PC-Compound ::= {
  id {
    id cid 26129
  },
  atoms {
    aid {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13,
      14,
      15,
      16,
      17
    },
    element {
      fe,
      na,
      na,
      na,
      na,
      n,
      n,
      n,
      n,
      n,
      n,
      c,
      c,
      c,
      c,
      c,
      c
    },
    charge {
      {
        aid 1,
        value 2
      },
      {
        aid 2,
        value 1
      },
      {
        aid 3,
        value 1
      },
      {
        aid 4,
        value 1
      },
      {
        aid 5,
        value 1
      },
      {
        aid 12,
        value -1
      },
      {
        aid 13,
        value -1
      },
      {
        aid 14,
        value -1
      },
      {
        aid 15,
        value -1
      },
      {
        aid 16,
        value -1
      },
      {
        aid 17,
        value -1
      }
    }
  },
  bonds {
    aid1 {
      1,
      1,
      1,
      1,
      1,
      1,
      6,
      7,
      8,
      9,
      10,
      11
    },
    aid2 {
      12,
      13,
      14,
      15,
      16,
      17,
      12,
      13,
      14,
      15,
      16,
      17
    },
    order {
      complex,
      complex,
      complex,
      complex,
      complex,
      complex,
      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
      },
      conformers {
        {
          x {
            { 38508, 10, -4 },
            { 55829, 10, -4 },
            { 22232, 10, -4 },
            { 29848, 10, -4 },
            { 47169, 10, -4 },
            { 47169, 10, -4 },
            { 35501, 10, -4 },
            { 2, 10, 0 },
            { 29848, 10, -4 },
            { 38508, 10, -4 },
            { 55829, 10, -4 },
            { 47169, 10, -4 },
            { 3208, 10, -3 },
            { 29848, 10, -4 },
            { 38508, 10, -4 },
            { 38508, 10, -4 },
            { 47169, 10, -4 }
          },
          y {
            { -1471, 10, -4 },
            { -1471, 10, -4 },
            { -7394, 10, -4 },
            { 13529, 10, -4 },
            { -16471, 10, -4 },
            { 13529, 10, -4 },
            { -18529, 10, -4 },
            { 1793, 10, -4 },
            { -16471, 10, -4 },
            { 18529, 10, -4 },
            { -11471, 10, -4 },
            { 3529, 10, -4 },
            { -9131, 10, -4 },
            { 3529, 10, -4 },
            { -11471, 10, -4 },
            { 8529, 10, -4 },
            { -6471, 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 12
    },
    {
      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 '0000037100638030000000200000000000000000000000000000000000
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 "ferrous;tetrasodium;hexacyanide"
    },
    {
      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 "tetrasodium;iron(2+);hexacyanide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "tetrasodium;iron(2+);hexacyanide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "tetrasodium;iron(2+);hexacyanide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "ferrous;tetrasodium;hexacyanide"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "InChI=1S/6CN.Fe.4Na/c6*1-2;;;;;/q6*-1;+2;4*+1"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "GTSHREYGKSITGK-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 { 303912459, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value sval "C6FeN6Na4"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 303908477, 10, -6 }
    },
    {
      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.[Na+].[Na+].[Na+].
[Na+].[Fe+2]"
    },
    {
      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.[Na+].[Na+].[Na+].
[Na+].[Fe+2]"
    },
    {
      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 { 143, 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 { 303912459, 10, -6 }
    }
  },
  count {
    heavy-atom 17,
    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 11,
    tautomers 1
  }
}