PC-Compound ::= {
  id {
    id cid 6829164
  },
  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,
      o,
      n,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      4,
      4,
      4,
      5,
      6,
      6,
      6,
      7,
      7,
      9,
      9,
      10,
      10,
      11,
      11,
      13,
      13,
      13,
      14,
      14,
      15,
      15,
      16,
      16,
      17,
      17
    },
    aid2 {
      12,
      18,
      8,
      5,
      10,
      24,
      7,
      8,
      9,
      13,
      8,
      11,
      12,
      19,
      14,
      15,
      12,
      20,
      21,
      22,
      23,
      16,
      25,
      17,
      26,
      18,
      27,
      18,
      28
    },
    order {
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single
    }
  },
  stereo {
    planar {
      left 5,
      ltop -1,
      lbottom 4,
      right 7,
      rtop 8,
      rbottom 11,
      parity any,
      type planar
    }
  },
  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 {
            { 54641, 10, -4 },
            { 45981, 10, -4 },
            { 2, 10, 0 },
            { 45981, 10, -4 },
            { 3732, 10, -3 },
            { 2866, 10, -3 },
            { 3732, 10, -3 },
            { 2866, 10, -3 },
            { 3732, 10, -3 },
            { 45981, 10, -4 },
            { 45981, 10, -4 },
            { 45981, 10, -4 },
            { 2, 10, 0 },
            { 54641, 10, -4 },
            { 3732, 10, -3 },
            { 54641, 10, -4 },
            { 3732, 10, -3 },
            { 45981, 10, -4 },
            { 3732, 10, -3 },
            { 5135, 10, -3 },
            { 169, 10, -2 },
            { 14631, 10, -4 },
            { 231, 10, -2 },
            { 5135, 10, -3 },
            { 6001, 10, -3 },
            { 31951, 10, -4 },
            { 6001, 10, -3 },
            { 31951, 10, -4 }
          },
          y {
            { -375, 10, -2 },
            { 375, 10, -2 },
            { -175, 10, -2 },
            { -25, 10, -2 },
            { -75, 10, -2 },
            { -325, 10, -2 },
            { -175, 10, -2 },
            { -225, 10, -2 },
            { -375, 10, -2 },
            { 75, 10, -2 },
            { -225, 10, -2 },
            { -325, 10, -2 },
            { -375, 10, -2 },
            { 125, 10, -2 },
            { 125, 10, -2 },
            { 225, 10, -2 },
            { 225, 10, -2 },
            { 275, 10, -2 },
            { -437, 10, -2 },
            { -194, 10, -2 },
            { -32131, 10, -4 },
            { -406, 10, -2 },
            { -42869, 10, -4 },
            { -56, 10, -2 },
            { 94, 10, -2 },
            { 94, 10, -2 },
            { 256, 10, -2 },
            { 256, 10, -2 }
          },
          style {
            annotation {
              crossed,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              5,
              10,
              10,
              14,
              15,
              16,
              17
            },
            aid2 {
              7,
              14,
              15,
              16,
              17,
              18,
              18
            }
          }
        }
      }
    }
  },
  charge 0,
  props {
    {
      urn {
        label "Compound",
        name "Canonicalized",
        datatype uint,
        release "2011.04.04"
      },
      value ival 1
    },
    {
      urn {
        label "Compound Complexity",
        datatype double,
        implementation "E_COMPLEXITY",
        version "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value fval { 432, 10, 0 }
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Acceptor",
        datatype uint,
        implementation "E_NHACCEPTORS",
        version "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value ival 3
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Donor",
        datatype uint,
        implementation "E_NHDONORS",
        version "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value ival 1
    },
    {
      urn {
        label "Count",
        name "Rotatable Bond",
        datatype uint,
        implementation "E_NROTBONDS",
        version "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value ival 2
    },
    {
      urn {
        label "Fingerprint",
        name "SubStructure Keys",
        datatype fingerprint,
        parameters "extended 2",
        implementation "E_SCREEN",
        version "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value binary '00000371C0732000001800000000000000000000000000000000304000
000000000000010000001E0058000001AC0C81900032C080620000A803A4724000920400200204
1888013064F808202280919180200060980008CB97100000000000200000000000000040000000
0000000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "4-bromo-6-[(4-bromophenyl)hydrazono]-2-methyl-cyclohexa-2,4-
dien-1-one"
    },
    {
      urn {
        label "IUPAC Name",
        name "CAS-like Style",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "4-bromo-6-[(4-bromophenyl)hydrazinylidene]-2-methyl-1-cycloh
exa-2,4-dienone"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "4-bromo-6-[(4-bromophenyl)hydrazinylidene]-2-methylcyclohexa
-2,4-dien-1-one"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "4-bromanyl-6-[(4-bromophenyl)hydrazinylidene]-2-methyl-cyclo
hexa-2,4-dien-1-one"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "4-bromo-6-[(4-bromophenyl)hydrazono]-2-methyl-cyclohexa-2,4-
dien-1-one"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.02.08"
      },
      value sval "InChI=1S/C13H10Br2N2O/c1-8-6-10(15)7-12(13(8)18)17-16-11-4-2
-9(14)3-5-11/h2-7,16H,1H3"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.02.08"
      },
      value sval "ZUEOPUZNLZBJLM-UHFFFAOYSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.02.08"
      },
      value fval { 4, 10, 0 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 369913941, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value sval "C13H10Br2N2O"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 3700393, 10, -4 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "CC1=CC(=CC(=NNC2=CC=C(C=C2)Br)C1=O)Br"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "CC1=CC(=CC(=NNC2=CC=C(C=C2)Br)C1=O)Br"
    },
    {
      urn {
        label "Topological",
        name "Polar Surface Area",
        datatype double,
        implementation "E_TPSA",
        version "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value fval { 415, 10, -1 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 367915987, 10, -6 }
    }
  },
  count {
    heavy-atom 18,
    atom-chiral 0,
    atom-chiral-def 0,
    atom-chiral-undef 0,
    bond-chiral 1,
    bond-chiral-def 0,
    bond-chiral-undef 1,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 5
  }
}