PC-Compound ::= {
  id {
    id cid 4502654
  },
  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
    },
    element {
      cl,
      cl,
      s,
      f,
      f,
      f,
      o,
      n,
      n,
      n,
      n,
      n,
      n,
      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
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      3,
      4,
      5,
      6,
      7,
      8,
      8,
      8,
      9,
      9,
      9,
      10,
      11,
      11,
      12,
      13,
      13,
      13,
      14,
      15,
      16,
      16,
      16,
      17,
      17,
      18,
      20,
      20,
      20,
      22,
      22,
      22,
      23,
      23,
      23,
      25,
      25,
      26,
      27,
      27,
      28,
      29,
      29,
      30
    },
    aid2 {
      26,
      28,
      19,
      23,
      21,
      21,
      21,
      24,
      14,
      16,
      19,
      10,
      17,
      22,
      15,
      12,
      14,
      19,
      24,
      25,
      42,
      15,
      18,
      20,
      31,
      32,
      18,
      21,
      33,
      34,
      35,
      36,
      37,
      38,
      39,
      24,
      40,
      41,
      26,
      27,
      29,
      28,
      43,
      30,
      30,
      44,
      45
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      double,
      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
      },
      conformers {
        {
          x {
            { 2, 10, 0 },
            { 54641, 10, -4 },
            { 54641, 10, -4 },
            { 70519, 10, -4 },
            { 60519, 10, -4 },
            { 80519, 10, -4 },
            { 54641, 10, -4 },
            { 62731, 10, -4 },
            { 78609, 10, -4 },
            { 75519, 10, -4 },
            { 49641, 10, -4 },
            { 46551, 10, -4 },
            { 3732, 10, -3 },
            { 59641, 10, -4 },
            { 65519, 10, -4 },
            { 72242, 10, -4 },
            { 70519, 10, -4 },
            { 62429, 10, -4 },
            { 54641, 10, -4 },
            { 74321, 10, -4 },
            { 70519, 10, -4 },
            { 8812, 10, -3 },
            { 45981, 10, -4 },
            { 45981, 10, -4 },
            { 3732, 10, -3 },
            { 2866, 10, -3 },
            { 45981, 10, -4 },
            { 45981, 10, -4 },
            { 2866, 10, -3 },
            { 3732, 10, -3 },
            { 78438, 10, -4 },
            { 73105, 10, -4 },
            { 56532, 10, -4 },
            { 68256, 10, -4 },
            { 7561, 10, -3 },
            { 80385, 10, -4 },
            { 90036, 10, -4 },
            { 94016, 10, -4 },
            { 86204, 10, -4 },
            { 4386, 10, -3 },
            { 39875, 10, -4 },
            { 31951, 10, -4 },
            { 5135, 10, -3 },
            { 23291, 10, -4 },
            { 3732, 10, -3 }
          },
          y {
            { -39434, 10, -4 },
            { -59434, 10, -4 },
            { -9434, 10, -4 },
            { 59434, 10, -4 },
            { 49434, 10, -4 },
            { 49434, 10, -4 },
            { -29434, 10, -4 },
            { 6444, 10, -4 },
            { 33556, 10, -4 },
            { 24045, 10, -4 },
            { 15955, 10, -4 },
            { 6444, 10, -4 },
            { -29434, 10, -4 },
            { 15955, 10, -4 },
            { 24045, 10, -4 },
            { 3354, 10, -4 },
            { 39434, 10, -4 },
            { 33556, 10, -4 },
            { 566, 10, -4 },
            { -6427, 10, -4 },
            { 49434, 10, -4 },
            { 36646, 10, -4 },
            { -14434, 10, -4 },
            { -24434, 10, -4 },
            { -39434, 10, -4 },
            { -44434, 10, -4 },
            { -44434, 10, -4 },
            { -54434, 10, -4 },
            { -54434, 10, -4 },
            { -59434, 10, -4 },
            { 3571, 10, -4 },
            { 9494, 10, -4 },
            { 35472, 10, -4 },
            { -7716, 10, -4 },
            { -12492, 10, -4 },
            { -5138, 10, -4 },
            { 30749, 10, -4 },
            { 38562, 10, -4 },
            { 42542, 10, -4 },
            { -8607, 10, -4 },
            { -1551, 10, -3 },
            { -26334, 10, -4 },
            { -41334, 10, -4 },
            { -57534, 10, -4 },
            { -65634, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              8,
              8,
              9,
              9,
              10,
              11,
              11,
              12,
              15,
              17,
              25,
              25,
              26,
              27,
              28,
              29
            },
            aid2 {
              14,
              19,
              10,
              17,
              15,
              12,
              14,
              19,
              18,
              18,
              26,
              27,
              29,
              28,
              30,
              30
            }
          }
        }
      }
    }
  },
  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 { 606, 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 8
    },
    {
      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 1
    },
    {
      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 6
    },
    {
      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 '00000371C07BA180460000000000000000000000000162C00000300000
00000000000001F000001F0618000000080AC5D734B3D097CC1008AA012772740092D40B6187B0
1DD8203866988868A2C1DBD1D4A408609C02C8C807100000000000100002000010000020000400
0020000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "N-(2,5-dichlorophenyl)-2-[[4-ethyl-5-[1-methyl-5-(trifluorom
ethyl)pyrazol-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide"
    },
    {
      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 "N-(2,5-dichlorophenyl)-2-[[4-ethyl-5-[1-methyl-5-(trifluorom
ethyl)-3-pyrazolyl]-1,2,4-triazol-3-yl]thio]acetamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "N-(2,5-dichlorophenyl)-2-[[4-ethyl-5-[1-methyl-5-(trifluorom
ethyl)pyrazol-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "N-[2,5-bis(chloranyl)phenyl]-2-[[4-ethyl-5-[1-methyl-5-(trif
luoromethyl)pyrazol-3-yl]-1,2,4-triazol-3-yl]sulfanyl]ethanamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "N-(2,5-dichlorophenyl)-2-[[4-ethyl-5-[1-methyl-5-(trifluorom
ethyl)pyrazol-3-yl]-1,2,4-triazol-3-yl]thio]acetamide"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.05.21"
      },
      value sval "InChI=1S/C17H15Cl2F3N6OS/c1-3-28-15(12-7-13(17(20,21)22)27(2
)26-12)24-25-16(28)30-8-14(29)23-11-6-9(18)4-5-10(11)19/h4-7H,3,8H2,1-2H3,(H,2
3,29)"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.05.21"
      },
      value sval "HAIICRFKEOCOLI-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 { 37, 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 { 47803572, 10, -5 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value sval "C17H15Cl2F3N6OS"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 47930681, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "CCN1C(=NN=C1SCC(=O)NC2=C(C=CC(=C2)Cl)Cl)C3=NN(C(=C3)C(F)(F)F
)C"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "CCN1C(=NN=C1SCC(=O)NC2=C(C=CC(=C2)Cl)Cl)C3=NN(C(=C3)C(F)(F)F
)C"
    },
    {
      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 { 103, 10, 0 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 47803572, 10, -5 }
    }
  },
  count {
    heavy-atom 30,
    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
  }
}