PC-Compounds ::= { { id { id cid 9852644 }, 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 }, element { mo, mo, s, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 12, value -2 }, { aid 13, value -2 }, { aid 14, value -2 }, { aid 15, value -2 } } }, bonds { aid1 { 3, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 16, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 29, 29, 30, 30, 33, 33, 34 }, aid2 { 7, 10, 11, 22, 20, 21, 26, 44, 27, 45, 46, 31, 47, 32, 48, 17, 18, 19, 35, 20, 23, 21, 24, 22, 25, 26, 27, 30, 28, 36, 29, 37, 33, 38, 31, 32, 31, 39, 32, 40, 34, 41, 34, 42, 43 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, double, double, single, double, single, single, single, double, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { 38149, 10, -4 }, { 101634, 10, -4 }, { 50682, 10, -4 }, { 40682, 10, -4 }, { 58167, 10, -4 }, { 23199, 10, -4 }, { 50682, 10, -4 }, { 75984, 10, -4 }, { 5381, 10, -4 }, { 60682, 10, -4 }, { 50682, 10, -4 }, { 101634, 10, -4 }, { 101634, 10, -4 }, { 101634, 10, -4 }, { 101634, 10, -4 }, { 40682, 10, -4 }, { 49343, 10, -4 }, { 32022, 10, -4 }, { 35682, 10, -4 }, { 49343, 10, -4 }, { 32022, 10, -4 }, { 40682, 10, -4 }, { 58282, 10, -4 }, { 23083, 10, -4 }, { 25682, 10, -4 }, { 58282, 10, -4 }, { 23083, 10, -4 }, { 67343, 10, -4 }, { 14022, 10, -4 }, { 35682, 10, -4 }, { 67343, 10, -4 }, { 14022, 10, -4 }, { 20682, 10, -4 }, { 25682, 10, -4 }, { 45067, 10, -4 }, { 5821, 10, -3 }, { 23155, 10, -4 }, { 22582, 10, -4 }, { 727, 10, -2 }, { 8665, 10, -4 }, { 38782, 10, -4 }, { 14482, 10, -4 }, { 22582, 10, -4 }, { 635, 10, -2 }, { 17865, 10, -4 }, { 56052, 10, -4 }, { 81365, 10, -4 }, { 0, 10, 0 } }, y { { 8108, 10, -4 }, { 0, 10, 0 }, { 84272, 10, -4 }, { 46952, 10, -4 }, { 36606, 10, -4 }, { 36606, 10, -4 }, { 94272, 10, -4 }, { 4671, 10, -3 }, { 4671, 10, -3 }, { 84272, 10, -4 }, { 74272, 10, -4 }, { 76007, 10, -4 }, { 101343, 10, -4 }, { 50672, 10, -4 }, { 25336, 10, -4 }, { 66952, 10, -4 }, { 61952, 10, -4 }, { 61952, 10, -4 }, { 75612, 10, -4 }, { 51952, 10, -4 }, { 51952, 10, -4 }, { 84272, 10, -4 }, { 67298, 10, -4 }, { 67298, 10, -4 }, { 75612, 10, -4 }, { 46605, 10, -4 }, { 46605, 10, -4 }, { 6216, 10, -3 }, { 6216, 10, -3 }, { 92932, 10, -4 }, { 51744, 10, -4 }, { 51744, 10, -4 }, { 84272, 10, -4 }, { 92932, 10, -4 }, { 71336, 10, -4 }, { 73498, 10, -4 }, { 73498, 10, -4 }, { 70243, 10, -4 }, { 65281, 10, -4 }, { 65281, 10, -4 }, { 98302, 10, -4 }, { 84272, 10, -4 }, { 98302, 10, -4 }, { 33444, 10, -4 }, { 33444, 10, -4 }, { 97372, 10, -4 }, { 4979, 10, -3 }, { 4979, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 17, 17, 18, 18, 19, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 33 }, aid2 { 20, 23, 21, 24, 22, 25, 26, 27, 30, 28, 29, 33, 31, 32, 31, 32, 34, 34 } } } } } }, charge -8, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 633, 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 12 }, { 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 5 }, { 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 2 }, { 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 '00000371C0783C004000000000400000000000000000000000003460 C1000000000000915000001A04000800000D0480D8003007800006828002204200704208402020 000888180688880D272286311A827823A5C0150BB80780E0FC0EA0000108000C40004000021000 188000000000000000'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 "molybdenum;oxygen(2-);2-(3,4,5,6-tetrahydroxy-9H-xanthen-9 -yl)benzenesulfonic acid" }, { 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 "molybdenum;oxygen(2-);2-(3,4,5,6-tetrahydroxy-9H-xanthen-9 -yl)benzenesulfonic acid" }, { 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 "molybdenum;oxygen(2-);2-(3,4,5,6-tetrahydroxy-9H-xa nthen-9-yl)benzenesulfonic acid" }, { 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 "molybdenum;oxygen(2-);2-(3,4,5,6-tetrahydroxy-9H-xanthen-9 -yl)benzenesulfonic acid" }, { 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 "molybdenum;oxygen(2-);2-[3,4,5,6-tetrakis(oxidanyl)-9H-xan then-9-yl]benzenesulfonic acid" }, { 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 "molybdenum;oxygen(2-);2-(3,4,5,6-tetrahydroxy-9H-xanthen-9 -yl)besylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H14O8S.2Mo.4O/c20-12-7-5-10-15(9-3-1-2-4-14(9) 28(24,25)26)11-6-8-13(21)17(23)19(11)27-18(10)16(12)22;;;;;;/h1-8,15,20-23H,(H ,24,25,26);;;;;;/q;;;4*-2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GSNJBOYMLZEXCE-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "659.830675" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H14Mo2O12S-8" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "658.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C(=C1)C2C3=C(C(=C(C=C3)O)O)OC4=C2C=CC(=C4O)O)S(=O) (=O)O.[O-2].[O-2].[O-2].[O-2].[Mo].[Mo]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C(=C1)C2C3=C(C(=C(C=C3)O)O)OC4=C2C=CC(=C4O)O)S(=O) (=O)O.[O-2].[O-2].[O-2].[O-2].[Mo].[Mo]" }, { 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 { 157, 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 "661.831404" } }, count { heavy-atom 34, 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 7, tautomers -1 } } }