PC-Compound ::= {
  id {
    id cid 53377402
  },
  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 {
      s,
      s,
      o,
      o,
      o,
      o,
      o,
      n,
      n,
      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,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      3,
      3,
      4,
      4,
      5,
      6,
      6,
      7,
      8,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      10,
      11,
      11,
      11,
      12,
      12,
      13,
      14,
      14,
      15,
      15,
      15,
      16,
      16,
      16,
      17,
      17,
      21,
      22,
      23,
      23,
      24,
      24,
      25
    },
    aid2 {
      13,
      18,
      20,
      10,
      14,
      19,
      37,
      19,
      22,
      25,
      21,
      18,
      20,
      36,
      20,
      21,
      38,
      11,
      15,
      16,
      12,
      26,
      27,
      13,
      17,
      14,
      28,
      29,
      30,
      31,
      35,
      32,
      33,
      34,
      18,
      19,
      22,
      23,
      24,
      39,
      25,
      40,
      41
    },
    order {
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      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,
        40,
        41
      },
      conformers {
        {
          x {
            { 56783, 10, -4 },
            { 72619, 10, -4 },
            { 3, 10, 0 },
            { 53211, 10, -4 },
            { 69674, 10, -4 },
            { 108497, 10, -4 },
            { 87619, 10, -4 },
            { 72619, 10, -4 },
            { 87619, 10, -4 },
            { 3, 10, 0 },
            { 3866, 10, -3 },
            { 4732, 10, -3 },
            { 4732, 10, -3 },
            { 3866, 10, -3 },
            { 2, 10, 0 },
            { 25, 10, -1 },
            { 56783, 10, -4 },
            { 62619, 10, -4 },
            { 59889, 10, -4 },
            { 77619, 10, -4 },
            { 92619, 10, -4 },
            { 102619, 10, -4 },
            { 108497, 10, -4 },
            { 118007, 10, -4 },
            { 118007, 10, -4 },
            { 42646, 10, -4 },
            { 34675, 10, -4 },
            { 34675, 10, -4 },
            { 42646, 10, -4 },
            { 2, 10, 0 },
            { 138, 10, -2 },
            { 30369, 10, -4 },
            { 219, 10, -2 },
            { 19631, 10, -4 },
            { 2, 10, 0 },
            { 75719, 10, -4 },
            { 55137, 10, -4 },
            { 90719, 10, -4 },
            { 106581, 10, -4 },
            { 123023, 10, -4 },
            { 123023, 10, -4 }
          },
          y {
            { -10501, 10, -4 },
            { -19774, 10, -4 },
            { -7454, 10, -4 },
            { 22542, 10, -4 },
            { 17161, 10, -4 },
            { -11684, 10, -4 },
            { -28435, 10, -4 },
            { -2454, 10, -4 },
            { -11114, 10, -4 },
            { 2546, 10, -4 },
            { 7546, 10, -4 },
            { 2546, 10, -4 },
            { -7454, 10, -4 },
            { -12454, 10, -4 },
            { 2546, 10, -4 },
            { 11206, 10, -4 },
            { 5593, 10, -4 },
            { -2454, 10, -4 },
            { 15098, 10, -4 },
            { -11114, 10, -4 },
            { -19774, 10, -4 },
            { -19774, 10, -4 },
            { -27865, 10, -4 },
            { -24774, 10, -4 },
            { -14774, 10, -4 },
            { 12296, 10, -4 },
            { 12296, 10, -4 },
            { -17204, 10, -4 },
            { -17204, 10, -4 },
            { 8746, 10, -4 },
            { 2546, 10, -4 },
            { 14306, 10, -4 },
            { 16576, 10, -4 },
            { 8106, 10, -4 },
            { -3654, 10, -4 },
            { 2915, 10, -4 },
            { 28435, 10, -4 },
            { -5745, 10, -4 },
            { -33761, 10, -4 },
            { -28419, 10, -4 },
            { -1113, 10, -3 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              1,
              1,
              6,
              6,
              12,
              12,
              17,
              22,
              23,
              24
            },
            aid2 {
              13,
              18,
              22,
              25,
              13,
              17,
              18,
              23,
              24,
              25
            }
          }
        }
      }
    }
  },
  charge 0,
  props {
    {
      urn {
        label "Compound",
        name "Canonicalized",
        datatype uint,
        release "2011.09.13"
      },
      value ival 1
    },
    {
      urn {
        label "Compound Complexity",
        datatype double,
        implementation "E_COMPLEXITY",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value fval { 571, 10, 0 }
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Acceptor",
        datatype uint,
        implementation "E_NHACCEPTORS",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value ival 7
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Donor",
        datatype uint,
        implementation "E_NHDONORS",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value ival 3
    },
    {
      urn {
        label "Count",
        name "Rotatable Bond",
        datatype uint,
        implementation "E_NROTBONDS",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value ival 3
    },
    {
      urn {
        label "Fingerprint",
        name "SubStructure Keys",
        datatype fingerprint,
        parameters "extended 2",
        implementation "E_SCREEN",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value binary '00000371E07B3800600000000000000000000000000122400000240000
00000000004801E000001E04100800000C44A1D802338D82C006488C02A9D2D802830880652819
088811C64CC88E263AE4B5BF8759A8EEC11378F9E7987F1E4E8000000000000000000000000000
0000000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "2-(furan-2-carbonylcarbamothioylamino)-5,5-dimethyl-4,7-dihy
drothieno[2,3-c]pyran-3-carboxylic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "CAS-like Style",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "2-[[[[2-furanyl(oxo)methyl]amino]-sulfanylidenemethyl]amino]
-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "2-(furan-2-carbonylcarbamothioylamino)-5,5-dimethyl-4,7-dihy
drothieno[2,3-c]pyran-3-carboxylic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "2-(furan-2-ylcarbonylcarbamothioylamino)-5,5-dimethyl-4,7-di
hydrothieno[2,3-c]pyran-3-carboxylic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "2-(2-furoylthiocarbamoylamino)-5,5-dimethyl-4,7-dihydrothien
o[2,3-c]pyran-3-carboxylic acid"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "InChI=1S/C16H16N2O5S2/c1-16(2)6-8-10(7-23-16)25-13(11(8)14(2
0)21)18-15(24)17-12(19)9-4-3-5-22-9/h3-5H,6-7H2,1-2H3,(H,20,21)(H2,17,18,19,24)"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "JRESKKYMJSHZPR-UHFFFAOYSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.11.26"
      },
      value fval { 28, 10, -1 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 380050064, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value sval "C16H16N2O5S2"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 38043864, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "CC1(CC2=C(CO1)SC(=C2C(=O)O)NC(=S)NC(=O)C3=CC=CO3)C"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "CC1(CC2=C(CO1)SC(=C2C(=O)O)NC(=S)NC(=O)C3=CC=CO3)C"
    },
    {
      urn {
        label "Topological",
        name "Polar Surface Area",
        datatype double,
        implementation "E_TPSA",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value fval { 161, 10, 0 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 380050064, 10, -6 }
    }
  },
  count {
    heavy-atom 25,
    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
  }
}