PC-Compound ::= {
  id {
    id cid 1332849
  },
  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
    },
    element {
      s,
      s,
      o,
      o,
      o,
      o,
      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,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      3,
      3,
      4,
      5,
      5,
      6,
      7,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      11,
      13,
      13,
      13,
      14,
      14,
      14,
      17,
      17,
      17,
      18,
      19,
      19,
      19,
      20,
      21,
      21,
      22,
      22,
      23
    },
    aid2 {
      11,
      12,
      16,
      15,
      17,
      15,
      20,
      23,
      18,
      12,
      16,
      30,
      16,
      18,
      33,
      10,
      11,
      13,
      12,
      15,
      14,
      24,
      25,
      26,
      27,
      28,
      29,
      19,
      31,
      32,
      20,
      34,
      35,
      36,
      21,
      22,
      37,
      23,
      38,
      39
    },
    order {
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      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,
        36,
        37,
        38,
        39
      },
      conformers {
        {
          x {
            { 82665, 10, -4 },
            { 64712, 10, -4 },
            { 96325, 10, -4 },
            { 79005, 10, -4 },
            { 3309, 10, -3 },
            { 4777, 10, -3 },
            { 70064, 10, -4 },
            { 53122, 10, -4 },
            { 95755, 10, -4 },
            { 87665, 10, -4 },
            { 92665, 10, -4 },
            { 79575, 10, -4 },
            { 105266, 10, -4 },
            { 98543, 10, -4 },
            { 87665, 10, -4 },
            { 62633, 10, -4 },
            { 96325, 10, -4 },
            { 45691, 10, -4 },
            { 104986, 10, -4 },
            { 3618, 10, -3 },
            { 2809, 10, -3 },
            { 2, 10, 0 },
            { 2309, 10, -3 },
            { 107182, 10, -4 },
            { 111162, 10, -4 },
            { 10335, 10, -3 },
            { 93527, 10, -4 },
            { 102187, 10, -4 },
            { 103559, 10, -4 },
            { 68775, 10, -4 },
            { 94205, 10, -4 },
            { 9022, 10, -3 },
            { 51833, 10, -4 },
            { 108086, 10, -4 },
            { 110355, 10, -4 },
            { 101886, 10, -4 },
            { 2809, 10, -3 },
            { 14103, 10, -4 },
            { 19446, 10, -4 }
          },
          y {
            { -18649, 10, -4 },
            { -22521, 10, -4 },
            { 11739, 10, -4 },
            { 11739, 10, -4 },
            { -374, 10, -3 },
            { -26122, 10, -4 },
            { -6048, 10, -4 },
            { -965, 10, -3 },
            { -9139, 10, -4 },
            { -3261, 10, -4 },
            { -18649, 10, -4 },
            { -9139, 10, -4 },
            { -6048, 10, -4 },
            { -26739, 10, -4 },
            { 6739, 10, -4 },
            { -1274, 10, -3 },
            { 21739, 10, -4 },
            { -16341, 10, -4 },
            { 26739, 10, -4 },
            { -13251, 10, -4 },
            { -19128, 10, -4 },
            { -13251, 10, -4 },
            { -374, 10, -3 },
            { -11945, 10, -4 },
            { -4132, 10, -4 },
            { -152, 10, -4 },
            { -30384, 10, -4 },
            { -31755, 10, -4 },
            { -23095, 10, -4 },
            { 16, 10, -4 },
            { 27565, 10, -4 },
            { 20663, 10, -4 },
            { -3585, 10, -4 },
            { 2137, 10, -3 },
            { 29839, 10, -4 },
            { 32109, 10, -4 },
            { -25328, 10, -4 },
            { -15167, 10, -4 },
            { 1276, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              1,
              1,
              5,
              5,
              9,
              9,
              10,
              20,
              21,
              22
            },
            aid2 {
              11,
              12,
              20,
              23,
              10,
              11,
              12,
              21,
              22,
              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 { 474, 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 2
    },
    {
      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 5
    },
    {
      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 '00000371E0733800600000000000000000000000000122400000000000
00000000000001E000001E04100000000C04A1D802338D82C004488C02A9D2D802830880652819
088811C64CC88E263AE4B5BF8719A8EEC11378E9E69817020E8000000000000000000000000000
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 "ethyl
 2-(furan-2-carbonylcarbamothioylamino)-4,5-dimethyl-thiophene-3-carboxylate"
    },
    {
      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 "2-[[[[2-furanyl(oxo)methyl]amino]-sulfanylidenemethyl]amino]
-4,5-dimethyl-3-thiophenecarboxylic acid ethyl ester"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "ethyl
 2-(furan-2-carbonylcarbamothioylamino)-4,5-dimethylthiophene-3-carboxylate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "ethyl
 2-(furan-2-ylcarbonylcarbamothioylamino)-4,5-dimethyl-thiophene-3-carboxylate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "2-(2-furoylthiocarbamoylamino)-4,5-dimethyl-thiophene-3-carb
oxylic acid ethyl ester"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.02.08"
      },
      value sval "InChI=1S/C15H16N2O4S2/c1-4-20-14(19)11-8(2)9(3)23-13(11)17-1
5(22)16-12(18)10-6-5-7-21-10/h5-7H,4H2,1-3H3,(H2,16,17,18,22)"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.02.08"
      },
      value sval "PESWOXVERZEPFB-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 { 39, 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 { 352055149, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value sval "C15H16N2O4S2"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 35242854, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "CCOC(=O)C1=C(SC(=C1C)C)NC(=S)NC(=O)C2=CC=CO2"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "CCOC(=O)C1=C(SC(=C1C)C)NC(=S)NC(=O)C2=CC=CO2"
    },
    {
      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 { 141, 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 { 352055149, 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 11
  }
}