PC-Compounds ::= {
  {
    id {
      id cid 274127
    },
    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 {
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        c,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        19,
        19,
        21,
        21
      },
      aid2 {
        12,
        13,
        17,
        32,
        18,
        33,
        20,
        34,
        22,
        23,
        35,
        23,
        9,
        10,
        11,
        12,
        15,
        13,
        16,
        14,
        24,
        25,
        17,
        18,
        23,
        26,
        27,
        19,
        28,
        21,
        29,
        20,
        22,
        20,
        30,
        22,
        31
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 55301, 10, -4 },
              { 72785, 10, -4 },
              { 37817, 10, -4 },
              { 90602, 10, -4 },
              { 2, 10, 0 },
              { 37981, 10, -4 },
              { 55301, 10, -4 },
              { 55301, 10, -4 },
              { 63961, 10, -4 },
              { 46641, 10, -4 },
              { 55301, 10, -4 },
              { 63961, 10, -4 },
              { 46641, 10, -4 },
              { 46641, 10, -4 },
              { 72901, 10, -4 },
              { 37702, 10, -4 },
              { 72901, 10, -4 },
              { 37702, 10, -4 },
              { 81962, 10, -4 },
              { 81962, 10, -4 },
              { 28641, 10, -4 },
              { 28641, 10, -4 },
              { 46641, 10, -4 },
              { 57422, 10, -4 },
              { 61407, 10, -4 },
              { 4452, 10, -3 },
              { 40535, 10, -4 },
              { 72829, 10, -4 },
              { 37773, 10, -4 },
              { 87319, 10, -4 },
              { 23284, 10, -4 },
              { 78118, 10, -4 },
              { 32484, 10, -4 },
              { 95984, 10, -4 },
              { 37981, 10, -4 }
            },
            y {
              { 21346, 10, -4 },
              { 31692, 10, -4 },
              { 31692, 10, -4 },
              { 21588, 10, -4 },
              { 21588, 10, -4 },
              { -28654, 10, -4 },
              { -28654, 10, -4 },
              { 1346, 10, -4 },
              { 6346, 10, -4 },
              { 6346, 10, -4 },
              { -8654, 10, -4 },
              { 16346, 10, -4 },
              { 16346, 10, -4 },
              { -13654, 10, -4 },
              { 999, 10, -4 },
              { 999, 10, -4 },
              { 21693, 10, -4 },
              { 21693, 10, -4 },
              { 6138, 10, -4 },
              { 16554, 10, -4 },
              { 6138, 10, -4 },
              { 16554, 10, -4 },
              { -23654, 10, -4 },
              { -1448, 10, -3 },
              { -7577, 10, -4 },
              { -7828, 10, -4 },
              { -1473, 10, -3 },
              { -52, 10, -2 },
              { -52, 10, -2 },
              { 3017, 10, -4 },
              { 3017, 10, -4 },
              { 34854, 10, -4 },
              { 34854, 10, -4 },
              { 18508, 10, -4 },
              { -34854, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                8,
                8,
                9,
                9,
                10,
                12,
                13,
                15,
                16,
                17,
                18,
                19,
                21
              },
              aid2 {
                12,
                13,
                9,
                10,
                12,
                15,
                16,
                17,
                18,
                19,
                21,
                20,
                22,
                20,
                22
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2011.04.04"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 643, 10, 0 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 7
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 4
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 3
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value binary '00000371C07838000000000000000000000000000000000000003040
80000000000000810000001A00000800000C04809800300E800006008802A0D208020208002020
000888014688C80D273286301A827823A5C0150BB98788E8BC8E20000108000840004000021000
108000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "3-(3,4,5-trihydroxy-6-oxo-xanthen-9-yl)propanoic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "3-(3,4,5-trihydroxy-6-oxo-9-xanthenyl)propanoic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "3-(3,4,5-trihydroxy-6-oxoxanthen-9-yl)propanoic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "3-(3,4,5-trihydroxy-6-oxoxanthen-9-yl)propanoic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "3-[3,4,5-tris(oxidanyl)-6-oxidanylidene-xanthen-9-yl]propa
noic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "3-(3,4,5-trihydroxy-6-keto-xanthen-9-yl)propionic acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C16H12O7/c17-10-4-1-8-7(3-6-12(19)20)9-2-5-11(18)
14(22)16(9)23-15(8)13(10)21/h1-2,4-5,17,21-22H,3,6H2,(H,19,20)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "OCMFSQMNSIPSJS-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2019.06.18"
        },
        value fval { 6, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "316.05830272"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C16H12O7"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "316.26"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "C1=CC(=C(C2=C1C(=C3C=CC(=O)C(=C3O2)O)CCC(=O)O)O)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "C1=CC(=C(C2=C1C(=C3C=CC(=O)C(=C3O2)O)CCC(=O)O)O)O"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 124, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "316.05830272"
      }
    },
    count {
      heavy-atom 23,
      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
    }
  }
}