PC-Compound ::= {
  id {
    id cid 204109
  },
  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,
      42,
      43
    },
    element {
      s,
      f,
      o,
      o,
      o,
      n,
      c,
      c,
      c,
      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,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      3,
      3,
      4,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      7,
      8,
      8,
      9,
      9,
      10,
      10,
      10,
      11,
      12,
      12,
      13,
      13,
      15,
      16,
      16,
      17,
      17,
      18,
      19,
      21,
      21,
      21,
      22,
      22,
      23,
      24,
      24,
      25,
      25,
      26,
      26,
      27
    },
    aid2 {
      8,
      20,
      23,
      18,
      21,
      14,
      20,
      14,
      20,
      36,
      8,
      9,
      28,
      29,
      14,
      30,
      11,
      13,
      11,
      12,
      17,
      31,
      15,
      16,
      15,
      32,
      33,
      18,
      34,
      19,
      35,
      19,
      37,
      22,
      38,
      39,
      23,
      24,
      25,
      26,
      40,
      27,
      41,
      27,
      42,
      43
    },
    order {
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 8,
      above 1,
      top 7,
      bottom 14,
      below 30,
      parity any,
      type tetrahedral
    }
  },
  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,
        42,
        43
      },
      conformers {
        {
          x {
            { 36636, 10, -4 },
            { 133092, 10, -4 },
            { 107054, 10, -4 },
            { 52158, 10, -4 },
            { 2, 10, 0 },
            { 34945, 10, -4 },
            { 54432, 10, -4 },
            { 45772, 10, -4 },
            { 63092, 10, -4 },
            { 80413, 10, -4 },
            { 71753, 10, -4 },
            { 80413, 10, -4 },
            { 63092, 10, -4 },
            { 44727, 10, -4 },
            { 71753, 10, -4 },
            { 89352, 10, -4 },
            { 89352, 10, -4 },
            { 98413, 10, -4 },
            { 98413, 10, -4 },
            { 29945, 10, -4 },
            { 115733, 10, -4 },
            { 124374, 10, -4 },
            { 133054, 10, -4 },
            { 124336, 10, -4 },
            { 141695, 10, -4 },
            { 132977, 10, -4 },
            { 141656, 10, -4 },
            { 50447, 10, -4 },
            { 58418, 10, -4 },
            { 45447, 10, -4 },
            { 71753, 10, -4 },
            { 57723, 10, -4 },
            { 71753, 10, -4 },
            { 89281, 10, -4 },
            { 89281, 10, -4 },
            { 32424, 10, -4 },
            { 10377, 10, -3 },
            { 111767, 10, -4 },
            { 119737, 10, -4 },
            { 118955, 10, -4 },
            { 147076, 10, -4 },
            { 132953, 10, -4 },
            { 147014, 10, -4 }
          },
          y {
            { -16565, 10, -4 },
            { -12156, 10, -4 },
            { 2744, 10, -4 },
            { 4139, 10, -4 },
            { -10179, 10, -4 },
            { -473, 10, -4 },
            { -17498, 10, -4 },
            { -12498, 10, -4 },
            { -12498, 10, -4 },
            { -12498, 10, -4 },
            { -17498, 10, -4 },
            { -2497, 10, -4 },
            { -2497, 10, -4 },
            { -2552, 10, -4 },
            { 2503, 10, -4 },
            { 2849, 10, -4 },
            { -17844, 10, -4 },
            { -2289, 10, -4 },
            { -12706, 10, -4 },
            { -9133, 10, -4 },
            { -2223, 10, -4 },
            { 2811, 10, -4 },
            { -2156, 10, -4 },
            { 12811, 10, -4 },
            { 2878, 10, -4 },
            { 17844, 10, -4 },
            { 12878, 10, -4 },
            { -22247, 10, -4 },
            { -22247, 10, -4 },
            { -18689, 10, -4 },
            { -23697, 10, -4 },
            { 603, 10, -4 },
            { 8703, 10, -4 },
            { 9049, 10, -4 },
            { -24044, 10, -4 },
            { 5191, 10, -4 },
            { -15826, 10, -4 },
            { -6987, 10, -4 },
            { -6957, 10, -4 },
            { 1589, 10, -3 },
            { -202, 10, -4 },
            { 24044, 10, -4 },
            { 15998, 10, -4 }
          },
          style {
            annotation {
              wavy,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              8,
              9,
              9,
              10,
              10,
              10,
              12,
              12,
              13,
              16,
              17,
              18,
              22,
              22,
              23,
              24,
              25,
              26
            },
            aid2 {
              7,
              11,
              13,
              11,
              12,
              17,
              15,
              16,
              15,
              18,
              19,
              19,
              23,
              24,
              25,
              26,
              27,
              27
            }
          }
        }
      }
    }
  },
  charge 0,
  props {
    {
      urn {
        label "Compound",
        name "Canonicalized",
        datatype uint,
        release "2010.01.29"
      },
      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 { 56, 10, 1 }
    },
    {
      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 5
    },
    {
      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 1
    },
    {
      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 '00000371E07A31004000000000000000000000000001600000003060C0
000000000000C15400001F04100000000C04A5D80AB006C2C00408880221521000020800602010
0888010608880C2632A4B11A863820A4D43108A80798C8F08EE000030000100000C00006000020
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 "5-[[6-[(2-fluorophenyl)methoxy]-2-naphthyl]methyl]thiazolidi
ne-2,4-dione"
    },
    {
      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 "5-[[6-[(2-fluorophenyl)methoxy]-2-naphthalenyl]methyl]thiazo
lidine-2,4-dione"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "5-[[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]methyl]-1,3-t
hiazolidine-2,4-dione"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "5-[[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]methyl]-1,3-t
hiazolidine-2,4-dione"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "5-[[6-(2-fluorobenzyl)oxy-2-naphthyl]methyl]thiazolidine-2,4
-quinone"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.02.08"
      },
      value sval "InChI=1S/C21H16FNO3S/c22-18-4-2-1-3-16(18)12-26-17-8-7-14-9-
13(5-6-15(14)11-17)10-19-20(24)23-21(25)27-19/h1-9,11,19H,10,12H2,(H,23,24,25)"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.02.08"
      },
      value sval "PKWDZWYVIHVNKS-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 { 49, 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 { 381083493, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value sval "C21H16FNO3S"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 381420043, 10, -6 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "C1=CC=C(C(=C1)COC2=CC3=C(C=C2)C=C(C=C3)CC4C(=O)NC(=O)S4)F"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "C1=CC=C(C(=C1)COC2=CC3=C(C=C2)C=C(C=C3)CC4C(=O)NC(=O)S4)F"
    },
    {
      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 { 807, 10, -1 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 381083493, 10, -6 }
    }
  },
  count {
    heavy-atom 27,
    atom-chiral 1,
    atom-chiral-def 0,
    atom-chiral-undef 1,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 5
  }
}