PC-Compounds ::= {
  {
    id {
      id cid 70700120
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        10,
        10,
        11,
        12,
        12,
        12,
        13,
        13,
        13
      },
      aid2 {
        2,
        3,
        4,
        6,
        23,
        24,
        25,
        7,
        10,
        9,
        12,
        9,
        11,
        13,
        14,
        11,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22
      },
      order {
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        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
        },
        conformers {
          {
            x {
              { 53429, 10, -4 },
              { 53429, 10, -4 },
              { 63429, 10, -4 },
              { 43429, 10, -4 },
              { 5369, 10, -4 },
              { 53429, 10, -4 },
              { 44768, 10, -4 },
              { 53429, 10, -4 },
              { 44768, 10, -4 },
              { 62089, 10, -4 },
              { 62089, 10, -4 },
              { 36108, 10, -4 },
              { 53429, 10, -4 },
              { 39399, 10, -4 },
              { 67458, 10, -4 },
              { 67458, 10, -4 },
              { 39208, 10, -4 },
              { 30739, 10, -4 },
              { 33008, 10, -4 },
              { 47229, 10, -4 },
              { 53429, 10, -4 },
              { 59629, 10, -4 },
              { 58798, 10, -4 },
              { 10739, 10, -4 },
              { 0, 10, 0 }
            },
            y {
              { 462, 10, -2 },
              { 562, 10, -2 },
              { 462, 10, -2 },
              { 462, 10, -2 },
              { 2715, 10, -3 },
              { 362, 10, -2 },
              { 312, 10, -2 },
              { 162, 10, -2 },
              { 212, 10, -2 },
              { 312, 10, -2 },
              { 212, 10, -2 },
              { 362, 10, -2 },
              { 62, 10, -2 },
              { 181, 10, -2 },
              { 343, 10, -2 },
              { 181, 10, -2 },
              { 41569, 10, -4 },
              { 393, 10, -2 },
              { 30831, 10, -4 },
              { 62, 10, -2 },
              { 0, 10, 0 },
              { 62, 10, -2 },
              { 593, 10, -2 },
              { 3025, 10, -3 },
              { 3025, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                6,
                6,
                7,
                8,
                8,
                10
              },
              aid2 {
                7,
                10,
                9,
                9,
                11,
                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 { 24, 10, 1 }
      },
      {
        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 4
      },
      {
        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 2
      },
      {
        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 1
      },
      {
        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 '00000371C07038004000000000000000000000000000000000003000
00000000000000010000001804000800000C008058003201800000828002204200704200402000
000888180000880820228011108020002080000888070080400E10000200000400002000040000
080000000000000000'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 "2,4-dimethylbenzenesulfonic acid;hydrate"
      },
      {
        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 "2,4-dimethylbenzenesulfonic acid;hydrate"
      },
      {
        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 "2,4-dimethylbenzenesulfonic acid;hydrate"
      },
      {
        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 "2,4-dimethylbenzenesulfonic acid;hydrate"
      },
      {
        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 "2,4-dimethylbenzenesulfonic acid;hydrate"
      },
      {
        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 "2,4-dimethylbesylic acid;hydrate"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C8H10O3S.H2O/c1-6-3-4-8(7(2)5-6)12(9,10)11;/h3-5H
,1-2H3,(H,9,10,11);1H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "HDUCBEFDSITHBU-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 "204.04563003"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C8H12O4S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "204.25"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=CC(=C(C=C1)S(=O)(=O)O)C.O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=CC(=C(C=C1)S(=O)(=O)O)C.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 { 638, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "204.04563003"
      }
    },
    count {
      heavy-atom 13,
      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
    }
  }
}