PC-Compound ::= {
  id {
    id cid 54681727
  },
  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,
      51,
      52,
      53,
      54,
      55,
      56,
      57,
      58,
      59,
      60,
      61,
      62,
      63,
      64,
      65,
      66,
      67,
      68
    },
    element {
      o,
      o,
      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,
      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,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      4,
      5,
      6,
      6,
      7,
      7,
      8,
      9,
      9,
      9,
      9,
      10,
      10,
      10,
      11,
      11,
      11,
      11,
      12,
      12,
      13,
      13,
      14,
      14,
      16,
      16,
      18,
      18,
      18,
      19,
      20,
      20,
      20,
      21,
      22,
      22,
      22,
      23,
      24,
      24,
      26,
      26,
      27,
      27,
      28,
      28,
      28,
      29,
      29,
      30,
      30,
      31,
      31,
      32,
      32,
      33,
      33,
      34,
      34,
      35,
      35,
      35,
      36,
      36,
      36
    },
    aid2 {
      14,
      25,
      13,
      49,
      15,
      17,
      19,
      21,
      51,
      23,
      56,
      25,
      10,
      12,
      14,
      37,
      13,
      16,
      38,
      12,
      15,
      17,
      18,
      19,
      39,
      15,
      20,
      21,
      22,
      17,
      23,
      40,
      41,
      42,
      26,
      43,
      44,
      45,
      24,
      46,
      47,
      48,
      27,
      25,
      28,
      29,
      50,
      30,
      52,
      53,
      54,
      55,
      31,
      57,
      32,
      58,
      33,
      59,
      34,
      60,
      35,
      61,
      36,
      62,
      63,
      64,
      65,
      66,
      67,
      68
    },
    order {
      single,
      single,
      single,
      single,
      double,
      double,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 9,
      above 10,
      top 12,
      bottom 14,
      below 37,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 10,
      above 9,
      top 16,
      bottom 13,
      below 38,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 11,
      above 12,
      top 15,
      bottom 17,
      below 18,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 12,
      above 9,
      top 19,
      bottom 11,
      below 39,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 13,
      above 2,
      top 10,
      bottom 15,
      below 20,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 14,
      above 1,
      top 9,
      bottom 21,
      below 22,
      parity clockwise,
      type tetrahedral
    },
    planar {
      left 16,
      ltop 10,
      lbottom 17,
      right 23,
      rtop 7,
      rbottom 27,
      parity same,
      type planar
    },
    planar {
      left 26,
      ltop 19,
      lbottom 50,
      right 29,
      rtop 57,
      rbottom 31,
      parity opposite,
      type planar
    },
    planar {
      left 27,
      ltop 23,
      lbottom 52,
      right 30,
      rtop 58,
      rbottom 32,
      parity opposite,
      type planar
    },
    planar {
      left 31,
      ltop 29,
      lbottom 59,
      right 33,
      rtop 61,
      rbottom 35,
      parity opposite,
      type planar
    },
    planar {
      left 32,
      ltop 30,
      lbottom 60,
      right 34,
      rtop 62,
      rbottom 36,
      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,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        66,
        67,
        68
      },
      conformers {
        {
          x {
            { 51752, 10, -4 },
            { 99352, 10, -4 },
            { 81032, 10, -4 },
            { 114483, 10, -4 },
            { 44275, 10, -4 },
            { 76979, 10, -4 },
            { 95341, 10, -4 },
            { 50819, 10, -4 },
            { 64183, 10, -4 },
            { 82503, 10, -4 },
            { 79915, 10, -4 },
            { 61595, 10, -4 },
            { 92281, 10, -4 },
            { 59183, 10, -4 },
            { 83621, 10, -4 },
            { 99824, 10, -4 },
            { 104823, 10, -4 },
            { 77327, 10, -4 },
            { 52935, 10, -4 },
            { 10194, 10, -3 },
            { 67844, 10, -4 },
            { 52492, 10, -4 },
            { 102412, 10, -4 },
            { 65765, 10, -4 },
            { 55819, 10, -4 },
            { 52935, 10, -4 },
