PC-Compound ::= { id { id cid 11187418 }, 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 }, element { o, o, o, o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, b, b, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 13, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25 }, aid2 { 11, 26, 12, 26, 13, 26, 16, 27, 14, 27, 15, 27, 8, 9, 10, 13, 16, 12, 15, 11, 14, 17, 18, 19, 20, 21, 22, 25, 30, 23, 29, 24, 28, 25, 33, 23, 32, 24, 31, 35, 34, 36 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, double, double, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 41028, 10, -4 }, { 35202, 10, -4 }, { 639, 10, -2 }, { 5879, 10, -3 }, { 72514, 10, -4 }, { 40312, 10, -4 }, { 49551, 10, -4 }, { 5879, 10, -3 }, { 40312, 10, -4 }, { 53307, 10, -4 }, { 48859, 10, -4 }, { 31154, 10, -4 }, { 67948, 10, -4 }, { 62872, 10, -4 }, { 36485, 10, -4 }, { 62617, 10, -4 }, { 55014, 10, -4 }, { 2212, 10, -3 }, { 76982, 10, -4 }, { 69487, 10, -4 }, { 26381, 10, -4 }, { 7272, 10, -3 }, { 2, 10, 0 }, { 79102, 10, -4 }, { 6553, 10, -3 }, { 49551, 10, -4 }, { 49551, 10, -4 }, { 81884, 10, -4 }, { 17218, 10, -4 }, { 51797, 10, -4 }, { 7536, 10, -3 }, { 23741, 10, -4 }, { 75654, 10, -4 }, { 8513, 10, -3 }, { 13972, 10, -4 }, { 68698, 10, -4 } }, y { { -23362, 10, -4 }, { -21916, 10, -4 }, { -21916, 10, -4 }, { 248, 10, -2 }, { -7402, 10, -4 }, { 248, 10, -2 }, { 2496, 10, -4 }, { 6322, 10, -4 }, { 6322, 10, -4 }, { -722, 10, -3 }, { -17116, 10, -4 }, { -6602, 10, -4 }, { -6602, 10, -4 }, { -11342, 10, -4 }, { 15561, 10, -4 }, { 15561, 10, -4 }, { -27644, 10, -4 }, { -2076, 10, -4 }, { -2076, 10, -4 }, { -19942, 10, -4 }, { 15638, 10, -4 }, { 15638, 10, -4 }, { 7804, 10, -4 }, { 7804, 10, -4 }, { -2816, 10, -3 }, { -28627, 10, -4 }, { 28627, 10, -4 }, { -5871, 10, -4 }, { -5871, 10, -4 }, { -32945, 10, -4 }, { 21248, 10, -4 }, { 21248, 10, -4 }, { -19302, 10, -4 }, { 9254, 10, -4 }, { 9254, 10, -4 }, { -33489, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 9, 10, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, aid2 { 13, 16, 12, 15, 11, 14, 17, 18, 19, 20, 21, 22, 25, 23, 24, 25, 23, 24 } } } } } }, 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 "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 492, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 0 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371C37A38000000000000000000000000000000000000003060C0 000000162C00015000081E0000000000080C81900030C683000000800024424000820000212000 088800074C880A2762C0919384300865C015D8C807906004000000000800001000000000100000 2000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C18H9B2NO6/c1-4-10-16-11(5-1)23-20-25-13-7-2-6-12-1 7(13)21(16)18-14(26-19(22-10)24-12)8-3-9-15(18)27-20/h1-9H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "BVIDKBMNVCTYAW-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 357061598, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C18H9B2NO6" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 35688916, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "B12OC3=C4C(=CC=C3)OB5OC6=CC=CC(=C6N4C7=C(O1)C=CC=C7O5)O2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "B12OC3=C4C(=CC=C3)OB5OC6=CC=CC(=C6N4C7=C(O1)C=CC=C7O5)O2" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 586, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 357061598, 10, -6 } } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }