PC-Compound ::= {
  id {
    id cid 79454
  },
  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 {
      i,
      n,
      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
    },
    charge {
      {
        aid 1,
        value -1
      },
      {
        aid 2,
        value 1
      }
    }
  },
  bonds {
    aid1 {
      2,
      2,
      2,
      3,
      3,
      3,
      3,
      4,
      5,
      5,
      6,
      7,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      11,
      11,
      12,
      12,
      12,
      13,
      13,
      14
    },
    aid2 {
      4,
      6,
      12,
      4,
      5,
      7,
      8,
      9,
      6,
      10,
      11,
      15,
      16,
      17,
      18,
      19,
      20,
      21,
      22,
      23,
      13,
      24,
      14,
      25,
      26,
      27,
      28,
      14,
      29,
      30
    },
    order {
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      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
      },
      conformers {
        {
          x {
            { 24598, 10, -4 },
            { 32152, 10, -4 },
            { 32152, 10, -4 },
            { 37988, 10, -4 },
            { 2269, 10, -3 },
            { 2269, 10, -3 },
            { 40252, 10, -4 },
            { 29078, 10, -4 },
            { 47988, 10, -4 },
            { 1403, 10, -3 },
            { 1403, 10, -3 },
            { 35259, 10, -4 },
            { 5369, 10, -4 },
            { 5369, 10, -4 },
            { 43888, 10, -4 },
            { 45275, 10, -4 },
            { 36617, 10, -4 },
            { 34978, 10, -4 },
            { 27173, 10, -4 },
            { 23178, 10, -4 },
            { 47988, 10, -4 },
            { 54188, 10, -4 },
            { 47988, 10, -4 },
            { 1403, 10, -3 },
            { 1403, 10, -3 },
            { 29366, 10, -4 },
            { 37185, 10, -4 },
            { 41152, 10, -4 },
            { 0, 10, 0 },
            { 0, 10, 0 }
          },
          y {
            { 0, 10, 0 },
            { 40356, 10, -4 },
            { 56451, 10, -4 },
            { 48404, 10, -4 },
            { 53404, 10, -4 },
            { 43404, 10, -4 },
            { 62315, 10, -4 },
            { 65967, 10, -4 },
            { 48404, 10, -4 },
            { 58404, 10, -4 },
            { 38404, 10, -4 },
            { 30851, 10, -4 },
            { 53404, 10, -4 },
            { 43404, 10, -4 },
            { 57292, 10, -4 },
            { 6595, 10, -3 },
            { 67337, 10, -4 },
            { 67872, 10, -4 },
            { 71866, 10, -4 },
            { 64061, 10, -4 },
            { 42204, 10, -4 },
            { 48404, 10, -4 },
            { 54604, 10, -4 },
            { 64604, 10, -4 },
            { 32204, 10, -4 },
            { 28925, 10, -4 },
            { 24958, 10, -4 },
            { 32777, 10, -4 },
            { 56504, 10, -4 },
            { 40304, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              5,
              5,
              6,
              10,
              11,
              13
            },
            aid2 {
              6,
              10,
              11,
              13,
              14,
              14
            }
          }
        }
      }
    }
  },
  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 "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value fval { 25, 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 1
    },
    {
      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 0
    },
    {
      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 0
    },
    {
      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 '00000371E0720000000200000000000000000000000100000000300000
000000000040010000001C00000000000E0881180432C083000000A00324624400820000210200
088800386488082022C0919184200860800048C8071080C00F8000000000020000000000000004
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 "1,2,3,3-tetramethylindol-1-ium;iodide"
    },
    {
      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 "1,2,3,3-tetramethylindol-1-ium;iodide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "1,2,3,3-tetramethylindol-1-ium;iodide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "1,2,3,3-tetramethylindol-1-ium;iodide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "1,2,3,3-tetramethylindol-1-ium;iodide"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "InChI=1S/C12H16N.HI/c1-9-12(2,3)10-7-5-6-8-11(10)13(9)4;/h5-
8H,1-4H3;1H/q+1;/p-1"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "HCYIOKVZAATOEW-UHFFFAOYSA-M"
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 301032748, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value sval "C12H16IN"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 30116661, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "CC1=[N+](C2=CC=CC=C2C1(C)C)C.[I-]"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "CC1=[N+](C2=CC=CC=C2C1(C)C)C.[I-]"
    },
    {
      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 { 3, 10, 0 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 301032748, 10, -6 }
    }
  },
  count {
    heavy-atom 14,
    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 2,
    tautomers 1
  }
}