PC-Compounds ::= { { id { id cid 53384541 }, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, element { mo, mo, mo, mo, mo, mo, mo, mo, mo, mo, mo, mo, p, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, h, h, h }, charge { { aid 18, value -2 }, { aid 19, value -2 }, { aid 20, value -2 }, { aid 21, value -2 }, { aid 22, value -2 }, { aid 23, value -2 }, { aid 24, value -2 }, { aid 25, value -2 }, { aid 26, value -2 }, { aid 27, value -2 }, { aid 28, value -2 }, { aid 29, value -2 }, { aid 30, value -2 }, { aid 31, value -2 }, { aid 32, value -2 }, { aid 33, value -2 }, { aid 34, value -2 }, { aid 35, value -2 }, { aid 36, value -2 }, { aid 37, value -2 }, { aid 38, value -2 }, { aid 39, value -2 }, { aid 40, value -2 }, { aid 41, value -2 }, { aid 42, value -2 }, { aid 43, value -2 }, { aid 44, value -2 }, { aid 45, value -2 }, { aid 46, value -2 }, { aid 47, value -2 }, { aid 48, value -2 }, { aid 49, value -2 }, { aid 50, value -2 }, { aid 51, value -2 }, { aid 52, value -2 }, { aid 53, value -2 } } }, bonds { aid1 { 13, 13, 13, 13, 14, 15, 16 }, aid2 { 14, 15, 16, 17, 54, 55, 56 }, order { single, single, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 73059, 10, -4 }, { 98059, 10, -4 }, { 123059, 10, -4 }, { 148059, 10, -4 }, { 1153, 10, -3 }, { 48059, 10, -4 }, { 73059, 10, -4 }, { 98059, 10, -4 }, { 123059, 10, -4 }, { 148059, 10, -4 }, { 1153, 10, -3 }, { 48059, 10, -4 }, { 1403, 10, -3 }, { 2269, 10, -3 }, { 5369, 10, -4 }, { 903, 10, -3 }, { 1903, 10, -3 }, { 1153, 10, -3 }, { 73059, 10, -4 }, { 98059, 10, -4 }, { 123059, 10, -4 }, { 148059, 10, -4 }, { 1153, 10, -3 }, { 48059, 10, -4 }, { 48059, 10, -4 }, { 73059, 10, -4 }, { 98059, 10, -4 }, { 123059, 10, -4 }, { 148059, 10, -4 }, { 48059, 10, -4 }, { 73059, 10, -4 }, { 98059, 10, -4 }, { 123059, 10, -4 }, { 148059, 10, -4 }, { 48059, 10, -4 }, { 98059, 10, -4 }, { 1153, 10, -3 }, { 98059, 10, -4 }, { 123059, 10, -4 }, { 148059, 10, -4 }, { 1153, 10, -3 }, { 48059, 10, -4 }, { 73059, 10, -4 }, { 73059, 10, -4 }, { 98059, 10, -4 }, { 123059, 10, -4 }, { 148059, 10, -4 }, { 48059, 10, -4 }, { 73059, 10, -4 }, { 98059, 10, -4 }, { 123059, 10, -4 }, { 148059, 10, -4 }, { 1153, 10, -3 }, { 28059, 10, -4 }, { 0, 10, 0 }, { 1213, 10, -3 } }, y { { 125, 10, -2 }, { 0, 10, 0 }, { 125, 10, -2 }, { 125, 10, -2 }, { 28655, 10, -4 }, { 375, 10, -2 }, { 375, 10, -2 }, { 25, 10, -1 }, { 375, 10, -2 }, { 375, 10, -2 }, { 3655, 10, -4 }, { 125, 10, -2 }, { 62315, 10, -4 }, { 67315, 10, -4 }, { 57315, 10, -4 }, { 70976, 10, -4 }, { 53655, 10, -4 }, { 196345, 10, -4 }, { 625, 10, -2 }, { 5, 10, 0 }, { 625, 10, -2 }, { 625, 10, -2 }, { 96345, 10, -4 }, { 625, 10, -2 }, { 875, 10, -2 }, { 875, 10, -2 }, { 75, 10, -1 }, { 875, 10, -2 }, { 875, 10, -2 }, { 1125, 10, -2 }, { 1125, 10, -2 }, { 1, 10, 1 }, { 1125, 10, -2 }, { 1125, 10, -2 }, { 1375, 10, -2 }, { 2, 10, 1 }, { 121345, 10, -4 }, { 125, 10, -1 }, { 1375, 10, -2 }, { 1375, 10, -2 }, { 171345, 10, -4 }, { 1625, 10, -2 }, { 1375, 10, -2 }, { 1625, 10, -2 }, { 15, 10, 0 }, { 1625, 10, -2 }, { 1625, 10, -2 }, { 1875, 10, -2 }, { 1875, 10, -2 }, { 175, 10, -1 }, { 1875, 10, -2 }, { 1875, 10, -2 }, { 146345, 10, -4 }, { 64215, 10, -4 }, { 60415, 10, -4 }, { 76345, 10, -4 } } } } } }, charge -72, 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 { 498, 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 40 }, { 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 3 }, { 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 0 }, { 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 '0000037100003E020000000000400000000000000000000000000000 000000000000000000000000000008200000000000000000000000100040000000800000000000 000000000000000000000000000000000000000000000000000000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "molybdenum;oxygen(2-);phosphoric acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "molybdenum;oxygen(2-);phosphoric acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "molybdenum;oxygen(2-);phosphoric acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "molybdenum;oxygen(2-);phosphoric acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "molybdenum;oxygen(2-);phosphoric acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "molybdenum;oxygen(2-);phosphoric acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/12Mo.H3O4P.36O/c;;;;;;;;;;;;1-5(2,3)4;;;;;;;;;;;; ;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;;;(H3,1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;; ;;;;;;;;/q;;;;;;;;;;;;;36*-2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "FEFSFHGZSNHJEL-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 "1823.663240" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "H3Mo12O40P-72" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.08.13" }, value sval "1825.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2 ].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2 ].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2 ].OP(=O)(O)O.[Mo].[Mo].[Mo].[Mo].[Mo].[Mo].[Mo].[Mo].[Mo].[Mo].[Mo].[Mo]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2 ].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2 ].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2 ].OP(=O)(O)O.[Mo].[Mo].[Mo].[Mo].[Mo].[Mo].[Mo].[Mo].[Mo].[Mo].[Mo].[Mo]" }, { 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 { 114, 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 "1848.65867" } }, count { heavy-atom 53, 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 49, tautomers -1 } } }