PC-Compound ::= { id { id cid 26944 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39 }, element { co, o, o, o, o, n, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 1, value 2 }, { aid 2, value -1 }, { aid 3, value -1 } } }, bonds { aid1 { 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 12, 13, 13, 13, 13, 14, 14, 15, 15, 16, 17, 18, 19, 22, 23 }, aid2 { 20, 21, 20, 21, 16, 22, 30, 17, 23, 31, 14, 34, 35, 15, 36, 37, 19, 23, 18, 22, 14, 16, 24, 25, 15, 17, 26, 27, 20, 29, 21, 28, 18, 19, 32, 33, 38, 39 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single } }, stereo { tetrahedral { center 14, above 8, top 12, bottom 20, below 29, parity any, type tetrahedral }, tetrahedral { center 15, above 9, top 13, bottom 21, below 28, parity any, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39 }, conformers { { x { { 79575, 10, -4 }, { 70064, 10, -4 }, { 87006, 10, -4 }, { 64712, 10, -4 }, { 98596, 10, -4 }, { 2809, 10, -3 }, { 119845, 10, -4 }, { 51043, 10, -4 }, { 101869, 10, -4 }, { 135672, 10, -4 }, { 2309, 10, -3 }, { 45691, 10, -4 }, { 113459, 10, -4 }, { 53122, 10, -4 }, { 103948, 10, -4 }, { 3618, 10, -3 }, { 12089, 10, -3 }, { 3309, 10, -3 }, { 130672, 10, -4 }, { 62633, 10, -4 }, { 96517, 10, -4 }, { 2, 10, 0 }, { 128981, 10, -4 }, { 4278, 10, -3 }, { 50577, 10, -4 }, { 110548, 10, -4 }, { 118345, 10, -4 }, { 95864, 10, -4 }, { 45038, 10, -4 }, { 2809, 10, -3 }, { 114476, 10, -4 }, { 36734, 10, -4 }, { 133194, 10, -4 }, { 55651, 10, -4 }, { 45147, 10, -4 }, { 95973, 10, -4 }, { 106477, 10, -4 }, { 14103, 10, -4 }, { 13027, 10, -3 } }, y { { -5858, 10, -4 }, { -2768, 10, -4 }, { 833, 10, -4 }, { -19241, 10, -4 }, { -12038, 10, -4 }, { -15848, 10, -4 }, { 17981, 10, -4 }, { 3412, 10, -4 }, { 14216, 10, -4 }, { 14617, 10, -4 }, { -46, 10, -3 }, { -1306, 10, -3 }, { 1344, 10, -4 }, { -6369, 10, -4 }, { 4434, 10, -4 }, { -997, 10, -3 }, { 8035, 10, -4 }, { -46, 10, -3 }, { 5956, 10, -4 }, { -9459, 10, -4 }, { -2257, 10, -4 }, { -997, 10, -3 }, { 22048, 10, -4 }, { -18535, 10, -4 }, { -16878, 10, -4 }, { -413, 10, -3 }, { -2473, 10, -4 }, { 7061, 10, -4 }, { -3742, 10, -4 }, { -22048, 10, -4 }, { 21081, 10, -4 }, { 4556, 10, -4 }, { 292, 10, -4 }, { 7561, 10, -4 }, { 5328, 10, -4 }, { 16132, 10, -4 }, { 18364, 10, -4 }, { -11886, 10, -4 }, { 28113, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, wavy, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 10, 10, 11, 11, 14, 15, 16, 17 }, aid2 { 16, 22, 17, 23, 19, 23, 18, 22, 29, 28, 18, 19 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 145, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 4 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371E073B800000000100000000000000000000162C00000000000 00000000000001E000001E00100000000828C196042D9816C99000A80114F76C0000802DB112A0 015181B8700882681240D9019400000C9002404020BC1102000000000000000000000000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "cobaltous;2-amino-3-(1H-imidazol-5-yl)propanoate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2-amino-3-(1H-imidazol-5-yl)propanoate;cobalt(2+)" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2-amino-3-(1H-imidazol-5-yl)propanoate;cobalt(2+)" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2-azanyl-3-(1H-imidazol-5-yl)propanoate;cobalt(2+)" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "cobaltous;2-amino-3-(1H-imidazol-5-yl)propionate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/2C6H9N3O2.Co/c2*7-5(6(10)11)1-4-2-8-3-9-4;/h2*2-3,5 H,1,7H2,(H,8,9)(H,10,11);/q;;+2/p-2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "ZHFKPNWWDXTOHY-UHFFFAOYSA-L" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 367056498, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C12H16CoN6O4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 367226435, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "C1=C(NC=N1)CC(C(=O)[O-])N.C1=C(NC=N1)CC(C(=O)[O-])N.[Co+2]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "C1=C(NC=N1)CC(C(=O)[O-])N.C1=C(NC=N1)CC(C(=O)[O-])N.[Co+2]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 19, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 367056498, 10, -6 } } }, count { heavy-atom 23, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 3, tautomers 3 } }