PC-Compounds ::= { { id { id cid 10138 }, 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 { 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 21, 21 }, aid2 { 12, 14, 7, 28, 18, 32, 19, 33, 20, 22, 34, 8, 9, 12, 10, 13, 11, 23, 24, 11, 15, 16, 25, 26, 14, 17, 18, 19, 27, 20, 29, 21, 30, 22, 20, 22, 31 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 2, top 8, bottom 9, below 12, 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 { { 60682, 10, -4 }, { 78003, 10, -4 }, { 43198, 10, -4 }, { 54812, 10, -4 }, { 75123, 10, -4 }, { 25381, 10, -4 }, { 69343, 10, -4 }, { 60682, 10, -4 }, { 76713, 10, -4 }, { 62775, 10, -4 }, { 72662, 10, -4 }, { 69343, 10, -4 }, { 52022, 10, -4 }, { 52022, 10, -4 }, { 56567, 10, -4 }, { 77027, 10, -4 }, { 43083, 10, -4 }, { 43083, 10, -4 }, { 60714, 10, -4 }, { 71013, 10, -4 }, { 34022, 10, -4 }, { 34022, 10, -4 }, { 82078, 10, -4 }, { 80367, 10, -4 }, { 75449, 10, -4 }, { 71463, 10, -4 }, { 50408, 10, -4 }, { 83372, 10, -4 }, { 832, 10, -2 }, { 43154, 10, -4 }, { 28665, 10, -4 }, { 37865, 10, -4 }, { 57317, 10, -4 }, { 2, 10, 0 } }, y { { 23865, 10, -4 }, { 13865, 10, -4 }, { 34211, 10, -4 }, { -31701, 10, -4 }, { -33818, 10, -4 }, { 24106, 10, -4 }, { 8865, 10, -4 }, { 3865, 10, -4 }, { 2194, 10, -4 }, { -5853, 10, -4 }, { -6884, 10, -4 }, { 18865, 10, -4 }, { 8865, 10, -4 }, { 18865, 10, -4 }, { -14141, 10, -4 }, { -16273, 10, -4 }, { 3518, 10, -4 }, { 24212, 10, -4 }, { -23629, 10, -4 }, { -24702, 10, -4 }, { 8657, 10, -4 }, { 19073, 10, -4 }, { -914, 10, -4 }, { 7203, 10, -4 }, { 17788, 10, -4 }, { 24691, 10, -4 }, { -13427, 10, -4 }, { 10765, 10, -4 }, { -16845, 10, -4 }, { -2681, 10, -4 }, { 5536, 10, -4 }, { 37373, 10, -4 }, { -37373, 10, -4 }, { 21027, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 13, 13, 14, 17, 18, 21 }, aid2 { 2, 14, 17, 18, 21, 22, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2015.09.10" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 645, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 4 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 0 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371C07838000000000000000000000000000001000000003440 80000000000040910000001A00000800000C44A098023006800006008802A05200020208002020 000888004688C80D272286311A827823A5C0150BB987C0E0FC0E20000108000840004000021000 108000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3,4,6a,10-tetrahydroxy-6,7-dihydroindeno[2,1-c]chromen-9-o ne" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3,4,6a,10-tetrahydroxy-6,7-dihydroindeno[2,1-c][1]benzopyr an-9-one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3,4,6a,10-tetrahydroxy-6,7-dihydroindeno[2,1-c]chro men-9-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3,4,6a,10-tetrahydroxy-6,7-dihydroindeno[2,1-c]chromen-9-o ne" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3,4,6a,10-tetrakis(oxidanyl)-6,7-dihydroindeno[2,1-c]chrom en-9-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3,4,6a,10-tetrahydroxy-6,7-dihydroindeno[2,1-c]chromen-9-o ne" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C16H12O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5- 16(13,21)6-22-15(8)14(10)20/h1-4,17,19-21H,5-6H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "HLUCICHZHWJHLL-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -2, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "300.06338810" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H12O6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "300.26" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1C2=CC(=O)C(=CC2=C3C1(COC4=C3C=CC(=C4O)O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1C2=CC(=O)C(=CC2=C3C1(COC4=C3C=CC(=C4O)O)O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 107, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "300.06338810" } }, count { heavy-atom 22, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }