PC-Compound ::= {
  id {
    id cid 1716749
  },
  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
    },
    element {
      cl,
      cl,
      f,
      f,
      f,
      f,
      f,
      f,
      o,
      n,
      n,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      10,
      10,
      11,
      11,
      11,
      12,
      12,
      13,
      13,
      16,
      17,
      18,
      18,
      19,
      20,
      20,
      21,
      21,
      22,
      22,
      23,
      23,
      25,
      25,
      26,
      26,
      27
    },
    aid2 {
      19,
      24,
      14,
      14,
      14,
      15,
      15,
      15,
      17,
      13,
      16,
      28,
      13,
      17,
      29,
      16,
      23,
      14,
      15,
      19,
      18,
      20,
      21,
      22,
      25,
      30,
      26,
      31,
      24,
      32,
      24,
      33,
      27,
      34,
      27,
      35,
      36
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      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,
        33,
        34,
        35,
        36
      },
      conformers {
        {
          x {
            { 2, 10, 0 },
            { 3732, 10, -3 },
            { 25, 10, -1 },
            { 25, 10, -1 },
            { 3366, 10, -3 },
            { 59641, 10, -4 },
            { 55981, 10, -4 },
            { 45981, 10, -4 },
            { 64641, 10, -4 },
            { 3732, 10, -3 },
            { 4732, 10, -3 },
            { 45981, 10, -4 },
            { 4232, 10, -3 },
            { 3366, 10, -3 },
            { 50981, 10, -4 },
            { 3732, 10, -3 },
            { 55981, 10, -4 },
            { 55981, 10, -4 },
            { 2866, 10, -3 },
            { 4732, 10, -3 },
            { 64641, 10, -4 },
            { 2866, 10, -3 },
            { 45981, 10, -4 },
            { 3732, 10, -3 },
            { 4732, 10, -3 },
            { 64641, 10, -4 },
            { 55981, 10, -4 },
            { 31951, 10, -4 },
            { 4422, 10, -3 },
            { 41951, 10, -4 },
            { 7001, 10, -3 },
            { 23291, 10, -4 },
            { 5135, 10, -3 },
            { 41951, 10, -4 },
            { 7001, 10, -3 },
            { 55981, 10, -4 }
          },
          y {
            { -1616, 10, -3 },
            { -4616, 10, -3 },
            { 125, 10, -2 },
            { 25, 10, -2 },
            { 175, 10, -2 },
            { -75, 10, -2 },
            { 616, 10, -3 },
            { -1116, 10, -3 },
            { 1116, 10, -3 },
            { -616, 10, -3 },
            { 1116, 10, -3 },
            { -2116, 10, -3 },
            { 25, 10, -2 },
            { 75, 10, -2 },
            { -25, 10, -2 },
            { -1616, 10, -3 },
            { 1616, 10, -3 },
            { 2616, 10, -3 },
            { -2116, 10, -3 },
            { 3116, 10, -3 },
            { 3116, 10, -3 },
            { -3116, 10, -3 },
            { -3116, 10, -3 },
            { -3616, 10, -3 },
            { 4116, 10, -3 },
            { 4116, 10, -3 },
            { 4616, 10, -3 },
            { -306, 10, -3 },
            { 1653, 10, -3 },
            { 2806, 10, -3 },
            { 2806, 10, -3 },
            { -3426, 10, -3 },
            { -3426, 10, -3 },
            { 4426, 10, -3 },
            { 4426, 10, -3 },
            { 5236, 10, -3 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              12,
              12,
              16,
              18,
              18,
              19,
              20,
              21,
              22,
              23,
              25,
              26
            },
            aid2 {
              16,
              23,
              19,
              20,
              21,
              22,
              25,
              26,
              24,
              24,
              27,
              27
            }
          }
        }
      }
    }
  },
  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 { 511, 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 9
    },
    {
      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 '00000371C07321C00600000000000000000000000000000000003C4000
00000000000001C000001F02100000000C0AC19A343DB092C81000A80233777400828029350520
09D8212846D88820F2C19F91C42108688502C8C9A71888008E0000000000000000000000000000
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 "N-[1-[(3,5-dichloro-2-pyridyl)amino]-2,2,2-trifluoro-1-(trif
luoromethyl)ethyl]benzamide"
    },
    {
      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-[(3,5-dichloro-2-pyridinyl)amino]-1,1,1,3,3,3-hexafluor
opropan-2-yl]benzamide"
    },
    {
      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-[(3,5-dichloropyridin-2-yl)amino]-1,1,1,3,3,3-hexafluor
opropan-2-yl]benzamide"
    },
    {
      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-[[3,5-bis(chloranyl)pyridin-2-yl]amino]-1,1,1,3,3,3-hex
akis(fluoranyl)propan-2-yl]benzamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "N-[1-[(3,5-dichloro-2-pyridyl)amino]-2,2,2-trifluoro-1-(trif
luoromethyl)ethyl]benzamide"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.05.21"
      },
      value sval "InChI=1S/C15H9Cl2F6N3O/c16-9-6-10(17)11(24-7-9)25-13(14(18,1
9)20,15(21,22)23)26-12(27)8-4-2-1-3-5-8/h1-7H,(H,24,25)(H,26,27)"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.05.21"
      },
      value sval "AHMBRDCPWITMAX-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 { 62, 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 { 431002687, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value sval "C15H9Cl2F6N3O"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 432147879, 10, -6 }
    },
    {
      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)NC(C(F)(F)F)(C(F)(F)F)NC2=C(C=C(C=N2)Cl)Cl"
    },
    {
      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)NC(C(F)(F)F)(C(F)(F)F)NC2=C(C=C(C=N2)Cl)Cl"
    },
    {
      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 { 54, 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 { 431002687, 10, -6 }
    }
  },
  count {
    heavy-atom 27,
    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 4
  }
}