PC-Compounds ::= { { id { id cid 11088054 }, 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 { sb, o, o, o, o, o, o, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, radical { { aid 1, type quartet } } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13 }, aid2 { 2, 3, 4, 8, 14, 9, 15, 10, 16, 11, 29, 12, 30, 13, 31, 11, 17, 18, 12, 19, 20, 13, 21, 22, 23, 24, 25, 26, 27, 28 }, order { complex, complex, complex, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 6001, 10, -3 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 94651, 10, -4 }, { 25369, 10, -4 }, { 4269, 10, -3 }, { 77331, 10, -4 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 85991, 10, -4 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 6538, 10, -3 }, { 73346, 10, -4 }, { 81316, 10, -4 }, { 38705, 10, -4 }, { 46675, 10, -4 }, { 4923, 10, -3 }, { 45244, 10, -4 }, { 89976, 10, -4 }, { 82006, 10, -4 }, { 38015, 10, -4 }, { 30044, 10, -4 }, { 53471, 10, -4 }, { 57456, 10, -4 }, { 100021, 10, -4 }, { 2, 10, 0 }, { 4269, 10, -3 } }, y { { 125, 10, -2 }, { 175, 10, -2 }, { 175, 10, -2 }, { 25, 10, -2 }, { 125, 10, -2 }, { 125, 10, -2 }, { -175, 10, -2 }, { 125, 10, -2 }, { 125, 10, -2 }, { -25, 10, -2 }, { 175, 10, -2 }, { 175, 10, -2 }, { -125, 10, -2 }, { 237, 10, -2 }, { 237, 10, -2 }, { -6, 10, -2 }, { 7751, 10, -4 }, { 7751, 10, -4 }, { 7751, 10, -4 }, { 7751, 10, -4 }, { 3326, 10, -4 }, { -3577, 10, -4 }, { 2225, 10, -3 }, { 2225, 10, -3 }, { 2225, 10, -3 }, { 2225, 10, -3 }, { -18326, 10, -4 }, { -11423, 10, -4 }, { 156, 10, -2 }, { 156, 10, -2 }, { -237, 10, -2 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 386, 10, -1 } }, { 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 6 }, { 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 6 }, { 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 3 }, { 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 '00000371E06038000000000000004000000000000000000000000000 00000000000000000000001A00000800000000A080020000000002000000000000000000000000 000000000000000110000000000000000000000100000000000000000000000000000000000000 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/3C2H6O2.Sb/c3*3-1-2-4;/h3*3-4H,1-2H2;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "ACNJFKZKVLVTPX-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 "307.01415" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C6H18O6Sb" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "307.96" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C(CO)O.C(CO)O.C(CO)O.[Sb]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C(CO)O.C(CO)O.C(CO)O.[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 { 121, 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 "307.01415" } }, count { heavy-atom 13, 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 } } }