PC-Compounds ::= {
  {
    id {
      id cid 1028
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        13,
        15
      },
      aid2 {
        11,
        24,
        14,
        25,
        14,
        15,
        16,
        26,
        16,
        8,
        9,
        10,
        14,
        15,
        17,
        18,
        12,
        19,
        13,
        20,
        12,
        13,
        21,
        22,
        23,
        16
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 531, 10, -2 },
              { 681, 10, -2 },
              { 531, 10, -2 },
              { 331, 10, -2 },
              { 231, 10, -2 },
              { 381, 10, -2 },
              { 531, 10, -2 },
              { 481, 10, -2 },
              { 6176, 10, -3 },
              { 4444, 10, -3 },
              { 531, 10, -2 },
              { 6176, 10, -3 },
              { 4444, 10, -3 },
              { 581, 10, -2 },
              { 381, 10, -2 },
              { 331, 10, -2 },
              { 53926, 10, -4 },
              { 47023, 10, -4 },
              { 6713, 10, -3 },
              { 3907, 10, -3 },
              { 58469, 10, -4 },
              { 6713, 10, -3 },
              { 3907, 10, -3 },
              { 47731, 10, -4 },
              { 712, 10, -2 },
              { 2, 10, 0 }
            },
            y {
              { -2644, 10, -3 },
              { 1222, 10, -3 },
              { 2088, 10, -3 },
              { 356, 10, -3 },
              { 2088, 10, -3 },
              { 2954, 10, -3 },
              { 356, 10, -3 },
              { 1222, 10, -3 },
              { -144, 10, -3 },
              { -144, 10, -3 },
              { -1644, 10, -3 },
              { -1144, 10, -3 },
              { -1144, 10, -3 },
              { 1222, 10, -3 },
              { 1222, 10, -3 },
              { 2088, 10, -3 },
              { 1434, 10, -3 },
              { 18326, 10, -4 },
              { 166, 10, -3 },
              { 166, 10, -3 },
              { -1954, 10, -3 },
              { -1454, 10, -3 },
              { -1454, 10, -3 },
              { -2954, 10, -3 },
              { 17589, 10, -4 },
              { 2625, 10, -3 }
            }
          }
        }
      }
    },
    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 { 378, 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 6
      },
      {
        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 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 '00000371C07038000000000000000000000000000000000000002000
00000000000000000000001A00000800000E14A080020008000002008800A0D208020000002000
0008080140000800141200010000500004C0000810028B26000D00000000000000000000000000
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 "1-(2-carboxy-2-oxo-ethyl)-4-hydroxy-cyclohexa-2,5-diene-1-
carboxylic acid"
      },
      {
        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 "1-(2-carboxy-2-oxoethyl)-4-hydroxy-1-cyclohexa-2,5-dieneca
rboxylic acid"
      },
      {
        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 "1-(2-carboxy-2-oxoethyl)-4-hydroxycyclohexa-2,5-diene-1-ca
rboxylic acid"
      },
      {
        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 "1-(2-carboxy-2-oxoethyl)-4-hydroxycyclohexa-2,5-diene-1-ca
rboxylic acid"
      },
      {
        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 "4-oxidanyl-1-[3-oxidanyl-2,3-bis(oxidanylidene)propyl]cycl
ohexa-2,5-diene-1-carboxylic acid"
      },
      {
        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 "1-(2-carboxy-2-keto-ethyl)-4-hydroxy-cyclohexa-2,5-diene-1
-carboxylic acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C10H10O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)1
4/h1-4,6,11H,5H2,(H,13,14)(H,15,16)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "FPWMCUPFBRFMLH-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { -5, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "226.04773803"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C10H10O6"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "226.18"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CC(C=CC1O)(CC(=O)C(=O)O)C(=O)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CC(C=CC1O)(CC(=O)C(=O)O)C(=O)O"
      },
      {
        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 { 112, 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 "226.04773803"
      }
    },
    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 1,
      tautomers -1
    }
  }
}