PC-Compounds ::= {
  {
    id {
      id cid 70393431
    },
    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
      },
      element {
        i,
        i,
        cl,
        o,
        o,
        o,
        o,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        5,
        5,
        6,
        7,
        7,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        19,
        19,
        20,
        20,
        20,
        21,
        22,
        23,
        24
      },
      aid2 {
        21,
        22,
        17,
        9,
        10,
        18,
        38,
        18,
        19,
        39,
        25,
        11,
        12,
        14,
        18,
        26,
        13,
        15,
        16,
        27,
        17,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        17,
        35,
        21,
        22,
        23,
        24,
        25,
        23,
        24,
        36,
        37
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        triple,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 10,
        above 4,
        top 14,
        bottom 18,
        below 26,
        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
        },
        conformers {
          {
            x {
              { 100021, 10, -4 },
              { 6538, 10, -3 },
              { 2269, 10, -3 },
              { 2269, 10, -3 },
              { 4001, 10, -3 },
              { 2269, 10, -3 },
              { 827, 10, -2 },
              { 827, 10, -2 },
              { 2269, 10, -3 },
              { 3135, 10, -3 },
              { 1403, 10, -3 },
              { 3135, 10, -3 },
              { 1403, 10, -3 },
              { 4001, 10, -3 },
              { 5369, 10, -4 },
              { 3135, 10, -3 },
              { 2269, 10, -3 },
              { 3135, 10, -3 },
              { 827, 10, -2 },
              { 827, 10, -2 },
              { 9136, 10, -3 },
              { 7404, 10, -3 },
              { 9136, 10, -3 },
              { 7404, 10, -3 },
              { 827, 10, -2 },
              { 25981, 10, -4 },
              { 3672, 10, -3 },
              { 866, 10, -3 },
              { 3691, 10, -3 },
              { 4538, 10, -3 },
              { 4311, 10, -3 },
              { 8469, 10, -4 },
              { 0, 10, 0 },
              { 2269, 10, -4 },
              { 3672, 10, -3 },
              { 9673, 10, -3 },
              { 68671, 10, -4 },
              { 4001, 10, -3 },
              { 8807, 10, -3 }
            },
            y {
              { 4655, 10, -3 },
              { 4655, 10, -3 },
              { 0, 10, 0 },
              { 4, 10, 0 },
              { 6, 10, 0 },
              { 6, 10, 0 },
              { 5655, 10, -3 },
              { 655, 10, -3 },
              { 3, 10, 0 },
              { 45, 10, -1 },
              { 25, 10, -1 },
              { 25, 10, -1 },
              { 15, 10, -1 },
              { 4, 10, 0 },
              { 3, 10, 0 },
              { 15, 10, -1 },
              { 1, 10, 0 },
              { 55, 10, -1 },
              { 4655, 10, -3 },
              { 2655, 10, -3 },
              { 4155, 10, -3 },
              { 4155, 10, -3 },
              { 3155, 10, -3 },
              { 3155, 10, -3 },
              { 1655, 10, -3 },
              { 481, 10, -2 },
              { 281, 10, -2 },
              { 119, 10, -2 },
              { 34631, 10, -4 },
              { 369, 10, -2 },
              { 45369, 10, -4 },
              { 35369, 10, -4 },
              { 331, 10, -2 },
              { 24631, 10, -4 },
              { 119, 10, -2 },
              { 2845, 10, -3 },
              { 2845, 10, -3 },
              { 662, 10, -2 },
              { 5965, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                9,
                9,
                10,
                11,
                12,
                13,
                16,
                19,
                19,
                20,
                20,
                21,
                22
              },
              aid2 {
                11,
                12,
                14,
                13,
                16,
                17,
                17,
                21,
                22,
                23,
                24,
                23,
                24
              }
            }
          }
        }
      }
    },
    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 { 384, 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 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 '00000371C07A38000403000000000000000000000000000000003060
00000000000000014000001E02200800000C16A39822320E80000600980620D208022208002025
00088801460A880DA62287331E827820A4C0110BB80F80C0200E20200020000800004040004000
100000000000000000'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-(4-chloro-2-methyl-phenoxy)propanoic
 acid;4-hydroxy-3,5-diiodo-benzonitrile"
      },
      {
        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-chloro-2-methylphenoxy)propanoic
 acid;4-hydroxy-3,5-diiodobenzonitrile"
      },
      {
        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-(4-chloro-2-methylphenoxy)propanoic
 acid;4-hydroxy-3,5-diiodobenzonitrile"
      },
      {
        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-(4-chloro-2-methylphenoxy)propanoic
 acid;4-hydroxy-3,5-diiodobenzonitrile"
      },
      {
        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 "3,5-bis(iodanyl)-4-oxidanyl-benzenecarbonitrile;2-(4-chlor
anyl-2-methyl-phenoxy)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 "2-(4-chloro-2-methyl-phenoxy)propionic
 acid;4-hydroxy-3,5-diiodo-benzonitrile"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C10H11ClO3.C7H3I2NO/c1-6-5-8(11)3-4-9(6)14-7(2)10
(12)13;8-5-1-4(3-10)2-6(9)7(5)11/h3-5,7H,1-2H3,(H,12,13);1-2,11H"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "YSXSFIVHLKCTAS-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 "584.87008"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C17H14ClI2NO4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "585.6"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=C(C=CC(=C1)Cl)OC(C)C(=O)O.C1=C(C=C(C(=C1I)O)I)C#N"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=C(C=CC(=C1)Cl)OC(C)C(=O)O.C1=C(C=C(C(=C1I)O)I)C#N"
      },
      {
        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 { 906, 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 "584.87008"
      }
    },
    count {
      heavy-atom 25,
      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
    }
  }
}