            { 112071, 10, -4 },
            { 72456, 10, -4 },
            { 44275, 10, -4 },
            { 114659, 10, -4 },
            { 44275, 10, -4 },
            { 124318, 10, -4 },
            { 35614, 10, -4 },
            { 126907, 10, -4 },
            { 35614, 10, -4 },
            { 136566, 10, -4 },
            { 69788, 10, -4 },
            { 84703, 10, -4 },
            { 56676, 10, -4 },
            { 71338, 10, -4 },
            { 75722, 10, -4 },
            { 83315, 10, -4 },
            { 103545, 10, -4 },
            { 107929, 10, -4 },
            { 100335, 10, -4 },
            { 47885, 10, -4 },
            { 48344, 10, -4 },
            { 571, 10, -2 },
            { 97747, 10, -4 },
            { 58304, 10, -4 },
            { 81995, 10, -4 },
            { 116455, 10, -4 },
            { 77063, 10, -4 },
            { 76604, 10, -4 },
            { 67848, 10, -4 },
            { 96945, 10, -4 },
            { 38905, 10, -4 },
            { 110275, 10, -4 },
            { 49644, 10, -4 },
            { 128702, 10, -4 },
            { 30245, 10, -4 },
            { 122522, 10, -4 },
            { 29414, 10, -4 },
            { 35614, 10, -4 },
            { 41814, 10, -4 },
            { 13817, 10, -3 },
            { 142555, 10, -4 },
            { 134961, 10, -4 }
          },
          y {
            { -22206, 10, -4 },
            { 2595, 10, -3 },
            { 33538, 10, -4 },
            { 1982, 10, -4 },
            { 2805, 10, -4 },
            { -16448, 10, -4 },
            { -25997, 10, -4 },
            { -40002, 10, -4 },
            { -6855, 10, -4 },
            { 734, 10, -4 },
            { 10393, 10, -4 },
            { 2805, 10, -4 },
            { 18879, 10, -4 },
            { -15515, 10, -4 },
            { 23879, 10, -4 },
            { -9266, 10, -4 },
            { -606, 10, -4 },
            { 20052, 10, -4 },
            { 7805, 10, -4 },
            { 16291, 10, -4 },
            { -20515, 10, -4 },
            { -8083, 10, -4 },
            { -18926, 10, -4 },
            { -30296, 10, -4 },
            { -31342, 10, -4 },
            { 17805, 10, -4 },
            { -21514, 10, -4 },
            { -37728, 10, -4 },
            { 22805, 10, -4 },
            { -31173, 10, -4 },
            { 32805, 10, -4 },
            { -33761, 10, -4 },
            { 37805, 10, -4 },
            { -43421, 10, -4 },
            { 47805, 10, -4 },
            { -46009, 10, -4 },
            { -13245, 10, -4 },
            { -7477, 10, -4 },
            { -97, 10, -3 },
            { 18447, 10, -4 },
            { 26041, 10, -4 },
            { 21657, 10, -4 },
            { 2228, 10, -3 },
            { 14686, 10, -4 },
            { 10302, 10, -4 },
            { -12232, 10, -4 },
            { -3476, 10, -4 },
            { -3935, 10, -4 },
            { 31939, 10, -4 },
            { 20905, 10, -4 },
            { -20092, 10, -4 },
            { -1713, 10, -3 },
            { -33579, 10, -4 },
            { -42335, 10, -4 },
            { -41876, 10, -4 },
            { -31986, 10, -4 },
            { 19705, 10, -4 },
            { -35557, 10, -4 },
            { 35905, 10, -4 },
            { -29377, 10, -4 },
            { 34705, 10, -4 },
            { -47805, 10, -4 },
            { 47805, 10, -4 },
            { 54005, 10, -4 },
            { 47805, 10, -4 },
            { -4002, 10, -3 },
            { -47613, 10, -4 },
            { -51998, 10, -4 }
          },
          style {
            annotation {
              wedge-up,
              wedge-up,
              wedge-down,
              wedge-up,
              wavy,
              wedge-down
            },
            aid1 {
              9,
              10,
              11,
              12,
              13,
              14
            },
            aid2 {
              37,
              38,
              18,
              19,
              2,
              22
            }
          }
        }
      }
    }
  },
  charge 0,
  props {
    {
      urn {
        label "Compound",
        name "Canonicalized",
        datatype uint,
        release "2011.12.21"
      },
      value ival 1
    },
    {
      urn {
        label "Compound Complexity",
        datatype double,
        implementation "E_COMPLEXITY",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.12.21"
      },
      value fval { 121, 10, 1 }
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Acceptor",
