PC-Compounds ::= {
  {
    id {
      id cid 70136506
    },
    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
      },
      element {
        i,
        i,
        cl,
        cl,
        f,
        f,
        f,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        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
      },
      charge {
        {
          aid 8,
          value -1
        },
        {
          aid 14,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        13,
        13,
        13,
        14,
        15,
        16,
        16,
        17,
        18,
        19,
        20,
        20,
        20,
        21,
        22,
        23,
        24,
        26,
        26,
        27,
        27,
        27,
        28,
        29,
        30,
        31
      },
      aid2 {
        28,
        29,
        18,
        19,
        25,
        25,
        25,
        14,
        14,
        26,
        40,
        12,
        16,
        17,
        24,
        17,
        36,
        37,
        21,
        32,
        18,
        19,
        21,
        22,
        23,
        22,
        23,
        25,
        24,
        33,
        34,
        35,
        28,
        29,
        30,
        31,
        32,
        30,
        31,
        38,
        39
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        triple,
        double,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    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
        },
        conformers {
          {
            x {
              { 59529, 10, -4 },
              { 9417, 10, -3 },
              { 34641, 10, -4 },
              { 0, 10, 0 },
              { 1732, 10, -3 },
              { 7321, 10, -4 },
              { 2732, 10, -3 },
              { 24131, 10, -4 },
              { 38144, 10, -4 },
              { 76849, 10, -4 },
              { 1732, 10, -3 },
              { 923, 10, -3 },
              { 34921, 10, -4 },
              { 28198, 10, -4 },
              { 76849, 10, -4 },
              { 1732, 10, -3 },
              { 25411, 10, -4 },
              { 25981, 10, -4 },
              { 866, 10, -3 },
              { 1732, 10, -3 },
              { 2232, 10, -3 },
              { 25981, 10, -4 },
              { 866, 10, -3 },
              { 1232, 10, -3 },
              { 1732, 10, -3 },
              { 76849, 10, -4 },
              { 76849, 10, -4 },
              { 68189, 10, -4 },
              { 8551, 10, -3 },
              { 68189, 10, -4 },
              { 8551, 10, -3 },
              { 76849, 10, -4 },
              { 3135, 10, -3 },
              { 3291, 10, -4 },
              { 8676, 10, -4 },
              { 39529, 10, -4 },
              { 3621, 10, -3 },
              { 6282, 10, -3 },
              { 90879, 10, -4 },
              { 82219, 10, -4 }
            },
            y {
              { 54757, 10, -4 },
              { 54757, 10, -4 },
              { 4, 10, 0 },
              { 4, 10, 0 },
              { 0, 10, 0 },
              { 1, 10, 0 },
              { 1, 10, 0 },
              { 82614, 10, -4 },
              { 72433, 10, -4 },
              { 64757, 10, -4 },
              { 5, 10, 0 },
              { 55878, 10, -4 },
              { 52788, 10, -4 },
              { 73479, 10, -4 },
              { 14757, 10, -4 },
              { 4, 10, 0 },
              { 55878, 10, -4 },
              { 35, 10, -1 },
              { 35, 10, -1 },
              { 2, 10, 0 },
              { 65388, 10, -4 },
              { 25, 10, -1 },
              { 25, 10, -1 },
              { 65388, 10, -4 },
              { 1, 10, 0 },
              { 54757, 10, -4 },
              { 34757, 10, -4 },
              { 49757, 10, -4 },
              { 49757, 10, -4 },
              { 39757, 10, -4 },
              { 39757, 10, -4 },
              { 24757, 10, -4 },
              { 219, 10, -2 },
              { 219, 10, -2 },
              { 70404, 10, -4 },
              { 56936, 10, -4 },
              { 46723, 10, -4 },
              { 36657, 10, -4 },
              { 36657, 10, -4 },
              { 67857, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                11,
                11,
                12,
                16,
                16,
                17,
                18,
                19,
                20,
                20,
                21,
                26,
                26,
                27,
                27,
                28,
                29
              },
              aid2 {
                12,
                17,
                24,
                18,
                19,
                21,
                22,
                23,
                22,
                23,
                24,
                28,
                29,
                30,
                31,
                30,
                31
              }
            }
          }
        }
      }
    },
    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 { 573, 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 9
      },
      {
        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 1
      },
      {
        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 '00000371C07BB1800603000000000000000000000001600000003060
0000000000000001D000001F023C0800000C0EC39A343DF692584200B30636676700B2042321B7
00349820247E9A88E6E2C3D3D3D4F40874C893C8D82F90C0000E28000020008000105000004001
000020000000000000'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-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitro-pyrazol
-3-amine;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-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitro-3-pyraz
olamine;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-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-
3-amine;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-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-
3-amine;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 "2-[2,6-bis(chloranyl)-4-(trifluoromethyl)phenyl]-4-nitro-p
yrazol-3-amine;3,5-bis(iodanyl)-4-oxidanyl-benzenecarbonitrile"
      },
      {
        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-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitro-pyrazo
l-3-yl]amine;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/C10H5Cl2F3N4O2.C7H3I2NO/c11-5-1-4(10(13,14)15)2-6
(12)8(5)18-9(16)7(3-17-18)19(20)21;8-5-1-4(3-10)2-6(9)7(5)11/h1-3H,16H2;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 "MARYQBHEJPXFQR-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 "710.80457"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C17H8Cl2F3I2N5O3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "712.0"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1=C(C=C(C(=C1I)O)I)C#N.C1=C(C=C(C(=C1Cl)N2C(=C(C=N2)[N+](
=O)[O-])N)Cl)C(F)(F)F"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1=C(C=C(C(=C1I)O)I)C#N.C1=C(C=C(C(=C1Cl)N2C(=C(C=N2)[N+](
=O)[O-])N)Cl)C(F)(F)F"
      },
      {
        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 { 134, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "710.80457"
      }
    },
    count {
      heavy-atom 32,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 2,
      tautomers -1
    }
  }
}