PC-Compound ::= {
  id {
    id cid 4483801
  },
  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,
      35
    },
    element {
      o,
      o,
      o,
      o,
      o,
      o,
      n,
      n,
      n,
      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
    },
    charge {
      {
        aid 3,
        value -1
      },
      {
        aid 4,
        value -1
      },
      {
        aid 8,
        value 1
      },
      {
        aid 9,
        value 1
      }
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      7,
      8,
      9,
      10,
      10,
      11,
      11,
      12,
      12,
      12,
      13,
      14,
      14,
      14,
      15,
      15,
      17,
      17,
      18,
      18,
      19,
      20,
      22,
      22,
      22,
      23,
      24,
      24,
      24
    },
    aid2 {
      16,
      21,
      8,
      9,
      8,
      9,
      10,
      21,
      19,
      20,
      11,
      13,
      15,
      22,
      13,
      16,
      24,
      25,
      17,
      18,
      21,
      16,
      26,
      20,
      27,
      19,
      28,
      23,
      23,
      29,
      30,
      31,
      32,
      33,
      34,
      35
    },
    order {
      double,
      double,
      single,
      single,
      double,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      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,
        30,
        31,
        32,
        33,
        34,
        35
      },
      conformers {
        {
          x {
            { 54641, 10, -4 },
            { 3732, 10, -3 },
            { 63301, 10, -4 },
            { 2866, 10, -3 },
            { 71962, 10, -4 },
            { 2, 10, 0 },
            { 54641, 10, -4 },
            { 63301, 10, -4 },
            { 2866, 10, -3 },
            { 54641, 10, -4 },
            { 45981, 10, -4 },
            { 63301, 10, -4 },
            { 63301, 10, -4 },
            { 45981, 10, -4 },
            { 45981, 10, -4 },
            { 54641, 10, -4 },
            { 3732, 10, -3 },
            { 54641, 10, -4 },
            { 54641, 10, -4 },
            { 3732, 10, -3 },
            { 45981, 10, -4 },
            { 3732, 10, -3 },
            { 45981, 10, -4 },
            { 71962, 10, -4 },
            { 68671, 10, -4 },
            { 40611, 10, -4 },
            { 31951, 10, -4 },
            { 6001, 10, -3 },
            { 3422, 10, -3 },
            { 31951, 10, -4 },
            { 4042, 10, -3 },
            { 45981, 10, -4 },
            { 75062, 10, -4 },
            { 77331, 10, -4 },
            { 68862, 10, -4 }
          },
          y {
            { 425, 10, -2 },
            { 25, 10, -2 },
            { -425, 10, -2 },
            { -425, 10, -2 },
            { -275, 10, -2 },
            { -275, 10, -2 },
            { 25, 10, -2 },
            { -325, 10, -2 },
            { -325, 10, -2 },
            { 125, 10, -2 },
            { 175, 10, -2 },
            { 275, 10, -2 },
            { 175, 10, -2 },
            { -125, 10, -2 },
            { 275, 10, -2 },
            { 325, 10, -2 },
            { -175, 10, -2 },
            { -175, 10, -2 },
            { -275, 10, -2 },
            { -275, 10, -2 },
            { -25, 10, -2 },
            { 125, 10, -2 },
            { -325, 10, -2 },
            { 325, 10, -2 },
            { 144, 10, -2 },
            { 306, 10, -2 },
            { -144, 10, -2 },
            { -144, 10, -2 },
            { 17869, 10, -4 },
            { 94, 10, -2 },
            { 7131, 10, -4 },
            { -387, 10, -2 },
            { 27131, 10, -4 },
            { 356, 10, -2 },
            { 37869, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              14,
              14,
              17,
              18,
              19,
              20
            },
            aid2 {
              17,
              18,
              20,
              19,
              23,
              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 "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value fval { 673, 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 6
    },
    {
      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 1
    },
    {
      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 '00000371C0733800000000000000000000000000000000000000304000
000000000000010000001E00040000000C0C81980032C082104000A903A5725700820000240200
2088013064DA08203280D5D180210060800008C9871C88008E0000004004000000000000800800
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 "N-(2,5-dimethyl-4-oxo-cyclohexa-2,5-dien-1-ylidene)-3,5-dini
tro-benzamide"
    },
    {
      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 "N-(2,5-dimethyl-4-oxo-1-cyclohexa-2,5-dienylidene)-3,5-dinit
robenzamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "N-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-3,5-dinit
robenzamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "N-(2,5-dimethyl-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene
)-3,5-dinitro-benzamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "N-(4-keto-2,5-dimethyl-cyclohexa-2,5-dien-1-ylidene)-3,5-din
itro-benzamide"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "nist.gov",
        release "2012.02.08"
      },
      value sval "InChI=1S/C15H11N3O6/c1-8-4-14(19)9(2)3-13(8)16-15(20)10-5-11
(17(21)22)7-12(6-10)18(23)24/h3-7H,1-2H3"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "nist.gov",
        release "2012.02.08"
      },
      value sval "XQRHXDFCXPUEFC-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 { 22, 10, -1 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 329064785, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value sval "C15H11N3O6"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 32926434, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "CC1=CC(=NC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])C(=CC1
=O)C"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "CC1=CC(=NC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])C(=CC1
=O)C"
    },
    {
      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 { 138, 10, 0 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 329064785, 10, -6 }
    }
  },
  count {
    heavy-atom 24,
    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 9
  }
}