PC-Compound ::= { id { id cid 104756 }, 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, o, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 19, 19, 19, 20, 20, 21, 21, 21, 24, 24, 24 }, aid2 { 8, 10, 10, 11, 11, 13, 14, 22, 18, 24, 22, 23, 9, 10, 25, 11, 12, 26, 27, 28, 13, 14, 16, 15, 17, 18, 18, 29, 19, 20, 21, 30, 31, 22, 23, 23, 32, 33, 34, 35, 36 }, order { single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 10, bottom 9, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 12, bottom 11, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 1, top 2, bottom 8, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 9, bottom 3, below 28, parity counterclockwise, 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 }, conformers { { x { { 60147, 10, -4 }, { 78101, 10, -4 }, { 80115, 10, -4 }, { 46485, 10, -4 }, { 64084, 10, -4 }, { 28783, 10, -4 }, { 2, 10, 0 }, { 62188, 10, -4 }, { 66176, 10, -4 }, { 69543, 10, -4 }, { 76064, 10, -4 }, { 64084, 10, -4 }, { 72744, 10, -4 }, { 55424, 10, -4 }, { 55424, 10, -4 }, { 72744, 10, -4 }, { 46485, 10, -4 }, { 64084, 10, -4 }, { 44384, 10, -4 }, { 37424, 10, -4 }, { 34093, 10, -4 }, { 37424, 10, -4 }, { 29801, 10, -4 }, { 72744, 10, -4 }, { 56287, 10, -4 }, { 5772, 10, -3 }, { 72071, 10, -4 }, { 84516, 10, -4 }, { 78114, 10, -4 }, { 50553, 10, -4 }, { 44422, 10, -4 }, { 35427, 10, -4 }, { 28212, 10, -4 }, { 75844, 10, -4 }, { 78114, 10, -4 }, { 69644, 10, -4 } }, y { { -31716, 10, -4 }, { -23702, 10, -4 }, { -4954, 10, -4 }, { -363, 10, -3 }, { 26716, 10, -4 }, { -3525, 10, -4 }, { 16945, 10, -4 }, { -22043, 10, -4 }, { -13002, 10, -4 }, { -28643, 10, -4 }, { -14032, 10, -4 }, { -3284, 10, -4 }, { 1716, 10, -4 }, { 1716, 10, -4 }, { 11716, 10, -4 }, { 11716, 10, -4 }, { 17063, 10, -4 }, { 16716, 10, -4 }, { 27202, 10, -4 }, { 11925, 10, -4 }, { 28355, 10, -4 }, { 1508, 10, -4 }, { 18932, 10, -4 }, { 31716, 10, -4 }, { -20142, 10, -4 }, { -12139, 10, -4 }, { -34304, 10, -4 }, { -14932, 10, -4 }, { 14816, 10, -4 }, { 27815, 10, -4 }, { 33402, 10, -4 }, { 3441, 10, -3 }, { 30318, 10, -4 }, { 26347, 10, -4 }, { 34816, 10, -4 }, { 37086, 10, -4 } }, style { annotation { aromatic, aromatic, wedge-down, wedge-down, wedge-down, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 8, 9, 10, 11, 12, 12, 13, 14, 15, 15, 16, 17, 20 }, aid2 { 14, 22, 1, 26, 1, 28, 13, 14, 16, 15, 17, 18, 18, 20, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 684, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 1 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371C0783800000000000000000000001200000122440000344080 000000120048810000001A00000000000D14B09803320E800004008802A0D20800020800202000 0088010608C81D27368C301AA23A20A5E0150EA907C8E8FC8EA000020800080000400004100010 0000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "InChI=1S/C17H12O7/c1-20-7-4-8-11(12-14-17(23-14)24-16(12)21- 8)13-10(7)5-2-3-6(18)9(5)15(19)22-13/h4,12,14,16-17H,2-3H2,1H3/t12-,14-,16+,17 +/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "KHBXRZGALJGBPA-IRWJRLHMSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 328058303, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C17H12O7" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 32827298, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C5C6C(O6)OC5OC4=C1" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4[C@@H]5[C@@H]6[C@@H](O6)O[C@ @H]5OC4=C1" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 836, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 328058303, 10, -6 } } }, count { heavy-atom 24, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 10 } }