PC-Compound ::= {
  id {
    id cid 2724251
  },
  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
    },
    element {
      fe,
      fe,
      fe,
      fe,
      fe,
      fe,
      fe,
      n,
      n,
      n,
      n,
      n,
      n,
      n,
      n,
      n,
      n,
      n,
      n,
      n,
      n,
      n,
      n,
      n,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c
    },
    charge {
      {
        aid 1,
        value 2
      },
      {
        aid 2,
        value 2
      },
      {
        aid 3,
        value 2
      },
      {
        aid 4,
        value 3
      },
      {
        aid 5,
        value 3
      },
      {
        aid 6,
        value 3
      },
      {
        aid 7,
        value 3
      },
      {
        aid 26,
        value -1
      },
      {
        aid 27,
        value -1
      },
      {
        aid 28,
        value -1
      },
      {
        aid 29,
        value -1
      },
      {
        aid 30,
        value -1
      },
      {
        aid 31,
        value -1
      },
      {
        aid 32,
        value -1
      },
      {
        aid 33,
        value -1
      },
      {
        aid 34,
        value -1
      },
      {
        aid 35,
        value -1
      },
      {
        aid 36,
        value -1
      },
      {
        aid 37,
        value -1
      },
      {
        aid 38,
        value -1
      },
      {
        aid 39,
        value -1
      },
      {
        aid 40,
        value -1
      },
      {
        aid 41,
        value -1
      },
      {
        aid 42,
        value -1
      },
      {
        aid 43,
        value -1
      }
    }
  },
  bonds {
    aid1 {
      1,
      1,
      1,
      1,
      1,
      1,
      2,
      2,
      2,
      2,
      2,
      2,
      3,
      3,
      3,
      3,
      3,
      3,
      8,
      9,
      10,
      11,
      12,
      13,
      14,
      15,
      16,
      17,
      18,
      19,
      20,
      21,
      22,
      23,
      24,
      25
    },
    aid2 {
      38,
      39,
      40,
      41,
      42,
      43,
      26,
      27,
      28,
      35,
      36,
      37,
      29,
      30,
      31,
      32,
      33,
      34,
      34,
      33,
      32,
      31,
      30,
      29,
      28,
      27,
      26,
      35,
      36,
      37,
      38,
      39,
      40,
      41,
      42,
      43
    },
    order {
      complex,
      complex,
      complex,
      complex,
      complex,
      complex,
      complex,
      complex,
      complex,
      complex,
      complex,
      complex,
      complex,
      complex,
      complex,
      complex,
      complex,
      complex,
      triple,
      triple,
      triple,
      triple,
      triple,
      triple,
      triple,
      triple,
      triple,
      triple,
      triple,
      triple,
      triple,
      triple,
      triple,
      triple,
      triple,
      triple
    }
  },
  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
      },
      conformers {
        {
          x {
            { 1732, 10, -3 },
            { 72254, 10, -4 },
            { 71712, 10, -4 },
            { 57418, 10, -4 },
            { 5757, 10, -3 },
            { 71712, 10, -4 },
            { 72254, 10, -4 },
            { 89866, 10, -4 },
            { 88783, 10, -4 },
            { 54641, 10, -4 },
            { 76195, 10, -4 },
            { 64641, 10, -4 },
            { 64641, 10, -4 },
            { 88984, 10, -4 },
            { 65182, 10, -4 },
            { 65182, 10, -4 },
            { 55182, 10, -4 },
            { 89325, 10, -4 },
            { 84502, 10, -4 },
            { 34641, 10, -4 },
            { 0, 10, 0 },
            { 0, 10, 0 },
            { 1732, 10, -3 },
            { 1732, 10, -3 },
            { 34641, 10, -4 },
            { 65182, 10, -4 },
            { 65182, 10, -4 },
            { 79325, 10, -4 },
            { 64641, 10, -4 },
            { 64641, 10, -4 },
            { 78783, 10, -4 },
            { 64641, 10, -4 },
            { 78783, 10, -4 },
            { 81674, 10, -4 },
            { 65182, 10, -4 },
            { 79325, 10, -4 },
            { 81913, 10, -4 },
            { 25981, 10, -4 },
            { 866, 10, -3 },
            { 866, 10, -3 },
            { 1732, 10, -3 },
            { 1732, 10, -3 },
            { 25981, 10, -4 }
          },
          y {
            { 44142, 10, -4 },
            { 17071, 10, -4 },
            { 71213, 10, -4 },
            { 28626, 10, -4 },
            { 71213, 10, -4 },
            { 57071, 10, -4 },
            { 2929, 10, -4 },
            { 7782, 10, -3 },
            { 64142, 10, -4 },
            { 64142, 10, -4 },
            { 87944, 10, -4 },
            { 88284, 10, -4 },
            { 54142, 10, -4 },
            { 21554, 10, -4 },
            { 34142, 10, -4 },
            { 0, 10, 0 },
            { 1, 10, 0 },
            { 1, 10, 0 },
            { 29318, 10, -4 },
            { 54142, 10, -4 },
            { 34142, 10, -4 },
            { 54142, 10, -4 },
            { 24142, 10, -4 },
            { 64142, 10, -4 },
            { 34142, 10, -4 },
            { 1, 10, 0 },
            { 24142, 10, -4 },
            { 24142, 10, -4 },
            { 64142, 10, -4 },
            { 78284, 10, -4 },
            { 78284, 10, -4 },
            { 64142, 10, -4 },
            { 64142, 10, -4 },
            { 72085, 10, -4 },
            { 1, 10, 0 },
            { 1, 10, 0 },
            { 19659, 10, -4 },
            { 49142, 10, -4 },
            { 39142, 10, -4 },
            { 49142, 10, -4 },
            { 34142, 10, -4 },
            { 54142, 10, -4 },
            { 39142, 10, -4 }
          }
        }
      }
    }
  },
  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 { 127, 10, 0 }
    },
    {
      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 36
    },
    {
      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 '00000371007BC000000000200000000000000000000000000000000000
000000000000000000000400000000000000000000000000000000100000000000000000000000
000000000000000000000000000000000000000000000000000000000000000000000000000000
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 "tetraferric;triferrous;octadecacyanide"
    },
    {
      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 "iron(2+);iron(3+);octadecacyanide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "iron(2+);iron(3+);octadecacyanide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "iron(2+);iron(3+);octadecacyanide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "tetraferric;triferrous;octadecacyanide"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "InChI=1S/18CN.7Fe/c18*1-2;;;;;;;/q18*-1;3*+2;4*+3"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "DCYOBGZUOMKFPA-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 { 859599895, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value sval "C18Fe7N18"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 8592282, 10, -4 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]
#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+2].[Fe+2
].[Fe+2].[Fe+3].[Fe+3].[Fe+3].[Fe+3]"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]
#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+2].[Fe+2
].[Fe+2].[Fe+3].[Fe+3].[Fe+3].[Fe+3]"
    },
    {
      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 { 428, 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 { 859599895, 10, -6 }
    }
  },
  count {
    heavy-atom 43,
    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 25,
    tautomers 1
  }
}