PC-Compounds ::= { { id { id cid 22388809 }, 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, 57 }, element { ni, o, o, o, o, c, c, c, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 1, value 2 }, { aid 2, value -1 }, { aid 3, value -1 } } }, bonds { aid1 { 2, 3, 4, 5, 6, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 22, 23, 22, 23, 8, 12, 13, 14, 9, 15, 16, 17, 10, 24, 25, 11, 26, 27, 18, 20, 28, 19, 21, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 22, 48, 49, 23, 50, 51, 52, 53, 54, 55, 56, 57 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 8, top 18, bottom 20, below 28, parity any, type tetrahedral }, tetrahedral { center 11, above 9, top 19, bottom 21, below 29, parity any, type tetrahedral } }, 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, 57 }, conformers { { x { { 80622, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 97942, 10, -4 }, { 2866, 10, -3 }, { 132583, 10, -4 }, { 3732, 10, -3 }, { 123923, 10, -4 }, { 45981, 10, -4 }, { 115263, 10, -4 }, { 2, 10, 0 }, { 2366, 10, -3 }, { 3366, 10, -3 }, { 141244, 10, -4 }, { 137583, 10, -4 }, { 127583, 10, -4 }, { 54641, 10, -4 }, { 106603, 10, -4 }, { 45981, 10, -4 }, { 115263, 10, -4 }, { 63301, 10, -4 }, { 97942, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 127908, 10, -4 }, { 119938, 10, -4 }, { 5135, 10, -3 }, { 109893, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 2903, 10, -3 }, { 2056, 10, -3 }, { 18291, 10, -4 }, { 28291, 10, -4 }, { 3676, 10, -3 }, { 3903, 10, -3 }, { 138144, 10, -4 }, { 146613, 10, -4 }, { 144344, 10, -4 }, { 142953, 10, -4 }, { 140683, 10, -4 }, { 132214, 10, -4 }, { 122214, 10, -4 }, { 124483, 10, -4 }, { 132953, 10, -4 }, { 58626, 10, -4 }, { 50656, 10, -4 }, { 110588, 10, -4 }, { 102617, 10, -4 }, { 39781, 10, -4 }, { 45981, 10, -4 }, { 52181, 10, -4 }, { 109063, 10, -4 }, { 115263, 10, -4 }, { 121463, 10, -4 } }, y { { 67, 10, -3 }, { 567, 10, -3 }, { 567, 10, -3 }, { -933, 10, -3 }, { -933, 10, -3 }, { 67, 10, -3 }, { 67, 10, -3 }, { 567, 10, -3 }, { 567, 10, -3 }, { 67, 10, -3 }, { 67, 10, -3 }, { -433, 10, -3 }, { 933, 10, -3 }, { -799, 10, -3 }, { -433, 10, -3 }, { 933, 10, -3 }, { -799, 10, -3 }, { 567, 10, -3 }, { 567, 10, -3 }, { -933, 10, -3 }, { -933, 10, -3 }, { 67, 10, -3 }, { 67, 10, -3 }, { 10419, 10, -4 }, { 10419, 10, -4 }, { 10419, 10, -4 }, { 10419, 10, -4 }, { -243, 10, -3 }, { -243, 10, -3 }, { 1039, 10, -4 }, { -743, 10, -3 }, { -9699, 10, -4 }, { 1243, 10, -3 }, { 147, 10, -2 }, { 623, 10, -3 }, { -1109, 10, -3 }, { -1336, 10, -3 }, { -489, 10, -3 }, { -9699, 10, -4 }, { -743, 10, -3 }, { 1039, 10, -4 }, { 623, 10, -3 }, { 147, 10, -2 }, { 1243, 10, -3 }, { -489, 10, -3 }, { -1336, 10, -3 }, { -1109, 10, -3 }, { 10419, 10, -4 }, { 10419, 10, -4 }, { 10419, 10, -4 }, { 10419, 10, -4 }, { -933, 10, -3 }, { -1553, 10, -3 }, { -933, 10, -3 }, { -933, 10, -3 }, { -1553, 10, -3 }, { -933, 10, -3 } }, style { annotation { wavy, wavy }, aid1 { 10, 11 }, aid2 { 20, 21 } } } } } }, charge 0, 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 { 128, 10, 0 } }, { 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 4 }, { 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 0 }, { 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 6 }, { 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 '00000371F07838000000000800000000000000000000000000000000 00000000000000000000001A00000000000F008080000208000000000800009008000000000000 000000010000000000120000000000000400000000018848100F00000000000000000000000000 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 "nickelous;3,5,5-trimethylhexanoate" }, { 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 "nickel(2+);3,5,5-trimethylhexanoate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "nickel(2+);3,5,5-trimethylhexanoate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "nickel(2+);3,5,5-trimethylhexanoate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "nickel(2+);3,5,5-trimethylhexanoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "nickelous;3,5,5-trimethylhexanoate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/2C9H18O2.Ni/c2*1-7(5-8(10)11)6-9(2,3)4;/h2*7H,5-6 H2,1-4H3,(H,10,11);/q;;+2/p-2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "XMNBMKALIBDRCB-UHFFFAOYSA-L" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "372.181051" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C18H34NiO4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "373.2" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(CC(=O)[O-])CC(C)(C)C.CC(CC(=O)[O-])CC(C)(C)C.[Ni+2]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(CC(=O)[O-])CC(C)(C)C.CC(CC(=O)[O-])CC(C)(C)C.[Ni+2]" }, { 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 { 803, 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 "372.181051" } }, count { heavy-atom 23, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 3, tautomers -1 } } }