N)C(C)O": 1, "CC(C)OC(C)O": 1}, "C01959": {"CCNC(N)=[NH2+]": 1, "NC(N)=[NH2+]": 2, "CCS(=O)(=O)[O-]": 1, "CNC(N)=[NH2+]": 1, "NCCS(=O)(=O)[O-]": 1, "CNCCS": 1, "CS(=O)(=O)[O-]": 3}, "C05819": {"cc(c)C": 1, "cc(C)c(C)c(c)O": 1, "CCCC=C": 1, "cccc(c)c": 2, "C=CCc(c)c": 1, "cCC=C(C)C": 1, "CCCC(=C)C": 1, "C=C(C)C": 3, "CC=C(C)C": 1, "CCC=C(C)C": 1, "cc(c)O": 2, "CCc(c(c)C)c(c)O": 1, "ccccc": 2, "cc(C)c(O)c(c)c": 2, "ccc(c(c)O)c(c)c": 2, "CC=C(C)CC": 1}, "C00828": {"cC(C)=O": 2, "CC(C)=CC=C": 1, "CC(=C)C(C)C(c)=O": 1, "CC=C(C(c)=O)C(C)C": 1, "CCCC=C": 1, "C=C(C)C": 3, "CC(C)C(=O)c(c)c": 1, "CC(=O)c(cc)c(C)c": 1, "C=CC=C(C)C": 1, "Cc(c)c(cc)C(C)=O": 1, "CCCC(=C)C": 1, "CCC=C(C)C": 1, "Cc(c)ccc": 2, "CC=C(C)C": 1, "ccccc": 2, "CC(C)C": 1, "CC=C(C)CC": 1, "C=C(C)C(=O)c(c)c": 1}, "C03064": {"CC(C)=O": 1, "CC(O)C(=O)CO": 1, "CCO": 1, "CC(O)C(=O)[O-]": 1, "CC(C)O": 1, "CC(=O)[O-]": 2, "CC(=O)CO": 1, "CC(=O)C(O)C(=O)[O-]": 1}, "C03067": {"cC=O": 1, "cc(c)O": 1, "ccc(C=O)cc": 1, "ccc(O)cc": 1, "Cc(c)ccc": 1, "Cc(c)cc(c)O": 1, "cc(c)C=O": 1, "ccccc": 1, "cccc(c)O": 1}, "C00164": {"CC(=O)CC(=O)[O-]": 1, "CC(C)=O": 2, "CCC(C)=O": 1, "CC(=O)[O-]": 2, "CCC(=O)[O-]": 1}, "C02048": {"COC(OC)C(C)O": 1, "CC(O)O": 1, "CC(O)C(O)C(O)O": 2, "COC(O)C(C)O": 1, "CC(O)C(O)C(C)O": 3, "COC(CO)C(C)O": 2, "COC(C(C)O)C(C)O": 1, "CCO": 2, "CC(O)CO": 2, "CC(C)O": 5, "CC(C)OC(C)O": 3}, "C00166": {"CC(=O)C(=O)[O-]": 1, "CC(C)=O": 1, "cCC(=O)C(=O)[O-]": 1, "CCc(cc)cc": 1, "CC(=O)Cc(c)c": 1, "cccc(c)C": 2, "CC(=O)[O-]": 2, "ccccc": 3}, "C00167": {"cn(c)C(OC)C(C)O": 1, "O=P([O-])(O)O": 4, "CC(O)C(O)C(C)O": 3, "ccn(c([nH])=O)C(C)O": 1, "CC(O)C(O)C(n)O": 1, "nccc([nH])=O": 1, "ccc(=O)[nH]c": 1, "cccn(c)C": 1, "CC(O)C(O)C(O)O": 1, "CCOP(=O)([O-])O": 1, "cc(=O)[nH]c(n)=O": 1, "O=P([O-])(O)OP(=O)([O-])O": 1, "cc([nH])=O": 1, "CC(C)O": 5, "c[nH]c(=O)n(c)C": 1, "CC(C)OC(C)n": 1, "COC(C(=O)[O-])C(C)O": 1, "nc([nH])=O": 1, "COC(CO)C(C)O": 1, "CC(O)COP": 1, "COC(OP)C(C)O": 1, "CC(O)OP(=O)([O-])O": 1, "COP(=O)([O-])OP": 2, "CC(O)C(=O)[O-]": 1, "CC(=O)[O-]": 2, "CC(C)OC(C)O": 1}, "C00160": {"CC(=O)[O-]": 2, "CCO": 1, "O=C([O-])CO": 2}, "C00163": {"CC(=O)[O-]": 2, "CCC": 1, "CCC(=O)[O-]": 2}, "C01013": {"CC(=O)[O-]": 2, "CCO": 1, "O=C([O-])CCO": 1, "CCCO": 1, "CCC(=O)[O-]": 1}, "C02043": {"cCC(O)C(=O)[O-]": 1, "ccc([nH]c)c(c)c": 1, "cc[nH]c(c)c": 1, "CC(O)Cc(c)c": 1, "cccc(c)c": 1, "cc(c)c(c[nH])CC": 1, "CC(O)C(=O)[O-]": 1, "CC(C)O": 1, "CC(=O)[O-]": 2, "ccccc": 2, "ccc(c(c)C)c(c)[nH]": 1, "cccc(c)[nH]": 1, "c[nH]cc(c)C": 1}, "C00168": {"CC(=O)C(=O)[O-]": 1, "CC(C)=O": 1, "O=C([O-])C(=O)CO": 1, "CCO": 1, "CC(=O)[O-]": 2, "CC(=O)CO": 1}, "C00169": {"NC(=O)O": 2, "O=P([O-])([O-])O": 3, "COP(=O)([O-])[O-]": 1, "NC(=O)OP": 1, "NC(=O)OP(=O)([O-])[O-]": 1}, "C80007": {"cccc(c)Cl": 2, "ccc(Cl)cc": 1, "cc(Cl)cc(c)Cl": 1, "cc(c)Cl": 3, "ccc(Cl)c(c)Cl": 2}, "C80006": {"cccc(c)Cl": 2, "cc(Cl)c(Cl)c(c)Cl": 1, "ccccc": 1, "cc(c)Cl": 3, "ccc(Cl)c(c)Cl": 2}, "C80005": {"cccc(c)Cl": 4, "ccc(Cl)cc": 2, "cc(c)Cl": 2}, "C80004": {"cccc(c)Cl": 2, "ccc(Cl)cc": 2, "cc(Cl)cc(c)Cl": 1, "cc(c)Cl": 2, "ccccc": 1}, "C03082": {"CC(C)[NH3+]": 1, "O=P([O-])([O-])O": 3, "CC(=O)OP(=O)([O-])[O-]": 1, "CCC([NH3+])C(=O)[O-]": 1, "CCC(=O)OP": 1, "COP(=O)([O-])[O-]": 1, "CC(=O)O": 1, "CC([NH3+])C(=O)[O-]": 1, "CC(=O)[O-]": 2, "CC([NH3+])CC(=O)O": 1}, "C80002": {"cccc(c)Cl": 2, "ccc(Cl)cc": 1, "ccccc": 3, "cc(c)Cl": 1}, "C04377": {"O=P([O-])(O)O": 2, "cCC(O)C(C)O": 1, "nc(N)[nH]": 1, "CC(C)O": 5, "COC(OC)C(C)O": 1, "CN(C)c(c(N)[nH])c(n)=O": 1, "cc(N)[nH]c(n)N": 1, "cc(c)CC(C)O": 1, "ccc(cc)N(C)C": 1, "cNC(C)C(C)N": 1, "cnc(=O)c(c)N": 1, "cc(n)=O": 1, "cnc(N)[nH]c": 1, "cc(c)N(CN)C(C)C": 2, "cc(=O)nc(N)[nH]": 1, "CC(O)C(O)C(O)O": 1, "CCOP(=O)([O-])O": 1, "cN(C)C(C)C(C)N": 1, "cccc(c)C": 2, "CCOC(C)O": 1, "CC(O)C(O)CO": 1, "CCCC(=O)[O-]": 1, "c[nH]c(NC)c(c)N": 1, "CCC(=O)[O-]": 1, "CC(C)N": 2, "CC(O)C(O)C(C)O": 2, "cccc(c)N": 2, "ccc(cc)CC": 1, "COC(CO)C(C)O": 1, "CCCC(C)O": 1, "CC(O)COP": 1, "cN(C)C(C(C)N)C(C)N": 1, "cN(C)CN(c)C": 1, "COP(=O)([O-])OC": 1, "CC(C)OP(=O)([O-])O": 1, "CCC(OP)C(=O)[O-]": 1, "cc([nH])NC(C)C": 1, "CC(O)C(=O)[O-]": 1, "CC(=O)[O-]": 4, "COCC(C)O": 1, "CC(C)OC(C)O": 1}, "C80009": {"cccc(c)Cl": 2, "cc(Cl)c(Cl)c(c)Cl": 2, "cc(c)Cl": 4, "ccc(Cl)c(c)Cl": 2}, "C80008": {"ccc(Cl)cc": 3, "cc(Cl)cc(c)Cl": 3, "cc(c)Cl": 3}, "C00861": {"CC(=O)C(O)C(C)O": 1, "CC(C)=O": 1, "CC(O)C(=O)CO": 1, "CC(C)O": 4, "CC(O)C(C)O": 1, "CCO": 1, "CC(O)C(O)C(C)O": 1, "CC(=O)CO": 1}, "C00864": {"CCNC(C)=O": 1, "CNC(=O)C(C)O": 1, "CC(N)=O": 1, "CC(C)(C)C(O)C(N)=O": 1, "NCCC(=O)[O-]": 1, "CC(C)(C)CO": 1, "CCCNC": 1, "CCO": 1, "CC(C)(C)C": 2, "CC(O)C(C)(C)CO": 1, "CC(C)O": 1, "CC(=O)[O-]": 2, "CCC(=O)[O-]": 1}, "C01384": {"CC(=O)[O-]": 4, "C=CC(=O)[O-]": 2, "CC=CC(=O)[O-]": 2}, "C01144": {"cn(c)C(OC)C(C)O": 1, "O=P([O-])(O)O": 4, "CNC(=O)C(C)O": 1, "CCC(=O)SC": 1, "CCCNC": 1, "CC(O)C(O)C(n)O": 1, "cc(n)ncn": 1, "CC(C)(C)C": 2, "cnc(N)c(c)n": 1, "NCCC(N)=O": 1, "cc(n)n(cn)C(C)O": 1, "O=P([O-])([O-])O": 3, "CC(N)=O": 2, "cncnc": 1, "cc(N)ncn": 1, "CCC(C)O": 1, "CC(O)C(C)(C)CO": 1, "cnc(c(n)N)c(n)n": 1, "CCOP(=O)([O-])O": 2, "CC(O)C(OP)C(C)O": 1, "O=P([O-])(O)OP(=O)([O-])O": 1, "CC(=O)S": 1, "CCC(=O)NC": 1, "CC(C)(C)COP": 1, "CCSC(C)=O": 1, "CC(C)O": 4, "CC(O)COP": 1, "CC(C)OC(C)n": 1, "cc(c)ncn": 1, "COC(CO)C(C)O": 1, "CCNC(C)=O": 2, "CSCCN": 1, "CC(C)(C)C(O)C(N)=O": 1, "cnc(c(c)n)n(c)C": 1, "CC(C)OP(=O)([O-])[O-]": 1, "cc(n)N": 1, "COP(=O)([O-])[O-]": 1, "COP(=O)([O-])OP": 2, "cncn(c)C": 1, "CC(O)CC(=O)S": 1, "CNCCS": 1}, "C01146": {"CC=O": 1, "CC(O)C=O": 1, "CC(O)C(=O)[O-]": 1, "CC(C)O": 1, "O=CC(O)C(=O)[O-]": 1, "CC(=O)[O-]": 2}, "C01417": {"C": 1, "N#C[O-]": 2}, "C01143": {"O=P([O-])(O)O": 5, "CC(C)(O)CC(=O)[O-]": 1, "O=P([O-])(O)OP(=O)([O-])O": 1, "CC(C)(O)CCO": 1, "O=P([O-])(O)OP": 1, "CCC(=O)[O-]": 1, "COP(=O)([O-])OP": 1, "CCOP(=O)([O-])O": 1, "CC(=O)[O-]": 2, "CC(C)(C)O": 2, "CCC(C)(O)CC": 1, "CCCOP": 1}, "C01142": {"CC(C)[NH3+]": 1, "CC[NH3+]": 1, "CCC([NH3+])CC": 1, "CCC(=O)[O-]": 1, "CC(=O)[O-]": 2, "CC([NH3+])CC(=O)[O-]": 1, "CCCC(C)[NH3+]": 1, "CCC[NH3+]": 1, "CCCC[NH3+]": 1}, "C03564": {"CCC(=[NH+]C)C(=O)[O-]": 1, "CC(=[NH+])C(=O)[O-]": 1, "CC(C)=[NH+]CC": 1, "CC(=[NH+])CCC": 1, "C=[NH+]CCC": 1, "CC(=O)[O-]": 2, "CCCC[NH+]": 1}, "C03561": {"cn(c)C(OC)C(C)O": 1, "O=P([O-])(O)O": 4, "CNC(=O)C(C)O": 1, "CCC(=O)SC": 1, "CCCNC": 1, "CC(O)C(O)C(n)O": 1, "cc(n)ncn": 1, "CC(C)(C)C": 2, "cnc(N)c(c)n": 1, "NCCC(N)=O": 1, "cc(n)n(cn)C(C)O": 1, "O=P([O-])([O-])O": 3, "CC(N)=O": 2, "cncnc": 1, "cc(N)ncn": 1, "CCC(C)O": 1, "CC(O)C(C)(C)CO": 1, "cnc(c(n)N)c(n)n": 1, "CCOP(=O)([O-])O": 2, "CC(O)C(OP)C(C)O": 1, "O=P([O-])(O)OP(=O)([O-])O": 1, "CC(=O)S": 1, "CCC(=O)NC": 1, "CC(C)(C)COP": 1, "CCSC(C)=O": 1, "CC(C)O": 4, "CC(O)COP": 1, "CC(C)OC(C)n": 1, "cc(c)ncn": 1, "COC(CO)C(C)O": 1, "CCNC(C)=O": 2, "CSCCN": 1, "CC(C)(C)C(O)C(N)=O": 1, "cnc(c(c)n)n(c)C": 1, "CC(C)OP(=O)([O-])[O-]": 1, "cc(n)N": 1, "COP(=O)([O-])[O-]": 1, "COP(=O)([O-])OP": 2, "cncn(c)C": 1, "CC(O)CC(=O)S": 1, "CNCCS": 1}, "C01019": {"CC(O)O": 1, "COC(C)C(C)O": 1, "COC(O)C(C)O": 1, "CC(O)C(O)C(C)O": 2, "CC(O)C(O)C(O)O": 1, "CC(C)O": 4, "CC(C)OC(C)O": 1}, "C80017": {"Cc(c)c(Cl)cc": 2, "cc(c)C(=O)[O-]": 1, "cccc(c)Cl": 2, "cC(=O)[O-]": 2, "cc(Cl)c(C(=O)[O-])c(c)Cl": 1, "cc(c)Cl": 2, "ccccc": 1}, "C03406": {"CCNC(N)=[NH2+]": 1, "CC(C)[NH3+]": 1, "NC(N)=[NH2+]": 1, "CNCCC": 1, "CC([NH3+])CCC": 1, "CCC(NC)C(=O)[O-]": 1, "CNC(=[NH2+])NC": 1, "CCC([NH3+])C(=O)[O-]": 1, "CCC(=O)[O-]": 1, "CCCCN": 1, "CC([NH3+])C(=O)[O-]": 1, "CC(=O)[O-]": 6, "CC(N)C(=O)[O-]": 1, "CC(N)CC(=O)[O-]": 1, "CC(C)NC(N)=[NH2+]": 1}, "C05512": {"cc(n)n(cn)C(C)O": 1, "COC(CO)C(C)O": 1, "CCC(O)C(C)O": 1, "cnc(c(c)n)n(c)C": 1, "cc(=O)[nH]cn": 1, "CC(O)CC(n)O": 1, "c[nH]c(=O)c(c)n": 1, "cc(n)nc[nH]": 1, "CCO": 1, "CC(O)CO": 1, "cc([nH])=O": 1, "cn(c)C(CC)OC": 1, "cnc[nH]c": 1, "CC(C)O": 1, "cnc(c([nH])=O)c(n)n": 1, "cc(c)ncn": 1, "CC(C)OC(C)n": 1, "cncn(c)C": 1}, "C07561": {"C": 1, "ClC(Cl)(Cl)Cl": 4}, "C00590": {"ccc(O)c(c)O": 1, "cc(c)OC": 1, "CCO": 1, "ccc(OC)c(c)O": 1, "C=CCO": 1, "Cc(c)cc(c)O": 1, "cOC": 1, "C=Cc(cc)cc": 1, "cc(c)O": 1, "Cc(c)ccc": 1, "cccc(c)O": 1, "cc(c)C=CC": 1, "cC=CCO": 1}, "C04188": {"CCSC": 1, "O=P([O-])([O-])O": 3, "CC(O)C(O)C(O)O": 1, "COC(OP)C(C)O": 1, "CSCC(C)O": 1, "CSC": 1, "CC(O)OP(=O)([O-])[O-]": 1, "COP(=O)([O-])[O-]": 1, "CC(O)C(O)C(C)O": 1, "CC(C)O": 2, "CC(C)OC(C)O": 1, "COC(CS)C(C)O": 1}, "C00327": {"CC([NH3+])CCC": 1, "NC(N)=O": 2, "CNC(N)=O": 1, "CC(C)[NH3+]": 1, "CCC([NH3+])C(=O)[O-]": 1, "CCNC(N)=O": 1, "CCCCN": 1, "CC([NH3+])C(=O)[O-]": 1, "CC(=O)[O-]": 2, "CNCCC": 1}, "C05268": {"cn(c)C(OC)C(C)O": 1, "O=P([O-])(O)O": 4, "CNC(=O)C(C)O": 1, "CC(C)O": 3, "CCCNC": 1, "CC(O)C(O)C(n)O": 1, "cc(n)ncn": 1, "CC(C)(C)C": 2, "cnc(N)c(c)n": 1, "NCCC(N)=O": 1, "CCC": 1, "cc(n)n(cn)C(C)O": 1, "O=P([O-])([O-])O": 3, "CC(N)=O": 2, "cncnc": 1, "cc(N)ncn": 1, "CC(O)C(C)(C)CO": 1, "cnc(c(n)N)c(n)n": 1, "CCCC(C)O": 1, "CCOP(=O)([O-])O": 2, "CC(O)C(OP)C(C)O": 1, "O=P([O-])(O)OP(=O)([O-])O": 1, "CC(=O)S": 1, "CCC(=O)NC": 1, "CCCC": 1, "CC(C)(C)COP": 1, "CCSC(C)=O": 1, "CCC(=O)SC": 1, "CC(O)COP": 1, "CC(C)OC(C)n": 1, "cc(c)ncn": 1, "COC(CO)C(C)O": 1, "CCNC(C)=O": 2, "CSCCN": 1, "CC(C)(C)C(O)C(N)=O": 1, "cnc(c(c)n)n(c)C": 1, "CC(C)OP(=O)([O-])[O-]": 1, "cc(n)N": 1, "CCC(O)CC": 1, "COP(=O)([O-])[O-]": 1, "COP(=O)([O-])OP": 2, "cncn(c)C": 1, "CC(O)CC(=O)S": 1, "CNCCS": 1}, "C00697": {"N": 2}, "C00501": {"cn(c)C(OC)C(C)O": 1, "O=P([O-])(O)O": 4, "CC(C)O": 5, "CC(O)C(O)C(n)O": 1, "CCO": 1, "CC(O)CO": 1, "nc(n)=O": 1, "cccn(c)C": 1, "ccn(c(n)=O)C(C)O": 1, "CC(O)C(O)C(O)O": 1, "CCOP(=O)([O-])O": 1, "nc(N)ccn": 1, "O=P([O-])(O)OP(=O)([O-])O": 1, "CC(O)C(O)C(C)O": 3, "CC(C)OC(C)n": 1, "cc(N)nc(n)=O": 1, "COC(CO)C(C)O": 2, "CC(O)COP": 1, "COC(OP)C(C)O": 1, "CC(O)OP(=O)([O-])O": 1, "cc(n)N": 1, "ccc(N)nc": 1, "COP(=O)([O-])OP": 2, "cnc(=O)n(c)C": 1, "CC(C)OC(C)O": 1}, "C00507": {"CC(O)O": 1, "COC(C)C(C)O": 1, "COC(O)C(C)O": 1, "CC(O)C(O)C(C)O": 2, "CC(O)C(O)C(O)O": 1, "CC(C)O": 4, "CC(C)OC(C)O": 1}, "C00504": {"cCNc(c)c": 1, "CNC(CC)C(=O)[O-]": 1, "cc(C)nc(c)c": 1, "cC(N)=O": 1, "nc(N)[nH]": 1, "cNCc(c)n": 1, "cc(n)nc(N)[nH]": 1, "Cc(c)ccc": 2, "cnc(c([nH])=O)c(n)n": 1, "cnc(cn)CN": 1, "cnc(N)[nH]c": 1, "cncc(C)n": 1, "c[nH]c(=O)c(c)n": 1, "ccc(cc)NC": 1, "CCCC(C)N": 1, "ccc(cc)C(N)=O": 1, "CCCC(=O)[O-]": 1, "cc(=O)[nH]c(n)N": 1, "cnc(nc)c(c)n": 1, "ccnc(c)n": 1, "CCC(=O)[O-]": 1, "CC(N)C(=O)[O-]": 1, "cccc(c)N": 2, "cc([nH])=O": 1, "cC(=O)NC(C)C": 1, "cc(c)C(=O)NC": 1, "CC(=O)[O-]": 4}, "C00263": {"CC(C)[NH3+]": 1, "CC([NH3+])CCO": 1, "CCC([NH3+])C(=O)[O-]": 1, "CCO": 1, "CC([NH3+])C(=O)[O-]": 1, "CC(=O)[O-]": 2, "CCCO": 1}, "C00262": {"cc(c)nc[nH]": 1, "cc(=O)[nH]cn": 1, "c[nH]c(=O)c(c)n": 1, "cc([nH])=O": 1, "cnc[nH]c": 2, "cc([nH])nc[nH]": 1, "cnc(c([nH])=O)c(n)[nH]": 1, "cc(n)[nH]cn": 1, "cnc([nH]c)c(c)n": 1}, "C00508": {"CC(O)C(O)CO": 1, "CC(C)O": 2, "CC(C)(O)O": 1, "CCO": 1, "CCOC(C)(C)O": 1, "COC(O)(CO)C(C)O": 1, "CC(O)(O)CO": 1, "CC(O)C(O)C(C)(O)O": 1, "COCC(C)O": 1}, "C00266": {"CCO": 1, "O=CCO": 2, "CC=O": 1}, "C06255": {"CC(=O)C(=O)[O-]": 1, "CC(=O)CCC": 1, "CCC(=O)C(=O)[O-]": 1, "CC(C)=O": 1, "CCCC": 1, "CC(=O)[O-]": 2, "CCC": 1}, "C03314": {"c[nH]c(=O)[nH]c": 1, "Cc(n)[nH]c(c)[nH]": 1, "c[nH]c([nH]c)c(c)n": 1, "nc([nH])C(=O)[O-]": 1, "cc(=O)[nH]c([nH])=O": 1, "c[nH]c(=O)c(c)n": 1, "cc([nH])=O": 1, "cc([nH])[nH]c([nH])=O": 1, "Cc([nH])nc(c)c": 1, "cnc([nH]c)C(=O)[O-]": 1, "cC(=O)[O-]": 2, "cnc(c([nH])=O)c([nH])[nH]": 1, "[nH]c([nH])=O": 1}, "C00469": {"CCO": 2, "C": 1}, "C00468": {"CCCC(C)C": 1, "CC(C)(C)C(CC)C(C)C": 1, "CCCC(C)=O": 1, "CC(C)=O": 1, "cc(c)O": 1, "cCCC(C)C": 1, "cC(C)C(CC)C(C)C": 1, "ccc(CC)c(c)C": 1, "cc(c)C(CC)C(C)C": 1, "CCC(C)(C(C)=O)C(C)C": 1, "ccc(O)cc": 1, "CC(C)(C)CCC": 1, "ccc(c(c)C)C(C)C": 1, "cC(C)CCC": 1, "cc(C)cc(c)O": 1, "CC(C)(C)C": 1, "cc(c)CCC": 1, "cccc(c)O": 1, "cccc(c)C": 1, "CCC(=O)C(C)(C)C": 1}, "C01186": {"CC(C)[NH3+]": 3, "CCC([NH3+])CC": 1, "CCC(=O)[O-]": 1, "CC([NH3+])CC(C)[NH3+]": 1, "CCC(C)[NH3+]": 1, "CC([NH3+])CC(=O)[O-]": 1, "CC(=O)[O-]": 2}, "C00463": {"ccc([nH]c)c(c)c": 1, "cc[nH]c(c)c": 1, "ccc(cc)c(c)[nH]": 1, "cccc(c)[nH]": 1, "ccc[nH]c": 1, "cccc(c)c": 1, "ccccc": 2, "cc(c)cc[nH]": 1}, "C00280": {"CC(=O)C=C(C)C": 1, "CC(C)(C)C(CC)C(C)C": 2, "CC(=O)CCC": 1, "CCCC(C)=O": 1, "CC(C)=O": 2, "CCC(=O)C(C)(C)C": 1, "C=CC(=O)CC": 1, "C=C(C)CCC": 1, "CCC(C)(C(C)=O)C(C)C": 1, "CC(C)(C)CCC": 1, "CCC(C(C)C)C(C)C": 1, "CCCC(C)C": 3, "CC(C)(C)C": 2, "CC=C(CC)C(C)(C)C": 1, "C=C(C)C(C)(CC)C(C)C": 1, "CCCC(C)(C)C": 1}, "C00283": {"[SH-]": 1}, "C00322": {"CC(=O)C(=O)[O-]": 1, "CC(=O)CCC": 1, "CCC(=O)C(=O)[O-]": 1, "CCCC(=O)[O-]": 1, "CC(C)=O": 1, "CCC(=O)[O-]": 1, "CC(=O)[O-]": 4, "CCCCC": 1}, "C00810": {"CC(C)=O": 2, "CC(=O)C(C)O": 2, "CC(C)O": 2}, "C00288": {"C": 1, "O=C([O-])O": 3}, "C03703": {"CCC(NC)C(N)=O": 1, "NC(N)=O": 1, "CNC(=O)C(C)N": 1, "CC(N)=O": 1, "CCC(=O)[O-]": 1, "CC(C)NC(N)=O": 1, "CNC(=O)NC": 1, "CC(=O)[O-]": 2, "CC(=O)NC(N)=O": 1, "CC(N)CC(=O)[O-]": 1}, "C02798": {"CC(=O)C(=O)[O-]": 1, "CC(C)=O": 1, "CP(=O)([O-])O": 3, "O=C([O-])C(=O)CP": 1, "CC(=O)CP(=O)([O-])O": 1, "CCP(=O)([O-])O": 1, "CC(=O)[O-]": 2}, "C01563": {"NC(=O)[O-]": 3, "C": 1}, "C05945": {"CCNC(N)=[NH2+]": 1, "CC(C)[NH3+]": 1, "NC(N)=[NH2+]": 1, "CNCCC": 1, "CC([NH3+])CCC": 1, "NP(=O)([O-])[O-]": 3, "CCC([NH3+])C(=O)[O-]": 1, "CC([NH3+])C(=O)[O-]": 1, "CCCCN": 1, "CNP(=O)([O-])[O-]": 1, "CC(=O)[O-]": 2, "NC(=[NH2+])NP(=O)([O-])[O-]": 1, "CNC(=[NH2+])NP": 1}, "C04056": {"CCCC(=O)[O-]": 1, "C=CC=CC": 2, "C=CCCC": 2, "CCC(=O)[O-]": 1, "CCCC": 1, "CC=CCC": 2, "CC(=O)[O-]": 2, "CCCCC": 8, "CCC": 1}, "C04114": {"C=CC(=O)[O-]": 1, "CC=CC(=O)[O-]": 1, "CC=CC[N+]": 1, "CC[N+](C)(C)C": 1, "C=CC[N+](C)(C)C": 1, "CC(=O)[O-]": 2, "C[N+](C)(C)C": 3}, "C00218": {"C": 1, "[NH3+]": 1}, "C00219": {"CCCC(=O)[O-]": 1, "C=CCC=C": 3, "CC=CCC": 2, "C=CCCC": 2, "CCC(=O)[O-]": 1, "CCCC": 1, "CCC=CC": 6, "CC(=O)[O-]": 2, "CCCCC": 3, "CCC": 1}, "C00216": {"CC(O)C(O)CO": 1, "CC(O)O": 1, "COC(O)C(C)O": 1, "CC(O)C(O)C(C)O": 1, "CC(O)C(O)C(O)O": 1, "CC(C)O": 3, "COCC(C)O": 1, "CCOC(C)O": 1}, "C00217": {"CC(C)[NH3+]": 1, "CCCC(=O)[O-]": 1, "CCC([NH3+])C(=O)[O-]": 1, "CCC(=O)[O-]": 1, "CCCC(C)[NH3+]": 1, "CC([NH3+])C(=O)[O-]": 1, "CC(=O)[O-]": 4}, "C00214": {"nc([nH])=O": 1, "c[nH]c(=O)c(c)C": 1, "COC(CO)C(C)O": 1, "cc(=O)[nH]c(n)=O": 1, "Cc(cn)c([nH])=O": 1, "CCC(O)C(C)O": 1, "ccn(c([nH])=O)C(C)O": 1, "CC(O)CC(n)O": 1, "cc(C)cn(c)C": 1, "CCO": 1, "CC(O)CO": 1, "cn(c)C(CC)OC": 1, "cc([nH])=O": 1, "CC(C)O": 1, "c[nH]c(=O)n(c)C": 1, "cc(c)C": 1, "CC(C)OC(C)n": 1}, "C00212": {"cc(n)n(cn)C(C)O": 1, "cn(c)C(OC)C(C)O": 1, "cc(n)ncn": 1, "cncnc": 1, "cnc(c(c)n)n(c)C": 1, "CC(C)O": 2, "COC(CO)C(C)O": 1, "CC(O)C(O)C(n)O": 1, "cc(n)N": 1, "cc(N)ncn": 1, "CCO": 1, "CC(O)CO": 1, "cnc(N)c(c)n": 1, "cnc(c(n)N)c(n)n": 1, "CC(O)C(O)C(C)O": 1, "cc(c)ncn": 1, "CC(C)OC(C)n": 1, "cncn(c)C": 1}, "C02147": {"CCCS": 1, "CCCC(=O)[O-]": 1, "CCCC(C)S": 1, "CC(C)S": 1, "CCS": 1, "CCC(=O)[O-]": 1, "CCC(S)CC": 1, "CC(S)CCS": 1, "CC(=O)[O-]": 2, "CCCCC": 2}, "C00036": {"CC(=O)C(=O)[O-]": 1, "CC(C)=O": 1, "CCC(=O)C(=O)[O-]": 1, "CCC(=O)[O-]": 1, "CC(=O)CC(=O)[O-]": 1, "CC(=O)[O-]": 4}, "C00037": {"CC(=O)[O-]": 2, "CC[NH3+]": 1, "[NH3+]CC(=O)[O-]": 2}, "C00034": {"[Mn]": 1}, "C00035": {"cn(c)C(OC)C(C)O": 1, "O=P([O-])(O)O": 5, "nc(N)[nH]": 1, "CC(O)C(O)C(C)O": 1, "CC(O)C(O)C(n)O": 