PC-Compound ::= {
  id {
    id cid 847035
  },
  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
    },
    element {
      s,
      s,
      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,
      2,
      2,
      3,
      4,
      4,
      5,
      5,
      5,
      6,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      9,
      10,
      13,
      14,
      14,
      14,
      15,
      16,
      16,
      17,
      17,
      18
    },
    aid2 {
      10,
      12,
      15,
      18,
      13,
      11,
      12,
      12,
      13,
      27,
      7,
      8,
      19,
      20,
      9,
      21,
      22,
      10,
      23,
      24,
      11,
      25,
      26,
      11,
      14,
      15,
      28,
      29,
      16,
      17,
      30,
      18,
      31,
      32
    },
    order {
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      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,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32
      },
      conformers {
        {
          x {
            { 46783, 10, -4 },
            { 78551, 10, -4 },
            { 62619, 10, -4 },
            { 46783, 10, -4 },
            { 62619, 10, -4 },
            { 2, 10, 0 },
            { 2, 10, 0 },
            { 2866, 10, -3 },
            { 2866, 10, -3 },
            { 3732, 10, -3 },
            { 3732, 10, -3 },
            { 52619, 10, -4 },
            { 67619, 10, -4 },
            { 77619, 10, -4 },
            { 82619, 10, -4 },
            { 92564, 10, -4 },
            { 94643, 10, -4 },
            { 85983, 10, -4 },
            { 13894, 10, -4 },
            { 1788, 10, -3 },
            { 1788, 10, -3 },
            { 13894, 10, -4 },
            { 24675, 10, -4 },
            { 32646, 10, -4 },
            { 32646, 10, -4 },
            { 24675, 10, -4 },
            { 65719, 10, -4 },
            { 83445, 10, -4 },
            { 76542, 10, -4 },
            { 96713, 10, -4 },
            { 100307, 10, -4 },
            { 85335, 10, -4 }
          },
          y {
            { 3526, 10, -4 },
            { -14882, 10, -4 },
            { -5747, 10, -4 },
            { 19621, 10, -4 },
            { 11574, 10, -4 },
            { 6574, 10, -4 },
            { 16574, 10, -4 },
            { 1574, 10, -4 },
            { 21574, 10, -4 },
            { 6574, 10, -4 },
            { 16574, 10, -4 },
            { 11574, 10, -4 },
            { 2913, 10, -4 },
            { 2913, 10, -4 },
            { -5747, 10, -4 },
            { -6792, 10, -4 },
            { -16574, 10, -4 },
            { -21574, 10, -4 },
            { 765, 10, -3 },
            { 748, 10, -4 },
            { 224, 10, -2 },
            { 15497, 10, -4 },
            { -3176, 10, -4 },
            { -3176, 10, -4 },
            { 26323, 10, -4 },
            { 26323, 10, -4 },
            { 16943, 10, -4 },
            { 5034, 10, -4 },
            { 9019, 10, -4 },
            { -2185, 10, -4 },
            { -19095, 10, -4 },
            { -2774, 10, -3 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              1,
              1,
              2,
              2,
              4,
              4,
              10,
              15,
              16,
              17
            },
            aid2 {
              10,
              12,
              15,
              18,
              11,
              12,
              11,
              16,
              17,
              18
            }
          }
        }
      }
    }
  },
  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 "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value fval { 313, 10, 0 }
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Acceptor",
        datatype uint,
        implementation "E_NHACCEPTORS",
        version "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value ival 4
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Donor",
        datatype uint,
        implementation "E_NHDONORS",
        version "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value ival 1
    },
    {
      urn {
        label "Count",
        name "Rotatable Bond",
        datatype uint,
        implementation "E_NROTBONDS",
        version "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value ival 3
    },
    {
      urn {
        label "Fingerprint",
        name "SubStructure Keys",
        datatype fingerprint,
        parameters "extended 2",
        implementation "E_SCREEN",
        version "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value binary '00000371C0732000600000000000000000000000000162400000300000
00000000005801E000001E0410000000080885D600B19192C81008AC012572740003F0A9610839
49981D304088882032E09D1184000028910268C827180800000000000000000000000000000000
0200000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(2-thienyl)ac
etamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "CAS-like Style",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-thiophen-2-yl
acetamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-thiophen-2-yl
acetamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-thiophen-2-yl
-ethanamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(2-thienyl)ac
etamide"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.05.21"
      },
      value sval "InChI=1S/C13H14N2OS2/c16-12(8-9-4-3-7-17-9)15-13-14-10-5-1-2
-6-11(10)18-13/h3-4,7H,1-2,5-6,8H2,(H,14,15,16)"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.05.21"
      },
      value sval "PYFYONWWATZIHY-UHFFFAOYSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.05.21"
      },
      value fval { 29, 10, -1 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 278054755, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value sval "C13H14N2OS2"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 27839306, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "C1CCC2=C(C1)N=C(S2)NC(=O)CC3=CC=CS3"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "C1CCC2=C(C1)N=C(S2)NC(=O)CC3=CC=CS3"
    },
    {
      urn {
        label "Topological",
        name "Polar Surface Area",
        datatype double,
        implementation "E_TPSA",
        version "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value fval { 985, 10, -1 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 278054755, 10, -6 }
    }
  },
  count {
    heavy-atom 18,
    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 5
  }
}