PC-Compound ::= {
  id {
    id cid 440054
  },
  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
    },
    element {
      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,
      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,
      3,
      4,
      5,
      5,
      6,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      10,
      11,
      11,
      12,
      12,
      12,
      13,
      13,
      13,
      14,
      14,
      14,
      15,
      15,
      15,
      16,
      16,
      17,
      17,
      19,
      19,
      19,
      20,
      20,
      20,
      21,
      21,
      21,
      22,
      22,
      22,
      23,
      23,
      23,
      24,
      26,
      26
    },
    aid2 {
      11,
      53,
      18,
      24,
      25,
      26,
      56,
      7,
      8,
      13,
      27,
      9,
      14,
      28,
      11,
      15,
      20,
      10,
      18,
      29,
      12,
      19,
      22,
      16,
      24,
      17,
      21,
      30,
      16,
      31,
      32,
      17,
      33,
      34,
      18,
      35,
      36,
      37,
      38,
      39,
      40,
      23,
      41,
      42,
      43,
      44,
      45,
      25,
      46,
      47,
      48,
      49,
      50,
      25,
      51,
      52,
      26,
      54,
      55
    },
    order {
      single,
      single,
      double,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 6,
      above 7,
      top 8,
      bottom 13,
      below 27,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 7,
      above 6,
      top 9,
      bottom 14,
      below 28,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 8,
      above 6,
      top 11,
      bottom 15,
      below 20,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 9,
      above 7,
      top 10,
      bottom 18,
      below 29,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 10,
      above 9,
      top 19,
      bottom 12,
      below 22,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 11,
      above 1,
      top 8,
      bottom 16,
      below 24,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 12,
      above 10,
      top 17,
      bottom 21,
      below 30,
      parity clockwise,
      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,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56
      },
      conformers {
        {
          x {
            { 80319, 10, -4 },
            { 4795, 10, -3 },
            { 90465, 10, -4 },
            { 2, 10, 0 },
            { 108722, 10, -4 },
            { 73931, 10, -4 },
            { 65271, 10, -4 },
            { 73931, 10, -4 },
            { 5661, 10, -3 },
            { 4751, 10, -3 },
            { 83393, 10, -4 },
            { 4743, 10, -3 },
            { 83393, 10, -4 },
            { 65431, 10, -4 },
            { 65271, 10, -4 },
            { 89229, 10, -4 },
            { 56451, 10, -4 },
            { 5661, 10, -3 },
            { 38242, 10, -4 },
            { 73931, 10, -4 },
            { 38076, 10, -4 },
            { 47587, 10, -4 },
            { 28763, 10, -4 },
            { 91493, 10, -4 },
            { 2868, 10, -3 },
            { 100622, 10, -4 },
            { 7483, 10, -3 },
            { 72664, 10, -4 },
            { 63972, 10, -4 },
            { 47463, 10, -4 },
            { 80883, 10, -4 },
            { 88767, 10, -4 },
            { 67612, 10, -4 },
            { 71523, 10, -4 },
            { 69256, 10, -4 },
            { 61285, 10, -4 },
            { 93838, 10, -4 },
            { 93838, 10, -4 },
            { 52478, 10, -4 },
            { 6046, 10, -3 },
            { 42324, 10, -4 },
            { 34343, 10, -4 },
            { 80131, 10, -4 },
            { 73931, 10, -4 },
            { 67731, 10, -4 },
            { 34103, 10, -4 },
            { 42085, 10, -4 },
            { 53787, 10, -4 },
            { 47635, 10, -4 },
            { 41388, 10, -4 },
            { 26718, 10, -4 },
            { 22647, 10, -4 },
            { 84476, 10, -4 },
            { 97146, 10, -4 },
            { 105074, 10, -4 },
            { 114382, 10, -4 }
          },
          y {
            { 18625, 10, -4 },
            { 11062, 10, -4 },
            { 2492, 10, -3 },
            { -24462, 10, -4 },
            { 16754, 10, -4 },
            { -3938, 10, -4 },
            { -8938, 10, -4 },
            { 6062, 10, -4 },
            { -3938, 10, -4 },
            { -9007, 10, -4 },
            { 9109, 10, -4 },
            { -19423, 10, -4 },
            { -6986, 10, -4 },
            { -19353, 10, -4 },
            { 11062, 10, -4 },