1, "cnc(c(c)n)n(c)C": 1, "cc(n)nc(N)[nH]": 1, "cnc(c([nH])=O)c(n)n": 1, "cc(n)n(cn)C(C)O": 1, "cnc(N)[nH]c": 1, "c[nH]c(=O)c(c)n": 1, "cc(=O)[nH]c(n)N": 1, "CCOP(=O)([O-])O": 1, "O=P([O-])(O)OP": 1, "cncn(c)C": 1, "O=P([O-])(O)OP(=O)([O-])O": 1, "cc([nH])=O": 1, "CC(C)O": 2, "CC(C)OC(C)n": 1, "cc(c)ncn": 1, "COC(CO)C(C)O": 1, "CC(O)COP": 1, "COP(=O)([O-])OP": 1}, "C00033": {"CC(=O)[O-]": 3, "C": 1}, "C00031": {"COC(CO)C(C)O": 1, "CC(O)O": 1, "CC(O)C(O)C(O)O": 1, "COC(O)C(C)O": 1, "CC(O)C(O)C(C)O": 2, "CCO": 1, "CC(O)CO": 1, "CC(C)O": 3, "CC(C)OC(C)O": 1}, "C00137": {"CC(O)C(O)C(C)O": 6, "CC(C)O": 6}, "C00135": {"CC(C)[NH3+]": 1, "cc[nH]cn": 1, "cc(C)nc[nH]": 1, "c[nH]cc(C)n": 1, "cCC([NH3+])C(=O)[O-]": 1, "cnc(c[nH])CC": 1, "cnc[nH]c": 1, "CC([NH3+])C(=O)[O-]": 1, "CC(=O)[O-]": 2, "CC([NH3+])Cc(c)n": 1}, "C00133": {"CC([NH3+])C(=O)[O-]": 2, "CC(C)[NH3+]": 2, "CC(=O)[O-]": 2}, "C00132": {"C": 1, "O": 1}, "C00131": {"cncnc": 1, "O=P([O-])(O)O": 7, "cc(n)ncn": 1, "cnc(c(c)n)n(c)C": 1, "cnc(N)c(c)n": 1, "cc(n)n(cn)C(C)O": 1, "cc(N)ncn": 1, "CCOP(=O)([O-])O": 1, "cnc(c(n)N)c(n)n": 1, "O=P([O-])(O)OP": 1, "cncn(c)C": 1, "O=P([O-])(O)OP(=O)([O-])O": 2, "CC(O)CC(n)O": 1, "CC(C)O": 1, "CC(C)OC(C)n": 1, "cc(c)ncn": 1, "COC(CO)C(C)O": 1, "CC(O)COP": 1, "CCC(O)C(C)O": 1, "O=P([O-])(OP)OP": 1, "cc(n)N": 1, "COP(=O)([O-])OP": 1, "cn(c)C(CC)OC": 1}, "C00130": {"cc(n)n(cn)C(C)O": 1, "COC(CO)C(C)O": 1, "O=P([O-])([O-])O": 3, "CC(O)COP": 1, "CCOP(=O)([O-])[O-]": 1, "cc(=O)[nH]cn": 1, "CC(C)O": 2, "cn(c)C(OC)C(C)O": 1, "CC(O)C(O)C(n)O": 1, "c[nH]c(=O)c(c)n": 1, "cc(n)nc[nH]": 1, "cnc(c(c)n)n(c)C": 1, "COP(=O)([O-])[O-]": 1, "cc([nH])=O": 1, "cnc[nH]c": 1, "CC(O)C(O)C(C)O": 1, "cnc(c([nH])=O)c(n)n": 1, "cc(c)ncn": 1, "CC(C)OC(C)n": 1, "cncn(c)C": 1}, "C03149": {"CCNC(N)=[NH2+]": 1, "NC(N)=[NH2+]": 1, "CCS(=O)(=O)[O-]": 1, "NP(=O)([O-])[O-]": 3, "NCCS(=O)(=O)[O-]": 1, "CNCCS": 1, "CNP(=O)([O-])[O-]": 1, "NC(=[NH2+])NP(=O)([O-])[O-]": 1, "CS(=O)(=O)[O-]": 3, "CNC(=[NH2+])NP": 1}, "C06468": {"CC(O)C(O)CO": 1, "CC(C)O": 3, "CC(C)(O)O": 1, "CCO": 1, "CCOC(C)(C)O": 1, "CC(O)C(O)C(C)O": 1, "COC(O)(CO)C(C)O": 1, "CC(O)(O)CO": 1, "CC(O)C(O)C(C)(O)O": 1, "COCC(C)O": 1}, "C15025": {"CC(O)C[N+](C)(C)C": 1, "CC[N+](C)(C)C": 1, "CCC(=O)[O-]": 1, "CCC(O)C[N+]": 1, "C[N+](C)(C)C": 3, "CC(C)O": 1, "CC(=O)[O-]": 2, "CC(O)CC(=O)[O-]": 1}, "C06463": {"CC(O)C(O)CO": 1, "CC(O)O": 1, "COC(O)C(C)O": 1, "CC(O)C(O)C(O)O": 1, "CC(C)O": 2, "COCC(C)O": 1, "CCOC(C)O": 1}, "C06464": {"COC(CO)C(C)O": 1, "CC(O)O": 1, "CC(O)C(O)C(O)O": 1, "COC(O)C(C)O": 1, "CC(O)C(O)C(C)O": 2, "CCO": 1, "CC(O)CO": 1, "CC(C)O": 3, "CC(C)OC(C)O": 1}, "C00043": {"cn(c)C(OC)C(C)O": 1, "O=P([O-])(O)O": 4, "CC(C)O": 4, "ccn(c([nH])=O)C(C)O": 1, "CC(O)C(O)C(n)O": 1, "CCO": 1, "CC(O)CO": 1, "CC(N)C(O)C(C)O": 1, "nccc([nH])=O": 1, "ccc(=O)[nH]c": 1, "CC(N)=O": 2, "cccn(c)C": 1, "CNC(C(C)O)C(O)O": 1, "CCOP(=O)([O-])O": 1, "CC(=O)NC(C)C": 1, "cc(=O)[nH]c(n)=O": 1, "O=P([O-])(O)OP(=O)([O-])O": 1, "cc([nH])=O": 1, "CC(O)C(O)C(C)O": 2, "c[nH]c(=O)n(c)C": 1, "CC(C)OC(C)n": 1, "nc([nH])=O": 1, "COC(CO)C(C)O": 2, "CC(O)COP": 1, "COC(OP)C(C)N": 1, "CC(O)OP(=O)([O-])O": 1, "CNC(C)=O": 1, "COP(=O)([O-])OP": 2, "CC(C)OC(C)O": 1}, "C00042": {"CC(=O)[O-]": 4, "CCCC(=O)[O-]": 2, "CCC(=O)[O-]": 2}, "C00041": {"CC([NH3+])C(=O)[O-]": 2, "CC(C)[NH3+]": 2, "CC(=O)[O-]": 2}, "C01847": {"c[nH]c(=O)[nH]c": 1, "cc(c)Nc(c)c": 1, "CC(C)O": 3, "c[nH]c(=O)c(c)N": 1, "cNc(c(N)[nH])c([nH])=O": 1, "cc(C)cc(c)N": 2, "[nH]c([nH])=O": 1, "O=P([O-])([O-])O": 3, "CCOP(=O)([O-])[O-]": 1, "cN(c)CC(C)O": 1, "cc(c)C": 2, "CC(O)C(O)CO": 1, "CC(O)C(O)CN": 1, "cc([nH])=O": 1, "COP(=O)([O-])[O-]": 1, "CC(O)C(O)C(C)O": 1, "cc(N)[nH]c([nH])=O": 1, "cN(C)c([nH]c)c(c)N": 1, "CC(O)COP": 1, "cNc(cc)c(c)N": 1, "ccc(C)c(c)C": 2, "cN(C)c(cc)c(c)N": 1, "cc(c)N(CC)c(c)[nH]": 1, "cc(=O)[nH]c([nH])=O": 1}, "C00047": {"CC([NH3+])CCC": 1, "CC[NH3+]": 1, "CC(C)[NH3+]": 1, "CCC([NH3+])C(=O)[O-]": 1, "CC([NH3+])C(=O)[O-]": 1, "CC(=O)[O-]": 2, "CCCCC": 1, "CCC[NH3+]": 1, "CCCC[NH3+]": 1}, "C00044": {"cn(c)C(OC)C(C)O": 1, "O=P([O-])(O)O": 7, "nc(N)[nH]": 1, "CC(C)O": 2, "CC(O)C(O)C(n)O": 1, "cnc(c(c)n)n(c)C": 1, "cc(n)nc(N)[nH]": 1, "cnc(c([nH])=O)c(n)n": 1, "cc(n)n(cn)C(C)O": 1, "cnc(N)[nH]c": 1, "c[nH]c(=O)c(c)n": 1, "cc(=O)[nH]c(n)N": 1, "CCOP(=O)([O-])O": 1, "O=P([O-])(O)OP": 1, "cncn(c)C": 1, "O=P([O-])(O)OP(=O)([O-])O": 2, "cc([nH])=O": 1, "CC(O)C(O)C(C)O": 1, "CC(C)OC(C)n": 1, "cc(c)ncn": 1, "COC(CO)C(C)O": 1, "CC(O)COP": 1, "O=P([O-])(OP)OP": 1, "COP(=O)([O-])OP": 1}, "C00049": {"CC(C)[NH3+]": 1, "CCC([NH3+])C(=O)[O-]": 1, "CCC(=O)[O-]": 1, "CC([NH3+])C(=O)[O-]": 1, "CC([NH3+])CC(=O)[O-]": 1, "CC(=O)[O-]": 4}, "C00048": {"CC(=O)[O-]": 2, "CC=O": 1, "O=CC(=O)[O-]": 2}, "C00739": {"CC([NH3+])CCC": 1, "CC[NH3+]": 1, "CC(C)[NH3+]": 1, "CCC([NH3+])C(=O)[O-]": 1, "CC([NH3+])C(=O)[O-]": 1, "CC(=O)[O-]": 2, "CCCCC": 1, "CCC[NH3+]": 1, "CCCC[NH3+]": 1}, "C02642": {"NC(N)=O": 2, "CNC(N)=O": 1, "NCCC(=O)[O-]": 1, "CCCNC": 1, "CCC(=O)[O-]": 1, "CCNC(N)=O": 1, "CC(=O)[O-]": 2}, "C80049": {"ClCCCCl": 1, "CCCCl": 2, "CCCl": 2}, "C80048": {"CCCCl": 2, "CCC": 1, "CCCl": 1}, "C80043": {"C": 1, "Cl": 1}, "C80047": {"C": 1, "CCC": 2}, "C80046": {"CC(Cl)Cl": 4, "ClC(Cl)C(Cl)Cl": 2}, "C80045": {"C": 2}, "C01101": {"CC(C)=O": 1, "CC(O)C(O)CO": 1, "O=P([O-])([O-])O": 3, "CC(O)COP": 1, "CC(=O)C(O)C(C)O": 1, "CCOP(=O)([O-])[O-]": 1, "CC(O)C(=O)CO": 1, "CCO": 1, "COP(=O)([O-])[O-]": 1, "CC(C)O": 2, "CC(=O)CO": 1}, "C01100": {"CC(C)[NH3+]": 1, "O=P([O-])([O-])O": 3, "cc(C)nc[nH]": 1, "CC([NH3+])COP": 1, "cCC([NH3+])CO": 1, "CCOP(=O)([O-])[O-]": 1, "c[nH]cc(C)n": 1, "cnc[nH]c": 1, "cnc(c[nH])CC": 1, "COP(=O)([O-])[O-]": 1, "cc(n)CC(C)[NH3+]": 1, "cc[nH]cn": 1}, "C01103": {"nc([nH])=O": 1, "Cc(c)n(c([nH])=O)C(C)O": 1, "cn(c)C(OC)C(C)O": 1, "O=P([O-])([O-])O": 3, "CC(O)COP": 1, "cC(=O)[O-]": 2, "ccc(C(=O)[O-])n(c)C": 1, "CCOP(=O)([O-])[O-]": 1, "CC(C)O": 2, "COC(CO)C(C)O": 1, "CC(O)C(O)C(n)O": 1, "ccc(=O)[nH]c": 1, "cc(=O)[nH]c(n)=O": 1, "COP(=O)([O-])[O-]": 1, "cc(n)C(=O)[O-]": 1, "CC(O)C(O)C(C)O": 1, "c[nH]c(=O)n(c)C": 1, "cc([nH])=O": 1, "CC(C)OC(C)n": 1, "Cc(n)cc([nH])=O": 1}, "C04462": {"CC(=O)C(=O)[O-]": 1, "CC(C)NC(C)=O": 1, "CCC(=O)C(=O)[O-]": 1, "CCCC(=O)[O-]": 1, "CC(N)=O": 1, "CNC(CC)C(=O)[O-]": 1, "CCC(=O)NC": 1, "CC(N)CCC": 1, "CCC(=O)[O-]": 1, "CC(=O)CCC": 1, "CC(N)C(=O)[O-]": 1, "CC(=O)[O-]": 6, "CCCC(N)=O": 1, "CC(C)=O": 1, "CCCCC": 1}, "C01104": {"[N+]": 1, "C[N+](C)(C)[O-]": 4}, "C01107": {"O=P([O-])([O-])O": 3, "CC(C)(O)CC(=O)[O-]": 1, "CCOP(=O)([O-])[O-]": 1, "CC(C)(O)CCO": 1, "CCC(=O)[O-]": 1, "COP(=O)([O-])[O-]": 1, "CCC(C)(O)CC": 1, "CC(C)(C)O": 2, "CC(=O)[O-]": 2, "CCCOP": 1}, "C04741": {"CC(C)=O": 1, "CC(O)CCC": 1, "C=CC(O)CC": 1, "CC(=O)CC(C)O": 1, "CC(C)CCC": 1, "CCC(=O)C(C)C": 1, "CC(C)C(C=C)C(C)O": 1, "CCC(O)C(C)C": 1, "CC(C)C(CC)C(C)=O": 1, "CCC(=O)[O-]": 1, "CCCC": 1, "CC=CC(C)C": 1, "CCCC(=O)[O-]": 1, "CC(C)O": 2, "CC(=O)[O-]": 2, "CCCCC": 6, "CCC": 1, "CC=CC(C)O": 1}, "C03680": {"CNC(=O)C(C)N": 1, "CCCC(=O)[O-]": 1, "CC(N)=O": 1, "CC(C)N=CN": 1, "CCC(=O)[O-]": 1, "C=NC(CC)C(N)=O": 1, "CC(=O)[O-]": 2, "CCCC(C)N": 1, "CNC=NC": 1, "CC(=O)NC=N": 1}, "C02037": {"CC[NH3+]": 1, "CCNC(C)=O": 1, "NC(=O)C[NH3+]": 1, "CC(N)=O": 1, "CNC(=O)C[NH3+]": 1, "CC(=O)[O-]": 2, "CNCC(=O)[O-]": 1, "NCC(=O)[O-]": 1}, "C03521": {"CC(=O)NC(C)C": 1, "COC(CO)C(C)O": 1, "CC(O)O": 1, "CC(N)=O": 1, "COC(O)C(C)N": 1, "CNC(C(C)O)C(O)O": 1, "NC(=O)CO": 1, "CNC(=O)CO": 1, "CCO": 2, "CC(O)CO": 1, "CC(O)C(O)C(C)O": 1, "CC(C)O": 2, "CC(N)C(O)C(C)O": 1, "CC(C)OC(C)O": 1}, "C05551": {"CC(C)NC(C)=O": 1, "cc(c)CC(N)=O": 1, "CC(C)(C)S": 2, "CCc(cc)cc": 1, "CC(N)=O": 2, "CSC1C(N)CN1C": 1, "CC(C)N1C(=O)CC1S": 1, "CC(N)C(=O)[O-]": 1, "cCC(=O)NC": 1, "CC(N)C(C)(C)SC": 1, "CN(C)C(C(=O)[O-])C(C)(C)S": 1, "CNC1C(=O)NC1S": 1, "CC(N)SC(C)(C)C": 1, "CC(=O)[O-]": 2, "cccc(c)C": 2, "CN1CC(N)C1=O": 1, "ccccc": 3}, "C01231": {"COC(CO)C(C)O": 1, "O=P([O-])([O-])O": 6, "CC(O)COP": 1, "COC(OP)C(C)O": 1, "CCOP(=O)([O-])[O-]": 1, "CC(C)O": 3, "CC(O)OP(=O)([O-])[O-]": 1, "COP(=O)([O-])[O-]": 2, "CC(O)C(O)C(C)O": 2, "CC(C)OC(C)O": 1, "CC(O)C(O)C(O)O": 1}, "C00951": {"CCCC(C)C": 1, "CCCC(C)O": 1, "CCC(O)C(C)(C)C": 1, "cccc(c)C": 1, "cc(c)O": 1, "cCCC(C)C": 1, "cC(C)C(CC)C(C)C": 1, "ccc(CC)c(c)C": 1, "cc(c)C(CC)C(C)C": 1, "CC(C)O": 1, "ccc(O)cc": 1, "CCCC(C)(C)C": 1, "ccc(c(c)C)C(C)C": 1, "cC(C)CCC": 1, "cc(C)cc(c)O": 1, "CC(C)(C)C": 1, "cc(c)CCC": 1, "cccc(c)O": 1, "CCC(C(C)C)C(C)(C)C": 1, "CCC(C)(C(C)C)C(C)O": 1}, "C00956": {"CC(C)[NH3+]": 1, "CCCC(=O)[O-]": 1, "CC([NH3+])CCC": 1, "CCC([NH3+])C(=O)[O-]": 1, "CCC(=O)[O-]": 1, "CC([NH3+])C(=O)[O-]": 1, "CC(=O)[O-]": 4, "CCCCC": 1}, "C00603": {"NC(N)=O": 2, "CNC(N)=O": 1, "CC(O)NC(N)=O": 1, "CC(N)O": 1, "CC(=O)[O-]": 2, "CNC(O)C(=O)[O-]": 1, "NC(O)C(=O)[O-]": 1}, "C80030": {"Cc(c)c(C)cc": 1, "cc(c)C(=O)[O-]": 1, "cccc(c)C": 1, "ccc(Cl)cc": 1, "ccc(C(=O)[O-])c(c)C": 1, "cccc(c)Cl": 1, "cC(=O)[O-]": 2, "cc(c)C": 1, "cc(c)Cl": 1, "Cc(c)cc(c)Cl": 1}, "C01236": {"COC(CO)C(C)O": 1, "O=P([O-])([O-])O": 3, "CC(O)COP": 1, "CC(O)C(O)C(=O)O": 1, "CCOP(=O)([O-])[O-]": 1, "CC(C)O": 3, "COC(=O)C(C)O": 1, "COP(=O)([O-])[O-]": 1, "CC(=O)O": 1, "CC(O)C(O)C(C)O": 2, "CC(=O)OC(C)C": 1}, "C00423": {"C=CC(=O)[O-]": 1, "cC=CC(=O)[O-]": 1, "CC=Cc(c)c": 1, "C=Cc(cc)cc": 1, "Cc(c)ccc": 2, "CC(=O)[O-]": 2, "ccccc": 3}, "C00424": {"CC=O": 1, "CC(O)C=O": 2, "CC(C)O": 2}, "C00429": {"NC(N)=O": 1, "CC(N)=O": 1, "CC(=O)NC(N)=O": 1, "CCCNC": 1, "CCNC(N)=O": 1, "CNC(=O)NC": 1, "NCCC(N)=O": 1, "CNC(=O)CC": 1}, "C03451": {"CC(C)NC(C)=O": 1, "CNC(=O)C(C)N": 1, "CCCC(N)=O": 1, "CC(N)=O": 2, "CC(C)[NH3+]": 1, "CC(=O)S": 1, "CSCC(C)N": 1, "CC(=O)[O-]": 4, "CCC(=O)NC": 1, "CCC([NH3+])C(=O)[O-]": 1, "CCNC(C)=O": 1, "CC([NH3+])C(=O)[O-]": 1, "CSC(=O)C(C)O": 1, "CCSC(C)=O": 1, "CC(C)O": 2, "CC(O)C(=O)S": 1, "CCCC(C)[NH3+]": 1, "CNCC(=O)[O-]": 1, "CNC(CS)C(N)=O": 1, "NCC(=O)[O-]": 1}, "C03351": {"ccc(cc)CO": 1, "cccc(c)C": 1, "ccc(O)cc": 1, "cCO": 1, "cc(c)O": 1, "cc(C)cc(c)O": 1, "ccccc": 1, "cccc(c)O": 1, "cc(c)CO": 1}, "C03459": {"CC(=O)C(=O)[O-]": 1, "CC(C)=O": 1, "CC(O)C(=O)C(=O)[O-]": 1, "CC(O)C(=O)[O-]": 1, "CC(C)O": 1, "CC(=O)[O-]": 4, "CC(=O)C(O)C(=O)[O-]": 1}, "C14400": {"CC(Cl)CCl": 2, "CC(C)Cl": 1, "ClCC(Cl)CCl": 1, "CCCl": 2}, "C03912": {"C=NC(CC)C(=O)[O-]": 1, "CC(C)N=CC": 1, "CCCC=N": 1, "CCC=NC": 1, "CC(N)C(=O)[O-]": 1, "CC(=O)[O-]": 2, "CCCC(C)N": 1}, "C11907": {"c[nH]c(=O)c(c)C": 1, "CC(=O)C(O)C(C)O": 1, "O=P([O-])(O)O": 4, "Cc(cn)c([nH])=O": 1, "ccn(c([nH])=O)C(C)O": 1, "CC(O)C(=O)C(C)O": 1, "CC(O)C(O)C(O)O": 1, "CCOP(=O)([O-])O": 1, "cc(c)C": 1, "cc(=O)[nH]c(n)=O": 1, "O=P([O-])(O)OP(=O)([O-])O": 1, "CC(O)CC(n)O": 1, "cc([nH])=O": 1, "CC(C)O": 4, "c[nH]c(=O)n(c)C": 1, "CC(C)OC(C)n": 1, "nc([nH])=O": 1, "CC(C)=O": 1, "COC(CO)C(C)O": 1, "CC(O)COP": 1, "CCC(O)C(C)O": 1, "COC(OP)C(C)O": 1, "CC(O)OP(=O)([O-])O": 1, "cc(C)cn(c)C": 1, "COP(=O)([O-])OP": 2, "cn(c)C(CC)OC": 1, "CC(C)OC(C)O": 1, "COC(C)C(C)=O": 1}, "C00252": {"COC(OC)C(C)O": 1, "CC(O)O": 1, "CC(O)C(O)C(O)O": 2, "COC(O)C(C)O": 1, "CC(O)C(O)C(C)O": 4, "COC(CO)C(C)O": 2, "CCO": 1, "CC(O)CO": 1, "CC(C)O": 6, "COCC(C)O": 1, "CC(C)OC(C)O": 2, "CCOC(C)O": 1}, "C00253": {"Cc(c)cnc": 1, "ccc(cn)C(=O)[O-]": 1, "cc(c)C(=O)[O-]": 1, "Cc(c)ccc": 1, "cccnc": 1, "ccccn": 1, "cC(=O)[O-]": 2, "ccncc": 1}, "C00250": {"ccnc(c)C": 1, "cnc(C)c(c)O": 1, "cC=O": 1, "cc(C)c(C=O)c(c)O": 1, "cncc(c)C": 1, "cc(c)O": 1, "Cc(c)c(O)c(C)n": 1, "cCO": 1, "cc(C)n": 1, "Cc(c)c(cn)CO": 1, "cc(c)C=O": 1, "cc(c)CO": 1}, "C00251": {"CC(=C)OC(C)C": 1, "CC(=C)C=CC": 1, "C=C(O)C(=O)[O-]": 1, "CC(=C)C(=O)[O-]": 1, "COC(C=C)C(C)O": 1, "CC(=C)O": 1, "C=CC(=CC)C(=O)[O-]": 1, "C=C(OC)C(=O)[O-]": 1, "CC(C)O": 1, "CC(=O)[O-]": 4, "CC(C)=CC(C)O": 1, "CC(O)C(O)C=C": 1, "CC=CC(C)O": 1}, "C00256": {"CC(=O)[O-]": 2, "CC(O)C(=O)[O-]": 2, "CC(C)O": 2}, "C00257": {"CC(O)C(O)CO": 1, "CC(=O)[O-]": 2, "CC(C)O": 4, "CCO": 1, "CC(O)CO": 1, "CC(O)C(=O)[O-]": 1, "CC(O)C(O)C(C)O": 2, "CC(O)C(O)C(=O)[O-]": 1}, "C00392": {"CCO": 2, "CC(O)CO": 2, "CC(O)C(O)CO": 2, "CC(O)C(O)C(C)O": 2, "CC(C)O": 4}, "C00258": {"O=C([O-])C(O)CO": 1, "CCO": 1, "CC(O)CO": 1, "CC(O)C(=O)[O-]": 1, "CC(C)O": 1, "CC(=O)[O-]": 2}, "C00259": {"CC(O)C(O)CO": 1, "CC(O)O": 1, "COC(O)C(C)O": 1, "CC(O)C(O)C(C)O": 1, "CC(O)C(O)C(O)O": 1, "CC(C)O": 3, "COCC(C)O": 1, "CCOC(C)O": 1}, "C00394": {"cn(c)C(OC)C(C)O": 1, "O=P([O-])(O)O": 4, "nc(N)[nH]": 1, "CC(C)O": 5, "CC(O)C(O)C(n)O": 1, "cnc(c(c)n)n(c)C": 1, "CC(O)CO": 1, "cnc(c([nH])=O)c(n)n": 1, "cc(n)n(cn)C(C)O": 1, "cnc(N)[nH]c": 1, "c[nH]c(=O)c(c)n": 1, "cc(=O)[nH]c(n)N": 1, "CC(O)C(O)C(O)O": 1, "CCOP(=O)([O-])O": 1, "cncn(c)C": 1, "O=P([O-])(O)OP(=O)([O-])O": 1, "cc([nH])=O": 1, "CC(O)C(O)C(C)O": 3, "CC(C)OC(C)n": 1, "cc(c)ncn": 1, "COC(CO)C(C)O": 2, "CC(O)COP": 1, "COC(OP)C(C)O": 1, "CC(O)OP(=O)([O-])O": 1, "CCO": 1, "cc(n)nc(N)[nH]": 1, "COP(=O)([O-])OP": 2, "CC(C)OC(C)O": 1}, "C01080": {"c[nH]c(=O)c(c)C": 1, "c[nH]c(=O)[nH]c": 1, "O=P([O-])(O)O": 2, "CNC(=O)C(C)O": 1, "CCCC(N)=O": 1, "CNC(CC)C(=O)[O-]": 2, "cccc(c)C": 1, "cc(N)cc(c)O": 1, "CC(N)C(=O)[O-]": 2, "[nH]c([nH])=O": 1, "CC(C)NC(C)=O": 2, "cCc(cc)c(c)N": 1, "CC(N)=O": 2, "cN(c)CC(C)O": 1, "cc(c)Cc(c)c": 1, "CCOP(=O)([O-])O": 1, "cc(c)O": 1, "cc(N)[nH]c([nH])=O": 1, "CCC(=O)[O-]": 1, "CC(O)C(O)CO": 1, "CC(O)C(O)CN": 1, "CCCC(=O)[O-]": 1, "CCC(=O)NC": 1, "cCc(c(N)[nH])c([nH])=O": 1, "cc([nH])=O": 1, "cN(C)c([nH]c)c(c)C": 1, "ccc(O)cc": 1, "CC(O)C(O)C(C)O": 1, "cccc(c)O": 1, "CCCC(C)N": 2, "CC(O)COP": 1, "COP(=O)([O-])OC": 1, "CC(C)OP(=O)([O-])O": 1, "cc(c)N(CC)c(c)[nH]": 1, "cc(=O)[nH]c([nH])=O": 1, "CC(C)O": 4, "CC(OP)C(N)=O": 1, "CC(=O)[O-]": 6, "cN(C)c(cc)c(c)C": 1}, "C01081": {"csc(CC)c(C)[n+]": 1, "cC[n+](cs)c(c)C": 1, "cncc(c)C": 1, "cc(C)sc[n+]": 1, "CCOP(=O)([O-])[O-]": 1, "cc(s)CCO": 1, "cc(C)[n+]": 1, "ccnc(C)n": 1, "csc[n+](c)C": 1, "O=P([O-])([O-])O": 3, "Cc(n)n": 1, "COP(=O)([O-])[O-]": 1, "ncc(C[n+])c(n)N": 1, "cnc(C)nc": 1, "cnc(N)c(c)C": 1, "cc(n)N": 1, "cc(c)C[n+](c)c": 1, "cCCOP": 1, "c[n+](C)c(C)c(C)s": 1, "cc(N)nc(C)n": 1}, "C00497": {"CCC(O)C(=O)[O-]": 1, "CCC(=O)[O-]": 1, "CC(O)C(=O)[O-]": 1, "CC(C)O": 1, "CC(=O)[O-]": 4, "CC(O)CC(=O)[O-]": 1}, "C00559": {"cc(n)n(cn)C(C)O": 1, "COC(CO)C(C)O": 1, "cn(c)C(CC)OC": 1, "CCC(O)C(C)O": 1, "cncnc": 1, "cnc(c(c)n)n(c)C": 1, "cc(N)ncn": 1, "CC(O)CC(n)O": 1, "cc(n)ncn": 1, "cc(n)N": 1, "CCO": 1, "CC(O)CO": 1, "cnc(N)c(c)n": 1, "cnc(c(n)N)c(n)n": 1, "CC(C)O": 1, "cc(c)ncn": 1, "CC(C)OC(C)n": 1, "cncn(c)C": 1}, "C00558": {"CC(O)C(O)C(C)O": 1, "CC(C)(O)O": 1, "CC(C)O": 2, "CC(C)OC(C)(C)O": 1, "CCO": 1, "CC(O)C(=O)[O-]": 1, "COC(O)(CO)C(C)O": 1, "CC(=O)[O-]": 2, "CC(O)(O)CO": 1, "CC(O)C(O)C(C)(O)O": 1, "COC(C(=O)[O-])C(C)O": 1}, "C00492": {"CC(O)C(O)C(C)(O)O": 1, "COC(CO)C(C)O": 3, "CC(O)CO": 2, "CC(O)OC(C)(C)O": 1, "CC(O)C(O)C(O)O": 2, "CC(C)O": 8, "COC(OC)C(C)O": 2, "CC(C)OC(C)(C)O": 1, "CCO": 3, "COC(CO)(OC)C(C)O": 1, "CC(O)C(O)C(C)O": 5, "CC(O)(O)CO": 1, "CCOC(C)O": 1, "CC(C)OC(C)O": 2, "COCC(C)O": 1}, "C00493": {"C=CC(O)C(C)O": 1, "CC=C(CC)C(=O)[O-]": 1, "C=C(C)C(=O)[O-]": 1, "CCC(O)C(C)O": 1, "CC(=C)CC(C)O": 1, "CC(O)C(O)C(C)O": 1, "CC(C)O": 3, "CC(=O)[O-]": 2, "CC(C)=CC(C)O": 1}, "C00887": {"[N-]=[N+]=O": 2, "[N+]": 1}, "C01089": {"CCC(C)O": 1, "CC(O)CC(=O)[O-]": 1, "CCC(=O)[O-]": 1, "CC(=O)[O-]": 2, "CC(C)O": 2}, "C00885": {"CC(=C)OC(C)C": 1, "CC=C(C(=O)[O-])C(C)O": 1, "CC(=C)C(O)C(C)O": 1, "C=CC=CC": 1, "C=C(O)C(=O)[O-]": 1, "CC(C)=CC=C": 