PC-Compound ::= {
  id {
    id cid 44370452
  },
  atoms {
    aid {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13,
      14,
      15,
      16,
      17,
      18,
      19,
      20,
      21
    },
    element {
      s,
      o,
      o,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      4,
      4,
      4,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      8,
      8,
      8,
      10,
      10,
      10
    },
    aid2 {
      5,
      7,
      9,
      21,
      9,
      5,
      6,
      15,
      8,
      11,
      7,
      9,
      12,
      13,
      14,
      10,
      16,
      17,
      18,
      19,
      20
    },
    order {
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 5,
      above 1,
      top 4,
      bottom 8,
      below 11,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 6,
      above 4,
      top 7,
      bottom 9,
      below 12,
      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
      },
      conformers {
        {
          x {
            { 40032, 10, -4 },
            { 70064, 10, -4 },
            { 64712, 10, -4 },
            { 45032, 10, -4 },
            { 36942, 10, -4 },
            { 53122, 10, -4 },
            { 50032, 10, -4 },
            { 27431, 10, -4 },
            { 62633, 10, -4 },
            { 2, 10, 0 },
            { 30932, 10, -4 },
            { 54092, 10, -4 },
            { 56097, 10, -4 },
            { 49384, 10, -4 },
            { 45032, 10, -4 },
            { 22546, 10, -4 },
            { 30342, 10, -4 },
            { 24149, 10, -4 },
            { 15392, 10, -4 },
            { 15851, 10, -4 },
            { 75961, 10, -4 }
          },
          y {
            { 11191, 10, -4 },
            { 5282, 10, -4 },
            { -11191, 10, -4 },
            { -4197, 10, -4 },
            { 1681, 10, -4 },
            { 1681, 10, -4 },
            { 11191, 10, -4 },
            { -141, 10, -3 },
            { -141, 10, -3 },
            { 5282, 10, -4 },
            { 7691, 10, -4 },
            { -4443, 10, -4 },
            { 1248, 10, -3 },
            { 17357, 10, -4 },
            { -10397, 10, -4 },
            { -5227, 10, -4 },
            { -6884, 10, -4 },
            { 9889, 10, -4 },
            { 943, 10, -3 },
            { 674, 10, -4 },
            { 3366, 10, -4 }
          },
          style {
            annotation {
              wavy,
              wedge-up
            },
            aid1 {
              5,
              6
            },
            aid2 {
              11,
              9
            }
          }
        }
      }
    }
  },
  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 "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value fval { 14, 10, 1 }
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Acceptor",
        datatype uint,
        implementation "E_NHACCEPTORS",
        version "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value ival 4
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Donor",
        datatype uint,
        implementation "E_NHDONORS",
        version "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value ival 2
    },
    {
      urn {
        label "Count",
        name "Rotatable Bond",
        datatype uint,
        implementation "E_NROTBONDS",
        version "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value ival 2
    },
    {
      urn {
        label "Fingerprint",
        name "SubStructure Keys",
        datatype fingerprint,
        parameters "extended 2",
        implementation "E_SCREEN",
        version "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value binary '00000371C0623000400000000000000000000000000160000000000000
000000000000000000001E04100800000828C5C004820802C00208080000900800000000400010
000081880000020000200020044000001000B00000000000000000000000000000000000000000
0000000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "(4R)-2-ethylthiazolidine-4-carboxylic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "CAS-like Style",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "(4R)-2-ethyl-4-thiazolidinecarboxylic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "(4R)-2-ethyl-1,3-thiazolidine-4-carboxylic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "(4R)-2-ethyl-1,3-thiazolidine-4-carboxylic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "(4R)-2-ethylthiazolidine-4-carboxylic acid"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.02.08"
      },
      value sval "InChI=1S/C6H11NO2S/c1-2-5-7-4(3-10-5)6(8)9/h4-5,7H,2-3H2,1H3
,(H,8,9)/t4-,5?/m0/s1"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.02.08"
      },
      value sval "RSZVGLFPGDKTDK-ROLXFIACSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.02.08"
      },
      value fval { -14, 10, -1 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 16105105, 10, -5 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value sval "C6H11NO2S"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 16122204, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "CCC1NC(CS1)C(=O)O"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "CCC1N[C@@H](CS1)C(=O)O"
    },
    {
      urn {
        label "Topological",
        name "Polar Surface Area",
        datatype double,
        implementation "E_TPSA",
        version "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value fval { 746, 10, -1 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 16105105, 10, -5 }
    }
  },
  count {
    heavy-atom 10,
    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
  }
}