PC-Compounds ::= { { id { id cid 24759807 }, 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 }, element { bi, o, o, o, o, o, o, 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 }, charge { { aid 1, value 2 }, { aid 4, value -1 }, { aid 5, value -1 } }, radical { { aid 1, type quartet } } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 16, 16, 17, 18, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 7, 13, 37, 15, 38, 19, 24, 24, 43, 44, 9, 10, 11, 12, 13, 14, 25, 26, 27, 28, 29, 30, 31, 32, 33, 16, 15, 34, 17, 17, 35, 36, 19, 20, 24, 21, 22, 39, 23, 40, 23, 41, 42 }, order { complex, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 6434, 10, -3 }, { 5672, 10, -3 }, { 9136, 10, -3 }, { 0, 10, 0 }, { 25981, 10, -4 }, { 866, 10, -3 }, { 73001, 10, -4 }, { 7404, 10, -3 }, { 7404, 10, -3 }, { 7404, 10, -3 }, { 8404, 10, -3 }, { 6404, 10, -3 }, { 6538, 10, -3 }, { 827, 10, -2 }, { 827, 10, -2 }, { 6538, 10, -3 }, { 7404, 10, -3 }, { 1732, 10, -3 }, { 866, 10, -3 }, { 25981, 10, -4 }, { 866, 10, -3 }, { 25981, 10, -4 }, { 1732, 10, -3 }, { 1732, 10, -3 }, { 8024, 10, -3 }, { 7404, 10, -3 }, { 6784, 10, -3 }, { 8404, 10, -3 }, { 9024, 10, -3 }, { 8404, 10, -3 }, { 6404, 10, -3 }, { 5784, 10, -3 }, { 6404, 10, -3 }, { 8807, 10, -3 }, { 6001, 10, -3 }, { 7404, 10, -3 }, { 5135, 10, -3 }, { 9136, 10, -3 }, { 3135, 10, -3 }, { 3291, 10, -4 }, { 3135, 10, -3 }, { 1732, 10, -3 }, { 7837, 10, -3 }, { 73001, 10, -4 } }, y { { 0, 10, 0 }, { 574, 10, -2 }, { 374, 10, -2 }, { 474, 10, -2 }, { 624, 10, -2 }, { 624, 10, -2 }, { 5, 10, -1 }, { 674, 10, -2 }, { 574, 10, -2 }, { 774, 10, -2 }, { 674, 10, -2 }, { 674, 10, -2 }, { 524, 10, -2 }, { 524, 10, -2 }, { 424, 10, -2 }, { 424, 10, -2 }, { 374, 10, -2 }, { 474, 10, -2 }, { 424, 10, -2 }, { 424, 10, -2 }, { 324, 10, -2 }, { 324, 10, -2 }, { 274, 10, -2 }, { 574, 10, -2 }, { 774, 10, -2 }, { 836, 10, -2 }, { 774, 10, -2 }, { 612, 10, -2 }, { 674, 10, -2 }, { 736, 10, -2 }, { 736, 10, -2 }, { 674, 10, -2 }, { 612, 10, -2 }, { 555, 10, -2 }, { 393, 10, -2 }, { 312, 10, -2 }, { 543, 10, -2 }, { 312, 10, -2 }, { 455, 10, -2 }, { 293, 10, -2 }, { 293, 10, -2 }, { 212, 10, -2 }, { 19, 10, -2 }, { 112, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 13, 14, 15, 16, 18, 18, 19, 20, 21, 22 }, aid2 { 13, 14, 16, 15, 17, 17, 19, 20, 21, 22, 23, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 278, 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 3 }, { 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 1 }, { 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 '00000371E07838000000000000000000200000000000000000003060 00000000000000014000001A00000800000E04809800320E80000200880220D208000200002420 000888010608C808273682151280714025E011089987C8C8F08F81000100000800000200020000 100000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C10H14O2.C7H6O3.Bi.H2O/c1-10(2,3)8-6-7(11)4-5-9(8 )12;8-6-4-2-1-3-5(6)7(9)10;;/h4-6,11-12H,1-3H3;1-4,8H,(H,9,10);;1H2/q;;+2;/p-2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QBTOPPPWCFUYHS-UHFFFAOYSA-L" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "529.10639" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H20BiO6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "529.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)(C)C1=C(C=CC(=C1)O)O.C1=CC=C(C(=C1)C(=O)[O-])[O-].O.[ Bi+2]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)(C)C1=C(C=CC(=C1)O)O.C1=CC=C(C(=C1)C(=O)[O-])[O-].O.[ Bi+2]" }, { 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 { 105, 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 "529.10639" } }, count { heavy-atom 24, 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 4, tautomers -1 } } }