PC-Compounds ::= {
  {
    id {
      id cid 70137018
    },
    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
      },
      element {
        i,
        i,
        cl,
        f,
        f,
        f,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        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
      },
      charge {
        {
          aid 9,
          value -1
        },
        {
          aid 12,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        11,
        11,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        22,
        23,
        23,
        24,
        25,
        27,
        27,
        27,
        28,
        28,
        28,
        29,
        29,
        30,
        30,
        30,
        31,
        32,
        33,
        34
      },
      aid2 {
        31,
        32,
        22,
        26,
        26,
        26,
        14,
        16,
        15,
        27,
        12,
        12,
        29,
        49,
        18,
        35,
        17,
        20,
        17,
        18,
        22,
        23,
        36,
        21,
        24,
        25,
        26,
        21,
        37,
        38,
        24,
        25,
        39,
        40,
        41,
        28,
        42,
        43,
        44,
        45,
        46,
        31,
        32,
        33,
        34,
        35,
        33,
        34,
        47,
        48
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        triple,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        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,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49
        },
        conformers {
          {
            x {
              { 24335, 10, -4 },
              { 58976, 10, -4 },
              { 57331, 10, -4 },
              { 83312, 10, -4 },
              { 69651, 10, -4 },
              { 79651, 10, -4 },
              { 4001, 10, -3 },
              { 2269, 10, -3 },
              { 48671, 10, -4 },
              { 3135, 10, -3 },
              { 41656, 10, -4 },
              { 4001, 10, -3 },
              { 41656, 10, -4 },
              { 4001, 10, -3 },
              { 3135, 10, -3 },
              { 48671, 10, -4 },
              { 3135, 10, -3 },
              { 4001, 10, -3 },
              { 65991, 10, -4 },
              { 48671, 10, -4 },
              { 48671, 10, -4 },
              { 57331, 10, -4 },
              { 48671, 10, -4 },
              { 65991, 10, -4 },
              { 57331, 10, -4 },
              { 74651, 10, -4 },
              { 1403, 10, -3 },
              { 5369, 10, -4 },
              { 41656, 10, -4 },
              { 41656, 10, -4 },
              { 32996, 10, -4 },
              { 50316, 10, -4 },
              { 32996, 10, -4 },
              { 50316, 10, -4 },
              { 41656, 10, -4 },
              { 25981, 10, -4 },
              { 5404, 10, -3 },
              { 5404, 10, -3 },
              { 43301, 10, -4 },
              { 7136, 10, -3 },
              { 57331, 10, -4 },
              { 10044, 10, -4 },
              { 18015, 10, -4 },
              { 8469, 10, -4 },
              { 0, 10, 0 },
              { 2269, 10, -4 },
              { 27626, 10, -4 },
              { 55685, 10, -4 },
              { 47025, 10, -4 }
            },
            y {
              { 4, 10, 0 },
              { 4, 10, 0 },
              { 11176, 10, -3 },
              { 7676, 10, -3 },
              { 731, 10, -2 },
              { 9042, 10, -3 },
              { 10176, 10, -3 },
              { 13176, 10, -3 },
              { 14676, 10, -3 },
              { 14676, 10, -3 },
              { 5, 10, 0 },
              { 14176, 10, -3 },
              { 0, 10, 0 },
              { 11176, 10, -3 },
              { 12676, 10, -3 },
              { 9676, 10, -3 },
              { 11676, 10, -3 },
              { 13176, 10, -3 },
              { 8676, 10, -3 },
              { 11676, 10, -3 },
              { 12676, 10, -3 },
              { 10176, 10, -3 },
              { 8676, 10, -3 },
              { 9676, 10, -3 },
              { 8176, 10, -3 },
              { 8176, 10, -3 },
              { 12676, 10, -3 },
              { 13176, 10, -3 },
              { 4, 10, 0 },
              { 2, 10, 0 },
              { 35, 10, -1 },
              { 35, 10, -1 },
              { 25, 10, -1 },
              { 25, 10, -1 },
              { 1, 10, 0 },
              { 11366, 10, -3 },
              { 11366, 10, -3 },
              { 12986, 10, -3 },
              { 8366, 10, -3 },
              { 9986, 10, -3 },
              { 7556, 10, -3 },
              { 122011, 10, -4 },
              { 122011, 10, -4 },
              { 13713, 10, -3 },
              { 13486, 10, -3 },
              { 126391, 10, -4 },
              { 219, 10, -2 },
              { 219, 10, -2 },
              { 531, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                14,
                14,
                15,
                15,
                16,
                16,
                18,
                19,
                19,
                20,
                22,
                23,
                29,
                29,
                30,
                30,
                31,
                32
              },
              aid2 {
                17,
                20,
                17,
                18,
                22,
                23,
                21,
                24,
                25,
                21,
                24,
                25,
                31,
                32,
                33,
                34,
                33,
                34
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2019.01.04"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 608, 10, 0 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 9
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 1
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 4
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value binary '00000371C07B39800403000000000000000000000000000000003060
C0000000000000015000001F02240800000C0EA3983232C680104600910624424300A208002027
40288800076F8A0EA72387B39B837820E5C05508F80FB0E00C0E20400028000018004080005000
003000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-chloro-1-(3-ethoxy-4-nitro-phenoxy)-4-(trifluoromethyl)b
enzene;4-hydroxy-3,5-diiodo-benzonitrile"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)be
nzene;4-hydroxy-3,5-diiodobenzonitrile"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)be
nzene;4-hydroxy-3,5-diiodobenzonitrile"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)be
nzene;4-hydroxy-3,5-diiodobenzonitrile"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "3,5-bis(iodanyl)-4-oxidanyl-benzenecarbonitrile;2-chlorany
l-1-(3-ethoxy-4-nitro-phenoxy)-4-(trifluoromethyl)benzene"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-chloro-1-(3-ethoxy-4-nitro-phenoxy)-4-(trifluoromethyl)b
enzene;4-hydroxy-3,5-diiodo-benzonitrile"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C15H11ClF3NO4.C7H3I2NO/c1-2-23-14-8-10(4-5-12(14)
20(21)22)24-13-6-3-9(7-11(13)16)15(17,18)19;8-5-1-4(3-10)2-6(9)7(5)11/h3-8H,2H
2,1H3;1-2,11H"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "KZZZLEAYNFPUPX-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 "731.86328"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C22H14ClF3I2N2O5"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "732.6"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCOC1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-].C
1=C(C=C(C(=C1I)O)I)C#N"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCOC1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-].C
1=C(C=C(C(=C1I)O)I)C#N"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 108, 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 "731.86328"
      }
    },
    count {
      heavy-atom 35,
      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
    }
  }
}