PC-Compounds ::= {
  {
    id {
      id cid 14457
    },
    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
      },
      element {
        fe,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 1,
          value 3
        },
        {
          aid 3,
          value -1
        },
        {
          aid 5,
          value -1
        },
        {
          aid 6,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        2,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12
      },
      aid2 {
        10,
        20,
        13,
        13,
        14,
        15,
        14,
        15,
        21,
        22,
        23,
        11,
        12,
        13,
        14,
        16,
        17,
        15,
        18,
        19
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        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,
          20,
          21,
          22,
          23
        },
        conformers {
          {
            x {
              { 36039, 10, -4 },
              { 5123, 10, -4 },
              { 2822, 10, -3 },
              { 12236, 10, -4 },
              { 36039, 10, -4 },
              { 45048, 10, -4 },
              { 30446, 10, -4 },
              { 62321, 10, -4 },
              { 3116, 10, -3 },
              { 14132, 10, -4 },
              { 18471, 10, -4 },
              { 5123, 10, -4 },
              { 18471, 10, -4 },
              { 2822, 10, -3 },
              { 53311, 10, -4 },
              { 18471, 10, -4 },
              { 12427, 10, -4 },
              { 3506, 10, -4 },
              { 352, 10, -4 },
              { 0, 10, 0 },
              { 3653, 10, -3 },
              { 25791, 10, -4 },
              { 3116, 10, -3 }
            },
            y {
              { 11828, 10, -4 },
              { 12489, 10, -4 },
              { 5593, 10, -4 },
              { 0, 10, 0 },
              { 21828, 10, -4 },
              { 7489, 10, -4 },
              { 37812, 10, -4 },
              { 8784, 10, -4 },
              { 70488, 10, -4 },
              { 16828, 10, -4 },
              { 25838, 10, -4 },
              { 21167, 10, -4 },
              { 7818, 10, -4 },
              { 28063, 10, -4 },
              { 13122, 10, -4 },
              { 32038, 10, -4 },
              { 27217, 10, -4 },
              { 27152, 10, -4 },
              { 17207, 10, -4 },
              { 15982, 10, -4 },
              { 73588, 10, -4 },
              { 73588, 10, -4 },
              { 64288, 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 { 211, 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 8
      },
      {
        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 2
      },
      {
        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 2
      },
      {
        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 '00000371C06238000000002000000000000000000000000000000000
00000000000000000000001A00100800000C448080000008000002000800009008020000000000
00000001400000010016000000004000052000010000CB26000A00000000000000000000000000
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 "ferric;ammonia;citrate"
      },
      {
        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 "ammonia;2-hydroxypropane-1,2,3-tricarboxylate;iron(3+)"
      },
      {
        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 "azane;2-hydroxypropane-1,2,3-tricarboxylate;iron(3+)"
      },
      {
        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 "azane;2-hydroxypropane-1,2,3-tricarboxylate;iron(3+)"
      },
      {
        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 "azane;iron(3+);2-oxidanylpropane-1,2,3-tricarboxylate"
      },
      {
        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 "ferric;ammonia;citrate"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C6H8O7.Fe.H3N/c7-3(8)1-6(13,5(11)12)2-4(9)10;;/h1
3H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;1H3/q;+3;/p-3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "FRHBOQMZUOWXQL-UHFFFAOYSA-K"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "261.965012"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C6H8FeNO7"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "261.98"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.N.[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 "C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.N.[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 { 142, 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 "261.965012"
      }
    },
    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 3,
      tautomers -1
    }
  }
}