PC-Compound ::= {
  id {
    id cid 254856
  },
  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
    },
    element {
      o,
      o,
      o,
      o,
      o,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    },
    charge {
      {
        aid 4,
        value -1
      },
      {
        aid 6,
        value 1
      }
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      7,
      7,
      8,
      8,
      9,
      9,
      10,
      10,
      11,
      12,
      14,
      14,
      15,
      16,
      16,
      17,
      17,
      18,
      18,
      19,
      19,
      20
    },
    aid2 {
      13,
      14,
      13,
      15,
      6,
      6,
      10,
      8,
      9,
      13,
      11,
      21,
      12,
      22,
      11,
      12,
      23,
      24,
      15,
      16,
      17,
      18,
      25,
      19,
      26,
      20,
      27,
      20,
      28,
      29
    },
    order {
      single,
      single,
      double,
      double,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      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,
        25,
        26,
        27,
        28,
        29
      },
      conformers {
        {
          x {
            { 51906, 10, -4 },
            { 51906, 10, -4 },
            { 43802, 10, -4 },
            { 101906, 10, -4 },
            { 101906, 10, -4 },
            { 96906, 10, -4 },
            { 66906, 10, -4 },
            { 71906, 10, -4 },
            { 71906, 10, -4 },
            { 86906, 10, -4 },
            { 81906, 10, -4 },
            { 81906, 10, -4 },
            { 56906, 10, -4 },
            { 41906, 10, -4 },
            { 37568, 10, -4 },
            { 37568, 10, -4 },
            { 27818, 10, -4 },
            { 27818, 10, -4 },
            { 2, 10, 0 },
            { 2, 10, 0 },
            { 68806, 10, -4 },
            { 68806, 10, -4 },
            { 85006, 10, -4 },
            { 85006, 10, -4 },
            { 41433, 10, -4 },
            { 26439, 10, -4 },
            { 26439, 10, -4 },
            { 14414, 10, -4 },
            { 14414, 10, -4 }
          },
          y {
            { -246, 10, -4 },
            { 17074, 10, -4 },
            { -17074, 10, -4 },
            { 17074, 10, -4 },
            { -246, 10, -4 },
            { 8414, 10, -4 },
            { 8414, 10, -4 },
            { -246, 10, -4 },
            { 17074, 10, -4 },
            { 8414, 10, -4 },
            { -246, 10, -4 },
            { 17074, 10, -4 },
            { 8414, 10, -4 },
            { -246, 10, -4 },
            { -9256, 10, -4 },
            { 8763, 10, -4 },
            { -11481, 10, -4 },
            { 10989, 10, -4 },
            { -5246, 10, -4 },
            { 4754, 10, -4 },
            { -5616, 10, -4 },
            { 22444, 10, -4 },
            { -5616, 10, -4 },
            { 22444, 10, -4 },
            { 13611, 10, -4 },
            { -17526, 10, -4 },
            { 17033, 10, -4 },
            { -7936, 10, -4 },
            { 7444, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              7,
              7,
              8,
              9,
              10,
              10,
              14,
              14,
              15,
              16,
              17,
              18,
              19
            },
            aid2 {
              8,
              9,
              11,
              12,
              11,
              12,
              15,
              16,
              17,
              18,
              19,
              20,
              20
            }
          }
        }
      }
    }
  },
  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 { 504, 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 5
    },
    {
      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 0
    },
    {
      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 3
    },
    {
      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 '00000371C0723800000000000000000000000000000000000000300000
000400000000010000001E00040000000C0C81980030C8801044008902A4D24B02820800242200
288801406CCA08263280B59D82310064C00108E98798D9219E0800000000000000100000000000
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 "(7-oxocyclohepta-1,3,5-trien-1-yl) 4-nitrobenzoate"
    },
    {
      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-nitrobenzoic acid (7-oxo-1-cyclohepta-1,3,5-trienyl) ester"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "(7-oxocyclohepta-1,3,5-trien-1-yl) 4-nitrobenzoate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "(7-oxidanylidenecyclohepta-1,3,5-trien-1-yl) 4-nitrobenzoate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "4-nitrobenzoic acid (7-ketocyclohepta-1,3,5-trien-1-yl) ester"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "nist.gov",
        release "2012.02.08"
      },
      value sval "InChI=1S/C14H9NO5/c16-12-4-2-1-3-5-13(12)20-14(17)10-6-8-11(
9-7-10)15(18)19/h1-9H"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "nist.gov",
        release "2012.02.08"
      },
      value sval "FYMMOYJRZNRRAT-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 { 3, 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 { 271048072, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value sval "C14H9NO5"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 27122496, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "C1=CC=C(C(=O)C=C1)OC(=O)C2=CC=C(C=C2)[N+](=O)[O-]"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "C1=CC=C(C(=O)C=C1)OC(=O)C2=CC=C(C=C2)[N+](=O)[O-]"
    },
    {
      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 { 892, 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 { 271048072, 10, -6 }
    }
  },
  count {
    heavy-atom 20,
    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 1
  }
}