PC-Compounds ::= {
  {
    id {
      id cid 70595667
    },
    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,
        64,
        65,
        66,
        67,
        68,
        69,
        70,
        71,
        72,
        73,
        74,
        75
      },
      element {
        o,
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        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,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        26,
        27,
        28,
        28,
        28,
        29,
        29,
        29,
        32,
        32,
        32,
        33,
        33,
        33
      },
      aid2 {
        30,
        32,
        31,
        33,
        30,
        31,
        74,
        75,
        8,
        14,
        15,
        34,
        9,
        16,
        17,
        35,
        10,
        36,
        37,
        11,
        38,
        39,
        20,
        22,
        21,
        23,
        18,
        24,
        26,
        19,
        25,
        27,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        28,
        30,
        52,
        29,
        31,
        53,
        24,
        54,
        25,
        55,
        26,
        56,
        27,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        66,
        67,
        68,
        69,
        70,
        71,
        72,
        73
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        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,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 18,
        above 12,
        top 28,
        bottom 30,
        below 52,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 19,
        above 13,
        top 29,
        bottom 31,
        below 53,
        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,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69,
          70,
          71,
          72,
          73,
          74,
          75
        },
        conformers {
          {
            x {
              { 9673, 10, -3 },
              { 3135, 10, -3 },
              { 10539, 10, -3 },
              { 4001, 10, -3 },
              { 8807, 10, -3 },
              { 79409, 10, -4 },
              { 1403, 10, -3 },
              { 8807, 10, -3 },
              { 2269, 10, -3 },
              { 8807, 10, -3 },
              { 2269, 10, -3 },
              { 8807, 10, -3 },
              { 2269, 10, -3 },
              { 79409, 10, -4 },
              { 70749, 10, -4 },
              { 1403, 10, -3 },
              { 5369, 10, -4 },
              { 8807, 10, -3 },
              { 2269, 10, -3 },
              { 79409, 10, -4 },
              { 3135, 10, -3 },
              { 9673, 10, -3 },
              { 1403, 10, -3 },
              { 79409, 10, -4 },
              { 3135, 10, -3 },
              { 9673, 10, -3 },
              { 1403, 10, -3 },
              { 79409, 10, -4 },
              { 1403, 10, -3 },
              { 9673, 10, -3 },
              { 3135, 10, -3 },
              { 10539, 10, -3 },
              { 4001, 10, -3 },
              { 7404, 10, -3 },
              { 1403, 10, -3 },
              { 9019, 10, -3 },
              { 94175, 10, -4 },
              { 2481, 10, -3 },
              { 28796, 10, -4 },
              { 73209, 10, -4 },
              { 79409, 10, -4 },
              { 85609, 10, -4 },
              { 73849, 10, -4 },
              { 6538, 10, -3 },
              { 67649, 10, -4 },
              { 783, 10, -3 },
              { 1403, 10, -3 },
              { 2023, 10, -3 },
              { 8469, 10, -4 },
              { 0, 10, 0 },
              { 2269, 10, -4 },
              { 8807, 10, -3 },
              { 2269, 10, -3 },
              { 7404, 10, -3 },
              { 3672, 10, -3 },
              { 102099, 10, -4 },
              { 866, 10, -3 },
              { 7404, 10, -3 },
              { 3672, 10, -3 },
              { 102099, 10, -4 },
              { 866, 10, -3 },
              { 82509, 10, -4 },
              { 7404, 10, -3 },
              { 76309, 10, -4 },
              { 1713, 10, -3 },
              { 866, 10, -3 },
              { 1093, 10, -3 },
              { 10849, 10, -3 },
              { 110759, 10, -4 },
              { 10229, 10, -3 },
              { 4311, 10, -3 },
              { 4538, 10, -3 },
              { 3691, 10, -3 },
              { 93439, 10, -4 },
              { 827, 10, -2 }
            },
            y {
              { 762, 10, -2 },
              { 887, 10, -2 },
              { 612, 10, -2 },
              { 737, 10, -2 },
              { 106569, 10, -4 },
              { 162, 10, -2 },
              { 287, 10, -2 },
              { 212, 10, -2 },
              { 337, 10, -2 },
              { 312, 10, -2 },
              { 437, 10, -2 },
              { 512, 10, -2 },
              { 637, 10, -2 },
              { 62, 10, -2 },
              { 212, 10, -2 },
              { 187, 10, -2 },
