PC-Compounds ::= { { id { id cid 70267806 }, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92 }, element { o, o, o, o, o, o, o, 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, c, c, c, c, c, c, c, c, c, c, 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, 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, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 20, 20, 20, 21, 22, 22, 24, 24, 25, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 30, 31, 32, 34, 34, 36, 37, 37, 38, 38, 39, 39, 40, 40, 42, 43, 43, 44, 44, 45, 45, 46, 46, 47, 47, 48, 48, 49, 50, 51, 51, 52, 52, 53, 53, 54, 54, 57, 57, 58, 58, 60, 60, 60 }, aid2 { 18, 29, 21, 36, 32, 42, 30, 60, 19, 31, 83, 23, 35, 84, 33, 41, 88, 49, 89, 55, 90, 56, 91, 59, 92, 18, 19, 24, 19, 22, 29, 21, 23, 31, 28, 23, 26, 36, 37, 39, 40, 30, 61, 32, 33, 43, 44, 45, 33, 34, 42, 35, 62, 63, 35, 38, 46, 47, 48, 64, 41, 65, 41, 66, 51, 67, 52, 68, 69, 50, 70, 53, 71, 54, 72, 49, 73, 57, 74, 58, 75, 50, 76, 55, 77, 55, 78, 56, 79, 56, 80, 59, 81, 59, 82, 85, 86, 87 }, order { single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, double, single, single, double, double, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92 }, conformers { { x { { 41463, 10, -4 }, { 38382, 10, -4 }, { 41073, 10, -4 }, { 6161, 10, -4 }, { 41463, 10, -4 }, { 20898, 10, -4 }, { 38382, 10, -4 }, { 6161, 10, -4 }, { 41073, 10, -4 }, { 3081, 10, -4 }, { 5771, 10, -4 }, { 84764, 10, -4 }, { 81683, 10, -4 }, { 84374, 10, -4 }, { 32802, 10, -4 }, { 50123, 10, -4 }, { 29722, 10, -4 }, { 32802, 10, -4 }, { 41463, 10, -4 }, { 47042, 10, -4 }, { 29722, 10, -4 }, { 58783, 10, -4 }, { 38382, 10, -4 }, { 23863, 10, -4 }, { 32412, 10, -4 }, { 55702, 10, -4 }, { 49733, 10, -4 }, { 23863, 10, -4 }, { 50123, 10, -4 }, { 14802, 10, -4 }, { 20782, 10, -4 }, { 32412, 10, -4 }, { 41073, 10, -4 }, { 58393, 10, -4 }, { 14802, 10, -4 }, { 47042, 10, -4 }, { 20782, 10, -4 }, { 11722, 10, -4 }, { 58783, 10, -4 }, { 67443, 10, -4 }, { 11722, 10, -4 }, { 49733, 10, -4 }, { 23473, 10, -4 }, { 55702, 10, -4 }, { 64363, 10, -4 }, { 23473, 10, -4 }, { 58393, 10, -4 }, { 67053, 10, -4 }, { 14412, 10, -4 }, { 14412, 10, -4 }, { 67443, 10, -4 }, { 76104, 10, -4 }, { 64363, 10, -4 }, { 73023, 10, -4 }, { 76104, 10, -4 }, { 73023, 10, -4 }, { 67053, 10, -4 }, { 75714, 10, -4 }, { 75714, 10, -4 }, { 62, 10, -2 }, { 23935, 10, -4 }, { 23935, 10, -4 }, { 55492, 10, -4 }, { 52412, 10, -4 }, { 20854, 10, -4 }, { 6364, 10, -4 }, { 53414, 10, -4 }, { 67443, 10, -4 }, { 55102, 10, -4 }, { 23545, 10, -4 }, { 50333, 10, -4 }, { 64363, 10, -4 }, { 23545, 10, -4 }, { 53024, 10, -4 }, { 67053, 10, -4 }, { 9055, 10, -4 }, { 67443, 10, -4 }, { 81473, 10, -4 }, { 64363, 10, -4 }, { 78392, 10, -4 }, { 67053, 10, -4 }, { 81083, 10, -4 }, { 15565, 10, -4 }, { 6185, 10, -4 }, { 124, 10, -2 }, { 6224, 10, -4 }, { 0, 10, 0 }, { 3105, 10, -4 }, { 39, 10, -3 }, { 90133, 10, -4 }, { 87053, 10, -4 }, { 89743, 10, -4 } }, y { { 6546, 10, -4 }, { 74482, 10, -4 }, { 142417, 10, -4 }, { 26788, 10, -4 }, { 36546, 10, -4 }, { 104828, 10, -4 }, { 104482, 10, -4 }, { 6305, 10, -4 }, { 172417, 10, -4 }, { 7424, 10, -3 }, { 142176, 10, -4 }, { 41546, 10, -4 }, { 109482, 10, -4 }, { 177417, 10, -4 }, { 21546, 10, -4 }, { 21546, 10, -4 }, { 89482, 10, -4 }, { 11546, 10, -4 }, { 26546, 10, -4 }, { 89482, 10, -4 }, { 79482, 10, -4 }, { 26546, 10, -4 }, { 94482, 10, -4 }, { 26893, 10, -4 }, { 157417, 10, -4 }, { 94482, 10, -4 }, { 157417, 10, -4 }, { 62, 10, -2 }, { 11546, 10, -4 }, { 21754, 10, -4 }, { 94828, 10, -4 }, { 147417, 10, -4 }, { 162417, 10, -4 }, { 162417, 10, -4 }, { 11338, 10, -4 }, { 79482, 10, -4 }, { 74135, 10, -4 }, { 8969, 10, -3 }, { 36546, 10, -4 }, { 21546, 10, -4 }, { 79274, 10, -4 }, { 147417, 10, -4 }, { 162764, 10, -4 }, { 104482, 10, -4 }, { 89482, 10, -4 }, { 14207, 10, -3 }, { 172417, 10, -4 }, { 157417, 10, -4 }, { 147209, 10, -4 }, { 157625, 10, -4 }, { 41546, 