PC-Compound ::= {
  id {
    id cid 4229855
  },
  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
    },
    element {
      s,
      f,
      f,
      f,
      f,
      o,
      n,
      n,
      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
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      7,
      7,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      12,
      13,
      13,
      13,
      14,
      14,
      15,
      15,
      16,
      16,
      17,
      17,
      18,
      18,
      18,
      19,
      20,
      21,
      21,
      22,
      22,
      24,
      25,
      25,
      26
    },
    aid2 {
      11,
      13,
      23,
      23,
      23,
      24,
      12,
      9,
      11,
      12,
      10,
      11,
      10,
      27,
      28,
      29,
      30,
      15,
      14,
      31,
      32,
      16,
      17,
      21,
      22,
      19,
      33,
      20,
      34,
      19,
      20,
      23,
      35,
      36,
      24,
      37,
      25,
      38,
      26,
      26,
      39,
      40
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      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
      },
      conformers {
        {
          x {
            { 71485, 10, -4 },
            { 80145, 10, -4 },
            { 90145, 10, -4 },
            { 70145, 10, -4 },
            { 2, 10, 0 },
            { 51805, 10, -4 },
            { 63395, 10, -4 },
            { 79575, 10, -4 },
            { 66485, 10, -4 },
            { 76485, 10, -4 },
            { 71485, 10, -4 },
            { 53884, 10, -4 },
            { 80145, 10, -4 },
            { 80145, 10, -4 },
            { 46453, 10, -4 },
            { 88805, 10, -4 },
            { 71485, 10, -4 },
            { 80145, 10, -4 },
            { 88805, 10, -4 },
            { 71485, 10, -4 },
            { 36942, 10, -4 },
            { 48532, 10, -4 },
            { 80145, 10, -4 },
            { 29511, 10, -4 },
            { 411, 10, -2 },
            { 3159, 10, -3 },
            { 6042, 10, -3 },
            { 67133, 10, -4 },
            { 75837, 10, -4 },
            { 82549, 10, -4 },
            { 82266, 10, -4 },
            { 86251, 10, -4 },
            { 94175, 10, -4 },
            { 66115, 10, -4 },
            { 94175, 10, -4 },
            { 66115, 10, -4 },
            { 35653, 10, -4 },
            { 54428, 10, -4 },
            { 42389, 10, -4 },
            { 26982, 10, -4 }
          },
          y {
            { -9524, 10, -4 },
            { 45476, 10, -4 },
            { 35476, 10, -4 },
            { 35476, 10, -4 },
            { -29514, 10, -4 },
            { -1253, 10, -3 },
            { -25402, 10, -4 },
            { -25402, 10, -4 },
            { -34912, 10, -4 },
            { -34912, 10, -4 },
            { -19524, 10, -4 },
            { -22312, 10, -4 },
            { -4524, 10, -4 },
            { 5476, 10, -4 },
            { -29003, 10, -4 },
            { 10476, 10, -4 },
            { 10476, 10, -4 },
            { 25476, 10, -4 },
            { 20476, 10, -4 },
            { 20476, 10, -4 },
            { -25913, 10, -4 },
            { -38785, 10, -4 },
            { 35476, 10, -4 },
            { -32604, 10, -4 },
            { -45476, 10, -4 },
            { -42386, 10, -4 },
            { -36202, 10, -4 },
            { -41079, 10, -4 },
            { -41079, 10, -4 },
            { -36202, 10, -4 },
            { -1035, 10, -3 },
            { -3448, 10, -4 },
            { 7376, 10, -4 },
            { 7376, 10, -4 },
            { 23576, 10, -4 },
            { 23576, 10, -4 },
            { -19848, 10, -4 },
            { -407, 10, -2 },
            { -5154, 10, -3 },
            { -46534, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              14,
              14,
              15,
              15,
              16,
              17,
              18,
              18,
              21,
              22,
              24,
              25
            },
            aid2 {
              16,
              17,
              21,
              22,
              19,
              20,
              19,
              20,
              24,
              25,
              26,
              26
            }
          }
        }
      }
    }
  },
  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 { 532, 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 0
    },
    {
      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 4
    },
    {
      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 '00000371C07B21C0400000000000000000000000000100000000306000
000000000000014000001F04000000000C00C5D81CB10083000008A80221523400821001640010
0988010804C8086032A09D119421086086008889871888008E4000000000000000800000000000
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 "(3-fluorophenyl)-[2-[[4-(trifluoromethyl)phenyl]methylsulfan
yl]-4,5-dihydroimidazol-1-yl]methanone"
    },
    {
      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 "(3-fluorophenyl)-[2-[[4-(trifluoromethyl)phenyl]methylthio]-
4,5-dihydroimidazol-1-yl]methanone"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "(3-fluorophenyl)-[2-[[4-(trifluoromethyl)phenyl]methylsulfan
yl]-4,5-dihydroimidazol-1-yl]methanone"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "(3-fluorophenyl)-[2-[[4-(trifluoromethyl)phenyl]methylsulfan
yl]-4,5-dihydroimidazol-1-yl]methanone"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "(3-fluorophenyl)-[2-[[4-(trifluoromethyl)benzyl]thio]-2-imid
azolin-1-yl]methanone"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "nist.gov",
        release "2012.02.08"
      },
      value sval "InChI=1S/C18H14F4N2OS/c19-15-3-1-2-13(10-15)16(25)24-9-8-23-
17(24)26-11-12-4-6-14(7-5-12)18(20,21)22/h1-7,10H,8-9,11H2"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "nist.gov",
        release "2012.02.08"
      },
      value sval "UQCDBGRGXIXTHF-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 { 43, 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 { 382076297, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value sval "C18H14F4N2OS"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 382375173, 10, -6 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "C1CN(C(=N1)SCC2=CC=C(C=C2)C(F)(F)F)C(=O)C3=CC(=CC=C3)F"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "C1CN(C(=N1)SCC2=CC=C(C=C2)C(F)(F)F)C(=O)C3=CC(=CC=C3)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 { 58, 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 { 382076297, 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
  }
}