PC-Compound ::= {
  id {
    id cid 4659569
  },
  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
    },
    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,
      h,
      h
    },
    charge {
      {
        aid 4,
        value -1
      },
      {
        aid 6,
        value 1
      }
    }
  },
  bonds {
    aid1 {
      1,
      2,
      2,
      3,
      3,
      4,
      5,
      6,
      7,
      7,
      7,
      8,
      8,
      8,
      10,
      10,
      11,
      11,
      12,
      13,
      14,
      14,
      14,
      15,
      15,
      16,
      16,
      18,
      19,
      20,
      20,
      20
    },
    aid2 {
      9,
      13,
      30,
      17,
      31,
      6,
      6,
      12,
      9,
      10,
      11,
      9,
      15,
      16,
      12,
      21,
      13,
      22,
      17,
      17,
      18,
      19,
      20,
      18,
      23,
      19,
      24,
      25,
      26,
      27,
      28,
      29
    },
    order {
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      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
      },
      conformers {
        {
          x {
            { 68671, 10, -4 },
            { 25369, 10, -4 },
            { 25369, 10, -4 },
            { 5135, 10, -3 },
            { 3403, 10, -3 },
            { 4269, 10, -3 },
            { 5135, 10, -3 },
            { 6001, 10, -3 },
            { 6001, 10, -3 },
            { 5135, 10, -3 },
            { 4269, 10, -3 },
            { 4269, 10, -3 },
            { 3403, 10, -3 },
            { 6001, 10, -3 },
            { 5135, 10, -3 },
            { 68671, 10, -4 },
            { 3403, 10, -3 },
            { 5135, 10, -3 },
            { 68671, 10, -4 },
            { 6001, 10, -3 },
            { 5672, 10, -3 },
            { 4269, 10, -3 },
            { 45981, 10, -4 },
            { 7404, 10, -3 },
            { 45981, 10, -4 },
            { 7404, 10, -3 },
            { 5381, 10, -3 },
            { 6001, 10, -3 },
            { 6621, 10, -3 },
            { 25369, 10, -4 },
            { 2, 10, 0 }
          },
          y {
            { 75, 10, -2 },
            { 25, 10, -2 },
            { 225, 10, -2 },
            { 375, 10, -2 },
            { 375, 10, -2 },
            { 325, 10, -2 },
            { 75, 10, -2 },
            { -75, 10, -2 },
            { 25, 10, -2 },
            { 175, 10, -2 },
            { 25, 10, -2 },
            { 225, 10, -2 },
            { 75, 10, -2 },
            { -275, 10, -2 },
            { -125, 10, -2 },
            { -125, 10, -2 },
            { 175, 10, -2 },
            { -225, 10, -2 },
            { -225, 10, -2 },
            { -375, 10, -2 },
            { 206, 10, -2 },
            { -37, 10, -2 },
            { -94, 10, -2 },
            { -94, 10, -2 },
            { -256, 10, -2 },
            { -256, 10, -2 },
            { -375, 10, -2 },
            { -437, 10, -2 },
            { -375, 10, -2 },
            { -37, 10, -2 },
            { 194, 10, -2 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              7,
              7,
              8,
              8,
              10,
              11,
              12,
              13,
              14,
              14,
              15,
              16
            },
            aid2 {
              10,
              11,
              15,
              16,
              12,
              13,
              17,
              17,
              18,
              19,
              18,
              19
            }
          }
        }
      }
    }
  },
  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 { 372, 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 5
    },
    {
      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 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 '00000371C0723800000000000000000000000000000000000000306000
000000000000014000001E00040800000C0C81980032C6801042008902A4524300820000242200
28880107ECCA0B263292959380710166C05909D9879EDCF1CE6000014200005000C00002840000
A000000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "(3,4-dihydroxy-5-nitro-phenyl)-(p-tolyl)methanone"
    },
    {
      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 "(3,4-dihydroxy-5-nitrophenyl)-(4-methylphenyl)methanone"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "(3,4-dihydroxy-5-nitrophenyl)-(4-methylphenyl)methanone"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "(4-methylphenyl)-[3-nitro-4,5-bis(oxidanyl)phenyl]methanone"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "(3,4-dihydroxy-5-nitro-phenyl)-(p-tolyl)methanone"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)1
4(18)12(16)7-10/h2-7,16,18H,1H3"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "MIQPIUSUKVNLNT-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 { 33, 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 { 273063722, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value sval "C14H11NO5"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 27324084, 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)C(=O)C2=CC(=C(C(=C2)O)O)[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 "CC1=CC=C(C=C1)C(=O)C2=CC(=C(C(=C2)O)O)[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 { 103, 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 { 273063722, 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 65
  }
}