PC-Compounds ::= {
  {
    id {
      id cid 70594791
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        14,
        14,
        15,
        15,
        15
      },
      aid2 {
        10,
        26,
        10,
        16,
        32,
        16,
        6,
        7,
        10,
        17,
        8,
        9,
        18,
        19,
        20,
        11,
        21,
        12,
        22,
        13,
        23,
        13,
        24,
        25,
        15,
        16,
        27,
        28,
        29,
        30,
        31
      },
      order {
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 6,
        top 7,
        bottom 10,
        below 17,
        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
        },
        conformers {
          {
            x {
              { 25375, 10, -4 },
              { 34035, 10, -4 },
              { 5369, 10, -4 },
              { 1403, 10, -3 },
              { 16714, 10, -4 },
              { 16714, 10, -4 },
              { 8054, 10, -4 },
              { 25375, 10, -4 },
              { 8054, 10, -4 },
              { 25375, 10, -4 },
              { 25375, 10, -4 },
              { 8054, 10, -4 },
              { 16714, 10, -4 },
              { 2269, 10, -3 },
              { 3135, 10, -3 },
              { 1403, 10, -3 },
              { 16714, 10, -4 },
              { 11154, 10, -4 },
              { 2685, 10, -4 },
              { 4954, 10, -4 },
              { 30744, 10, -4 },
              { 2685, 10, -4 },
              { 30744, 10, -4 },
              { 2685, 10, -4 },
              { 16714, 10, -4 },
              { 30744, 10, -4 },
              { 26675, 10, -4 },
              { 18705, 10, -4 },
              { 2825, 10, -3 },
              { 3672, 10, -3 },
              { 3445, 10, -3 },
              { 0, 10, 0 }
            },
            y {
              { 512, 10, -2 },
              { 362, 10, -2 },
              { 893, 10, -2 },
              { 743, 10, -2 },
              { 362, 10, -2 },
              { 262, 10, -2 },
              { 412, 10, -2 },
              { 212, 10, -2 },
              { 212, 10, -2 },
              { 412, 10, -2 },
              { 112, 10, -2 },
              { 112, 10, -2 },
              { 62, 10, -2 },
              { 893, 10, -2 },
              { 843, 10, -2 },
              { 843, 10, -2 },
              { 424, 10, -2 },
              { 46569, 10, -4 },
              { 443, 10, -2 },
              { 35831, 10, -4 },
              { 243, 10, -2 },
              { 243, 10, -2 },
              { 81, 10, -2 },
              { 81, 10, -2 },
              { 0, 10, 0 },
              { 543, 10, -2 },
              { 9405, 10, -3 },
              { 9405, 10, -3 },
              { 78931, 10, -4 },
              { 812, 10, -2 },
              { 89669, 10, -4 },
              { 862, 10, -2 }
            },
            style {
              annotation {
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                5,
                6,
                6,
                8,
                9,
                11,
                12
              },
              aid2 {
                7,
                8,
                9,
                11,
                12,
                13,
                13
              }
            }
          }
        }
      }
    },
    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 { 177, 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 4
      },
      {
        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 2
      },
      {
        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 3
      },
      {
        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 '00000371E07038000000000000000000000000000000000000003000
00000000000000010000001A00000800000D00809800320880000200880220D208000200002000
0008880100008808203280151080600024C00108880788C8E08E80000000000000000000000000
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 "2-phenylpropanoic acid;propionic acid"
      },
      {
        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-phenylpropanoic acid;propanoic acid"
      },
      {
        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 "2-phenylpropanoic acid;propanoic acid"
      },
      {
        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 "2-phenylpropanoic acid;propanoic acid"
      },
      {
        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 "2-phenylpropanoic acid;propanoic acid"
      },
      {
        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 "hydratropic acid;propionic acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C9H10O2.C3H6O2/c1-7(9(10)11)8-5-3-2-4-6-8;1-2-3(4
)5/h2-7H,1H3,(H,10,11);2H2,1H3,(H,4,5)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "KGMUANBILFFBHZ-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 "224.10485899"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C12H16O4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "224.25"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCC(=O)O.CC(C1=CC=CC=C1)C(=O)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCC(=O)O.CC(C1=CC=CC=C1)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 "2021.05.07"
        },
        value fval { 746, 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 "224.10485899"
      }
    },
    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 0,
      covalent-unit 2,
      tautomers -1
    }
  }
}