PC-Compound ::= {
  id {
    id cid 4170070
  },
  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
    },
    element {
      cl,
      s,
      o,
      o,
      o,
      o,
      o,
      n,
      n,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    },
    charge {
      {
        aid 6,
        value -1
      },
      {
        aid 10,
        value 1
      }
    }
  },
  bonds {
    aid1 {
      1,
      2,
      2,
      3,
      3,
      4,
      5,
      6,
      7,
      8,
      8,
      8,
      9,
      9,
      10,
      11,
      11,
      11,
      12,
      12,
      14,
      16,
      16,
      17,
      17,
      18,
      18,
      20,
      21,
      21,
      21,
      23,
      23,
      23
    },
    aid2 {
      19,
      13,
      14,
      22,
      23,
      15,
      22,
      10,
      10,
      13,
      15,
      24,
      12,
      13,
      18,
      15,
      16,
      17,
      14,
      21,
      22,
      19,
      25,
      20,
      26,
      19,
      20,
      27,
      28,
      29,
      30,
      31,
      32,
      33
    },
    order {
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      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
      },
      conformers {
        {
          x {
            { 2, 10, 0 },
            { 37891, 10, -4 },
            { 3917, 10, -3 },
            { 2866, 10, -3 },
            { 25158, 10, -4 },
            { 45981, 10, -4 },
            { 2866, 10, -3 },
            { 45981, 10, -4 },
            { 54071, 10, -4 },
            { 3732, 10, -3 },
            { 3732, 10, -3 },
            { 50981, 10, -4 },
            { 45981, 10, -4 },
            { 40981, 10, -4 },
            { 3732, 10, -3 },
            { 2866, 10, -3 },
            { 45981, 10, -4 },
            { 3732, 10, -3 },
            { 2866, 10, -3 },
            { 45981, 10, -4 },
            { 56859, 10, -4 },
            { 35103, 10, -4 },
            { 33292, 10, -4 },
            { 5135, 10, -3 },
            { 23291, 10, -4 },
            { 5135, 10, -3 },
            { 5135, 10, -3 },
            { 61874, 10, -4 },
            { 60503, 10, -4 },
            { 51843, 10, -4 },
            { 38308, 10, -4 },
            { 29648, 10, -4 },
            { 28277, 10, -4 }
          },
          y {
            { -35352, 10, -4 },
            { 15526, 10, -4 },
            { 42262, 10, -4 },
            { -352, 10, -4 },
            { 32081, 10, -4 },
            { -50352, 10, -4 },
            { -50352, 10, -4 },
            { -352, 10, -4 },
            { 15526, 10, -4 },
            { -45352, 10, -4 },
            { -15352, 10, -4 },
            { 25036, 10, -4 },
            { 9648, 10, -4 },
            { 25036, 10, -4 },
            { -5352, 10, -4 },
            { -20352, 10, -4 },
            { -20352, 10, -4 },
            { -35352, 10, -4 },
            { -30352, 10, -4 },
            { -30352, 10, -4 },
            { 33126, 10, -4 },
            { 33126, 10, -4 },
            { 50352, 10, -4 },
            { -3452, 10, -4 },
            { -17252, 10, -4 },
            { -17252, 10, -4 },
            { -33452, 10, -4 },
            { 29482, 10, -4 },
            { 38142, 10, -4 },
            { 36771, 10, -4 },
            { 53996, 10, -4 },
            { 55368, 10, -4 },
            { 46708, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              2,
              2,
              9,
              9,
              11,
              11,
              12,
              16,
              17,
              18,
              18
            },
            aid2 {
              13,
              14,
              12,
              13,
              16,
              17,
              14,
              19,
              20,
              19,
              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 "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value fval { 489, 10, 0 }
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Acceptor",
        datatype uint,
        implementation "E_NHACCEPTORS",
        version "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value ival 7
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Donor",
        datatype uint,
        implementation "E_NHDONORS",
        version "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value ival 1
    },
    {
      urn {
        label "Count",
        name "Rotatable Bond",
        datatype uint,
        implementation "E_NROTBONDS",
        version "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value ival 4
    },
    {
      urn {
        label "Fingerprint",
        name "SubStructure Keys",
        datatype fingerprint,
        parameters "extended 2",
        implementation "E_SCREEN",
        version "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value binary '00000371C0733800440000000000000000000000000160000000300000
00000000000001C000001E06140000000C0A81DE2233D992D85408AD0325F27F0082F0A9650F39
299815306ECA88263AE1BF998431886E810248E9E71889009E0800002000000010100000400000
0020000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "methyl
 2-[(3-chloro-4-nitro-benzoyl)amino]-4-methyl-thiazole-5-carboxylate"
    },
    {
      urn {
        label "IUPAC Name",
        name "CAS-like Style",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "2-[[(3-chloro-4-nitrophenyl)-oxomethyl]amino]-4-methyl-5-thi
azolecarboxylic acid methyl ester"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "methyl
 2-[(3-chloro-4-nitrobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "methyl
 2-[(3-chloranyl-4-nitro-phenyl)carbonylamino]-4-methyl-1,3-thiazole-5-carboxy
late"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "2-[(3-chloro-4-nitro-benzoyl)amino]-4-methyl-thiazole-5-carb
oxylic acid methyl ester"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.05.21"
      },
      value sval "InChI=1S/C13H10ClN3O5S/c1-6-10(12(19)22-2)23-13(15-6)16-11(1
8)7-3-4-9(17(20)21)8(14)5-7/h3-5H,1-2H3,(H,15,16,18)"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.05.21"
      },
      value sval "NVMNSAQTNAGENY-UHFFFAOYSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.05.21"
      },
      value fval { 32, 10, -1 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 355002969, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value sval "C13H10ClN3O5S"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 3557536, 10, -4 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "CC1=C(SC(=N1)NC(=O)C2=CC(=C(C=C2)[N+](=O)[O-])Cl)C(=O)OC"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "CC1=C(SC(=N1)NC(=O)C2=CC(=C(C=C2)[N+](=O)[O-])Cl)C(=O)OC"
    },
    {
      urn {
        label "Topological",
        name "Polar Surface Area",
        datatype double,
        implementation "E_TPSA",
        version "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value fval { 142, 10, 0 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 355002969, 10, -6 }
    }
  },
  count {
    heavy-atom 23,
    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 5
  }
}