PC-Compound ::= {
  id {
    id cid 234561
  },
  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
    },
    element {
      o,
      o,
      o,
      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,
      2,
      3,
      4,
      4,
      4,
      5,
      5,
      5,
      6,
      6,
      6,
      7,
      8,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      12,
      12,
      12
    },
    aid2 {
      4,
      11,
      7,
      12,
      11,
      5,
      6,
      7,
      8,
      15,
      16,
      9,
      13,
      14,
      10,
      17,
      18,
      19,
      20,
      21,
      22,
      11,
      23,
      24,
      25,
      26
    },
    order {
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      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
      },
      conformers {
        {
          x {
            { 53122, 10, -4 },
            { 27431, 10, -4 },
            { 5591, 10, -3 },
            { 45032, 10, -4 },
            { 5091, 10, -3 },
            { 39154, 10, -4 },
            { 36942, 10, -4 },
            { 60855, 10, -4 },
            { 43222, 10, -4 },
            { 40032, 10, -4 },
            { 50032, 10, -4 },
            { 2, 10, 0 },
            { 34014, 10, -4 },
            { 34848, 10, -4 },
            { 52619, 10, -4 },
            { 45338, 10, -4 },
            { 60207, 10, -4 },
            { 67021, 10, -4 },
            { 61503, 10, -4 },
            { 48886, 10, -4 },
            { 45744, 10, -4 },
            { 37558, 10, -4 },
            { 36388, 10, -4 },
            { 15851, 10, -4 },
            { 15392, 10, -4 },
            { 24149, 10, -4 }
          },
          y {
            { -2751, 10, -4 },
            { 339, 10, -4 },
            { -20352, 10, -4 },
            { 3126, 10, -4 },
            { 11217, 10, -4 },
            { 11217, 10, -4 },
            { -2751, 10, -4 },
            { 10171, 10, -4 },
            { 20352, 10, -4 },
            { -12262, 10, -4 },
            { -12262, 10, -4 },
            { -6353, 10, -4 },
            { 14684, 10, -4 },
            { 6757, 10, -4 },
            { 17176, 10, -4 },
            { 13935, 10, -4 },
            { 4005, 10, -4 },
            { 9523, 10, -4 },
            { 16337, 10, -4 },
            { 1783, 10, -3 },
            { 26016, 10, -4 },
            { 22874, 10, -4 },
            { -17278, 10, -4 },
            { -1745, 10, -4 },
            { -10501, 10, -4 },
            { -1096, 10, -3 }
          }
        }
      }
    }
  },
  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 "2011.04.04"
      },
      value fval { 214, 10, 0 }
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Acceptor",
        datatype uint,
        implementation "E_NHACCEPTORS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.04.04"
      },
      value ival 3
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Donor",
        datatype uint,
        implementation "E_NHDONORS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.04.04"
      },
      value ival 0
    },
    {
      urn {
        label "Count",
        name "Rotatable Bond",
        datatype uint,
        implementation "E_NROTBONDS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.04.04"
      },
      value ival 3
    },
    {
      urn {
        label "Fingerprint",
        name "SubStructure Keys",
        datatype fingerprint,
        parameters "extended 2",
        implementation "E_SCREEN",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.04.04"
      },
      value binary '00000371C0703000000000000000000000000000000100000000000000
000000000000000000001A00000000000C44808002020800000400880020D20800000800202000
0008000000480104020020000210000480000A21020000000A0000000000000000000000000000
0000000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.04.04"
      },
      value sval "5,5-diethyl-4-methoxy-furan-2-one"
    },
    {
      urn {
        label "IUPAC Name",
        name "CAS-like Style",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.04.04"
      },
      value sval "5,5-diethyl-4-methoxy-2-furanone"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.04.04"
      },
      value sval "5,5-diethyl-4-methoxyfuran-2-one"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.04.04"
      },
      value sval "5,5-diethyl-4-methoxy-furan-2-one"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.04.04"
      },
      value sval "5,5-diethyl-4-methoxy-furan-2-one"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.04.04"
      },
      value sval "InChI=1S/C9H14O3/c1-4-9(5-2)7(11-3)6-8(10)12-9/h6H,4-5H2,1-3
H3"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.04.04"
      },
      value sval "WYPNVWAAPWFIFL-UHFFFAOYSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2011.04.04"
      },
      value fval { 16, 10, -1 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.04.04"
      },
      value fval { 170094294, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.04.04"
      },
      value sval "C9H14O3"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.04.04"
      },
      value fval { 17020566, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.04.04"
      },
      value sval "CCC1(C(=CC(=O)O1)OC)CC"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.04.04"
      },
      value sval "CCC1(C(=CC(=O)O1)OC)CC"
    },
    {
      urn {
        label "Topological",
        name "Polar Surface Area",
        datatype double,
        implementation "E_TPSA",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.04.04"
      },
      value fval { 355, 10, -1 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.04.04"
      },
      value fval { 170094294, 10, -6 }
    }
  },
  count {
    heavy-atom 12,
    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
  }
}