PC-Compound ::= {
  id {
    id cid 316197
  },
  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 {
      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,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      2,
      2,
      3,
      3,
      3,
      3,
      4,
      4,
      4,
      5,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      9,
      11,
      11,
      11,
      12,
      12,
      12
    },
    aid2 {
      10,
      10,
      30,
      31,
      4,
      6,
      8,
      13,
      5,
      10,
      14,
      7,
      9,
      15,
      7,
      16,
      17,
      18,
      19,
      11,
      12,
      20,
      21,
      22,
      23,
      24,
      25,
      26,
      27,
      28,
      29
    },
    order {
      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 3,
      above 4,
      top 6,
      bottom 8,
      below 13,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 4,
      above 3,
      top 5,
      bottom 10,
      below 14,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 5,
      above 4,
      top 7,
      bottom 9,
      below 15,
      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 {
            { 36372, 10, -4 },
            { 53692, 10, -4 },
            { 36942, 10, -4 },
            { 45032, 10, -4 },
            { 53122, 10, -4 },
            { 40032, 10, -4 },
            { 50032, 10, -4 },
            { 27431, 10, -4 },
            { 62633, 10, -4 },
            { 45032, 10, -4 },
            { 2, 10, 0 },
            { 25352, 10, -4 },
            { 32558, 10, -4 },
            { 39508, 10, -4 },
            { 57506, 10, -4 },
            { 33968, 10, -4 },
            { 4068, 10, -3 },
            { 49384, 10, -4 },
            { 56097, 10, -4 },
            { 32039, 10, -4 },
            { 64549, 10, -4 },
            { 6853, 10, -3 },
            { 60717, 10, -4 },
            { 15851, 10, -4 },
            { 15392, 10, -4 },
            { 24149, 10, -4 },
            { 31417, 10, -4 },
            { 24063, 10, -4 },
            { 19288, 10, -4 },
            { 53692, 10, -4 },
            { 59062, 10, -4 }
          },
          y {
            { 12094, 10, -4 },
            { 12094, 10, -4 },
            { -8784, 10, -4 },
            { -2906, 10, -4 },
            { -8784, 10, -4 },
            { -18294, 10, -4 },
            { -18294, 10, -4 },
            { -5693, 10, -4 },
            { -5693, 10, -4 },
            { 7094, 10, -4 },
            { -12385, 10, -4 },
            { 4088, 10, -4 },
            { -13168, 10, -4 },
            { -91, 10, -4 },
            { -13168, 10, -4 },
            { -19583, 10, -4 },
            { -2446, 10, -3 },
            { -2446, 10, -3 },
            { -19583, 10, -4 },
            { -1545, 10, -4 },
            { -1159, 10, -3 },
            { -3778, 10, -4 },
            { 203, 10, -4 },
            { -7777, 10, -4 },
            { -16533, 10, -4 },
            { -16992, 10, -4 },
            { 5377, 10, -4 },
            { 10152, 10, -4 },
            { 2799, 10, -4 },
            { 18294, 10, -4 },
            { 8994, 10, -4 }
          },
          style {
            annotation {
              wavy,
              wavy,
              wavy
            },
            aid1 {
              3,
              4,
              5
            },
            aid2 {
              8,
              10,
              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 "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value fval { 177, 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 1
    },
    {
      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 1
    },
    {
      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 '00000371E0722000000000000000000000000000000180000000000000
000000000000000000001E00100000000D00818000020000400000080001101000000000000000
0000010000000000120080000000000010000000011888C08E8000000000000000000000000000
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-isopropyl-5-methyl-cyclopentanecarboxamide"
    },
    {
      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-methyl-5-propan-2-yl-1-cyclopentanecarboxamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "2-methyl-5-propan-2-ylcyclopentane-1-carboxamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "2-methyl-5-propan-2-yl-cyclopentane-1-carboxamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "2-isopropyl-5-methyl-cyclopentanecarboxamide"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "InChI=1S/C10H19NO/c1-6(2)8-5-4-7(3)9(8)10(11)12/h6-9H,4-5H2,
1-3H3,(H2,11,12)"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "CWKDUAKFURGFAL-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 { 23, 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 { 169146664, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value sval "C10H19NO"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 16926396, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "CC1CCC(C1C(=O)N)C(C)C"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "CC1CCC(C1C(=O)N)C(C)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 { 431, 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 { 169146664, 10, -6 }
    }
  },
  count {
    heavy-atom 12,
    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 3
  }
}