PC-Compound ::= {
  id {
    id cid 1550927
  },
  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
    },
    element {
      s,
      o,
      o,
      o,
      o,
      n,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      1,
      1,
      2,
      3,
      6,
      6,
      6,
      7,
      7,
      8,
      8,
      9,
      9,
      10,
      11,
      11,
      12,
      12,
      13,
      13,
      14,
      15,
      16,
      17,
      17,
      17
    },
    aid2 {
      3,
      4,
      5,
      11,
      10,
      27,
      7,
      8,
      10,
      9,
      18,
      12,
      13,
      14,
      17,
      14,
      15,
      16,
      15,
      19,
      16,
      20,
      21,
      22,
      23,
      24,
      25,
      26
    },
    order {
      single,
      double,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      double,
      single,
      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
      },
      conformers {
        {
          x {
            { 37601, 10, -4 },
            { 2, 10, 0 },
            { 37601, 10, -4 },
            { 27601, 10, -4 },
            { 47601, 10, -4 },
            { 37601, 10, -4 },
            { 45691, 10, -4 },
            { 37601, 10, -4 },
            { 42601, 10, -4 },
            { 29511, 10, -4 },
            { 37601, 10, -4 },
            { 2894, 10, -3 },
            { 46261, 10, -4 },
            { 32601, 10, -4 },
            { 2894, 10, -3 },
            { 46261, 10, -4 },
            { 48479, 10, -4 },
            { 51588, 10, -4 },
            { 23571, 10, -4 },
            { 5163, 10, -3 },
            { 28956, 10, -4 },
            { 23571, 10, -4 },
            { 5163, 10, -3 },
            { 53494, 10, -4 },
            { 52123, 10, -4 },
            { 43463, 10, -4 },
            { 32231, 10, -4 }
          },
          y {
            { -25189, 10, -4 },
            { 17598, 10, -4 },
            { -35189, 10, -4 },
            { -25189, 10, -4 },
            { -25189, 10, -4 },
            { 14811, 10, -4 },
            { 20689, 10, -4 },
            { 4811, 10, -4 },
            { 30199, 10, -4 },
            { 20689, 10, -4 },
            { -15189, 10, -4 },
            { -189, 10, -4 },
            { -189, 10, -4 },
            { 30199, 10, -4 },
            { -10189, 10, -4 },
            { -10189, 10, -4 },
            { 38289, 10, -4 },
            { 18773, 10, -4 },
            { 2911, 10, -4 },
            { 2911, 10, -4 },
            { 35215, 10, -4 },
            { -13289, 10, -4 },
            { -13289, 10, -4 },
            { 34645, 10, -4 },
            { 43305, 10, -4 },
            { 41934, 10, -4 },
            { -38289, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              6,
              6,
              7,
              8,
              8,
              9,
              10,
              11,
              11,
              12,
              13
            },
            aid2 {
              7,
              10,
              9,
              12,
              13,
              14,
              14,
              15,
              16,
              15,
              16
            }
          }
        }
      }
    }
  },
  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 { 443, 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 '00000371C0733800400000000000000000000000000100000000300000
000000000000010000001E0418080000080881D00032C182620082880025525070C20440210200
1AA8180064C8082022C09191842008609400C8C947100000000004000000000000000800000000
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 "4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid"
    },
    {
      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 "4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "4-(5-methyl-3-oxidanylidene-1H-pyrazol-2-yl)benzenesulfonic
 acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "4-(5-keto-3-methyl-3-pyrazolin-1-yl)besylic acid"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "InChI=1S/C10H10N2O4S/c1-7-6-10(13)12(11-7)8-2-4-9(5-3-8)17(1
4,15)16/h2-6,11H,1H3,(H,14,15,16)"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "VFMNIJOKAXPZLE-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 { 6, 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 { 254036128, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value sval "C10H10N2O4S"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 2542624, 10, -4 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "CC1=CC(=O)N(N1)C2=CC=C(C=C2)S(=O)(=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(=O)N(N1)C2=CC=C(C=C2)S(=O)(=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 { 951, 10, -1 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 254036128, 10, -6 }
    }
  },
  count {
    heavy-atom 17,
    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 3
  }
}