PC-Compound ::= {
  id {
    id cid 52907922
  },
  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
    },
    element {
      f,
      f,
      f,
      o,
      o,
      o,
      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
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      4,
      4,
      5,
      6,
      7,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      10,
      10,
      10,
      11,
      11,
      14,
      14,
      14,
      17,
      18,
      18,
      19,
      19,
      20,
      20,
      21,
      21,
      22
    },
    aid2 {
      15,
      15,
      15,
      13,
      17,
      12,
      16,
      10,
      12,
      25,
      13,
      16,
      26,
      11,
      13,
      15,
      23,
      24,
      12,
      17,
      16,
      18,
      19,
      27,
      20,
      28,
      21,
      29,
      22,
      30,
      22,
      31,
      32
    },
    order {
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      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
      },
      conformers {
        {
          x {
            { 3627, 10, -3 },
            { 23067, 10, -4 },
            { 41338, 10, -4 },
            { 48913, 10, -4 },
            { 2, 10, 0 },
            { 23503, 10, -4 },
            { 34013, 10, -4 },
            { 40823, 10, -4 },
            { 32733, 10, -4 },
            { 28135, 10, -4 },
            { 35823, 10, -4 },
            { 29945, 10, -4 },
            { 40823, 10, -4 },
            { 32163, 10, -4 },
            { 32202, 10, -4 },
            { 32163, 10, -4 },
            { 45823, 10, -4 },
            { 40823, 10, -4 },
            { 23503, 10, -4 },
            { 40823, 10, -4 },
            { 23503, 10, -4 },
            { 32163, 10, -4 },
            { 22995, 10, -4 },
            { 23828, 10, -4 },
            { 40179, 10, -4 },
            { 46192, 10, -4 },
            { 49467, 10, -4 },
            { 46192, 10, -4 },
            { 18133, 10, -4 },
            { 46192, 10, -4 },
            { 18133, 10, -4 },
            { 32163, 10, -4 }
          },
          y {
            { 51988, 10, -4 },
            { 4692, 10, -3 },
            { 38785, 10, -4 },
            { -111, 10, -3 },
            { 15446, 10, -4 },
            { -16988, 10, -4 },
            { 25626, 10, -4 },
            { -16988, 10, -4 },
            { -111, 10, -3 },
            { 33717, 10, -4 },
            { 8401, 10, -4 },
            { 16491, 10, -4 },
            { -6988, 10, -4 },
            { -31988, 10, -4 },
            { 42852, 10, -4 },
            { -21988, 10, -4 },
            { 8401, 10, -4 },
            { -36988, 10, -4 },
            { -36988, 10, -4 },
            { -46988, 10, -4 },
            { -46988, 10, -4 },
            { -51988, 10, -4 },
            { 37184, 10, -4 },
            { 29257, 10, -4 },
            { 26275, 10, -4 },
            { -20088, 10, -4 },
            { 13417, 10, -4 },
            { -33888, 10, -4 },
            { -33888, 10, -4 },
            { -50088, 10, -4 },
            { -50088, 10, -4 },
            { -58188, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              4,
              4,
              9,
              9,
              11,
              14,
              14,
              18,
              19,
              20,
              21
            },
            aid2 {
              13,
              17,
              11,
              13,
              17,
              18,
              19,
              20,
              21,
              22,
              22
            }
          }
        }
      }
    }
  },
  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 { 411, 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 7
    },
    {
      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 4
    },
    {
      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 '00000371C0733180000000000000000000000000000160000000300000
00000000000001C000001F00100000000C08E19E16319492C81440A8032D72F4048288292F6220
0988819D24C98E603E8C9D319D21686AA7229889A71888008E0000000000000000000000000000
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 "2-benzamido-N-(2,2,2-trifluoroethyl)oxazole-4-carboxamide"
    },
    {
      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 "2-benzamido-N-(2,2,2-trifluoroethyl)-4-oxazolecarboxamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "2-benzamido-N-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxami
de"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "2-benzamido-N-[2,2,2-tris(fluoranyl)ethyl]-1,3-oxazole-4-car
boxamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "2-benzamido-N-(2,2,2-trifluoroethyl)oxazole-4-carboxamide"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.05.21"
      },
      value sval "InChI=1S/C13H10F3N3O3/c14-13(15,16)7-17-11(21)9-6-22-12(18-9
)19-10(20)8-4-2-1-3-5-8/h1-6H,7H2,(H,17,21)(H,18,19,20)"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.05.21"
      },
      value sval "AVZYNSGAKNBVTJ-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 { 22, 10, -1 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 313067426, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value sval "C13H10F3N3O3"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 31323201, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "C1=CC=C(C=C1)C(=O)NC2=NC(=CO2)C(=O)NCC(F)(F)F"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "C1=CC=C(C=C1)C(=O)NC2=NC(=CO2)C(=O)NCC(F)(F)F"
    },
    {
      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 { 842, 10, -1 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 313067426, 10, -6 }
    }
  },
  count {
    heavy-atom 22,
    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 6
  }
}