PC-Compounds ::= { { id { id cid 66722664 }, 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 }, element { k, o, o, o, o, o, 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 }, radical { { aid 1, type doublet } } }, bonds { aid1 { 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 11, 11, 12, 13, 14, 14, 15, 15, 17, 17, 18, 18, 19, 19, 20, 20 }, aid2 { 9, 13, 12, 29, 10, 16, 30, 21, 31, 9, 10, 12, 10, 11, 13, 14, 17, 18, 15, 22, 16, 23, 16, 24, 19, 25, 20, 26, 21, 27, 21, 28 }, order { single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, double, double, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 39462, 10, -4 }, { 35301, 10, -4 }, { 17817, 10, -4 }, { 35301, 10, -4 }, { 0, 10, 0 }, { 78602, 10, -4 }, { 26641, 10, -4 }, { 43961, 10, -4 }, { 26641, 10, -4 }, { 35301, 10, -4 }, { 52622, 10, -4 }, { 17702, 10, -4 }, { 43961, 10, -4 }, { 17702, 10, -4 }, { 8641, 10, -4 }, { 8641, 10, -4 }, { 61282, 10, -4 }, { 52622, 10, -4 }, { 69942, 10, -4 }, { 61282, 10, -4 }, { 69942, 10, -4 }, { 49331, 10, -4 }, { 17773, 10, -4 }, { 3284, 10, -4 }, { 61282, 10, -4 }, { 47252, 10, -4 }, { 75312, 10, -4 }, { 61282, 10, -4 }, { 12484, 10, -4 }, { 24, 10, -4 }, { 83972, 10, -4 } }, y { { 0, 10, 0 }, { 31783, 10, -4 }, { 62129, 10, -4 }, { 61783, 10, -4 }, { 31541, 10, -4 }, { 66783, 10, -4 }, { 46783, 10, -4 }, { 46783, 10, -4 }, { 36783, 10, -4 }, { 51783, 10, -4 }, { 51783, 10, -4 }, { 52129, 10, -4 }, { 36783, 10, -4 }, { 31436, 10, -4 }, { 46991, 10, -4 }, { 36575, 10, -4 }, { 46783, 10, -4 }, { 61783, 10, -4 }, { 51783, 10, -4 }, { 66783, 10, -4 }, { 61783, 10, -4 }, { 33683, 10, -4 }, { 25236, 10, -4 }, { 50112, 10, -4 }, { 40583, 10, -4 }, { 64883, 10, -4 }, { 48683, 10, -4 }, { 72983, 10, -4 }, { 65291, 10, -4 }, { 25341, 10, -4 }, { 63683, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 7, 7, 7, 8, 8, 9, 11, 11, 12, 14, 15, 17, 18, 19, 20 }, aid2 { 9, 13, 9, 10, 12, 10, 13, 14, 17, 18, 15, 16, 16, 19, 20, 21, 21 } } } } } }, charge 0, 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 { 411, 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 5 }, { 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 '00000371C07038000040000000000000000000000000000000003060 80000000000000814000001A00000800000C04A098023006800006008802A05200000208002420 000888010608C80C273686351A80716025E01508B98788ECFCCE20000008000800004000001000 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/C15H10O5.K/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5 -12(18)14(13)15(11)19;/h1-7,16-18H;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BXRJKMXBOKARAF-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 "309.01652990" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H10KO5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "309.33" }, { 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(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O.[K]" }, { 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(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O.[K]" }, { 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 { 87, 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 "309.01652990" } }, count { heavy-atom 21, 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 2, tautomers -1 } } }