PC-Compounds ::= {
  {
    id {
      id cid 53313093
    },
    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
      },
      element {
        br,
        br,
        o,
        n,
        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,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 2,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        1,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        26,
        26,
        27,
        27
      },
      aid2 {
        28,
        15,
        7,
        9,
        10,
        8,
        9,
        11,
        9,
        37,
        8,
        12,
        13,
        14,
        29,
        30,
        15,
        31,
        32,
        16,
        33,
        17,
        34,
        18,
        19,
        20,
        17,
        35,
        36,
        21,
        38,
        22,
        39,
        23,
        24,
        25,
        40,
        25,
        41,
        26,
        42,
        27,
        43,
        44,
        28,
        45,
        28,
        46
      },
      order {
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        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,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46
        },
        conformers {
          {
            x {
              { 65987, 10, -4 },
              { 0, 10, 0 },
              { 43776, 10, -4 },
              { 57132, 10, -4 },
              { 57132, 10, -4 },
              { 72968, 10, -4 },
              { 4767, 10, -3 },
              { 4767, 10, -3 },
              { 62968, 10, -4 },
              { 60239, 10, -4 },
              { 60239, 10, -4 },
              { 3901, 10, -3 },
              { 3901, 10, -3 },
              { 70024, 10, -4 },
              { 5356, 10, -3 },
              { 3035, 10, -3 },
              { 3035, 10, -3 },
              { 73131, 10, -4 },
              { 76702, 10, -4 },
              { 56667, 10, -4 },
              { 82916, 10, -4 },
              { 86488, 10, -4 },
              { 49989, 10, -4 },
              { 66452, 10, -4 },
              { 89594, 10, -4 },
              { 53095, 10, -4 },
              { 69559, 10, -4 },
              { 6288, 10, -3 },
              { 54101, 10, -4 },
              { 60033, 10, -4 },
              { 65708, 10, -4 },
              { 64065, 10, -4 },
              { 3901, 10, -3 },
              { 3901, 10, -3 },
              { 2498, 10, -3 },
              { 2498, 10, -3 },
              { 76068, 10, -4 },
              { 6899, 10, -3 },
              { 74776, 10, -4 },
              { 84842, 10, -4 },
              { 90628, 10, -4 },
              { 43922, 10, -4 },
              { 70593, 10, -4 },
              { 95661, 10, -4 },
              { 48955, 10, -4 },
              { 75626, 10, -4 }
            },
            y {
              { 100092, 10, -4 },
              { 47548, 10, -4 },
              { 60009, 10, -4 },
              { 29028, 10, -4 },
              { 45123, 10, -4 },
              { 37075, 10, -4 },
              { 32075, 10, -4 },
              { 42075, 10, -4 },
              { 37075, 10, -4 },
              { 19523, 10, -4 },
              { 54628, 10, -4 },
              { 27075, 10, -4 },
              { 47075, 10, -4 },
              { 17461, 10, -4 },
              { 62071, 10, -4 },
              { 32075, 10, -4 },
              { 42075, 10, -4 },
              { 7955, 10, -4 },
              { 24904, 10, -4 },
              { 71576, 10, -4 },
              { 5893, 10, -4 },
              { 22841, 10, -4 },
              { 79019, 10, -4 },
              { 73638, 10, -4 },
              { 13336, 10, -4 },
              { 88524, 10, -4 },
              { 83143, 10, -4 },
              { 90586, 10, -4 },
              { 18649, 10, -4 },
              { 13326, 10, -4 },
              { 51708, 10, -4 },
              { 59507, 10, -4 },
              { 20875, 10, -4 },
              { 53275, 10, -4 },
              { 28975, 10, -4 },
              { 45175, 10, -4 },
              { 42445, 10, -4 },
              { 3341, 10, -4 },
              { 30797, 10, -4 },
              { 0, 10, 0 },
              { 27456, 10, -4 },
              { 7774, 10, -3 },
              { 69024, 10, -4 },
              { 12058, 10, -4 },
              { 93139, 10, -4 },
              { 84422, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                4,
                4,
                5,
                5,
                7,
                7,
                8,
                12,
                13,
                14,
                14,
                16,
                18,
                19,
                20,
                20,
                21,
                22,
                23,
                24,
                26,
                27
              },
              aid2 {
                7,
                9,
                8,
                9,
                8,
                12,
                13,
                16,
                17,
                18,
                19,
                17,
                21,
                22,
                23,
                24,
                25,
                25,
                26,
                27,
                28,
                28
              }
            }
          }
        }
      }
    },
    charge -1,
    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 "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 54, 10, 1 }
      },
      {
        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 3
      },
      {
        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 5
      },
      {
        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 '00000371E07B20000018000000000000000000000001600000003060
C0000000000058015000001E0050000001AC0CC1980431C083400000A802A4526000820000A502
040988018874E8886032C09DB1942108688002C8CBB71888808E02000000000000200400000000
000040000000000000'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-(3-benzyl-2-imino-benzimidazol-1-yl)-1-(4-bromophenyl)et
hanone;bromide"
      },
      {
        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 "1-(4-bromophenyl)-2-[2-imino-3-(phenylmethyl)-1-benzimidaz
olyl]ethanone;bromide"
      },
      {
        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-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-bromophenyl)eth
anone;bromide"
      },
      {
        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-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-bromophenyl)eth
anone;bromide"
      },
      {
        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-azanylidene-3-(phenylmethyl)benzimidazol-1-yl]-1-(4-b
romophenyl)ethanone;bromide"
      },
      {
        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-(3-benzyl-2-imino-benzimidazol-1-yl)-1-(4-bromophenyl)et
hanone;bromide"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C22H18BrN3O.BrH/c23-18-12-10-17(11-13-18)21(27)15
-26-20-9-5-4-8-19(20)25(22(26)24)14-16-6-2-1-3-7-16;/h1-13,24H,14-15H2;1H/p-1"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "NUUCTKYZEGKTHS-UHFFFAOYSA-M"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "499.97961"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C22H18Br2N3O-"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "500.2"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1=CC=C(C=C1)CN2C3=CC=CC=C3N(C2=N)CC(=O)C4=CC=C(C=C4)Br.[B
r-]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1=CC=C(C=C1)CN2C3=CC=CC=C3N(C2=N)CC(=O)C4=CC=C(C=C4)Br.[B
r-]"
      },
      {
        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 { 474, 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 "497.98166"
      }
    },
    count {
      heavy-atom 28,
      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
    }
  }
}