1, "COC(C=C)C(C)O": 1, "CC(=C)O": 1, "CC(C)O": 1, "C=C(C)C(=O)[O-]": 1, "CC(=O)[O-]": 4, "C=C(OC)C(=O)[O-]": 1, "CC=CC(C)O": 1}, "C00556": {"ccc(cc)CO": 1, "cCO": 1, "cccc(c)C": 2, "ccccc": 3, "cc(c)CO": 1}, "C00498": {"cn(c)C(OC)C(C)O": 1, "O=P([O-])(O)O": 4, "CC(C)O": 5, "cncnc": 1, "CC(O)C(O)C(n)O": 1, "CCO": 1, "CC(O)CO": 1, "cnc(N)c(c)n": 1, "cc(n)n(cn)C(C)O": 1, "cc(N)ncn": 1, "CC(O)C(O)C(O)O": 1, "CCOP(=O)([O-])O": 1, "cnc(c(n)N)c(n)n": 1, "cncn(c)C": 1, "O=P([O-])(O)OP(=O)([O-])O": 1, "cc(n)ncn": 1, "CC(O)C(O)C(C)O": 3, "CC(C)OC(C)n": 1, "cc(c)ncn": 1, "COC(CO)C(C)O": 2, "CC(O)COP": 1, "COC(OP)C(C)O": 1, "CC(O)OP(=O)([O-])O": 1, "cnc(c(c)n)n(c)C": 1, "cc(n)N": 1, "COP(=O)([O-])OP": 2, "CC(C)OC(C)O": 1}, "C00882": {"cn(c)C(OC)C(C)O": 1, "O=P([O-])(O)O": 4, "CNC(=O)C(C)O": 1, "CC(C)O": 3, "cncnc": 1, "CC(O)C(O)C(n)O": 1, "cnc(c(c)n)n(c)C": 1, "CC(C)(C)C": 2, "cnc(N)c(c)n": 1, "NCCC(N)=O": 1, "cc(n)n(cn)C(C)O": 1, "CC(N)=O": 2, "cc(N)ncn": 1, "CC(O)C(C)(C)CO": 1, "cnc(c(n)N)c(n)n": 1, "CCOP(=O)([O-])O": 2, "cncn(c)C": 1, "O=P([O-])(O)OP(=O)([O-])O": 1, "CCC(=O)NC": 1, "CCCNC": 1, "CC(C)(C)COP": 1, "cc(n)ncn": 1, "CC(O)C(O)C(C)O": 1, "CCNC(C)=O": 2, "CCS": 1, "CC(C)OC(C)n": 1, "cc(c)ncn": 1, "COC(CO)C(C)O": 1, "CC(O)COP": 1, "CC(C)(C)C(O)C(N)=O": 1, "cc(n)N": 1, "COP(=O)([O-])OP": 2, "NCCS": 1, "CNCCS": 1}, "C00552": {"CC(O)C(O)C(=O)[O-]": 2, "CC(=O)[O-]": 4, "CC(O)C(=O)[O-]": 2, "CC(C)O": 2}, "C00078": {"CC(C)[NH3+]": 1, "ccc([nH]c)c(c)c": 1, "cc[nH]c(c)c": 1, "cCC([NH3+])C(=O)[O-]": 1, "CC([NH3+])Cc(c)c": 1, "cc(c)c(c[nH])CC": 1, "cccc(c)c": 1, "CC([NH3+])C(=O)[O-]": 1, "CC(=O)[O-]": 2, "ccccc": 2, "ccc(c(c)C)c(c)[nH]": 1, "cccc(c)[nH]": 1, "c[nH]cc(c)C": 1}, "C00376": {"C=C(C)CCC": 1, "CC=O": 1, "CC(=C)C(C)(C)CC": 1, "CC=CC(=C)C": 3, "CC(C)=CC=C": 1, "C=CC(=C(C)C)C(C)(C)C": 1, "CCCCC": 1, "C=C(C)C": 1, "CC(C)(C)CCC": 1, "CC=C(C)C=C": 2, "CC(C)=C(C)CC": 1, "CC(C)(C)C": 2, "CC=CC=C": 1, "CC(C)=CC=O": 1, "C=CC=O": 1, "CC(=C)C": 2}, "C00073": {"CCSC": 1, "CC(C)[NH3+]": 1, "CCCSC": 1, "CCC([NH3+])C(=O)[O-]": 1, "CC([NH3+])CCS": 1, "CSC": 1, "CC([NH3+])C(=O)[O-]": 1, "CC(=O)[O-]": 2}, "C00379": {"CCO": 2, "CC(O)CO": 2, "CC(O)C(O)CO": 2, "CC(O)C(O)C(C)O": 1, "CC(C)O": 3}, "C00077": {"CC([NH3+])CCC": 1, "CC[NH3+]": 1, "CC(C)[NH3+]": 1, "CCC([NH3+])C(=O)[O-]": 1, "CC([NH3+])C(=O)[O-]": 1, "CC(=O)[O-]": 2, "CCC[NH3+]": 1, "CCCC[NH3+]": 1}, "C00074": {"O=P([O-])([O-])O": 3, "CC(=C)OP(=O)([O-])[O-]": 1, "C=C(OP)C(=O)[O-]": 1, "C=C(O)C(=O)[O-]": 1, "CC(=C)O": 1, "COP(=O)([O-])[O-]": 1, "CC(=O)[O-]": 2}, "C00075": {"nc([nH])=O": 1, "cn(c)C(OC)C(C)O": 1, "O=P([O-])(O)O": 7, "CC(O)COP": 1, "O=P([O-])(O)OP(=O)([O-])O": 2, "O=P([O-])(OP)OP": 1, "CC(C)O": 2, "ccn(c([nH])=O)C(C)O": 1, "COC(CO)C(C)O": 1, "CC(O)C(O)C(n)O": 1, "ccc(=O)[nH]c": 1, "cc(=O)[nH]c(n)=O": 1, "cccn(c)C": 1, "COP(=O)([O-])OP": 1, "CCOP(=O)([O-])O": 1, "CC(O)C(O)C(C)O": 1, "O=P([O-])(O)OP": 1, "c[nH]c(=O)n(c)C": 1, "cc([nH])=O": 1, "nccc([nH])=O": 1, "CC(C)OC(C)n": 1}, "C01620": {"CC(O)C(O)CO": 1, "CC(=O)[O-]": 2, "CCO": 1, "CC(O)CO": 1, "CC(O)C(=O)[O-]": 1, "CC(C)O": 2, "CC(O)C(O)C(=O)[O-]": 1}, "C00087": {"S": 1}, "C00086": {"C": 1, "NC(N)=O": 3}, "C00085": {"COC(CO)C(C)O": 1, "O=P([O-])([O-])O": 3, "CC(O)COP": 1, "CCOP(=O)([O-])[O-]": 1, "CC(O)C(O)C(C)O": 1, "CC(C)(O)O": 1, "CC(C)O": 2, "CC(C)OC(C)(C)O": 1, "CCO": 1, "COP(=O)([O-])[O-]": 1, "COC(O)(CO)C(C)O": 1, "CC(O)(O)CO": 1, "CC(O)C(O)C(C)(O)O": 1}, "C00084": {"CC=O": 2, "C": 1}, "C00083": {"cn(c)C(OC)C(C)O": 1, "O=P([O-])(O)O": 4, "CNC(=O)C(C)O": 1, "CCC(=O)SC": 1, "cncnc": 1, "CC(O)C(O)C(n)O": 1, "cnc(c(c)n)n(c)C": 1, "CC(C)(C)C": 2, "cnc(N)c(c)n": 1, "NCCC(N)=O": 1, "cc(n)n(cn)C(C)O": 1, "O=P([O-])([O-])O": 3, "CC(N)=O": 2, "O=C([O-])CC(=O)S": 1, "cc(N)ncn": 1, "CC(O)C(C)(C)CO": 1, "cnc(c(n)N)c(n)n": 1, "CCOP(=O)([O-])O": 2, "CCSC(C)=O": 1, "cncn(c)C": 1, "CC(O)C(OP)C(C)O": 1, "O=P([O-])(O)OP(=O)([O-])O": 1, "CC(=O)S": 1, "CCC(=O)NC": 1, "CCCNC": 1, "CC(C)(C)COP": 1, "cc(n)ncn": 1, "CC(C)O": 2, "CCNC(C)=O": 2, "CCC(=O)[O-]": 1, "CC(C)OC(C)n": 1, "cc(c)ncn": 1, "COC(CO)C(C)O": 1, "CC(O)COP": 1, "CC(C)(C)C(O)C(N)=O": 1, "CSCCN": 1, "CC(C)OP(=O)([O-])[O-]": 1, "cc(n)N": 1, "COP(=O)([O-])[O-]": 1, "COP(=O)([O-])OP": 2, "CC(=O)[O-]": 2, "CNCCS": 1}, "C00082": {"CC(C)[NH3+]": 1, "ccc(cc)CC": 1, "cc(c)O": 1, "cCC([NH3+])C(=O)[O-]": 1, "ccc(O)cc": 1, "CC([NH3+])Cc(c)c": 1, "cccc(c)C": 2, "CC([NH3+])C(=O)[O-]": 1, "CC(=O)[O-]": 2, "cccc(c)O": 2}, "C00081": {"cn(c)C(OC)C(C)O": 1, "O=P([O-])(O)O": 7, "CC(O)C(O)C(C)O": 1, "CC(O)C(O)C(n)O": 1, "cc(n)nc[nH]": 1, "cnc(c(c)n)n(c)C": 1, "cnc(c([nH])=O)c(n)n": 1, "cc(n)n(cn)C(C)O": 1, "cc(=O)[nH]cn": 1, "c[nH]c(=O)c(c)n": 1, "cnc[nH]c": 1, "CCOP(=O)([O-])O": 1, "O=P([O-])(O)OP": 1, "cncn(c)C": 1, "O=P([O-])(O)OP(=O)([O-])O": 2, "cc([nH])=O": 1, "CC(C)O": 2, "CC(C)OC(C)n": 1, "cc(c)ncn": 1, "COC(CO)C(C)O": 1, "CC(O)COP": 1, "O=P([O-])(OP)OP": 1, "COP(=O)([O-])OP": 1}, "C02359": {"Cc(c)c(F)cc": 1, "cc(c)C(=O)[O-]": 1, "ccc(C(=O)[O-])c(c)F": 1, "cccc(c)F": 1, "Cc(c)ccc": 1, "cC(=O)[O-]": 2, "ccccc": 2, "cc(c)F": 1}, "C18247": {"CC(Cl)Cl": 3, "C": 1}, "C00089": {"CC(O)C(O)C(C)(O)O": 1, "COC(CO)C(C)O": 2, "CC(O)CO": 2, "CC(O)OC(C)(C)O": 1, "CC(O)C(O)C(O)O": 1, "CC(C)O": 5, "COC(OC)C(C)O": 1, "CC(C)OC(C)(C)O": 1, "CCO": 3, "COC(CO)(OC)C(C)O": 1, "CC(O)C(O)C(C)O": 3, "CC(O)(O)CO": 1, "CC(C)OC(C)O": 1}, "C00088": {"O=NO": 2, "N": 1}, "C00672": {"COC(CO)C(C)O": 1, "O=P([O-])([O-])O": 3, "CCC(O)C(C)O": 1, "CC(O)CC(O)O": 1, "CC(O)OP(=O)([O-])[O-]": 1, "CCO": 1, "CC(O)CO": 1, "CC(C)O": 1, "COP(=O)([O-])[O-]": 1, "CC(C)OC(C)O": 1, "CCC(OC)OP": 1}, "C00673": {"COC(CO)C(C)O": 1, "CC(O)O": 1, "CC(O)COP": 1, "CCC(O)C(C)O": 1, "CC(O)CC(O)O": 1, "CCOP(=O)([O-])[O-]": 1, "O=P([O-])([O-])O": 3, "COP(=O)([O-])[O-]": 1, "CC(C)O": 1, "CC(C)OC(C)O": 1, "CCC(O)OC": 1}, "C02226": {"C=CC(=O)[O-]": 1, "C=C(C)C(=O)[O-]": 1, "CC(C)=CC(=O)[O-]": 1, "CC(=O)[O-]": 4, "CC=C(C)C(=O)[O-]": 1, "CC(=C)C": 1}, "C80025": {"cc(c)C(=O)[O-]": 1, "ccc(C(=O)[O-])c(c)I": 1, "cc(c)I": 1, "Cc(c)ccc": 1, "cC(=O)[O-]": 2, "ccccc": 2, "Cc(c)c(I)cc": 1, "cccc(c)I": 1}, "C00106": {"c[nH]c(=O)[nH]c": 1, "[nH]ccc([nH])=O": 1, "cc(=O)[nH]c([nH])=O": 1, "cc([nH])=O": 1, "cc[nH]c([nH])=O": 1, "ccc[nH]c": 1, "[nH]c([nH])=O": 1, "ccc(=O)[nH]c": 1}, "C00104": {"cn(c)C(OC)C(C)O": 1, "O=P([O-])(O)O": 5, "CC(O)C(O)C(C)O": 1, "CC(O)C(O)C(n)O": 1, "cc(n)nc[nH]": 1, "cnc(c(c)n)n(c)C": 1, "cnc(c([nH])=O)c(n)n": 1, "cc(n)n(cn)C(C)O": 1, "cc(=O)[nH]cn": 1, "c[nH]c(=O)c(c)n": 1, "cnc[nH]c": 1, "CCOP(=O)([O-])O": 1, "O=P([O-])(O)OP": 1, "cncn(c)C": 1, "O=P([O-])(O)OP(=O)([O-])O": 1, "cc([nH])=O": 1, "CC(C)O": 2, "CC(C)OC(C)n": 1, "cc(c)ncn": 1, "COC(CO)C(C)O": 1, "CC(O)COP": 1, "COP(=O)([O-])OP": 1}, "C00105": {"nc([nH])=O": 1, "cn(c)C(OC)C(C)O": 1, "O=P([O-])([O-])O": 3, "CC(O)COP": 1, "CCOP(=O)([O-])[O-]": 1, "CC(C)O": 2, "ccn(c([nH])=O)C(C)O": 1, "COC(CO)C(C)O": 1, "CC(O)C(O)C(n)O": 1, "ccc(=O)[nH]c": 1, "cc(=O)[nH]c(n)=O": 1, "COP(=O)([O-])[O-]": 1, "cccn(c)C": 1, "CC(O)C(O)C(C)O": 1, "c[nH]c(=O)n(c)C": 1, "cc([nH])=O": 1, "nccc([nH])=O": 1, "CC(C)OC(C)n": 1}, "C00103": {"COC(CO)C(C)O": 1, "O=P([O-])([O-])O": 3, "CC(O)C(O)C(O)O": 1, "COC(OP)C(C)O": 1, "CC(O)C(O)C(C)O": 2, "CC(O)OP(=O)([O-])[O-]": 1, "CCO": 1, "CC(O)CO": 1, "CC(C)O": 3, "COP(=O)([O-])[O-]": 1, "CC(C)OC(C)O": 1}, "C00100": {"cn(c)C(OC)C(C)O": 1, "O=P([O-])(O)O": 4, "CNC(=O)C(C)O": 1, "CCC(=O)SC": 1, "CCCNC": 1, "CC(O)C(O)C(n)O": 1, "cc(n)ncn": 1, "CC(C)(C)C": 2, "cnc(N)c(c)n": 1, "CCC(=O)S": 1, "NCCC(N)=O": 1, "CCC": 1, "cc(n)n(cn)C(C)O": 1, "O=P([O-])([O-])O": 3, "CC(N)=O": 2, "cncnc": 1, "cc(N)ncn": 1, "CC(O)C(C)(C)CO": 1, "cnc(c(n)N)c(n)n": 1, "CCOP(=O)([O-])O": 2, "CC(O)C(OP)C(C)O": 1, "O=P([O-])(O)OP(=O)([O-])O": 1, "CC(=O)S": 1, "CCC(=O)NC": 1, "CC(C)(C)COP": 1, "CCSC(C)=O": 1, "CC(C)O": 2, "CC(O)COP": 1, "CC(C)OC(C)n": 1, "cc(c)ncn": 1, "COC(CO)C(C)O": 1, "CCNC(C)=O": 2, "CSCCN": 1, "CC(C)(C)C(O)C(N)=O": 1, "cnc(c(c)n)n(c)C": 1, "CC(C)OP(=O)([O-])[O-]": 1, "cc(n)N": 1, "COP(=O)([O-])[O-]": 1, "COP(=O)([O-])OP": 2, "cncn(c)C": 1, "CNCCS": 1}, "C00101": {"CNC(CC)C(=O)[O-]": 1, "cC(N)=O": 1, "nc(N)[nH]": 1, "cc(N)[nH]c(n)N": 1, "Cc(c)ccc": 2, "cc(c)NC(C)C": 1, "cnc(=O)c(c)N": 1, "cc(n)=O": 1, "cNC(CN)CN": 1, "cnc(N)[nH]c": 1, "cc(=O)nc(N)[nH]": 1, "ccc(cc)NC": 1, "CCCC(C)N": 1, "ccc(cc)C(N)=O": 1, "CCCC(=O)[O-]": 1, "CNc(c(N)[nH])c(n)=O": 1, "c[nH]c(NC)c(c)N": 1, "CCC(=O)[O-]": 1, "CC(N)C(=O)[O-]": 1, "cccc(c)N": 2, "cC(=O)NC(C)C": 1, "cNCC(C)N": 2, "cc(c)NCC": 1, "cc([nH])NCC": 1, "cc(c)C(=O)NC": 1, "CC(=O)[O-]": 4}, "C00109": {"CC(=O)C(=O)[O-]": 1, "CC(C)=O": 1, "CCC(=O)C(=O)[O-]": 1, "CC(=O)CC": 1, "CC(=O)[O-]": 2, "CCC": 1}, "C03483": {"cn(c)C(OC)C(C)O": 1, "O=P([O-])(O)O": 9, "CC(C)O": 2, "cncnc": 1, "CC(O)C(O)C(n)O": 1, "cnc(c(c)n)n(c)C": 1, "cnc(N)c(c)n": 1, "cc(n)n(cn)C(C)O": 1, "cc(N)ncn": 1, "CCOP(=O)([O-])O": 1, "cnc(c(n)N)c(n)n": 1, "O=P([O-])(O)OP": 1, "cncn(c)C": 1, "O=P([O-])(O)OP(=O)([O-])O": 3, "cc(n)ncn": 1, "CC(O)C(O)C(C)O": 1, "CC(C)OC(C)n": 1, "cc(c)ncn": 1, "COC(CO)C(C)O": 1, "CC(O)COP": 1, "O=P([O-])(OP)OP": 2, "cc(n)N": 1, "COP(=O)([O-])OP": 1}, "C11695": {"CC(N)=O": 1, "CCNC(C)=O": 1, "CCCC(N)=O": 1, "C=CCC=C": 3, "CCO": 1, "CNCCO": 1, "CCC(=O)NC": 1, "CC=CCC": 2, "C=CCCC": 2, "CCCC": 1, "CCC=CC": 6, "NCCO": 1, "CCCCC": 3, "CCC": 1}, "C02295": {"C=C(C)C(=O)[O-]": 1, "CC(=C)C(C)C(=O)[O-]": 1, "CC(C)C(=O)[O-]": 1, "CC(C)C(=C)C(=O)[O-]": 1, "CC(=O)[O-]": 4, "CC(C)C": 1, "CC(=C)C": 1}, "C00360": {"cc(n)n(cn)C(C)O": 1, "COC(CO)C(C)O": 1, "cn(c)C(CC)OC": 1, "CC(O)COP": 1, "CCC(O)C(C)O": 1, "CC(C)OC(C)n": 1, "CCOP(=O)([O-])[O-]": 1, "cc(N)ncn": 1, "CC(O)CC(n)O": 1, "cc(n)ncn": 1, "cc(n)N": 1, "cnc(c(c)n)n(c)C": 1, "COP(=O)([O-])[O-]": 1, "cnc(N)c(c)n": 1, "cnc(c(n)N)c(n)n": 1, "CC(C)O": 1, "cncnc": 1, "cc(c)ncn": 1, "O=P([O-])([O-])O": 3, "cncn(c)C": 1}, "C03178": {"c[nH]c(=O)[nH]c": 1, "c[n-]c(=O)c([nH])=O": 1, "cc(=O)[n-]c(c)c": 1, "c[nH]c(=O)c(c)[n-]": 1, "cc(=O)[nH]c([nH])=O": 1, "cc(=O)[nH]c(c)[nH]": 1, "cc([nH])=O": 2, "cc([nH])[nH]c([nH])=O": 1, "c[nH]c([nH]c)c(c)[n-]": 1, "c[n-]c(c([nH])=O)c([nH])[nH]": 1, "cc([n-])=O": 1, "[nH]c([nH])=O": 1, "c[nH]c(=O)c([n-])=O": 1}, "C00361": {"O=P([O-])(O)O": 5, "nc(N)[nH]": 1, "cnc(c(c)n)n(c)C": 1, "cc(n)nc(N)[nH]": 1, "cnc(c([nH])=O)c(n)n": 1, "cc(n)n(cn)C(C)O": 1, "cnc(N)[nH]c": 1, "c[nH]c(=O)c(c)n": 1, "cc(=O)[nH]c(n)N": 1, "CCOP(=O)([O-])O": 1, "O=P([O-])(O)OP": 1, "cncn(c)C": 1, "O=P([O-])(O)OP(=O)([O-])O": 1, "CC(O)CC(n)O": 1, "cc([nH])=O": 1, "CC(C)O": 1, "CC(C)OC(C)n": 1, "cc(c)ncn": 1, "COC(CO)C(C)O": 1, "CC(O)COP": 1, "CCC(O)C(C)O": 1, "COP(=O)([O-])OP": 1, "cn(c)C(CC)OC": 1}, "C00170": {"CCSC": 1, "cc(n)n(cn)C(C)O": 1, "cn(c)C(OC)C(C)O": 1, "cnc(c(n)N)c(n)n": 1, "cnc(c(c)n)n(c)C": 1, "CSCC(C)O": 1, "cncnc": 1, "CSC": 1, "cc(n)N": 1, "cc(N)ncn": 1, "cc(n)ncn": 1, "CC(O)C(O)C(n)O": 1, "CC(O)C(O)C(C)O": 1, "CC(C)O": 2, "cc(c)ncn": 1, "cnc(N)c(c)n": 1, "CC(C)OC(C)n": 1, "COC(CS)C(C)O": 1, "cncn(c)C": 1}, "C00178": {"c[nH]c(=O)c(c)C": 1, "c[nH]c(=O)[nH]c": 1, "[nH]c([nH])=O": 1, "Cc(c[nH])c([nH])=O": 1, "cc(=O)[nH]c([nH])=O": 1, "cc([nH])=O": 1, "cc[nH]c([nH])=O": 1, "cc(c)C": 1, "c[nH]cc(c)C": 1}, "C04348": {"cn(c)C(OC)C(C)O": 1, "O=P([O-])(O)O": 4, "CNC(=O)C(C)O": 1, "CCC(=O)SC": 1, "cncnc": 1, "CC(O)C(O)C(n)O": 1, "cnc(c(c)n)n(c)C": 1, "CC(C)(C)C": 2, "cnc(N)c(c)n": 1, "NCCC(N)=O": 1, "cc(n)n(cn)C(C)O": 1, "O=P([O-])([O-])O": 3, "CC(N)=O": 2, "cc(N)ncn": 1, "CC(O)C(C)(C)CO": 1, "cnc(c(n)N)c(n)n": 1, "CCOP(=O)([O-])O": 2, "CCSC(C)=O": 1, "cncn(c)C": 1, "CCC(O)C(=O)[O-]": 1, "CC(O)C(OP)C(C)O": 1, "O=P([O-])(O)OP(=O)([O-])O": 1, "CC(=O)S": 1, "CCC(=O)NC": 1, "CCCNC": 1, "CC(C)(C)COP": 1, "cc(n)ncn": 1, "CC(C)O": 3, "CCNC(C)=O": 2, "CC(C)OC(C)n": 1, "cc(c)ncn": 1, "COC(CO)C(C)O": 1, "CC(O)COP": 1, "CC(C)(C)C(O)C(N)=O": 1, "CSCCN": 1, "CC(C)OP(=O)([O-])[O-]": 1, "cc(n)N": 1, "COP(=O)([O-])[O-]": 1, "COP(=O)([O-])OP": 2, "CC(O)C(=O)[O-]": 1, "CC(=O)[O-]": 2, "CC(O)CC(=O)S": 1, "CNCCS": 1}, "C06670": {"Cc(c)c(Cl)cc": 1, "cc(c)C(=O)[O-]": 1, "ccc(Cl)cc": 1, "cc(Cl)cc(c)Cl": 1, "ccc(C(=O)[O-])c(c)Cl": 1, "Cc(c)ccc": 1, "cccc(c)Cl": 1, "cC(=O)[O-]": 2, "cc(c)Cl": 2}, "C07086": {"CCc(cc)cc": 1, "cc(c)CC(=O)[O-]": 1, "cCC(=O)[O-]": 1, "cccc(c)C": 2, "CC(=O)[O-]": 2, "ccccc": 3}, "C04268": {"c[nH]c(=O)c(c)C": 1, "O=P([O-])(O)O": 4, "Cc(cn)c([nH])=O": 1, "COC(C)C(C)[NH3+]": 1, "CC(C)[NH3+]": 1, "ccn(c([nH])=O)C(C)O": 1, "CC(O)C(O)C(O)O": 1, "CCOP(=O)([O-])O": 1, "cc(c)C": 1, "CC(O)C([NH3+])C(C)O": 1, "CC([NH3+])C(O)C(C)O": 1, "cc(=O)[nH]c(n)=O": 1, "O=P([O-])(O)OP(=O)([O-])O": 1, "CC(O)CC(n)O": 1, "cc([nH])=O": 1, "CC(C)O": 4, "c[nH]c(=O)n(c)C": 1, "CC(C)OC(C)n": 1, "nc([nH])=O": 1, "COC(CO)C(C)O": 1, "CC(O)COP": 1, "CCC(O)C(C)O": 1, "COC(OP)C(C)O": 1, "CC(O)OP(=O)([O-])O": 1, "cc(C)cn(c)C": 1, "COP(=O)([O-])OP": 2, "cn(c)C(CC)OC": 1, "CC(C)OC(C)O": 1}, "C16310": {"CC=O": 1, "C=CCC=O": 1, "CCC=CC": 1, "CC=CCC": 1, "CCC=O": 1, "C=CCC": 1, "CCC": 1}, "C00854": {"CCC(O)CC": 1, "CCCCC": 3, "CCCC(C)O": 2, "CC(C)O": 1}, "C01179": {"CC(=O)C(=O)[O-]": 1, "CC(C)=O": 1, "cCC(=O)C(=O)[O-]": 1, "CCc(cc)cc": 1, "CC(=O)Cc(c)c": 1, "cc(c)O": 1, "ccc(O)cc": 1, "cccc(c)C": 2, "CC(=O)[O-]": 2, "cccc(c)O": 2}, "C04823": {"cc(N)n(cn)C(C)O": 1, "cn(c)C(OC)C(C)O": 1, "cC(N)=O": 1, "CCC(NC)C(=O)[O-]": 1, "CC(O)C(O)C(n)O": 1, "CC(O)C(O)C(C)O": 1, "CC(N)C(=O)[O-]": 1, "cc(N)n": 1, "CC(N)CC(=O)[O-]": 1, "O=P([O-])([O-])O": 3, "CCOP(=O)([O-])[O-]": 1, "Cc(c)ncn": 1, "CCC(=O)[O-]": 1, "COP(=O)([O-])[O-]": 1, "Cc(n)c(N)n(c)C": 1, "CC(C)O": 2, "cc(n)C(=O)NC": 1, "CC(C)OC(C)n": 1, "cC(=O)NC(C)C": 1, "COC(CO)C(C)O": 1, "CC(O)COP": 1, "cnc(C(N)=O)c(N)n": 1, "CC(=O)[O-]": 4, "cncn(c)C": 1}, "C02990": {"CCCC(=O)O": 1, "CCC(=O)OC": 1, "CC(=O)OC(C)C": 1, "CC[N+](C)(C)C": 1, "CCC(=O)[O-]": 1, "CCCC": 1, "CC(O)C[N+](C)(C)C": 1, "C[N+](C)(C)C": 3, "CCC(C[N+])OC": 1, "CC(=O)O": 1, "CC(=O)[O-]": 2, "CCCCC": 12, "CC(O)CC(=O)[O-]": 1, "CCC": 1}, "C01172": {"COC(CO)C(C)O": 1, "CC(O)O": 1, "CC(O)COP": 1, "CC(O)C(O)C(O)O": 1, "CCOP(=O)([O-])[O-]": 1, "COC(O)C(C)O": 1, "CC(C)O": 3, "COP(=O)([O-])[O-]": 1, "CC(O)C(O)C(C)O": 2, "CC(C)OC(C)O": 1, "O=P([O-])([O-])O": 3}, "C01175": {"cc(O)c(O)c(c)O": 1, "cc(c)O": 1, "COC(OC)C(C)O": 1, "CC(O)CO": 1, "COC(CO)C(C)O": 1, "CC(O)C(O)C(O)O": 1, "CCO": 1, "cC=CC(=O)O": 1, "CC(O)C(O)C(C)O": 2, "CC(=O)OC(C)O": 1, "ccc(OC)c(c)O": 2, "CC(C)O": 3, "cOC": 2, "CC=Cc(c)c": 1, "C=Cc(cc)cc": 1, "cc(c)OC": 2, "Cc(c)cc(c)O": 2, "C=CC(=O)OC": 1, "CC(C)OC(C)O": 1, "CC(=O)O": 1}, "C00543": {"C[NH2+]C": 2, "[NH2+]": 1}, "C03557": {"[NH3+]CCP(=O)([O-])O": 1, "CC[NH3+]": 1, "CCP(=O)([O-])O": 1, "CP(=O)([O-])O": 3, "[NH3+]CCP": 1}, "C14705": {"ClCC(Cl)(Cl)Cl": 2, "CC(Cl)(Cl)Cl": 3, "CCCl": 1}, "C03410": {"CC(=O)NC(C)C": 1, "CC(O)C(O)CO": 1, "CC(=O)[O-]": 2, "CC(O)(O)CC(C)O": 1, "CC(N)=O": 1, "CCC(O)C(C)N": 1, "CC(C)O": 3, "CC(C)(O)O": 1, "CC(O)(O)C(=O)[O-]": 1, "NC(=O)CO": 1, "CNC(=O)CO": 1, "CCO": 2, "CC(O)CO": 1, "CNC(C(C)O)C(C)O": 1, "CC(O)C(O)C(C)O": 1, "COC(C(C)N)C(C)O": 1, "CC(C)(O)OC(C)C": 1, "CCC(O)(OC)C(=O)[O-]": 1}, "C08240": {"COC(OC)C(C)O": 1, "CC(O)O": 1, "CC(O)C(O)C(O)O": 2, "COC(O)C(C)O": 1, "CC(O)C(O)C(C)O": 4, "COC(CO)C(C)O": 2, "CCO": 1, "CC(O)CO": 1, "CC(C)O": 6, "COCC(C)O": 1, "CC(C)OC(C)O": 2, "CCOC(C)O": 1}, "C00680": {"CC(C)[NH3+]": 2, "CC([NH3+])CCC": 2, "CCC([NH3+])C(=O)[O-]": 2, "CC([NH3+])C(=O)[O-]": 2, "CC(=O)[O-]": 4, "CCCCC": 1}, "C00683": {"cn(c)C(OC)C(C)O": 1, "O=P([O-])(O)O": 