PC-Compounds ::= {
  {
    id {
      id cid 71300851
    },
    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
      },
      element {
        fe,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 34,
          value 1
        },
        {
          aid 35,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        7,
        8,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15
      },
      aid2 {
        2,
        3,
        4,
        5,
        16,
        20,
        17,
        21,
        18,
        22,
        19,
        23,
        16,
        17,
        18,
        19,
        12,
        30,
        31,
        13,
        32,
        33,
        14,
        16,
        24,
        15,
        17,
        25,
        19,
        26,
        27,
        18,
        28,
        29
      },
      order {
        complex,
        complex,
        complex,
        complex,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 12,
        above 10,
        top 14,
        bottom 16,
        below 24,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 11,
        top 15,
        bottom 17,
        below 25,
        parity any,
        type tetrahedral
      }
    },
    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
        },
        conformers {
          {
            x {
              { 20984, 10, -4 },
              { 29994, 10, -4 },
              { 11974, 10, -4 },
              { 29994, 10, -4 },
              { 11974, 10, -4 },
              { 41968, 10, -4 },
              { 0, 10, 0 },
              { 41968, 10, -4 },
              { 0, 10, 0 },
              { 30323, 10, -4 },
              { 11645, 10, -4 },
              { 25984, 10, -4 },
              { 15984, 10, -4 },
              { 15984, 10, -4 },
              { 25984, 10, -4 },
              { 32219, 10, -4 },
              { 9749, 10, -4 },
              { 32219, 10, -4 },
              { 9749, 10, -4 },
              { 36192, 10, -4 },
              { 5776, 10, -4 },
              { 36192, 10, -4 },
              { 5776, 10, -4 },
              { 32145, 10, -4 },
              { 9823, 10, -4 },
              { 10398, 10, -4 },
              { 17364, 10, -4 },
              { 24604, 10, -4 },
              { 3157, 10, -3 },
              { 2683, 10, -3 },
              { 36506, 10, -4 },
              { 15138, 10, -4 },
              { 5463, 10, -4 },
              { 61968, 10, -4 },
              { 61968, 10, -4 }
            },
            y {
              { 36039, 10, -4 },
              { 317, 10, -2 },
              { 40378, 10, -4 },
              { 40378, 10, -4 },
              { 317, 10, -2 },
              { 19726, 10, -4 },
              { 52352, 10, -4 },
              { 52352, 10, -4 },
              { 19726, 10, -4 },
              { 5123, 10, -4 },
              { 66955, 10, -4 },
              { 14132, 10, -4 },
              { 57945, 10, -4 },
              { 14132, 10, -4 },
              { 57945, 10, -4 },
              { 21951, 10, -4 },
              { 50127, 10, -4 },
              { 50127, 10, -4 },
              { 21951, 10, -4 },
              { 31545, 10, -4 },
              { 40532, 10, -4 },
              { 40532, 10, -4 },
              { 31545, 10, -4 },
              { 13438, 10, -4 },
              { 58639, 10, -4 },
              { 11442, 10, -4 },
              { 8088, 10, -4 },
              { 6399, 10, -3 },
              { 60635, 10, -4 },
              { 0, 10, 0 },
              { 4659, 10, -4 },
              { 72078, 10, -4 },
              { 67418, 10, -4 },
              { 21039, 10, -4 },
              { 46039, 10, -4 }
            },
            style {
              annotation {
                wavy,
                wavy
              },
              aid1 {
                12,
                13
              },
              aid2 {
                10,
                11
              }
            }
          }
        }
      }
    },
    charge 2,
    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 { 303, 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 10
      },
      {
        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 8
      },
      {
        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 '00000371E0733C000000002000000000000000000000000000000000
00000489000000000000001E00100800000828C180040008004002000800009008000000000000
000000818000000200180000000040000610000000004300000000000000000000000000000000
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 "2-aminobutanedioic acid;hydron;iron"
      },
      {
        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 "2-aminobutanedioic acid;hydron;iron"
      },
      {
        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 "2-aminobutanedioic acid;hydron;iron"
      },
      {
        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 "2-aminobutanedioic acid;hydron;iron"
      },
      {
        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 "2-azanylbutanedioic acid;hydron;iron"
      },
      {
        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 "2-aminosuccinic acid;hydron;iron"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/2C4H7NO4.Fe/c2*5-2(4(8)9)1-3(6)7;/h2*2H,1,5H2,(H,
6,7)(H,8,9);/p+2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "VGFLQDXRIDQEPQ-UHFFFAOYSA-P"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "324.025601"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C8H16FeN2O8+2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "324.07"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "[H+].[H+].C(C(C(=O)O)N)C(=O)O.C(C(C(=O)O)N)C(=O)O.[Fe]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "[H+].[H+].C(C(C(=O)O)N)C(=O)O.C(C(C(=O)O)N)C(=O)O.[Fe]"
      },
      {
        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 { 201, 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 "324.025601"
      }
    },
    count {
      heavy-atom 19,
      atom-chiral 2,
      atom-chiral-def 0,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 5,
      tautomers 105
    }
  }
}