PC-Compounds ::= {
  {
    id {
      id cid 91778
    },
    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
      },
      element {
        br,
        cl,
        f,
        f,
        f,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        14,
        14,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        23,
        23,
        23
      },
      aid2 {
        13,
        22,
        15,
        15,
        15,
        12,
        18,
        9,
        10,
        12,
        21,
        11,
        14,
        13,
        15,
        13,
        21,
        24,
        25,
        16,
        17,
        19,
        26,
        20,
        27,
        23,
        28,
        29,
        22,
        30,
        22,
        31,
        32,
        33,
        34
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        triple,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 675, 10, -2 },
              { 56622, 10, -4 },
              { 39866, 10, -4 },
              { 53834, 10, -4 },
              { 37654, 10, -4 },
              { 36942, 10, -4 },
              { 48532, 10, -4 },
              { 83733, 10, -4 },
              { 56622, 10, -4 },
              { 51622, 10, -4 },
              { 64712, 10, -4 },
              { 39021, 10, -4 },
              { 61622, 10, -4 },
              { 56622, 10, -4 },
              { 45744, 10, -4 },
              { 47962, 10, -4 },
              { 65282, 10, -4 },
              { 27431, 10, -4 },
              { 47962, 10, -4 },
              { 65282, 10, -4 },
              { 74223, 10, -4 },
              { 56622, 10, -4 },
              { 2, 10, 0 },
              { 38158, 10, -4 },
              { 32825, 10, -4 },
              { 42592, 10, -4 },
              { 70652, 10, -4 },
              { 22546, 10, -4 },
              { 30342, 10, -4 },
              { 42592, 10, -4 },
              { 70652, 10, -4 },
              { 24149, 10, -4 },
              { 15392, 10, -4 },
              { 15851, 10, -4 }
            },
            y {
              { 27694, 10, -4 },
              { -35784, 10, -4 },
              { 35784, 10, -4 },
              { 33572, 10, -4 },
              { 21816, 10, -4 },
              { -2778, 10, -4 },
              { 10094, 10, -4 },
              { 3913, 10, -4 },
              { 4216, 10, -4 },
              { 19604, 10, -4 },
              { 10094, 10, -4 },
              { 7003, 10, -4 },
              { 19604, 10, -4 },
              { -5784, 10, -4 },
              { 27694, 10, -4 },
              { -10784, 10, -4 },
              { -10784, 10, -4 },
              { -5868, 10, -4 },
              { -20784, 10, -4 },
              { -20784, 10, -4 },
              { 7003, 10, -4 },
              { -25784, 10, -4 },
              { 823, 10, -4 },
              { 13143, 10, -4 },
              { 722, 10, -3 },
              { -7684, 10, -4 },
              { -7684, 10, -4 },
              { -9685, 10, -4 },
              { -11343, 10, -4 },
              { -23884, 10, -4 },
              { -23884, 10, -4 },
              { 543, 10, -3 },
              { 4972, 10, -4 },
              { -3785, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                7,
                7,
                9,
                10,
                11,
                14,
                14,
                16,
                17,
                19,
                20
              },
              aid2 {
                9,
                10,
                11,
                13,
                13,
                16,
                17,
                19,
                20,
                22,
                22
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.10.14"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 448, 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 "2021.10.14"
        },
        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 "2021.10.14"
        },
        value ival 0
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 4
      },
      {
        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 "2021.10.14"
        },
        value binary '00000371C07321800410000000000000000000000001600000003000
0000000000000001C000001F0240000001AC0AA19E363280930C1400B00724624400A280202105
2408D8202846B808A0E2C193918C2008608000C8CA0F1080C00E04000000000000000800000000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluorome
thyl)pyrrole-3-carbonitrile"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluorome
thyl)-3-pyrrolecarbonitrile"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluorome
thyl)pyrrole-3-carbonitrile"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluorome
thyl)pyrrole-3-carbonitrile"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "4-bromanyl-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluor
omethyl)pyrrole-3-carbonitrile"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluorome
thyl)pyrrole-3-carbonitrile"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C15H11BrClF3N2O/c1-2-23-8-22-13(9-3-5-10(17)6-4-9
)11(7-21)12(16)14(22)15(18,19)20/h3-6H,2,8H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "CWFOCCVIPCEQCK-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 45, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "405.96954"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C15H11BrClF3N2O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "407.61"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCOCN1C(=C(C(=C1C(F)(F)F)Br)C#N)C2=CC=C(C=C2)Cl"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCOCN1C(=C(C(=C1C(F)(F)F)Br)C#N)C2=CC=C(C=C2)Cl"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 38, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "405.96954"
      }
    },
    count {
      heavy-atom 23,
      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 1,
      tautomers -1
    }
  }
}