PC-Compound ::= {
  id {
    id cid 56642940
  },
  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,
      32,
      33,
      34,
      35,
      36,
      37,
      38,
      39,
      40,
      41,
      42,
      43,
      44,
      45,
      46,
      47,
      48,
      49,
      50
    },
    element {
      o,
      o,
      o,
      o,
      o,
      o,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      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,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      3,
      4,
      5,
      6,
      7,
      7,
      7,
      7,
      8,
      8,
      9,
      9,
      10,
      10,
      11,
      11,
      12,
      12,
      12,
      14,
      14,
      15,
      15,
      16,
      16,
      17,
      17,
      18,
      18,
      18,
      19,
      19,
      20,
      20,
      20,
      22,
      23,
      23,
      24,
      24,
      24,
      25,
      25,
      26,
      26,
      26
    },
    aid2 {
      8,
      13,
      9,
      22,
      10,
      35,
      13,
      21,
      22,
      8,
      9,
      11,
      27,
      10,
      28,
      12,
      29,
      14,
      30,
      13,
      16,
      15,
      31,
      32,
      17,
      18,
      19,
      20,
      33,
      34,
      21,
      36,
      37,
      38,
      39,
      21,
      40,
      41,
      42,
      43,
      23,
      24,
      25,
      44,
      45,
      46,
      26,
      47,
      48,
      49,
      50
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      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
    }
  },
  stereo {
    tetrahedral {
      center 7,
      above 8,
      top 9,
      bottom 11,
      below 27,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 8,
      above 1,
      top 10,
      bottom 7,
      below 28,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 9,
      above 2,
      top 12,
      bottom 7,
      below 29,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 10,
      above 3,
      top 14,
      bottom 8,
      below 30,
      parity counterclockwise,
      type tetrahedral
    },
    planar {
      left 14,
      ltop 10,
      lbottom 18,
      right 17,
      rtop 36,
      rbottom 21,
      parity opposite,
      type planar
    },
    planar {
      left 15,
      ltop 12,
      lbottom 20,
      right 19,
      rtop 21,
      rbottom 40,
      parity same,
      type planar
    },
    planar {
      left 23,
      ltop 22,
      lbottom 24,
      right 25,
      rtop 47,
      rbottom 26,
      parity opposite,
      type planar
    }
  },
  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,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50
      },
      conformers {
        {
          x {
            { 35836, 10, -4 },
            { 60386, 10, -4 },
            { 53958, 10, -4 },
            { 2, 10, 0 },
            { 79939, 10, -4 },
            { 77895, 10, -4 },
            { 45298, 10, -4 },
            { 45298, 10, -4 },
            { 53958, 10, -4 },
            { 53958, 10, -4 },
            { 35836, 10, -4 },
            { 53958, 10, -4 },
            { 3, 10, 0 },
            { 62619, 10, -4 },
            { 62619, 10, -4 },
            { 32729, 10, -4 },
            { 62619, 10, -4 },
            { 69047, 10, -4 },
            { 71279, 10, -4 },
            { 62619, 10, -4 },
            { 71279, 10, -4 },
            { 70234, 10, -4 },
            { 76662, 10, -4 },
            { 76662, 10, -4 },
            { 8651, 10, -3 },
            { 92938, 10, -4 },
            { 44399, 10, -4 },
            { 44399, 10, -4 },
            { 59785, 10, -4 },
            { 59328, 10, -4 },
            { 47853, 10, -4 },
            { 51838, 10, -4 },
            { 26663, 10, -4 },
            { 3687, 10, -3 },
            { 48589, 10, -4 },
            { 60498, 10, -4 },
            { 73796, 10, -4 },
            { 73032, 10, -4 },
            { 64297, 10, -4 },
            { 76648, 10, -4 },
            { 56419, 10, -4 },
            { 62619, 10, -4 },
            { 68819, 10, -4 },
            { 82862, 10, -4 },
            { 76662, 10, -4 },
            { 70462, 10, -4 },
            { 88631, 10, -4 },
            { 97688, 10, -4 },
            { 96924, 10, -4 },
            { 88189, 10, -4 }
          },
          y {
            { 13997, 10, -4 },
            { 361, 10, -3 },
            { 2595, 10, -3 },
            { 595, 10, -3 },
            { 95, 10, -3 },
            { -4554, 10, -4 },
            { 95, 10, -3 },
            { 1095, 10, -3 },
            { -405, 10, -3 },
            { 1595, 10, -3 },
            { -2097, 10, -4 },
