PC-Compounds ::= {
  {
    id {
      id cid 17786614
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21
      },
      aid2 {
        14,
        18,
        15,
        19,
        16,
        20,
        17,
        21,
        14,
        15,
        8,
        10,
        14,
        22,
        11,
        15,
        23,
        10,
        12,
        13,
        24,
        25,
        26,
        12,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        18,
        20,
        34,
        19,
        21,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43
      },
      order {
        single,
        single,
        single,
        single,
        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
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 8,
        top 10,
        bottom 14,
        below 22,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 7,
        top 11,
        bottom 15,
        below 23,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 10,
        top 12,
        bottom 13,
        below 24,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 16,
        above 3,
        top 18,
        bottom 20,
        below 34,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 17,
        above 4,
        top 19,
        bottom 21,
        below 35,
        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
        },
        conformers {
          {
            x {
              { 81962, 10, -4 },
              { 4732, 10, -3 },
              { 100622, 10, -4 },
              { 25, 10, -1 },
              { 64641, 10, -4 },
              { 55981, 10, -4 },
              { 73301, 10, -4 },
              { 64641, 10, -4 },
              { 81962, 10, -4 },
              { 81962, 10, -4 },
              { 64641, 10, -4 },
              { 73301, 10, -4 },
              { 90622, 10, -4 },
              { 73301, 10, -4 },
              { 55981, 10, -4 },
              { 90622, 10, -4 },
              { 3, 10, 0 },
              { 81962, 10, -4 },
              { 3866, 10, -3 },
              { 95622, 10, -4 },
              { 2, 10, 0 },
              { 78671, 10, -4 },
              { 64641, 10, -4 },
              { 87331, 10, -4 },
              { 88067, 10, -4 },
              { 84082, 10, -4 },
              { 58535, 10, -4 },
              { 6252, 10, -3 },
              { 69316, 10, -4 },
              { 77287, 10, -4 },
              { 87522, 10, -4 },
              { 95991, 10, -4 },
              { 93722, 10, -4 },
              { 92226, 10, -4 },
              { 34384, 10, -4 },
              { 79841, 10, -4 },
              { 75856, 10, -4 },
              { 42646, 10, -4 },
              { 34675, 10, -4 },
              { 100371, 10, -4 },
              { 90872, 10, -4 },
              { 18923, 10, -4 },
              { 14174, 10, -4 }
            },
            y {
              { 567, 10, -3 },
              { -1433, 10, -3 },
              { 2067, 10, -3 },
              { -2299, 10, -3 },
              { 567, 10, -3 },
              { 67, 10, -3 },
              { -933, 10, -3 },
              { -1433, 10, -3 },
              { -2433, 10, -3 },
              { -1433, 10, -3 },
              { -2433, 10, -3 },
              { -2933, 10, -3 },
              { -2933, 10, -3 },
              { 67, 10, -3 },
              { -933, 10, -3 },
              { 2067, 10, -3 },
              { -1433, 10, -3 },
              { 1567, 10, -3 },
              { -933, 10, -3 },
              { 2933, 10, -3 },
              { -1433, 10, -3 },
              { -623, 10, -3 },
              { -813, 10, -3 },
              { -2123, 10, -3 },
              { -15407, 10, -4 },
              { -8504, 10, -4 },
              { -23253, 10, -4 },
              { -30156, 10, -4 },
              { -3408, 10, -3 },
              { -3408, 10, -3 },
              { -347, 10, -2 },
              { -3243, 10, -3 },
              { -23961, 10, -4 },
              { 14681, 10, -4 },
              { -18714, 10, -4 },
              { 21496, 10, -4 },
              { 14593, 10, -4 },
              { -4581, 10, -4 },
              { -4581, 10, -4 },
              { 33315, 10, -4 },
              { 33315, 10, -4 },
              { -8224, 10, -4 },
              { -16451, 10, -4 }
            },
            style {
              annotation {
                wavy,
                wavy,
                wavy,
                wavy,
                wavy
              },
              aid1 {
                7,
                8,
                9,
                16,
                17
              },
              aid2 {
                14,
                15,
                13,
                18,
                19
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2010.01.29"
        },
        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 { 409, 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 '00000371E07038000000000000000000000012240000000000003000
00000000000000000000001A00000000000D14A080020208000004000800009008000000000000
00000001000000010012000000020000050000020001CBC8F08E80000000000000008000040000
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)
 4-methylcyclohexane-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 "4-methylcyclohexane-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)
 4-methylcyclohexane-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)
 4-methylcyclohexane-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)
 4-methylcyclohexane-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 "4-methylcyclohexane-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/C15H22O6/c1-9-2-3-12(14(16)20-7-10-5-18-10)13(4-9
)15(17)21-8-11-6-19-11/h9-13H,2-8H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "CIRCNIFATDOFLQ-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 { 12, 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 "298.14163842"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C15H22O6"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "298.33"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1CCC(C(C1)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 "CC1CCC(C(C1)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 "298.14163842"
      }
    },
    count {
      heavy-atom 21,
      atom-chiral 5,
      atom-chiral-def 0,
      atom-chiral-undef 5,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}