PC-Compound ::= {
  id {
    id cid 61145987
  },
  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,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      3,
      4,
      5,
      5,
      5,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      12,
      12,
      12
    },
    aid2 {
      6,
      8,
      10,
      12,
      11,
      22,
      11,
      6,
      7,
      15,
      9,
      13,
      8,
      11,
      14,
      16,
      17,
      10,
      18,
      19,
      20,
      21,
      23,
      24,
      25
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 6,
      above 1,
      top 5,
      bottom 9,
      below 13,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 7,
      above 5,
      top 8,
      bottom 11,
      below 14,
      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 {
            { 56974, 10, -4 },
            { 27431, 10, -4 },
            { 87006, 10, -4 },
            { 81654, 10, -4 },
            { 61974, 10, -4 },
            { 53884, 10, -4 },
            { 70064, 10, -4 },
            { 66974, 10, -4 },
            { 44374, 10, -4 },
            { 36942, 10, -4 },
            { 79575, 10, -4 },
            { 2, 10, 0 },
            { 495, 10, -2 },
            { 71034, 10, -4 },
            { 61974, 10, -4 },
            { 73039, 10, -4 },
            { 66326, 10, -4 },
            { 39488, 10, -4 },
            { 47284, 10, -4 },
            { 41828, 10, -4 },
            { 34031, 10, -4 },
            { 92903, 10, -4 },
            { 24149, 10, -4 },
            { 15392, 10, -4 },
            { 15851, 10, -4 }
          },
          y {
            { 11191, 10, -4 },
            { 2192, 10, -4 },
            { 5282, 10, -4 },
            { -11191, 10, -4 },
            { -4197, 10, -4 },
            { 1681, 10, -4 },
            { 1681, 10, -4 },
            { 11191, 10, -4 },
            { -141, 10, -3 },
            { 5282, 10, -4 },
            { -141, 10, -3 },
            { 8883, 10, -4 },
            { 6065, 10, -4 },
            { -4443, 10, -4 },
            { -10397, 10, -4 },
            { 1248, 10, -3 },
            { 17357, 10, -4 },
            { -5227, 10, -4 },
            { -6884, 10, -4 },
            { 9099, 10, -4 },
            { 10756, 10, -4 },
            { 3366, 10, -4 },
            { 1349, 10, -3 },
            { 13031, 10, -4 },
            { 4275, 10, -4 }
          },
          style {
            annotation {
              wavy,
              wedge-up
            },
            aid1 {
              6,
              7
            },
            aid2 {
              9,
              11
            }
          }
        }
      }
    }
  },
  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 { 166, 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 5
    },
    {
      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 2
    },
    {
      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 '00000371C0623000600000000000000000000000000160000000000000
000000000000000000001E04100800000828C5C004820802C00208080000900800000000400010
000081880000020000200020044000001000B00000000000000000000000000000000000000000
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-(2-methylsulfanylethyl)thiazolidine-4-carboxylic 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-[2-(methylthio)ethyl]-4-thiazolidinecarboxylic 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-(2-methylsulfanylethyl)-1,3-thiazolidine-4-carboxylic
 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-(2-methylsulfanylethyl)-1,3-thiazolidine-4-carboxylic
 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-[2-(methylthio)ethyl]thiazolidine-4-carboxylic 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/C7H13NO2S2/c1-11-3-2-6-8-5(4-12-6)7(9)10/h5-6,8H,2-
4H2,1H3,(H,9,10)/t5-,6?/m0/s1"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.05.21"
      },
      value sval "HNYDDPYIPQVLDL-ZBHICJROSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.05.21"
      },
      value fval { -13, 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 { 207038771, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value sval "C7H13NO2S2"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 20731362, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "CSCCC1NC(CS1)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 "CSCCC1N[C@@H](CS1)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 { 999, 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 { 207038771, 10, -6 }
    }
  },
  count {
    heavy-atom 12,
    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
  }
}