PC-Compound ::= {
  id {
    id cid 92267
  },
  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
    },
    element {
      o,
      o,
      o,
      o,
      o,
      o,
      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
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      4,
      4,
      5,
      5,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      11,
      11,
      11,
      12,
      12,
      13,
      13,
      14,
      14,
      14,
      16,
      16,
      17,
      18,
      19,
      19,
      19,
      21,
      21,
      21,
      22,
      22,
      22
    },
    aid2 {
      8,
      9,
      7,
      15,
      15,
      17,
      36,
      18,
      21,
      20,
      22,
      8,
      10,
      23,
      12,
      24,
      10,
      11,
      25,
      26,
      27,
      14,
      28,
      29,
      13,
      16,
      15,
      17,
      19,
      30,
      31,
      18,
      32,
      20,
      20,
      33,
      34,
      35,
      37,
      38,
      39,
      40,
      41,
      42
    },
    order {
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      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,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 7,
      above 2,
      top 8,
      bottom 10,
      below 23,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 8,
      above 1,
      top 7,
      bottom 12,
      below 24,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 9,
      above 1,
      top 11,
      bottom 10,
      below 25,
      parity counterclockwise,
      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,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42
      },
      conformers {
        {
          x {
            { 50836, 10, -4 },
            { 68958, 10, -4 },
            { 86279, 10, -4 },
            { 95321, 10, -4 },
            { 7774, 10, -3 },
            { 95479, 10, -4 },
            { 60298, 10, -4 },
            { 60298, 10, -4 },
            { 45, 10, -1 },
            { 50836, 10, -4 },
            { 35, 10, -1 },
            { 68958, 10, -4 },
            { 77619, 10, -4 },
            { 3, 10, 0 },
            { 77619, 10, -4 },
            { 68798, 10, -4 },
            { 86719, 10, -4 },
            { 77778, 10, -4 },
            { 2, 10, 0 },
            { 86799, 10, -4 },
            { 6906, 10, -3 },
            { 95517, 10, -4 },
            { 59399, 10, -4 },
            { 59399, 10, -4 },
            { 42183, 10, -4 },
            { 45462, 10, -4 },
            { 53346, 10, -4 },
            { 36077, 10, -4 },
            { 29174, 10, -4 },
            { 28923, 10, -4 },
            { 35826, 10, -4 },
            { 63393, 10, -4 },
            { 2, 10, 0 },
            { 138, 10, -2 },
            { 2, 10, 0 },
            { 100726, 10, -4 },
            { 7214, 10, -3 },
            { 63679, 10, -4 },
            { 65981, 10, -4 },
            { 101717, 10, -4 },
            { 95541, 10, -4 },
            { 89317, 10, -4 }
          },
          y {
            { -7282, 10, -4 },
            { -2533, 10, -3 },
            { -2533, 10, -3 },
            { -10361, 10, -4 },
            { 20363, 10, -4 },
            { 10122, 10, -4 },
            { -2033, 10, -3 },
            { -1033, 10, -3 },
            { -1533, 10, -3 },
            { -23377, 10, -4 },
            { -1533, 10, -3 },
            { -533, 10, -3 },
            { -1033, 10, -3 },
            { -2399, 10, -3 },
            { -2033, 10, -3 },
            { 5086, 10, -4 },
            { -5261, 10, -4 },
            { 10363, 10, -4 },
            { -2399, 10, -3 },
            { 5155, 10, -4 },
            { 2533, 10, -3 },
            { 20121, 10, -4 },
            { -28782, 10, -4 },
            { -1877, 10, -4 },
            { -9807, 10, -4 },
            { -26469, 10, -4 },
            { -29046, 10, -4 },
            { -9224, 10, -4 },
            { -13209, 10, -4 },
            { -30096, 10, -4 },
            { -2611, 10, -3 },
            { 8123, 10, -4 },
            { -1779, 10, -3 },
            { -2399, 10, -3 },
            { -3019, 10, -3 },
            { -7323, 10, -4 },
            { 30711, 10, -4 },
            { 28409, 10, -4 },
            { 19948, 10, -4 },
            { 20098, 10, -4 },
            { 26321, 10, -4 },
            { 20145, 10, -4 }
          },
          style {
            annotation {
              wedge-up,
              wedge-up,
              wedge-down,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              7,
              8,
              9,
              12,
              12,
              13,
              16,
              17,
              18
            },
            aid2 {
              23,
              24,
              11,
              13,
              16,
              17,
              18,
              20,
              20
            }
          }
        }
      }
    }
  },
  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 { 413, 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 6
    },
    {
      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 1
    },
    {
      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 4
    },
    {
      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 '00000371E0783800000000000000000000000000000120000000344000
000000000048910000001A00000800000C14A09802320E80000600880220D20800020800242000
0088010688C80D273686351A82716325E0150BB907CAECFCCEA000010800184000400002100030
8000000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "(2S,3aR,9bR)-6-hydroxy-7,8-dimethoxy-2-propyl-2,3,3a,9b-tetr
ahydrofuro[3,2-c]isochromen-5-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 "(2S,3aR,9bR)-6-hydroxy-7,8-dimethoxy-2-propyl-2,3,3a,9b-tetr
ahydrofuro[3,2-c][2]benzopyran-5-one"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "(2S,3aR,9bR)-6-hydroxy-7,8-dimethoxy-2-propyl-2,3,3a,9b-tetr
ahydrofuro[3,2-c]isochromen-5-one"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "(2S,3aR,9bR)-7,8-dimethoxy-6-oxidanyl-2-propyl-2,3,3a,9b-tet
rahydrofuro[3,2-c]isochromen-5-one"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "(2S,3aR,9bR)-6-hydroxy-7,8-dimethoxy-2-propyl-2,3,3a,9b-tetr
ahydrofur[3,2-c]isochromen-5-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/C16H20O6/c1-4-5-8-6-11-14(21-8)9-7-10(19-2)15(20-3)
13(17)12(9)16(18)22-11/h7-8,11,14,17H,4-6H2,1-3H3/t8-,11+,14+/m0/s1"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "VAYQNUBOZLPGDH-OLXJLDBKSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2011.09.13"
      },
      value fval { 29, 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 { 308125988, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value sval "C16H20O6"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 3083264, 10, -4 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "CCCC1CC2C(O1)C3=CC(=C(C(=C3C(=O)O2)O)OC)OC"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "CCC[C@H]1C[C@@H]2[C@H](O1)C3=CC(=C(C(=C3C(=O)O2)O)OC)OC"
    },
    {
      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 { 742, 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 { 308125988, 10, -6 }
    }
  },
  count {
    heavy-atom 22,
    atom-chiral 3,
    atom-chiral-def 3,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 4
  }
}