PC-Compound ::= {
  id {
    id cid 53347940
  },
  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,
      45,
      46,
      47,
      48,
      49,
      50
    },
    element {
      s,
      f,
      f,
      f,
      o,
      o,
      o,
      n,
      n,
      n,
      c,
      c,
      c,
      c,
      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,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      10,
      10,
      10,
      11,
      11,
      11,
      11,
      12,
      12,
      13,
      13,
      14,
      15,
      15,
      16,
      16,
      17,
      18,
      18,
      19,
      20,
      20,
      20,
      21,
      22,
      22,
      22,
      23,
      25,
      26,
      26,
      27,
      27,
      28,
      28,
      29,
      30,
      30,
      31
    },
    aid2 {
      23,
      24,
      32,
      32,
      32,
      17,
      25,
      29,
      32,
      12,
      14,
      17,
      21,
      24,
      24,
      25,
      46,
      12,
      13,
      33,
      34,
      35,
      36,
      14,
      15,
      16,
      18,
      37,
      19,
      38,
      20,
      19,
      21,
      39,
      22,
      40,
      41,
      23,
      42,
      43,
      44,
      45,
      26,
      27,
      28,
      29,
      47,
      30,
      48,
      31,
      31,
      49,
      50
    },
    order {
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      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,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50
      },
      conformers {
        {
          x {
            { 70241, 10, -4 },
            { 25068, 10, -4 },
            { 2, 10, 0 },
            { 38271, 10, -4 },
            { 117938, 10, -4 },
            { 5535, 10, -3 },
            { 33203, 10, -4 },
            { 12151, 10, -3 },
            { 85022, 10, -4 },
            { 71173, 10, -4 },
            { 12151, 10, -3 },
            { 127346, 10, -4 },
            { 112048, 10, -4 },
            { 112048, 10, -4 },
            { 103388, 10, -4 },
            { 103388, 10, -4 },
            { 124617, 10, -4 },
            { 94728, 10, -4 },
            { 94728, 10, -4 },
            { 134402, 10, -4 },
            { 86067, 10, -4 },
            { 137509, 10, -4 },
            { 76932, 10, -4 },
            { 75241, 10, -4 },
            { 61228, 10, -4 },
            { 57161, 10, -4 },
            { 47215, 10, -4 },
            { 63038, 10, -4 },
            { 43148, 10, -4 },
            { 58971, 10, -4 },
            { 49026, 10, -4 },
            { 29136, 10, -4 },
            { 119, 10, -1 },
            { 126884, 10, -4 },
            { 131955, 10, -4 },
            { 131955, 10, -4 },
            { 103388, 10, -4 },
            { 103388, 10, -4 },
            { 89358, 10, -4 },
            { 134608, 10, -4 },
            { 14054, 10, -3 },
            { 143402, 10, -4 },
            { 139435, 10, -4 },
            { 131615, 10, -4 },
            { 75643, 10, -4 },
            { 74818, 10, -4 },
            { 43571, 10, -4 },
            { 69204, 10, -4 },
            { 62615, 10, -4 },
            { 46504, 10, -4 }
          },
          y {
            { 7495, 10, -4 },
            { -49979, 10, -4 },
            { -36776, 10, -4 },
            { -44911, 10, -4 },
            { 45854, 10, -4 },
            { -3256, 10, -4 },
            { -31708, 10, -4 },
            { 28906, 10, -4 },
            { 914, 10, -4 },
            { -10301, 10, -4 },
            { 12811, 10, -4 },
            { 20859, 10, -4 },
            { 15859, 10, -4 },
            { 25859, 10, -4 },
            { 10859, 10, -4 },
            { 30859, 10, -4 },
            { 38411, 10, -4 },
            { 15859, 10, -4 },
            { 25859, 10, -4 },
            { 40474, 10, -4 },
            { 10859, 10, -4 },
            { 49979, 10, -4 },
            { 14926, 10, -4 },
            { -1166, 10, -4 },
            { -11346, 10, -4 },
            { -20482, 10, -4 },
            { -21527, 10, -4 },
            { -28572, 10, -4 },
            { -30662, 10, -4 },
            { -37707, 10, -4 },
            { -38753, 10, -4 },
            { -40843, 10, -4 },
            { 7142, 10, -4 },
            { 9719, 10, -4 },
            { 16712, 10, -4 },
            { 25006, 10, -4 },
            { 4659, 10, -4 },
            { 37059, 10, -4 },
            { 28959, 10, -4 },
            { 34277, 10, -4 },
            { 396, 10, -2 },
            { 48053, 10, -4 },