              { 337, 10, -2 },
              { 612, 10, -2 },
              { 737, 10, -2 },
              { 362, 10, -2 },
              { 487, 10, -2 },
              { 362, 10, -2 },
              { 487, 10, -2 },
              { 462, 10, -2 },
              { 587, 10, -2 },
              { 462, 10, -2 },
              { 587, 10, -2 },
              { 662, 10, -2 },
              { 787, 10, -2 },
              { 662, 10, -2 },
              { 787, 10, -2 },
              { 812, 10, -2 },
              { 937, 10, -2 },
              { 131, 10, -2 },
              { 349, 10, -2 },
              { 15374, 10, -4 },
              { 22277, 10, -4 },
              { 27874, 10, -4 },
              { 34777, 10, -4 },
              { 62, 10, -2 },
              { 0, 10, 0 },
              { 62, 10, -2 },
              { 26569, 10, -4 },
              { 243, 10, -2 },
              { 15831, 10, -4 },
              { 187, 10, -2 },
              { 125, 10, -2 },
              { 187, 10, -2 },
              { 39069, 10, -4 },
              { 368, 10, -2 },
              { 28331, 10, -4 },
              { 674, 10, -2 },
              { 799, 10, -2 },
              { 331, 10, -2 },
              { 456, 10, -2 },
              { 331, 10, -2 },
              { 456, 10, -2 },
              { 493, 10, -2 },
              { 618, 10, -2 },
              { 493, 10, -2 },
              { 618, 10, -2 },
              { 71569, 10, -4 },
              { 693, 10, -2 },
              { 60831, 10, -4 },
              { 84069, 10, -4 },
              { 818, 10, -2 },
              { 73331, 10, -4 },
              { 75831, 10, -4 },
              { 843, 10, -2 },
              { 86569, 10, -4 },
              { 88331, 10, -4 },
              { 968, 10, -2 },
              { 99069, 10, -4 },
              { 109669, 10, -4 },
              { 109669, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wavy,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                10,
                10,
                11,
                11,
                12,
                12,
                13,
                13,
                18,
                19,
                20,
                21,
                22,
                23
              },
              aid2 {
                20,
                22,
                21,
                23,
                24,
                26,
                25,
                27,
                28,
                29,
                24,
                25,
                26,
                27
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.05.07"
        },
        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 { 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 "2021.05.07"
        },
        value ival 5
      },
      {
        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 1
      },
      {
        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 10
      },
      {
        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 '00000371F07838000000000000000000000000000000000000003060
00000000000000014000001A00000800000D00809802320880000400880220D208000200002000
0008880100008808203280151080200024C00108880788C8E08EC0000000000000008000000000
000000000000000000'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 "methyl 2-(4-isobutylphenyl)propanoate;hydrate"
      },
      {
        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 "2-[4-(2-methylpropyl)phenyl]propanoic acid methyl
 ester;hydrate"
      },
      {
        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 "methyl 2-[4-(2-methylpropyl)phenyl]propanoate;hydrate"
      },
      {
        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 "methyl 2-[4-(2-methylpropyl)phenyl]propanoate;hydrate"
      },
      {
        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 "methyl 2-[4-(2-methylpropyl)phenyl]propanoate;hydrate"
      },
      {
        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 "2-(4-isobutylphenyl)propionic acid methyl ester;hydrate"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/2C14H20O2.H2O/c2*1-10(2)9-12-5-7-13(8-6-12)11(3)1
4(15)16-4;/h2*5-8,10-11H,9H2,1-4H3;1H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "WZWZQCCXRJPDHR-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "458.30322444"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C28H42O5"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "458.6"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC(C)CC1=CC=C(C=C1)C(C)C(=O)OC.CC(C)CC1=CC=C(C=C1)C(C)C(=O
)OC.O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC(C)CC1=CC=C(C=C1)C(C)C(=O)OC.CC(C)CC1=CC=C(C=C1)C(C)C(=O
)OC.O"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 536, 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 "458.30322444"
      }
    },
    count {
      heavy-atom 33,
      atom-chiral 2,
      atom-chiral-def 0,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 3,
      tautomers -1
    }
  }
}