PC-Compound ::= { id { id cid 50932797 }, 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 }, element { co, s, o, o, o, o, o, o, o, n, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 7, value 1 }, { aid 8, value 1 }, { aid 9, value 1 } } }, bonds { aid1 { 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14 }, aid2 { 11, 13, 15, 24, 16, 25, 15, 16, 27, 28, 29, 30, 31, 32, 26, 33, 34, 11, 12, 18, 14, 15, 13, 16, 17, 19, 20, 21, 22, 23 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 2, top 10, bottom 14, below 15, parity any, type tetrahedral }, tetrahedral { center 12, above 10, top 13, bottom 16, below 17, 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 }, conformers { { x { { 57482, 10, -4 }, { 66668, 10, -4 }, { 85581, 10, -4 }, { 36635, 10, -4 }, { 71568, 10, -4 }, { 41988, 10, -4 }, { 5369, 10, -4 }, { 5369, 10, -4 }, { 59982, 10, -4 }, { 61668, 10, -4 }, { 69758, 10, -4 }, { 53577, 10, -4 }, { 56668, 10, -4 }, { 79268, 10, -4 }, { 75636, 10, -4 }, { 44067, 10, -4 }, { 52607, 10, -4 }, { 61668, 10, -4 }, { 57316, 10, -4 }, { 50603, 10, -4 }, { 81184, 10, -4 }, { 85165, 10, -4 }, { 77352, 10, -4 }, { 89225, 10, -4 }, { 30739, 10, -4 }, { 65351, 10, -4 }, { 10739, 10, -4 }, { 0, 10, 0 }, { 5369, 10, -4 }, { 10739, 10, -4 }, { 0, 10, 0 }, { 5369, 10, -4 }, { 54612, 10, -4 }, { 59982, 10, -4 } }, y { { 0, 10, 0 }, { 51736, 10, -4 }, { 35181, 10, -4 }, { 45827, 10, -4 }, { 25, 10, -1 }, { 29354, 10, -4 }, { 30501, 10, -4 }, { 59801, 10, -4 }, { 84102, 10, -4 }, { 36348, 10, -4 }, { 42226, 10, -4 }, { 42226, 10, -4 }, { 51736, 10, -4 }, { 45316, 10, -4 }, { 34136, 10, -4 }, { 39136, 10, -4 }, { 36102, 10, -4 }, { 30148, 10, -4 }, { 57902, 10, -4 }, { 53025, 10, -4 }, { 39419, 10, -4 }, { 47232, 10, -4 }, { 51212, 10, -4 }, { 30165, 10, -4 }, { 43911, 10, -4 }, { 87202, 10, -4 }, { 33601, 10, -4 }, { 33601, 10, -4 }, { 24301, 10, -4 }, { 62901, 10, -4 }, { 62901, 10, -4 }, { 53601, 10, -4 }, { 87202, 10, -4 }, { 77902, 10, -4 } }, style { annotation { wavy, wavy }, aid1 { 11, 12 }, aid2 { 14, 16 } } } } } }, charge 3, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.01.31" }, 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 { 232, 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 6 }, { 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 6 }, { 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 2 }, { 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 '00000371E0623800400000100000000000000000000160000000000000 000000000000000000001E04100800000828C5C004820802C00208080000900800000000400010 000081880000020000200020004000001000B00000000000000000000000000000000000000000 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 "trioxonium;cobalt;2-methylthiazolidine-2,4-dicarboxylic acid" }, { 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 "trioxonium;cobalt;2-methylthiazolidine-2,4-dicarboxylic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "trioxidanium;cobalt;2-methyl-1,3-thiazolidine-2,4-dicarboxyl ic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "trioxidanium;cobalt;2-methyl-1,3-thiazolidine-2,4-dicarboxyl ic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "trioxonium;cobalt;2-methylthiazolidine-2,4-dicarboxylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C6H9NO4S.Co.3H2O/c1-6(5(10)11)7-3(2-12-6)4(8)9;;;;/ h3,7H,2H2,1H3,(H,8,9)(H,10,11);;3*1H2/p+3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "OFZSEMMAHKDJJN-UHFFFAOYSA-Q" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 307013593, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C6H18CoNO7S+3" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 307207815, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC1(NC(CS1)C(=O)O)C(=O)O.[OH3+].[OH3+].[OH3+].[Co]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC1(NC(CS1)C(=O)O)C(=O)O.[OH3+].[OH3+].[OH3+].[Co]" }, { 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 { 115, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 307013593, 10, -6 } } }, count { heavy-atom 16, 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 5, tautomers 1 } }