4, "CNC(=O)C(C)O": 1, "CC(C)C(=O)[O-]": 1, "CCCNC": 1, "CC(O)C(O)C(n)O": 1, "CC(C)C(=O)SC": 1, "CC(C(=O)[O-])C(=O)S": 1, "CC(C)(C)C": 2, "cnc(N)c(c)n": 1, "NCCC(N)=O": 1, "cc(n)n(cn)C(C)O": 1, "O=P([O-])([O-])O": 3, "cc(n)ncn": 1, "CC(N)=O": 2, "cncnc": 1, "cc(N)ncn": 1, "CC(O)C(C)(C)CO": 1, "cnc(c(n)N)c(n)n": 1, "CCOP(=O)([O-])O": 2, "CC(O)C(OP)C(C)O": 1, "O=P([O-])(O)OP(=O)([O-])O": 1, "CC(=O)S": 1, "CCC(=O)NC": 1, "CC(C)(C)COP": 1, "CCSC(C)=O": 1, "CC(C)O": 2, "CC(O)COP": 1, "CC(C)C": 1, "CC(C)OC(C)n": 1, "cc(c)ncn": 1, "COC(CO)C(C)O": 1, "CCNC(C)=O": 2, "CSCCN": 1, "CC(C)(C)C(O)C(N)=O": 1, "cnc(c(c)n)n(c)C": 1, "CC(C)OP(=O)([O-])[O-]": 1, "cc(n)N": 1, "COP(=O)([O-])[O-]": 1, "COP(=O)([O-])OP": 2, "CC(=O)[O-]": 2, "cncn(c)C": 1, "CNCCS": 1}, "C01286": {"CC(=O)C(=O)[O-]": 1, "CC(C)=O": 1, "CC(O)C(O)CO": 1, "O=P([O-])([O-])O": 3, "CC(O)COP": 1, "CC(=O)CC(C)O": 1, "CCC(O)C(C)O": 1, "CCOP(=O)([O-])[O-]": 1, "CCC(=O)C(=O)[O-]": 1, "COP(=O)([O-])[O-]": 1, "CC(C)O": 2, "CC(=O)[O-]": 2}, "C00684": {"CC(=O)C(=O)[O-]": 1, "CC(C)=O": 1, "CCC(=O)C(=O)[O-]": 1, "CC(=O)CC(C)O": 1, "CCO": 1, "CC(O)CO": 1, "CC(C)O": 1, "CC(=O)[O-]": 2, "CCC(O)CO": 1}, "C80024": {"cccc(c)Br": 2, "ccc(Br)cc": 1, "cc(c)C(=O)[O-]": 1, "cc(c)Br": 1, "Cc(c)ccc": 2, "cC(=O)[O-]": 2, "ccc(cc)C(=O)[O-]": 1}, "C00689": {"COC(OC)C(C)O": 2, "O=P([O-])([O-])O": 3, "CC(O)COP": 1, "CC(O)C(O)C(O)O": 2, "CCOP(=O)([O-])[O-]": 1, "CC(C)O": 6, "COC(CO)C(C)O": 2, "CC(O)OC(C)O": 1, "CCO": 1, "CC(O)CO": 1, "CC(O)C(O)C(C)O": 4, "COP(=O)([O-])[O-]": 1, "CC(C)OC(C)O": 2}, "C00449": {"CC(C)[NH3+]": 1, "CCCC(=O)[O-]": 1, "CC([NH3+])CCC": 1, "CC(C)[NH2+]CC": 1, "CC([NH2+])C(=O)[O-]": 1, "CCC[NH2+]C": 1, "CCC([NH3+])C(=O)[O-]": 1, "CCC(=O)[O-]": 1, "CCCC(C)[NH2+]": 1, "CCC([NH2+]C)C(=O)[O-]": 1, "CCCC[NH2+]": 1, "CC([NH3+])C(=O)[O-]": 1, "CC(=O)[O-]": 6, "CCCCC": 1}, "C05271": {"cn(c)C(OC)C(C)O": 1, "O=P([O-])(O)O": 4, "CNC(=O)C(C)O": 1, "CCCNC": 1, "CC(O)C(O)C(n)O": 1, "cc(n)ncn": 1, "CC(C)(C)C": 2, "cnc(N)c(c)n": 1, "NCCC(N)=O": 1, "CCC": 1, "cc(n)n(cn)C(C)O": 1, "O=P([O-])([O-])O": 3, "CC(N)=O": 2, "cncnc": 1, "cc(N)ncn": 1, "CC(C)OC(C)n": 1, "CC=CCC": 1, "CC(O)C(C)(C)CO": 1, "cnc(c(n)N)c(n)n": 1, "CC=CC(=O)S": 1, "CC(O)C(OP)C(C)O": 1, "C=CC(=O)SC": 1, "O=P([O-])(O)OP(=O)([O-])O": 1, "CC(=O)S": 1, "CCC(=O)NC": 1, "C=CCCC": 1, "CCCC": 1, "CC(C)(C)COP": 1, "CNCCS": 1, "CC(C)O": 2, "CC(O)COP": 1, "CCOP(=O)([O-])O": 2, "cc(c)ncn": 1, "COC(CO)C(C)O": 1, "CCNC(C)=O": 2, "CSCCN": 1, "CC(C)(C)C(O)C(N)=O": 1, "cnc(c(c)n)n(c)C": 1, "CC(C)OP(=O)([O-])[O-]": 1, "cc(n)N": 1, "CC(=O)SCC": 1, "COP(=O)([O-])[O-]": 1, "COP(=O)([O-])OP": 2, "cncn(c)C": 1}, "C02557": {"cn(c)C(OC)C(C)O": 1, "O=P([O-])(O)O": 4, "CNC(=O)C(C)O": 1, "CC(C)C(=O)[O-]": 1, "CCCNC": 1, "CC(O)C(O)C(n)O": 1, "CC(C)C(=O)SC": 1, "CC(C(=O)[O-])C(=O)S": 1, "CC(C)(C)C": 2, "cnc(N)c(c)n": 1, "NCCC(N)=O": 1, "cc(n)n(cn)C(C)O": 1, "O=P([O-])([O-])O": 3, "cc(n)ncn": 1, "CC(N)=O": 2, "cncnc": 1, "cc(N)ncn": 1, "CC(O)C(C)(C)CO": 1, "cnc(c(n)N)c(n)n": 1, "CCOP(=O)([O-])O": 2, "CC(O)C(OP)C(C)O": 1, "O=P([O-])(O)OP(=O)([O-])O": 1, "CC(=O)S": 1, "CCC(=O)NC": 1, "CC(C)(C)COP": 1, "CCSC(C)=O": 1, "CC(C)O": 2, "CC(O)COP": 1, "CC(C)C": 1, "CC(C)OC(C)n": 1, "cc(c)ncn": 1, "COC(CO)C(C)O": 1, "CCNC(C)=O": 2, "CSCCN": 1, "CC(C)(C)C(O)C(N)=O": 1, "cnc(c(c)n)n(c)C": 1, "CC(C)OP(=O)([O-])[O-]": 1, "cc(n)N": 1, "COP(=O)([O-])[O-]": 1, "COP(=O)([O-])OP": 2, "CC(=O)[O-]": 2, "cncn(c)C": 1, "CNCCS": 1}, "C80027": {"cc(c)C(=O)[O-]": 1, "cc(c)I": 1, "Cc(c)ccc": 2, "cC(=O)[O-]": 2, "ccc(cc)C(=O)[O-]": 1, "cccc(c)I": 2, "ccc(I)cc": 1}, "C01267": {"CCc(c[nH])nc": 1, "CC(C)=O": 1, "O=P([O-])([O-])O": 3, "cc(C)nc[nH]": 1, "CC(=O)COP": 1, "CCOP(=O)([O-])[O-]": 1, "cCC(=O)CO": 1, "cc(n)CC(C)=O": 1, "cnc[nH]c": 1, "c[nH]cc(C)n": 1, "COP(=O)([O-])[O-]": 1, "cc[nH]cn": 1}, "C00515": {"CC([NH3+])CCC": 1, "CC[NH3+]": 1, "CC(C)[NH3+]": 1, "CCC([NH3+])C(=O)[O-]": 1, "CC([NH3+])C(=O)[O-]": 1, "CC(=O)[O-]": 2, "CCC[NH3+]": 1, "CCCC[NH3+]": 1}, "C01845": {"C": 1, "CC(C)O": 3}, "C00920": {"cn(c)C(OC)C(C)O": 1, "O=P([O-])(O)O": 4, "CNC(=O)C(C)N": 1, "CNC(=O)C(C)O": 1, "CC(N)CSS": 1, "cncnc": 1, "CC(O)C(O)C(n)O": 1, "cnc(c(c)n)n(c)C": 1, "CC(C)(C)C": 2, "cnc(N)c(c)n": 1, "CC([NH3+])C(=O)[O-]": 1, "CCC([NH3+])C(=O)[O-]": 1, "NCCC(N)=O": 1, "cc(n)n(cn)C(C)O": 1, "CC(C)NC(C)=O": 1, "O=P([O-])([O-])O": 3, "CCCC(N)=O": 1, "CC(N)=O": 4, "NCCSS": 1, "CNC(CS)C(N)=O": 1, "cc(N)ncn": 1, "CC(O)C(C)(C)CO": 1, "cnc(c(n)N)c(n)n": 1, "CCCC(C)[NH3+]": 1, "CCOP(=O)([O-])O": 2, "cncn(c)C": 1, "CC(C)[NH3+]": 1, "CC(O)C(OP)C(C)O": 1, "O=P([O-])(O)OP(=O)([O-])O": 1, "CCC(=O)NC": 2, "CCCNC": 1, "CC(C)(C)COP": 1, "cc(n)ncn": 1, "CC(C)O": 2, "CCNC(C)=O": 3, "CCSSC": 2, "CC(C)OC(C)n": 1, "cc(c)ncn": 1, "COC(CO)C(C)O": 1, "CC(O)COP": 1, "CC(C)(C)C(O)C(N)=O": 1, "CC(C)OP(=O)([O-])[O-]": 1, "cc(n)N": 1, "COP(=O)([O-])[O-]": 1, "COP(=O)([O-])OP": 2, "CC(=O)[O-]": 4, "CNCC(=O)[O-]": 1, "NCC(=O)[O-]": 1, "CNCCS": 1}, "C00922": {"CC(=O)[O-]": 4, "CC(=C)C": 2, "C=C(C)C(=O)[O-]": 2, "CC(C)=C(C)C(=O)[O-]": 2}, "C00459": {"c[nH]c(=O)c(c)C": 1, "O=P([O-])(O)O": 7, "Cc(cn)c([nH])=O": 1, "ccn(c([nH])=O)C(C)O": 1, "CCOP(=O)([O-])O": 1, "O=P([O-])(O)OP": 1, "cc(c)C": 1, "cc(=O)[nH]c(n)=O": 1, "O=P([O-])(O)OP(=O)([O-])O": 2, "CC(O)CC(n)O": 1, "cc([nH])=O": 1, "CC(C)O": 1, "c[nH]c(=O)n(c)C": 1, "CC(C)OC(C)n": 1, "nc([nH])=O": 1, "COC(CO)C(C)O": 1, "CC(O)COP": 1, "CCC(O)C(C)O": 1, "O=P([O-])(OP)OP": 1, "cc(C)cn(c)C": 1, "COP(=O)([O-])OP": 1, "cn(c)C(CC)OC": 1}, "C00051": {"CC(C)[NH3+]": 1, "CNC(=O)C(C)N": 1, "CCCC(N)=O": 1, "CC(N)=O": 2, "CC(C)NC(C)=O": 1, "CCNC(C)=O": 1, "CNC(CS)C(N)=O": 1, "CCC(=O)NC": 1, "CCC([NH3+])C(=O)[O-]": 1, "CC([NH3+])C(=O)[O-]": 1, "CCS": 1, "CC(=O)[O-]": 4, "CC(N)CS": 1, "CCCC(C)[NH3+]": 1, "CNCC(=O)[O-]": 1, "NCC(=O)[O-]": 1}, "C00455": {"ccc(c[n+])C(N)=O": 1, "COC(CO)C(C)O": 1, "cc(c)C(N)=O": 1, "CC(O)COP": 1, "cC(N)=O": 2, "CC(O)C(O)C([n+])O": 1, "CC(C)OC(C)[n+]": 1, "CC(O)C(O)C(C)O": 1, "cccc[n+]": 1, "CC(C)O": 2, "CCOP(=O)([O-])[O-]": 1, "c[n+](c)C(OC)C(C)O": 1, "Cc(c)ccc": 1, "cc[n+](cc)C(C)O": 1, "COP(=O)([O-])[O-]": 1, "Cc(c)c[n+](c)C": 1, "O=P([O-])([O-])O": 3, "ccc[n+](c)C": 1}, "C01697": {"CCO": 2, "CC(O)CO": 2, "CC(O)C(O)CO": 2, "CC(O)C(O)C(C)O": 2, "CC(C)O": 4}, "C00331": {"CC(=O)C(=O)[O-]": 1, "CC(C)=O": 1, "cCC(=O)C(=O)[O-]": 1, "ccc([nH]c)c(c)c": 1, "cc[nH]c(c)c": 1, "CC(=O)Cc(c)c": 1, "cccc(c)c": 1, "CC(=O)[O-]": 2, "ccccc": 2, "ccc(c(c)C)c(c)[nH]": 1, "CCc(c[nH])c(c)c": 1, "cccc(c)[nH]": 1, "c[nH]cc(c)C": 1}, "C00333": {"CC(O)O": 1, "COC(O)C(C)O": 1, "CC(O)C(O)C(C)O": 2, "CC(O)C(O)C(O)O": 1, "CC(O)C(=O)[O-]": 1, "CC(C)O": 3, "CC(=O)[O-]": 2, "CC(C)OC(C)O": 1, "COC(C(=O)[O-])C(C)O": 1}, "C00332": {"cn(c)C(OC)C(C)O": 1, "O=P([O-])(O)O": 4, "CNC(=O)C(C)O": 1, "CCC(C)=O": 1, "CCCNC": 1, "CC(=O)CC(=O)S": 1, "cc(n)ncn": 1, "CC(C)(C)C": 2, "cnc(N)c(c)n": 1, "NCCC(N)=O": 1, "cc(n)n(cn)C(C)O": 1, "O=P([O-])([O-])O": 3, "CC(N)=O": 2, "cncnc": 1, "CCC(=O)SC": 1, "cc(N)ncn": 1, "CC(O)C(C)(C)CO": 1, "cnc(c(n)N)c(n)n": 1, "CCOP(=O)([O-])O": 2, "CC(O)C(O)C(n)O": 1, "CC(O)C(OP)C(C)O": 1, "O=P([O-])(O)OP(=O)([O-])O": 1, "CC(=O)S": 1, "CCC(=O)NC": 1, "CC(C)(C)COP": 1, "CCSC(C)=O": 1, "CC(C)O": 2, "CC(O)COP": 1, "CC(C)OC(C)n": 1, "cc(c)ncn": 1, "CC(C)=O": 2, "COC(CO)C(C)O": 1, "CCNC(C)=O": 2, "CSCCN": 1, "CC(C)(C)C(O)C(N)=O": 1, "cnc(c(c)n)n(c)C": 1, "CC(C)OP(=O)([O-])[O-]": 1, "cc(n)N": 1, "COP(=O)([O-])[O-]": 1, "COP(=O)([O-])OP": 2, "cncn(c)C": 1, "CNCCS": 1}, "C06827": {"CC(C)NC(C)=O": 1, "CC(C)(C)S": 2, "CC(c)[NH3+]": 1, "CC(N)=O": 2, "CSC1C(N)CN1C": 1, "CC(C)N1C(=O)CC1S": 1, "cC([NH3+])C(=O)NC": 1, "cc(c)O": 1, "CC(N)C(=O)[O-]": 1, "CN(C)C(C(=O)[O-])C(C)(C)S": 1, "CC(N)C(C)(C)SC": 1, "ccc(O)cc": 1, "CC([NH3+])c(cc)cc": 1, "CNC1C(=O)NC1S": 1, "CC(N)SC(C)(C)C": 1, "CC(=O)[O-]": 2, "cccc(c)C": 2, "CN1CC(N)C1=O": 1, "cc(c)C([NH3+])C(N)=O": 1, "cccc(c)O": 2}, "C00334": {"CC[NH3+]": 1, "CCCC(=O)[O-]": 1, "CCC(=O)[O-]": 1, "CC(=O)[O-]": 2, "CCC[NH3+]": 1, "CCCC[NH3+]": 1}, "C00337": {"NC(N)=O": 1, "CC(N)=O": 1, "CC(=O)NC(N)=O": 1, "CC(N)CC(N)=O": 1, "CC(N)C(=O)[O-]": 1, "CNC(=O)NC": 1, "CC(C)NC(N)=O": 1, "CCC(NC)C(=O)[O-]": 1, "CC(=O)[O-]": 2, "CNC(=O)CC": 1}, "C05439": {"CCCC(C)O": 1, "CCC(CC)C(C)(C)C": 1, "CCC(C)C(C)C": 1, "CCC(O)CC": 1, "CC(C)CCC": 2, "CC=C(C(C)C)C(C)C": 1, "C=CCCC": 1, "C=CCC(C)C": 1, "CC(C)O": 1, "C=C(C)C": 2, "CCC=C(C)C": 2, "CCCC(C)(C)C": 2, "CC=C(C)C": 1, "CCCC(C)C": 2, "CC(C)CC(C)O": 1, "CC(C)(C)C": 2, "CCC(C(C)C)C(C)(C)C": 1, "CC(C)C": 1, "CC(C)C(C)(CC)C(C)C": 2, "C=C(C)C(CC)C(C)(C)C": 2}, "C05437": {"CCC(C)C(C)C": 1, "CC(C)(C)C": 2, "C=C(C)CCC": 2, "C=C(C)C": 2, "CCCC(C)(C)C": 1, "CC=C(C)C": 1, "CCCC(C)C": 3, "CC(C)(C)CCC": 1, "CCCC(C)O": 1, "CC(C)(C)C(CC)CC": 1, "C=CCCC": 1, "CCC=C(C)C": 1, "CC(C)O": 1, "CC(C)C(C)(CC)C(C)C": 1, "CC(C)C": 1, "C=C(C)C(CC)C(C)(C)C": 1, "CCC(=C(C)C)C(C)C": 1, "CCC(=C(C)C)C(C)(C)C": 1, "CCC(O)CC": 1, "CC(C)CCC": 1, "CC(C)CC(C)O": 1, "CCC(C(C)C)C(C)(C)C": 1, "C=C(C)C(C)(CC)C(C)C": 1}, "C00636": {"COC(CO)C(C)O": 1, "O=P([O-])([O-])O": 3, "CC(O)C(O)C(O)O": 1, "COC(OP)C(C)O": 1, "CC(O)C(O)C(C)O": 2, "CC(O)OP(=O)([O-])[O-]": 1, "CCO": 1, "CC(O)CO": 1, "CC(C)O": 3, "COP(=O)([O-])[O-]": 1, "CC(C)OC(C)O": 1}, "C00631": {"O=P([O-])([O-])O": 3, "CC(C)OP(=O)([O-])[O-]": 1, "CCO": 1, "CC(O)CO": 1, "CC(O)C(=O)[O-]": 1, "CC(=O)[O-]": 2, "COP(=O)([O-])[O-]": 1, "O=C([O-])C(CO)OP": 1}, "C01595": {"CCCC(=O)[O-]": 1, "C=CCC=C": 1, "CC=CCC": 2, "C=CCCC": 2, "CCC(=O)[O-]": 1, "CCCC": 1, "CCC=CC": 2, "CC(=O)[O-]": 2, "CCCCC": 7, "CCC": 1}, "C01352": {"c[nH]c(=O)[nH]c": 1, "cn(c)C(OC)C(C)O": 1, "O=P([O-])(O)O": 4, "CC(C)O": 5, "cncnc": 1, "CC(O)C(O)C(n)O": 1, "cNc(c(N)[nH])c([nH])=O": 1, "cnc(c(c)n)n(c)C": 1, "cc(c)Nc(c)c": 1, "cnc(N)c(c)n": 1, "cc(C)cc(c)N": 2, "[nH]c([nH])=O": 1, "cc(n)n(cn)C(C)O": 1, "cc(N)[nH]c([nH])=O": 1, "cN(c)CC(C)O": 1, "cc(N)ncn": 1, "cN(C)c([nH]c)c(c)N": 1, "CCOP(=O)([O-])O": 2, "cnc(c(n)N)c(n)n": 1, "cc(c)C": 2, "cncn(c)C": 1, "CC(O)C(O)CO": 1, "CC(O)C(O)CN": 1, "O=P([O-])(O)OP(=O)([O-])O": 1, "c[nH]c(=O)c(c)N": 1, "cc(n)ncn": 1, "CC(O)C(O)C(C)O": 2, "cc([nH])=O": 1, "CC(C)OC(C)n": 1, "cc(c)ncn": 1, "COC(CO)C(C)O": 1, "CC(O)COP": 2, "cNc(cc)c(c)N": 1, "ccc(C)c(c)C": 2, "cN(C)c(cc)c(c)N": 1, "cc(c)N(CC)c(c)[nH]": 1, "cc(=O)[nH]c([nH])=O": 1, "cc(n)N": 1, "COP(=O)([O-])OP": 2}, "C01353": {"C": 1, "O=C([O-])O": 3}, "C00209": {"CC(=O)[O-]": 4, "O=C([O-])C(=O)[O-]": 2}, "C00208": {"COC(OC)C(C)O": 1, "CC(O)O": 1, "CC(O)C(O)C(O)O": 2, "COC(O)C(C)O": 1, "CC(C)O": 5, "COC(CO)C(C)O": 2, "COC(C(C)O)C(C)O": 1, "CCO": 2, "CC(O)CO": 2, "CC(O)C(O)C(C)O": 3, "CC(C)OC(C)O": 3}, "C01438": {"C": 1}, "C00204": {"CC(=O)C(=O)[O-]": 1, "CC(C)=O": 1, "CC(O)C(O)CO": 1, "CCC(O)C(C)O": 1, "CC(=O)CC(C)O": 1, "CCC(=O)C(=O)[O-]": 1, "CCO": 1, "CC(O)CO": 1, "CC(C)O": 2, "CC(=O)[O-]": 2}, "C00207": {"CC(C)=O": 3, "C": 1}, "C00206": {"cncnc": 1, "O=P([O-])(O)O": 5, "cc(n)ncn": 1, "cnc(c(c)n)n(c)C": 1, "cnc(N)c(c)n": 1, "cc(n)n(cn)C(C)O": 1, "cc(N)ncn": 1, "CCOP(=O)([O-])O": 1, "cnc(c(n)N)c(n)n": 1, "O=P([O-])(O)OP": 1, "cncn(c)C": 1, "O=P([O-])(O)OP(=O)([O-])O": 1, "CC(O)CC(n)O": 1, "CC(C)O": 1, "CC(C)OC(C)n": 1, "cc(c)ncn": 1, "COC(CO)C(C)O": 1, "CC(O)COP": 1, "CCC(O)C(C)O": 1, "cc(n)N": 1, "COP(=O)([O-])OP": 1, "cn(c)C(CC)OC": 1}, "C01217": {"O=P([O-])(O)O": 2, "cCC(O)C(C)O": 1, "nc(N)[nH]": 1, "CC(C)O": 5, "COC(OC)C(C)O": 1, "cc(N)[nH]c(n)N": 1, "cc(c)CC(C)O": 1, "cNC(C)C(C)N": 2, "cc(c)NC(C)C": 2, "cnc(=O)c(c)N": 1, "cc(n)=O": 1, "cnc(N)[nH]c": 1, "cc(=O)nc(N)[nH]": 1, "ccc(cc)NC": 1, "CC(O)C(O)C(O)O": 1, "CCOP(=O)([O-])O": 1, "CCCC(C)O": 1, "cccc(c)C": 2, "CCOC(C)O": 1, "CC(O)C(O)CO": 1, "CCCC(=O)[O-]": 1, "CNc(c(N)[nH])c(n)=O": 1, "c[nH]c(NC)c(c)N": 1, "CCC(=O)[O-]": 1, "CC(C)N": 2, "CC(O)C(O)C(C)O": 2, "cccc(c)N": 2, "COC(CO)C(C)O": 1, "CC(O)COP": 1, "ccc(cc)CC": 1, "COP(=O)([O-])OC": 1, "CC(C)OP(=O)([O-])O": 1, "CCC(OP)C(=O)[O-]": 1, "cc([nH])NC(C)C": 1, "CC(O)C(=O)[O-]": 1, "CC(=O)[O-]": 4, "COCC(C)O": 1, "CC(C)OC(C)O": 1, "cNC(C(C)N)C(C)N": 1}, "C00025": {"CC(C)[NH3+]": 1, "CCCC(=O)[O-]": 1, "CCC([NH3+])C(=O)[O-]": 1, "CCC(=O)[O-]": 1, "CCCC(C)[NH3+]": 1, "CC([NH3+])C(=O)[O-]": 1, "CC(=O)[O-]": 4}, "C00024": {"cn(c)C(OC)C(C)O": 1, "O=P([O-])(O)O": 4, "CNC(=O)C(C)O": 1, "CCCNC": 1, "CC(O)C(O)C(n)O": 1, "cc(n)ncn": 1, "CC(C)(C)C": 2, "cnc(N)c(c)n": 1, "NCCC(N)=O": 1, "cc(n)n(cn)C(C)O": 1, "O=P([O-])([O-])O": 3, "CC(N)=O": 2, "cncnc": 1, "cc(N)ncn": 1, "CC(O)C(C)(C)CO": 1, "cnc(c(n)N)c(n)n": 1, "cncn(c)C": 1, "CCOP(=O)([O-])O": 2, "CC(O)C(OP)C(C)O": 1, "O=P([O-])(O)OP(=O)([O-])O": 1, "CC(=O)S": 2, "CCC(=O)NC": 1, "CC(C)(C)COP": 1, "CCSC(C)=O": 1, "CC(C)O": 2, "CCNC(C)=O": 2, "CC(C)OC(C)n": 1, "cc(c)ncn": 1, "COC(CO)C(C)O": 1, "CC(O)COP": 1, "CSCCN": 1, "CC(C)(C)C(O)C(N)=O": 1, "cnc(c(c)n)n(c)C": 1, "CC(C)OP(=O)([O-])[O-]": 1, "cc(n)N": 1, "COP(=O)([O-])[O-]": 1, "COP(=O)([O-])OP": 2, "CSC(C)=O": 1, "CNCCS": 1}, "C00027": {"O": 2}, "C00026": {"CC(=O)C(=O)[O-]": 1, "CC(C)=O": 1, "CCC(=O)C(=O)[O-]": 1, "CCCC(=O)[O-]": 1, "CCC(=O)[O-]": 1, "CC(=O)[O-]": 4, "CCCC(C)=O": 1}, "C00021": {"cn(c)C(OC)C(C)O": 1, "CCCSC": 1, "CC(O)C(O)C(C)O": 1, "cncnc": 1, "cc(n)ncn": 1, "cnc(c(c)n)n(c)C": 1, "cnc(N)c(c)n": 1, "CC([NH3+])C(=O)[O-]": 1, "CCC([NH3+])C(=O)[O-]": 1, "cc(n)n(cn)C(C)O": 1, "CCSCC": 1, "cc(N)ncn": 1, "CC([NH3+])CCS": 1, "cnc(c(n)N)c(n)n": 1, "cncn(c)C": 1, "CC(C)[NH3+]": 1, "CSCC(C)O": 1, "CC(O)C(O)C(n)O": 1, "CC(C)O": 2, "CC(C)OC(C)n": 1, "COC(CS)C(C)O": 1, "cc(c)ncn": 1, "cc(n)N": 1, "CC(=O)[O-]": 2}, "C00020": {"cc(n)n(cn)C(C)O": 1, "cn(c)C(OC)C(C)O": 1, "O=P([O-])([O-])O": 3, "CC(O)COP": 1, "cncnc": 1, "CCOP(=O)([O-])[O-]": 1, "cc(n)ncn": 1, "CC(C)O": 2, "COC(CO)C(C)O": 1, "CC(O)C(O)C(n)O": 1, "cc(n)N": 1, "cc(N)ncn": 1, "cnc(c(c)n)n(c)C": 1, "COP(=O)([O-])[O-]": 1, "cnc(N)c(c)n": 1, "cnc(c(n)N)c(n)n": 1, "CC(O)C(O)C(C)O": 1, "cc(c)ncn": 1, "CC(C)OC(C)n": 1, "cncn(c)C": 1}, "C00023": {"[Fe]": 1}, "C00022": {"CC(=O)C(=O)[O-]": 2, "CC(C)=O": 2, "CC(=O)[O-]": 2}, "C00143": {"CNC(CC)C(=O)[O-]": 1, "cC(N)=O": 1, "nc(N)[nH]": 1, "cN(C)CC(C)N": 1, "CN(C)c(c(N)[nH])c(n)=O": 1, "cc(N)[nH]c(n)N": 1, "Cc(c)ccc": 2, "ccc(cc)N(C)C": 1, "cnc(=O)c(c)N": 1, "cc(n)=O": 1, "cc(c)N(CC)CN": 1, "cnc(N)[nH]c": 1, "cc(c)N(CN)C(C)C": 1, "cc(=O)nc(N)[nH]": 1, "CCCC(C)N": 1, "ccc(cc)C(N)=O": 1, "CCCC(=O)[O-]": 1, "c[nH]c(NC)c(c)N": 1, "CCC(=O)[O-]": 1, "cN(C)C(CN)CN": 1, "CC(N)C(=O)[O-]": 1, "cccc(c)N": 2, "cC(=O)NC(C)C": 1, "cN(C)CN(c)C": 1, "cNCC(C)N": 1, "cc([nH])NCC": 1, "cc(c)C(=O)NC": 1, "CC(=O)[O-]": 4}, "C00140": {"CC(=O)NC(C)C": 1, "COC(CO)C(C)O": 1, "CC(O)O": 1, "CC(N)=O": 2, "CCO": 1, "COC(O)C(C)N": 1, "CNC(C(C)O)C(O)O": 1, "CC(C)O": 2, "CNC(C)=O": 1, "CC(O)CO": 1, "CC(O)C(O)C(C)O": 1, "CC(N)C(O)C(C)O": 1, "CC(C)OC(C)O": 1}, "C00029": {"cn(c)C(OC)C(C)O": 1, "O=P([O-])(O)O": 4, "CC(C)O": 5, "ccn(c([nH])=O)C(C)O": 1, "CC(O)C(O)C(n)O": 1, "CCO": 1, "CC(O)CO": 1, "nccc([nH])=O": 1, "ccc(=O)[nH]c": 1, "cccn(c)C": 1, "CC(O)C(O)C(O)O": 1, "CCOP(=O)([O-])O": 1, "cc(=O)[nH]c(n)=O": 1, "O=P([O-])(O)OP(=O)([O-])O": 1, "cc([nH])=O": 1, "CC(O)C(O)C(C)O": 3, "c[nH]c(=O)n(c)C": 1, "CC(C)OC(C)n": 1, "nc([nH])=O": 1, "COC(CO)C(C)O": 2, "CC(O)COP": 1, "COC(OP)C(C)O": 1, "CC(O)OP(=O)([O-])O": 1, "COP(=O)([O-])OP": 2, "CC(C)OC(C)O": 1}, "C00147": {"cc(c)[nH]cn": 1, "cncnc": 1, "cnc(nc)c(c)[nH]": 1, "cc(n)ncn": 1, "cc(n)N": 1, "cc(n)nc[nH]": 1, "cnc[nH]c": 1, "c[nH]c(c(n)N)c(n)n": 1, "cc(N)ncn": 1, "cnc(N)c(c)[nH]": 1}, "C00144": {"cc(n)n(cn)C(C)O": 1, "cn(c)C(OC)C(C)O": 