PC-Compounds ::= {
  {
    id {
      id cid 70699822
    },
    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
      },
      element {
        al,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 2,
          value -1
        },
        {
          aid 3,
          value -1
        },
        {
          aid 4,
          value -1
        }
      },
      radical {
        {
          aid 1,
          type quartet
        }
      }
    },
    bonds {
      aid1 {
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13
      },
      aid2 {
        14,
        15,
        16,
        14,
        15,
        16,
        11,
        23,
        24,
        12,
        25,
        26,
        13,
        27,
        28,
        14,
        17,
        18,
        15,
        19,
        20,
        16,
        21,
        22
      },
      order {
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
          24,
          25,
          26,
          27,
          28
        },
        conformers {
          {
            x {
              { 64525, 10, -4 },
              { 5135, 10, -3 },
              { 0, 10, 0 },
              { 5135, 10, -3 },
              { 6001, 10, -3 },
              { 866, 10, -3 },
              { 6001, 10, -3 },
              { 77331, 10, -4 },
              { 25981, 10, -4 },
              { 77331, 10, -4 },
              { 68671, 10, -4 },
              { 1732, 10, -3 },
              { 68671, 10, -4 },
              { 6001, 10, -3 },
              { 866, 10, -3 },
              { 6001, 10, -3 },
              { 72656, 10, -4 },
              { 64685, 10, -4 },
              { 21306, 10, -4 },
              { 13335, 10, -4 },
              { 72656, 10, -4 },
              { 64685, 10, -4 },
              { 827, 10, -2 },
              { 77331, 10, -4 },
              { 3135, 10, -3 },
              { 25981, 10, -4 },
              { 827, 10, -2 },
              { 77331, 10, -4 }
            },
            y {
              { 0, 10, 0 },
              { 4, 10, 0 },
              { 47375, 10, -4 },
              { 7975, 10, -3 },
              { 25, 10, -1 },
              { 32375, 10, -4 },
              { 6475, 10, -3 },
              { 35, 10, -1 },
              { 42375, 10, -4 },
              { 7475, 10, -3 },
              { 4, 10, 0 },
              { 47375, 10, -4 },
              { 7975, 10, -3 },
              { 35, 10, -1 },
              { 42375, 10, -4 },
              { 7475, 10, -3 },
              { 4475, 10, -3 },
              { 4475, 10, -3 },
              { 52124, 10, -4 },
              { 52124, 10, -4 },
              { 84499, 10, -4 },
              { 84499, 10, -4 },
              { 381, 10, -2 },
              { 288, 10, -2 },
              { 45475, 10, -4 },
              { 36175, 10, -4 },
              { 7785, 10, -3 },
              { 6855, 10, -3 }
            }
          }
        }
      }
    },
    charge -3,
    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 { 374, 10, -1 }
      },
      {
        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 9
      },
      {
        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 3
      },
      {
        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 '00000371C06338000000100000000000000000000000000000000000
00000000000000000000001E00100000000000C180040008004000000800009008000000000000
000000808000000200000000000000000000000000000000000000000000000000000000000000
000000000000000000'H
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/3C2H5NO2.Al/c3*3-1-2(4)5;/h3*1,3H2,(H,4,5);/p-3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "VBASKOIIBZSXOZ-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 "249.0541485"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C6H12AlN3O6-3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "249.16"
      },
      {
        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-])N.C(C(=O)[O-])N.C(C(=O)[O-])N.[Al]"
      },
      {
        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-])N.C(C(=O)[O-])N.C(C(=O)[O-])N.[Al]"
      },
      {
        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 { 198, 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 "249.0541485"
      }
    },
    count {
      heavy-atom 16,
      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 4,
      tautomers 1
    }
  }
}