PC-Compound ::= {
  id {
    id cid 1909759
  },
  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
    },
    element {
      o,
      o,
      o,
      o,
      n,
      n,
      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
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      3,
      4,
      5,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      8,
      8,
      8,
      11,
      11,
      12,
      12,
      14,
      14,
      14,
      15,
      15,
      16,
      17,
      18,
      18,
      19,
      19,
      19,
      20,
      20,
      21,
      22
    },
    aid2 {
      9,
      10,
      21,
      22,
      13,
      7,
      9,
      10,
      10,
      13,
      26,
      11,
      12,
      9,
      13,
      15,
      16,
      23,
      17,
      24,
      16,
      17,
      19,
      18,
      25,
      27,
      28,
      20,
      21,
      29,
      30,
      31,
      22,
      32,
      33,
      34
    },
    order {
      double,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single
    }
  },
  stereo {
    planar {
      left 8,
      ltop 9,
      lbottom 13,
      right 15,
      rtop 25,
      rbottom 18,
      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,
        29,
        30,
        31,
        32,
        33,
        34
      },
      conformers {
        {
          x {
            { 2809, 10, -3 },
            { 62731, 10, -4 },
            { 2309, 10, -3 },
            { 45411, 10, -4 },
            { 45411, 10, -4 },
            { 54071, 10, -4 },
            { 45411, 10, -4 },
            { 3675, 10, -3 },
            { 3675, 10, -3 },
            { 54071, 10, -4 },
            { 3675, 10, -3 },
            { 54071, 10, -4 },
            { 45411, 10, -4 },
            { 45411, 10, -4 },
            { 2809, 10, -3 },
            { 3675, 10, -3 },
            { 54071, 10, -4 },
            { 2809, 10, -3 },
            { 45411, 10, -4 },
            { 3618, 10, -3 },
            { 2, 10, 0 },
            { 3309, 10, -3 },
            { 31381, 10, -4 },
            { 5944, 10, -3 },
            { 22721, 10, -4 },
            { 5944, 10, -3 },
            { 31381, 10, -4 },
            { 5944, 10, -3 },
            { 39211, 10, -4 },
            { 45411, 10, -4 },
            { 51611, 10, -4 },
            { 42077, 10, -4 },
            { 14103, 10, -4 },
            { 36734, 10, -4 }
          },
          y {
            { -2694, 10, -4 },
            { -2694, 10, -4 },
            { 42694, 10, -4 },
            { 27306, 10, -4 },
            { -2694, 10, -4 },
            { 12306, 10, -4 },
            { -12694, 10, -4 },
            { 12306, 10, -4 },
            { 2306, 10, -4 },
            { 2306, 10, -4 },
            { -17694, 10, -4 },
            { -17694, 10, -4 },
            { 17306, 10, -4 },
            { -32694, 10, -4 },
            { 17306, 10, -4 },
            { -27694, 10, -4 },
            { -27694, 10, -4 },
            { 27306, 10, -4 },
            { -42694, 10, -4 },
            { 33184, 10, -4 },
            { 33184, 10, -4 },
            { 42694, 10, -4 },
            { -14594, 10, -4 },
            { -14594, 10, -4 },
            { 14206, 10, -4 },
            { 15406, 10, -4 },
            { -30794, 10, -4 },
            { -30794, 10, -4 },
            { -42694, 10, -4 },
            { -48894, 10, -4 },
            { -42694, 10, -4 },
            { 31268, 10, -4 },
            { 31268, 10, -4 },
            { 4771, 10, -3 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              3,
              3,
              7,
              7,
              11,
              12,
              14,
              14,
              18,
              18,
              20
            },
            aid2 {
              21,
              22,
              11,
              12,
              16,
              17,
              16,
              17,
              20,
              21,
              22
            }
          }
        }
      }
    }
  },
  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 { 52, 10, 1 }
    },
    {
      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 1
    },
    {
      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 2
    },
    {
      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 '00000371C07B38000000000000000000000000000001200000003C4000
00000000000001C000001E00100000000C08A1980233C483C0044088022D52D000820800252200
088801066CC88C263ACCF59B863928ECC533C8E9A71080000E0800000000000000100000000000
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 "(5E)-5-(3-furylmethylene)-1-(p-tolyl)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 "(5E)-5-(3-furanylmethylidene)-1-(4-methylphenyl)-1,3-diazina
ne-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 "(5E)-5-(furan-3-ylmethylidene)-1-(4-methylphenyl)-1,3-diazin
ane-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 "(5E)-5-(furan-3-ylmethylidene)-1-(4-methylphenyl)-1,3-diazin
ane-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 "(5E)-5-(3-furfurylidene)-1-(p-tolyl)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/C16H12N2O4/c1-10-2-4-12(5-3-10)18-15(20)13(14(19)17
-16(18)21)8-11-6-7-22-9-11/h2-9H,1H3,(H,17,19,21)/b13-8+"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "SBMGYJWFXRUVER-MDWZMJQESA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2011.09.13"
      },
      value fval { 21, 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 { 296079707, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value sval "C16H12N2O4"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 29627748, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "CC1=CC=C(C=C1)N2C(=O)C(=CC3=COC=C3)C(=O)NC2=O"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "CC1=CC=C(C=C1)N2C(=O)/C(=C/C3=COC=C3)/C(=O)NC2=O"
    },
    {
      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 { 796, 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 { 296079707, 10, -6 }
    }
  },
  count {
    heavy-atom 22,
    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 3
  }
}