PC-Compound ::= {
  id {
    id cid 59459452
  },
  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
    },
    element {
      s,
      o,
      o,
      n,
      c,
      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,
      4,
      4,
      5,
      5,
      5,
      5,
      7,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      11,
      11,
      11,
      12,
      13,
      13,
      13
    },
    aid2 {
      6,
      10,
      14,
      29,
      14,
      6,
      12,
      6,
      7,
      8,
      9,
      15,
      16,
      23,
      17,
      18,
      19,
      20,
      21,
      22,
      11,
      12,
      13,
      24,
      25,
      26,
      14,
      27,
      28
    },
    order {
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      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
      },
      conformers {
        {
          x {
            { 67871, 10, -4 },
            { 25896, 10, -4 },
            { 31249, 10, -4 },
            { 72871, 10, -4 },
            { 85472, 10, -4 },
            { 75961, 10, -4 },
            { 94982, 10, -4 },
            { 88562, 10, -4 },
            { 82381, 10, -4 },
            { 59781, 10, -4 },
            { 5027, 10, -3 },
            { 62871, 10, -4 },
            { 42839, 10, -4 },
            { 33328, 10, -4 },
            { 93066, 10, -4 },
            { 100879, 10, -4 },
            { 94458, 10, -4 },
            { 90478, 10, -4 },
            { 82665, 10, -4 },
            { 76485, 10, -4 },
            { 80465, 10, -4 },
            { 88278, 10, -4 },
            { 96898, 10, -4 },
            { 45384, 10, -4 },
            { 53181, 10, -4 },
            { 59226, 10, -4 },
            { 47724, 10, -4 },
            { 39928, 10, -4 },
            { 2, 10, 0 }
          },
          y {
            { -4333, 10, -4 },
            { 8747, 10, -4 },
            { -7725, 10, -4 },
            { 11056, 10, -4 },
            { -1545, 10, -4 },
            { 1545, 10, -4 },
            { -4635, 10, -4 },
            { 7965, 10, -4 },
            { -11056, 10, -4 },
            { 1545, 10, -4 },
            { -1545, 10, -4 },
            { 11056, 10, -4 },
            { 5146, 10, -4 },
            { 2056, 10, -4 },
            { -10532, 10, -4 },
            { -6551, 10, -4 },
            { 605, 10, -3 },
            { 13862, 10, -4 },
            { 9881, 10, -4 },
            { -914, 10, -3 },
            { -16952, 10, -4 },
            { -12972, 10, -4 },
            { 1261, 10, -4 },
            { -5362, 10, -4 },
            { -7019, 10, -4 },
            { 16072, 10, -4 },
            { 8963, 10, -4 },
            { 1062, 10, -3 },
            { 6831, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              1,
              1,
              4,
              4,
              10
            },
            aid2 {
              6,
              10,
              6,
              12,
              12
            }
          }
        }
      }
    }
  },
  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 { 213, 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 4
    },
    {
      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 1
    },
    {
      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 '00000371C0723000400000000000000000000000000160000000000000
000000000000018000001E04000800000E00C1D2042E8912081208AC0010F74C0000F0A0710838
40500D284008002012609100844000048000E04000981102000000000000000000000000000000
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 "3-(2-tert-butylthiazol-5-yl)propanoic 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 "3-(2-tert-butyl-5-thiazolyl)propanoic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "3-(2-tert-butyl-1,3-thiazol-5-yl)propanoic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "3-(2-tert-butyl-1,3-thiazol-5-yl)propanoic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "3-(2-tert-butylthiazol-5-yl)propionic 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/C10H15NO2S/c1-10(2,3)9-11-6-7(14-9)4-5-8(12)13/h6H,
4-5H2,1-3H3,(H,12,13)"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.05.21"
      },
      value sval "PIGJGXZHYJLUPA-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 { 25, 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 { 21308235, 10, -5 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value sval "C10H15NO2S"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 2132966, 10, -4 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "CC(C)(C)C1=NC=C(S1)CCC(=O)O"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "CC(C)(C)C1=NC=C(S1)CCC(=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 { 784, 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 { 21308235, 10, -5 }
    }
  },
  count {
    heavy-atom 14,
    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 1
  }
}