PC-Compounds ::= { { id { id cid 21902690 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 }, element { fe, fe, cr, cr, cr, o, o, o, o, o, o, o, o, o, o, o, o }, charge { { aid 1, value 3 }, { aid 2, value 3 }, { aid 6, value -1 }, { aid 7, value -1 }, { aid 8, value -1 }, { aid 9, value -1 }, { aid 10, value -1 }, { aid 11, value -1 } } }, bonds { aid1 { 3, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 5 }, aid2 { 6, 7, 12, 13, 8, 9, 14, 15, 10, 11, 16, 17 }, order { single, single, double, double, single, single, double, double, single, single, double, double } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 }, conformers { { x { { 43801, 10, -4 }, { 77262, 10, -4 }, { 60532, 10, -4 }, { 87262, 10, -4 }, { 27071, 10, -4 }, { 50872, 10, -4 }, { 70191, 10, -4 }, { 77262, 10, -4 }, { 87262, 10, -4 }, { 34142, 10, -4 }, { 4639, 10, -3 }, { 57944, 10, -4 }, { 6312, 10, -3 }, { 97262, 10, -4 }, { 87262, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 } }, y { { -8706, 10, -4 }, { 26, 10, -3 }, { -4223, 10, -4 }, { 1026, 10, -3 }, { -13189, 10, -4 }, { -1635, 10, -4 }, { -6811, 10, -4 }, { 1026, 10, -3 }, { 26, 10, -3 }, { -6118, 10, -4 }, { -18365, 10, -4 }, { -13882, 10, -4 }, { 5436, 10, -4 }, { 1026, 10, -3 }, { 2026, 10, -3 }, { -2026, 10, -3 }, { -6118, 10, -4 } } } } } }, 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 { 622, 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 12 }, { 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 0 }, { 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 '0000037100003C00000000A000000000000000000000000000000000 000000000000000000000000000000000000000000000000000000000000000000000000000000 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 "diferric;dioxido(dioxo)chromium" }, { 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 "dioxido(dioxo)chromium;iron(3+)" }, { 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 "dioxido(dioxo)chromium;iron(3+)" }, { 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 "dioxido(dioxo)chromium;iron(3+)" }, { 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 "bis(oxidanidyl)-bis(oxidanylidene)chromium;iron(3+)" }, { 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 "diferric;diketo(dioxido)chromium" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/3Cr.2Fe.12O/q;;;2*+3;;;;;;;6*-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "OXLBLZDGMWMXSM-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "459.630361" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "Cr3Fe2O12" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "459.67" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[O-][Cr](=O)(=O)[O-].[O-][Cr](=O)(=O)[O-].[O-][Cr](=O)(=O) [O-].[Fe+3].[Fe+3]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[O-][Cr](=O)(=O)[O-].[O-][Cr](=O)(=O)[O-].[O-][Cr](=O)(=O) [O-].[Fe+3].[Fe+3]" }, { 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 { 241, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "459.630361" } }, count { heavy-atom 17, 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 5, tautomers -1 } } }