PC-Compound ::= {
  id {
    id cid 2822509
  },
  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
    },
    element {
      cl,
      s,
      s,
      o,
      o,
      o,
      o,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      2,
      2,
      2,
      3,
      3,
      6,
      6,
      7,
      8,
      8,
      8,
      9,
      10,
      10,
      11,
      12,
      12,
      13,
      13,
      14,
      14,
      15,
      16,
      17,
      17,
      17,
      19,
      19,
      19
    },
    aid2 {
      15,
      4,
      5,
      9,
      11,
      12,
      17,
      18,
      19,
      18,
      9,
      10,
      13,
      14,
      11,
      12,
      20,
      21,
      22,
      15,
      23,
      16,
      24,
      16,
      25,
      18,
      26,
      27,
      28,
      29,
      30
    },
    order {
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      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
      },
      conformers {
        {
          x {
            { 2, 10, 0 },
            { 55443, 10, -4 },
            { 68335, 10, -4 },
            { 63543, 10, -4 },
            { 52369, 10, -4 },
            { 84333, 10, -4 },
            { 87905, 10, -4 },
            { 45981, 10, -4 },
            { 45981, 10, -4 },
            { 55443, 10, -4 },
            { 61279, 10, -4 },
            { 5855, 10, -3 },
            { 3732, 10, -3 },
            { 3732, 10, -3 },
            { 2866, 10, -3 },
            { 2866, 10, -3 },
            { 71441, 10, -4 },
            { 81226, 10, -4 },
            { 94118, 10, -4 },
            { 67479, 10, -4 },
            { 52411, 10, -4 },
            { 58344, 10, -4 },
            { 3732, 10, -3 },
            { 3732, 10, -3 },
            { 23291, 10, -4 },
            { 65303, 10, -4 },
            { 71236, 10, -4 },
            { 9284, 10, -3 },
            { 100185, 10, -4 },
            { 95397, 10, -4 }
          },
          y {
            { 2593, 10, -4 },
            { 2064, 10, -3 },
            { -7022, 10, -4 },
            { 26504, 10, -4 },
            { 30156, 10, -4 },
            { -28094, 10, -4 },
            { -11146, 10, -4 },
            { 7593, 10, -4 },
            { 17593, 10, -4 },
            { 4546, 10, -4 },
            { 12593, 10, -4 },
            { -4959, 10, -4 },
            { 2593, 10, -4 },
            { 22593, 10, -4 },
            { 7593, 10, -4 },
            { 17593, 10, -4 },
            { -16527, 10, -4 },
            { -18589, 10, -4 },
            { -30156, 10, -4 },
            { 12593, 10, -4 },
            { -5833, 10, -4 },
            { -11156, 10, -4 },
            { -3607, 10, -4 },
            { 28793, 10, -4 },
            { 20693, 10, -4 },
            { -174, 10, -2 },
            { -22723, 10, -4 },
            { -36223, 10, -4 },
            { -31435, 10, -4 },
            { -2409, 10, -3 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              8,
              8,
              9,
              13,
              14,
              15
            },
            aid2 {
              9,
              13,
              14,
              15,
              16,
              16
            }
          }
        }
      }
    }
  },
  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 { 48, 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 5
    },
    {
      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 5
    },
    {
      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 '00000371C0703800640000000000000000000000000100000000300000
000000000040010000001A06000000000C0284D822B2098000040A880220D20870420000200D10
088818000288082022A113108020002080002888070080800E0002002000040000000400400008
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 "methyl
 2-[(5-chloro-1,1-dioxo-benzothiophen-3-yl)methylsulfanyl]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-[(5-chloro-1,1-dioxo-1-benzothiophen-3-yl)methylthio]aceti
c 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-[(5-chloro-1,1-dioxo-1-benzothiophen-3-yl)methylsulfanyl]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-[[5-chloranyl-1,1-bis(oxidanylidene)-1-benzothiophen-3-yl]methylsulfanyl]et
hanoate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "2-[(5-chloro-1,1-diketo-benzothiophen-3-yl)methylthio]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/C12H11ClO4S2/c1-17-12(14)6-18-5-8-7-19(15,16)11-3-2
-9(13)4-10(8)11/h2-4,7H,5-6H2,1H3"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.02.08"
      },
      value sval "USRILYABVRATFO-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 { 18, 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 { 317978729, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value sval "C12H11ClO4S2"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 31879634, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "COC(=O)CSCC1=CS(=O)(=O)C2=C1C=C(C=C2)Cl"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "COC(=O)CSCC1=CS(=O)(=O)C2=C1C=C(C=C2)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 { 941, 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 { 317978729, 10, -6 }
    }
  },
  count {
    heavy-atom 19,
    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
  }
}