PC-Compound ::= {
  id {
    id cid 1794750
  },
  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,
      36,
      37,
      38,
      39,
      40,
      41
    },
    element {
      cl,
      o,
      o,
      o,
      o,
      o,
      n,
      n,
      n,
      c,
      c,
      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,
      h,
      h
    },
    charge {
      {
        aid 5,
        value -1
      },
      {
        aid 9,
        value 1
      }
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      3,
      4,
      5,
      6,
      7,
      7,
      7,
      8,
      8,
      9,
      10,
      10,
      10,
      11,
      11,
      13,
      13,
      13,
      14,
      16,
      17,
      17,
      18,
      18,
      19,
      19,
      20,
      20,
      21,
      22,
      22,
      22,
      23,
      25,
      26,
      26,
      26,
      27,
      27,
      27
    },
    aid2 {
      24,
      12,
      16,
      41,
      15,
      9,
      9,
      8,
      11,
      12,
      15,
      29,
      21,
      12,
      14,
      15,
      19,
      20,
      14,
      16,
      18,
      28,
      17,
      23,
      26,
      21,
      30,
      24,
      31,
      25,
      32,
      23,
      24,
      25,
      27,
      33,
      34,
      35,
      36,
      37,
      38,
      39,
      40
    },
    order {
      single,
      double,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    planar {
      left 10,
      ltop 12,
      lbottom 15,
      right 14,
      rtop 13,
      rbottom 28,
      parity same,
      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,
        35,
        36,
        37,
        38,
        39,
        40,
        41
      },
      conformers {
        {
          x {
            { 95202, 10, -4 },
            { 62565, 10, -4 },
            { 25369, 10, -4 },
            { 44964, 10, -4 },
            { 6001, 10, -3 },
            { 68671, 10, -4 },
            { 67177, 10, -4 },
            { 62177, 10, -4 },
            { 6001, 10, -3 },
            { 5135, 10, -3 },
            { 77122, 10, -4 },
            { 60486, 10, -4 },
            { 4269, 10, -3 },
            { 4269, 10, -3 },
            { 52395, 10, -4 },
            { 3403, 10, -3 },
            { 3403, 10, -3 },
            { 5135, 10, -3 },
            { 8119, 10, -3 },
            { 83, 10, -1 },
            { 5135, 10, -3 },
            { 97012, 10, -4 },
            { 4269, 10, -3 },
            { 91135, 10, -4 },
            { 92945, 10, -4 },
            { 25369, 10, -4 },
            { 106958, 10, -4 },
            { 3732, 10, -3 },
            { 64699, 10, -4 },
            { 5672, 10, -3 },
            { 77545, 10, -4 },
            { 80478, 10, -4 },
            { 4269, 10, -3 },
            { 96589, 10, -4 },
            { 22269, 10, -4 },
            { 2, 10, 0 },
            { 28469, 10, -4 },
            { 10631, 10, -3 },
            { 113124, 10, -4 },
            { 107606, 10, -4 },
            { 2, 10, 0 }
          },
          y {
            { -3342, 10, -4 },
            { -193, 10, -4 },
            { -1344, 10, -4 },
            { 30292, 10, -4 },
            { -31344, 10, -4 },
            { -16344, 10, -4 },
            { 1702, 10, -3 },
            { 2568, 10, -3 },
            { -21344, 10, -4 },
            { 13656, 10, -4 },
            { 15975, 10, -4 },
            { 9588, 10, -4 },
            { -1344, 10, -4 },
            { 8656, 10, -4 },
            { 23601, 10, -4 },
            { -6344, 10, -4 },
            { -16344, 10, -4 },
            { -6344, 10, -4 },
            { 6839, 10, -4 },
            { 24065, 10, -4 },
            { -16344, 10, -4 },
            { 13884, 10, -4 },
            { -21344, 10, -4 },
            { 5794, 10, -4 },
            { 2302, 10, -3 },
            { -21344, 10, -4 },
            { 12839, 10, -4 },
            { 11756, 10, -4 },
            { 31344, 10, -4 },
            { -3244, 10, -4 },
            { 1823, 10, -4 },
            { 29729, 10, -4 },
            { -27544, 10, -4 },
            { 28035, 10, -4 },
            { -15975, 10, -4 },
            { -24444, 10, -4 },
            { -26714, 10, -4 },
            { 6673, 10, -4 },
            { 12191, 10, -4 },
            { 19005, 10, -4 },
            { -4444, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              11,
              11,
              13,
              13,
              16,
              17,
              18,
              19,
              20,
              21,
              22,
              22
            },
            aid2 {
              19,
              20,
              16,
              18,
              17,
              23,
              21,
              24,
              25,
              23,
              24,
              25
            }
          }
        }
      }
    }
  },
  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 { 664, 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 '00000371C07B3800040000000000000000000000000160000000306000
000000000000014000001E021C0800000C0E81982032C682724200890225525300820400212700
3AA801046ECA08262ACBD39384700864C411C8D987B0C0600E0840024002090000108004800412
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 "(4Z)-1-(3-chloro-4-methyl-phenyl)-4-[(2-hydroxy-3-methyl-5-n
itro-phenyl)methylene]pyrazolidine-3,5-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 "(4Z)-1-(3-chloro-4-methylphenyl)-4-[(2-hydroxy-3-methyl-5-ni
trophenyl)methylidene]pyrazolidine-3,5-dione"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "(4Z)-1-(3-chloro-4-methylphenyl)-4-[(2-hydroxy-3-methyl-5-ni
trophenyl)methylidene]pyrazolidine-3,5-dione"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "(4Z)-1-(3-chloranyl-4-methyl-phenyl)-4-[(3-methyl-5-nitro-2-
oxidanyl-phenyl)methylidene]pyrazolidine-3,5-dione"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "(4Z)-1-(3-chloro-4-methyl-phenyl)-4-(2-hydroxy-3-methyl-5-ni
tro-benzylidene)pyrazolidine-3,5-quinone"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "InChI=1S/C18H14ClN3O5/c1-9-3-4-12(8-15(9)19)21-18(25)14(17(2
4)20-21)7-11-6-13(22(26)27)5-10(2)16(11)23/h3-8,23H,1-2H3,(H,20,24)/b14-7-"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "AZRSAHABUSVDJX-AUWJEWJLSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2011.09.13"
      },
      value fval { 37, 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 { 387062198, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value sval "C18H14ClN3O5"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 38777386, 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=C(C=C(C=C1)N2C(=O)C(=CC3=CC(=CC(=C3O)C)[N+](=O)[O-])C(=O
)N2)Cl"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "CC1=C(C=C(C=C1)N2C(=O)/C(=C\C3=CC(=CC(=C3O)C)[N+](=O)[O-])/C
(=O)N2)Cl"
    },
    {
      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 { 116, 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 { 387062198, 10, -6 }
    }
  },
  count {
    heavy-atom 27,
    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 11
  }
}