PC-Compound ::= {
  id {
    id cid 132875
  },
  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,
      o,
      o,
      n,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      2,
      3,
      3,
      4,
      5,
      5,
      6,
      6,
      7,
      7,
      7,
      8,
      9,
      9,
      11,
      11,
      13,
      13,
      14,
      14,
      15
    },
    aid2 {
      10,
      8,
      9,
      12,
      16,
      16,
      6,
      12,
      16,
      21,
      8,
      10,
      11,
      13,
      10,
      12,
      14,
      17,
      15,
      18,
      15,
      19,
      20
    },
    order {
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      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 {
            { 49889, 10, -4 },
            { 46783, 10, -4 },
            { 68497, 10, -4 },
            { 86097, 10, -4 },
            { 68497, 10, -4 },
            { 78007, 10, -4 },
            { 3732, 10, -3 },
            { 3732, 10, -3 },
            { 52619, 10, -4 },
            { 46783, 10, -4 },
            { 2866, 10, -3 },
            { 62619, 10, -4 },
            { 2866, 10, -3 },
            { 2, 10, 0 },
            { 2, 10, 0 },
            { 78007, 10, -4 },
            { 2866, 10, -3 },
            { 2866, 10, -3 },
            { 14631, 10, -4 },
            { 14631, 10, -4 },
            { 83023, 10, -4 }
          },
          y {
            { 14215, 10, -4 },
            { -11385, 10, -4 },
            { -11428, 10, -4 },
            { -14215, 10, -4 },
            { 4753, 10, -4 },
            { 1663, 10, -4 },
            { 1663, 10, -4 },
            { -8337, 10, -4 },
            { -3337, 10, -4 },
            { 471, 10, -3 },
            { 6663, 10, -4 },
            { -3337, 10, -4 },
            { -13337, 10, -4 },
            { 1663, 10, -4 },
            { -8337, 10, -4 },
            { -8337, 10, -4 },
            { 12863, 10, -4 },
            { -19537, 10, -4 },
            { 4763, 10, -4 },
            { -11437, 10, -4 },
            { 5307, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              2,
              2,
              3,
              3,
              5,
              5,
              6,
              7,
              7,
              7,
              8,
              9,
              11,
              13,
              14
            },
            aid2 {
              8,
              9,
              12,
              16,
              6,
              12,
              16,
              8,
              10,
              11,
              13,
              10,
              14,
              15,
              15
            }
          }
        }
      }
    }
  },
  charge 0,
  props {
    {
      urn {
        label "Compound",
        name "Canonicalized",
        datatype uint,
        release "2010.01.29"
      },
      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 { 35, 10, 1 }
    },
    {
      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 4
    },
    {
      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 1
    },
    {
      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 1
    },
    {
      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 '0000037180733000440000000000000000000000000122000000300000
00000000004801F000001E06180000000C0281D8203009C0620408AC0220621800130080200C10
4A8818200A99082622A1331888300024C80128A80780C0A00E0000000000040000000000000008
0000000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "5-(3-chlorobenzothiophen-2-yl)-3H-1,3,4-oxadiazol-2-one"
    },
    {
      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 "5-(3-chloro-1-benzothiophen-2-yl)-3H-1,3,4-oxadiazol-2-one"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "5-(3-chloro-1-benzothiophen-2-yl)-3H-1,3,4-oxadiazol-2-one"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "5-(3-chloranyl-1-benzothiophen-2-yl)-3H-1,3,4-oxadiazol-2-one"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "5-(3-chlorobenzothiophen-2-yl)-3H-1,3,4-oxadiazol-2-one"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "nist.gov",
        release "2012.02.08"
      },
      value sval "InChI=1S/C10H5ClN2O2S/c11-7-5-3-1-2-4-6(5)16-8(7)9-12-13-10(
14)15-9/h1-4H,(H,13,14)"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "nist.gov",
        release "2012.02.08"
      },
      value sval "DDAPBGYGEUXJAC-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 { 34, 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 { 251976026, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value sval "C10H5ClN2O2S"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 2526769, 10, -4 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "C1=CC=C2C(=C1)C(=C(S2)C3=NNC(=O)O3)Cl"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "C1=CC=C2C(=C1)C(=C(S2)C3=NNC(=O)O3)Cl"
    },
    {
      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 { 789, 10, -1 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 251976026, 10, -6 }
    }
  },
  count {
    heavy-atom 16,
    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 2
  }
}