PC-Compounds ::= {
  {
    id {
      id cid 53442782
    },
    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 {
        ca,
        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
      },
      charge {
        {
          aid 1,
          value 2
        },
        {
          aid 6,
          value -1
        },
        {
          aid 7,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        2,
        2,
        3,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15
      },
      aid2 {
        16,
        30,
        17,
        31,
        16,
        17,
        18,
        19,
        18,
        19,
        12,
        26,
        27,
        13,
        28,
        29,
        14,
        16,
        20,
        15,
        17,
        21,
        18,
        22,
        23,
        19,
        24,
        25
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        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 20,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 11,
        top 15,
        bottom 17,
        below 21,
        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
        },
        conformers {
          {
            x {
              { 77331, 10, -4 },
              { 25369, 10, -4 },
              { 129292, 10, -4 },
              { 3403, 10, -3 },
              { 120632, 10, -4 },
              { 68671, 10, -4 },
              { 85991, 10, -4 },
              { 6001, 10, -3 },
              { 94651, 10, -4 },
              { 4269, 10, -3 },
              { 111972, 10, -4 },
              { 4269, 10, -3 },
              { 111972, 10, -4 },
              { 5135, 10, -3 },
              { 103312, 10, -4 },
              { 3403, 10, -3 },
              { 120632, 10, -4 },
              { 6001, 10, -3 },
              { 94651, 10, -4 },
              { 48059, 10, -4 },
              { 106603, 10, -4 },
              { 55335, 10, -4 },
              { 47365, 10, -4 },
              { 107297, 10, -4 },
              { 99326, 10, -4 },
              { 48059, 10, -4 },
              { 3732, 10, -3 },
              { 117341, 10, -4 },
              { 106603, 10, -4 },
              { 2, 10, 0 },
              { 134662, 10, -4 }
            },
            y {
              { -95, 10, -3 },
              { -95, 10, -3 },
              { -95, 10, -3 },
              { 1405, 10, -3 },
              { 1405, 10, -3 },
              { 405, 10, -3 },
              { 405, 10, -3 },
              { -1095, 10, -3 },
              { -1095, 10, -3 },
              { -1095, 10, -3 },
              { -1095, 10, -3 },
              { -95, 10, -3 },
              { -95, 10, -3 },
              { 405, 10, -3 },
              { 405, 10, -3 },
              { 405, 10, -3 },
              { 405, 10, -3 },
              { -95, 10, -3 },
              { -95, 10, -3 },
              { -405, 10, -3 },
              { -405, 10, -3 },
              { 8799, 10, -4 },
              { 8799, 10, -4 },
              { 8799, 10, -4 },
              { 8799, 10, -4 },
              { -1405, 10, -3 },
              { -1405, 10, -3 },
              { -1405, 10, -3 },
              { -1405, 10, -3 },
              { 215, 10, -3 },
              { 215, 10, -3 }
            },
            style {
              annotation {
                wavy,
                wavy
              },
              aid1 {
                12,
                13
              },
              aid2 {
                10,
                11
              }
            }
          }
        }
      }
    },
    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 { 127, 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 4
      },
      {
        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 4
      },
      {
        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 '00000371C0733C000000080000000000000000000000000000000000
00000000000000000000001E00100800000828C180040008004002000800009008000000000000
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 "calcium;3-amino-4-hydroxy-4-oxo-butanoate"
      },
      {
        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 "calcium;3-amino-4-hydroxy-4-oxobutanoate"
      },
      {
        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 "calcium;3-amino-4-hydroxy-4-oxobutanoate"
      },
      {
        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 "calcium;3-amino-4-hydroxy-4-oxobutanoate"
      },
      {
        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 "calcium;3-azanyl-4-oxidanyl-4-oxidanylidene-butanoate"
      },
      {
        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 "calcium;3-amino-4-hydroxy-4-keto-butyrate"
      },
      {
        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.Ca/c2*5-2(4(8)9)1-3(6)7;/h2*2H,1,5H2,(H,
6,7)(H,8,9);/q;;+2/p-2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "VAFAEQCKZBKRLZ-UHFFFAOYSA-L"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "304.0219562"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C8H12CaN2O8"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "304.27"
      },
      {
        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(C(=O)O)N)C(=O)[O-].C(C(C(=O)O)N)C(=O)[O-].[Ca+2]"
      },
      {
        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(C(=O)O)N)C(=O)[O-].C(C(C(=O)O)N)C(=O)[O-].[Ca+2]"
      },
      {
        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 { 207, 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 "304.0219562"
      }
    },
    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 3,
      tautomers 1
    }
  }
}