PC-Compound ::= {
  id {
    id cid 14202
  },
  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,
      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,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      4,
      4,
      5,
      6,
      7,
      7,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      10,
      11,
      11,
      12,
      12,
      12,
      13,
      13,
      13,
      14,
      15,
      15,
      15,
      16,
      16,
      17,
      17,
      17,
      18,
      18,
      18,
      19,
      19,
      19,
      20,
      21,
      22,
      22,
      22,
      23,
      23,
      24,
      24,
      25,
      25,
      26,
      26,
      28,
      29,
      29,
      29,
      30,
      30,
      30,
      31,
      31,
      31,
      32,
      32,
      32
    },
    aid2 {
      11,
      54,
      14,
      55,
      21,
      25,
      28,
      27,
      28,
      8,
      11,
      12,
      18,
      9,
      13,
      33,
      10,
      17,
      34,
      14,
      15,
      35,
      16,
      21,
      14,
      36,
      37,
      16,
      38,
      39,
      40,
      20,
      22,
      23,
      41,
      42,
      19,
      43,
      44,
      45,
      46,
      47,
      20,
      48,
      49,
      24,
      25,
      50,
      51,
      52,
      26,
      53,
      27,
      56,
      57,
      58,
      27,
      59,
      29,
      30,
      31,
      32,
      66,
      67,
      68,
      63,
      64,
      65,
      60,
      61,
      62
    },
    order {
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      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,
      double,
      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
    }
  },
  stereo {
    tetrahedral {
      center 7,
      above 8,
      top 11,
      bottom 12,
      below 18,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 8,
      above 7,
      top 9,
      bottom 13,
      below 33,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 9,
      above 8,
      top 10,
      bottom 17,
      below 34,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 10,
      above 9,
      top 14,
      bottom 15,
      below 35,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 11,
      above 1,
      top 7,
      bottom 16,
      below 21,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 14,
      above 2,
      top 10,
      bottom 12,
      below 40,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 15,
      above 10,
      top 20,
      bottom 22,
      below 23,
      parity any,
      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,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        66,
        67,
        68
      },
      conformers {
        {
          x {
            { 80319, 10, -4 },
            { 4795, 10, -3 },
            { 90465, 10, -4 },
            { 108722, 10, -4 },
            { 2, 10, 0 },
            { 118879, 10, -4 },
            { 73931, 10, -4 },
            { 73931, 10, -4 },
            { 65271, 10, -4 },
            { 5661, 10, -3 },
            { 83393, 10, -4 },
            { 65271, 10, -4 },
            { 83393, 10, -4 },
            { 5661, 10, -3 },
            { 4751, 10, -3 },
            { 89229, 10, -4 },
            { 65431, 10, -4 },
            { 73931, 10, -4 },
            { 56451, 10, -4 },
            { 4743, 10, -3 },
            { 91493, 10, -4 },
            { 47587, 10, -4 },
            { 38242, 10, -4 },
            { 38076, 10, -4 },
            { 100622, 10, -4 },
            { 28763, 10, -4 },
            { 2868, 10, -3 },
            { 117851, 10, -4 },
            { 125951, 10, -4 },
            { 134051, 10, -4 },
            { 131815, 10, -4 },
            { 120087, 10, -4 },
            { 7483, 10, -3 },
            { 72664, 10, -4 },
            { 63972, 10, -4 },
            { 69256, 10, -4 },
            { 61285, 10, -4 },
            { 80883, 10, -4 },
            { 88767, 10, -4 },
            { 5661, 10, -3 },
            { 93838, 10, -4 },
            { 93838, 10, -4 },
            { 67612, 10, -4 },
            { 71523, 10, -4 },
            { 80131, 10, -4 },
            { 73931, 10, -4 },
            { 67731, 10, -4 },
            { 52478, 10, -4 },
            { 6046, 10, -3 },
            { 53787, 10, -4 },
            { 47635, 10, -4 },
            { 41388, 10, -4 },
            { 38361, 10, -4 },
            { 84476, 10, -4 },
            { 4795, 10, -3 },
            { 381, 10, -2 },
            { 97146, 10, -4 },
            { 105074, 10, -4 },
            { 2343, 10, -3 },
            { 125109, 10, -4 },
            { 116451, 10, -4 },
            { 115065, 10, -4 },
            { 126792, 10, -4 },
            { 13545, 10, -3 },
            { 136837, 10, -4 },
            { 137687, 10, -4 },
            { 139073, 10, -4 },
            { 130416, 10, -4 }
          },
          y {
            { 17768, 10, -4 },
            { 10204, 10, -4 },
            { 24063, 10, -4 },
            { 15896, 10, -4 },
            { -25319, 10, -4 },
            { 1866, 10, -4 },
