PC-Compounds ::= {
  {
    id {
      id cid 21187341
    },
    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
      },
      element {
        br,
        br,
        br,
        br,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        5,
        6,
        6,
        7,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20
      },
      aid2 {
        13,
        14,
        15,
        16,
        9,
        27,
        10,
        28,
        21,
        22,
        13,
        15,
        14,
        16,
        17,
        19,
        21,
        18,
        20,
        22,
        17,
        18,
        19,
        20,
        23,
        24,
        25,
        26
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        triple,
        triple,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        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
        },
        conformers {
          {
            x {
              { 89282, 10, -4 },
              { 0, 10, 0 },
              { 54641, 10, -4 },
              { 34641, 10, -4 },
              { 71962, 10, -4 },
              { 1732, 10, -3 },
              { 71962, 10, -4 },
              { 1732, 10, -3 },
              { 71962, 10, -4 },
              { 1732, 10, -3 },
              { 71962, 10, -4 },
              { 1732, 10, -3 },
              { 80622, 10, -4 },
              { 866, 10, -3 },
              { 63301, 10, -4 },
              { 25981, 10, -4 },
              { 80622, 10, -4 },
              { 866, 10, -3 },
              { 63301, 10, -4 },
              { 25981, 10, -4 },
              { 71962, 10, -4 },
              { 1732, 10, -3 },
              { 85991, 10, -4 },
              { 3291, 10, -4 },
              { 57932, 10, -4 },
              { 3135, 10, -3 },
              { 77331, 10, -4 },
              { 2269, 10, -3 }
            },
            y {
              { 4, 10, 0 },
              { 4, 10, 0 },
              { 4, 10, 0 },
              { 4, 10, 0 },
              { 5, 10, 0 },
              { 5, 10, 0 },
              { 0, 10, 0 },
              { 0, 10, 0 },
              { 4, 10, 0 },
              { 4, 10, 0 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 35, 10, -1 },
              { 35, 10, -1 },
              { 35, 10, -1 },
              { 35, 10, -1 },
              { 25, 10, -1 },
              { 25, 10, -1 },
              { 25, 10, -1 },
              { 25, 10, -1 },
              { 1, 10, 0 },
              { 1, 10, 0 },
              { 219, 10, -2 },
              { 219, 10, -2 },
              { 219, 10, -2 },
              { 219, 10, -2 },
              { 531, 10, -2 },
              { 531, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                9,
                9,
                10,
                10,
                11,
                11,
                12,
                12,
                13,
                14,
                15,
                16
              },
              aid2 {
                13,
                15,
                14,
                16,
                17,
                19,
                18,
                20,
                17,
                18,
                19,
                20
              }
            }
          }
        }
      }
    },
    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 { 176, 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 4
      },
      {
        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 2
      },
      {
        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 0
      },
      {
        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 '0000037180733000001C000000000000000000000000000000003060
00000000000000014000001E0040080001AC048198003006800002009006204200002200002020
040088000408A808A62282111280700024C011089A1F80C0000E20000010002004004000002000
400800000000000000'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 "3,5-dibromo-4-hydroxy-benzonitrile"
      },
      {
        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 "3,5-dibromo-4-hydroxybenzonitrile"
      },
      {
        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 "3,5-dibromo-4-hydroxybenzonitrile"
      },
      {
        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 "3,5-dibromo-4-hydroxybenzonitrile"
      },
      {
        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 "3,5-bis(bromanyl)-4-oxidanyl-benzenecarbonitrile"
      },
      {
        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 "3,5-dibromo-4-hydroxy-benzonitrile"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/2C7H3Br2NO/c2*8-5-1-4(3-10)2-6(9)7(5)11/h2*1-2,11H"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "KSOIGNBVKZQBGW-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "553.71218"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C14H6Br4N2O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "553.8"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=C(C=C(C(=C1Br)O)Br)C#N.C1=C(C=C(C(=C1Br)O)Br)C#N"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=C(C=C(C(=C1Br)O)Br)C#N.C1=C(C=C(C(=C1Br)O)Br)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 "2021.10.14"
        },
        value fval { 88, 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 "549.71628"
      }
    },
    count {
      heavy-atom 22,
      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
    }
  }
}