PC-Compound ::= {
  id {
    id cid 26938
  },
  atoms {
    aid {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13,
      14,
      15,
      16,
      17,
      18,
      19
    },
    element {
      k,
      k,
      k,
      k,
      p,
      p,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      c,
      c,
      h,
      h,
      h,
      h
    },
    charge {
      {
        aid 1,
        value 1
      },
      {
        aid 2,
        value 1
      },
      {
        aid 3,
        value 1
      },
      {
        aid 4,
        value 1
      },
      {
        aid 8,
        value -1
      },
      {
        aid 9,
        value -1
      },
      {
        aid 10,
        value -1
      },
      {
        aid 11,
        value -1
      }
    }
  },
  bonds {
    aid1 {
      5,
      5,
      5,
      5,
      6,
      6,
      6,
      6,
      7,
      7,
      14,
      15,
      15,
      15
    },
    aid2 {
      8,
      9,
      12,
      14,
      10,
      11,
      13,
      14,
      14,
      19,
      15,
      16,
      17,
      18
    },
    order {
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      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
      },
      conformers {
        {
          x {
            { 60981, 10, -4 },
            { 6732, 10, -3 },
            { 2634, 10, -3 },
            { 2, 10, 0 },
            { 5232, 10, -3 },
            { 35, 10, -1 },
            { 3866, 10, -3 },
            { 60981, 10, -4 },
            { 5732, 10, -3 },
            { 2634, 10, -3 },
            { 3, 10, 0 },
            { 5232, 10, -3 },
            { 4, 10, 0 },
            { 4366, 10, -3 },
            { 4866, 10, -3 },
            { 43291, 10, -4 },
            { 5176, 10, -3 },
            { 5403, 10, -3 },
            { 3866, 10, -3 }
          },
          y {
            { 2, 10, 0 },
            { -366, 10, -3 },
            { -2, 10, 0 },
            { 366, 10, -3 },
            { 5, 10, -1 },
            { -5, 10, -1 },
            { 866, 10, -3 },
            { 1, 10, 0 },
            { -366, 10, -3 },
            { -1, 10, 0 },
            { 366, 10, -3 },
            { 15, 10, -1 },
            { -1366, 10, -3 },
            { 0, 10, 0 },
            { -866, 10, -3 },
            { -1176, 10, -3 },
            { -1403, 10, -3 },
            { -556, 10, -3 },
            { 1486, 10, -3 }
          }
        }
      }
    }
  },
  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 { 188, 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 7
    },
    {
      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 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 '0000037180403803006000000000000000000000000000000000000000
000000000000000000001A08000820000000808000020000000210004000000080000000000000
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 "tetrapotassium;1,1-diphosphonatoethanol"
    },
    {
      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 "tetrapotassium;1,1-diphosphonatoethanol"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "tetrapotassium;1,1-diphosphonatoethanol"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "tetrapotassium;1,1-diphosphonatoethanol"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "tetrapotassium;1,1-diphosphonatoethanol"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "InChI=1S/C2H8O7P2.4K/c1-2(3,10(4,5)6)11(7,8)9;;;;/h3H,1H3,(H
2,4,5,6)(H2,7,8,9);;;;/q;4*+1/p-4"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "DHQZXBINJKHIPR-UHFFFAOYSA-J"
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 357798052, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value sval "C2H4K4O7P2"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 358389684, 10, -6 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "CC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-].[K+].[K+].[K+].[K+]"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "CC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-].[K+].[K+].[K+].[K+]"
    },
    {
      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 { 147, 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 { 357798052, 10, -6 }
    }
  },
  count {
    heavy-atom 15,
    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 5,
    tautomers 1
  }
}