            { -1405, 10, -3 },
            { 595, 10, -3 },
            { 1095, 10, -3 },
            { -1905, 10, -3 },
            { -11602, 10, -4 },
            { 95, 10, -3 },
            { 1861, 10, -3 },
            { -1405, 10, -3 },
            { -2905, 10, -3 },
            { -405, 10, -3 },
            { 1874, 10, -4 },
            { 9534, 10, -4 },
            { 19534, 10, -4 },
            { 7798, 10, -4 },
            { 15458, 10, -4 },
            { -7502, 10, -4 },
            { 19402, 10, -4 },
            { -6171, 10, -4 },
            { 1905, 10, -3 },
            { -12973, 10, -4 },
            { -19876, 10, -4 },
            { -12881, 10, -4 },
            { -16217, 10, -4 },
            { 2905, 10, -3 },
            { -4876, 10, -4 },
            { 14625, 10, -4 },
            { 2336, 10, -3 },
            { 22596, 10, -4 },
            { -1715, 10, -3 },
            { -2905, 10, -3 },
            { -3525, 10, -3 },
            { -2905, 10, -3 },
            { 19534, 10, -4 },
            { 25734, 10, -4 },
            { 19534, 10, -4 },
            { 1972, 10, -4 },
            { 11473, 10, -4 },
            { 20208, 10, -4 },
            { 19444, 10, -4 }
          },
          style {
            annotation {
              wedge-down,
              wedge-down,
              wedge-up,
              wedge-up
            },
            aid1 {
              7,
              8,
              9,
              10
            },
            aid2 {
              27,
              28,
              2,
              3
            }
          }
        }
      }
    }
  },
  charge 0,
  props {
    {
      urn {
        label "Compound",
        name "Canonicalized",
        datatype uint,
        release "2012.02.08"
      },
      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 { 739, 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 6
    },
    {
      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 1
    },
    {
      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 3
    },
    {
      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 '00000371E0783800000000000000000000000000000120000000000000
000000000000800000001A00000800000D14A080020208000006008802A0D20800000000200000
00080100004801141200210002500005C0000B3183CAECA4CE0000000000000000000000000000
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 "[(3aR,4S,6Z,9E,11S,11aR)-11-hydroxy-6,10-dimethyl-3-methylen
e-2,8-dioxo-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl]
 (E)-2-methylbut-2-enoate"
    },
    {
      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 "(E)-2-methyl-2-butenoic acid
 [(3aR,4S,6Z,9E,11S,11aR)-11-hydroxy-6,10-dimethyl-3-methylene-2,8-dioxo-4,5,1
1,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] ester"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "[(3aR,4S,6Z,9E,11S,11aR)-11-hydroxy-6,10-dimethyl-3-methylid
ene-2,8-dioxo-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl]
 (E)-2-methylbut-2-enoate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "[(3aR,4S,6Z,9E,11S,11aR)-6,10-dimethyl-3-methylidene-11-oxid
anyl-2,8-bis(oxidanylidene)-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl]
 (E)-2-methylbut-2-enoate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "(E)-2-methylbut-2-enoic acid
 [(3aR,4S,6Z,9E,11S,11aR)-11-hydroxy-2,8-diketo-6,10-dimethyl-3-methylene-4,5,
11,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] ester"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.02.08"
      },
      value sval "InChI=1S/C20H24O6/c1-6-11(3)19(23)25-15-8-10(2)7-14(21)9-12(
4)17(22)18-16(15)13(5)20(24)26-18/h6-7,9,15-18,22H,5,8H2,1-4H3/b10-7-,11-6+,12
-9+/t15-,16+,17-,18+/m0/s1"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.02.08"
      },
      value sval "VUURQISRHJCAJY-HVQYRQBMSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.02.08"
      },
      value fval { 17, 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 { 360157288, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value sval "C20H24O6"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 36040096, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "CC=C(C)C(=O)OC1CC(=CC(=O)C=C(C(C2C1C(=C)C(=O)O2)O)C)C"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "C/C=C(\C)/C(=O)O[C@H]1C/C(=C\C(=O)/C=C(/[C@@H]([C@H]2[C@@H]1
C(=C)C(=O)O2)O)\C)/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 { 899, 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 { 360157288, 10, -6 }
    }
  },
  count {
    heavy-atom 26,
    atom-chiral 4,
    atom-chiral-def 4,
    atom-chiral-undef 0,
    bond-chiral 3,
    bond-chiral-def 3,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 13
  }
}