PC-Compounds ::= {
  {
    id {
      id cid 10198484
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21
      },
      element {
        cl,
        s,
        na,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      radical {
        {
          aid 3,
          type doublet
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        2,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        13,
        13,
        13
      },
      aid2 {
        6,
        4,
        5,
        6,
        7,
        21,
        9,
        10,
        11,
        12,
        13,
        11,
        14,
        12,
        15,
        16,
        17,
        18,
        19,
        20
      },
      order {
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 4769, 10, -3 },
              { 3903, 10, -3 },
              { 0, 10, 0 },
              { 4903, 10, -3 },
              { 2903, 10, -3 },
              { 3903, 10, -3 },
              { 3903, 10, -3 },
              { 3903, 10, -3 },
              { 30369, 10, -4 },
              { 4769, 10, -3 },
              { 30369, 10, -4 },
              { 4769, 10, -3 },
              { 3903, 10, -3 },
              { 25, 10, -1 },
              { 53059, 10, -4 },
              { 25, 10, -1 },
              { 53059, 10, -4 },
              { 3283, 10, -3 },
              { 3903, 10, -3 },
              { 4523, 10, -3 },
              { 3366, 10, -3 }
            },
            y {
              { 612, 10, -2 },
              { 462, 10, -2 },
              { 281, 10, -2 },
              { 462, 10, -2 },
              { 462, 10, -2 },
              { 562, 10, -2 },
              { 362, 10, -2 },
              { 162, 10, -2 },
              { 312, 10, -2 },
              { 312, 10, -2 },
              { 212, 10, -2 },
              { 212, 10, -2 },
              { 62, 10, -2 },
              { 343, 10, -2 },
              { 343, 10, -2 },
              { 181, 10, -2 },
              { 181, 10, -2 },
              { 62, 10, -2 },
              { 0, 10, 0 },
              { 62, 10, -2 },
              { 593, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                7,
                7,
                8,
                8,
                9,
                10
              },
              aid2 {
                9,
                10,
                11,
                12,
                11,
                12
              }
            }
          }
        }
      }
    },
    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 { 226, 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 3
      },
      {
        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 1
      },
      {
        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 2
      },
      {
        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 '00000371C06230204400000000000000000000000000000000003000
00000000000000010000001804106000000C008058003201800000028002204200704200102000
000888180000880820228011108020002080000888070080000E10000000000000002000000000
000000000000000000'H
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C7H8ClNO2S.Na/c1-6-2-4-7(5-3-6)12(10,11)9-8;/h2-5
,9H,1H3;"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "SJUGPXBWZCQTKM-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 "227.9861966"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C7H8ClNNaO2S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "228.65"
      },
      {
        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)NCl.[Na]"
      },
      {
        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)NCl.[Na]"
      },
      {
        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 { 546, 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 "227.9861966"
      }
    },
    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
    }
  }
}