PC-Compound ::= {
  id {
    id cid 61130
  },
  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
    },
    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
    }
  },
  bonds {
    aid1 {
      1,
      2,
      2,
      2,
      2,
      3,
      3,
      3,
      4,
      4,
      4,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      9,
      10,
      11
    },
    aid2 {
      11,
      3,
      4,
      8,
      9,
      5,
      6,
      12,
      5,
      7,
      13,
      14,
      15,
      10,
      16,
      17,
      10,
      11,
      18,
      19,
      20,
      21,
      22,
      23,
      24,
      25
    },
    order {
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 3,
      above 2,
      top 5,
      bottom 6,
      below 12,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 4,
      above 2,
      top 5,
      bottom 7,
      below 13,
      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
      },
      conformers {
        {
          x {
            { 23783, 10, -4 },
            { 62806, 10, -4 },
            { 47075, 10, -4 },
            { 44487, 10, -4 },
            { 39709, 10, -4 },
            { 21045, 10, -4 },
            { 29136, 10, -4 },
            { 67806, 10, -4 },
            { 71467, 10, -4 },
            { 2, 10, 0 },
            { 31215, 10, -4 },
            { 51484, 10, -4 },
            { 4617, 10, -3 },
            { 42887, 10, -4 },
            { 33578, 10, -4 },
            { 20023, 10, -4 },
            { 14848, 10, -4 },
            { 62437, 10, -4 },
            { 70906, 10, -4 },
            { 73176, 10, -4 },
            { 74567, 10, -4 },
            { 76836, 10, -4 },
            { 68367, 10, -4 },
            { 14631, 10, -4 },
            { 37111, 10, -4 }
          },
          y {
            { -24195, 10, -4 },
            { 2298, 10, -4 },
            { 14369, 10, -4 },
            { 4709, 10, -4 },
            { 24195, 10, -4 },
            { 6291, 10, -4 },
            { -7722, 10, -4 },
            { -6363, 10, -4 },
            { 7298, 10, -4 },
            { -3655, 10, -4 },
            { -17504, 10, -4 },
            { 18728, 10, -4 },
            { -1258, 10, -4 },
            { 29518, 10, -4 },
            { 25114, 10, -4 },
            { 12406, 10, -4 },
            { 6102, 10, -4 },
            { -9463, 10, -4 },
            { -11732, 10, -4 },
            { -3263, 10, -4 },
            { 1928, 10, -4 },
            { 10398, 10, -4 },
            { 12667, 10, -4 },
            { -6755, 10, -4 },
            { -19419, 10, -4 }
          },
          style {
            annotation {
              wavy,
              wavy
            },
            aid1 {
              3,
              4
            },
            aid2 {
              2,
              2
            }
          }
        }
      }
    }
  },
  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 { 225, 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 1
    },
    {
      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 0
    },
    {
      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 1
    },
    {
      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 '00000371C0702000000000000000000000000000600000000000204000
000000000000000000001A00000000000F00A08002020000000000880228528000000000200000
0008010000480000120001000000000080000801830888408F8000000000000000000000000000
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 "6,6-dimethylbicyclo[3.1.1]hept-3-ene-4-carbaldehyde"
    },
    {
      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 "6,6-dimethyl-4-bicyclo[3.1.1]hept-3-enecarboxaldehyde"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "6,6-dimethylbicyclo[3.1.1]hept-3-ene-4-carbaldehyde"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "6,6-dimethylbicyclo[3.1.1]hept-3-ene-4-carbaldehyde"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "6,6-dimethylbicyclo[3.1.1]hept-3-ene-4-carbaldehyde"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "nist.gov",
        release "2012.02.08"
      },
      value sval "InChI=1S/C10H14O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,6,8-9H,4-5
H2,1-2H3"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "nist.gov",
        release "2012.02.08"
      },
      value sval "KMRMUZKLFIEVAO-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 { 21, 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 { 150104465, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value sval "C10H14O"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 15021756, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "CC1(C2CC=C(C1C2)C=O)C"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "CC1(C2CC=C(C1C2)C=O)C"
    },
    {
      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 { 171, 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 { 150104465, 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 1
  }
}