10, -4 }, { 26546, 10, -4 }, { 109482, 10, -4 }, { 94482, 10, -4 }, { 36546, 10, -4 }, { 104482, 10, -4 }, { 177417, 10, -4 }, { 162417, 10, -4 }, { 172417, 10, -4 }, { 36788, 10, -4 }, { 33092, 10, -4 }, { 0, 10, 0 }, { 8446, 10, -4 }, { 76382, 10, -4 }, { 67935, 10, -4 }, { 9281, 10, -3 }, { 39646, 10, -4 }, { 15346, 10, -4 }, { 144317, 10, -4 }, { 168963, 10, -4 }, { 107582, 10, -4 }, { 83282, 10, -4 }, { 135871, 10, -4 }, { 175517, 10, -4 }, { 151217, 10, -4 }, { 160746, 10, -4 }, { 47746, 10, -4 }, { 23446, 10, -4 }, { 115682, 10, -4 }, { 91382, 10, -4 }, { 183617, 10, -4 }, { 159317, 10, -4 }, { 107989, 10, -4 }, { 105, 10, -4 }, { 36764, 10, -4 }, { 42988, 10, -4 }, { 36812, 10, -4 }, { 6804, 10, -3 }, { 145255, 10, -4 }, { 38446, 10, -4 }, { 106382, 10, -4 }, { 174317, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 3, 3, 15, 15, 15, 16, 16, 17, 17, 17, 18, 20, 20, 21, 22, 22, 24, 25, 25, 25, 26, 26, 27, 27, 28, 30, 31, 32, 34, 34, 37, 38, 39, 40, 43, 44, 45, 46, 47, 48, 49, 51, 52, 53, 54, 57, 58 }, aid2 { 18, 29, 21, 36, 32, 42, 18, 19, 24, 19, 29, 21, 23, 31, 28, 23, 36, 37, 39, 40, 30, 32, 33, 43, 44, 45, 33, 42, 35, 35, 38, 46, 47, 48, 41, 41, 51, 52, 50, 53, 54, 49, 57, 58, 50, 55, 55, 56, 56, 59, 59 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 122, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 14 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 7 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 4 }, { 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 "2021.10.14" }, value binary '00000371F07C3C000000000000000000000000000000000000003060 C1830000000000815400001A00000800000C04A098023206800006008802A05200000208002420 000888010688C80D273686351A80716325E0150BB987CAECFCCE21000108000840004200021000 108000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;7-hydroxy-3 -(4-hydroxyphenyl)chromen-4-one;7-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-chrome n-4-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5,7-dihydroxy-3-(4-hydroxyphenyl)-1-benzopyran-4-one;7-hyd roxy-3-(4-hydroxyphenyl)-1-benzopyran-4-one;7-hydroxy-3-(4-hydroxyphenyl)-6-me thoxy-1-benzopyran-4-one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;7-hydroxy-3 -(4-hydroxyphenyl)chromen-4-one;7-hydroxy-3-(4-hydroxyphenyl)-6-methoxychromen -4-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;7-hydroxy-3 -(4-hydroxyphenyl)chromen-4-one;7-hydroxy-3-(4-hydroxyphenyl)-6-methoxychromen -4-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-(4-hydroxyphenyl)-5,7-bis(oxidanyl)chromen-4-one;3-(4-hy droxyphenyl)-6-methoxy-7-oxidanyl-chromen-4-one;3-(4-hydroxyphenyl)-7-oxidanyl -chromen-4-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5,7-dihydroxy-3-(4-hydroxyphenyl)chromone;7-hydroxy-3-(4-h ydroxyphenyl)chromone;7-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-chromone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C16H12O5.C15H10O5.C15H10O4/c1-20-15-6-11-14(7-13( 15)18)21-8-12(16(11)19)9-2-4-10(17)5-3-9;16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5 -12(18)14(13)15(11)19;16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18 /h2-8,17-18H,1H3;1-7,16-18H;1-8,16-17H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "XCQOGAANCNLODU-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "808.17920569" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C46H32O14" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "808.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O)O.C1=CC(=CC=C1 C2=COC3=CC(=CC(=C3C2=O)O)O)O.C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O)O.C1=CC(=CC=C1 C2=COC3=CC(=CC(=C3C2=O)O)O)O.C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)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 "2021.10.14" }, value fval { 23, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "808.17920569" } }, count { heavy-atom 60, 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 3, tautomers -1 } } }