PC-Compounds ::= { { id { id cid 60208219 }, 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, 58 }, element { ca, mg, 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, h, h }, charge { { aid 1, value 2 } }, radical { { aid 2, type triplet } } }, bonds { aid1 { 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 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, 58, 22, 6, 7, 23, 24, 8, 25, 26, 9, 27, 28, 10, 29, 30, 11, 31, 32, 12, 33, 34, 13, 35, 36, 14, 37, 38, 15, 39, 40, 16, 41, 42, 17, 43, 44, 18, 45, 46, 19, 47, 48, 20, 49, 50, 21, 51, 52, 22, 53, 54, 55, 56, 57 }, order { single, single, 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, 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, 57, 58 }, conformers { { x { { 80812, 10, -4 }, { 80812, 10, -4 }, { 5369, 10, -4 }, { 1403, 10, -3 }, { 91972, 10, -4 }, { 83312, 10, -4 }, { 100632, 10, -4 }, { 74651, 10, -4 }, { 109292, 10, -4 }, { 65991, 10, -4 }, { 117953, 10, -4 }, { 57331, 10, -4 }, { 126613, 10, -4 }, { 48671, 10, -4 }, { 135273, 10, -4 }, { 4001, 10, -3 }, { 143933, 10, -4 }, { 3135, 10, -3 }, { 152594, 10, -4 }, { 2269, 10, -3 }, { 161254, 10, -4 }, { 1403, 10, -3 }, { 95957, 10, -4 }, { 87987, 10, -4 }, { 79326, 10, -4 }, { 87297, 10, -4 }, { 96647, 10, -4 }, { 104617, 10, -4 }, { 78637, 10, -4 }, { 70666, 10, -4 }, { 113278, 10, -4 }, { 105307, 10, -4 }, { 62006, 10, -4 }, { 69976, 10, -4 }, { 113967, 10, -4 }, { 121938, 10, -4 }, { 61316, 10, -4 }, { 53346, 10, -4 }, { 130598, 10, -4 }, { 122628, 10, -4 }, { 44685, 10, -4 }, { 52656, 10, -4 }, { 131288, 10, -4 }, { 139258, 10, -4 }, { 43996, 10, -4 }, { 36025, 10, -4 }, { 147919, 10, -4 }, { 139948, 10, -4 }, { 27365, 10, -4 }, { 35335, 10, -4 }, { 148608, 10, -4 }, { 156579, 10, -4 }, { 26675, 10, -4 }, { 18705, 10, -4 }, { 164354, 10, -4 }, { 166623, 10, -4 }, { 158154, 10, -4 }, { 0, 10, 0 } }, y { { 0, 10, 0 }, { 25, 10, -1 }, { 65, 10, -1 }, { 5, 10, 0 }, { 65, 10, -1 }, { 6, 10, 0 }, { 6, 10, 0 }, { 65, 10, -1 }, { 65, 10, -1 }, { 6, 10, 0 }, { 6, 10, 0 }, { 65, 10, -1 }, { 65, 10, -1 }, { 6, 10, 0 }, { 6, 10, 0 }, { 65, 10, -1 }, { 65, 10, -1 }, { 6, 10, 0 }, { 6, 10, 0 }, { 65, 10, -1 }, { 65, 10, -1 }, { 6, 10, 0 }, { 6975, 10, -3 }, { 6975, 10, -3 }, { 5525, 10, -3 }, { 5525, 10, -3 }, { 5525, 10, -3 }, { 5525, 10, -3 }, { 6975, 10, -3 }, { 6975, 10, -3 }, { 6975, 10, -3 }, { 6975, 10, -3 }, { 5525, 10, -3 }, { 5525, 10, -3 }, { 5525, 10, -3 }, { 5525, 10, -3 }, { 6975, 10, -3 }, { 6975, 10, -3 }, { 6975, 10, -3 }, { 6975, 10, -3 }, { 5525, 10, -3 }, { 5525, 10, -3 }, { 5525, 10, -3 }, { 5525, 10, -3 }, { 6975, 10, -3 }, { 6975, 10, -3 }, { 6975, 10, -3 }, { 6975, 10, -3 }, { 5525, 10, -3 }, { 5525, 10, -3 }, { 5525, 10, -3 }, { 5525, 10, -3 }, { 6975, 10, -3 }, { 6975, 10, -3 }, { 59631, 10, -4 }, { 681, 10, -2 }, { 70369, 10, -4 }, { 619, 10, -2 } } } } } }, charge 2, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 202, 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 2 }, { 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 1 }, { 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 16 }, { 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 '00000371F07830000000280000000000000000000000000000000000 00000000000000000000001A000008000008008080000208000002000800009008000000000000 0000000100000000001200000000400004000000000188C8A08000000000000000000000000000 000000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C18H36O2.Ca.Mg/c1-2-3-4-5-6-7-8-9-10-11-12-13-14- 15-16-17-18(19)20;;/h2-17H2,1H3,(H,19,20);;/q;+2;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "FDBIKVHRYHTBHI-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 "348.2191629" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C18H36CaMgO2+2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "348.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCCCCCCCCCC(=O)O.[Mg].[Ca+2]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCCCCCCCCCC(=O)O.[Mg].[Ca+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 { 373, 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 "348.2191629" } }, count { heavy-atom 22, 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 3, tautomers -1 } } }