            { 1062, 10, -4 },
            { -24631, 10, -4 },
            { 6062, 10, -4 },
            { -3366, 10, -4 },
            { 16062, 10, -4 },
            { -2492, 10, -3 },
            { 993, 10, -4 },
            { -8645, 10, -4 },
            { 14973, 10, -4 },
            { -19495, 10, -4 },
            { 1089, 10, -3 },
            { -1239, 10, -3 },
            { -13131, 10, -4 },
            { 312, 10, -4 },
            { -27923, 10, -4 },
            { -12655, 10, -4 },
            { -10078, 10, -4 },
            { -25157, 10, -4 },
            { -18198, 10, -4 },
            { 15811, 10, -4 },
            { 15811, 10, -4 },
            { -3086, 10, -4 },
            { 5209, 10, -4 },
            { -2939, 10, -3 },
            { -2936, 10, -3 },
            { 1301, 10, -4 },
            { 1455, 10, -4 },
            { 16062, 10, -4 },
            { 22262, 10, -4 },
            { 16062, 10, -4 },
            { -2968, 10, -3 },
            { -29649, 10, -4 },
            { 945, 10, -4 },
            { 7193, 10, -4 },
            { 1041, 10, -4 },
            { -2792, 10, -4 },
            { -9659, 10, -4 },
            { 23225, 10, -4 },
            { 5756, 10, -4 },
            { 6575, 10, -4 },
            { 14222, 10, -4 }
          },
          style {
            annotation {
              wedge-down,
              wedge-up,
              wedge-up,
              wedge-down,
              wedge-up,
              wedge-down,
              wedge-down
            },
            aid1 {
              6,
              7,
              8,
              9,
              10,
              11,
              12
            },
            aid2 {
              27,
              28,
              20,
              29,
              22,
              1,
              30
            }
          }
        }
      }
    }
  },
  charge 0,
  props {
    {
      urn {
        label "Compound",
        name "Canonicalized",
        datatype uint,
        release "2010.01.29"
      },
      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 { 671, 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 5
    },
    {
      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 2
    },
    {
      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 2
    },
    {
      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 '00000371E07838000000000000000000000000000001800000003060C0
000000000060C00000001A00000800000F44A08002020000000200080080100002000000000000
0000014000000010120000000040000500000000018ACAF0AF8000000000000000800004000020
000180000C000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "(5S,8S,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-1
0,13-dimethyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene
-3,11-dione"
    },
    {
      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 "(5S,8S,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxy-1-oxoeth
yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenant
hrene-3,11-dione"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "(5S,8S,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-1
0,13-dimethyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene
-3,11-dione"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "(5S,8S,9S,10S,13S,14S,17R)-10,13-dimethyl-17-oxidanyl-17-(2-
oxidanylethanoyl)-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanth
rene-3,11-dione"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "(5S,8S,9S,10S,13S,14S,17R)-17-glycoloyl-17-hydroxy-10,13-dim
ethyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11-qu
inone"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(2
6,17(25)11-22)20(15,2)10-16(24)18(14)19/h12,14-15,18,22,26H,3-11H2,1-2H3/t12-,
14-,15-,18+,19-,20-,21-/m0/s1"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "YCLWEYIBFOLMEM-FZPGBCFJSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2011.09.13"
      },
      value fval { 18, 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 { 362209324, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value sval "C21H30O5"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 3624599, 10, -4 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "CC12CCC(=O)CC1CCC3C2C(=O)CC4(C3CCC4(C(=O)CO)O)C"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C
@@]4(C(=O)CO)O)C"
    },
    {
      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 { 917, 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 { 362209324, 10, -6 }
    }
  },
  count {
    heavy-atom 26,
    atom-chiral 7,
    atom-chiral-def 7,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 27
  }
}