PC-Compounds ::= {
  {
    id {
      id cid 59253450
    },
    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
      },
      element {
        o,
        o,
        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
      },
      isotope {
        {
          aid 16,
          value 2
        },
        {
          aid 17,
          value 2
        },
        {
          aid 18,
          value 2
        },
        {
          aid 20,
          value 2
        },
        {
          aid 21,
          value 2
        },
        {
          aid 22,
          value 2
        },
        {
          aid 23,
          value 2
        },
        {
          aid 24,
          value 2
        },
        {
          aid 25,
          value 2
        },
        {
          aid 26,
          value 2
        },
        {
          aid 28,
          value 2
        },
        {
          aid 29,
          value 2
        },
        {
          aid 30,
          value 2
        },
        {
          aid 31,
          value 2
        },
        {
          aid 32,
          value 2
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        14,
        14,
        14
      },
      aid2 {
        15,
        33,
        15,
        4,
        8,
        9,
        16,
        5,
        17,
        18,
        10,
        11,
        7,
        12,
        13,
        14,
        15,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        12,
        26,
        13,
        27,
        28,
        29,
        30,
        31,
        32
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 6,
        top 14,
        bottom 15,
        below 19,
        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
        },
        conformers {
          {
            x {
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 339, 10, -2 },
              { 4732, 10, -3 },
              { 2866, 10, -3 },
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 3112, 10, -3 },
              { 4352, 10, -3 },
              { 3112, 10, -3 },
              { 3732, 10, -3 },
              { 3178, 10, -3 },
              { 28074, 10, -4 },
              { 39726, 10, -4 },
              { 5352, 10, -3 },
              { 49441, 10, -4 },
              { 4732, 10, -3 },
              { 23291, 10, -4 },
              { 5135, 10, -3 },
              { 23291, 10, -4 },
              { 5135, 10, -3 },
              { 5135, 10, -3 },
              { 42881, 10, -4 },
              { 49081, 10, -4 },
              { 23291, 10, -4 }
            },
            y {
              { -38562, 10, -4 },
              { -23562, 10, -4 },
              { 26438, 10, -4 },
              { 16438, 10, -4 },
              { 6438, 10, -4 },
              { -13562, 10, -4 },
              { -23562, 10, -4 },
              { 35835, 10, -4 },
              { 26438, 10, -4 },
              { 1438, 10, -4 },
              { 1438, 10, -4 },
              { -8562, 10, -4 },
              { -8562, 10, -4 },
              { -28562, 10, -4 },
              { -28562, 10, -4 },
              { 26438, 10, -4 },
              { 16438, 10, -4 },
              { 16438, 10, -4 },
              { -29762, 10, -4 },
              { 41662, 10, -4 },
              { 33715, 10, -4 },
              { 37956, 10, -4 },
              { 26438, 10, -4 },
              { 20612, 10, -4 },
              { 32638, 10, -4 },
              { 4538, 10, -4 },
              { 4538, 10, -4 },
              { -11662, 10, -4 },
              { -11662, 10, -4 },
              { -31662, 10, -4 },
              { -33931, 10, -4 },
              { -23192, 10, -4 },
              { -41662, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic
              },
              aid1 {
                5,
                5,
                6,
                6,
                7,
                10,
                11
              },
              aid2 {
                10,
                11,
                12,
                13,
                14,
                12,
                13
              }
            }
          }
        }
      }
    },
    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 { 203, 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 2
      },
      {
        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 1
      },
      {
        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 4
      },
      {
        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 '00000371E07030000000000000000000000000000000000000003000
00000000000000010000001A00000800000D00809800320880000200880220D208000200002000
0008880100008808203280151080600024C00108880788C8E08EC0000000000000008000000000
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 "3,3,3-trideuterio-2-[2,3,6-trideuterio-4-[1,1,2,3,3,3-hexa
deuterio-2-(trideuteriomethyl)propyl]phenyl]propanoic 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 "3,3,3-trideuterio-2-[2,3,6-trideuterio-4-[1,1,2,3,3,3-hexa
deuterio-2-(trideuteriomethyl)propyl]phenyl]propanoic 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 "3,3,3-trideuterio-2-[2,3,6-trideuterio-4-[1,1,2,3,3,3-hexa
deuterio-2-(trideuteriomethyl)propyl]phenyl]propanoic 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 "3,3,3-trideuterio-2-[2,3,6-trideuterio-4-[1,1,2,3,3,3-hexa
deuterio-2-(trideuteriomethyl)propyl]phenyl]propanoic 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 "3,3,3-trideuterio-2-[2,3,6-trideuterio-4-[1,1,2,3,3,3-hexa
deuterio-2-(trideuteriomethyl)propyl]phenyl]propanoic 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 "3,3,3-trideuterio-2-[2,3,6-trideuterio-4-[1,1,2,3,3,3-hexa
deuterio-2-(trideuteriomethyl)propyl]phenyl]propionic 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/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/
h4-7,9-10H,8H2,1-3H3,(H,14,15)/i1D3,2D3,3D3,4D,6D,7D,8D2,9D"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "HEFNNWSXXWATRW-BLAQTNFBSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 35, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "221.224831002"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C13H18O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "221.37"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC(C)CC1=CC=C(C=C1)C(C)C(=O)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "[2H]C1=C(C(=C(C(=C1)C([2H])([2H])C([2H])(C([2H])([2H])[2H]
)C([2H])([2H])[2H])[2H])[2H])C(C(=O)O)C([2H])([2H])[2H]"
      },
      {
        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 { 373, 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 "221.224831002"
      }
    },
    count {
      heavy-atom 15,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 15,
      covalent-unit 1,
      tautomers -1
    }
  }
}