1, "O=P([O-])([O-])O": 3, "CC(O)COP": 1, "nc(N)[nH]": 1, "cc(=O)[nH]c(n)N": 1, "cnc(N)[nH]c": 1, "CC(O)C(O)C(C)O": 1, "COC(CO)C(C)O": 1, "CC(C)O": 2, "c[nH]c(=O)c(c)n": 1, "cnc(c(c)n)n(c)C": 1, "cc(n)nc(N)[nH]": 1, "CC(O)C(O)C(n)O": 1, "cc([nH])=O": 1, "CCOP(=O)([O-])[O-]": 1, "COP(=O)([O-])[O-]": 1, "cnc(c([nH])=O)c(n)n": 1, "cncn(c)C": 1, "CC(C)OC(C)n": 1, "cc(c)ncn": 1}, "C05984": {"CCC(O)C(=O)[O-]": 1, "CC(O)C(=O)[O-]": 1, "CC(C)O": 1, "CC(=O)[O-]": 2, "CCC": 1, "CC(O)CC": 1}, "C19034": {"CCCl": 1, "CC(C)Cl": 2, "CC(Cl)CCl": 2}, "C00645": {"CC(=O)NC(C)C": 1, "COC(CO)C(C)O": 1, "CC(O)O": 1, "CC(N)=O": 2, "CCO": 1, "COC(O)C(C)N": 1, "CNC(C(C)O)C(O)O": 1, "CC(C)O": 2, "CNC(C)=O": 1, "CC(O)CO": 1, "CC(O)C(O)C(C)O": 1, "CC(N)C(O)C(C)O": 1, "CC(C)OC(C)O": 1}, "C03232": {"CC(=O)C(=O)[O-]": 1, "CC(C)=O": 1, "O=P([O-])([O-])O": 3, "CC(=O)COP": 1, "CCOP(=O)([O-])[O-]": 1, "O=C([O-])C(=O)CO": 1, "COP(=O)([O-])[O-]": 1, "CC(=O)[O-]": 2}, "C00099": {"CC(=O)[O-]": 2, "CC[NH3+]": 1, "CCC[NH3+]": 1, "[NH3+]CCC(=O)[O-]": 1, "CCC(=O)[O-]": 1}, "C01244": {"ccc(I)c(c)O": 2, "CC(C)=O": 1, "cCC(=O)C(=O)[O-]": 1, "CCc(cc)cc": 1, "CC(=O)Cc(c)c": 1, "cc(c)I": 2, "cc(I)c(O)c(c)I": 1, "cc(c)O": 1, "CC(=O)[O-]": 2, "CC(=O)C(=O)[O-]": 1, "cc(C)cc(c)I": 2}, "C06547": {"C": 2}, "C01507": {"CCO": 2, "CC(O)CO": 2, "CC(O)C(O)CO": 2, "CC(O)C(O)C(C)O": 2, "CC(C)O": 4}, "C00705": {"CC(C)OC(C)n": 1, "COC(CO)C(C)O": 1, "nc(n)=O": 1, "nc(N)ccn": 1, "CCC(O)C(C)O": 1, "O=P([O-])(O)OP(=O)([O-])O": 1, "O=P([O-])(O)OP": 1, "CC(O)CC(n)O": 1, "cccn(c)C": 1, "cc(n)N": 1, "ccc(N)nc": 1, "O=P([O-])(O)O": 5, "COP(=O)([O-])OP": 1, "cn(c)C(CC)OC": 1, "CC(C)O": 1, "cnc(=O)n(c)C": 1, "CC(O)COP": 1, "CCOP(=O)([O-])O": 1, "ccn(c(n)=O)C(C)O": 1, "cc(N)nc(n)=O": 1}, "C02636": {"CC(C)=O": 1, "CC[N+](C)(C)C": 1, "CCC(=O)[O-]": 1, "C[N+](C)(C)C": 3, "CC(=O)CC(=O)[O-]": 1, "CC(=O)[O-]": 2, "CCC(=O)C[N+]": 1, "CC(=O)C[N+](C)(C)C": 1}, "C02637": {"CC(C)CC(C)=O": 2, "CC(C)=O": 2, "CC(O)C(=O)CC": 2, "CC(C)C(=O)[O-]": 1, "CC(=O)C(O)C(C)=O": 1, "CC(C)O": 1, "CC(=O)[O-]": 2, "CCC(CC)C(=O)[O-]": 1}, "C03196": {"CCC(O)C(=O)[O-]": 1, "CCCC(=O)[O-]": 1, "CCC(=O)[O-]": 1, "CC(O)C(=O)[O-]": 1, "CC(C)O": 1, "CC(=O)[O-]": 4, "CCCC(C)O": 1}, "C03394": {"CC(C)=O": 1, "O=P([O-])([O-])O": 3, "CC(=O)COP": 1, "CCOP(=O)([O-])[O-]": 1, "CC(O)C(=O)CO": 1, "CC(=O)C(O)CO": 1, "CCO": 1, "CC(O)CO": 1, "CC(C)O": 1, "COP(=O)([O-])[O-]": 1}, "C04752": {"O=P([O-])(O)O": 5, "cc(N)nc(C)n": 1, "cncc(c)C": 1, "O=P([O-])(O)OP(=O)([O-])O": 1, "ccnc(C)n": 1, "Cc(n)n": 1, "cc(c)COP": 1, "COP(=O)([O-])OP": 1, "cCOP(=O)([O-])O": 1, "cnc(C)nc": 1, "cnc(N)c(c)C": 1, "O=P([O-])(O)OP": 1, "cc(n)N": 1, "ncc(CO)c(n)N": 1}, "C04751": {"cn(c)C(OC)C(C)O": 1, "O=P([O-])([O-])O": 3, "CC(O)COP": 1, "c[nH+]c(C(=O)[O-])c(N)n": 1, "cc([nH+])C(=O)[O-]": 1, "CCOP(=O)([O-])[O-]": 1, "CC(O)C(O)C(C)O": 1, "c[nH+]cn(c)C": 1, "COC(CO)C(C)O": 1, "CC(C)O": 2, "cc(N)n": 1, "Cc([nH+])c(N)n(c)C": 1, "COP(=O)([O-])[O-]": 1, "CC(O)C(O)C(n)O": 1, "cc(N)n(c[nH+])C(C)O": 1, "cC(=O)[O-]": 2, "Cc(c)[nH+]cn": 1, "CC(C)OC(C)n": 1}, "C02930": {"CCCC(=O)[O-]": 1, "C=C(C)C(=O)[O-]": 1, "CCCC(C)=C": 1, "CCC(=O)[O-]": 1, "CC(=O)[O-]": 4, "C=C(CC)C(=O)[O-]": 1, "CC(=C)C": 1}, "C01131": {"CC(=O)C(O)C(C)O": 1, "O=P([O-])([O-])O": 3, "CC(=O)COP": 1, "CC(C)=O": 1, "CCOP(=O)([O-])[O-]": 1, "CC(O)C(=O)CO": 1, "CC(C)O": 4, "CC(O)C(C)O": 1, "COP(=O)([O-])[O-]": 1, "CC(O)C(O)C(C)O": 1}, "C00318": {"CC(O)C[N+](C)(C)C": 1, "CC[N+](C)(C)C": 1, "CCC(=O)[O-]": 1, "CCC(O)C[N+]": 1, "C[N+](C)(C)C": 3, "CC(C)O": 1, "CC(=O)[O-]": 2, "CC(O)CC(=O)[O-]": 1}, "C03044": {"CC(O)C(C)O": 2, "CC(C)O": 4}, "C02022": {"CC(C)=O": 1, "CC(O)C(=O)CO": 1, "CC(=O)C(O)CO": 1, "CCO": 2, "CC(O)CO": 1, "CC(C)O": 1, "CC(=O)CO": 1}, "C16512": {"NCCO": 1, "CCNC(C)=O": 1, "CCCC(N)=O": 1, "CC(N)=O": 1, "CNCCO": 1, "CCC(=O)NC": 1, "CCCC": 1, "CCO": 1, "CCCCC": 12, "CCC": 1}, "C06749": {"cn(c)C(OC)C(C)O": 1, "O=P([O-])(O)O": 4, "CC(=C)C(O)CC": 1, "CNC(=O)C(C)O": 1, "cncnc": 1, "CC(O)C(O)C(n)O": 1, "cnc(c(c)n)n(c)C": 1, "CC(O)CCC": 1, "CC(C)(C)C": 2, "cnc(N)c(c)n": 1, "NCCC(N)=O": 1, "CC=C(C(=O)S)C(C)O": 1, "cc(n)n(cn)C(C)O": 1, "O=P([O-])([O-])O": 3, "CC(N)=O": 2, "cc(N)ncn": 1, "C=C(C)C(=O)SC": 1, "CC(O)C(C)(C)CO": 1, "cnc(c(n)N)c(n)n": 1, "CCCCC": 1, "CCOP(=O)([O-])O": 2, "cncn(c)C": 1, "CC(O)C(OP)C(C)O": 1, "O=P([O-])(O)OP(=O)([O-])O": 1, "CC(=O)S": 1, "CCC(=O)NC": 1, "C=CCCC": 1, "CCCNC": 1, "CC(C)(C)COP": 1, "cc(n)ncn": 1, "CC(C)O": 3, "CCNC(C)=O": 2, "CC(C)OC(C)n": 1, "cc(c)ncn": 1, "COC(CO)C(C)O": 1, "CC(O)COP": 1, "CC(C)(C)C(O)C(N)=O": 1, "CSCCN": 1, "CC(C)OP(=O)([O-])[O-]": 1, "cc(n)N": 1, "CC(=O)SCC": 1, "COP(=O)([O-])[O-]": 1, "COP(=O)([O-])OP": 2, "CC(C)=CCC": 1, "CNCCS": 1}, "C04092": {"CCC(=[NH+]C)C(=O)[O-]": 1, "CC(=[NH+])C(=O)[O-]": 1, "CC(C)=[NH+]CC": 1, "CC(=[NH+])CCC": 1, "C=[NH+]CCC": 1, "CC(=O)[O-]": 2, "CCCCC": 1, "CCCC[NH+]": 1}, "C80029": {"cccc(c)O": 1, "cc(c)C(=O)[O-]": 1, "ccc(Cl)cc": 1, "Cc(c)c(O)cc": 1, "cc(c)O": 1, "cccc(c)Cl": 1, "cC(=O)[O-]": 2, "ccc(C(=O)[O-])c(c)O": 1, "cc(c)Cl": 1, "Cc(c)cc(c)Cl": 1}, "C80028": {"cccc(c)N": 1, "cc(c)C(=O)[O-]": 1, "ccc(Cl)cc": 1, "Cc(c)c(N)cc": 1, "cc(c)N": 1, "cccc(c)Cl": 1, "cC(=O)[O-]": 2, "ccc(C(=O)[O-])c(c)N": 1, "cc(c)Cl": 1, "Cc(c)cc(c)Cl": 1}, "C08492": {"C=CCCO": 1, "C=CCC": 1, "CC=CCC": 2, "CCO": 1, "CCCO": 1, "CCC": 1}, "C04256": {"CC(=O)NC(C)C": 1, "COC(CO)C(C)O": 1, "O=P([O-])([O-])O": 3, "CC(N)=O": 2, "CCO": 1, "CC(O)C(O)C(C)O": 1, "CNC(C(C)O)C(O)O": 1, "COC(OP)C(C)N": 1, "CNC(C)=O": 1, "CC(O)CO": 1, "CC(C)O": 2, "CC(N)C(O)C(C)O": 1, "CC(O)OP(=O)([O-])[O-]": 1, "CC(C)OC(C)O": 1, "COP(=O)([O-])[O-]": 1}, "C04257": {"CC(=O)NC(C)C": 1, "COC(CO)C(C)O": 1, "CC(O)O": 1, "CC(O)COP": 1, "CC(N)=O": 2, "CCOP(=O)([O-])[O-]": 1, "COC(O)C(C)N": 1, "CNC(C(C)O)C(O)O": 1, "CC(C)O": 2, "CNC(C)=O": 1, "COP(=O)([O-])[O-]": 1, "CC(O)C(O)C(C)O": 1, "CC(N)C(O)C(C)O": 1, "CC(C)OC(C)O": 1, "O=P([O-])([O-])O": 3}, "C00966": {"CC(=O)C(=O)[O-]": 1, "CC(C)=O": 1, "CC(C)(C)C(=O)C(=O)[O-]": 1, "CC(=O)C(C)(C)CO": 1, "CCO": 1, "CC(C)(C)CO": 1, "CC(C)(C)C": 2, "CC(=O)[O-]": 2}, "C80026": {"cc(c)C(=O)[O-]": 1, "cc(c)I": 1, "Cc(c)ccc": 1, "cC(=O)[O-]": 2, "ccccc": 1, "ccc(cc)C(=O)[O-]": 1, "cccc(c)I": 1, "Cc(c)cc(c)I": 1, "ccc(I)cc": 1}, "C80021": {"cc(c)Cl": 3, "cc(c)C(=O)[O-]": 1, "cc(Cl)c(Cl)c(c)Cl": 1, "cC(=O)[O-]": 2, "ccc(cc)C(=O)[O-]": 1, "Cc(c)cc(c)Cl": 2, "ccc(Cl)c(c)Cl": 2}, "C80020": {"Cc(c)c(Cl)c(c)Cl": 1, "cc(c)C(=O)[O-]": 1, "ccc(Cl)cc": 1, "cc(Cl)cc(c)Cl": 1, "ccc(C(=O)[O-])c(c)Cl": 1, "cC(=O)[O-]": 2, "cc(c)Cl": 3, "Cc(c)cc(c)Cl": 1, "ccc(Cl)c(c)Cl": 1}, "C80023": {"cc(c)Br": 1, "Cc(c)cc(c)Br": 1, "ccc(Br)cc": 1, "cc(c)C(=O)[O-]": 1, "Cc(c)ccc": 1, "cccc(c)Br": 1, "cC(=O)[O-]": 2, "ccccc": 1, "ccc(cc)C(=O)[O-]": 1}, "C80022": {"cccc(c)Br": 1, "Cc(c)c(Br)cc": 1, "cc(c)Br": 1, "ccc(C(=O)[O-])c(c)Br": 1, "cc(c)C(=O)[O-]": 1, "Cc(c)ccc": 1, "cC(=O)[O-]": 2, "ccccc": 2}, "C00414": {"CC(C)=O": 1, "CCCCC": 3, "CCCC(C)=O": 2, "CCC(=O)CC": 1}, "C00415": {"CNC(CC)C(=O)[O-]": 1, "cc(n)=O": 1, "nc(N)[nH]": 1, "cc(N)[nH]c(n)N": 1, "Cc(c)ccc": 2, "cnc(=O)c(c)N": 1, "cC(N)=O": 1, "C=Nc(c(N)[nH])c(n)=O": 1, "cnc(N)[nH]c": 1, "cc(=O)nc(N)[nH]": 1, "ccc(cc)NC": 1, "CCCC(C)N": 1, "ccc(cc)C(N)=O": 1, "CCNc(c)c": 1, "CCCC(=O)[O-]": 1, "cNCC(C)=N": 2, "c[nH]c(NC)c(c)N": 1, "CCC(=O)[O-]": 1, "CC(N)C(=O)[O-]": 1, "cccc(c)N": 2, "CCNc(c)[nH]": 1, "cC(=O)NC(C)C": 1, "cN=C(CN)CN": 1, "cc(c)N=C(C)C": 1, "cc(c)C(=O)NC": 1, "CC(=O)[O-]": 4}, "C00417": {"C=CC(=O)[O-]": 1, "CC=C(CC)C(=O)[O-]": 1, "C=C(C)C(=O)[O-]": 1, "CCC(=O)[O-]": 1, "CC(C)=CC(=O)[O-]": 1, "CC(=O)[O-]": 6, "CC(=C)CC(=O)[O-]": 1}, "C01005": {"CC(C)[NH3+]": 1, "O=P([O-])([O-])O": 3, "CC([NH3+])COP": 1, "CCOP(=O)([O-])[O-]": 1, "COP(=O)([O-])[O-]": 1, "[NH3+]C(CO)C(=O)[O-]": 1, "CC([NH3+])C(=O)[O-]": 1, "CC(=O)[O-]": 2}, "C03341": {"CC(C)=O": 2, "CC(C)[NH3+]": 1, "CC([NH3+])CC(C)=O": 1, "CCC(C)=O": 1, "CCC([NH3+])C(=O)[O-]": 1, "CC([NH3+])C(=O)[O-]": 1, "CC(=O)[O-]": 2}, "C01796": {"CC(O)C(O)CO": 1, "CC(O)O": 1, "COC(O)C(C)O": 1, "CC(O)C(O)C(O)O": 1, "CC(C)O": 2, "COCC(C)O": 1, "CCOC(C)O": 1}, "C02560": {"Cn(c)ccn": 1, "Cn(c)cnc": 1, "CC(n)=O": 2, "cnccn": 1, "ccn(cn)C(C)=O": 1, "cn(c)C(C)=O": 1, "ccncn": 1}, "C01996": {"COCC[N+]": 1, "CCOC(C)=O": 1, "COC(C)=O": 1, "CC[N+](C)(C)C": 1, "C[N+](C)(C)C": 3, "CC(=O)O": 2, "C[N+](C)(C)CCO": 1}, "C05572": {"CC(C)=O": 1, "CCCC(=O)[O-]": 1, "CC(N)=O": 2, "CCC(=O)C(N)=O": 1, "CCC(=O)[O-]": 1, "CC(=O)[O-]": 2, "CC(=O)C(N)=O": 1, "CCCC(C)=O": 1}, "C02280": {"cn(c)C(OC)C(C)O": 1, "O=P([O-])(O)O": 4, "nc(N)[nH]": 1, "CC(C)O": 5, "CC(O)C(O)C(n)O": 1, "cnc(c(c)n)n(c)C": 1, "CC(O)CO": 1, "cnc(c([nH])=O)c(n)n": 1, "cc(n)n(cn)C(C)O": 1, "cnc(N)[nH]c": 1, "c[nH]c(=O)c(c)n": 1, "cc(=O)[nH]c(n)N": 1, "CC(O)C(O)C(O)O": 1, "CCOP(=O)([O-])O": 1, "cncn(c)C": 1, "O=P([O-])(O)OP(=O)([O-])O": 1, "cc([nH])=O": 1, "CC(O)C(O)C(C)O": 3, "CC(C)OC(C)n": 1, "cc(c)ncn": 1, "COC(CO)C(C)O": 2, "CC(O)COP": 1, "COC(OP)C(C)O": 1, "CC(O)OP(=O)([O-])O": 1, "CCO": 1, "cc(n)nc(N)[nH]": 1, "COP(=O)([O-])OP": 2, "CC(C)OC(C)O": 1}, "C00243": {"COC(OC)C(C)O": 1, "CC(O)O": 1, "CC(O)C(O)C(O)O": 2, "COC(O)C(C)O": 1, "CC(C)O": 5, "COC(CO)C(C)O": 2, "COC(C(C)O)C(C)O": 1, "CCO": 2, "CC(O)CO": 2, "CC(O)C(O)C(C)O": 3, "CC(C)OC(C)O": 3}, "C00242": {"cc(c)nc[nH]": 1, "nc(N)[nH]": 1, "cc(=O)[nH]c(n)N": 1, "cnc(N)[nH]c": 1, "c[nH]c(=O)c(c)n": 1, "cc(n)[nH]cn": 1, "cnc[nH]c": 1, "cc([nH])nc(N)[nH]": 1, "cnc(c([nH])=O)c(n)[nH]": 1, "cc([nH])=O": 1, "cnc([nH]c)c(c)n": 1}, "C00244": {"O=[N+]([O-])[O-]": 3, "[N+]": 1}, "C00247": {"CC(O)C(O)CO": 1, "CC(C)O": 3, "CC(C)(O)O": 1, "CCO": 1, "CCOC(C)(C)O": 1, "CC(O)C(O)C(C)O": 1, "COC(O)(CO)C(C)O": 1, "CC(O)(O)CO": 1, "CC(O)C(O)C(C)(O)O": 1, "COCC(C)O": 1}, "C00246": {"CCCC": 1, "CC(=O)[O-]": 2, "CCCC(=O)[O-]": 1, "CCC": 1, "CCC(=O)[O-]": 1}, "C00249": {"CCCC(=O)[O-]": 1, "CCC(=O)[O-]": 1, "CCCC": 1, "CC(=O)[O-]": 2, "CCCCC": 12, "CCC": 1}, "C00248": {"CCC(N)=O": 1, "CC(N)=O": 2, "CCC(CC)SS": 1, "CCCC(N)=O": 1, "CCCC(C)S": 1, "CCSSC": 1, "CSSC(C)C": 1, "CC(S)CCS": 1, "CCCCC": 2, "CCCSS": 1}, "C02110": {"C=C(C)CCC": 1, "CC=O": 1, "CC(=C)C(C)(C)CC": 1, "CC=CC(=C)C": 3, "CC(C)=CC=C": 1, "C=CC(=C(C)C)C(C)(C)C": 1, "CCCCC": 1, "C=C(C)C": 1, "CC(C)(C)CCC": 1, "CC=C(C)C=C": 2, "CC(C)=C(C)CC": 1, "CC(C)(C)C": 2, "CC=CC=C": 1, "CC(C)=CC=O": 1, "C=CC=O": 1, "CC(=C)C": 2}, "C02115": {"CC(C)(C)[NH3+]": 2, "CC(C)([NH3+])CO": 1, "CC([NH3+])(CO)C(=O)[O-]": 1, "CCO": 1, "CC(=O)[O-]": 2, "CC(C)([NH3+])C(=O)[O-]": 1}, "C05382": {"CC(C)=O": 1, "CC(O)C(O)CO": 1, "O=P([O-])([O-])O": 3, "CC(O)COP": 1, "CC(=O)C(O)C(C)O": 1, "CCOP(=O)([O-])[O-]": 1, "CC(O)C(=O)CO": 1, "CC(O)C(O)C(C)O": 2, "CCO": 1, "COP(=O)([O-])[O-]": 1, "CC(C)O": 4, "CC(=O)CO": 1}, "C00482": {"cc(c)O": 1, "C=CC(=O)[O-]": 1, "cC=CC(=O)[O-]": 1, "cc(O)c(O)c(c)O": 1, "ccc(OC)c(c)O": 2, "cOC": 2, "CC=Cc(c)c": 1, "C=Cc(cc)cc": 1, "cc(c)OC": 2, "Cc(c)cc(c)O": 2, "CC(=O)[O-]": 2}, "C01487": {"COC(CO)C(C)O": 1, "CC(O)O": 1, "CC(O)C(O)C(O)O": 1, "COC(O)C(C)O": 1, "CC(O)C(O)C(C)O": 2, "CCO": 1, "CC(O)CO": 1, "CC(C)O": 3, "CC(C)OC(C)O": 1}, "C01099": {"CC(=O)C(O)C(C)O": 1, "O=P([O-])([O-])O": 3, "CC(=O)COP": 1, "CC(C)=O": 1, "CCOP(=O)([O-])[O-]": 1, "CC(O)C(=O)CO": 1, "CC(C)O": 4, "CC(O)C(C)O": 1, "COP(=O)([O-])[O-]": 1, "CC(O)C(O)C(C)O": 1}, "C01096": {"CC(O)C(O)CO": 2, "O=P([O-])([O-])O": 3, "CC(O)COP": 1, "CCOP(=O)([O-])[O-]": 1, "CC(C)O": 4, "CCO": 1, "CC(O)CO": 1, "CC(O)C(O)C(C)O": 2, "COP(=O)([O-])[O-]": 1}, "C01094": {"COC(CO)C(C)O": 1, "O=P([O-])([O-])O": 3, "CCOP(=O)([O-])[O-]": 1, "CC(O)(O)COP": 1, "CC(C)(O)O": 1, "CC(C)O": 2, "CC(C)OC(C)(C)O": 1, "CCO": 1, "CC(O)CO": 1, "CC(O)C(O)C(C)O": 1, "COC(O)(CO)C(C)O": 1, "COP(=O)([O-])[O-]": 1, "CC(O)C(O)C(C)(O)O": 1}, "C01721": {"CC(=O)C(O)C(C)O": 1, "CC(C)=O": 1, "CC(O)C(=O)CO": 1, "CC(C)O": 4, "CC(O)C(C)O": 1, "CCO": 1, "CC(O)C(O)C(C)O": 1, "CC(=O)CO": 1}, "C00565": {"[NH+]": 1, "C[NH+](C)C": 3}, "C00342": {"CC(C)[NH3+]": 1, "CC=O": 1, "CNC(=O)C(C)[NH3+]": 1, "CCNC(C)=O": 2, "CC(N)=O": 3, "CC(C)NC(C)=O": 1, "CCS": 2, "CNC(=O)CN": 2, "CC(N)C=O": 1, "CNCC(N)=O": 2, "CC(N)CS": 1, "CC([NH3+])CS": 1, "NC(=O)C([NH3+])CS": 1, "CNC(C=O)CS": 1}, "C00343": {"CC(C)[NH3+]": 1, "CC=O": 1, "CNC(=O)C(C)[NH3+]": 1, "CCNC(C)=O": 2, "CC(N)=O": 3, "CC(N)CSS": 1, "CC([NH3+])CSS": 1, "CNC(=O)CN": 2, "CC(N)C=O": 1, "CNCC(N)=O": 2, "CC(C)NC(C)=O": 1, "CCSSC": 2, "NC(=O)C([NH3+])CS": 1, "CNC(C=O)CS": 1}, "C00345": {"CC(O)C(O)CO": 1, "O=P([O-])([O-])O": 3, "CC(O)COP": 1, "CCOP(=O)([O-])[O-]": 1, "CC(O)C(O)C(C)O": 2, "CC(=O)[O-]": 2, "COP(=O)([O-])[O-]": 1, "CC(O)C(=O)[O-]": 1, "CC(C)O": 4, "CC(O)C(O)C(=O)[O-]": 1}, "C00346": {"CC[NH3+]": 1, "O=P([O-])([O-])O": 3, "[NH3+]CCO": 1, "CCOP(=O)([O-])[O-]": 1, "COP(=O)([O-])[O-]": 1, "[NH3+]CCOP": 1}, "C00061": {"cnc(-c(c)n)n(c)C": 1, "cn(c)CC(C)O": 1, "cnc(-c(n)n)c([nH])=O": 1, "CC(O)C(O)C(C)O": 1, "c-c(n)n(CC)c(c)c": 1, "O=P([O-])([O-])O": 3, "CCOP(=O)([O-])[O-]": 1, "c-c(c)nc(c)c": 1, "cc(C)cc(c)n": 2, "cc(c)C": 2, "CC(O)C(O)CO": 1, "cc(=O)[nH]c(n)=O": 1, "c-c(n)nc([nH])=O": 1, "cc([nH])=O": 1, "cnc(=O)[nH]c": 1, "COP(=O)([O-])[O-]": 1, "CC(C)O": 3, "nc([nH])=O": 1, "c-c(n)c(=O)[nH]c": 1, "CC(O)C(O)Cn": 1, "CC(O)COP": 1, "ccc(C)c(c)C": 2, "ccc(nc)c(c)n": 1, "ccc(c(c)n)n(c)C": 1}, "C00349": {"CC(C=O)C(=O)[O-]": 1, "CC=O": 1, "CC(C)C(=O)[O-]": 1, "CC(=O)[O-]": 2, "CC(C)C=O": 1, "CC(C)C": 1}, "C00063": {"CC(C)OC(C)n": 1, "cn(c)C(OC)C(C)O": 1, "nc(n)=O": 1, "nc(N)ccn": 1, "CC(O)C(O)C(n)O": 1, "O=P([O-])(O)OP(=O)([O-])O": 2, "O=P([O-])(OP)OP": 1, "CC(C)O": 2, "COC(CO)C(C)O": 1, "cccn(c)C": 1, "cc(n)N": 1, "ccc(N)nc": 1, "O=P([O-])(O)O": 7, "COP(=O)([O-])OP": 1, "CCOP(=O)([O-])O": 1, "CC(O)C(O)C(C)O": 1, "cnc(=O)n(c)C": 1, "CC(O)COP": 1, "O=P([O-])(O)OP": 1, "ccn(c(n)=O)C(C)O": 1, "cc(N)nc(n)=O": 1}, "C00062": {"CCNC(N)=[NH2+]": 1, "CC([NH3+])CCC": 1, "NC(N)=[NH2+]": 2, "CNCCC": 1, "CC(C)[NH3+]": 1, "CNC(N)=[NH2+]": 1, "CCC([NH3+])C(=O)[O-]": 1, "CCCCN": 1, "CC([NH3+])C(=O)[O-]": 1, "CC(=O)[O-]": 2}, "C00065": {"CC(C)[NH3+]": 1, "CC([NH3+])CO": 1, "CCO": 1, "[NH3+]C(CO)C(=O)[O-]": 1, "CC([NH3+])C(=O)[O-]": 1, "CC(=O)[O-]": 2}, "C00064": {"CCC(N)=O": 1, "CC(C)[NH3+]": 1, "CC(N)=O": 2, "CCCC(N)=O": 1, "CCC([NH3+])C(=O)[O-]": 1, "CC(=O)[O-]": 2, "CC([NH3+])C(=O)[O-]": 1, "CCCC(C)[NH3+]": 1}, "C00067": {"C": 1, "O": 1}, "C04677": {"cc(N)n(cn)C(C)O": 1, "cn(c)C(OC)C(C)O": 1, "O=P([O-])([O-])O": 3, "CC(O)COP": 1, "cC(N)=O": 2, "CCOP(=O)([O-])[O-]": 1, "CC(C)O": 2, "COC(CO)C(C)O": 1, "CC(O)C(O)C(n)O": 1, "cc(N)n": 1, "Cc(c)ncn": 1, "COP(=O)([O-])[O-]": 1, "cc(n)C(N)=O": 1, "Cc(n)c(N)n(c)C": 1, "CC(O)C(O)C(C)O": 1, "cnc(C(N)=O)c(N)n": 1, "CC(C)OC(C)n": 1, "cncn(c)C": 1}, "C00740": {"CC(C)[NH3+]": 1, "CC([NH3+])CO": 1, "CCO": 1, "[NH3+]C(CO)C(=O)[O-]": 1, "CC([NH3+])C(=O)[O-]": 1, "CC(=O)[O-]": 2}, "C05922": {"O=P([O-])(O)O": 7, "cc(n)=O": 1, "nc(N)[nH]": 1, "CC(C)O": 2, "cNC(OC)C(C)O": 1, "cNC=O": 1, "cnc(=O)c(c)N": 1, "cnc(N)[nH]c": 1, "CC(O)C(O)C(N)O": 1, "cc(=O)nc(N)[nH]": 1, "CCOP(=O)([O-])O": 1, "COP(=O)([O-])OP": 1, "CNc(c(N)[nH])c(n)=O": 1, "O=P([O-])(O)OP(=O)([O-])O": 2, "cc(c)NC=O": 1, "c[nH]c(NC)c(c)N": 1, "CC(O)C(O)C(C)O": 1, "NC=O": 1, "COC(CO)C(C)O": 1, "CC(O)COP": 1, "O=P([O-])(OP)OP": 1, "cc([nH])NC(C)O": 1, "cc(N)[nH]c(n)N": 1, "O=P([O-])(O)OP": 1, "CC(C)OC(C)N": 1}, "C02364": {"cc(c)C(=O)[O-]": 1, "Cc(c)cc(c)F": 1, "cccc(c)F": 1, "Cc(c)ccc": 1, "cC(=O)[O-]": 2, "ccccc": 1, "ccc(cc)C(=O)[O-]": 1, "ccc(F)cc": 1, "cc(c)F": 