PC-Compound ::= {
  id {
    id cid 2797138
  },
  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
    },
    element {
      cl,
      f,
      o,
      o,
      o,
      n,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      4,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      9,
      10,
      13,
      14,
      16,
      16,
      17,
      17,
      18
    },
    aid2 {
      13,
      14,
      11,
      12,
      15,
      11,
      15,
      20,
      12,
      15,
      21,
      10,
      11,
      12,
      10,
      13,
      14,
      19,
      16,
      17,
      18,
      22,
      18,
      23,
      24
    },
    order {
      single,
      single,
      double,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      double,
      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
      },
      conformers {
        {
          x {
            { 49544, 10, -4 },
            { 23008, 10, -4 },
            { 42704, 10, -4 },
            { 60024, 10, -4 },
            { 77345, 10, -4 },
            { 60024, 10, -4 },
            { 68685, 10, -4 },
            { 51364, 10, -4 },
            { 36276, 10, -4 },
            { 42704, 10, -4 },
            { 51364, 10, -4 },
            { 60024, 10, -4 },
            { 39696, 10, -4 },
            { 26428, 10, -4 },
            { 68685, 10, -4 },
            { 33268, 10, -4 },
            { 2, 10, 0 },
            { 2342, 10, -3 },
            { 38718, 10, -4 },
            { 60024, 10, -4 },
            { 74054, 10, -4 },
            { 35389, 10, -4 },
            { 13894, 10, -4 },
            { 19435, 10, -4 }
          },
          y {
            { 19535, 10, -4 },
            { -2732, 10, -4 },
            { -19259, 10, -4 },
            { 10741, 10, -4 },
            { -19259, 10, -4 },
            { -19259, 10, -4 },
            { -4259, 10, -4 },
            { -4259, 10, -4 },
            { 8402, 10, -4 },
            { 741, 10, -4 },
            { -14259, 10, -4 },
            { 741, 10, -4 },
            { 17798, 10, -4 },
            { 6665, 10, -4 },
            { -14259, 10, -4 },
            { 25459, 10, -4 },
            { 14326, 10, -4 },
            { 23722, 10, -4 },
            { -4008, 10, -4 },
            { -25459, 10, -4 },
            { -1159, 10, -4 },
            { 31285, 10, -4 },
            { 13249, 10, -4 },
            { 28472, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              9,
              9,
              13,
              14,
              16,
              17
            },
            aid2 {
              13,
              14,
              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 "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value fval { 416, 10, 0 }
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Acceptor",
        datatype uint,
        implementation "E_NHACCEPTORS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value ival 4
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Donor",
        datatype uint,
        implementation "E_NHDONORS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value ival 2
    },
    {
      urn {
        label "Count",
        name "Rotatable Bond",
        datatype uint,
        implementation "E_NROTBONDS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value ival 1
    },
    {
      urn {
        label "Fingerprint",
        name "SubStructure Keys",
        datatype fingerprint,
        parameters "extended 2",
        implementation "E_SCREEN",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value binary '00000371807331000400000000000000000000000000000000003C4000
000000000000010000001F02100000000C02819828310082C00000880221521000820000200500
0888010002C888202A8953108420002885220889870080000E0000000000010000000000000002
0000000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "5-[(2-chloro-6-fluoro-phenyl)methylene]hexahydropyrimidine-2
,4,6-trione"
    },
    {
      urn {
        label "IUPAC Name",
        name "CAS-like Style",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "5-[(2-chloro-6-fluorophenyl)methylidene]-1,3-diazinane-2,4,6
-trione"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "5-[(2-chloro-6-fluorophenyl)methylidene]-1,3-diazinane-2,4,6
-trione"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "5-[(2-chloranyl-6-fluoranyl-phenyl)methylidene]-1,3-diazinan
e-2,4,6-trione"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "5-(2-chloro-6-fluoro-benzylidene)barbituric acid"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "InChI=1S/C11H6ClFN2O3/c12-7-2-1-3-8(13)5(7)4-6-9(16)14-11(18
)15-10(6)17/h1-4H,(H2,14,15,16,17,18)"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "FOXOBSVKABALOK-UHFFFAOYSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2011.09.13"
      },
      value fval { 17, 10, -1 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 268005098, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value sval "C11H6ClFN2O3"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 268628343, 10, -6 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "C1=CC(=C(C(=C1)Cl)C=C2C(=O)NC(=O)NC2=O)F"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "C1=CC(=C(C(=C1)Cl)C=C2C(=O)NC(=O)NC2=O)F"
    },
    {
      urn {
        label "Topological",
        name "Polar Surface Area",
        datatype double,
        implementation "E_TPSA",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value fval { 753, 10, -1 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 268005098, 10, -6 }
    }
  },
  count {
    heavy-atom 18,
    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 5
  }
}