PC-Compound ::= {
  id {
    id cid 2743301
  },
  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
    },
    element {
      s,
      f,
      f,
      f,
      o,
      n,
      n,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      3,
      4,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      9,
      9,
      10,
      10,
      11,
      11,
      12,
      12,
      15,
      15,
      16,
      18,
      18,
      18
    },
    aid2 {
      13,
      18,
      17,
      17,
      17,
      14,
      9,
      13,
      14,
      8,
      14,
      23,
      13,
      10,
      12,
      11,
      19,
      15,
      17,
      16,
      20,
      16,
      21,
      22,
      24,
      25,
      26
    },
    order {
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      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
      },
      conformers {
        {
          x {
            { 63582, 10, -4 },
            { 2, 10, 0 },
            { 3366, 10, -3 },
            { 2366, 10, -3 },
            { 2838, 10, -3 },
            { 45981, 10, -4 },
            { 40981, 10, -4 },
            { 50981, 10, -4 },
            { 45981, 10, -4 },
            { 3732, 10, -3 },
            { 3732, 10, -3 },
            { 54641, 10, -4 },
            { 54071, 10, -4 },
            { 37891, 10, -4 },
            { 45981, 10, -4 },
            { 54641, 10, -4 },
            { 2866, 10, -3 },
            { 71013, 10, -4 },
            { 31951, 10, -4 },
            { 6001, 10, -3 },
            { 45981, 10, -4 },
            { 6001, 10, -3 },
            { 37336, 10, -4 },
            { 75162, 10, -4 },
            { 7562, 10, -3 },
            { 66864, 10, -4 }
          },
          y {
            { 11916, 10, -4 },
            { -25872, 10, -4 },
            { -29532, 10, -4 },
            { -12212, 10, -4 },
            { 11916, 10, -4 },
            { 9128, 10, -4 },
            { 24516, 10, -4 },
            { 24516, 10, -4 },
            { -872, 10, -4 },
            { -5872, 10, -4 },
            { -15872, 10, -4 },
            { -5872, 10, -4 },
            { 15006, 10, -4 },
            { 15006, 10, -4 },
            { -20872, 10, -4 },
            { -15872, 10, -4 },
            { -20872, 10, -4 },
            { 18607, 10, -4 },
            { -2772, 10, -4 },
            { -2772, 10, -4 },
            { -27072, 10, -4 },
            { -18972, 10, -4 },
            { 29532, 10, -4 },
            { 14, 10, -1 },
            { 22756, 10, -4 },
            { 23214, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              6,
              6,
              7,
              7,
              8,
              9,
              9,
              10,
              11,
              12,
              15
            },
            aid2 {
              13,
              14,
              8,
              14,
              13,
              10,
              12,
              11,
              15,
              16,
              16
            }
          }
        }
      }
    }
  },
  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 { 372, 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 6
    },
    {
      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 2
    },
    {
      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 '00000371C0732180400000000000000000000000000100000000300000
000000000000010000001F04180000000C08811810B3C083620008A80224427000920000610200
0F8800006488882022C0999184200860840248C8271080000E0000004000000000000000800000
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-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-tria
zol-5-one"
    },
    {
      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-(methylthio)-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazo
l-5-one"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "3-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-tria
zol-5-one"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "3-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-tria
zol-5-one"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "3-(methylthio)-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazo
l-5-one"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.02.08"
      },
      value sval "InChI=1S/C10H8F3N3OS/c1-18-9-15-14-8(17)16(9)7-4-2-3-6(5-7)1
0(11,12)13/h2-5H,1H3,(H,14,17)"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.02.08"
      },
      value sval "ZOOYLTZFIIAQAO-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 { 28, 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 { 275034018, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value sval "C10H8F3N3OS"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 27525023, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "CSC1=NNC(=O)N1C2=CC=CC(=C2)C(F)(F)F"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "CSC1=NNC(=O)N1C2=CC=CC(=C2)C(F)(F)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 { 7, 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 { 275034018, 10, -6 }
    }
  },
  count {
    heavy-atom 18,
    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 2
  }
}