1}, "C00986": {"CC[NH3+]": 2, "CCC[NH3+]": 2, "[NH3+]CCC[NH3+]": 1}, "C00668": {"COC(CO)C(C)O": 1, "CC(O)O": 1, "CC(O)COP": 1, "CC(O)C(O)C(O)O": 1, "CCOP(=O)([O-])[O-]": 1, "COC(O)C(C)O": 1, "CC(C)O": 3, "COP(=O)([O-])[O-]": 1, "CC(O)C(O)C(C)O": 2, "CC(C)OC(C)O": 1, "O=P([O-])([O-])O": 3}, "C00666": {"CC(C)[NH3+]": 2, "CC([NH3+])CCC": 2, "CCC([NH3+])C(=O)[O-]": 2, "CC([NH3+])C(=O)[O-]": 2, "CC(=O)[O-]": 4, "CCCCC": 1}, "C00664": {"CNC(CC)C(=O)[O-]": 1, "cC(N)=O": 1, "nc(N)[nH]": 1, "CN(C)c(c(N)[nH])c(n)=O": 1, "cc(N)[nH]c(n)N": 1, "Cc(c)ccc": 2, "cnc(=O)c(c)N": 1, "cc(n)=O": 1, "cnc(N)[nH]c": 1, "cc(=O)nc(N)[nH]": 1, "ccc(cc)NC": 1, "CCCC(C)N": 1, "ccc(cc)C(N)=O": 1, "CCCC(=O)[O-]": 1, "cc(c)N(C=N)C(C)C": 1, "c[nH]c(NC)c(c)N": 1, "CCC(=O)[O-]": 1, "cN(C)C(CN)CN": 1, "CC(N)C(=O)[O-]": 1, "N=CN": 1, "cccc(c)N": 2, "cN(C)C=N": 1, "cC(=O)NC(C)C": 1, "cNCC(C)N": 2, "cc(c)NCC": 1, "cc([nH])NCC": 1, "cc(c)C(=O)NC": 1, "CC(=O)[O-]": 4}, "C01545": {"CC=O": 1, "CCCC=O": 1, "CCCC": 1, "CCC=O": 1, "CCCCC": 4, "CCC": 1}, "C00989": {"CCCC(=O)[O-]": 1, "CCC(=O)[O-]": 1, "CCO": 1, "CCCCO": 1, "CC(=O)[O-]": 2, "CCCO": 1}, "C00114": {"[N+]CCO": 1, "CCO": 1, "C[N+](C)(C)C": 3, "C[N+](C)(C)CCO": 1, "CC[N+](C)(C)C": 1}, "C00117": {"COC(CO)C(C)O": 1, "CC(O)O": 1, "CC(O)COP": 1, "CC(O)C(O)C(O)O": 1, "CCOP(=O)([O-])[O-]": 1, "COC(O)C(C)O": 1, "CC(C)O": 2, "COP(=O)([O-])[O-]": 1, "CC(O)C(O)C(C)O": 1, "CC(C)OC(C)O": 1, "O=P([O-])([O-])O": 3}, "C00116": {"OCC(O)CO": 1, "CCO": 2, "CC(O)CO": 2, "CC(C)O": 1}, "C00111": {"CC(C)=O": 1, "O=P([O-])([O-])O": 3, "CC(=O)COP": 1, "CCOP(=O)([O-])[O-]": 1, "CCO": 1, "COP(=O)([O-])[O-]": 1, "O=C(CO)CO": 1, "CC(=O)CO": 1}, "C00112": {"CC(C)OC(C)n": 1, "cn(c)C(OC)C(C)O": 1, "nc(n)=O": 1, "nc(N)ccn": 1, "CC(O)C(O)C(n)O": 1, "O=P([O-])(O)OP(=O)([O-])O": 1, "CC(C)O": 2, "COC(CO)C(C)O": 1, "cccn(c)C": 1, "cc(n)N": 1, "ccc(N)nc": 1, "O=P([O-])(O)O": 5, "COP(=O)([O-])OP": 1, "CCOP(=O)([O-])O": 1, "CC(O)C(O)C(C)O": 1, "cnc(=O)n(c)C": 1, "CC(O)COP": 1, "O=P([O-])(O)OP": 1, "ccn(c(n)=O)C(C)O": 1, "cc(N)nc(n)=O": 1}, "C00119": {"COC(CO)C(C)O": 1, "O=P([O-])(O)O": 5, "CC(O)COP": 1, "O=P([O-])(O)OP(=O)([O-])O": 1, "COC(OP)C(C)O": 1, "CC(C)O": 2, "CC(O)OP(=O)([O-])O": 1, "O=P([O-])([O-])O": 3, "CC(O)C(O)C(O)O": 1, "COP(=O)([O-])OP": 1, "CC(O)C(O)C(C)O": 1, "O=P([O-])(O)OP": 1, "COP(=O)([O-])[O-]": 1, "CC(C)OC(C)O": 1, "CCOP(=O)([O-])[O-]": 1}, "C00118": {"CC=O": 1, "O=P([O-])([O-])O": 3, "CC(O)COP": 1, "CCOP(=O)([O-])[O-]": 1, "O=CC(O)CO": 1, "COP(=O)([O-])[O-]": 1, "CC(O)C=O": 1, "CC(C)O": 1}, "C03493": {"CC(c)[NH3+]": 1, "cc(c)O": 1, "cc(c)C([NH3+])C(=O)[O-]": 1, "ccc(O)cc": 1, "CC([NH3+])c(cc)cc": 1, "cccc(c)C": 2, "cC([NH3+])C(=O)[O-]": 1, "CC(=O)[O-]": 2, "cccc(c)O": 2}, "C19496": {"CC(Cl)Cl": 2, "ClC(Cl)C(Cl)(Cl)Cl": 2, "CC(Cl)(Cl)Cl": 3}, "C03167": {"CP(=O)([O-])O": 3, "CC=O": 1, "CCP(=O)([O-])O": 1, "O=CCP(=O)([O-])O": 1, "O=CCP": 1}, "C03166": {"CCNC(N)=[NH2+]": 1, "NC(N)=[NH2+]": 1, "NP(=O)([O-])[O-]": 3, "CNP(=O)([O-])[O-]": 1, "CC(=O)[O-]": 2, "NC(=[NH2+])NP(=O)([O-])[O-]": 1, "CNCC(=O)[O-]": 1, "NCC(=O)[O-]": 1, "CNC(=[NH2+])NP": 1}, "C02666": {"CC=O": 1, "ccc(O)c(c)O": 1, "cc(c)OC": 1, "ccc(OC)c(c)O": 1, "Cc(c)cc(c)O": 1, "cOC": 1, "CC=Cc(c)c": 1, "C=Cc(cc)cc": 1, "cC=CC=O": 1, "cc(c)O": 1, "Cc(c)ccc": 1, "cccc(c)O": 1, "C=CC=O": 1}, "C01613": {"CC(O)C(O)C(C)(O)O": 1, "COC(CO)C(C)O": 4, "CC(O)CO": 2, "CC(O)OC(C)(C)O": 1, "CC(O)C(O)C(O)O": 3, "CC(C)O": 11, "COC(OC)C(C)O": 3, "CC(C)OC(C)(C)O": 1, "CCO": 3, "COC(CO)(OC)C(C)O": 1, "CC(O)C(O)C(C)O": 7, "CC(O)(O)CO": 1, "CCOC(C)O": 2, "CC(C)OC(C)O": 3, "COCC(C)O": 2}, "C00188": {"CC(C)[NH3+]": 1, "CC(O)C([NH3+])C(=O)[O-]": 1, "CC([NH3+])C(C)O": 1, "CC(C)O": 2, "CC([NH3+])C(=O)[O-]": 1, "CC(=O)[O-]": 2}, "C00189": {"[NH3+]CCO": 2, "CC[NH3+]": 1, "CCO": 1}, "C00186": {"CC(=O)[O-]": 2, "CC(O)C(=O)[O-]": 2, "CC(C)O": 2}, "C00184": {"CC(C)=O": 1, "CCO": 2, "O=C(CO)CO": 1, "CC(=O)CO": 2}, "C00185": {"COC(OC)C(C)O": 1, "CC(O)O": 1, "CC(O)C(O)C(O)O": 2, "COC(O)C(C)O": 1, "CC(C)O": 5, "COC(CO)C(C)O": 2, "COC(C(C)O)C(C)O": 1, "CCO": 2, "CC(O)CO": 2, "CC(O)C(O)C(C)O": 3, "CC(C)OC(C)O": 3}, "C00183": {"CC(C)[NH3+]": 1, "CC(C)C([NH3+])C(=O)[O-]": 1, "CC([NH3+])C(=O)[O-]": 1, "CC(=O)[O-]": 2, "CC([NH3+])C(C)C": 1, "CC(C)C": 2}, "C03794": {"cn(c)C(OC)C(C)O": 1, "CC(C)O": 2, "cncnc": 1, "CC(O)C(O)C(n)O": 1, "cnc(c(c)n)n(c)C": 1, "CC(C)Nc(c)n": 1, "CC(O)C(O)C(C)O": 1, "CC(N)CC(=O)[O-]": 1, "cc(n)n(cn)C(C)O": 1, "O=P([O-])([O-])O": 3, "CCOP(=O)([O-])[O-]": 1, "cc(N)ncn": 1, "cnc(c(n)N)c(n)n": 1, "CCC(Nc)C(=O)[O-]": 1, "cncn(c)C": 1, "cnc(NC)c(c)n": 1, "CCC(=O)[O-]": 1, "COP(=O)([O-])[O-]": 1, "cc(n)ncn": 1, "CC(N)C(=O)[O-]": 1, "CC(C)OC(C)n": 1, "cc(c)ncn": 1, "COC(CO)C(C)O": 1, "CC(O)COP": 1, "CC(=O)[O-]": 4}, "C00181": {"CC(O)C(O)CO": 1, "CC(O)O": 1, "COC(O)C(C)O": 1, "CC(O)C(O)C(C)O": 1, "CC(O)C(O)C(O)O": 1, "CC(C)O": 3, "COCC(C)O": 1, "CCOC(C)O": 1}, "C00159": {"COC(CO)C(C)O": 1, "CC(O)O": 1, "CC(O)C(O)C(O)O": 1, "COC(O)C(C)O": 1, "CC(O)C(O)C(C)O": 2, "CCO": 1, "CC(O)CO": 1, "CC(C)O": 3, "CC(C)OC(C)O": 1}, "C00158": {"CC(C)(O)CC(=O)[O-]": 2, "CC(C)(O)C(=O)[O-]": 1, "CCC(=O)[O-]": 2, "CC(=O)[O-]": 6, "CC(C)(C)O": 1, "CCC(O)(CC)C(=O)[O-]": 1}, "C80069": {"[NH3+]CS": 1, "CCCC(=O)[O-]": 1, "CCCC(C)S": 1, "CCCSC": 1, "CC(C)S": 1, "CSC[NH3+]": 1, "CCSC[NH3+]": 1, "CCC(=O)[O-]": 1, "CCC(S)CC": 1, "CC(S)CCS": 1, "CC(=O)[O-]": 2, "CCCCC": 2}, "C02357": {"Cc(c)c(Cl)cc": 1, "cc(c)C(=O)[O-]": 1, "ccc(C(=O)[O-])c(c)Cl": 1, "Cc(c)ccc": 1, "cccc(c)Cl": 1, "cC(=O)[O-]": 2, "ccccc": 2, "cc(c)Cl": 1}, "C00849": {"CCOC(C)=O": 1, "CCO": 1, "COCC": 1, "CC(=O)O": 2, "COC(C)=O": 1}, "C00842": {"c[nH]c(=O)c(c)C": 1, "O=P([O-])(O)O": 4, "Cc(cn)c([nH])=O": 1, "CC(C)O": 4, "ccn(c([nH])=O)C(C)O": 1, "CCO": 1, "CC(O)CO": 1, "CC(O)C(O)C(O)O": 1, "CCOP(=O)([O-])O": 1, "cc(c)C": 1, "cc(=O)[nH]c(n)=O": 1, "O=P([O-])(O)OP(=O)([O-])O": 1, "CC(O)CC(n)O": 1, "cc([nH])=O": 1, "CC(O)C(O)C(C)O": 2, "c[nH]c(=O)n(c)C": 1, "CC(C)OC(C)n": 1, "nc([nH])=O": 1, "COC(CO)C(C)O": 2, "CC(O)COP": 1, "CCC(O)C(C)O": 1, "COC(OP)C(C)O": 1, "CC(O)OP(=O)([O-])O": 1, "cc(C)cn(c)C": 1, "COP(=O)([O-])OP": 2, "cn(c)C(CC)OC": 1, "CC(C)OC(C)O": 1}, "C06142": {"CCCC": 1, "CCO": 1, "CCCO": 1, "CCCCO": 1, "CCC": 1}, "C03384": {"COC(CO)C(C)O": 1, "O=P([O-])([O-])O": 3, "CC(O)C(O)C(O)O": 1, "COC(OP)C(C)O": 1, "CC(O)C(O)C(C)O": 2, "CC(O)OP(=O)([O-])[O-]": 1, "CCO": 1, "CC(O)CO": 1, "CC(C)O": 3, "COP(=O)([O-])[O-]": 1, "CC(C)OC(C)O": 1}, "C07761": {"CN(C)C(C(=O)[O-])=C(C)C": 1, "CCSC(C)N": 1, "cc(s)CC(N)=O": 1, "C=C(N)C(=O)[O-]": 1, "CC(C)NC(C)=O": 1, "CC(N)=O": 2, "COC(C)=O": 1, "cccsc": 1, "cccc(C)s": 1, "cCC(=O)NC": 1, "CC(=C)N1C(=O)CC1S": 1, "ccccs": 1, "CN1CC(N)C1SC": 1, "CCOC(C)=O": 1, "CCc(cc)sc": 1, "CC(=O)[O-]": 2, "COCC(=C)C": 1, "C=C(C)CSC": 1, "ccsc(c)C": 1, "CC(N)=C(CO)CS": 1, "CNC1C(=O)NC1S": 1, "CN1CC(N)C1=O": 1, "CC(=O)O": 2}, "C03383": {"CC(O)C(O)CO": 1, "CC(O)C(O)C(=O)O": 1, "CC(O)C(O)C(C)O": 1, "COC(=O)C(C)O": 1, "COC(C(C)O)C(C)O": 1, "CCO": 1, "CC(O)CO": 1, "CC(=O)O": 1, "CC(C)O": 3, "CC(=O)OC(C)C": 1}, "C02763": {"CC(=O)C(=O)[O-]": 1, "CC(C)=O": 1, "cCC(=O)C(=O)[O-]": 1, "CCc(cc)cc": 1, "CC(=O)Cc(c)c": 1, "cccc(c)C": 2, "CC(=O)[O-]": 2, "ccccc": 3}, "C03017": {"CCC(=O)OC": 1, "CC(O)C[N+](C)(C)C": 1, "CCC(=O)O": 1, "CC[N+](C)(C)C": 1, "CCC(=O)[O-]": 1, "C[N+](C)(C)C": 3, "CCC(C[N+])OC": 1, "CC(=O)O": 1, "CC(=O)[O-]": 2, "CCC": 1, "CC(O)CC(=O)[O-]": 1, "CC(=O)OC(C)C": 1}, "C03943": {"CC(C)[NH3+]": 3, "CCC([NH3+])C(=O)[O-]": 1, "CC([NH3+])CC(C)[NH3+]": 1, "CCC(C)[NH3+]": 1, "CC([NH3+])C(=O)[O-]": 1, "CC(=O)[O-]": 2}, "C09306": {"S": 1, "O=S=O": 2}, "C05361": {"N": 2}, "C00935": {"cn(c)C(OC)C(C)O": 1, "O=P([O-])(O)O": 4, "CC(O)C(O)C(C)O": 2, "ccn(c([nH])=O)C(C)O": 1, "CC(O)C(O)C(n)O": 1, "nccc([nH])=O": 1, "ccc(=O)[nH]c": 1, "cccn(c)C": 1, "CC(O)C(O)C(O)O": 1, "CCOP(=O)([O-])O": 1, "COCC(C)O": 1, "CC(O)C(O)CO": 1, "cc(=O)[nH]c(n)=O": 1, "O=P([O-])(O)OP(=O)([O-])O": 1, "cc([nH])=O": 1, "CC(C)O": 5, "c[nH]c(=O)n(c)C": 1, "CC(C)OC(C)n": 1, "nc([nH])=O": 1, "COC(CO)C(C)O": 1, "CC(O)COP": 1, "COC(OP)C(C)O": 1, "CC(O)OP(=O)([O-])O": 1, "COP(=O)([O-])OP": 2, "CCOC(C)O": 1}, "C02405": {"O=COP(=O)([O-])[O-]": 1, "COP(=O)([O-])[O-]": 1, "O=P([O-])([O-])O": 3, "O=CO": 1, "O=COP": 1}, "C11143": {"CS(C)=O": 3, "S": 1}, "C04327": {"cc(C)ncs": 1, "O=P([O-])([O-])O": 3, "CCOP(=O)([O-])[O-]": 1, "cc(C)scn": 1, "cc(s)CCO": 1, "cCCOP": 1, "csc(CC)c(C)n": 1, "cncsc": 1, "cc(C)n": 1, "COP(=O)([O-])[O-]": 1, "cnc(C)c(C)s": 1}, "C00445": {"CNC(CC)C(=O)[O-]": 1, "cC(N)=O": 1, "nc(N)[nH]": 1, "CN(C)c(c(N)[nH])c(n)=O": 1, "cc(N)[nH]c(n)N": 1, "Cc(c)ccc": 2, "c[N+](=C)CC(C)N": 1, "cnc(=O)c(c)N": 1, "cc(n)=O": 1, "cnc(N)[nH]c": 1, "cN(C)C=[N+](c)C": 1, "cc(=O)nc(N)[nH]": 1, "C=[N+](C)c(cc)cc": 1, "cc(c)N(C=[N+])C(C)C": 1, "cccc(c)[N+]": 2, "CCCC(C)N": 1, "ccc(cc)C(N)=O": 1, "cN(C)C(CN)C[N+]": 1, "CCCC(=O)[O-]": 1, "c[nH]c(NC)c(c)N": 1, "cc(c)[N+](=CN)CC": 1, "CCC(=O)[O-]": 1, "CC(N)C(=O)[O-]": 1, "cC(=O)NC(C)C": 1, "cNCC(C)N": 1, "cc([nH])NCC": 1, "cc(c)C(=O)NC": 1, "CC(=O)[O-]": 4}, "C01762": {"c[nH]c(c(c)n)n(c)C": 1, "COC(CO)C(C)O": 1, "cc(n)[nH]c([nH])=O": 1, "[nH]c([nH])=O": 1, "c[nH]c(=O)[nH]c": 1, "cc(=O)[nH]c([nH])=O": 1, "CC(O)C(O)C(C)O": 1, "cnc(c([nH])=O)c(n)[nH]": 1, "cn(c)C(OC)C(C)O": 1, "CC(O)C(O)C(n)O": 1, "c[nH]c(=O)c(c)n": 1, "CCO": 1, "CC(O)CO": 1, "cc([nH])=O": 1, "CC(C)O": 2, "cc([nH])n(cn)C(C)O": 1, "cc(c)ncn": 1, "CC(C)OC(C)n": 1, "cncn(c)C": 1}, "C00441": {"CC(C)[NH3+]": 1, "CC=O": 1, "CCC([NH3+])C(=O)[O-]": 1, "CCC=O": 1, "CC([NH3+])CC=O": 1, "CC([NH3+])C(=O)[O-]": 1, "CC(=O)[O-]": 2}, "C00440": {"CNC(CC)C(=O)[O-]": 1, "cC(N)=O": 1, "nc(N)[nH]": 1, "CN(C)c(c(N)[nH])c(n)=O": 1, "cc(N)[nH]c(n)N": 1, "Cc(c)ccc": 2, "cc(c)N(C)C(C)C": 1, "cnc(=O)c(c)N": 1, "cc(n)=O": 1, "cc(c)C(=O)NC": 1, "cc(=O)nc(N)[nH]": 1, "ccc(cc)NC": 1, "CCCC(C)N": 1, "ccc(cc)C(N)=O": 1, "CCCC(=O)[O-]": 1, "c[nH]c(NC)c(c)N": 1, "CCC(=O)[O-]": 1, "cN(C)C(CN)CN": 1, "CC(N)C(=O)[O-]": 1, "cccc(c)N": 2, "cC(=O)NC(C)C": 1, "cNCC(C)N": 2, "cc(c)NCC": 1, "cc([nH])NCC": 1, "cnc(N)[nH]c": 1, "CC(=O)[O-]": 4, "cN(C)C": 1}, "C02045": {"CC(C)=O": 1, "CC(O)C(=O)CO": 1, "CC(=O)C(O)CO": 1, "CCO": 2, "CC(O)CO": 1, "CC(C)O": 1, "CC(=O)CO": 1}, "C00835": {"CC(=O)C(=O)C(C)N": 1, "CC(C)=O": 3, "CC(C)Nc(c)c": 1, "cnc(=O)c(c)N": 1, "cc(n)=O": 1, "CNc(c(N)[nH])c(n)=O": 1, "nc(N)[nH]": 1, "cnc(N)[nH]c": 1, "cNCC(C)N": 1, "c[nH]c(NC)c(c)N": 1, "cc(=O)nc(N)[nH]": 1, "cc(N)[nH]c(n)N": 1, "cc([nH])NCC": 1, "cNC(CN)C(C)=O": 1, "CC(=O)C(C)=O": 1}, "C00522": {"CC(C)(C)CO": 1, "CCO": 1, "CC(C)(C)C": 2, "CC(O)C(C)(C)CO": 1, "CC(O)C(=O)[O-]": 1, "CC(C)O": 1, "CC(=O)[O-]": 2, "CC(C)(C)C(O)C(=O)[O-]": 1}, "C11355": {"CC(C)[NH3+]": 1, "CC(=C)OC(C)C": 1, "CC(O)C([NH3+])C=C": 1, "CC(=C)C=CC": 1, "C=C(O)C(=O)[O-]": 1, "CC(=C)C(=O)[O-]": 1, "CC(=C)O": 1, "C=CC(=CC)C(=O)[O-]": 1, "COC(C=C)C(C)[NH3+]": 1, "CC=CC(C)[NH3+]": 1, "CC(=O)[O-]": 4, "CC(C)=CC(C)O": 1, "C=C(OC)C(=O)[O-]": 1}, "C06789": {"C=C(Cl)Cl": 4, "ClC(Cl)=C(Cl)Cl": 2}, "C00644": {"CC(O)C(O)CO": 2, "O=P([O-])([O-])O": 3, "CC(O)COP": 1, "CCOP(=O)([O-])[O-]": 1, "CC(C)O": 4, "CCO": 1, "CC(O)CO": 1, "CC(O)C(O)C(C)O": 2, "COP(=O)([O-])[O-]": 1}, "C01904": {"CCO": 2, "CC(O)CO": 2, "CC(O)C(O)CO": 2, "CC(O)C(O)C(C)O": 1, "CC(C)O": 3}, "C04137": {"CC(C)[NH2+]": 1, "CCNC(N)=[NH2+]": 1, "NC(N)=[NH2+]": 2, "CC(C)[NH2+]C(C)C": 1, "CC([NH2+])C(=O)[O-]": 2, "CNC(N)=[NH2+]": 1, "C[NH2+]C(C)C(=O)[O-]": 1, "CCC([NH2+]C)C(=O)[O-]": 1, "CCCCN": 1, "CC(=O)[O-]": 4, "CC([NH2+])CCC": 1, "CNCCC": 1}, "C80003": {"cccc(c)Cl": 2, "ccccc": 2, "cc(c)Cl": 2, "ccc(Cl)c(c)Cl": 2}, "C05402": {"COC(OC)C(C)O": 1, "CC(O)O": 1, "CC(O)C(O)C(O)O": 2, "COC(O)C(C)O": 1, "CC(O)C(O)C(C)O": 4, "COC(CO)C(C)O": 2, "CCO": 1, "CC(O)CO": 1, "CC(C)O": 6, "COCC(C)O": 1, "CC(C)OC(C)O": 2, "CCOC(C)O": 1}, "C05403": {"CC(=O)C(O)C(C)O": 1, "CC(C)=O": 1, "COC(CO)C(C)O": 1, "CC(O)O": 1, "CC(O)C(O)C(O)O": 1, "CC(O)C(CO)OC": 1, "COC(O)C(C)O": 1, "CC(C)O": 4, "COC(C(C)O)C(C)O": 1, "CCO": 2, "CC(O)CO": 2, "CC(=O)C(O)C(O)O": 1, "CC(O)C(O)C(C)O": 1, "CC(O)C(=O)C(C)O": 1, "CC(C)OC(C)O": 3, "CC(O)C(OC)OC": 1}, "C00620": {"COC(CO)C(C)O": 1, "O=P([O-])([O-])O": 3, "CC(O)C(O)C(O)O": 1, "COC(OP)C(C)O": 1, "CC(O)C(O)C(C)O": 1, "CC(O)OP(=O)([O-])[O-]": 1, "CCO": 1, "CC(O)CO": 1, "CC(C)O": 2, "COP(=O)([O-])[O-]": 1, "CC(C)OC(C)O": 1}, "C01589": {"cc[nH+]c[nH]": 1, "c[nH]cc[nH+]": 1, "c[nH]c[nH+]c": 1, "cc[nH]c[nH+]": 1, "c[nH+]cc[nH]": 1}, "C00624": {"CC(C)NC(C)=O": 1, "CCCC(=O)[O-]": 1, "CC(N)=O": 2, "CNC(CC)C(=O)[O-]": 1, "CCC(=O)[O-]": 1, "CNC(C)=O": 1, "CC(N)C(=O)[O-]": 1, "CC(=O)[O-]": 4, "CCCC(C)N": 1}, "C00785": {"C=CC(=O)[O-]": 1, "Cc(c)nc[nH]": 1, "cC=CC(=O)[O-]": 1, "C=Cc(c[nH])nc": 1, "cnc[nH]c": 1, "cc[nH]cn": 1, "CC(=O)[O-]": 2, "Cc(n)c[nH]c": 1, "CC=Cc(c)n": 1}, "C00239": {"CC(C)OC(C)n": 1, "COC(CO)C(C)O": 1, "nc(n)=O": 1, "nc(N)ccn": 1, "CCC(O)C(C)O": 1, "CCOP(=O)([O-])[O-]": 1, "CC(O)CC(n)O": 1, "cccn(c)C": 1, "cc(n)N": 1, "ccc(N)nc": 1, "COP(=O)([O-])[O-]": 1, "cn(c)C(CC)OC": 1, "CC(C)O": 1, "cnc(=O)n(c)C": 1, "CC(O)COP": 1, "O=P([O-])([O-])O": 3, "ccn(c(n)=O)C(C)O": 1, "cc(N)nc(n)=O": 1}, "C00231": {"CC(C)=O": 1, "CC(O)C(O)CO": 1, "O=P([O-])([O-])O": 3, "CC(O)COP": 1, "CC(=O)C(O)C(C)O": 1, "CCOP(=O)([O-])[O-]": 1, "CC(O)C(=O)CO": 1, "CCO": 1, "COP(=O)([O-])[O-]": 1, "CC(C)O": 2, "CC(=O)CO": 1}, "C00232": {"CC=O": 1, "CCCC(=O)[O-]": 1, "CCCC=O": 1, "CCC(=O)[O-]": 1, "CCC=O": 1, "CC(=O)[O-]": 2}, "C00233": {"CC(=O)C(=O)[O-]": 1, "CC(C)=O": 1, "CCC(=O)C(=O)[O-]": 1, "CC(=O)CC(C)C": 1, "CC(=O)[O-]": 2, "CC(C)C": 2, "CCC(C)C": 1}, "C00234": {"CNC(CC)C(=O)[O-]": 1, "cC(N)=O": 1, "nc(N)[nH]": 1, "cc(N)[nH]c(n)N": 1, "Cc(c)ccc": 2, "cc(c)NC(C)C": 1, "cnc(=O)c(c)N": 1, "cc(n)=O": 1, "cNC(CN)CN": 1, "cnc(N)[nH]c": 1, "cc(c)N(C=O)CC": 1, "cc(=O)nc(N)[nH]": 1, "CCCC(C)N": 1, "ccc(cc)C(N)=O": 1, "NC=O": 1, "CCCC(=O)[O-]": 1, "CNc(c(N)[nH])c(n)=O": 1, "CN(c)CC(C)N": 1, "c[nH]c(NC)c(c)N": 1, "CCC(=O)[O-]": 1, "CC(N)C(=O)[O-]": 1, "CN(C)c(cc)cc": 1, "cccc(c)N": 2, "cN(C)C=O": 1, "cC(=O)NC(C)C": 1, "cNCC(C)N": 1, "cc([nH])NCC": 1, "cc(c)C(=O)NC": 1, "CC(=O)[O-]": 4}, "C00235": {"O=P([O-])(O)O": 5, "O=P([O-])(O)OP(=O)([O-])O": 1, "C=CCOP": 1, "CC(C)=CCO": 1, "C=C(C)C": 2, "COP(=O)([O-])OP": 1, "CCOP(=O)([O-])O": 1, "O=P([O-])(O)OP": 1, "CC=C(C)C": 1}, "C00236": {"O=P([O-])([O-])O": 6, "CC(O)COP": 1, "CCOP(=O)([O-])[O-]": 1, "CC(=O)OP(=O)([O-])[O-]": 1, "CC(O)C(=O)OP": 1, "COP(=O)([O-])[O-]": 2, "CC(=O)O": 1, "CC(C)O": 1, "O=C(O)C(O)CO": 1}, "C00237": {"[C-]": 1, "[O+]": 1}, "C00010": {"cn(c)C(OC)C(C)O": 1, "O=P([O-])(O)O": 4, "CNC(=O)C(C)O": 1, "cncnc": 1, "CC(O)C(O)C(n)O": 1, "cnc(c(c)n)n(c)C": 1, "CC(C)(C)C": 2, "cnc(N)c(c)n": 1, "NCCC(N)=O": 1, "cc(n)n(cn)C(C)O": 1, "O=P([O-])([O-])O": 3, "CC(N)=O": 2, "cc(N)ncn": 1, "CC(O)C(C)(C)CO": 1, "cnc(c(n)N)c(n)n": 1, "CCOP(=O)([O-])O": 2, "cncn(c)C": 1, "CC(O)C(OP)C(C)O": 1, "O=P([O-])(O)OP(=O)([O-])O": 1, "CCC(=O)NC": 1, "CCCNC": 1, "CC(C)(C)COP": 1, "cc(n)ncn": 1, "CC(C)O": 2, "CCNC(C)=O": 2, "CCS": 1, "CC(C)OC(C)n": 1, "cc(c)ncn": 1, "COC(CO)C(C)O": 1, "CC(O)COP": 1, "CC(C)(C)C(O)C(N)=O": 1, "CC(C)OP(=O)([O-])[O-]": 1, "cc(n)N": 1, "COP(=O)([O-])[O-]": 1, "COP(=O)([O-])OP": 2, "NCCS": 1, "CNCCS": 1}, "C00011": {"C": 1, "O=C=O": 2}, "C00013": {"O=P([O-])([O-])OP(=O)([O-])O": 1, "O=P([O-])([O-])OP": 1, "O=P([O-])(O)O": 3, "O=P([O-])(O)OP": 1, "O=P([O-])([O-])O": 3}, "C00014": {"[NH4+]": 1}, "C00015": {"nc([nH])=O": 1, "cn(c)C(OC)C(C)O": 1, "O=P([O-])(O)O": 