PC-Compound ::= {
  id {
    id cid 2537
  },
  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
    },
    element {
      o,
      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
    }
  },
  bonds {
    aid1 {
      1,
      2,
      2,
      2,
      2,
      3,
      3,
      3,
      4,
      4,
      4,
      5,
      5,
      5,
      6,
      6,
      7,
      7,
      7,
      9,
      9,
      9,
      10,
      10,
      10,
      11,
      11,
      11
    },
    aid2 {
      8,
      3,
      4,
      9,
      10,
      5,
      8,
      11,
      6,
      7,
      12,
      6,
      13,
      14,
      15,
      16,
      8,
      17,
      18,
      19,
      22,
      24,
      20,
      21,
      23,
      25,
      26,
      27
    },
    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
    }
  },
  stereo {
    tetrahedral {
      center 3,
      above 2,
      top 5,
      bottom 8,
      below 11,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 4,
      above 2,
      top 6,
      bottom 7,
      below 12,
      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
      },
      conformers {
        {
          x {
            { 6564, 10, -3 },
            { 37543, 10, -4 },
            { 4232, 10, -3 },
            { 44909, 10, -4 },
            { 25, 10, -1 },
            { 2, 10, 0 },
            { 63228, 10, -4 },
            { 6064, 10, -3 },
            { 38588, 10, -4 },
            { 28407, 10, -4 },
            { 39732, 10, -4 },
            { 45007, 10, -4 },
            { 19631, 10, -4 },
            { 281, 10, -2 },
            { 17294, 10, -4 },
            { 14523, 10, -4 },
            { 69141, 10, -4 },
            { 65349, 10, -4 },
            { 44754, 10, -4 },
            { 30929, 10, -4 },
            { 22743, 10, -4 },
            { 39236, 10, -4 },
            { 25885, 10, -4 },
            { 32422, 10, -4 },
            { 33744, 10, -4 },
            { 38128, 10, -4 },
            { 45721, 10, -4 }
          },
          y {
            { -2284, 10, -3 },
            { 12894, 10, -4 },
            { -6591, 10, -4 },
            { 3068, 10, -4 },
            { -16591, 10, -4 },
            { -7931, 10, -4 },
            { -452, 10, -3 },
            { -14179, 10, -4 },
            { 2284, 10, -3 },
            { 16962, 10, -4 },
            { -1625, 10, -3 },
            { -5431, 10, -4 },
            { -19691, 10, -4 },
            { -2196, 10, -3 },
            { -2353, 10, -4 },
            { -10836, 10, -4 },
            { -6384, 10, -4 },
            { 1306, 10, -4 },
            { 22192, 10, -4 },
            { 22626, 10, -4 },
            { 19483, 10, -4 },
            { 29006, 10, -4 },
            { 11298, 10, -4 },
            { 23488, 10, -4 },
            { -14646, 10, -4 },
            { -22239, 10, -4 },
            { -17855, 10, -4 }
          },
          style {
            annotation {
              wavy,
              wavy
            },
            aid1 {
              3,
              4
            },
            aid2 {
              11,
              12
            }
          }
        }
      }
    }
  },
  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 { 217, 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 0
    },
    {
      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 0
    },
    {
      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 '00000371E0702000000000000000000000000000000183000000300000
000000000000000000001A00000000000F04808000020000000000080080100000000000000000
0000010000000000120000000000000000000000010888C08F8000000000000000800000000000
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 "1,7,7-trimethylnorbornan-2-one"
    },
    {
      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 "4,7,7-trimethyl-3-bicyclo[2.2.1]heptanone"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "4,7,7-trimethylbicyclo[2.2.1]heptan-3-one"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "4,7,7-trimethylbicyclo[2.2.1]heptan-3-one"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "camphor"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "DSSYKIVIOFKYAU-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 { 22, 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 { 152120115, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value sval "C10H16O"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 15223344, 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(C2CCC1(C(=O)C2)C)C"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "CC1(C2CCC1(C(=O)C2)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 { 171, 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 { 152120115, 10, -6 }
    }
  },
  count {
    heavy-atom 11,
    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
  }
}