PC-Compounds ::= { { id { id cid 16211945 }, 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, 59, 60, 61, 62, 63 }, element { o, o, o, o, c, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 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, 22, 22, 22, 23, 23 }, aid2 { 21, 57, 21, 22, 62, 23, 63, 6, 7, 24, 25, 8, 26, 27, 9, 28, 29, 10, 30, 31, 11, 32, 33, 12, 34, 35, 13, 36, 37, 14, 38, 39, 15, 40, 41, 16, 42, 43, 17, 44, 45, 18, 46, 47, 19, 48, 49, 20, 50, 51, 21, 52, 53, 54, 55, 56, 23, 58, 59, 60, 61 }, 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, 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, 59, 60, 61, 62, 63 }, conformers { { x { { 5369, 10, -4 }, { 1403, 10, -3 }, { 65991, 10, -4 }, { 91972, 10, -4 }, { 83312, 10, -4 }, { 91972, 10, -4 }, { 74651, 10, -4 }, { 100632, 10, -4 }, { 65991, 10, -4 }, { 109292, 10, -4 }, { 57331, 10, -4 }, { 117953, 10, -4 }, { 48671, 10, -4 }, { 126613, 10, -4 }, { 4001, 10, -3 }, { 135273, 10, -4 }, { 3135, 10, -3 }, { 143933, 10, -4 }, { 2269, 10, -3 }, { 152594, 10, -4 }, { 1403, 10, -3 }, { 74651, 10, -4 }, { 83312, 10, -4 }, { 79326, 10, -4 }, { 87297, 10, -4 }, { 95957, 10, -4 }, { 87987, 10, -4 }, { 78637, 10, -4 }, { 70666, 10, -4 }, { 96647, 10, -4 }, { 104617, 10, -4 }, { 62006, 10, -4 }, { 69976, 10, -4 }, { 113278, 10, -4 }, { 105307, 10, -4 }, { 61316, 10, -4 }, { 53346, 10, -4 }, { 113967, 10, -4 }, { 121938, 10, -4 }, { 44685, 10, -4 }, { 52656, 10, -4 }, { 130598, 10, -4 }, { 122628, 10, -4 }, { 43996, 10, -4 }, { 36025, 10, -4 }, { 131288, 10, -4 }, { 139258, 10, -4 }, { 27365, 10, -4 }, { 35335, 10, -4 }, { 147919, 10, -4 }, { 139948, 10, -4 }, { 26675, 10, -4 }, { 18705, 10, -4 }, { 149494, 10, -4 }, { 157963, 10, -4 }, { 155694, 10, -4 }, { 0, 10, 0 }, { 70666, 10, -4 }, { 78637, 10, -4 }, { 87297, 10, -4 }, { 79326, 10, -4 }, { 60622, 10, -4 }, { 97341, 10, -4 } }, y { { 49499, 10, -4 }, { 34499, 10, -4 }, { 9749, 10, -4 }, { 4749, 10, -4 }, { 44499, 10, -4 }, { 49499, 10, -4 }, { 49499, 10, -4 }, { 44499, 10, -4 }, { 44499, 10, -4 }, { 49499, 10, -4 }, { 49499, 10, -4 }, { 44499, 10, -4 }, { 44499, 10, -4 }, { 49499, 10, -4 }, { 49499, 10, -4 }, { 44499, 10, -4 }, { 44499, 10, -4 }, { 49499, 10, -4 }, { 49499, 10, -4 }, { 44499, 10, -4 }, { 44499, 10, -4 }, { 4749, 10, -4 }, { 9749, 10, -4 }, { 3975, 10, -3 }, { 3975, 10, -3 }, { 54248, 10, -4 }, { 54248, 10, -4 }, { 54248, 10, -4 }, { 54248, 10, -4 }, { 3975, 10, -3 }, { 3975, 10, -3 }, { 3975, 10, -3 }, { 3975, 10, -3 }, { 54248, 10, -4 }, { 54248, 10, -4 }, { 54248, 10, -4 }, { 54248, 10, -4 }, { 3975, 10, -3 }, { 3975, 10, -3 }, { 3975, 10, -3 }, { 3975, 10, -3 }, { 54248, 10, -4 }, { 54248, 10, -4 }, { 54248, 10, -4 }, { 54248, 10, -4 }, { 3975, 10, -3 }, { 3975, 10, -3 }, { 3975, 10, -3 }, { 3975, 10, -3 }, { 54248, 10, -4 }, { 54248, 10, -4 }, { 54248, 10, -4 }, { 54248, 10, -4 }, { 3913, 10, -3 }, { 41399, 10, -4 }, { 49868, 10, -4 }, { 46399, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 14499, 10, -4 }, { 14499, 10, -4 }, { 6649, 10, -4 }, { 7849, 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 { 196, 10, 0 } }, { 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 4 }, { 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 3 }, { 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 16 }, { 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 '00000371F07838000000000000000000000000000000000000000000 00000000000000000000001A00000800000800A080020208000002000800009008000000000000 0000000100000001101200000000400004000001000188C8A08000000000000000000000000000 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 "ethylene glycol;heptadecanoic acid" }, { 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 "ethane-1,2-diol;heptadecanoic acid" }, { 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 "ethane-1,2-diol;heptadecanoic acid" }, { 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 "ethane-1,2-diol;heptadecanoic acid" }, { 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 "ethane-1,2-diol;heptadecanoic acid" }, { 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 "ethylene glycol;heptadecanoic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C17H34O2.C2H6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14 -15-16-17(18)19;3-1-2-4/h2-16H2,1H3,(H,18,19);3-4H,1-2H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "QYJQHDWGURXGNL-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 "332.29265975" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C19H40O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "332.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCCCCCCCCCCCC(=O)O.C(CO)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCCCCCCCCCCCC(=O)O.C(CO)O" }, { 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 { 778, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "332.29265975" } }, count { heavy-atom 23, 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 2, tautomers -1 } } }