PC-Compounds ::= {
  {
    id {
      id cid 24877
    },
    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
      },
      element {
        fe,
        fe,
        fe,
        fe,
        p,
        p,
        p,
        p,
        p,
        p,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o
      },
      charge {
        {
          aid 1,
          value 3
        },
        {
          aid 2,
          value 3
        },
        {
          aid 3,
          value 3
        },
        {
          aid 4,
          value 3
        },
        {
          aid 14,
          value -1
        },
        {
          aid 15,
          value -1
        },
        {
          aid 16,
          value -1
        },
        {
          aid 17,
          value -1
        },
        {
          aid 18,
          value -1
        },
        {
          aid 19,
          value -1
        },
        {
          aid 20,
          value -1
        },
        {
          aid 21,
          value -1
        },
        {
          aid 22,
          value -1
        },
        {
          aid 23,
          value -1
        },
        {
          aid 24,
          value -1
        },
        {
          aid 25,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        10,
        10
      },
      aid2 {
        11,
        14,
        15,
        26,
        11,
        16,
        17,
        27,
        12,
        18,
        19,
        28,
        12,
        20,
        21,
        29,
        13,
        22,
        23,
        30,
        13,
        24,
        25,
        31
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double
      }
    },
    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
        },
        conformers {
          {
            x {
              { 3673, 10, -3 },
              { 60391, 10, -4 },
              { 6673, 10, -3 },
              { 4173, 10, -3 },
              { 5173, 10, -3 },
              { 6673, 10, -3 },
              { 72638, 10, -4 },
              { 29659, 10, -4 },
              { 6673, 10, -3 },
              { 5173, 10, -3 },
              { 6173, 10, -3 },
              { 2, 10, 0 },
              { 6173, 10, -3 },
              { 4173, 10, -3 },
              { 5173, 10, -3 },
              { 7173, 10, -3 },
              { 5673, 10, -3 },
              { 7005, 10, -3 },
              { 62979, 10, -4 },
              { 39318, 10, -4 },
              { 27071, 10, -4 },
              { 7173, 10, -3 },
              { 34659, 10, -4 },
              { 4173, 10, -3 },
              { 5173, 10, -3 },
              { 5173, 10, -3 },
              { 75391, 10, -4 },
              { 81298, 10, -4 },
              { 32247, 10, -4 },
              { 75391, 10, -4 },
              { 5173, 10, -3 }
            },
            y {
              { 27893, 10, -4 },
              { 34233, 10, -4 },
              { -6748, 10, -4 },
              { -42729, 10, -4 },
              { 19233, 10, -4 },
              { 10573, 10, -4 },
              { 41304, 10, -4 },
              { 4014, 10, -3 },
              { -24068, 10, -4 },
              { -32729, 10, -4 },
              { 19233, 10, -4 },
              { 42729, 10, -4 },
              { -32729, 10, -4 },
              { 19233, 10, -4 },
              { 29233, 10, -4 },
              { 1912, 10, -4 },
              { -6748, 10, -4 },
              { 31645, 10, -4 },
              { 43892, 10, -4 },
              { 37552, 10, -4 },
              { 30481, 10, -4 },
              { -15408, 10, -4 },
              { -498, 10, -2 },
              { -32729, 10, -4 },
              { -42729, 10, -4 },
              { 9233, 10, -4 },
              { 15573, 10, -4 },
              { 46304, 10, -4 },
              { 498, 10, -2 },
              { -29068, 10, -4 },
              { -22729, 10, -4 }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.10.14"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 124, 10, 0 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 21
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 0
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 0
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value binary '0000037100003E038000002000000000000000000000000000000000
000000000000000000000000000000200000000000000000000000100040000000800000000000
000000000000000000000000000000000000000000000000000000000000000000000000000000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "tetraferric;phosphonato phosphate"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "iron(3+);phosphonato phosphate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "iron(3+);phosphonato phosphate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "iron(3+);phosphonato phosphate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "iron(3+);phosphonato phosphate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "tetraferric;phosphonato phosphate"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/4Fe.3H4O7P2/c;;;;3*1-8(2,3)7-9(4,5)6/h;;;;3*(H2,1
,2,3)(H2,4,5,6)/q4*+3;;;/p-12"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "CADNYOZXMIKYPR-UHFFFAOYSA-B"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "745.47552"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "Fe4O21P6"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "745.21"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "[O-]P(=O)([O-])OP(=O)([O-])[O-].[O-]P(=O)([O-])OP(=O)([O-]
)[O-].[O-]P(=O)([O-])OP(=O)([O-])[O-].[Fe+3].[Fe+3].[Fe+3].[Fe+3]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "[O-]P(=O)([O-])OP(=O)([O-])[O-].[O-]P(=O)([O-])OP(=O)([O-]
)[O-].[O-]P(=O)([O-])OP(=O)([O-])[O-].[Fe+3].[Fe+3].[Fe+3].[Fe+3]"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 407, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "745.47552"
      }
    },
    count {
      heavy-atom 31,
      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 7,
      tautomers -1
    }
  }
}