PC-Compound ::= {
  id {
    id cid 70678513
  },
  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,
      o,
      o,
      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
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      4,
      5,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      12,
      12,
      13,
      14,
      14,
      15,
      15,
      17,
      17,
      18,
      18
    },
    aid2 {
      19,
      11,
      10,
      16,
      10,
      16,
      23,
      11,
      16,
      24,
      9,
      10,
      11,
      12,
      14,
      15,
      13,
      20,
      13,
      21,
      22,
      17,
      25,
      18,
      26,
      19,
      27,
      19,
      28
    },
    order {
      single,
      double,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single
    }
  },
  stereo {
    planar {
      left 12,
      ltop 8,
      lbottom 21,
      right 13,
      rtop 22,
      rbottom 9,
      parity opposite,
      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 {
            { 2866, 10, -3 },
            { 54641, 10, -4 },
            { 3732, 10, -3 },
            { 71962, 10, -4 },
            { 54641, 10, -4 },
            { 63301, 10, -4 },
            { 45981, 10, -4 },
            { 2866, 10, -3 },
            { 3732, 10, -3 },
            { 45981, 10, -4 },
            { 54641, 10, -4 },
            { 2866, 10, -3 },
            { 3732, 10, -3 },
            { 3732, 10, -3 },
            { 2, 10, 0 },
            { 63301, 10, -4 },
            { 3732, 10, -3 },
            { 2, 10, 0 },
            { 2866, 10, -3 },
            { 31951, 10, -4 },
            { 23291, 10, -4 },
            { 4269, 10, -3 },
            { 54641, 10, -4 },
            { 68671, 10, -4 },
            { 4269, 10, -3 },
            { 14631, 10, -4 },
            { 4269, 10, -3 },
            { 14631, 10, -4 }
          },
          y {
            { 406, 10, -2 },
            { -44, 10, -2 },
            { -344, 10, -2 },
            { -344, 10, -2 },
            { -344, 10, -2 },
            { -194, 10, -2 },
            { -194, 10, -2 },
            { 106, 10, -2 },
            { -144, 10, -2 },
            { -294, 10, -2 },
            { -144, 10, -2 },
            { 6, 10, -2 },
            { -44, 10, -2 },
            { 156, 10, -2 },
            { 156, 10, -2 },
            { -294, 10, -2 },
            { 256, 10, -2 },
            { 256, 10, -2 },
            { 306, 10, -2 },
            { -175, 10, -2 },
            { -25, 10, -2 },
            { -13, 10, -2 },
            { -406, 10, -2 },
            { -163, 10, -2 },
            { 125, 10, -2 },
            { 125, 10, -2 },
            { 287, 10, -2 },
            { 287, 10, -2 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              8,
              8,
              14,
              15,
              17,
              18
            },
            aid2 {
              14,
              15,
              17,
              18,
              19,
              19
            }
          }
        }
      }
    }
  },
  charge 0,
  props {
    {
      urn {
        label "Compound",
        name "Canonicalized",
        datatype uint,
        release "2012.11.26"
      },
      value ival 1
    },
    {
      urn {
        label "Compound Complexity",
        datatype double,
        implementation "E_COMPLEXITY",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value fval { 441, 10, 0 }
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Acceptor",
        datatype uint,
        implementation "E_NHACCEPTORS",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value ival 3
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Donor",
        datatype uint,
        implementation "E_NHDONORS",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value ival 2
    },
    {
      urn {
        label "Count",
        name "Rotatable Bond",
        datatype uint,
        implementation "E_NROTBONDS",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value ival 2
    },
    {
      urn {
        label "Fingerprint",
        name "SubStructure Keys",
        datatype fingerprint,
        parameters "extended 2",
        implementation "E_SCREEN",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value binary '00000371C07330000010000000000000000000000000000000003C4000
000000000000010000001E0050000001AC00819800310082C00000880221521000820000200004
0888010000E888202A885110842000288522088B970080000E0200000000000000040000000000
0000000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "5-[(E)-3-(4-bromophenyl)prop-2-enylidene]hexahydropyrimidine
-2,4,6-trione"
    },
    {
      urn {
        label "IUPAC Name",
        name "CAS-like Style",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "5-[(E)-3-(4-bromophenyl)prop-2-enylidene]-1,3-diazinane-2,4,
6-trione"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "5-[(E)-3-(4-bromophenyl)prop-2-enylidene]-1,3-diazinane-2,4,
6-trione"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "5-[(E)-3-(4-bromophenyl)prop-2-enylidene]-1,3-diazinane-2,4,
6-trione"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "5-[(E)-3-(4-bromophenyl)prop-2-enylidene]barbituric acid"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "InChI=1S/C13H9BrN2O3/c14-9-6-4-8(5-7-9)2-1-3-10-11(17)15-13(
19)16-12(10)18/h1-7H,(H2,15,16,17,18,19)/b2-1+"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "ODLFIJXDFCHIRY-OWOJBTEDSA-N"
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 319979654, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value sval "C13H9BrN2O3"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 32112616, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "C1=CC(=CC=C1C=CC=C2C(=O)NC(=O)NC2=O)Br"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "C1=CC(=CC=C1/C=C/C=C2C(=O)NC(=O)NC2=O)Br"
    },
    {
      urn {
        label "Topological",
        name "Polar Surface Area",
        datatype double,
        implementation "E_TPSA",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value fval { 753, 10, -1 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 319979654, 10, -6 }
    }
  },
  count {
    heavy-atom 19,
    atom-chiral 0,
    atom-chiral-def 0,
    atom-chiral-undef 0,
    bond-chiral 1,
    bond-chiral-def 1,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 5
  }
}