PC-Compound ::= {
  id {
    id cid 70702461
  },
  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
    },
    element {
      br,
      s,
      s,
      o,
      o,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      2,
      3,
      3,
      4,
      4,
      5,
      6,
      6,
      6,
      7,
      7,
      8,
      9,
      10,
      11,
      12,
      14,
      14,
      14,
      15,
      15,
      15
    },
    aid2 {
      11,
      8,
      10,
      7,
      12,
      13,
      14,
      13,
      9,
      17,
      18,
      8,
      9,
      11,
      10,
      13,
      12,
      16,
      15,
      19,
      20,
      21,
      22,
      23
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      double,
      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
      },
      conformers {
        {
          x {
            { 77957, 10, -4 },
            { 55878, 10, -4 },
            { 74851, 10, -4 },
            { 35, 10, -1 },
            { 35, 10, -1 },
            { 52788, 10, -4 },
            { 65388, 10, -4 },
            { 65388, 10, -4 },
            { 55878, 10, -4 },
            { 5, 10, 0 },
            { 74851, 10, -4 },
            { 80687, 10, -4 },
            { 4, 10, 0 },
            { 25, 10, -1 },
            { 2, 10, 0 },
            { 86887, 10, -4 },
            { 56936, 10, -4 },
            { 46723, 10, -4 },
            { 26077, 10, -4 },
            { 19174, 10, -4 },
            { 14631, 10, -4 },
            { 169, 10, -2 },
            { 25369, 10, -4 }
          },
          y {
            { -1988, 10, -3 },
            { -10418, 10, -4 },
            { 5719, 10, -4 },
            { -10988, 10, -4 },
            { 6332, 10, -4 },
            { 15273, 10, -4 },
            { 2672, 10, -4 },
            { -7328, 10, -4 },
            { 5762, 10, -4 },
            { -2328, 10, -4 },
            { -10375, 10, -4 },
            { -2328, 10, -4 },
            { -2328, 10, -4 },
            { -10988, 10, -4 },
            { -19648, 10, -4 },
            { -2328, 10, -4 },
            { 1988, 10, -3 },
            { 16562, 10, -4 },
            { -4882, 10, -4 },
            { -8868, 10, -4 },
            { -16548, 10, -4 },
            { -25018, 10, -4 },
            { -22748, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              2,
              2,
              3,
              3,
              7,
              7,
              8,
              9,
              11
            },
            aid2 {
              8,
              10,
              7,
              12,
              8,
              9,
              11,
              10,
              12
            }
          }
        }
      }
    }
  },
  charge 0,
  props {
    {
      urn {
        label "Compound",
        name "Canonicalized",
        datatype uint,
        release "2012.11.26"
      },
      value ival 1
    },
    {
      urn {
        label "Compound Complexity",
        datatype double,
        implementation "E_COMPLEXITY",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value fval { 267, 10, 0 }
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Acceptor",
        datatype uint,
        implementation "E_NHACCEPTORS",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value ival 5
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Donor",
        datatype uint,
        implementation "E_NHDONORS",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value ival 1
    },
    {
      urn {
        label "Count",
        name "Rotatable Bond",
        datatype uint,
        implementation "E_NROTBONDS",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value ival 3
    },
    {
      urn {
        label "Fingerprint",
        name "SubStructure Keys",
        datatype fingerprint,
        parameters "extended 2",
        implementation "E_SCREEN",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value binary '00000371C0723000601000000000000000000000000122400000000000
00000012000001F800001E0450000001A808A5D002A2C9804004088C0004D24800830080240814
008815004CE808263AA0B49982318466C00128EB5798C820800000000000000000000000000000
0000000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "ethyl 6-amino-3-bromo-thieno[3,2-b]thiophene-5-carboxylate"
    },
    {
      urn {
        label "IUPAC Name",
        name "CAS-like Style",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "6-amino-3-bromo-5-thieno[3,2-b]thiophenecarboxylic acid
 ethyl ester"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "ethyl 6-amino-3-bromothieno[3,2-b]thiophene-5-carboxylate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "ethyl
 6-azanyl-3-bromanyl-thieno[3,2-b]thiophene-5-carboxylate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "6-amino-3-bromo-thieno[3,2-b]thiophene-5-carboxylic acid
 ethyl ester"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "InChI=1S/C9H8BrNO2S2/c1-2-13-9(12)8-5(11)7-6(15-8)4(10)3-14-
7/h3H,2,11H2,1H3"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "APBNKXPFTDRRDV-UHFFFAOYSA-N"
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 304917983, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value sval "C9H8BrNO2S2"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 30619932, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "CCOC(=O)C1=C(C2=C(S1)C(=CS2)Br)N"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "CCOC(=O)C1=C(C2=C(S1)C(=CS2)Br)N"
    },
    {
      urn {
        label "Topological",
        name "Polar Surface Area",
        datatype double,
        implementation "E_TPSA",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value fval { 109, 10, 0 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 304917983, 10, -6 }
    }
  },
  count {
    heavy-atom 15,
    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 3
  }
}