PC-Compound ::= { id { id cid 5281677 }, 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, 40, 41 }, 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, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 12, 12, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 21, 21, 23, 23, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 9, 10, 11, 23, 16, 24, 14, 31, 13, 20, 25, 22, 38, 10, 13, 14, 11, 12, 15, 13, 18, 19, 17, 16, 26, 17, 27, 20, 28, 21, 29, 22, 22, 30, 32, 33, 34, 35, 36, 37, 39, 40, 41 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, 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, 37, 38, 39, 40, 41 }, conformers { { x { { 68671, 10, -4 }, { 5135, 10, -3 }, { 103972, 10, -4 }, { 86155, 10, -4 }, { 68671, 10, -4 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 77331, 10, -4 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 8627, 10, -3 }, { 8627, 10, -3 }, { 95331, 10, -4 }, { 95331, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 112651, 10, -4 }, { 5135, 10, -3 }, { 86199, 10, -4 }, { 100688, 10, -4 }, { 5672, 10, -3 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 91488, 10, -4 }, { 4515, 10, -3 }, { 5135, 10, -3 }, { 5755, 10, -3 }, { 109572, 10, -4 }, { 118033, 10, -4 }, { 115731, 10, -4 }, { 2, 10, 0 }, { 5445, 10, -3 }, { 5672, 10, -3 }, { 4825, 10, -3 } }, y { { 1754, 10, -4 }, { -18246, 10, -4 }, { 1995, 10, -4 }, { -28592, 10, -4 }, { -28246, 10, -4 }, { 26754, 10, -4 }, { 16754, 10, -4 }, { -13246, 10, -4 }, { -3246, 10, -4 }, { -3246, 10, -4 }, { -13246, 10, -4 }, { 1754, 10, -4 }, { -18246, 10, -4 }, { -18593, 10, -4 }, { 2101, 10, -4 }, { -3038, 10, -4 }, { -13454, 10, -4 }, { 11754, 10, -4 }, { -3246, 10, -4 }, { 16754, 10, -4 }, { 1754, 10, -4 }, { 11754, 10, -4 }, { -28246, 10, -4 }, { -2971, 10, -4 }, { 31754, 10, -4 }, { 83, 10, -2 }, { -16575, 10, -4 }, { 14854, 10, -4 }, { -9446, 10, -4 }, { -1346, 10, -4 }, { -31754, 10, -4 }, { -28246, 10, -4 }, { -34446, 10, -4 }, { -28246, 10, -4 }, { -8352, 10, -4 }, { -605, 10, -3 }, { 241, 10, -3 }, { 13654, 10, -4 }, { 26385, 10, -4 }, { 34854, 10, -4 }, { 37123, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 8, 8, 8, 9, 10, 11, 12, 12, 14, 15, 16, 18, 19, 20, 21 }, aid2 { 9, 10, 10, 13, 14, 11, 15, 13, 18, 19, 17, 16, 17, 20, 21, 22, 22 } } } } } }, 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 { 532, 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 2 }, { 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 4 }, { 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 '00000371E0783800000000000000000000000000000000000000306080 000000000000814000001A00000800000C048098023206800006008802A0520002020800242000 0888014688C80D273686351E827963A5E0150BB907C8ECBCCE2000010800084000400002100010 8000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "5-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-3,7-dimethoxy-chrom en-4-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7-dimethoxy-1-benz opyran-4-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7-dimethoxychromen -4-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "3,7-dimethoxy-2-(3-methoxy-4-oxidanyl-phenyl)-5-oxidanyl-chr omen-4-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "5-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-3,7-dimethoxy-chrom one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C18H16O7/c1-22-10-7-12(20)15-14(8-10)25-17(18(24-3) 16(15)21)9-4-5-11(19)13(6-9)23-2/h4-8,19-20H,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "KQFUXLQBMQGNRT-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 31, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 344089603, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C18H16O7" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 34431544, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)OC)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)OC)O" }, { 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 { 944, 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 { 344089603, 10, -6 } } }, count { heavy-atom 25, 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 29 } }