PC-Compounds ::= { { id { id cid 60196359 }, 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 }, element { sb, sb, k, k, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 3, value 1 }, { aid 4, value 1 }, { aid 9, value -1 }, { aid 10, value -1 }, { aid 11, value -1 }, { aid 12, value -1 } }, radical { { aid 1, type quartet }, { aid 2, type quartet } } }, bonds { aid1 { 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23 }, aid2 { 20, 32, 21, 33, 22, 34, 23, 35, 24, 25, 26, 27, 24, 25, 26, 27, 36, 37, 38, 39, 40, 41, 21, 24, 28, 25, 29, 23, 26, 30, 27, 31 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 20, above 5, top 21, bottom 24, below 28, parity any, type tetrahedral }, tetrahedral { center 21, above 6, top 20, bottom 25, below 29, parity any, type tetrahedral }, tetrahedral { center 22, above 7, top 23, bottom 26, below 30, parity any, type tetrahedral }, tetrahedral { center 23, above 8, top 22, bottom 27, below 31, 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, 35, 36, 37, 38, 39, 40, 41 }, conformers { { x { { 27811, 10, -4 }, { 99772, 10, -4 }, { 60622, 10, -4 }, { 0, 10, 0 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 25981, 10, -4 }, { 34641, 10, -4 }, { 80622, 10, -4 }, { 123923, 10, -4 }, { 866, 10, -3 }, { 51962, 10, -4 }, { 89282, 10, -4 }, { 115263, 10, -4 }, { 1732, 10, -3 }, { 43301, 10, -4 }, { 102272, 10, -4 }, { 102272, 10, -4 }, { 102272, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 25981, 10, -4 }, { 34641, 10, -4 }, { 89282, 10, -4 }, { 115263, 10, -4 }, { 1732, 10, -3 }, { 43301, 10, -4 }, { 103312, 10, -4 }, { 101233, 10, -4 }, { 20611, 10, -4 }, { 4001, 10, -3 }, { 92573, 10, -4 }, { 111972, 10, -4 }, { 20611, 10, -4 }, { 4001, 10, -3 }, { 107642, 10, -4 }, { 96903, 10, -4 }, { 107642, 10, -4 }, { 96903, 10, -4 }, { 107642, 10, -4 }, { 96903, 10, -4 } }, y { { 375, 10, -2 }, { 0, 10, 0 }, { 756, 10, -2 }, { 806, 10, -2 }, { 281, 10, -2 }, { 531, 10, -2 }, { 656, 10, -2 }, { 906, 10, -2 }, { 381, 10, -2 }, { 431, 10, -2 }, { 756, 10, -2 }, { 806, 10, -2 }, { 531, 10, -2 }, { 281, 10, -2 }, { 906, 10, -2 }, { 656, 10, -2 }, { 1262, 10, -2 }, { 1012, 10, -2 }, { 762, 10, -2 }, { 381, 10, -2 }, { 431, 10, -2 }, { 756, 10, -2 }, { 806, 10, -2 }, { 431, 10, -2 }, { 381, 10, -2 }, { 806, 10, -2 }, { 756, 10, -2 }, { 35, 10, -1 }, { 462, 10, -2 }, { 725, 10, -2 }, { 837, 10, -2 }, { 25, 10, -1 }, { 562, 10, -2 }, { 625, 10, -2 }, { 937, 10, -2 }, { 1293, 10, -2 }, { 1293, 10, -2 }, { 1043, 10, -2 }, { 1043, 10, -2 }, { 793, 10, -2 }, { 793, 10, -2 } }, style { annotation { wavy, wavy, wavy, wavy }, aid1 { 20, 21, 22, 23 }, aid2 { 5, 6, 7, 8 } } } } } }, charge -2, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 123, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 15 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 7 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371C0703C000060000000004000000000000000000000000000 00000000000000000000001A00000800000814A080020008000002000800009008020000000000 000000014000000110140000000040000520000100004300000000000000000000000000000000 000000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/2C4H6O6.2K.3H2O.2Sb/c2*5-1(3(7)8)2(6)4(9)10;;;;;; ;/h2*1-2,5-6H,(H,7,8)(H,9,10);;;3*1H2;;/q;;2*+1;;;;;/p-4" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "VPAUKFYHYVQWSL-UHFFFAOYSA-J" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "671.76871" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C8H14K2O15Sb2-2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "671.90" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C(C(C(=O)[O-])O)(C(=O)[O-])O.C(C(C(=O)[O-])O)(C(=O)[O-])O. O.O.O.[K+].[K+].[Sb].[Sb]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C(C(C(=O)[O-])O)(C(=O)[O-])O.C(C(C(=O)[O-])O)(C(=O)[O-])O. O.O.O.[K+].[K+].[Sb].[Sb]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 244, 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 "669.76831" } }, count { heavy-atom 27, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 9, tautomers -1 } } }