PC-Compounds ::= {
  {
    id {
      id cid 71314317
    },
    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
      },
      element {
        o,
        o,
        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
      },
      isotope {
        {
          aid 21,
          value 2
        },
        {
          aid 22,
          value 2
        },
        {
          aid 33,
          value 2
        },
        {
          aid 34,
          value 2
        },
        {
          aid 35,
          value 2
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        16,
        16,
        16
      },
      aid2 {
        15,
        36,
        15,
        4,
        13,
        14,
        17,
        6,
        18,
        19,
        7,
        8,
        15,
        20,
        11,
        12,
        9,
        10,
        16,
        21,
        22,
        11,
        23,
        12,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 7,
        top 8,
        bottom 15,
        below 20,
        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
        },
        conformers {
          {
            x {
              { 25369, 10, -4 },
              { 3403, 10, -3 },
              { 3403, 10, -3 },
              { 4269, 10, -3 },
              { 4269, 10, -3 },
              { 4269, 10, -3 },
              { 4269, 10, -3 },
              { 5135, 10, -3 },
              { 5135, 10, -3 },
              { 3403, 10, -3 },
              { 5135, 10, -3 },
              { 3403, 10, -3 },
              { 3403, 10, -3 },
              { 25369, 10, -4 },
              { 3403, 10, -3 },
              { 6001, 10, -3 },
              { 3403, 10, -3 },
              { 4481, 10, -3 },
              { 48796, 10, -4 },
              { 4269, 10, -3 },
              { 4825, 10, -3 },
              { 5445, 10, -3 },
              { 5672, 10, -3 },
              { 2866, 10, -3 },
              { 5672, 10, -3 },
              { 2866, 10, -3 },
              { 2783, 10, -3 },
              { 3403, 10, -3 },
              { 4023, 10, -3 },
              { 28469, 10, -4 },
              { 2, 10, 0 },
              { 22269, 10, -4 },
              { 6538, 10, -3 },
              { 5691, 10, -3 },
              { 6311, 10, -3 },
              { 2, 10, 0 }
            },
            y {
              { 19815, 10, -4 },
              { 34815, 10, -4 },
              { -25185, 10, -4 },
              { -20185, 10, -4 },
              { 19815, 10, -4 },
              { -10185, 10, -4 },
              { 9815, 10, -4 },
              { 24815, 10, -4 },
              { 4815, 10, -4 },
              { 4815, 10, -4 },
              { -5185, 10, -4 },
              { -5185, 10, -4 },
              { -35185, 10, -4 },
              { -20185, 10, -4 },
              { 24815, 10, -4 },
              { 29815, 10, -4 },
              { -18985, 10, -4 },
              { -26011, 10, -4 },
              { -19108, 10, -4 },
              { 26015, 10, -4 },
              { 30185, 10, -4 },
              { 19446, 10, -4 },
              { 7915, 10, -4 },
              { 7915, 10, -4 },
              { -8285, 10, -4 },
              { -8285, 10, -4 },
              { -35185, 10, -4 },
              { -41385, 10, -4 },
              { -35185, 10, -4 },
              { -14815, 10, -4 },
              { -17085, 10, -4 },
              { -25554, 10, -4 },
              { 32915, 10, -4 },
              { 35185, 10, -4 },
              { 24446, 10, -4 },
              { 22915, 10, -4 }
            },
            style {
              annotation {
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                5,
                6,
                6,
                7,
                7,
                9,
                10
              },
              aid2 {
                15,
                11,
                12,
                9,
                10,
                11,
                12
              }
            }
          }
        }
      }
    },
    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 { 215, 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 5
      },
      {
        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 "3,3,4,4,4-pentadeuterio-2-(4-isobutylphenyl)butanoic 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 "3,3,4,4,4-pentadeuterio-2-[4-(2-methylpropyl)phenyl]butano
ic 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 "3,3,4,4,4-pentadeuterio-2-[4-(2-methylpropyl)phenyl]butano
ic 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 "3,3,4,4,4-pentadeuterio-2-[4-(2-methylpropyl)phenyl]butano
ic 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 "3,3,4,4,4-pentadeuterio-2-[4-(2-methylpropyl)phenyl]butano
ic 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 "3,3,4,4,4-pentadeuterio-2-(4-isobutylphenyl)butyric 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/C14H20O2/c1-4-13(14(15)16)12-7-5-11(6-8-12)9-10(2
)3/h5-8,10,13H,4,9H2,1-3H3,(H,15,16)/i1D3,4D2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "UULSXYSSHHRCQK-SGEUAGPISA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 39, 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 "225.177713606"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C14H20O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "225.34"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCC(C1=CC=C(C=C1)CC(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]C([2H])([2H])C([2H])([2H])C(C1=CC=C(C=C1)CC(C)C)C(=O)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 { 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 "225.177713606"
      }
    },
    count {
      heavy-atom 16,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 5,
      covalent-unit 1,
      tautomers 1
    }
  }
}