PC-Compounds ::= { { id { id cid 58906744 }, 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 }, element { pd, 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, h, h, h, h, h, h }, charge { { aid 7, value -1 }, { aid 8, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 1, 2, 2, 3, 3, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 13, 13, 13, 14, 14, 14 }, aid2 { 2, 3, 4, 7, 8, 11, 19, 12, 20, 11, 12, 9, 15, 16, 10, 17, 18, 21, 22, 23, 24, 25, 26, 13, 14, 27, 28, 29, 30, 31, 32 }, order { complex, complex, double, complex, complex, single, single, single, single, double, double, 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, 32 }, conformers { { x { { 3989, 10, -3 }, { 48551, 10, -4 }, { 37811, 10, -4 }, { 47322, 10, -4 }, { 57211, 10, -4 }, { 54753, 10, -4 }, { 29945, 10, -4 }, { 35823, 10, -4 }, { 2, 10, 0 }, { 31756, 10, -4 }, { 57211, 10, -4 }, { 45243, 10, -4 }, { 65871, 10, -4 }, { 43164, 10, -4 }, { 26302, 10, -4 }, { 26479, 10, -4 }, { 29863, 10, -4 }, { 41487, 10, -4 }, { 48551, 10, -4 }, { 31915, 10, -4 }, { 20648, 10, -4 }, { 13834, 10, -4 }, { 19352, 10, -4 }, { 26092, 10, -4 }, { 29234, 10, -4 }, { 3742, 10, -3 }, { 68971, 10, -4 }, { 71241, 10, -4 }, { 62771, 10, -4 }, { 49228, 10, -4 }, { 41875, 10, -4 }, { 37099, 10, -4 } }, y { { -3992, 10, -4 }, { 1008, 10, -4 }, { 579, 10, -3 }, { -10683, 10, -4 }, { -13992, 10, -4 }, { 9391, 10, -4 }, { -2946, 10, -4 }, { -13127, 10, -4 }, { -1901, 10, -4 }, { -22263, 10, -4 }, { -3992, 10, -4 }, { 12481, 10, -4 }, { 1008, 10, -4 }, { 22263, 10, -4 }, { -7963, 10, -4 }, { 2194, 10, -4 }, { -14836, 10, -4 }, { -15649, 10, -4 }, { 7208, 10, -4 }, { 7706, 10, -4 }, { 4265, 10, -4 }, { -1253, 10, -4 }, { -8067, 10, -4 }, { -19741, 10, -4 }, { -27927, 10, -4 }, { -24784, 10, -4 }, { -4361, 10, -4 }, { 4108, 10, -4 }, { 6378, 10, -4 }, { 23552, 10, -4 }, { 28327, 10, -4 }, { 20974, 10, -4 } } } } } }, charge -2, 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 { 939, 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 7 }, { 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 2 }, { 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 '00000371E07038000000000000080000000000000000000000000000 00000000000000000000001A000008000000008080000208000002000800009008000000000000 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 "acetic acid;ethane;oxopalladium" }, { 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 "acetic acid;ethane;oxopalladium" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "acetic acid;ethane;oxopalladium" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "acetic acid;ethane;oxopalladium" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethane;ethanoic acid;oxidanylidenepalladium" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "acetic acid;ethane;ketopalladium" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/2C2H4O2.2C2H5.O.Pd/c2*1-2(3)4;2*1-2;;/h2*1H3,(H,3 ,4);2*1H2,2H3;;/q;;2*-1;;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "AKUNVRPJXNYUPX-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 "300.01890" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C8H18O5Pd-2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.08.13" }, value sval "300.65" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C[CH2-].C[CH2-].CC(=O)O.CC(=O)O.O=[Pd]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C[CH2-].C[CH2-].CC(=O)O.CC(=O)O.O=[Pd]" }, { 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 { 917, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "300.01890" } }, count { heavy-atom 14, 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 } } }