PC-Compound ::= {
  id {
    id cid 93539
  },
  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,
      f,
      f,
      f,
      o,
      o,
      o,
      o,
      o,
      n,
      n,
      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,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      1,
      1,
      2,
      3,
      4,
      7,
      8,
      8,
      9,
      9,
      10,
      10,
      11,
      11,
      12,
      12,
      12,
      13,
      13,
      14,
      14,
      15,
      16,
      16,
      17,
      17,
      19,
      19,
      21,
      23,
      24,
      25,
      26,
      26,
      26,
      27,
      27,
      27
    },
    aid2 {
      5,
      6,
      10,
      15,
      18,
      18,
      18,
      20,
      23,
      26,
      24,
      27,
      20,
      28,
      15,
      21,
      20,
      22,
      32,
      22,
      23,
      22,
      24,
      16,
      17,
      18,
      19,
      29,
      21,
      30,
      31,
      25,
      25,
      33,
      34,
      35,
      36,
      37,
      38,
      39
    },
    order {
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      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,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39
      },
      conformers {
        {
          x {
            { 51777, 10, -4 },
            { 2, 10, 0 },
            { 28111, 10, -4 },
            { 31585, 10, -4 },
            { 61174, 10, -4 },
            { 4238, 10, -3 },
            { 71473, 10, -4 },
            { 95002, 10, -4 },
            { 101017, 10, -4 },
            { 55197, 10, -4 },
            { 57017, 10, -4 },
            { 68465, 10, -4 },
            { 81733, 10, -4 },
            { 84741, 10, -4 },
            { 48356, 10, -4 },
            { 39696, 10, -4 },
            { 39696, 10, -4 },
            { 29848, 10, -4 },
            { 48356, 10, -4 },
            { 65045, 10, -4 },
            { 57017, 10, -4 },
            { 78313, 10, -4 },
            { 91581, 10, -4 },
            { 94589, 10, -4 },
            { 98009, 10, -4 },
            { 10485, 10, -3 },
            { 110865, 10, -4 },
            { 51212, 10, -4 },
            { 34327, 10, -4 },
            { 48356, 10, -4 },
            { 62386, 10, -4 },
            { 6448, 10, -3 },
            { 104115, 10, -4 },
            { 105926, 10, -4 },
            { 110956, 10, -4 },
            { 103773, 10, -4 },
            { 111942, 10, -4 },
            { 116971, 10, -4 },
            { 109788, 10, -4 }
          },
          y {
            { -7568, 10, -4 },
            { -18492, 10, -4 },
            { -30076, 10, -4 },
            { -10381, 10, -4 },
            { -10989, 10, -4 },
            { -4148, 10, -4 },
            { -4095, 10, -4 },
            { 35229, 10, -4 },
            { 1114, 10, -4 },
            { 1829, 10, -4 },
            { -21965, 10, -4 },
            { 12962, 10, -4 },
            { 24095, 10, -4 },
            { 7038, 10, -4 },
            { -16965, 10, -4 },
            { -21965, 10, -4 },
            { -31965, 10, -4 },
            { -20229, 10, -4 },
            { -36965, 10, -4 },
            { 3565, 10, -4 },
            { -31965, 10, -4 },
            { 14699, 10, -4 },
            { 25832, 10, -4 },
            { 8774, 10, -4 },
            { 18171, 10, -4 },
            { 36965, 10, -4 },
            { 2851, 10, -4 },
            { 6578, 10, -4 },
            { -35065, 10, -4 },
            { -43165, 10, -4 },
            { -35065, 10, -4 },
            { 17712, 10, -4 },
            { 19248, 10, -4 },
            { 3086, 10, -3 },
            { 38042, 10, -4 },
            { 43071, 10, -4 },
            { -3255, 10, -4 },
            { 3927, 10, -4 },
            { 8956, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              11,
              11,
              13,
              13,
              14,
              14,
              15,
              16,
              17,
              19,
              23,
              24
            },
            aid2 {
              15,
              21,
              22,
              23,
              22,
              24,
              16,
              17,
              19,
              21,
              25,
              25
            }
          }
        }
      }
    }
  },
  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 { 602, 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 11
    },
    {
      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 2
    },
    {
      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 5
    },
    {
      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 '00000371C073B9804000000000000000000000000000000000002C5800
00000000000001E000001F04104000000C00C1DA163F9596C81402A80230677470CAD8393122A0
09D8303E6C988C2DE2C4F9D98424286B810EC8E8261000000C0000000000000000000000000000
0000000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "1-(4,6-dimethoxypyrimidin-2-yl)-3-[[3-(trifluoromethyl)-2-py
ridyl]sulfonyl]urea"
    },
    {
      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 "1-(4,6-dimethoxy-2-pyrimidinyl)-3-[[3-(trifluoromethyl)-2-py
ridinyl]sulfonyl]urea"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "1-(4,6-dimethoxypyrimidin-2-yl)-3-[3-(trifluoromethyl)pyridi
n-2-yl]sulfonylurea"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "1-(4,6-dimethoxypyrimidin-2-yl)-3-[3-(trifluoromethyl)pyridi
n-2-yl]sulfonyl-urea"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "1-(4,6-dimethoxypyrimidin-2-yl)-3-[[3-(trifluoromethyl)-2-py
ridyl]sulfonyl]urea"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.05.21"
      },
      value sval "InChI=1S/C13H12F3N5O5S/c1-25-8-6-9(26-2)19-11(18-8)20-12(22)
21-27(23,24)10-7(13(14,15)16)4-3-5-17-10/h3-6H,1-2H3,(H2,18,19,20,21,22)"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.05.21"
      },
      value sval "HWATZEJQIXKWQS-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 { 2, 10, 0 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 407051124, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value sval "C13H12F3N5O5S"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 40732509, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=C(C=CC=N2)C(F)(F)F)OC"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=C(C=CC=N2)C(F)(F)F)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 { 141, 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 { 407051124, 10, -6 }
    }
  },
  count {
    heavy-atom 27,
    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
  }
}