PC-Compound ::= {
  id {
    id cid 254820
  },
  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
    },
    element {
      o,
      o,
      c,
      c,
      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
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      3,
      3,
      3,
      4,
      4,
      4,
      5,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      9,
      9,
      10,
      10,
      12,
      12,
      13,
      13,
      14,
      14,
      15
    },
    aid2 {
      3,
      11,
      11,
      4,
      5,
      9,
      6,
      16,
      17,
      7,
      18,
      19,
      8,
      20,
      21,
      8,
      22,
      23,
      24,
      25,
      10,
      12,
      11,
      13,
      14,
      26,
      15,
      27,
      15,
      28,
      29
    },
    order {
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      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
      },
      conformers {
        {
          x {
            { 53364, 10, -4 },
            { 56151, 10, -4 },
            { 45274, 10, -4 },
            { 53934, 10, -4 },
            { 36613, 10, -4 },
            { 53934, 10, -4 },
            { 36613, 10, -4 },
            { 45274, 10, -4 },
            { 37183, 10, -4 },
            { 40274, 10, -4 },
            { 50274, 10, -4 },
            { 27029, 10, -4 },
            { 33424, 10, -4 },
            { 2, 10, 0 },
            { 23219, 10, -4 },
            { 6004, 10, -3 },
            { 56054, 10, -4 },
            { 34493, 10, -4 },
            { 30508, 10, -4 },
            { 56054, 10, -4 },
            { 6004, 10, -3 },
            { 30508, 10, -4 },
            { 34493, 10, -4 },
            { 41288, 10, -4 },
            { 49259, 10, -4 },
            { 25182, 10, -4 },
            { 35408, 10, -4 },
            { 1394, 10, -3 },
            { 19088, 10, -4 }
          },
          y {
            { 4139, 10, -4 },
            { 21739, 10, -4 },
            { -1739, 10, -4 },
            { -6739, 10, -4 },
            { -6739, 10, -4 },
            { -16739, 10, -4 },
            { -16739, 10, -4 },
            { -21739, 10, -4 },
            { 4139, 10, -4 },
            { 13649, 10, -4 },
            { 13649, 10, -4 },
            { 1816, 10, -4 },
            { 21496, 10, -4 },
            { 9503, 10, -4 },
            { 19409, 10, -4 },
            { -7816, 10, -4 },
            { -913, 10, -4 },
            { -913, 10, -4 },
            { -7816, 10, -4 },
            { -22565, 10, -4 },
            { -15663, 10, -4 },
            { -15663, 10, -4 },
            { -22565, 10, -4 },
            { -26489, 10, -4 },
            { -26489, 10, -4 },
            { -4102, 10, -4 },
            { 2737, 10, -3 },
            { 8191, 10, -4 },
            { 24033, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              9,
              9,
              10,
              12,
              13,
              14
            },
            aid2 {
              10,
              12,
              13,
              14,
              15,
              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 "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value fval { 266, 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 2
    },
    {
      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 '00000371C0703000000000000000000000000000000120000000306000
000000000048010000001A00000000000C44809800300880000400880220D20800020000240000
0888010008C808263280351882310024C00108A9878AC8E08E8000000000100000000000000020
0000000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "spiro[cyclohexane-1,3'-isobenzofuran]-1'-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 "1'-spiro[cyclohexane-1,3'-isobenzofuran]one"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "spiro[2-benzofuran-3,1'-cyclohexane]-1-one"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "spiro[2-benzofuran-3,1'-cyclohexane]-1-one"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "spiro[cyclohexane-1,3'-phthalan]-1'-one"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "InChI=1S/C13H14O2/c14-12-10-6-2-3-7-11(10)13(15-12)8-4-1-5-9
-13/h2-3,6-7H,1,4-5,8-9H2"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "FZMWHYVNDOPIPA-UHFFFAOYSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2011.09.13"
      },
      value fval { 27, 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 { 20209938, 10, -5 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value sval "C13H14O2"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 20224906, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "C1CCC2(CC1)C3=CC=CC=C3C(=O)O2"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "C1CCC2(CC1)C3=CC=CC=C3C(=O)O2"
    },
    {
      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 { 263, 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 { 20209938, 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
  }
}