PC-Compound ::= {
  id {
    id cid 158667
  },
  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
    },
    element {
      br,
      f,
      f,
      f,
      f,
      f,
      o,
      o,
      o,
      o,
      n,
      n,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    },
    charge {
      {
        aid 7,
        value -1
      },
      {
        aid 9,
        value -1
      },
      {
        aid 12,
        value 1
      },
      {
        aid 13,
        value 1
      }
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      11,
      11,
      12,
      13,
      14,
      14,
      15,
      15,
      16,
      17,
      17,
      18,
      18,
      19,
      19,
      21,
      21,
      21,
      23,
      24,
      25,
      25,
      26,
      26
    },
    aid2 {
      23,
      22,
      22,
      22,
      24,
      27,
      12,
      12,
      13,
      13,
      14,
      17,
      21,
      16,
      20,
      15,
      16,
      18,
      22,
      19,
      23,
      24,
      20,
      28,
      20,
      29,
      30,
      31,
      32,
      25,
      26,
      27,
      33,
      27,
      34
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      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
      },
      conformers {
        {
          x {
            { 2866, 10, -3 },
            { 2, 10, 0 },
            { 31584, 10, -4 },
            { 28112, 10, -4 },
            { 61212, 10, -4 },
            { 34676, 10, -4 },
            { 74337, 10, -4 },
            { 65677, 10, -4 },
            { 57017, 10, -4 },
            { 39696, 10, -4 },
            { 48356, 10, -4 },
            { 65677, 10, -4 },
            { 48356, 10, -4 },
            { 48356, 10, -4 },
            { 39696, 10, -4 },
            { 57017, 10, -4 },
            { 44936, 10, -4 },
            { 39696, 10, -4 },
            { 57017, 10, -4 },
            { 48356, 10, -4 },
            { 57017, 10, -4 },
            { 29848, 10, -4 },
            { 35089, 10, -4 },
            { 51364, 10, -4 },
            { 31668, 10, -4 },
            { 47944, 10, -4 },
            { 38096, 10, -4 },
            { 34327, 10, -4 },
            { 62386, 10, -4 },
            { 60117, 10, -4 },
            { 62386, 10, -4 },
            { 53917, 10, -4 },
            { 25562, 10, -4 },
            { 51929, 10, -4 }
          },
          y {
            { 7179, 10, -4 },
            { -14767, 10, -4 },
            { -22878, 10, -4 },
            { -3182, 10, -4 },
            { 19027, 10, -4 },
            { 41294, 10, -4 },
            { -11294, 10, -4 },
            { 3706, 10, -4 },
            { -41294, 10, -4 },
            { -41294, 10, -4 },
            { 3706, 10, -4 },
            { -6294, 10, -4 },
            { -36294, 10, -4 },
            { -6294, 10, -4 },
            { -11294, 10, -4 },
            { -11294, 10, -4 },
            { 13103, 10, -4 },
            { -21294, 10, -4 },
            { -21294, 10, -4 },
            { -26294, 10, -4 },
            { 8706, 10, -4 },
            { -1303, 10, -3 },
            { 1484, 10, -3 },
            { 20764, 10, -4 },
            { 24236, 10, -4 },
            { 3016, 10, -3 },
            { 31897, 10, -4 },
            { -24394, 10, -4 },
            { -24394, 10, -4 },
            { 3337, 10, -4 },
            { 11806, 10, -4 },
            { 14076, 10, -4 },
            { 25313, 10, -4 },
            { 3491, 10, -3 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              14,
              14,
              15,
              16,
              17,
              17,
              18,
              19,
              23,
              24,
              25,
              26
            },
            aid2 {
              15,
              16,
              18,
              19,
              23,
              24,
              20,
              20,
              25,
              26,
              27,
              27
            }
          }
        }
      }
    }
  },
  charge 0,
  props {
    {
      urn {
        label "Compound",
        name "Canonicalized",
        datatype uint,
        release "2010.01.29"
      },
      value ival 1
    },
    {
      urn {
        label "Compound Complexity",
        datatype double,
        implementation "E_COMPLEXITY",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value fval { 572, 10, 0 }
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Acceptor",
        datatype uint,
        implementation "E_NHACCEPTORS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value ival 10
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Donor",
        datatype uint,
        implementation "E_NHDONORS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value ival 0
    },
    {
      urn {
        label "Count",
        name "Rotatable Bond",
        datatype uint,
        implementation "E_NROTBONDS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value ival 2
    },
    {
      urn {
        label "Fingerprint",
        name "SubStructure Keys",
        datatype fingerprint,
        parameters "extended 2",
        implementation "E_SCREEN",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value binary '00000371807339C0001000000000000000000000000000000000306000
000000000000014000001D0044000001AC0881181C32C083104000810224424300820000210204
2088000874AA086062C0D1D1942008608080C8CA171080000E0000804004020028000100800804
0050000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "N-(2-bromo-4,6-difluoro-phenyl)-N-methyl-2,4-dinitro-6-(trif
luoromethyl)aniline"
    },
    {
      urn {
        label "IUPAC Name",
        name "CAS-like Style",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "N-(2-bromo-4,6-difluorophenyl)-N-methyl-2,4-dinitro-6-(trifl
uoromethyl)aniline"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "N-(2-bromo-4,6-difluorophenyl)-N-methyl-2,4-dinitro-6-(trifl
uoromethyl)aniline"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "N-[2-bromanyl-4,6-bis(fluoranyl)phenyl]-N-methyl-2,4-dinitro
-6-(trifluoromethyl)aniline"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "(2-bromo-4,6-difluoro-phenyl)-[2,4-dinitro-6-(trifluoromethy
l)phenyl]-methyl-amine"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "InChI=1S/C14H7BrF5N3O4/c1-21(13-9(15)2-6(16)3-10(13)17)12-8(
14(18,19)20)4-7(22(24)25)5-11(12)23(26)27/h2-5H,1H3"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "IMFMLUSHSVUGJQ-UHFFFAOYSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2011.09.13"
      },
      value fval { 5, 10, 0 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 454954009, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value sval "C14H7BrF5N3O4"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 456119096, 10, -6 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "CN(C1=C(C=C(C=C1C(F)(F)F)[N+](=O)[O-])[N+](=O)[O-])C2=C(C=C(
C=C2Br)F)F"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "CN(C1=C(C=C(C=C1C(F)(F)F)[N+](=O)[O-])[N+](=O)[O-])C2=C(C=C(
C=C2Br)F)F"
    },
    {
      urn {
        label "Topological",
        name "Polar Surface Area",
        datatype double,
        implementation "E_TPSA",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value fval { 949, 10, -1 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 454954009, 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 1
  }
}