PC-Compound ::= {
  id {
    id cid 4472502
  },
  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
    },
    element {
      s,
      o,
      o,
      o,
      o,
      o,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      3,
      4,
      5,
      5,
      6,
      7,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      10,
      10,
      11,
      11,
      11,
      12,
      12,
      12,
      13,
      13,
      13,
      15,
      15
    },
    aid2 {
      8,
      10,
      14,
      29,
      15,
      30,
      14,
      16,
      31,
      16,
      9,
      10,
      19,
      9,
      12,
      13,
      14,
      17,
      11,
      18,
      15,
      16,
      20,
      21,
      22,
      23,
      24,
      25,
      26,
      27,
      28
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 9,
      above 7,
      top 8,
      bottom 14,
      below 17,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 10,
      above 1,
      top 7,
      bottom 11,
      below 18,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 11,
      above 10,
      top 15,
      bottom 16,
      below 20,
      parity any,
      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,
        26,
        27,
        28,
        29,
        30,
        31
      },
      conformers {
        {
          x {
            { 5415, 10, -3 },
            { 7883, 10, -3 },
            { 2996, 10, -3 },
            { 84182, 10, -4 },
            { 24608, 10, -4 },
            { 36197, 10, -4 },
            { 5915, 10, -3 },
            { 6415, 10, -3 },
            { 6724, 10, -3 },
            { 5106, 10, -3 },
            { 4155, 10, -3 },
            { 6415, 10, -3 },
            { 73661, 10, -4 },
            { 76751, 10, -4 },
            { 3947, 10, -3 },
            { 34118, 10, -4 },
            { 6821, 10, -3 },
            { 5009, 10, -3 },
            { 5915, 10, -3 },
            { 46157, 10, -4 },
            { 7035, 10, -3 },
            { 6415, 10, -3 },
            { 5795, 10, -3 },
            { 75577, 10, -4 },
            { 79557, 10, -4 },
            { 71745, 10, -4 },
            { 40333, 10, -4 },
            { 45667, 10, -4 },
            { 84727, 10, -4 },
            { 28671, 10, -4 },
            { 2, 10, 0 }
          },
          y {
            { 10768, 10, -4 },
            { -11614, 10, -4 },
            { -14704, 10, -4 },
            { 4859, 10, -4 },
            { 1769, 10, -4 },
            { 1464, 10, -3 },
            { -462, 10, -3 },
            { 10768, 10, -4 },
            { 1258, 10, -4 },
            { 1258, 10, -4 },
            { -1832, 10, -4 },
            { 20768, 10, -4 },
            { 13859, 10, -4 },
            { -1832, 10, -4 },
            { -11614, 10, -4 },
            { 4859, 10, -4 },
            { -4866, 10, -4 },
            { -4866, 10, -4 },
            { -1082, 10, -3 },
            { -5981, 10, -4 },
            { 20768, 10, -4 },
            { 26968, 10, -4 },
            { 20768, 10, -4 },
            { 7962, 10, -4 },
            { 15774, 10, -4 },
            { 19755, 10, -4 },
            { -17753, 10, -4 },
            { -1183, 10, -3 },
            { -1353, 10, -3 },
            { -20768, 10, -4 },
            { 5917, 10, -4 }
          },
          style {
            annotation {
              wavy,
              wavy,
              wavy
            },
            aid1 {
              9,
              10,
              11
            },
            aid2 {
              14,
              1,
              15
            }
          }
        }
      }
    }
  },
  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 { 306, 10, 0 }
    },
    {
      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 7
    },
    {
      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 4
    },
    {
      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 4
    },
    {
      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 '00000371C0723800400000000000000000000000000160000000000000
000000000000000000001E04100800000D28E5C006820802C00208080000900800000000400010
00008188000002101C200020044000073000B00000000000080000000000000000000000000000
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 "2-(1-carboxy-2-hydroxy-ethyl)-5,5-dimethyl-thiazolidine-4-ca
rboxylic 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 "2-(1-carboxy-2-hydroxyethyl)-5,5-dimethyl-4-thiazolidinecarb
oxylic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "2-(1-carboxy-2-hydroxyethyl)-5,5-dimethyl-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 "2-[1,3-bis(oxidanyl)-1-oxidanylidene-propan-2-yl]-5,5-dimeth
yl-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 "2-(1-carboxy-2-hydroxy-ethyl)-5,5-dimethyl-thiazolidine-4-ca
rboxylic 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/C9H15NO5S/c1-9(2)5(8(14)15)10-6(16-9)4(3-11)7(12)13
/h4-6,10-11H,3H2,1-2H3,(H,12,13)(H,14,15)"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.02.08"
      },
      value sval "NVIIKEPLEZSMNU-UHFFFAOYSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.02.08"
      },
      value fval { -28, 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 { 249067094, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value sval "C9H15NO5S"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 2492841, 10, -4 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "CC1(C(NC(S1)C(CO)C(=O)O)C(=O)O)C"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "CC1(C(NC(S1)C(CO)C(=O)O)C(=O)O)C"
    },
    {
      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 { 132, 10, 0 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 249067094, 10, -6 }
    }
  },
  count {
    heavy-atom 16,
    atom-chiral 3,
    atom-chiral-def 0,
    atom-chiral-undef 3,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 1
  }
}