PC-Compounds ::= { { id { id cid 152122 }, 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 }, element { rh, rh, 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 }, charge { { aid 1, value 2 }, { aid 2, value 2 }, { aid 3, value -1 }, { aid 4, value -1 }, { aid 5, value -1 }, { aid 6, value -1 } } }, bonds { aid1 { 3, 4, 5, 6, 7, 8, 9, 10, 11, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 13, 14, 14, 14, 14 }, aid2 { 15, 16, 17, 18, 15, 16, 17, 18, 15, 19, 20, 21, 16, 22, 23, 24, 17, 25, 26, 27, 18, 28, 29, 30 }, order { single, single, single, single, double, double, double, double, 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 }, conformers { { x { { 3135, 10, -3 }, { 3135, 10, -3 }, { 4001, 10, -3 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 2269, 10, -3 }, { 48671, 10, -4 }, { 1403, 10, -3 }, { 48671, 10, -4 }, { 1403, 10, -3 }, { 57331, 10, -4 }, { 5369, 10, -4 }, { 57331, 10, -4 }, { 5369, 10, -4 }, { 48671, 10, -4 }, { 1403, 10, -3 }, { 48671, 10, -4 }, { 1403, 10, -3 }, { 60431, 10, -4 }, { 627, 10, -2 }, { 54231, 10, -4 }, { 8469, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 60431, 10, -4 }, { 627, 10, -2 }, { 54231, 10, -4 }, { 8469, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 } }, y { { 1, 10, 0 }, { 50369, 10, -4 }, { 15, 10, -1 }, { 15, 10, -1 }, { 55369, 10, -4 }, { 55369, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 40369, 10, -4 }, { 40369, 10, -4 }, { 15, 10, -1 }, { 15, 10, -1 }, { 55369, 10, -4 }, { 55369, 10, -4 }, { 1, 10, 0 }, { 1, 10, 0 }, { 50369, 10, -4 }, { 50369, 10, -4 }, { 9631, 10, -4 }, { 181, 10, -2 }, { 20369, 10, -4 }, { 20369, 10, -4 }, { 181, 10, -2 }, { 9631, 10, -4 }, { 5, 10, 0 }, { 58469, 10, -4 }, { 60739, 10, -4 }, { 60739, 10, -4 }, { 58469, 10, -4 }, { 5, 10, 0 } } } } } }, 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 { 255, 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 8 }, { 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 '00000371C0703C000000000000100000000000000000000000000000 00000000000000000000001A000000000000008080000208000000000800009008000000000000 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 "rhodium(2+);tetraacetate" }, { 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 "rhodium(2+);tetraacetate" }, { 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 "rhodium(2+);tetraacetate" }, { 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 "rhodium(2+);tetraacetate" }, { 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 "rhodium(2+);tetraethanoate" }, { 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 "rhodium(2+);tetraacetate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/4C2H4O2.2Rh/c4*1-2(3)4;;/h4*1H3,(H,3,4);;/q;;;;2* +2/p-4" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "SYBXSZMNKDOUCA-UHFFFAOYSA-J" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "441.86421" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C8H12O8Rh2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "441.99" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Rh+2].[Rh+2]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Rh+2].[Rh+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 { 161, 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 "441.86421" } }, count { heavy-atom 18, 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 6, tautomers -1 } } }