PC-Compound ::= {
  id {
    id cid 228358
  },
  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
    },
    element {
      s,
      o,
      o,
      n,
      c,
      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,
      4,
      5,
      5,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      9,
      9,
      10,
      12,
      12,
      12,
      13,
      13,
      14,
      14,
      15
    },
    aid2 {
      10,
      15,
      11,
      30,
      11,
      8,
      9,
      12,
      6,
      7,
      10,
      11,
      8,
      16,
      17,
      9,
      18,
      19,
      20,
      21,
      22,
      23,
      13,
      24,
      25,
      26,
      14,
      27,
      15,
      28,
      29
    },
    order {
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      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,
        30
      },
      conformers {
        {
          x {
            { 45063, 10, -4 },
            { 231, 10, -2 },
            { 34836, 10, -4 },
            { 381, 10, -2 },
            { 381, 10, -2 },
            { 4676, 10, -3 },
            { 2944, 10, -3 },
            { 4676, 10, -3 },
            { 2944, 10, -3 },
            { 4576, 10, -3 },
            { 331, 10, -2 },
            { 381, 10, -2 },
            { 55463, 10, -4 },
            { 60763, 10, -4 },
            { 54335, 10, -4 },
            { 52866, 10, -4 },
            { 48881, 10, -4 },
            { 27319, 10, -4 },
            { 23334, 10, -4 },
            { 48881, 10, -4 },
            { 52866, 10, -4 },
            { 23334, 10, -4 },
            { 27319, 10, -4 },
            { 319, 10, -2 },
            { 381, 10, -2 },
            { 443, 10, -2 },
            { 57786, 10, -4 },
            { 66948, 10, -4 },
            { 55835, 10, -4 },
            { 2, 10, 0 }
          },
          y {
            { 21329, 10, -4 },
            { 13586, 10, -4 },
            { 23434, 10, -4 },
            { -15075, 10, -4 },
            { 4925, 10, -4 },
            { -75, 10, -4 },
            { -75, 10, -4 },
            { -10075, 10, -4 },
            { -10075, 10, -4 },
            { 11353, 10, -4 },
            { 13586, 10, -4 },
            { -25075, 10, -4 },
            { 8934, 10, -4 },
            { 17414, 10, -4 },
            { 25075, 10, -4 },
            { -1151, 10, -4 },
            { 5751, 10, -4 },
            { 5751, 10, -4 },
            { -1151, 10, -4 },
            { -15901, 10, -4 },
            { -8998, 10, -4 },
            { -8998, 10, -4 },
            { -15901, 10, -4 },
            { -25075, 10, -4 },
            { -31275, 10, -4 },
            { -25075, 10, -4 },
            { 3185, 10, -4 },
            { 17847, 10, -4 },
            { 31091, 10, -4 },
            { 18955, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              1,
              1,
              10,
              13,
              14
            },
            aid2 {
              10,
              15,
              13,
              14,
              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 { 249, 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 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 1
    },
    {
      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 '00000371C07230004000000000000000000000000001200000002C0000
000000000000018000001E04000800000E00C5D004B209830002088C0020D20800030080200810
488819080088082032A0951084400024C001A88807BCC8000F0000000000000000000000000000
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 "1-methyl-4-(2-thienyl)piperidine-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 "1-methyl-4-thiophen-2-yl-4-piperidinecarboxylic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "1-methyl-4-thiophen-2-ylpiperidine-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 "1-methyl-4-thiophen-2-yl-piperidine-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 "1-methyl-4-(2-thienyl)isonipecotic 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/C11H15NO2S/c1-12-6-4-11(5-7-12,10(13)14)9-3-2-8-15-
9/h2-3,8H,4-7H2,1H3,(H,13,14)"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.02.08"
      },
      value sval "QNWAJWKCRFWJDQ-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 { -8, 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 { 22508235, 10, -5 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value sval "C11H15NO2S"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 2253073, 10, -4 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "CN1CCC(CC1)(C2=CC=CS2)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 "CN1CCC(CC1)(C2=CC=CS2)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 { 688, 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 { 22508235, 10, -5 }
    }
  },
  count {
    heavy-atom 15,
    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
  }
}