PC-Compound ::= {
  id {
    id cid 2952
  },
  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
    },
    element {
      o,
      o,
      o,
      o,
      o,
      n,
      n,
      n,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    },
    charge {
      {
        aid 4,
        value -1
      },
      {
        aid 9,
        value 1
      }
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      3,
      4,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      9,
      10,
      10,
      10,
      11,
      11,
      12,
      12,
      13,
      13,
      16,
      16,
      17,
      18,
      18,
      19,
      19,
      20,
      21,
      21,
      22,
      23
    },
    aid2 {
      11,
      13,
      14,
      15,
      9,
      9,
      8,
      10,
      15,
      14,
      15,
      27,
      20,
      21,
      14,
      24,
      25,
      12,
      16,
      18,
      19,
      17,
      20,
      17,
      26,
      28,
      22,
      29,
      23,
      30,
      31,
      22,
      23,
      32,
      33
    },
    order {
      single,
      single,
      double,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single
    }
  },
  stereo {
    planar {
      left 8,
      ltop -1,
      lbottom 6,
      right 20,
      rtop 13,
      rbottom 31,
      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,
        29,
        30,
        31,
        32,
        33
      },
      conformers {
        {
          x {
            { 47199, 10, -4 },
            { 2, 10, 0 },
            { 55202, 10, -4 },
            { 63949, 10, -4 },
            { 46629, 10, -4 },
            { 42601, 10, -4 },
            { 37601, 10, -4 },
            { 48479, 10, -4 },
            { 55289, 10, -4 },
            { 32601, 10, -4 },
            { 55289, 10, -4 },
            { 55289, 10, -4 },
            { 50289, 10, -4 },
            { 29511, 10, -4 },
            { 45691, 10, -4 },
            { 63379, 10, -4 },
            { 60289, 10, -4 },
            { 46629, 10, -4 },
            { 63949, 10, -4 },
            { 44411, 10, -4 },
            { 55289, 10, -4 },
            { 46629, 10, -4 },
            { 63949, 10, -4 },
            { 26536, 10, -4 },
            { 33249, 10, -4 },
            { 69276, 10, -4 },
            { 37601, 10, -4 },
            { 63933, 10, -4 },
            { 41259, 10, -4 },
            { 69319, 10, -4 },
            { 38245, 10, -4 },
            { 41259, 10, -4 },
            { 69319, 10, -4 }
          },
          y {
            { -2768, 10, -4 },
            { 44659, 10, -4 },
            { 44659, 10, -4 },
            { -53646, 10, -4 },
            { -53646, 10, -4 },
            { 32058, 10, -4 },
            { 47446, 10, -4 },
            { 23968, 10, -4 },
            { -48646, 10, -4 },
            { 32058, 10, -4 },
            { -8646, 10, -4 },
            { -18646, 10, -4 },
            { 6742, 10, -4 },
            { 41569, 10, -4 },
            { 41569, 10, -4 },
            { -2768, 10, -4 },
            { 6742, 10, -4 },
            { -23646, 10, -4 },
            { -23646, 10, -4 },
            { 14832, 10, -4 },
            { -38646, 10, -4 },
            { -33646, 10, -4 },
            { -33646, 10, -4 },
            { 30769, 10, -4 },
            { 25892, 10, -4 },
            { -4684, 10, -4 },
            { 53646, 10, -4 },
            { 11758, 10, -4 },
            { -20546, 10, -4 },
            { -20546, 10, -4 },
            { 14184, 10, -4 },
            { -36746, 10, -4 },
            { -36746, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              crossed,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              1,
              1,
              8,
              11,
              12,
              12,
              13,
              16,
              18,
              19,
              21,
              21
            },
            aid2 {
              11,
              13,
              20,
              16,
              18,
              19,
              17,
              17,
              22,
              23,
              22,
              23
            }
          }
        }
      }
    }
  },
  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 { 524, 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 6
    },
    {
      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 3
    },
    {
      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 '00000371C073B800000000000000000000000000000162400000300000
00000000000001C000001E001C0000000C0CC1980431C482D04440A902B5735304920800242200
3E8801AE6CDA8C66B284B5BB923920FCDF3308E98798D9F19E0800000000000000100000000000
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 "1-[[5-(4-nitrophenyl)-2-furyl]methyleneamino]imidazolidine-2
,4-dione"
    },
    {
      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 "1-[[5-(4-nitrophenyl)-2-furanyl]methylideneamino]imidazolidi
ne-2,4-dione"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "1-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]imidazolidi
ne-2,4-dione"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "1-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]imidazolidi
ne-2,4-dione"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "1-[[5-(4-nitrophenyl)-2-furyl]methyleneamino]hydantoin"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "InChI=1S/C14H10N4O5/c19-13-8-17(14(20)16-13)15-7-11-5-6-12(2
3-11)9-1-3-10(4-2-9)18(21)22/h1-7H,8H2,(H,16,19,20)"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "OZOMQRBLCMDCEG-UHFFFAOYSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3",
        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 { 314065119, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value sval "C14H10N4O5"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 314253, 10, -3 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "C1C(=O)NC(=O)N1N=CC2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-]"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "C1C(=O)NC(=O)N1N=CC2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[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 { 121, 10, 0 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 314065119, 10, -6 }
    }
  },
  count {
    heavy-atom 23,
    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
  }
}