PC-Compound ::= {
  id {
    id cid 5094796
  },
  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,
      36
    },
    element {
      s,
      s,
      o,
      o,
      o,
      o,
      o,
      n,
      n,
      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,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      1,
      1,
      2,
      2,
      5,
      5,
      6,
      7,
      8,
      8,
      8,
      9,
      9,
      10,
      10,
      11,
      12,
      12,
      13,
      14,
      14,
      16,
      16,
      16,
      17,
      18,
      18,
      18,
      20,
      21,
      21,
      21,
      22,
      22,
      22
    },
    aid2 {
      3,
      4,
      12,
      18,
      11,
      15,
      19,
      22,
      19,
      20,
      10,
      15,
      16,
      15,
      20,
      11,
      14,
      13,
      13,
      17,
      23,
      17,
      24,
      19,
      25,
      26,
      27,
      28,
      29,
      30,
      21,
      31,
      32,
      33,
      34,
      35,
      36
    },
    order {
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      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,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36
      },
      conformers {
        {
          x {
            { 2866, 10, -3 },
            { 64103, 10, -4 },
            { 2366, 10, -3 },
            { 3366, 10, -3 },
            { 80102, 10, -4 },
            { 83673, 10, -4 },
            { 79939, 10, -4 },
            { 64103, 10, -4 },
            { 79939, 10, -4 },
            { 54641, 10, -4 },
            { 54641, 10, -4 },
            { 3732, 10, -3 },
            { 45981, 10, -4 },
            { 45981, 10, -4 },
            { 69939, 10, -4 },
            { 6721, 10, -3 },
            { 3732, 10, -3 },
            { 2, 10, 0 },
            { 76995, 10, -4 },
            { 84939, 10, -4 },
            { 94939, 10, -4 },
            { 89887, 10, -4 },
            { 45981, 10, -4 },
            { 45981, 10, -4 },
            { 67004, 10, -4 },
            { 61072, 10, -4 },
            { 31951, 10, -4 },
            { 169, 10, -2 },
            { 14631, 10, -4 },
            { 231, 10, -2 },
            { 94939, 10, -4 },
            { 101139, 10, -4 },
            { 94939, 10, -4 },
            { 91165, 10, -4 },
            { 95953, 10, -4 },
            { 88608, 10, -4 }
          },
          y {
            { -16261, 10, -4 },
            { -14308, 10, -4 },
            { -7601, 10, -4 },
            { -24921, 10, -4 },
            { 22859, 10, -4 },
            { 5911, 10, -4 },
            { -23581, 10, -4 },
            { 1786, 10, -4 },
            { -6261, 10, -4 },
            { -1261, 10, -4 },
            { -11261, 10, -4 },
            { -11261, 10, -4 },
            { -16261, 10, -4 },
            { 3739, 10, -4 },
            { -6261, 10, -4 },
            { 11292, 10, -4 },
            { -1261, 10, -4 },
            { -21261, 10, -4 },
            { 13354, 10, -4 },
            { -14921, 10, -4 },
            { -14921, 10, -4 },
            { 24921, 10, -4 },
            { -22461, 10, -4 },
            { 9939, 10, -4 },
            { 17488, 10, -4 },
            { 12165, 10, -4 },
            { 1839, 10, -4 },
            { -15892, 10, -4 },
            { -24361, 10, -4 },
            { -2663, 10, -3 },
            { -21121, 10, -4 },
            { -14921, 10, -4 },
            { -8721, 10, -4 },
            { 18854, 10, -4 },
            { 262, 10, -2 },
            { 30988, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              2,
              2,
              8,
              8,
              10,
              10,
              11,
              12,
              12,
              14
            },
            aid2 {
              11,
              15,
              10,
              15,
              11,
              14,
              13,
              13,
              17,
              17
            }
          }
        }
      }
    }
  },
  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 "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value fval { 596, 10, 0 }
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Acceptor",
        datatype uint,
        implementation "E_NHACCEPTORS",
        version "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value ival 6
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Donor",
        datatype uint,
        implementation "E_NHDONORS",
        version "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value ival 0
    },
    {
      urn {
        label "Count",
        name "Rotatable Bond",
        datatype uint,
        implementation "E_NROTBONDS",
        version "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value ival 4
    },
    {
      urn {
        label "Fingerprint",
        name "SubStructure Keys",
        datatype fingerprint,
        parameters "extended 2",
        implementation "E_SCREEN",
        version "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value binary '00000371C0733800600000000000000000000000000160000000300000
000000000058010000001E04000000000808C1D006B3C98300040AA80025D27C70C21001610A10
09881C8864880A2022E099B1852008608000D8C807100000000004000040000100000800008000
0200000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "methyl
 2-(2-acetylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl)acetate"
    },
    {
      urn {
        label "IUPAC Name",
        name "CAS-like Style",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "2-(2-acetylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl)acet
ic acid methyl ester"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "methyl
 2-(2-acetylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl)acetate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "methyl
 2-(2-ethanoylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl)ethanoate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "2-(2-acetylimino-6-mesyl-1,3-benzothiazol-3-yl)acetic acid
 methyl ester"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.02.08"
      },
      value sval "InChI=1S/C13H14N2O5S2/c1-8(16)14-13-15(7-12(17)20-2)10-5-4-9
(22(3,18)19)6-11(10)21-13/h4-6H,7H2,1-3H3"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.02.08"
      },
      value sval "MZHVFQPAHQPRPE-UHFFFAOYSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.02.08"
      },
      value fval { 11, 10, -1 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 342034414, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value sval "C13H14N2O5S2"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 34239066, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "CC(=O)N=C1N(C2=C(S1)C=C(C=C2)S(=O)(=O)C)CC(=O)OC"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "CC(=O)N=C1N(C2=C(S1)C=C(C=C2)S(=O)(=O)C)CC(=O)OC"
    },
    {
      urn {
        label "Topological",
        name "Polar Surface Area",
        datatype double,
        implementation "E_TPSA",
        version "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value fval { 127, 10, 0 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 342034414, 10, -6 }
    }
  },
  count {
    heavy-atom 22,
    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
  }
}