PC-Compounds ::= { { id { id cid 14781 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { ca, ca, ca, ca, ca, p, p, p, o, o, o, o, o, o, o, o, o, o, o, o, o, h }, charge { { aid 1, value 2 }, { aid 2, value 2 }, { aid 3, value 2 }, { aid 4, value 2 }, { aid 5, value 2 }, { aid 9, value -1 }, { aid 10, value -1 }, { aid 11, value -1 }, { aid 12, value -1 }, { aid 13, value -1 }, { aid 14, value -1 }, { aid 15, value -1 }, { aid 16, value -1 }, { aid 17, value -1 }, { aid 21, value -1 } } }, bonds { aid1 { 6, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 8, 21 }, aid2 { 9, 10, 11, 18, 12, 13, 14, 19, 15, 16, 17, 20, 22 }, order { single, single, single, double, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 3634, 10, -3 }, { 528, 10, -3 }, { 3028, 10, -3 }, { 25, 10, -1 }, { 0, 10, 0 }, { 1528, 10, -3 }, { 1, 10, 0 }, { 4, 10, 0 }, { 528, 10, -3 }, { 1528, 10, -3 }, { 2528, 10, -3 }, { 2, 10, 0 }, { 0, 10, 0 }, { 1, 10, 0 }, { 35, 10, -1 }, { 3134, 10, -3 }, { 45, 10, -1 }, { 1528, 10, -3 }, { 1, 10, 0 }, { 4866, 10, -3 }, { 4028, 10, -3 }, { 4338, 10, -3 } }, y { { 40981, 10, -4 }, { 60981, 10, -4 }, { 79641, 10, -4 }, { 1866, 10, -3 }, { 0, 10, 0 }, { 70981, 10, -4 }, { 1, 10, 0 }, { 2732, 10, -3 }, { 70981, 10, -4 }, { 60981, 10, -4 }, { 70981, 10, -4 }, { 1, 10, 0 }, { 1, 10, 0 }, { 0, 10, 0 }, { 1866, 10, -3 }, { 3232, 10, -3 }, { 35981, 10, -4 }, { 80981, 10, -4 }, { 2, 10, 0 }, { 2232, 10, -3 }, { 79641, 10, -4 }, { 8501, 10, -3 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 368, 10, -1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 13 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 0 }, { 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 "2021.10.14" }, value binary '0000037100003C030000080000000000000000000000000000000000 000000000000000000000000000008200000000000000000000000100040000000800000000000 000000000000000000000000000000000000000000000000000000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "pentacalcium;hydroxide;triphosphate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "pentacalcium;hydroxide;triphosphate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "pentacalcium;hydroxide;triphosphate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "pentacalcium;hydroxide;triphosphate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "pentacalcium;hydroxide;triphosphate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "pentacalcium;hydroxide;triphosphate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/5Ca.3H3O4P.H2O/c;;;;;3*1-5(2,3)4;/h;;;;;3*(H3,1,2 ,3,4);1H2/q5*+2;;;;/p-10" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "XYJRXVWERLGGKC-UHFFFAOYSA-D" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "501.675955" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "Ca5HO13P3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "502.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[OH-].[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[O-]P(=O)([O -])[O-].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[OH-].[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[O-]P(=O)([O -])[O-].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 26, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "501.675955" } }, 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 9, tautomers -1 } } }