PC-Compound ::= {
  id {
    id cid 2734843
  },
  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
    },
    element {
      s,
      f,
      f,
      f,
      o,
      o,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      3,
      4,
      5,
      5,
      6,
      7,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      10,
      11,
      11,
      11,
      12,
      12
    },
    aid2 {
      7,
      12,
      13,
      13,
      13,
      14,
      25,
      14,
      8,
      9,
      15,
      10,
      16,
      17,
      11,
      18,
      19,
      12,
      20,
      21,
      13,
      14,
      22,
      23,
      24
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 7,
      above 1,
      top 8,
      bottom 9,
      below 15,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 11,
      above 9,
      top 13,
      bottom 14,
      below 22,
      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
      },
      conformers {
        {
          x {
            { 2809, 10, -3 },
            { 66791, 10, -4 },
            { 5419, 10, -3 },
            { 60371, 10, -4 },
            { 42418, 10, -4 },
            { 30828, 10, -4 },
            { 3618, 10, -3 },
            { 3309, 10, -3 },
            { 45691, 10, -4 },
            { 2309, 10, -3 },
            { 4777, 10, -3 },
            { 2, 10, 0 },
            { 57281, 10, -4 },
            { 40339, 10, -4 },
            { 3715, 10, -3 },
            { 39155, 10, -4 },
            { 32442, 10, -4 },
            { 51887, 10, -4 },
            { 46554, 10, -4 },
            { 23738, 10, -4 },
            { 17026, 10, -4 },
            { 52378, 10, -4 },
            { 14336, 10, -4 },
            { 169, 10, -2 },
            { 3781, 10, -3 }
          },
          y {
            { 6113, 10, -4 },
            { -7061, 10, -4 },
            { -13481, 10, -4 },
            { 554, 10, -3 },
            { -17353, 10, -4 },
            { -4482, 10, -4 },
            { 11991, 10, -4 },
            { 21502, 10, -4 },
            { 8901, 10, -4 },
            { 21502, 10, -4 },
            { -88, 10, -3 },
            { 11991, 10, -4 },
            { -3971, 10, -4 },
            { -7572, 10, -4 },
            { 5868, 10, -4 },
            { 22791, 10, -4 },
            { 27668, 10, -4 },
            { 9117, 10, -4 },
            { 15041, 10, -4 },
            { 27668, 10, -4 },
            { 22791, 10, -4 },
            { 3268, 10, -4 },
            { 14513, 10, -4 },
            { 6622, 10, -4 },
            { -21502, 10, -4 }
          },
          style {
            annotation {
              wavy,
              wavy
            },
            aid1 {
              7,
              11
            },
            aid2 {
              9,
              9
            }
          }
        }
      }
    }
  },
  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 { 217, 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 3
    },
    {
      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 '00000371C0703180400000000000000000000000000120000000000000
000000000000000000001B04000800000D0084C010800800000208080000900800000000000010
00000100000000001220000000400004000020000188C8608C0000000000000000000000000000
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 "3,3,3-trifluoro-2-(tetrahydrothiophen-2-ylmethyl)propanoic
 acid"
    },
    {
      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 "3,3,3-trifluoro-2-(2-thiolanylmethyl)propanoic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "3,3,3-trifluoro-2-(thiolan-2-ylmethyl)propanoic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "3,3,3-tris(fluoranyl)-2-(thiolan-2-ylmethyl)propanoic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "3,3,3-trifluoro-2-(tetrahydrothiophen-2-ylmethyl)propionic
 acid"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "nist.gov",
        release "2012.02.08"
      },
      value sval "InChI=1S/C8H11F3O2S/c9-8(10,11)6(7(12)13)4-5-2-1-3-14-5/h5-6
H,1-4H2,(H,12,13)"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "nist.gov",
        release "2012.02.08"
      },
      value sval "WZMDICHYPNRSDP-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 { 24, 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 { 228043185, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value sval "C8H11F3O2S"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 22823195, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "C1CC(SC1)CC(C(=O)O)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 "C1CC(SC1)CC(C(=O)O)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 { 626, 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 { 228043185, 10, -6 }
    }
  },
  count {
    heavy-atom 14,
    atom-chiral 2,
    atom-chiral-def 0,
    atom-chiral-undef 2,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 1
  }
}