PC-Compounds ::= {
  {
    id {
      id cid 17790949
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22
      },
      aid2 {
        15,
        19,
        16,
        20,
        15,
        16,
        17,
        21,
        18,
        22,
        8,
        9,
        13,
        15,
        10,
        14,
        16,
        11,
        23,
        24,
        12,
        25,
        26,
        12,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        19,
        21,
        37,
        20,
        22,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46
      },
      order {
        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,
        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 7,
        above 8,
        top 9,
        bottom 13,
        below 15,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 7,
        top 10,
        bottom 14,
        below 16,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 17,
        above 5,
        top 19,
        bottom 21,
        below 37,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 18,
        above 6,
        top 20,
        bottom 22,
        below 38,
        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
        },
        conformers {
          {
            x {
              { 8232, 10, -3 },
              { 4366, 10, -3 },
              { 6732, 10, -3 },
              { 4366, 10, -3 },
              { 105981, 10, -4 },
              { 2, 10, 0 },
              { 6732, 10, -3 },
              { 5866, 10, -3 },
              { 75981, 10, -4 },
              { 5866, 10, -3 },
              { 75981, 10, -4 },
              { 6732, 10, -3 },
              { 6232, 10, -3 },
              { 5366, 10, -3 },
              { 7232, 10, -3 },
              { 4866, 10, -3 },
              { 9732, 10, -3 },
              { 2866, 10, -3 },
              { 8732, 10, -3 },
              { 3366, 10, -3 },
              { 105981, 10, -4 },
              { 2866, 10, -3 },
              { 82087, 10, -4 },
              { 78101, 10, -4 },
              { 52554, 10, -4 },
              { 5654, 10, -3 },
              { 78101, 10, -4 },
              { 82087, 10, -4 },
              { 63335, 10, -4 },
              { 71306, 10, -4 },
              { 6769, 10, -3 },
              { 5922, 10, -3 },
              { 56951, 10, -4 },
              { 5903, 10, -3 },
              { 5056, 10, -3 },
              { 48291, 10, -4 },
              { 95716, 10, -4 },
              { 24276, 10, -4 },
              { 88397, 10, -4 },
              { 81494, 10, -4 },
              { 34737, 10, -4 },
              { 27834, 10, -4 },
              { 112087, 10, -4 },
              { 10386, 10, -3 },
              { 2654, 10, -3 },
              { 34766, 10, -4 }
            },
            y {
              { 1366, 10, -3 },
              { -866, 10, -3 },
              { 2232, 10, -3 },
              { 866, 10, -3 },
              { 1732, 10, -3 },
              { -2232, 10, -3 },
              { 5, 10, -1 },
              { -0, 10, 0 },
              { -0, 10, 0 },
              { -1, 10, 0 },
              { -1, 10, 0 },
              { -15, 10, -1 },
              { 1366, 10, -3 },
              { 866, 10, -3 },
              { 1366, 10, -3 },
              { -0, 10, 0 },
              { 2232, 10, -3 },
              { -1732, 10, -3 },
              { 2232, 10, -3 },
              { -866, 10, -3 },
              { 2732, 10, -3 },
              { -2732, 10, -3 },
              { -1077, 10, -4 },
              { 5826, 10, -4 },
              { -8923, 10, -4 },
              { -15826, 10, -4 },
              { -15826, 10, -4 },
              { -8923, 10, -4 },
              { -1975, 10, -3 },
              { -1975, 10, -3 },
              { 1676, 10, -3 },
              { 1903, 10, -3 },
              { 1056, 10, -3 },
              { 1176, 10, -3 },
              { 1403, 10, -3 },
              { 556, 10, -3 },
              { 16332, 10, -4 },
              { -12936, 10, -4 },
              { 28426, 10, -4 },
              { 24441, 10, -4 },
              { -2554, 10, -4 },
              { -654, 10, -3 },
              { 28397, 10, -4 },
              { 33147, 10, -4 },
              { -33147, 10, -4 },
              { -28397, 10, -4 }
            },
            style {
              annotation {
                wavy,
                wavy,
                wavy,
                wavy
              },
              aid1 {
                7,
                8,
                17,
                18
              },
              aid2 {
                13,
                14,
                19,
                20
              }
            }
          }
        }
      }
    },
    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 "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 422, 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 "2021.05.07"
        },
        value ival 6
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        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 "2021.05.07"
        },
        value ival 8
      },
      {
        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 "2021.05.07"
        },
        value binary '00000371E07838000000000000000000000012240000000000003000
00000000000000000000001A00000000000E14A080020208000004000800009008000000000000
00000001000000010012000000020000050000020001CBC8E08F80000000000000000000000000
200000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "bis(oxiran-2-ylmethyl)
 1,2-dimethylcyclohexane-1,2-dicarboxylate"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "1,2-dimethylcyclohexane-1,2-dicarboxylic acid
 bis(2-oxiranylmethyl) ester"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "bis(oxiran-2-ylmethyl)
 1,2-dimethylcyclohexane-1,2-dicarboxylate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "bis(oxiran-2-ylmethyl)
 1,2-dimethylcyclohexane-1,2-dicarboxylate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "bis(oxiran-2-ylmethyl)
 1,2-dimethylcyclohexane-1,2-dicarboxylate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "1,2-dimethylcyclohexane-1,2-dicarboxylic acid diglycidyl
 ester"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C16H24O6/c1-15(13(17)21-9-11-7-19-11)5-3-4-6-16(1
5,2)14(18)22-10-12-8-20-12/h11-12H,3-10H2,1-2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "NXDDSYVNXMNYOO-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.05.07"
        },
        value fval { 16, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "312.15728848"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C16H24O6"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "312.36"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1(CCCCC1(C)C(=O)OCC2CO2)C(=O)OCC3CO3"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1(CCCCC1(C)C(=O)OCC2CO2)C(=O)OCC3CO3"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 777, 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 "312.15728848"
      }
    },
    count {
      heavy-atom 22,
      atom-chiral 4,
      atom-chiral-def 0,
      atom-chiral-undef 4,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}