PC-Compounds ::= {
  {
    id {
      id cid 10315050
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        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,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        20
      },
      aid2 {
        15,
        27,
        16,
        28,
        19,
        29,
        20,
        30,
        21,
        31,
        22,
        32,
        23,
        33,
        24,
        34,
        23,
        24,
        12,
        13,
        15,
        14,
        16,
        17,
        23,
        18,
        24,
        19,
        20,
        21,
        25,
        22,
        26,
        21,
        22
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double
      }
    },
    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
        },
        conformers {
          {
            x {
              { 65355, 10, -4 },
              { 65355, 10, -4 },
              { 65355, 10, -4 },
              { 65355, 10, -4 },
              { 48034, 10, -4 },
              { 48034, 10, -4 },
              { 26106, 10, -4 },
              { 26105, 10, -4 },
              { 23098, 10, -4 },
              { 23098, 10, -4 },
              { 48034, 10, -4 },
              { 48034, 10, -4 },
              { 39374, 10, -4 },
              { 39374, 10, -4 },
              { 56695, 10, -4 },
              { 56695, 10, -4 },
              { 39374, 10, -4 },
              { 39374, 10, -4 },
              { 56695, 10, -4 },
              { 56695, 10, -4 },
              { 48034, 10, -4 },
              { 48034, 10, -4 },
              { 29526, 10, -4 },
              { 29526, 10, -4 },
              { 34005, 10, -4 },
              { 34005, 10, -4 },
              { 70724, 10, -4 },
              { 70724, 10, -4 },
              { 65355, 10, -4 },
              { 65355, 10, -4 },
              { 42665, 10, -4 },
              { 42665, 10, -4 },
              { 2, 10, 0 },
              { 2, 10, 0 }
            },
            y {
              { 5, 10, -1 },
              { -5, 10, -1 },
              { 25, 10, -1 },
              { -25, 10, -1 },
              { 35, 10, -1 },
              { -35, 10, -1 },
              { 21134, 10, -4 },
              { -21133, 10, -4 },
              { 4076, 10, -4 },
              { -4076, 10, -4 },
              { 5, 10, -1 },
              { -5, 10, -1 },
              { 1, 10, 0 },
              { -1, 10, 0 },
              { 1, 10, 0 },
              { -1, 10, 0 },
              { 2, 10, 0 },
              { -2, 10, 0 },
              { 2, 10, 0 },
              { -2, 10, 0 },
              { 25, 10, -1 },
              { -25, 10, -1 },
              { 11737, 10, -4 },
              { -11736, 10, -4 },
              { 231, 10, -2 },
              { -231, 10, -2 },
              { 81, 10, -2 },
              { -81, 10, -2 },
              { 312, 10, -2 },
              { -312, 10, -2 },
              { 381, 10, -2 },
              { -381, 10, -2 },
              { 22211, 10, -4 },
              { -2221, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                11,
                11,
                12,
                12,
                13,
                14,
                15,
                16,
                17,
                18,
                19,
                20
              },
              aid2 {
                13,
                15,
                14,
                16,
                17,
                18,
                19,
                20,
                21,
                22,
                21,
                22
              }
            }
          }
        }
      }
    },
    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 { 452, 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 8
      },
      {
        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 3
      },
      {
        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 '00000371C0703C000000000000000000000000000000000000003060
00000000000000014000001A00000800000C04809800300E80000200880220D208000200002420
000088010688C809273282141280710125C015099987CAECF4CEA0000108001840004000021000
308000000000000000'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 "2-(6-carboxy-2,3,4-trihydroxy-phenyl)-3,4,5-trihydroxy-ben
zoic 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 "2-(6-carboxy-2,3,4-trihydroxyphenyl)-3,4,5-trihydroxybenzo
ic 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 "2-(6-carboxy-2,3,4-trihydroxyphenyl)-3,4,5-trihydroxybenzo
ic 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 "2-(6-carboxy-2,3,4-trihydroxyphenyl)-3,4,5-trihydroxybenzo
ic 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 "2-[6-carboxy-2,3,4-tris(oxidanyl)phenyl]-3,4,5-tris(oxidan
yl)benzoic 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 "2-(6-carboxy-2,3,4-trihydroxy-phenyl)-3,4,5-trihydroxy-ben
zoic 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/C14H10O10/c15-5-1-3(13(21)22)7(11(19)9(5)17)8-4(1
4(23)24)2-6(16)10(18)12(8)20/h1-2,15-20H,(H,21,22)(H,23,24)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "MFTSECOLKFLUSD-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 "338.02739651"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C14H10O10"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "338.22"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=C(C(=C(C(=C1O)O)O)C2=C(C(=C(C=C2C(=O)O)O)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=C(C(=C(C(=C1O)O)O)C2=C(C(=C(C=C2C(=O)O)O)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 { 196, 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 "338.02739651"
      }
    },
    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 1,
      tautomers -1
    }
  }
}