PC-Compounds ::= {
  {
    id {
      id cid 61080
    },
    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,
        36,
        37,
        38,
        39
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        5,
        6,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        16,
        16,
        16,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        23,
        24
      },
      aid2 {
        10,
        29,
        13,
        30,
        13,
        14,
        33,
        15,
        34,
        14,
        15,
        18,
        39,
        17,
        24,
        11,
        12,
        13,
        14,
        25,
        26,
        15,
        27,
        28,
        17,
        19,
        20,
        18,
        21,
        22,
        31,
        23,
        32,
        22,
        35,
        36,
        24,
        37,
        38
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        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,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39
        },
        conformers {
          {
            x {
              { 28024, 10, -4 },
              { 40344, 10, -4 },
              { 31684, 10, -4 },
              { 5703, 10, -4 },
              { 3024, 10, -4 },
              { 23024, 10, -4 },
              { 3024, 10, -4 },
              { 1403, 10, -3 },
              { 31629, 10, -4 },
              { 23024, 10, -4 },
              { 14363, 10, -4 },
              { 18024, 10, -4 },
              { 31684, 10, -4 },
              { 14363, 10, -4 },
              { 8024, 10, -4 },
              { 2269, 10, -3 },
              { 2269, 10, -3 },
              { 1403, 10, -3 },
              { 1403, 10, -3 },
              { 31629, 10, -4 },
              { 5369, 10, -4 },
              { 5369, 10, -4 },
              { 4069, 10, -3 },
              { 4069, 10, -3 },
              { 12243, 10, -4 },
              { 8258, 10, -4 },
              { 2385, 10, -3 },
              { 16947, 10, -4 },
              { 24924, 10, -4 },
              { 45714, 10, -4 },
              { 1403, 10, -3 },
              { 31558, 10, -4 },
              { 334, 10, -4 },
              { 6124, 10, -4 },
              { 0, 10, 0 },
              { 0, 10, 0 },
              { 46047, 10, -4 },
              { 46047, 10, -4 },
              { 866, 10, -3 }
            },
            y {
              { 1134, 10, -3 },
              { 2, 10, 0 },
              { 35, 10, -1 },
              { 0, 10, 0 },
              { 3732, 10, -3 },
              { 0, 10, 0 },
              { 2, 10, 0 },
              { 65963, 10, -4 },
              { 75617, 10, -4 },
              { 2, 10, 0 },
              { 15, 10, -1 },
              { 2866, 10, -3 },
              { 25, 10, -1 },
              { 5, 10, -1 },
              { 2866, 10, -3 },
              { 90963, 10, -4 },
              { 80963, 10, -4 },
              { 75963, 10, -4 },
              { 95963, 10, -4 },
              { 9631, 10, -3 },
              { 80963, 10, -4 },
              { 90963, 10, -4 },
              { 91172, 10, -4 },
              { 80755, 10, -4 },
              { 20826, 10, -4 },
              { 13923, 10, -4 },
              { 30781, 10, -4 },
              { 34766, 10, -4 },
              { 597, 10, -3 },
              { 231, 10, -2 },
              { 102163, 10, -4 },
              { 10251, 10, -3 },
              { 31, 10, -2 },
              { 4269, 10, -3 },
              { 77863, 10, -4 },
              { 94063, 10, -4 },
              { 94292, 10, -4 },
              { 77634, 10, -4 },
              { 62863, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                9,
                9,
                16,
                16,
                16,
                17,
                18,
                19,
                20,
                21,
                23
              },
              aid2 {
                17,
                24,
                17,
                19,
                20,
                18,
                21,
                22,
                23,
                22,
                24
              }
            }
          }
        }
      }
    },
    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 { 365, 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 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 5
      },
      {
        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 5
      },
      {
        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 '00000371C0723C000000000000000000000000000000000000003C40
00000000000000B1F000001E00000800000C4CC19E043CCEF2081200A80334F74C068280203162
2008D8217F6C980B26F6D2919384700865E011D9D807DBE6B00E00000100000210000000020000
042000000000000000'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 "citric acid;quinolin-8-ol"
      },
      {
        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-hydroxypropane-1,2,3-tricarboxylic acid;8-quinolinol"
      },
      {
        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-hydroxypropane-1,2,3-tricarboxylic acid;quinolin-8-ol"
      },
      {
        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-hydroxypropane-1,2,3-tricarboxylic acid;quinolin-8-ol"
      },
      {
        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-oxidanylpropane-1,2,3-tricarboxylic acid;quinolin-8-ol"
      },
      {
        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 "citric acid;oxine"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C9H7NO.C6H8O7/c11-8-5-1-3-7-4-2-6-10-9(7)8;7-3(8)
1-6(13,5(11)12)2-4(9)10/h1-6,11H;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "GTOQWWQKBBZILU-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "337.07976644"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C15H15NO8"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "337.28"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CC2=C(C(=C1)O)N=CC=C2.C(C(=O)O)C(CC(=O)O)(C(=O)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=CC2=C(C(=C1)O)N=CC=C2.C(C(=O)O)C(CC(=O)O)(C(=O)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 { 165, 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 "337.07976644"
      }
    },
    count {
      heavy-atom 24,
      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 2,
      tautomers -1
    }
  }
}