PC-Compound ::= {
  id {
    id cid 250685
  },
  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,
      32,
      33,
      34
    },
    element {
      o,
      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,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      2,
      3,
      4,
      4,
      4,
      5,
      5,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      10,
      10,
      10,
      11,
      11,
      11,
      12,
      12,
      12,
      15,
      15,
      15
    },
    aid2 {
      13,
      14,
      31,
      14,
      13,
      15,
      30,
      6,
      7,
      10,
      11,
      8,
      12,
      13,
      9,
      14,
      16,
      9,
      17,
      18,
      19,
      20,
      24,
      25,
      26,
      21,
      22,
      23,
      27,
      28,
      29,
      32,
      33,
      34
    },
    order {
      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,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 6,
      above 5,
      top 8,
      bottom 12,
      below 13,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 7,
      above 5,
      top 9,
      bottom 14,
      below 16,
      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,
        32,
        33,
        34
      },
      conformers {
        {
          x {
            { 42634, 10, -4 },
            { 34013, 10, -4 },
            { 2, 10, 0 },
            { 56646, 10, -4 },
            { 32733, 10, -4 },
            { 40823, 10, -4 },
            { 35823, 10, -4 },
            { 48913, 10, -4 },
            { 45823, 10, -4 },
            { 23222, 10, -4 },
            { 26855, 10, -4 },
            { 34945, 10, -4 },
            { 46701, 10, -4 },
            { 29945, 10, -4 },
            { 62524, 10, -4 },
            { 38638, 10, -4 },
            { 54577, 10, -4 },
            { 52013, 10, -4 },
            { 45175, 10, -4 },
            { 51888, 10, -4 },
            { 31871, 10, -4 },
            { 23211, 10, -4 },
            { 21839, 10, -4 },
            { 21306, 10, -4 },
            { 17326, 10, -4 },
            { 25138, 10, -4 },
            { 39961, 10, -4 },
            { 31301, 10, -4 },
            { 29929, 10, -4 },
            { 59168, 10, -4 },
            { 30368, 10, -4 },
            { 6754, 10, -3 },
            { 66168, 10, -4 },
            { 57508, 10, -4 }
          },
          y {
            { 27428, 10, -4 },
            { -22412, 10, -4 },
            { -12231, 10, -4 },
            { 17247, 10, -4 },
            { 4324, 10, -4 },
            { 10202, 10, -4 },
            { -5186, 10, -4 },
            { 4324, 10, -4 },
            { -5186, 10, -4 },
            { 1234, 10, -4 },
            { 12414, 10, -4 },
            { 18292, 10, -4 },
            { 18292, 10, -4 },
            { -13276, 10, -4 },
            { 25337, 10, -4 },
            { -1071, 10, -3 },
            { 1803, 10, -4 },
            { 9694, 10, -4 },
            { -11352, 10, -4 },
            { -6475, 10, -4 },
            { 16059, 10, -4 },
            { 1743, 10, -3 },
            { 877, 10, -3 },
            { 7131, 10, -4 },
            { -682, 10, -4 },
            { -4662, 10, -4 },
            { 21937, 10, -4 },
            { 23308, 10, -4 },
            { 14648, 10, -4 },
            { 11583, 10, -4 },
            { -27428, 10, -4 },
            { 21693, 10, -4 },
            { 30353, 10, -4 },
            { 28981, 10, -4 }
          },
          style {
            annotation {
              wavy,
              wavy
            },
            aid1 {
              6,
              7
            },
            aid2 {
              12,
              14
            }
          }
        }
      }
    }
  },
  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 "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value fval { 298, 10, 0 }
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Acceptor",
        datatype uint,
        implementation "E_NHACCEPTORS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value ival 3
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Donor",
        datatype uint,
        implementation "E_NHDONORS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value ival 2
    },
    {
      urn {
        label "Count",
        name "Rotatable Bond",
        datatype uint,
        implementation "E_NROTBONDS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value ival 2
    },
    {
      urn {
        label "Fingerprint",
        name "SubStructure Keys",
        datatype fingerprint,
        parameters "extended 2",
        implementation "E_SCREEN",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value binary '00000371E0723000000000000000000000000000000180000000000000
000000000000000000001E00100800000F00818004020802C00200080001901800000000000000
00008108000000001200800004400004020000000198DF728F8000000000000000000000000000
0001000008000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "2,2,3-trimethyl-3-(methylcarbamoyl)cyclopentanecarboxylic
 acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "CAS-like Style",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "2,2,3-trimethyl-3-(methylcarbamoyl)-1-cyclopentanecarboxylic
 acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "2,2,3-trimethyl-3-(methylcarbamoyl)cyclopentane-1-carboxylic
 acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "2,2,3-trimethyl-3-(methylcarbamoyl)cyclopentane-1-carboxylic
 acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "2,2,3-trimethyl-3-(methylcarbamoyl)cyclopentanecarboxylic
 acid"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "InChI=1S/C11H19NO3/c1-10(2)7(8(13)14)5-6-11(10,3)9(15)12-4/h
7H,5-6H2,1-4H3,(H,12,15)(H,13,14)"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "RUKGWLPYLHBUSB-UHFFFAOYSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2011.09.13"
      },
      value fval { 11, 10, -1 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 213136493, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value sval "C11H19NO3"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 21327346, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "CC1(C(CCC1(C)C(=O)NC)C(=O)O)C"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "CC1(C(CCC1(C)C(=O)NC)C(=O)O)C"
    },
    {
      urn {
        label "Topological",
        name "Polar Surface Area",
        datatype double,
        implementation "E_TPSA",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value fval { 664, 10, -1 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 213136493, 10, -6 }
    }
  },
  count {
    heavy-atom 15,
    atom-chiral 2,
    atom-chiral-def 0,
    atom-chiral-undef 2,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 2
  }
}