5, "CC(O)COP": 1, "O=P([O-])(O)OP(=O)([O-])O": 1, "CC(C)O": 2, "ccn(c([nH])=O)C(C)O": 1, "COC(CO)C(C)O": 1, "CC(O)C(O)C(n)O": 1, "ccc(=O)[nH]c": 1, "cc(=O)[nH]c(n)=O": 1, "cccn(c)C": 1, "COP(=O)([O-])OP": 1, "CCOP(=O)([O-])O": 1, "CC(O)C(O)C(C)O": 1, "O=P([O-])(O)OP": 1, "c[nH]c(=O)n(c)C": 1, "cc([nH])=O": 1, "nccc([nH])=O": 1, "CC(C)OC(C)n": 1}, "C00016": {"cn(c)C(OC)C(C)O": 1, "O=P([O-])(O)O": 4, "cn(c)CC(C)O": 1, "cncnc": 1, "CC(O)C(O)C(n)O": 1, "cnc(=O)[n-]c": 1, "cnc(c(c)n)n(c)C": 1, "cnc(N)c(c)n": 1, "CC(O)C(O)C(C)O": 2, "cnc(-c(n)n)c([n-])=O": 1, "cc([n-])=O": 1, "cc(n)n(cn)C(C)O": 1, "c-c(n)n(CC)c(c)c": 1, "cc(N)ncn": 1, "c-c(c)nc(c)c": 1, "cnc(-c(c)n)n(c)C": 1, "CCOP(=O)([O-])O": 2, "cnc(c(n)N)c(n)n": 1, "cc(C)cc(c)n": 2, "cc(c)C": 2, "cncn(c)C": 1, "CC(O)C(O)CO": 1, "O=P([O-])(O)OP(=O)([O-])O": 1, "cc(=O)[n-]c(n)=O": 1, "c-c(n)c(=O)[n-]c": 1, "cc(n)ncn": 1, "CC(C)O": 5, "CC(C)OC(C)n": 1, "cc(c)ncn": 1, "COC(CO)C(C)O": 1, "CC(O)C(O)Cn": 1, "CC(O)COP": 2, "ccc(C)c(c)C": 2, "cc(n)N": 1, "COP(=O)([O-])OP": 2, "ccc(nc)c(c)n": 1, "ccc(c(c)n)n(c)C": 1, "c-c(n)nc([n-])=O": 1, "nc([n-])=O": 1}, "C00153": {"Cc(c)cnc": 1, "cc(c)C(N)=O": 1, "cC(N)=O": 2, "Cc(c)ccc": 1, "cccnc": 1, "ccccn": 1, "ccc(cn)C(N)=O": 1, "ccncc": 1}, "C00152": {"CCC(N)=O": 1, "CC([NH3+])CC(N)=O": 1, "CC(N)=O": 2, "CC(C)[NH3+]": 1, "CCC([NH3+])C(=O)[O-]": 1, "CC([NH3+])C(=O)[O-]": 1, "CC(=O)[O-]": 2}, "C00155": {"CCCS": 1, "CC(C)[NH3+]": 1, "CCS": 1, "CC([NH3+])CCS": 1, "CCC([NH3+])C(=O)[O-]": 1, "CC([NH3+])C(=O)[O-]": 1, "CC(=O)[O-]": 2}, "C00154": {"cn(c)C(OC)C(C)O": 1, "O=P([O-])(O)O": 4, "CNC(=O)C(C)O": 1, "CCC(=O)SC": 1, "CCCNC": 1, "CC(O)C(O)C(n)O": 1, "cc(n)ncn": 1, "CC(C)(C)C": 2, "cnc(N)c(c)n": 1, "NCCC(N)=O": 1, "CCC": 1, "cc(n)n(cn)C(C)O": 1, "O=P([O-])([O-])O": 3, "CC(N)=O": 2, "cncnc": 1, "cc(N)ncn": 1, "CCOP(=O)([O-])O": 2, "cnc(c(n)N)c(n)n": 1, "CCCCC": 12, "CC(O)C(C)(C)CO": 1, "CC(O)C(OP)C(C)O": 1, "O=P([O-])(O)OP(=O)([O-])O": 1, "CC(=O)S": 1, "CCC(=O)NC": 1, "CCCC": 1, "CC(C)(C)COP": 1, "CCSC(C)=O": 1, "CC(C)O": 2, "CC(O)COP": 1, "CC(C)OC(C)n": 1, "cc(c)ncn": 1, "COC(CO)C(C)O": 1, "CCNC(C)=O": 2, "CSCCN": 1, "CC(C)(C)C(O)C(N)=O": 1, "cnc(c(c)n)n(c)C": 1, "CC(C)OP(=O)([O-])[O-]": 1, "cc(n)N": 1, "COP(=O)([O-])[O-]": 1, "COP(=O)([O-])OP": 2, "cncn(c)C": 1, "CCCC(=O)S": 1, "CNCCS": 1}, "C06791": {"ClC=CCl": 2, "C=CCl": 2}, "C03598": {"cn(c)C(OC)C(C)O": 1, "O=P([O-])(O)O": 4, "CC(O)CC(C)O": 1, "COC(C)C(C)O": 1, "CC(C)O": 5, "CC(O)C(O)C(n)O": 1, "nc(n)=O": 1, "cccn(c)C": 1, "CC(C)OC(C)n": 1, "CCOP(=O)([O-])O": 1, "CCC(O)C(O)O": 1, "nc(N)ccn": 1, "O=P([O-])(O)OP(=O)([O-])O": 1, "CC(O)C(O)C(C)O": 1, "ccn(c(n)=O)C(C)O": 1, "cc(N)nc(n)=O": 1, "COC(CO)C(C)O": 1, "CC(O)COP": 1, "CCC(O)C(C)O": 1, "COC(OP)C(C)O": 1, "CC(O)OP(=O)([O-])O": 1, "cc(n)N": 1, "ccc(N)nc": 1, "COP(=O)([O-])OP": 2, "cnc(=O)n(c)C": 1, "CC(C)OC(C)O": 1}, "C03599": {"cn(c)C(OC)C(C)O": 1, "O=P([O-])(O)O": 4, "CC(O)CC(C)O": 1, "COC(C)C(C)O": 1, "CC(C)O": 5, "CC(O)C(O)C(n)O": 1, "nc(n)=O": 1, "cccn(c)C": 1, "CC(C)OC(C)n": 1, "CCOP(=O)([O-])O": 1, "CCC(O)C(O)O": 1, "nc(N)ccn": 1, "O=P([O-])(O)OP(=O)([O-])O": 1, "CC(O)C(O)C(C)O": 1, "ccn(c(n)=O)C(C)O": 1, "cc(N)nc(n)=O": 1, "COC(CO)C(C)O": 1, "CC(O)COP": 1, "CCC(O)C(C)O": 1, "COC(OP)C(C)O": 1, "CC(O)OP(=O)([O-])O": 1, "cc(n)N": 1, "ccc(N)nc": 1, "COP(=O)([O-])OP": 2, "cnc(=O)n(c)C": 1, "CC(C)OC(C)O": 1}, "C03618": {"CC(C)[NH3+]": 1, "CC(C)C(=O)[O-]": 1, "CC([NH3+])C(C)C(=O)[O-]": 1, "CC(C)C([NH3+])C(=O)[O-]": 1, "CC([NH3+])C(=O)[O-]": 1, "CC(=O)[O-]": 4, "CC(C)C": 1}, "C02712": {"CCSC": 1, "CNC(CC)C(=O)[O-]": 1, "CC(N)=O": 2, "CC(C)NC(C)=O": 1, "CCCSC": 1, "CSC": 1, "CNC(C)=O": 1, "CC(N)CCS": 1, "CC(N)C(=O)[O-]": 1, "CC(=O)[O-]": 2}, "C00058": {"O=C[O-]": 2, "C": 1}, "C06322": {"cn(c)C(OC)C(C)O": 1, "O=P([O-])(O)O": 4, "CNC(=O)C(C)O": 1, "CC(=C)C=CC": 1, "cncnc": 1, "CC(O)C(O)C(n)O": 1, "cnc(c(c)n)n(c)C": 1, "CC(C)(C)C": 2, "cnc(N)c(c)n": 1, "NCCC(N)=O": 1, "C=CC(=CC)C(=O)S": 1, "cc(n)n(cn)C(C)O": 1, "O=P([O-])([O-])O": 3, "CC(N)=O": 2, "cc(N)ncn": 1, "CC=CCC": 1, "CC(O)C(C)(C)CO": 1, "cnc(c(n)N)c(n)n": 1, "CC(=C)C(=O)SC": 1, "CCOP(=O)([O-])O": 2, "cncn(c)C": 1, "CC(O)C(OP)C(C)O": 1, "CCCC=C": 2, "O=P([O-])(O)OP(=O)([O-])O": 1, "CC(=O)S": 1, "CCC(=O)NC": 1, "CCCNC": 1, "CC(C)(C)COP": 1, "cc(n)ncn": 1, "CC(C)O": 2, "CCNC(C)=O": 2, "CC(C)OC(C)n": 1, "cc(c)ncn": 1, "COC(CO)C(C)O": 1, "CC(O)COP": 1, "CC(C)(C)C(O)C(N)=O": 1, "CSCCN": 1, "CC(C)OP(=O)([O-])[O-]": 1, "cc(n)N": 1, "CC(=O)SCC": 1, "COP(=O)([O-])[O-]": 1, "COP(=O)([O-])OP": 2, "CC(C)=CCC": 1, "CNCCS": 1}, "C00059": {"O=S(=O)([O-])[O-]": 4, "S": 1}, "C00305": {"[Mg+2]": 1}, "C00307": {"cn(c)C(OC)C(C)O": 1, "O=P([O-])(O)O": 4, "CC(C)O": 2, "CC[N+](C)(C)C": 1, "CC(O)C(O)C(n)O": 1, "nc(n)=O": 1, "cccn(c)C": 1, "CC(C)OC(C)n": 1, "[N+]CCOP": 1, "CCOP(=O)([O-])O": 2, "C[N+](C)(C)CCO": 1, "nc(N)ccn": 1, "O=P([O-])(O)OP(=O)([O-])O": 1, "CC(O)C(O)C(C)O": 1, "ccn(c(n)=O)C(C)O": 1, "cc(N)nc(n)=O": 1, "COC(CO)C(C)O": 1, "CC(O)COP": 1, "cc(n)N": 1, "ccc(N)nc": 1, "C[N+](C)(C)C": 3, "COP(=O)([O-])OP": 2, "cnc(=O)n(c)C": 1}, "C00300": {"CN(C)C(N)=[NH2+]": 1, "NC(N)=[NH2+]": 2, "CN(C)CC(=O)[O-]": 1, "CCN(C)C(N)=[NH2+]": 1, "CC(=O)[O-]": 2, "CN(C)C": 1, "NCC(=O)[O-]": 1}, "C02588": {"COCC=C": 1, "CCC(=O)OC": 1, "CC=CC(=C)C": 3, "CC=C(C)C=C": 1, "C=CC(=C(C)C)C(C)(C)C": 1, "CC(C)(C)C": 2, "C=C(C)CCC": 1, "CC=CC=C": 1, "CCC": 1, "C=C(C)C": 1, "CC(C)(C)CCC": 1, "CCCCC": 13, "CCOC(C)=O": 1, "CCCC": 1, "CC(=O)O": 1, "CC(C)=CC=C": 1, "CC(=C)C": 2, "CCCC(=O)O": 1, "CC(=C)C(C)(C)CC": 1, "CC(C)=CCO": 1, "C=CC(C)=CC": 1, "CC(C)=C(C)CC": 1}, "C02237": {"CNC(CC)C(=O)[O-]": 1, "CC(N)=O": 1, "CCCC(N)=O": 1, "CC(C)NC(C)=O": 1, "CCC(=O)NC": 1, "CC(N)C(=O)[O-]": 1, "CC(=O)[O-]": 2, "CCCC(C)N": 1}, "C00309": {"CC(O)C(O)CO": 1, "CC(C)O": 2, "CC(C)(O)O": 1, "CCO": 1, "CCOC(C)(C)O": 1, "COC(O)(CO)C(C)O": 1, "CC(O)(O)CO": 1, "CC(O)C(O)C(C)(O)O": 1, "COCC(C)O": 1}, "C02718": {"C[NH+]=CN": 1, "[NH+]CC(=O)[O-]": 1, "C=[NH+]CC(=O)[O-]": 1, "CC(=O)[O-]": 2, "CC[NH+]=CN": 1, "NC=[NH+]": 1}, "C15673": {"CC(=O)C(=O)[O-]": 1, "CC(=O)C(O)C(C)O": 1, "CC(O)C(O)CO": 1, "CC(C)=O": 1, "CC(C)O": 3, "CC(O)C(=O)C(=O)[O-]": 1, "CCO": 1, "CC(O)CO": 1, "CC(O)C(O)C(C)O": 1, "CC(=O)[O-]": 2}, "C04442": {"CC(=O)C(=O)[O-]": 1, "CC(C)=O": 1, "CC(O)C(O)CO": 1, "O=P([O-])([O-])O": 3, "CC(O)COP": 1, "CC(=O)CC(C)O": 1, "CCC(O)C(C)O": 1, "CCOP(=O)([O-])[O-]": 1, "CCC(=O)C(=O)[O-]": 1, "COP(=O)([O-])[O-]": 1, "CC(C)O": 2, "CC(=O)[O-]": 2}, "C01127": {"CCC(O)C(=O)[O-]": 1, "CC(C)=O": 1, "CCC(=O)C(=O)[O-]": 1, "CC(=O)CC(C)O": 1, "CC(O)C(=O)[O-]": 1, "CC(C)O": 1, "CC(=O)[O-]": 4, "CC(=O)C(=O)[O-]": 1}, "C05662": {"CCCC(=O)[O-]": 1, "CC(C)C(=O)[O-]": 1, "CC(O)C(CC)C(=O)[O-]": 1, "CC(C)O": 1, "CCC(=O)[O-]": 1, "CC(O)C(=O)[O-]": 1, "CCCC(C)C": 1, "CC(=O)[O-]": 6, "CC(C)C(O)C(=O)[O-]": 1}, "C03506": {"cC(O)C(O)CO": 1, "O=P([O-])([O-])O": 3, "CC(O)COP": 1, "cc[nH]c(c)c": 1, "CCOP(=O)([O-])[O-]": 1, "cc(c)C(O)C(C)O": 1, "cC(C)O": 1, "cccc(c)c": 1, "cc(c)c(c[nH])C(C)O": 1, "COP(=O)([O-])[O-]": 1, "CC(C)O": 1, "ccc([nH]c)c(c)c": 1, "ccccc": 2, "ccc(c(c)C)c(c)[nH]": 1, "cccc(c)[nH]": 1, "c[nH]cc(c)C": 1}, "C03059": {"CC(C)(C)[NH3+]": 1, "CC(C)([NH3+])CO": 2, "CCO": 2, "[NH3+]C(CO)(CO)C(=O)[O-]": 1, "CC(=O)[O-]": 2, "CC(C)([NH3+])C(=O)[O-]": 1}, "C06792": {"ClC=CCl": 2, "C=CCl": 2}, "C14178": {"NCCOP": 1, "CC(C)[NH3+]": 1, "O=P([O-])(O)O": 2, "NC(N)=[NH2+]": 1, "CC([NH3+])COP": 1, "COP(=O)([O-])OC": 1, "CNCCO": 1, "NP(=O)([O-])[O-]": 3, "CCNC(N)=[NH2+]": 1, "CC([NH3+])C(=O)[O-]": 1, "CCOP(=O)([O-])O": 2, "[NH3+]C(CO)C(=O)[O-]": 1, "CNP(=O)([O-])[O-]": 1, "CC(=O)[O-]": 2, "NC(=[NH2+])NP(=O)([O-])[O-]": 1, "CNC(=[NH2+])NP": 1}, "C14177": {"CCNC(N)=[NH2+]": 1, "NCCOP": 1, "O=P([O-])(O)O": 2, "NC(N)=[NH2+]": 2, "CC([NH3+])COP": 1, "COP(=O)([O-])OC": 1, "CNCCO": 1, "CNC(N)=[NH2+]": 1, "CC(C)[NH3+]": 1, "CCOP(=O)([O-])O": 2, "[NH3+]C(CO)C(=O)[O-]": 1, "CC([NH3+])C(=O)[O-]": 1, "CC(=O)[O-]": 2}, "C04367": {"cCC(O)C(=O)[O-]": 1, "ccc(I)c(c)O": 2, "ccc(cc)CC": 1, "CC(O)Cc(c)c": 1, "cc(c)O": 1, "cc(c)I": 2, "cc(I)c(O)c(c)I": 1, "CC(O)C(=O)[O-]": 1, "CC(C)O": 1, "CC(=O)[O-]": 2, "cc(C)cc(c)I": 2}, "C06752": {"ClCCCl": 2, "CCCl": 2}, "C80051": {"CCCC": 1, "CCCl": 1, "CCCCl": 1, "CCC": 1, "CCCCCl": 1}, "C80018": {"cc(c)Cl": 2, "cc(c)C(=O)[O-]": 1, "Cc(c)ccc": 1, "cccc(c)Cl": 1, "cC(=O)[O-]": 2, "ccc(cc)C(=O)[O-]": 1, "Cc(c)cc(c)Cl": 1, "ccc(Cl)c(c)Cl": 2}, "C80019": {"cc(c)Cl": 2, "cc(c)C(=O)[O-]": 1, "ccc(Cl)cc": 2, "cc(Cl)cc(c)Cl": 1, "cC(=O)[O-]": 2, "ccc(cc)C(=O)[O-]": 1, "Cc(c)cc(c)Cl": 2}, "C00979": {"CC(C)[NH3+]": 1, "COCC(C)[NH3+]": 1, "COC(C)=O": 1, "CCOC(C)=O": 1, "CC(=O)O": 2, "[NH3+]C(CO)C(=O)[O-]": 1, "CC([NH3+])C(=O)[O-]": 1, "CC(=O)[O-]": 2}, "C00876": {"CNC(CC)C(=O)[O-]": 2, "O=P([O-])(O)O": 2, "cc(O)cc(c)n": 1, "CCCC(N)=O": 1, "CC(C)O": 4, "cc(=O)[nH]c(n)=O": 1, "CC(N)C(=O)[O-]": 2, "CNC(=O)C(C)O": 1, "c-c(n)n(CC)c(c)c": 1, "CC(N)=O": 2, "c-c(n)nc([nH])=O": 1, "CCOP(=O)([O-])O": 1, "cc(c)O": 1, "CCCC(C)N": 2, "CCC(=O)[O-]": 1, "CC(O)C(O)CO": 1, "cn(c)CC(C)O": 1, "CCCC(=O)[O-]": 1, "CC(C)NC(C)=O": 2, "c-c(c)cc(c)c": 1, "ccc(-c(n)n)c([nH])=O": 1, "CCC(=O)NC": 1, "cc([nH])=O": 1, "cnc(=O)[nH]c": 1, "ccc(O)cc": 1, "ccc(cc)c(c)n": 1, "ccc(c(c)c)n(c)C": 1, "CC(O)C(O)C(C)O": 1, "cccc(c)O": 1, "cnc(-c(c)c)n(c)C": 1, "nc([nH])=O": 1, "CC(O)C(O)Cn": 1, "CC(O)COP": 1, "COP(=O)([O-])OC": 1, "CC(C)OP(=O)([O-])O": 1, "c-c(c)c(=O)[nH]c": 1, "CC(OP)C(N)=O": 1, "cccc(c)c": 1, "CC(=O)[O-]": 6}, "C00877": {"cn(c)C(OC)C(C)O": 1, "O=P([O-])(O)O": 4, "CNC(=O)C(C)O": 1, "CCCNC": 1, "CC(O)C(O)C(n)O": 1, "cc(n)ncn": 1, "CC(C)(C)C": 2, "cnc(N)c(c)n": 1, "C=CC": 1, "NCCC(N)=O": 1, "cc(n)n(cn)C(C)O": 1, "O=P([O-])([O-])O": 3, "CC(N)=O": 2, "cncnc": 1, "cc(N)ncn": 1, "CC(C)OC(C)n": 1, "CC(O)C(C)(C)CO": 1, "cnc(c(n)N)c(n)n": 1, "CC=CC": 1, "CC=CC(=O)S": 1, "CC(O)C(OP)C(C)O": 1, "C=CC(=O)SC": 1, "O=P([O-])(O)OP(=O)([O-])O": 1, "CC(=O)S": 1, "CCC(=O)NC": 1, "CC(C)(C)COP": 1, "CNCCS": 1, "CC(C)O": 2, "CC(O)COP": 1, "CCOP(=O)([O-])O": 2, "cc(c)ncn": 1, "COC(CO)C(C)O": 1, "CCNC(C)=O": 2, "CSCCN": 1, "CC(C)(C)C(O)C(N)=O": 1, "cnc(c(c)n)n(c)C": 1, "CC(C)OP(=O)([O-])[O-]": 1, "cc(n)N": 1, "CC(=O)SCC": 1, "COP(=O)([O-])[O-]": 1, "COP(=O)([O-])OP": 2, "cncn(c)C": 1}, "C02595": {"cccc(C)s": 1, "ccccs": 1, "ccsc(c)C": 1, "cCC(=O)[O-]": 1, "CCc(cc)sc": 1, "cc(s)CC(=O)[O-]": 1, "CC(=O)[O-]": 2, "cccsc": 1}, "C80010": {"cc(Cl)c(Cl)c(c)Cl": 1, "ccc(Cl)cc": 1, "cc(Cl)cc(c)Cl": 2, "cc(c)Cl": 4, "ccc(Cl)c(c)Cl": 2}, "C80011": {"cc(Cl)cc(c)Cl": 2, "cc(c)Cl": 4, "ccc(Cl)c(c)Cl": 4}, "C80012": {"cc(Cl)c(Cl)c(c)Cl": 3, "cc(Cl)cc(c)Cl": 1, "cc(c)Cl": 5, "ccc(Cl)c(c)Cl": 2}, "C80013": {"cc(Cl)c(Cl)c(c)Cl": 6, "cc(c)Cl": 6}, "C80014": {"cc(c)Cl": 1, "cc(c)C(=O)[O-]": 1, "ccc(Cl)cc": 1, "Cc(c)ccc": 1, "cccc(c)Cl": 1, "cC(=O)[O-]": 2, "ccccc": 1, "ccc(cc)C(=O)[O-]": 1, "Cc(c)cc(c)Cl": 1}, "C80015": {"Cc(c)c(Cl)c(c)Cl": 1, "cc(c)C(=O)[O-]": 1, "ccc(C(=O)[O-])c(c)Cl": 1, "Cc(c)ccc": 1, "cccc(c)Cl": 1, "cC(=O)[O-]": 2, "ccccc": 1, "cc(c)Cl": 2, "ccc(Cl)c(c)Cl": 1}, "C00975": {"CC(=O)C(=O)[O-]": 1, "CC(C)=O": 1, "CC(O)C(=O)C(=O)[O-]": 1, "CC(O)C(=O)[O-]": 1, "CC(C)O": 1, "CC(=O)[O-]": 4, "CC(=O)C(O)C(=O)[O-]": 1}, "C06219": {"COC(OC)C(C)O": 2, "CC(O)O": 1, "CC(O)C(O)C(O)O": 3, "COC(O)C(C)O": 1, "CC(C)O": 7, "COC(CO)C(C)O": 3, "COC(C(C)O)C(C)O": 2, "CCO": 3, "CC(O)CO": 3, "CC(O)C(O)C(C)O": 4, "CC(C)OC(C)O": 5}, "C00408": {"CC(C)[NH2+]CC": 1, "CC([NH2+])C(=O)[O-]": 1, "CCC[NH2+]C": 1, "CCC([NH2+]C)C(=O)[O-]": 1, "CCCC[NH2+]": 1, "CC(=O)[O-]": 2, "CCCCC": 1, "CC([NH2+])CCC": 1}, "C07756": {"CC(C)[NH3+]": 1, "C=C(C)CSC": 1, "CN1CC([NH3+])C1SC": 1, "CC(N)=O": 1, "CN(C)C(C(=O)[O-])=C(C)C": 1, "CCOC(C)=O": 1, "CCSC(C)N": 1, "COC(C)=O": 1, "CC(N)=C(CO)CS": 1, "CC(=C)N1C(=O)CC1S": 1, "CN1CC([NH3+])C1=O": 1, "CC(=O)O": 2, "[NH3+]C1C(=O)NC1S": 1, "CC(=O)[O-]": 2, "C=C(N)C(=O)[O-]": 1, "COCC(=C)C": 1}, "C03373": {"cn(c)C(OC)C(C)O": 1, "O=P([O-])([O-])O": 3, "CC(O)COP": 1, "cn(C)c(N)c[nH+]": 1, "CCOP(=O)([O-])[O-]": 1, "CC(O)C(O)C(C)O": 1, "c[nH+]cn(c)C": 1, "COC(CO)C(C)O": 1, "CC(C)O": 2, "cc[nH+]cn": 1, "COP(=O)([O-])[O-]": 1, "CC(O)C(O)C(n)O": 1, "cc(N)n(c[nH+])C(C)O": 1, "c[nH+]cc(N)n": 1, "cc(N)n": 1, "CC(C)OC(C)n": 1}, "C01157": {"CC(C)[NH2+]CC": 1, "CC([NH2+])C(=O)[O-]": 1, "CCC([NH2+]C)C(=O)[O-]": 1, "CCC(O)C[NH2+]": 1, "CC([NH2+])CC(C)O": 1, "CC(C)O": 1, "CC(=O)[O-]": 2, "C[NH2+]CC(C)O": 1}, "C00407": {"CC(C)[NH3+]": 1, "CC([NH3+])C(C)CC": 1, "CC(C)C([NH3+])C(=O)[O-]": 1, "CC([NH3+])C(=O)[O-]": 1, "CC(=O)[O-]": 2, "CC(C)C": 1, "CCC(C)C": 1, "CCC": 1}, "C01412": {"CCCC": 1, "CCCC=O": 1, "CCC=O": 1, "CC=O": 1, "CCC": 1}, "C00588": {"C[N+](C)(C)CCO": 1, "CCOP(=O)([O-])[O-]": 1, "CC[N+](C)(C)C": 1, "COP(=O)([O-])[O-]": 1, "[N+]CCOP": 1, "C[N+](C)(C)C": 3, "O=P([O-])([O-])O": 3}, "C00583": {"CCO": 1, "CC(O)CO": 2, "CC(C)O": 2}, "C00580": {"S": 1, "CSC": 2}, "C00581": {"CCNC(N)=[NH2+]": 1, "NC(N)=[NH2+]": 2, "CNC(N)=[NH2+]": 1, "CC(=O)[O-]": 2, "CNCC(=O)[O-]": 1, "NCC(=O)[O-]": 1}, "C02571": {"COC(C)=O": 1, "CC(O)C[N+](C)(C)C": 1, "CC[N+](C)(C)C": 1, "CCC(=O)[O-]": 1, "C[N+](C)(C)C": 3, "CCC(C[N+])OC": 1, "CC(=O)O": 2, "CC(=O)[O-]": 2, "CC(O)CC(=O)[O-]": 1, "CC(=O)OC(C)C": 1}, "C00577": {"CC=O": 1, "O=CC(O)CO": 1, "CCO": 1, "CC(O)CO": 1, "CC(O)C=O": 1, "CC(C)O": 1}, "C00575": {"cc(n)n(cn)C(C)O": 1, "CC(O)C(OP)C(C)O": 1, "cn(c)C(OC)C(C)O": 1, "O=P([O-])(O)O": 2, "CC(O)COP": 1, "COP(=O)([O-])OC": 1, "CC(C)OP(=O)([O-])O": 1, "cc(n)ncn": 1, "CC(C)O": 1, "COC(CO)C(C)O": 1, "CC(O)C(O)C(n)O": 1, "cc(n)N": 1, "cc(N)ncn": 1, "cnc(c(c)n)n(c)C": 1, "cnc(N)c(c)n": 1, "cnc(c(n)N)c(n)n": 1, "CCOP(=O)([O-])O": 1, "cncnc": 1, "cc(c)ncn": 1, "CC(C)OC(C)n": 1, "cncn(c)C": 1}, "C19248": {"ClC(Cl)(Cl)C(Cl)(Cl)Cl": 2, "CC(Cl)(Cl)Cl": 6}, "C00279": {"CC(O)C(O)CO": 1, "O=P([O-])([O-])O": 3, "CC(O)COP": 1, "CCOP(=O)([O-])[O-]": 1, "CC=O": 1, "CC(O)C(O)C=O": 1, "COP(=O)([O-])[O-]": 1, "CC(O)C=O": 1, "CC(C)O": 2}, "C18246": {"C": 1, "CC(Cl)(Cl)Cl": 4}, "C00570": {"cn(c)C(OC)C(C)O": 1, "O=P([O-])(O)O": 4, "CC(C)O": 2, "CC[NH3+]": 1, "CC(O)C(O)C(n)O": 1, "nc(n)=O": 1, "[NH3+]CCO": 1, "cccn(c)C": 1, "ccn(c(n)=O)C(C)O": 1, "CCOP(=O)([O-])O": 2, "nc(N)ccn": 1, "O=P([O-])(O)OP(=O)([O-])O": 1, "CC(O)C(O)C(C)O": 1, "CC(C)OC(C)n": 1, "cc(N)nc(n)=O": 1, "COC(CO)C(C)O": 1, "CC(O)COP": 1, "cc(n)N": 1, "ccc(N)nc": 1, "COP(=O)([O-])OP": 2, "cnc(=O)n(c)C": 1, "[NH3+]CCOP": 1}, "C18248": {"C": 1, "CCCl": 2}, "C00275": {"COC(CO)C(C)O": 1, "CC(O)O": 1, "CC(O)COP": 1, "CC(O)C(O)C(O)O": 1, "CCOP(=O)([O-])[O-]": 1, "COC(O)C(C)O": 1, "CC(C)O": 3, "COP(=O)([O-])[O-]": 1, "CC(O)C(O)C(C)O": 2, "CC(C)OC(C)O": 1, "O=P([O-])([O-])O": 3}, "C00905": {"CC(O)C(O)C(C)O": 1, "CC(C)(O)O": 1, "CC(C)O": 2, "CC(C)OC(C)(C)O": 1, "CCO": 1, "CC(O)C(=O)[O-]": 1, "COC(O)(CO)C(C)O": 1, "CC(=O)[O-]": 2, "CC(O)(O)CO": 1, "CC(O)C(O)C(C)(O)O": 1, "COC(C(=O)[O-])C(C)O": 1}, "C00270": {"CC(=O)NC(C)C": 1, "CC(O)C(O)CO": 1, "CC(=O)[O-]": 2, "CC(O)(O)CC(C)O": 1, "CC(N)=O": 2, "CCC(O)C(C)N": 1, "CC(O)C(O)C(C)O": 1, "CC(C)(O)O": 1, "CCO": 1, "CC(O)(O)C(=O)[O-]": 1, "CNC(C)=O": 1, "CC(O)CO": 1, "CNC(C(C)O)C(C)O": 1, "CC(C)O": 3, "COC(C(C)N)C(C)O": 1, "CC(C)(O)OC(C)C": 1, "CCC(O)(OC)C(=O)[O-]": 1}, "C00579": {"CCC(N)=O": 1, "CCCS": 1, "CC(N)=O": 2, "CCCC(N)=O": 1, "CCCC(C)S": 1, "CC(C)S": 1, "CCS": 1, "CCC(S)CC": 1, "CC(S)CCS": 1, "CCCCC": 2}, "C00273": {"CC(C)=O": 2, "CC(O)C(O)C(C)=O": 2, "CC(O)C(=O)CO": 2, "CCO": 2, "CC(C)O": 2, "CC(=O)CO": 2}, "C03981": {"CC(=O)C(=O)[O-]": 1, "CC(C)=O": 