            { 55872, 10, -4 },
            { 51905, 10, -4 },
            { 20991, 10, -4 },
            { -15317, 10, -4 },
            { -16511, 10, -4 },
            { -27924, 10, -4 },
            { -42723, 10, -4 },
            { -44417, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              1,
              1,
              9,
              9,
              13,
              13,
              14,
              15,
              16,
              18,
              21,
              26,
              26,
              27,
              28,
              29,
              30
            },
            aid2 {
              23,
              24,
              21,
              24,
              14,
              15,
              16,
              18,
              19,
              19,
              23,
              27,
              28,
              29,
              30,
              31,
              31
            }
          }
        }
      }
    }
  },
  charge 0,
  props {
    {
      urn {
        label "Compound",
        name "Canonicalized",
        datatype uint,
        release "2011.09.13"
      },
      value ival 1
    },
    {
      urn {
        label "Compound Complexity",
        datatype double,
        implementation "E_COMPLEXITY",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value fval { 695, 10, 0 }
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Acceptor",
        datatype uint,
        implementation "E_NHACCEPTORS",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value ival 8
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Donor",
        datatype uint,
        implementation "E_NHDONORS",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value ival 1
    },
    {
      urn {
        label "Count",
        name "Rotatable Bond",
        datatype uint,
        implementation "E_NROTBONDS",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value ival 5
    },
    {
      urn {
        label "Fingerprint",
        name "SubStructure Keys",
        datatype fingerprint,
        parameters "extended 2",
        implementation "E_SCREEN",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value binary '00000371E07B3180400000000000000000000000000162C00000306000
00000000005801D000001F04100000000C0CC5DE14B3D793C81408AC032572740082F8A9652A39
0988353E6CD88C26B2E4BD9B8431286CC713C8E9A7BAC8D08E0800030000020000100006000004
0000000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "N-[4-(1-propanoylindolin-5-yl)thiazol-2-yl]-3-(trifluorometh
oxy)benzamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "CAS-like Style",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "N-[4-[1-(1-oxopropyl)-2,3-dihydroindol-5-yl]-2-thiazolyl]-3-
(trifluoromethoxy)benzamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "N-[4-(1-propanoyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]-3
-(trifluoromethoxy)benzamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "N-[4-(1-propanoyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]-3
-(trifluoromethyloxy)benzamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "N-[4-(1-propionylindolin-5-yl)thiazol-2-yl]-3-(trifluorometh
oxy)benzamide"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "InChI=1S/C22H18F3N3O3S/c1-2-19(29)28-9-8-14-10-13(6-7-18(14)
28)17-12-32-21(26-17)27-20(30)15-4-3-5-16(11-15)31-22(23,24)25/h3-7,10-12H,2,8
-9H2,1H3,(H,26,27,30)"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "VGQPRUIQYOAXKO-UHFFFAOYSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.11.26"
      },
      value fval { 48, 10, -1 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 461102097, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value sval "C22H18F3N3O3S"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 46145683, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "CCC(=O)N1CCC2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC(=CC=C4)OC(F)
(F)F"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "CCC(=O)N1CCC2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC(=CC=C4)OC(F)
(F)F"
    },
    {
      urn {
        label "Topological",
        name "Polar Surface Area",
        datatype double,
        implementation "E_TPSA",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value fval { 998, 10, -1 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 461102097, 10, -6 }
    }
  },
  count {
    heavy-atom 32,
    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 3
  }
}