PC-Compound ::= {
  id {
    id cid 54691579
  },
  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,
      s,
      o,
      o,
      o,
      n,
      n,
      n,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      3,
      4,
      4,
      5,
      6,
      7,
      7,
      7,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      11,
      11,
      13,
      15,
      15,
      17,
      17,
      17,
      20,
      20,
      21,
      22,
      22,
      22
    },
    aid2 {
      11,
      14,
      14,
      17,
      19,
      21,
      13,
      32,
      16,
      18,
      12,
      16,
      23,
      12,
      14,
      18,
      19,
      27,
      19,
      20,
      12,
      13,
      15,
      16,
      24,
      18,
      25,
      26,
      21,
      22,
      28,
      29,
      30,
      31
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      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
      },
      conformers {
        {
          x {
            { 55443, 10, -4 },
            { 71279, 10, -4 },
            { 107157, 10, -4 },
            { 3732, 10, -3 },
            { 2, 10, 0 },
            { 91279, 10, -4 },
            { 3732, 10, -3 },
            { 55443, 10, -4 },
            { 91279, 10, -4 },
            { 107157, 10, -4 },
            { 45981, 10, -4 },
            { 45981, 10, -4 },
            { 3732, 10, -3 },
            { 61279, 10, -4 },
            { 2866, 10, -3 },
            { 2866, 10, -3 },
            { 76279, 10, -4 },
            { 86279, 10, -4 },
            { 101279, 10, -4 },
            { 116667, 10, -4 },
            { 116667, 10, -4 },
            { 124758, 10, -4 },
            { 3732, 10, -3 },
            { 23291, 10, -4 },
            { 70453, 10, -4 },
            { 77356, 10, -4 },
            { 88179, 10, -4 },
            { 121683, 10, -4 },
            { 121113, 10, -4 },
            { 129774, 10, -4 },
            { 128402, 10, -4 },
            { 31951, 10, -4 }
          },
          y {
            { 10596, 10, -4 },
            { 2549, 10, -4 },
            { -6681, 10, -4 },
            { 22549, 10, -4 },
            { -7451, 10, -4 },
            { 2549, 10, -4 },
            { -7451, 10, -4 },
            { -5498, 10, -4 },
            { -14771, 10, -4 },
            { -22862, 10, -4 },
            { 7549, 10, -4 },
            { -2451, 10, -4 },
            { 12549, 10, -4 },
            { 2549, 10, -4 },
            { 7549, 10, -4 },
            { -2451, 10, -4 },
            { -6111, 10, -4 },
            { -6111, 10, -4 },
            { -14771, 10, -4 },
            { -19771, 10, -4 },
            { -9771, 10, -4 },
            { -25649, 10, -4 },
            { -13651, 10, -4 },
            { 10649, 10, -4 },
            { -8232, 10, -4 },
            { -12217, 10, -4 },
            { -20141, 10, -4 },
            { -6127, 10, -4 },
            { -30665, 10, -4 },
            { -29293, 10, -4 },
            { -20633, 10, -4 },
            { 25649, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              1,
              1,
              3,
              3,
              7,
              7,
              8,
              8,
              10,
              10,
              11,
              11,
              13,
              15,
              20
            },
            aid2 {
              11,
              14,
              19,
              21,
              12,
              16,
              12,
              14,
              19,
              20,
              12,
              13,
              15,
              16,
              21
            }
          }
        }
      }
    }
  },
  charge 0,
  props {
    {
      urn {
        label "Compound",
        name "Canonicalized",
        datatype uint,
        release "2011.12.21"
      },
      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 { 504, 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 8
    },
    {
      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 3
    },
    {
      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 4
    },
    {
      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 '00000371C073B000600000000000000000000000000162C00000200000
00000000004001E000001E0410080000080C85D600A3B112C81208AC012772740082F1A9612A39
019814306848880400E009000440000A1502C89126000000000000000000000000000000000000
0000000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "2-[(7-hydroxy-5-oxo-4H-thiazolo[4,5-b]pyridin-2-yl)sulfanyl]
-N-(4-methylthiazol-2-yl)acetamide"
    },
    {
      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 "2-[(7-hydroxy-5-oxo-4H-thiazolo[4,5-b]pyridin-2-yl)thio]-N-(
4-methyl-2-thiazolyl)acetamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "2-[(7-hydroxy-5-oxo-4H-[1,3]thiazolo[4,5-b]pyridin-2-yl)sulf
anyl]-N-(4-methyl-1,3-thiazol-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-methyl-1,3-thiazol-2-yl)-2-[(7-oxidanyl-5-oxidanylidene
-4H-[1,3]thiazolo[4,5-b]pyridin-2-yl)sulfanyl]ethanamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "2-[(7-hydroxy-5-keto-4H-thiazolo[4,5-b]pyridin-2-yl)thio]-N-
(4-methylthiazol-2-yl)acetamide"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.05.21"
      },
      value sval "InChI=1S/C12H10N4O3S3/c1-5-3-20-11(13-5)15-8(19)4-21-12-16-1
0-9(22-12)6(17)2-7(18)14-10/h2-3H,4H2,1H3,(H,13,15,19)(H2,14,17,18)"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.05.21"
      },
      value sval "BAJPSYWIBVYNFB-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 { 16, 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 { 353991503, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value sval "C12H10N4O3S3"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 3544278, 10, -4 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "CC1=CSC(=N1)NC(=O)CSC2=NC3=C(S2)C(=CC(=O)N3)O"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "CC1=CSC(=N1)NC(=O)CSC2=NC3=C(S2)C(=CC(=O)N3)O"
    },
    {
      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 { 186, 10, 0 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 353991503, 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 45
  }
}