PC-Compound ::= { id { id cid 441774 }, 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, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 1, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21, 23, 23, 23 }, aid2 { 8, 11, 12, 29, 18, 23, 14, 30, 19, 31, 20, 32, 22, 33, 10, 12, 11, 13, 14, 15, 16, 17, 13, 24, 21, 18, 25, 19, 26, 20, 27, 22, 22, 21, 28, 34, 35, 36 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, double, single, single, double, single, single, single, single, single, single, double, double, 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 { { 63301, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 80785, 10, -4 }, { 2, 10, 0 }, { 98602, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 80901, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 80901, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 89962, 10, -4 }, { 89962, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 80829, 10, -4 }, { 95319, 10, -4 }, { 45981, 10, -4 }, { 86118, 10, -4 }, { 2, 10, 0 }, { 103984, 10, -4 }, { 2, 10, 0 }, { 49081, 10, -4 }, { 5135, 10, -3 }, { 42881, 10, -4 } }, y { { 1754, 10, -4 }, { -18246, 10, -4 }, { 26754, 10, -4 }, { -28592, 10, -4 }, { -3246, 10, -4 }, { 1995, 10, -4 }, { 16754, 10, -4 }, { -3246, 10, -4 }, { -13246, 10, -4 }, { 1754, 10, -4 }, { -3246, 10, -4 }, { -13246, 10, -4 }, { -18246, 10, -4 }, { -18593, 10, -4 }, { 11754, 10, -4 }, { -3246, 10, -4 }, { 2101, 10, -4 }, { 16754, 10, -4 }, { 1754, 10, -4 }, { -3038, 10, -4 }, { -13454, 10, -4 }, { 11754, 10, -4 }, { 31754, 10, -4 }, { -24446, 10, -4 }, { 14854, 10, -4 }, { -9446, 10, -4 }, { 83, 10, -2 }, { -16575, 10, -4 }, { -24446, 10, -4 }, { -31754, 10, -4 }, { -9446, 10, -4 }, { -1084, 10, -4 }, { 22954, 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, 9, 9, 9, 10, 10, 11, 12, 14, 15, 16, 17, 18, 19, 20 }, aid2 { 8, 11, 12, 11, 13, 14, 15, 16, 17, 13, 21, 18, 19, 20, 22, 22, 21 } } } } } }, charge 1, 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 { 406, 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 6 }, { 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 5 }, { 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 2 }, { 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 '00000371C0783800000000000000000000000000000000000000346080 00000000000091F400001A00000800000C048098023206C00006408802A0520002020800242000 0088014688C80D273686351A827963A5E0150BB987CAECFCCE2000010800084000400002100010 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 "2-(3,4-dihydroxy-5-methoxy-phenyl)chromenylium-3,5,7-triol" }, { 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 "2-(3,4-dihydroxy-5-methoxyphenyl)-1-benzopyrylium-3,5,7-triol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-(3,4-dihydroxy-5-methoxyphenyl)chromenylium-3,5,7-triol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-[3-methoxy-4,5-bis(oxidanyl)phenyl]chromenylium-3,5,7-triol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-(3,4-dihydroxy-5-methoxy-phenyl)-1-benzopyrylium-3,5,7-tri ol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C16H12O7/c1-22-14-3-7(2-11(19)15(14)21)16-12(20)6-9 -10(18)4-8(17)5-13(9)23-16/h2-6H,1H3,(H4-,17,18,19,20,21)/p+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "AFOLOMGWVXKIQL-UHFFFAOYSA-O" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 317066128, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C16H13O7+" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 31727022, 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(=CC(=C1O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)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(=CC(=C1O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)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 { 111, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 317066128, 10, -6 } } }, count { heavy-atom 23, 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 524 } }