1, "CCC(=O)C(=O)[O-]": 1, "CCC(=O)[O-]": 1, "CC(=O)CC(=O)[O-]": 1, "CC(=O)[O-]": 4}, "C00476": {"CC(O)C(O)CO": 1, "CC(O)O": 1, "COC(O)C(C)O": 1, "CC(O)C(O)C(C)O": 1, "CC(O)C(O)C(O)O": 1, "CC(C)O": 3, "COCC(C)O": 1, "CCOC(C)O": 1}, "C00474": {"CCO": 2, "CC(O)CO": 2, "CC(O)C(O)CO": 2, "CC(O)C(O)C(C)O": 1, "CC(C)O": 3}, "C00475": {"CC(C)OC(C)n": 1, "cn(c)C(OC)C(C)O": 1, "nc(n)=O": 1, "nc(N)ccn": 1, "CC(C)O": 2, "COC(CO)C(C)O": 1, "cccn(c)C": 1, "cc(n)N": 1, "ccc(N)nc": 1, "CCO": 1, "CC(O)CO": 1, "CC(O)C(O)C(n)O": 1, "CC(O)C(O)C(C)O": 1, "cnc(=O)n(c)C": 1, "ccn(c(n)=O)C(C)O": 1, "cc(N)nc(n)=O": 1}, "C00473": {"C=C(C)CCC": 1, "C=CC(=C(C)C)C(C)(C)C": 1, "C=C(C)C": 1, "CC(=C)C(C)(C)CC": 1, "CC=CC(=C)C": 3, "CC(C)(C)C": 2, "CC=C(C)C=C": 1, "C=CCO": 1, "CC(C)=CCO": 1, "CCO": 1, "C=CC(C)=CC": 1, "CCCCC": 1, "CC(C)=CC=C": 1, "CC(C)=C(C)CC": 1, "CC(C)(C)CCC": 1, "CC=CC=C": 1, "CC(=C)C": 2}, "C00296": {"CC(C)(O)CC(C)O": 2, "CC(=O)[O-]": 2, "CCC(O)C(C)O": 2, "CC(C)(O)C(=O)[O-]": 1, "CC(C)O": 3, "CC(O)C(O)C(C)O": 1, "CC(C)(C)O": 1, "CCC(O)(CC)C(=O)[O-]": 1}, "C00294": {"cc(n)n(cn)C(C)O": 1, "COC(CO)C(C)O": 1, "cnc(c(c)n)n(c)C": 1, "CC(O)C(O)C(C)O": 1, "cn(c)C(OC)C(C)O": 1, "CC(O)C(O)C(n)O": 1, "c[nH]c(=O)c(c)n": 1, "cc(n)nc[nH]": 1, "CCO": 1, "CC(O)CO": 1, "cc([nH])=O": 1, "cnc[nH]c": 1, "CC(C)O": 2, "cnc(c([nH])=O)c(n)n": 1, "cc(c)ncn": 1, "cc(=O)[nH]cn": 1, "CC(C)OC(C)n": 1, "cncn(c)C": 1}, "C00295": {"c[nH]c(=O)[nH]c": 1, "Cc([nH])cc([nH])=O": 1, "cc(=O)[nH]c([nH])=O": 1, "ccc([nH]c)C(=O)[O-]": 1, "cc([nH])=O": 1, "Cc(c)[nH]c([nH])=O": 1, "cC(=O)[O-]": 2, "[nH]c([nH])=O": 1, "cc([nH])C(=O)[O-]": 1, "ccc(=O)[nH]c": 1}, "C00357": {"CC(=O)NC(C)C": 1, "COC(CO)C(C)O": 1, "CC(O)O": 1, "CC(O)COP": 1, "CC(N)=O": 2, "CCOP(=O)([O-])[O-]": 1, "COC(O)C(C)N": 1, "CNC(C(C)O)C(O)O": 1, "CC(C)O": 2, "CNC(C)=O": 1, "COP(=O)([O-])[O-]": 1, "CC(O)C(O)C(C)O": 1, "CC(N)C(O)C(C)O": 1, "CC(C)OC(C)O": 1, "O=P([O-])([O-])O": 3}, "C00354": {"COC(CO)C(C)O": 1, "O=P([O-])([O-])O": 6, "CC(O)COP": 1, "CCOP(=O)([O-])[O-]": 2, "CC(O)(O)COP": 1, "CC(C)(O)O": 1, "CC(C)O": 2, "CC(C)OC(C)(C)O": 1, "COP(=O)([O-])[O-]": 2, "CC(O)C(O)C(C)O": 1, "CC(O)C(O)C(C)(O)O": 1, "COC(O)(CO)C(C)O": 1}, "C00352": {"CC(C)[NH3+]": 1, "COC(CO)C(C)O": 1, "CC(O)C([NH3+])C(O)O": 1, "CC(O)COP": 1, "CC([NH3+])C(O)C(C)O": 1, "CCOP(=O)([O-])[O-]": 1, "COC(O)C(C)[NH3+]": 1, "CC(C)O": 2, "CC(O)O": 1, "CC(O)C(O)C(C)O": 1, "COP(=O)([O-])[O-]": 1, "CC(C)OC(C)O": 1, "O=P([O-])([O-])O": 3}, "C00299": {"nc([nH])=O": 1, "COC(CO)C(C)O": 1, "cc(=O)[nH]c(n)=O": 1, "CC(O)C(O)C(C)O": 1, "ccn(c([nH])=O)C(C)O": 1, "cn(c)C(OC)C(C)O": 1, "CC(O)C(O)C(n)O": 1, "ccc(=O)[nH]c": 1, "CCO": 1, "CC(O)CO": 1, "cccn(c)C": 1, "CC(C)O": 2, "c[nH]c(=O)n(c)C": 1, "cc([nH])=O": 1, "nccc([nH])=O": 1, "CC(C)OC(C)n": 1}, "C02782": {"CC(O)C(O)CO": 1, "CCC(O)C(C)O": 1, "CC(C)O": 3, "CCC(=O)[O-]": 1, "CCO": 1, "CC(O)CO": 1, "CC(O)C(O)C(C)O": 1, "CC(=O)[O-]": 2, "CC(O)CC(=O)[O-]": 1}, "C02780": {"CC(=O)C(O)C(C)O": 1, "CC(C)=O": 2, "CC(O)C(O)C(C)=O": 1, "CC(O)C(=O)CO": 1, "CC(O)C(=O)C(=O)[O-]": 1, "CCO": 1, "CC(C)O": 2, "CC(=O)[O-]": 2, "CC(=O)C(=O)[O-]": 1, "CC(=O)CO": 1}, "C03652": {"CC(C)(O)C(=O)[O-]": 1, "CC(C)C(=O)[O-]": 1, "CC(C)(O)C(C)C(=O)[O-]": 1, "CC(C)(C)O": 2, "CC(=O)[O-]": 4, "CC(C)C": 1, "CC(C)C(C)(O)C(=O)[O-]": 1}, "C03656": {"CC(C)=O": 1, "CC(C)[NH3+]": 2, "CCC(=O)CC": 1, "CCC(=O)[O-]": 1, "CCC(C)[NH3+]": 1, "CC(=O)CC(=O)[O-]": 1, "CC(=O)[O-]": 2, "CC(=O)CC(C)[NH3+]": 1}, "C05979": {"CCO": 1, "CCCO": 2, "CCC": 1}, "C05598": {"cc(c)CC(N)=O": 1, "CCNC(C)=O": 1, "CCc(cc)cc": 1, "CC(N)=O": 1, "cCC(=O)NC": 1, "cccc(c)C": 2, "CC(=O)[O-]": 2, "ccccc": 3, "CNCC(=O)[O-]": 1, "NCC(=O)[O-]": 1}, "C02271": {"C": 1, "ClCCl": 2}, "C01570": {"CC(C)[NH3+]": 1, "CCC([NH3+])C(=O)[O-]": 1, "CC([NH3+])CC(C)C": 1, "CC([NH3+])C(=O)[O-]": 1, "CC(=O)[O-]": 2, "CC(C)C": 2, "CCC(C)C": 1}, "C00756": {"CCCC": 1, "CCO": 1, "CCCCO": 1, "CCCCC": 4, "CCCO": 1, "CCC": 1}, "C07064": {"COC(CO)C(C)O": 2, "COC(C(C)O)C(C)O": 1, "CC(C)OC(C)O": 2, "CC(C)O": 4, "CC(C)(O)O": 1, "COC(OC)C(C)O": 1, "CC(C)OC(C)(C)O": 1, "CCO": 3, "CC(O)CO": 2, "CC(O)C(O)C(C)O": 2, "COC(O)(CO)C(C)O": 1, "CC(O)(O)CO": 1, "CC(O)C(O)C(C)(O)O": 1, "CC(O)C(O)C(O)O": 1}, "C02371": {"ccc(F)cc": 1, "cccc(c)F": 2, "Cc(c)ccc": 2, "cC(=O)[O-]": 2, "ccc(cc)C(=O)[O-]": 1, "cc(c)C(=O)[O-]": 1, "cc(c)F": 1}, "C02370": {"cc(c)Cl": 1, "cc(c)C(=O)[O-]": 1, "ccc(Cl)cc": 1, "Cc(c)ccc": 2, "cccc(c)Cl": 2, "cC(=O)[O-]": 2, "ccc(cc)C(=O)[O-]": 1}, "C04105": {"CCC(C=C)OC": 1, "CC=CC(=O)O": 1, "CCC(=O)[O-]": 1, "CC(=O)O": 1, "CC(=O)[O-]": 2, "CC(O)CC(=O)[O-]": 1, "C=CC(=O)OC": 1, "CC(=O)OC(C)C": 1, "CC=CC(C)O": 1}, "C05385": {"O=P([O-])([O-])O": 3, "COC(OP)C(C)O": 1, "CC(O)C(O)C(O)O": 1, "CC(C)O": 3, "CC(O)OP(=O)([O-])[O-]": 1, "COP(=O)([O-])[O-]": 1, "CC(O)C(=O)[O-]": 1, "CC(O)C(O)C(C)O": 2, "CC(=O)[O-]": 2, "CC(C)OC(C)O": 1, "COC(C(=O)[O-])C(C)O": 1}, "C00617": {"cn(c)C(OC)C(C)O": 1, "O=P([O-])(O)O": 4, "CC(O)C(O)C(C)O": 3, "ccn(c([nH])=O)C(C)O": 1, "CC(O)C(O)C(n)O": 1, "nccc([nH])=O": 1, "ccc(=O)[nH]c": 1, "cccn(c)C": 1, "CC(O)C(O)C(O)O": 1, "CCOP(=O)([O-])O": 1, "cc(=O)[nH]c(n)=O": 1, "O=P([O-])(O)OP(=O)([O-])O": 1, "cc([nH])=O": 1, "CC(C)O": 5, "c[nH]c(=O)n(c)C": 1, "CC(C)OC(C)n": 1, "COC(C(=O)[O-])C(C)O": 1, "nc([nH])=O": 1, "COC(CO)C(C)O": 1, "CC(O)COP": 1, "COC(OP)C(C)O": 1, "CC(O)OP(=O)([O-])O": 1, "COP(=O)([O-])OP": 2, "CC(O)C(=O)[O-]": 1, "CC(=O)[O-]": 2, "CC(C)OC(C)O": 1}, "C00121": {"COC(CO)C(C)O": 1, "CC(O)O": 1, "CC(O)C(O)C(O)O": 1, "COC(O)C(C)O": 1, "CC(O)C(O)C(C)O": 1, "CCO": 1, "CC(O)CO": 1, "CC(C)O": 2, "CC(C)OC(C)O": 1}, "C00122": {"CC(=O)[O-]": 4, "C=CC(=O)[O-]": 2, "CC=CC(=O)[O-]": 2}, "C00123": {"CC(C)[NH3+]": 1, "CCC([NH3+])C(=O)[O-]": 1, "CC([NH3+])CC(C)C": 1, "CC([NH3+])C(=O)[O-]": 1, "CC(=O)[O-]": 2, "CC(C)C": 2, "CCC(C)C": 1}, "C00124": {"COC(CO)C(C)O": 1, "CC(O)O": 1, "CC(O)C(O)C(O)O": 1, "COC(O)C(C)O": 1, "CC(O)C(O)C(C)O": 2, "CCO": 1, "CC(O)CO": 1, "CC(C)O": 3, "CC(C)OC(C)O": 1}, "C00127": {"CC(N)CSS": 2, "CC(C)[NH3+]": 2, "CNC(=O)C(C)N": 2, "CCCC(N)=O": 2, "CC(N)=O": 4, "CC(C)NC(C)=O": 2, "CCNC(C)=O": 2, "CNC(CS)C(N)=O": 2, "CCC(=O)NC": 2, "CCC([NH3+])C(=O)[O-]": 2, "CC(=O)[O-]": 8, "CC([NH3+])C(=O)[O-]": 2, "CCCC(C)[NH3+]": 2, "CCSSC": 2, "CNCC(=O)[O-]": 2, "NCC(=O)[O-]": 2}, "C19838": {"CC(C)[NH3+]": 1, "CC(C)O": 1, "CC(O)C([NH3+])C(=O)[O-]": 1, "CC(O)C(=O)[O-]": 1, "CC([NH3+])C(O)C(=O)[O-]": 1, "CC([NH3+])C(=O)[O-]": 1, "CC(=O)[O-]": 4}, "C00129": {"O=P([O-])(O)O": 5, "O=P([O-])(O)OP(=O)([O-])O": 1, "C=C(C)C": 2, "COP(=O)([O-])OP": 1, "CCOP(=O)([O-])O": 1, "C=C(C)CC": 1, "O=P([O-])(O)OP": 1, "C=C(C)CCO": 1, "CCCOP": 1}, "C14039": {"C": 1, "C=C(Cl)Cl": 3}, "C03150": {"ccc(c[n+])C(N)=O": 1, "COC(CO)C(C)O": 1, "cc(c)C(N)=O": 1, "cC(N)=O": 2, "CC(O)C(O)C([n+])O": 1, "CC(C)OC(C)[n+]": 1, "CC(O)C(O)C(C)O": 1, "cccc[n+]": 1, "CC(C)O": 2, "CCO": 1, "CC(O)CO": 1, "c[n+](c)C(OC)C(C)O": 1, "Cc(c)ccc": 1, "cc[n+](cc)C(C)O": 1, "Cc(c)c[n+](c)C": 1, "ccc[n+](c)C": 1}, "C06473": {"CC(=O)C(=O)[O-]": 1, "CC(=O)C(O)C(C)O": 1, "CC(O)C(O)CO": 1, "CC(C)=O": 1, "CC(C)O": 3, "CC(O)C(=O)C(=O)[O-]": 1, "CCO": 1, "CC(O)CO": 1, "CC(O)C(O)C(C)O": 1, "CC(=O)[O-]": 2}, "C00055": {"CC(C)OC(C)n": 1, "cn(c)C(OC)C(C)O": 1, "nc(n)=O": 1, "nc(N)ccn": 1, "CC(O)C(O)C(n)O": 1, "CCOP(=O)([O-])[O-]": 1, "CC(C)O": 2, "COC(CO)C(C)O": 1, "cccn(c)C": 1, "cc(n)N": 1, "ccc(N)nc": 1, "COP(=O)([O-])[O-]": 1, "O=P([O-])([O-])O": 3, "CC(O)C(O)C(C)O": 1, "cnc(=O)n(c)C": 1, "CC(O)COP": 1, "ccn(c(n)=O)C(C)O": 1, "cc(N)nc(n)=O": 1}, "C02652": {"CC(C)=O": 1, "CCC(=O)C(C)O": 1, "C=C(C)C(=O)[O-]": 1, "CCC(=CC)C(=O)[O-]": 1, "CC(O)C(O)C(C)=O": 1, "CC(O)C(O)C=C": 1, "CC(C)O": 2, "CC(=O)[O-]": 2, "CC(C)=CC(C)O": 1, "CC(=C)CC(C)=O": 1}, "C00725": {"CCC(CC)SS": 1, "CCCC(C)S": 1, "CCSSC": 1, "CSSC(C)C": 1, "CCC(=O)[O-]": 1, "CC(S)CCS": 1, "CC(=O)[O-]": 2, "CCCCC": 2, "CCCSS": 1, "CCCC(=O)[O-]": 1}, "C00199": {"CC(C)=O": 1, "CC(O)C(O)CO": 1, "O=P([O-])([O-])O": 3, "CC(O)COP": 1, "CC(=O)C(O)C(C)O": 1, "CCOP(=O)([O-])[O-]": 1, "CC(O)C(=O)CO": 1, "CCO": 1, "COP(=O)([O-])[O-]": 1, "CC(C)O": 2, "CC(=O)CO": 1}, "C00198": {"COC(CO)C(C)O": 1, "CC(O)C(O)C(=O)O": 1, "CC(O)C(O)C(C)O": 2, "COC(=O)C(C)O": 1, "CCO": 1, "CC(O)CO": 1, "CC(=O)O": 1, "CC(C)O": 3, "CC(=O)OC(C)C": 1}, "C00052": {"cn(c)C(OC)C(C)O": 1, "O=P([O-])(O)O": 4, "CC(C)O": 5, "ccn(c([nH])=O)C(C)O": 1, "CC(O)C(O)C(n)O": 1, "CCO": 1, "CC(O)CO": 1, "nccc([nH])=O": 1, "ccc(=O)[nH]c": 1, "cccn(c)C": 1, "CC(O)C(O)C(O)O": 1, "CCOP(=O)([O-])O": 1, "cc(=O)[nH]c(n)=O": 1, "O=P([O-])(O)OP(=O)([O-])O": 1, "cc([nH])=O": 1, "CC(O)C(O)C(C)O": 3, "c[nH]c(=O)n(c)C": 1, "CC(C)OC(C)n": 1, "nc([nH])=O": 1, "COC(CO)C(C)O": 2, "CC(O)COP": 1, "COC(OP)C(C)O": 1, "CC(O)OP(=O)([O-])O": 1, "COP(=O)([O-])OP": 2, "CC(C)OC(C)O": 1}, "C00197": {"O=P([O-])([O-])O": 3, "CC(O)COP": 1, "CCOP(=O)([O-])[O-]": 1, "O=C([O-])C(O)CO": 1, "COP(=O)([O-])[O-]": 1, "CC(O)C(=O)[O-]": 1, "CC(C)O": 1, "CC(=O)[O-]": 2}, "C02305": {"NC(N)=[NH2+]": 1, "CN(C)C(=[NH2+])NP": 1, "NP(=O)([O-])[O-]": 3, "CN(C)CC(=O)[O-]": 1, "CCN(C)C(N)=[NH2+]": 1, "CNP(=O)([O-])[O-]": 1, "CC(=O)[O-]": 2, "CN(C)C": 1, "NC(=[NH2+])NP(=O)([O-])[O-]": 1, "NCC(=O)[O-]": 1}, "C00191": {"CC(O)O": 1, "COC(O)C(C)O": 1, "CC(O)C(O)C(C)O": 2, "CC(O)C(O)C(O)O": 1, "CC(O)C(=O)[O-]": 1, "CC(C)O": 3, "CC(=O)[O-]": 2, "CC(C)OC(C)O": 1, "COC(C(=O)[O-])C(C)O": 1}, "C00190": {"cn(c)C(OC)C(C)O": 1, "O=P([O-])(O)O": 4, "CC(O)C(O)C(C)O": 2, "ccn(c([nH])=O)C(C)O": 1, "CC(O)C(O)C(n)O": 1, "nccc([nH])=O": 1, "ccc(=O)[nH]c": 1, "cccn(c)C": 1, "CC(O)C(O)C(O)O": 1, "CCOP(=O)([O-])O": 1, "COCC(C)O": 1, "CC(O)C(O)CO": 1, "cc(=O)[nH]c(n)=O": 1, "O=P([O-])(O)OP(=O)([O-])O": 1, "cc([nH])=O": 1, "CC(C)O": 5, "c[nH]c(=O)n(c)C": 1, "CC(C)OC(C)n": 1, "nc([nH])=O": 1, "COC(CO)C(C)O": 1, "CC(O)COP": 1, "COC(OP)C(C)O": 1, "CC(O)OP(=O)([O-])O": 1, "COP(=O)([O-])OP": 2, "CCOC(C)O": 1}, "C80058": {"cn(c)C(OC)C(C)O": 1, "O=P([O-])(O)O": 4, "CC(=C)CC=C": 1, "CC(O)C(O)C(C)O": 2, "cncnc": 1, "CC(O)C(O)C(n)O": 1, "cnc(c(c)n)n(c)C": 1, "cnc(N)c(c)n": 1, "CCC(=CN)C(C)=O": 1, "C=C(C)C(C)=O": 1, "cc(N)ncn": 1, "CCOP(=O)([O-])O": 2, "cnc(c(n)N)c(n)n": 1, "CCC=CN": 1, "cc(n)n(cn)C(C)O": 1, "O=P([O-])(O)OP(=O)([O-])O": 1, "CC(O)C(O)C(N)O": 1, "COC(CO)C(C)O": 2, "CN(C)C(OC)C(C)O": 1, "cc(n)ncn": 1, "CC(C)O": 4, "CC(C)OC(C)n": 1, "cc(c)ncn": 1, "CC(C)=O": 2, "CN(C)C=CC": 1, "CC(O)COP": 2, "cc(n)N": 1, "COP(=O)([O-])OP": 2, "C=CN(C=C)C(C)O": 1, "CC(C)=CN(C)C": 1, "cncn(c)C": 1, "CC(C)OC(C)N": 1}, "C80054": {"CCCC": 1, "CCCCl": 1, "CCCCCl": 1, "CCCCC": 1, "CCC": 1, "CCCl": 1}, "C80055": {"[N+]": 1, "C[N+](C)(C)[O-]": 4}, "C80057": {"cn(c)C(OC)C(C)O": 1, "O=P([O-])(O)O": 4, "ccc(c[n+])C(C)=O": 1, "cncnc": 1, "CC(O)C(O)C(n)O": 1, "cnc(c(c)n)n(c)C": 1, "cnc(N)c(c)n": 1, "Cc(c)ccc": 1, "cc(n)n(cn)C(C)O": 1, "cc(c)C(C)=O": 1, "CC(C)OC(C)[n+]": 1, "cc(N)ncn": 1, "CCOP(=O)([O-])O": 2, "cnc(c(n)N)c(n)n": 1, "cccc[n+]": 1, "cncn(c)C": 1, "cC(C)=O": 2, "O=P([O-])(O)OP(=O)([O-])O": 1, "cc(n)ncn": 1, "CC(O)C(O)C(C)O": 2, "Cc(c)c[n+](c)C": 1, "CC(C)OC(C)n": 1, "ccc[n+](c)C": 1, "cc(c)ncn": 1, "COC(CO)C(C)O": 2, "CC(O)COP": 2, "CC(O)C(O)C([n+])O": 1, "CC(C)O": 4, "cc(n)N": 1, "COP(=O)([O-])OP": 2, "c[n+](c)C(OC)C(C)O": 1, "cc[n+](cc)C(C)O": 1}, "C80050": {"CCCC": 2, "CCC": 2}, "C00399": {"CC(C)=O": 2, "CC(C)=CC=C": 1, "CC(=C)C(C)C(C)=O": 1, "CC=C(C(C)=O)C(C)C": 1, "CCCC=C": 1, "CCCC(=C)C": 1, "CC(=C)OC": 2, "CC(=O)C(OC)=C(C)O": 1, "CC(C)C(=O)C(=C)O": 1, "C=C(C)C": 3, "COC": 2, "C=CC=C(C)C": 1, "C=C(C)C(=O)C(=C)O": 1, "CCC=C(C)C": 1, "CC(O)=C(OC)C(C)=O": 1, "CC(C)C": 1, "CC=C(C)CC": 1, "CC=C(C)C": 1}, "C80052": {"CCC(C)Cl": 2, "CC(C)Cl": 2, "CCC": 1}, "C80053": {"CCCC": 2, "CCCCC": 1, "CCC": 2}, "C01112": {"CC(O)C(O)CO": 1, "O=P([O-])([O-])O": 3, "CC(O)COP": 1, "CCOP(=O)([O-])[O-]": 1, "CC(O)C(O)C(C)O": 1, "CC=O": 1, "CC(O)C(O)C=O": 1, "COP(=O)([O-])[O-]": 1, "CC(O)C=O": 1, "CC(C)O": 3}, "C01113": {"COC(CO)C(C)O": 1, "CC(O)O": 1, "CC(O)COP": 1, "CC(O)C(O)C(O)O": 1, "CCOP(=O)([O-])[O-]": 1, "COC(O)C(C)O": 1, "CC(C)O": 3, "COP(=O)([O-])[O-]": 1, "CC(O)C(O)C(C)O": 2, "CC(C)OC(C)O": 1, "O=P([O-])([O-])O": 3}, "C19536": {"CC(Cl)Cl": 2, "ClCC(Cl)Cl": 2, "CCCl": 1}, "C02480": {"CC(=O)[O-]": 4, "CC=CC=C": 2, "C=CC(=O)[O-]": 2, "CC=CC(=O)[O-]": 2}, "C02954": {"CC(C)[NH3+]": 1, "CC(C)(C)S": 2, "CC(N)=O": 1, "CN(C)C(C(=O)[O-])C(C)(C)S": 1, "CN1CC([NH3+])C1=O": 1, "CC(N)C(C)(C)SC": 1, "CC(C)N1C(=O)CC1S": 1, "CC(N)SC(C)(C)C": 1, "[NH3+]C1C(=O)NC1S": 1, "CC(N)C(=O)[O-]": 1, "CC(=O)[O-]": 2, "CSC1C([NH3+])CN1C": 1}, "C02953": {"CCNc(c)[nH]": 1, "cc(=O)nc(N)[nH]": 1, "cc(c)N=C(C)C": 1, "cnc(=O)c(c)N": 1, "cc(n)=O": 1, "C=Nc(c(N)[nH])c(n)=O": 1, "nc(N)[nH]": 1, "cnc(N)[nH]c": 1, "cNCC(C)=N": 1, "c[nH]c(NC)c(c)N": 1, "CC(O)C(C)O": 1, "cc(N)[nH]c(n)N": 1, "cN=C(CN)C(C)O": 1, "CC(C)O": 3, "CC(=N)C(O)C(C)O": 1}, "C01213": {"cn(c)C(OC)C(C)O": 1, "O=P([O-])(O)O": 4, "CNC(=O)C(C)O": 1, "CC(C)C(=O)[O-]": 1, "CCCNC": 1, "CC(O)C(O)C(n)O": 1, "CC(C)C(=O)SC": 1, "CC(C(=O)[O-])C(=O)S": 1, "CC(C)(C)C": 2, "cnc(N)c(c)n": 1, "NCCC(N)=O": 1, "cc(n)n(cn)C(C)O": 1, "O=P([O-])([O-])O": 3, "cc(n)ncn": 1, "CC(N)=O": 2, "cncnc": 1, "cc(N)ncn": 1, "CC(O)C(C)(C)CO": 1, "cnc(c(n)N)c(n)n": 1, "CCOP(=O)([O-])O": 2, "CC(O)C(OP)C(C)O": 1, "O=P([O-])(O)OP(=O)([O-])O": 1, "CC(=O)S": 1, "CCC(=O)NC": 1, "CC(C)(C)COP": 1, "CCSC(C)=O": 1, "CC(C)O": 2, "CC(O)COP": 1, "CC(C)C": 1, "CC(C)OC(C)n": 1, "cc(c)ncn": 1, "COC(CO)C(C)O": 1, "CCNC(C)=O": 2, "CSCCN": 1, "CC(C)(C)C(O)C(N)=O": 1, "cnc(c(c)n)n(c)C": 1, "CC(C)OP(=O)([O-])[O-]": 1, "cc(n)N": 1, "COP(=O)([O-])[O-]": 1, "COP(=O)([O-])OP": 2, "CC(=O)[O-]": 2, "cncn(c)C": 1, "CNCCS": 1}, "C05665": {"CCC=O": 1, "CC[NH3+]": 1, "CCC[NH3+]": 1, "[NH3+]CCC=O": 1, "CC=O": 1}, "C06156": {"CC(C)[NH3+]": 1, "COC(CO)C(C)O": 1, "CC(O)C([NH3+])C(O)O": 1, "CC([NH3+])C(O)C(C)O": 1, "CC(C)O": 2, "CC(O)OP(=O)([O-])[O-]": 1, "COC(OP)C(C)[NH3+]": 1, "CCO": 1, "CC(O)CO": 1, "CC(O)C(O)C(C)O": 1, "COP(=O)([O-])[O-]": 1, "CC(C)OC(C)O": 1, "O=P([O-])([O-])O": 3}, "C06159": {"CC(=O)C(=O)[O-]": 1, "CC(C)=O": 1, "CCC(=O)C(=O)[O-]": 1, "CCC(O)C(C)O": 1, "CC(=O)CC(C)O": 1, "CC(O)C(C)O": 1, "CC(C)O": 3, "CC(=O)[O-]": 2}, "C80016": {"Cc(c)c(Cl)cc": 1, "cc(c)C(=O)[O-]": 1, "ccc(Cl)cc": 1, "ccc(C(=O)[O-])c(c)Cl": 1, "cccc(c)Cl": 2, "cC(=O)[O-]": 2, "cc(c)Cl": 2, "Cc(c)cc(c)Cl": 1}, "C01732": {"C=CC(=O)[O-]": 1, "C=C(C)C(=O)[O-]": 1, "CC(C)=CC(=O)[O-]": 1, "CC(=O)[O-]": 4, "CC=C(C)C(=O)[O-]": 1, "CC(=C)C": 1}, "C06019": {"CC(C)=O": 1, "CC(O)C(O)CO": 1, "O=P([O-])([O-])O": 3, "CC(O)COP": 1, "CC(=O)C(O)C(C)O": 1, "CCOP(=O)([O-])[O-]": 1, "CC(=O)C(O)CO": 1, "CCO": 1, "CC(O)CO": 1, "CC(C)O": 3, "COP(=O)([O-])[O-]": 1, "CC(O)C(=O)C(C)O": 1}, "C05269": {"cn(c)C(OC)C(C)O": 1, "O=P([O-])(O)O": 4, "CNC(=O)C(C)O": 1, "CCC(=O)SC": 1, "CCCNC": 1, "CC(=O)CC(=O)S": 1, "cc(n)ncn": 1, "CC(C)(C)C": 2, "cnc(N)c(c)n": 1, "NCCC(N)=O": 1, "CCC": 1, "cc(n)n(cn)C(C)O": 1, "O=P([O-])([O-])O": 3, "CC(N)=O": 2, "CCC(=O)CC": 1, "cncnc": 1, "cc(N)ncn": 1, "CC(O)C(C)(C)CO": 1, "cnc(c(n)N)c(n)n": 1, "CCOP(=O)([O-])O": 2, "CC(O)C(O)C(n)O": 1, "CC(O)C(OP)C(C)O": 1, "CCCC(C)=O": 1, "O=P([O-])(O)OP(=O)([O-])O": 1, "CC(=O)S": 1, "CCC(=O)NC": 1, "CCCC": 1, "CC(C)(C)COP": 1, "CCSC(C)=O": 1, "CC(C)O": 2, "CC(O)COP": 1, "CC(C)OC(C)n": 1, "cc(c)ncn": 1, "CC(C)=O": 1, "COC(CO)C(C)O": 1, "CCNC(C)=O": 2, "CSCCN": 1, "CC(C)(C)C(O)C(N)=O": 1, "cnc(c(c)n)n(c)C": 1, "CC(C)OP(=O)([O-])[O-]": 1, "cc(n)N": 1, "COP(=O)([O-])[O-]": 1, "COP(=O)([O-])OP": 2, "cncn(c)C": 1, "CNCCS": 1}}