        datatype uint,
        implementation "E_NHACCEPTORS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.12.21"
      },
      value ival 8
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Donor",
        datatype uint,
        implementation "E_NHDONORS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.12.21"
      },
      value ival 3
    },
    {
      urn {
        label "Count",
        name "Rotatable Bond",
        datatype uint,
        implementation "E_NROTBONDS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.12.21"
      },
      value ival 6
    },
    {
      urn {
        label "Fingerprint",
        name "SubStructure Keys",
        datatype fingerprint,
        parameters "extended 2",
        implementation "E_SCREEN",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.12.21"
      },
      value binary '00000371F0783C000000000000000000000000000001000000003060C0
000000000000000000001A00000800000F448080000208000006008802A0D20802000000202000
08080140004809041208210002500004C0000BB183CBEEF4EF8000000000000000C00006000030
0000000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2011.12.21"
      },
      value sval "(1S,4R,6E,7S,8R)-8-[(2E,4E)-hexa-2,4-dienoyl]-2-hydroxy-7-[(
2S)-3-hydroxy-2,4-dimethyl-5-oxo-2-furyl]-6-[(2E,4E)-1-hydroxyhexa-2,4-dienyli
dene]-2,4-dimethyl-bicyclo[2.2.2]octane-3,5-dione"
    },
    {
      urn {
        label "IUPAC Name",
        name "CAS-like Style",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2011.12.21"
      },
      value sval "(1S,4R,6E,7S,8R)-2-hydroxy-7-[(2S)-3-hydroxy-2,4-dimethyl-5-
oxo-2-furanyl]-6-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-2,4-dimethyl-8-[(2E,4
E)-1-oxohexa-2,4-dienyl]bicyclo[2.2.2]octane-3,5-dione"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2011.12.21"
      },
      value sval "(1S,4R,6E,7S,8R)-8-[(2E,4E)-hexa-2,4-dienoyl]-2-hydroxy-7-[(
2S)-3-hydroxy-2,4-dimethyl-5-oxofuran-2-yl]-6-[(2E,4E)-1-hydroxyhexa-2,4-dieny
lidene]-2,4-dimethylbicyclo[2.2.2]octane-3,5-dione"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2011.12.21"
      },
      value sval "(1S,4R,6E,7S,8R)-7-[(2S)-2,4-dimethyl-3-oxidanyl-5-oxidanyli
dene-furan-2-yl]-8-[(2E,4E)-hexa-2,4-dienoyl]-2,4-dimethyl-2-oxidanyl-6-[(2E,4
E)-1-oxidanylhexa-2,4-dienylidene]bicyclo[2.2.2]octane-3,5-dione"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2011.12.21"
      },
      value sval "(1S,4R,6E,7S,8R)-8-[(2E,4E)-hexa-2,4-dienoyl]-2-hydroxy-6-[(
2E,4E)-1-hydroxyhexa-2,4-dienylidene]-7-[(2S)-3-hydroxy-5-keto-2,4-dimethyl-2-
furyl]-2,4-dimethyl-bicyclo[2.2.2]octane-3,5-quinone"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "nist.gov",
        release "2011.12.21"
      },
      value sval "InChI=1S/C28H32O8/c1-7-9-11-13-16(29)18-20-21(28(6)22(31)15(
3)24(33)36-28)19(17(30)14-12-10-8-2)26(4,23(18)32)25(34)27(20,5)35/h7-14,19-21
,29,31,35H,1-6H3/b9-7+,10-8+,13-11+,14-12+,18-16+/t19-,20-,21-,26-,27?,28+/m1/
s1"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "nist.gov",
        release "2011.12.21"
      },
      value sval "POOKHYNGUAZJAE-NMRLBOBJSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2011.12.21"
      },
      value fval { 3, 10, 0 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.12.21"
      },
      value fval { 496209718, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.12.21"
      },
      value sval "C28H32O8"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.12.21"
      },
      value fval { 49654888, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2011.12.21"
      },
      value sval "CC=CC=CC(=O)C1C(C2C(=C(C=CC=CC)O)C(=O)C1(C(=O)C2(C)O)C)C3(C(
=C(C(=O)O3)C)O)C"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2011.12.21"
      },
      value sval "C/C=C/C=C/C(=O)[C@@H]1[C@H]([C@H]2/C(=C(/C=C/C=C/C)\O)/C(=O)
[C@@]1(C(=O)C2(C)O)C)[C@]3(C(=C(C(=O)O3)C)O)C"
    },
    {
      urn {
        label "Topological",
        name "Polar Surface Area",
        datatype double,
        implementation "E_TPSA",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.12.21"
      },
      value fval { 138, 10, 0 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.12.21"
      },
      value fval { 496209718, 10, -6 }
    }
  },
  count {
    heavy-atom 36,
    atom-chiral 6,
    atom-chiral-def 5,
    atom-chiral-undef 1,
    bond-chiral 5,
    bond-chiral-def 5,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 231
  }
}