PC-Compounds ::= {
  {
    id {
      id cid 70582807
    },
    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,
        na,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      radical {
        {
          aid 2,
          type doublet
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        3,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        15,
        15,
        15
      },
      aid2 {
        3,
        4,
        8,
        25,
        6,
        7,
        9,
        8,
        10,
        11,
        15,
        12,
        14,
        16,
        13,
        17,
        13,
        18,
        14,
        19,
        20,
        21,
        22,
        23,
        24
      },
      order {
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        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 {
              { 39376, 10, -4 },
              { 0, 10, 0 },
              { 30716, 10, -4 },
              { 48037, 10, -4 },
              { 48037, 10, -4 },
              { 48037, 10, -4 },
              { 56976, 10, -4 },
              { 39376, 10, -4 },
              { 39376, 10, -4 },
              { 56976, 10, -4 },
              { 66037, 10, -4 },
              { 30716, 10, -4 },
              { 66037, 10, -4 },
              { 30716, 10, -4 },
              { 56861, 10, -4 },
              { 39376, 10, -4 },
              { 56904, 10, -4 },
              { 71394, 10, -4 },
              { 25347, 10, -4 },
              { 71394, 10, -4 },
              { 25347, 10, -4 },
              { 6306, 10, -3 },
              { 56789, 10, -4 },
              { 50661, 10, -4 },
              { 30716, 10, -4 }
            },
            y {
              { 112, 10, -2 },
              { 26338, 10, -4 },
              { 62, 10, -2 },
              { 62, 10, -2 },
              { 362, 10, -2 },
              { 262, 10, -2 },
              { 41547, 10, -4 },
              { 212, 10, -2 },
              { 412, 10, -2 },
              { 20853, 10, -4 },
              { 36408, 10, -4 },
              { 262, 10, -2 },
              { 25992, 10, -4 },
              { 362, 10, -2 },
              { 51546, 10, -4 },
              { 474, 10, -2 },
              { 14654, 10, -4 },
              { 39529, 10, -4 },
              { 231, 10, -2 },
              { 22871, 10, -4 },
              { 393, 10, -2 },
              { 51618, 10, -4 },
              { 57745, 10, -4 },
              { 51474, 10, -4 },
              { 0, 10, 0 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                5,
                5,
                5,
                6,
                6,
                7,
                8,
                9,
                10,
                11,
                12
              },
              aid2 {
                6,
                7,
                9,
                8,
                10,
                11,
                12,
                14,
                13,
                13,
                14
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2012.11.26"
        },
        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 { 229, 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 3
      },
      {
        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 1
      },
      {
        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 1
      },
      {
        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 '00000371C07030204000000000000000000000000000000000003060
00000000000000C15000001804000800000C008058003201C00000828002204200604200402000
000888180000880820228011108020002080000888070080C00E80000280001400000000050000
280000000000000000'H
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C11H10O2S.Na/c1-8-4-2-6-10-9(8)5-3-7-11(10)14(12)
13;/h2-7H,1H3,(H,12,13);"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "VSFMFRLVHYDVII-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "229.02992001"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C11H10NaO2S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "229.25"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC1=C2C=CC=C(C2=CC=C1)S(=O)O.[Na]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC1=C2C=CC=C(C2=CC=C1)S(=O)O.[Na]"
      },
      {
        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 { 565, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "229.02992001"
      }
    },
    count {
      heavy-atom 15,
      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
    }
  }
}