PC-Compound ::= {
  id {
    id cid 197655
  },
  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,
      44
    },
    element {
      s,
      f,
      f,
      f,
      o,
      o,
      n,
      n,
      n,
      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,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      4,
      5,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      8,
      9,
      10,
      10,
      10,
      11,
      11,
      11,
      14,
      14,
      14,
      15,
      15,
      15,
      16,
      16,
      16,
      17,
      17,
      18,
      18,
      18,
      19,
      19,
      20,
      20,
      21,
      21,
      22,
      22,
      23,
      23,
      24
    },
    aid2 {
      13,
      25,
      25,
      25,
      12,
      21,
      44,
      10,
      11,
      13,
      12,
      13,
      17,
      26,
      12,
      14,
      15,
      16,
      27,
      28,
      29,
      30,
      31,
      32,
      33,
      34,
      18,
      35,
      36,
      19,
      20,
      21,
      37,
      38,
      22,
      39,
      23,
      40,
      41,
      42,
      24,
      25,
      24,
      43,
      26
    },
    order {
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      triple,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      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,
        40,
        41,
        42,
        43,
        44
      },
      conformers {
        {
          x {
            { 51089, 10, -4 },
            { 42709, 10, -4 },
            { 4637, 10, -3 },
            { 5637, 10, -3 },
            { 86291, 10, -4 },
            { 26166, 10, -4 },
            { 6369, 10, -3 },
            { 6869, 10, -3 },
            { 6869, 10, -3 },
            { 7369, 10, -3 },
            { 57812, 10, -4 },
            { 7678, 10, -3 },
            { 606, 10, -2 },
            { 7369, 10, -3 },
            { 83201, 10, -4 },
            { 47867, 10, -4 },
            { 6869, 10, -3 },
            { 41989, 10, -4 },
            { 6003, 10, -3 },
            { 7735, 10, -3 },
            { 32044, 10, -4 },
            { 6003, 10, -3 },
            { 7735, 10, -3 },
            { 6869, 10, -3 },
            { 5137, 10, -3 },
            { 6869, 10, -3 },
            { 63385, 10, -4 },
            { 56103, 10, -4 },
            { 7989, 10, -3 },
            { 7369, 10, -3 },
            { 6749, 10, -3 },
            { 85116, 10, -4 },
            { 89097, 10, -4 },
            { 81285, 10, -4 },
            { 42294, 10, -4 },
            { 49576, 10, -4 },
            { 47562, 10, -4 },
            { 4028, 10, -3 },
            { 5466, 10, -3 },
            { 8272, 10, -3 },
            { 26471, 10, -4 },
            { 33753, 10, -4 },
            { 8272, 10, -3 },
            { 2, 10, 0 }
          },
          y {
            { 9004, 10, -4 },
            { -28784, 10, -4 },
            { -15124, 10, -4 },
            { -32444, 10, -4 },
            { 9004, 10, -4 },
            { 43784, 10, -4 },
            { 21604, 10, -4 },
            { 6216, 10, -4 },
            { -43784, 10, -4 },
            { 21604, 10, -4 },
            { 29694, 10, -4 },
            { 12094, 10, -4 },
            { 12094, 10, -4 },
            { 31604, 10, -4 },
            { 24694, 10, -4 },
            { 28649, 10, -4 },
            { -3784, 10, -4 },
            { 36739, 10, -4 },
            { -8784, 10, -4 },
            { -8784, 10, -4 },
            { 35694, 10, -4 },
            { -18784, 10, -4 },
            { -18784, 10, -4 },
            { -23784, 10, -4 },
            { -23784, 10, -4 },
            { -33784, 10, -4 },
            { 32412, 10, -4 },
            { 35654, 10, -4 },
            { 31604, 10, -4 },
            { 37804, 10, -4 },
            { 31604, 10, -4 },
            { 18798, 10, -4 },
            { 2661, 10, -3 },
            { 30591, 10, -4 },
            { 25931, 10, -4 },
            { 22689, 10, -4 },
            { 39457, 10, -4 },
            { 42699, 10, -4 },
            { -5684, 10, -4 },
            { -5684, 10, -4 },
            { 32976, 10, -4 },
            { 29734, 10, -4 },
            { -21884, 10, -4 },
            { 43136, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              17,
              17,
              19,
              20,
              22,
              23
            },
            aid2 {
              19,
              20,
              22,
              23,
              24,
              24
            }
          }
        }
      }
    }
  },
  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 { 614, 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 7
    },
    {
      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 '00000371E07B3180400000000000000000000000000160000000300000
000000000000010000001F04000800000C88E1981633C0830002009C0625525000A20000210208
08880188648888F022C091B19460086C8502C8C82F3080800E8800004000100000100000800020
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 "4-[3-(4-hydroxybutyl)-4,4-dimethyl-5-oxo-2-thioxo-imidazolid
in-1-yl]-2-(trifluoromethyl)benzonitrile"
    },
    {
      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 "4-[3-(4-hydroxybutyl)-4,4-dimethyl-5-oxo-2-sulfanylidene-1-i
midazolidinyl]-2-(trifluoromethyl)benzonitrile"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "4-[3-(4-hydroxybutyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimid
azolidin-1-yl]-2-(trifluoromethyl)benzonitrile"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "4-[4,4-dimethyl-3-(4-oxidanylbutyl)-5-oxidanylidene-2-sulfan
ylidene-imidazolidin-1-yl]-2-(trifluoromethyl)benzenecarbonitrile"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "4-[3-(4-hydroxybutyl)-5-keto-4,4-dimethyl-2-thioxo-imidazoli
din-1-yl]-2-(trifluoromethyl)benzonitrile"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "nist.gov",
        release "2012.02.08"
      },
      value sval "InChI=1S/C17H18F3N3O2S/c1-16(2)14(25)23(15(26)22(16)7-3-4-8-
24)12-6-5-11(10-21)13(9-12)17(18,19)20/h5-6,9,24H,3-4,7-8H2,1-2H3"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "nist.gov",
        release "2012.02.08"
      },
      value sval "FIDNKDVRTLFETI-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 { 27, 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 { 385107182, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value sval "C17H18F3N3O2S"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 38540393, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "CC1(C(=O)N(C(=S)N1CCCCO)C2=CC(=C(C=C2)C#N)C(F)(F)F)C"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "CC1(C(=O)N(C(=S)N1CCCCO)C2=CC(=C(C=C2)C#N)C(F)(F)F)C"
    },
    {
      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 { 997, 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 { 385107182, 10, -6 }
    }
  },
  count {
    heavy-atom 26,
    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 1
  }
}