PC-Compound ::= {
  id {
    id cid 51977
  },
  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
    },
    element {
      cl,
      f,
      n,
      n,
      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
    },
    charge {
      {
        aid 1,
        value -1
      },
      {
        aid 3,
        value 1
      }
    }
  },
  bonds {
    aid1 {
      2,
      3,
      3,
      3,
      3,
      4,
      5,
      5,
      5,
      5,
      6,
      6,
      7,
      7,
      8,
      8,
      9,
      9,
      10,
      10,
      11,
      12,
      13,
      13,
      14,
      14,
      15,
      15,
      16,
      16
    },
    aid2 {
      18,
      10,
      28,
      29,
      30,
      17,
      6,
      7,
      17,
      19,
      8,
      9,
      13,
      14,
      11,
      20,
      12,
      21,
      11,
      12,
      22,
      23,
      15,
      24,
      16,
      25,
      18,
      26,
      18,
      27
    },
    order {
      single,
      single,
      single,
      single,
      single,
      triple,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 5,
      above 6,
      top 7,
      bottom 17,
      below 19,
      parity any,
      type tetrahedral
    }
  },
  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
      },
      conformers {
        {
          x {
            { 71962, 10, -4 },
            { 51962, 10, -4 },
            { 1732, 10, -3 },
            { 0, 10, 0 },
            { 1732, 10, -3 },
            { 1732, 10, -3 },
            { 25981, 10, -4 },
            { 866, 10, -3 },
            { 25981, 10, -4 },
            { 1732, 10, -3 },
            { 866, 10, -3 },
            { 25981, 10, -4 },
            { 34641, 10, -4 },
            { 25981, 10, -4 },
            { 43301, 10, -4 },
            { 34641, 10, -4 },
            { 866, 10, -3 },
            { 43301, 10, -4 },
            { 1732, 10, -3 },
            { 3291, 10, -4 },
            { 3135, 10, -3 },
            { 3291, 10, -4 },
            { 3135, 10, -3 },
            { 34641, 10, -4 },
            { 20611, 10, -4 },
            { 48671, 10, -4 },
            { 34641, 10, -4 },
            { 1732, 10, -3 },
            { 1112, 10, -3 },
            { 23521, 10, -4 }
          },
          y {
            { 337, 10, -2 },
            { 662, 10, -2 },
            { 62, 10, -2 },
            { 562, 10, -2 },
            { 462, 10, -2 },
            { 362, 10, -2 },
            { 512, 10, -2 },
            { 312, 10, -2 },
            { 312, 10, -2 },
            { 162, 10, -2 },
            { 212, 10, -2 },
            { 212, 10, -2 },
            { 462, 10, -2 },
            { 612, 10, -2 },
            { 512, 10, -2 },
            { 662, 10, -2 },
            { 512, 10, -2 },
            { 612, 10, -2 },
            { 524, 10, -2 },
            { 343, 10, -2 },
            { 343, 10, -2 },
            { 181, 10, -2 },
            { 181, 10, -2 },
            { 4, 10, 0 },
            { 643, 10, -2 },
            { 481, 10, -2 },
            { 724, 10, -2 },
            { 0, 10, 0 },
            { 62, 10, -2 },
            { 62, 10, -2 }
          },
          style {
            annotation {
              wavy,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              5,
              6,
              6,
              7,
              7,
              8,
              9,
              10,
              10,
              13,
              14,
              15,
              16
            },
            aid2 {
              17,
              8,
              9,
              13,
              14,
              11,
              12,
              11,
              12,
              15,
              16,
              18,
              18
            }
          }
        }
      }
    }
  },
  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 "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value fval { 28, 10, 1 }
    },
    {
      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 3
    },
    {
      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 2
    },
    {
      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 '00000371C0730100040000000000000000000000000000000000306000
000000000000014000001D00100000000D0881180830C080400000900624424000820000200200
08880000648808A02280919180200060900008C80F1080C00E8800000000000000100000000000
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 "[4-[cyano-(4-fluorophenyl)methyl]phenyl]ammonium;chloride"
    },
    {
      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 "[4-[cyano-(4-fluorophenyl)methyl]phenyl]ammonium;chloride"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "[4-[cyano-(4-fluorophenyl)methyl]phenyl]azanium;chloride"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "[4-[cyano-(4-fluorophenyl)methyl]phenyl]azanium;chloride"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "[4-[cyano-(4-fluorophenyl)methyl]phenyl]ammonium;chloride"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "InChI=1S/C14H11FN2.ClH/c15-12-5-1-10(2-6-12)14(9-16)11-3-7-1
3(17)8-4-11;/h1-8,14H,17H2;1H"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "LYKFRKLBPHTPOU-UHFFFAOYSA-N"
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 262067304, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value sval "C14H12ClFN2"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 262709883, 10, -6 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "C1=CC(=CC=C1C(C#N)C2=CC=C(C=C2)F)[NH3+].[Cl-]"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "C1=CC(=CC=C1C(C#N)C2=CC=C(C=C2)F)[NH3+].[Cl-]"
    },
    {
      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 { 514, 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 { 262067304, 10, -6 }
    }
  },
  count {
    heavy-atom 18,
    atom-chiral 1,
    atom-chiral-def 0,
    atom-chiral-undef 1,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 2,
    tautomers 1
  }
}