PC-Compounds ::= {
  {
    id {
      id cid 70136695
    },
    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
      },
      element {
        i,
        i,
        cl,
        f,
        f,
        f,
        o,
        o,
        o,
        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,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 11,
          value -1
        },
        {
          aid 15,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        10,
        11,
        12,
        13,
        14,
        14,
        15,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        24,
        24,
        25,
        26,
        26,
        27,
        28,
        31,
        31,
        31,
        33,
        33,
        33,
        34,
        34,
        34,
        35,
        35,
        36,
        36,
        36,
        37,
        38,
        39,
        40
      },
      aid2 {
        37,
        38,
        25,
        30,
        30,
        30,
        18,
        21,
        29,
        31,
        29,
        32,
        33,
        15,
        15,
        32,
        35,
        57,
        20,
        41,
        19,
        20,
        29,
        19,
        22,
        42,
        23,
        25,
        26,
        23,
        43,
        44,
        27,
        28,
        30,
        27,
        28,
        45,
        46,
        47,
        32,
        48,
        49,
        34,
        50,
        51,
        52,
        53,
        54,
        37,
        38,
        39,
        40,
        41,
        39,
        40,
        55,
        56
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        triple,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        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,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57
        },
        conformers {
          {
            x {
              { 115263, 10, -4 },
              { 80622, 10, -4 },
              { 60622, 10, -4 },
              { 43301, 10, -4 },
              { 53301, 10, -4 },
              { 33301, 10, -4 },
              { 43301, 10, -4 },
              { 34641, 10, -4 },
              { 1732, 10, -3 },
              { 43301, 10, -4 },
              { 0, 10, 0 },
              { 866, 10, -3 },
              { 51962, 10, -4 },
              { 97942, 10, -4 },
              { 866, 10, -3 },
              { 97942, 10, -4 },
              { 25981, 10, -4 },
              { 34641, 10, -4 },
              { 34641, 10, -4 },
              { 1732, 10, -3 },
              { 43301, 10, -4 },
              { 25981, 10, -4 },
              { 1732, 10, -3 },
              { 43301, 10, -4 },
              { 51962, 10, -4 },
              { 34641, 10, -4 },
              { 51962, 10, -4 },
              { 34641, 10, -4 },
              { 25981, 10, -4 },
              { 43301, 10, -4 },
              { 34641, 10, -4 },
              { 43301, 10, -4 },
              { 51962, 10, -4 },
              { 51962, 10, -4 },
              { 97942, 10, -4 },
              { 97942, 10, -4 },
              { 106603, 10, -4 },
              { 89282, 10, -4 },
              { 106603, 10, -4 },
              { 89282, 10, -4 },
              { 97942, 10, -4 },
              { 4001, 10, -3 },
              { 25981, 10, -4 },
              { 11951, 10, -4 },
              { 29272, 10, -4 },
              { 57331, 10, -4 },
              { 29272, 10, -4 },
              { 3252, 10, -3 },
              { 28535, 10, -4 },
              { 54082, 10, -4 },
              { 58067, 10, -4 },
              { 58162, 10, -4 },
              { 51962, 10, -4 },
              { 45762, 10, -4 },
              { 111972, 10, -4 },
              { 83913, 10, -4 },
              { 103312, 10, -4 }
            },
            y {
              { 7905, 10, -3 },
              { 7905, 10, -3 },
              { 4, 10, 0 },
              { 0, 10, 0 },
              { 1, 10, 0 },
              { 1, 10, 0 },
              { 5, 10, 0 },
              { 85, 10, -1 },
              { 85, 10, -1 },
              { 11, 10, 0 },
              { 65, 10, -1 },
              { 8, 10, 0 },
              { 95, 10, -1 },
              { 8905, 10, -3 },
              { 7, 10, 0 },
              { 3905, 10, -3 },
              { 7, 10, 0 },
              { 55, 10, -1 },
              { 65, 10, -1 },
              { 65, 10, -1 },
              { 4, 10, 0 },
              { 5, 10, 0 },
              { 55, 10, -1 },
              { 2, 10, 0 },
              { 35, 10, -1 },
              { 35, 10, -1 },
              { 25, 10, -1 },
              { 25, 10, -1 },
              { 8, 10, 0 },
              { 1, 10, 0 },
              { 95, 10, -1 },
              { 1, 10, 1 },
              { 115, 10, -1 },
              { 125, 10, -1 },
              { 7905, 10, -3 },
              { 5905, 10, -3 },
              { 7405, 10, -3 },
              { 7405, 10, -3 },
              { 6405, 10, -3 },
              { 6405, 10, -3 },
              { 4905, 10, -3 },
              { 681, 10, -2 },
              { 438, 10, -2 },
              { 519, 10, -2 },
              { 381, 10, -2 },
              { 219, 10, -2 },
              { 219, 10, -2 },
              { 100826, 10, -4 },
              { 93923, 10, -4 },
              { 109174, 10, -4 },
              { 116077, 10, -4 },
              { 125, 10, -1 },
              { 1312, 10, -2 },
              { 125, 10, -1 },
              { 6095, 10, -3 },
              { 6095, 10, -3 },
              { 9215, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                17,
                17,
                18,
                18,
                20,
                21,
                21,
                22,
                24,
                24,
                25,
                26,
                35,
                35,
                36,
                36,
                37,
                38
              },
              aid2 {
                19,
                20,
                19,
                22,
                23,
                25,
                26,
                23,
                27,
                28,
                27,
                28,
                37,
                38,
                39,
                40,
                39,
                40
              }
            }
          }
        }
      }
    },
    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 { 804, 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 12
      },
      {
        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 8
      },
      {
        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 '00000371E07B3D800403000000000000000000000000000000003060
C0000000000000015000001F02240800000C0EA3983232CE80104600990624D24B02A208002427
40288801466FCA0DA63B87B79F8279A0E6C0110AF9CFFAC8308E20400120000208004080024000
041000000000000000'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-ethoxy-2-oxo-ethyl)
 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoate;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 "5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic
 acid (2-ethoxy-2-oxoethyl) ester;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-ethoxy-2-oxoethyl)
 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;4-hydroxy-3,5-diiodob
enzonitrile"
      },
      {
        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-ethoxy-2-oxoethyl)
 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;4-hydroxy-3,5-diiodob
enzonitrile"
      },
      {
        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-ethoxy-
2-oxidanylidene-ethyl)
 5-[2-chloranyl-4-(trifluoromethyl)phenoxy]-2-nitro-benzoate"
      },
      {
        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 "5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoic
 acid (2-ethoxy-2-keto-ethyl) ester;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/C18H13ClF3NO7.C7H3I2NO/c1-2-28-16(24)9-29-17(25)1
2-8-11(4-5-14(12)23(26)27)30-15-6-3-10(7-13(15)19)18(20,21)22;8-5-1-4(3-10)2-6
(9)7(5)11/h3-8H,2,9H2,1H3;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 "BQNPTHDLXIHLCE-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 "817.86367"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C25H16ClF3I2N2O8"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "818.7"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCOC(=O)COC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N
+](=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 "CCOC(=O)COC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N
+](=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 { 152, 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 "817.86367"
      }
    },
    count {
      heavy-atom 41,
      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
    }
  }
}