PC-Compound ::= {
  id {
    id cid 57812776
  },
  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
    },
    element {
      s,
      s,
      o,
      o,
      o,
      o,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      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,
      14,
      14,
      14
    },
    aid2 {
      8,
      10,
      11,
      14,
      12,
      21,
      13,
      25,
      12,
      13,
      8,
      9,
      16,
      11,
      12,
      10,
      13,
      15,
      17,
      18,
      19,
      20,
      22,
      23,
      24
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 8,
      above 1,
      top 7,
      bottom 11,
      below 12,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 9,
      above 7,
      top 10,
      bottom 13,
      below 15,
      parity clockwise,
      type tetrahedral
    }
  },
  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
      },
      conformers {
        {
          x {
            { 55929, 10, -4 },
            { 70609, 10, -4 },
            { 74842, 10, -4 },
            { 25896, 10, -4 },
            { 60829, 10, -4 },
            { 31249, 10, -4 },
            { 50929, 10, -4 },
            { 59019, 10, -4 },
            { 42839, 10, -4 },
            { 45929, 10, -4 },
            { 6853, 10, -3 },
            { 64897, 10, -4 },
            { 33328, 10, -4 },
            { 80119, 10, -4 },
            { 41869, 10, -4 },
            { 50929, 10, -4 },
            { 46577, 10, -4 },
            { 39864, 10, -4 },
            { 69392, 10, -4 },
            { 74726, 10, -4 },
            { 78486, 10, -4 },
            { 82035, 10, -4 },
            { 86016, 10, -4 },
            { 78203, 10, -4 },
            { 2, 10, 0 }
          },
          y {
            { 10143, 10, -4 },
            { 13504, 10, -4 },
            { -6413, 10, -4 },
            { 4233, 10, -4 },
            { -16594, 10, -4 },
            { -1224, 10, -3 },
            { -5246, 10, -4 },
            { 632, 10, -4 },
            { 632, 10, -4 },
            { 10143, 10, -4 },
            { 3722, 10, -4 },
            { -7458, 10, -4 },
            { -2458, 10, -4 },
            { 16594, 10, -4 },
            { -5492, 10, -4 },
            { -11446, 10, -4 },
            { 16308, 10, -4 },
            { 11432, 10, -4 },
            { -2418, 10, -4 },
            { 3506, 10, -4 },
            { -11429, 10, -4 },
            { 10697, 10, -4 },
            { 1851, 10, -3 },
            { 2249, 10, -3 },
            { 2317, 10, -4 }
          },
          style {
            annotation {
              wavy,
              wedge-down
            },
            aid1 {
              8,
              9
            },
            aid2 {
              11,
              13
            }
          }
        }
      }
    }
  },
  charge 0,
  props {
    {
      urn {
        label "Compound",
        name "Canonicalized",
        datatype uint,
        release "2012.05.21"
      },
      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 { 26, 10, 1 }
    },
    {
      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 7
    },
    {
      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 '00000371C0623800600000000000000000000000000160000000000000
000000000000000000001E04100800000828C5C004820802C00208080000900800000000400010
000081880000020000200020004000001000B00000000000000000000000000000000000000000
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 "(4R)-2-(methylsulfanylmethyl)thiazolidine-2,4-dicarboxylic
 acid"
    },
    {
      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 "(4R)-2-[(methylthio)methyl]thiazolidine-2,4-dicarboxylic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "(4R)-2-(methylsulfanylmethyl)-1,3-thiazolidine-2,4-dicarboxy
lic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "(4R)-2-(methylsulfanylmethyl)-1,3-thiazolidine-2,4-dicarboxy
lic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "(4R)-2-[(methylthio)methyl]thiazolidine-2,4-dicarboxylic acid"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.05.21"
      },
      value sval "InChI=1S/C7H11NO4S2/c1-13-3-7(6(11)12)8-4(2-14-7)5(9)10/h4,8
H,2-3H2,1H3,(H,9,10)(H,11,12)/t4-,7?/m0/s1"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.05.21"
      },
      value sval "CMHXBTNKUUDDTP-LRYVRFSDSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.05.21"
      },
      value fval { -22, 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 { 23701295, 10, -5 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value sval "C7H11NO4S2"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 23729654, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "CSCC1(NC(CS1)C(=O)O)C(=O)O"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "CSCC1(N[C@@H](CS1)C(=O)O)C(=O)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 { 137, 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 { 23701295, 10, -5 }
    }
  },
  count {
    heavy-atom 14,
    atom-chiral 2,
    atom-chiral-def 1,
    atom-chiral-undef 1,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 1
  }
}