            { 5204, 10, -4 },
            { -4796, 10, -4 },
            { -9796, 10, -4 },
            { -4796, 10, -4 },
            { 8252, 10, -4 },
            { 10204, 10, -4 },
            { -7843, 10, -4 },
            { 5204, 10, -4 },
            { -9864, 10, -4 },
            { 204, 10, -4 },
            { -20211, 10, -4 },
            { 15204, 10, -4 },
            { -25488, 10, -4 },
            { -2028, 10, -3 },
            { 14116, 10, -4 },
            { 136, 10, -4 },
            { -4223, 10, -4 },
            { -25777, 10, -4 },
            { 10032, 10, -4 },
            { -9503, 10, -4 },
            { -20352, 10, -4 },
            { 11813, 10, -4 },
            { 17677, 10, -4 },
            { 23541, 10, -4 },
            { 9577, 10, -4 },
            { 25777, 10, -4 },
            { -13248, 10, -4 },
            { -13989, 10, -4 },
            { -546, 10, -4 },
            { 14954, 10, -4 },
            { 14954, 10, -4 },
            { -13512, 10, -4 },
            { -10935, 10, -4 },
            { 13704, 10, -4 },
            { -3943, 10, -4 },
            { 4352, 10, -4 },
            { -26015, 10, -4 },
            { -19056, 10, -4 },
            { 15204, 10, -4 },
            { 21404, 10, -4 },
            { 15204, 10, -4 },
            { -30248, 10, -4 },
            { -30217, 10, -4 },
            { 88, 10, -4 },
            { 6335, 10, -4 },
            { 183, 10, -4 },
            { 1976, 10, -4 },
            { 22368, 10, -4 },
            { 16404, 10, -4 },
            { -31977, 10, -4 },
            { 4898, 10, -4 },
            { 5718, 10, -4 },
            { -6341, 10, -4 },
            { 29413, 10, -4 },
            { 308, 10, -2 },
            { 22142, 10, -4 },
            { 5941, 10, -4 },
            { 4554, 10, -4 },
            { 13212, 10, -4 },
            { 18519, 10, -4 },
            { 27176, 10, -4 },
            { 28563, 10, -4 }
          },
          style {
            annotation {
              wavy,
              wavy,
              wavy,
              wavy,
              wavy,
              wavy,
              wavy
            },
            aid1 {
              7,
              8,
              9,
              10,
              11,
              14,
              15
            },
            aid2 {
              18,
              33,
              34,
              35,
              21,
              40,
              22
            }
          }
        }
      }
    }
  },
  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 "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value fval { 91, 10, 1 }
    },
    {
      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 2
    },
    {
      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 5
    },
    {
      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 '00000371F0783800000000000000000000000000000180000000306080
000000000060C00000001A00000800000F54A080020208000006008802A0D20802000000200000
080801400048001012000104024000058000080183C8CCF0CF8000000000000000C00006000030
000180000C000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,1
6-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxo-ethyl]
 2,2-dimethylpropanoate"
    },
    {
      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 "2,2-dimethylpropanoic acid
 [2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cy
clopenta[a]phenanthren-17-yl)-2-oxoethyl] ester"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,1
6-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl]
 2,2-dimethylpropanoate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "[2-[10,13-dimethyl-11,17-bis(oxidanyl)-3-oxidanylidene-7,8,9
,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-e
thyl] 2,2-dimethylpropanoate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "2,2-dimethylpropionic acid
 [2-(11,17-dihydroxy-3-keto-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-c
yclopenta[a]phenanthren-17-yl)-2-keto-ethyl] ester"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "nist.gov",
        release "2012.02.08"
      },
      value sval "InChI=1S/C26H36O6/c1-23(2,3)22(30)32-14-20(29)26(31)11-9-18-
17-7-6-15-12-16(27)8-10-24(15,4)21(17)19(28)13-25(18,26)5/h8,10,12,17-19,21,28
,31H,6-7,9,11,13-14H2,1-5H3"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "nist.gov",
        release "2012.02.08"
      },
      value sval "PHEOVVDXTQVHAZ-UHFFFAOYSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.02.08"
      },
      value fval { 38, 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 { 444251189, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value sval "C26H36O6"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 44456044, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "CC12CC(C3C(C1CCC2(C(=O)COC(=O)C(C)(C)C)O)CCC4=CC(=O)C=CC34C)O"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "CC12CC(C3C(C1CCC2(C(=O)COC(=O)C(C)(C)C)O)CCC4=CC(=O)C=CC34C)O"
    },
    {
      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 { 101, 10, 0 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 444251189, 10, -6 }
    }
  },
  count {
    heavy-atom 32,
    atom-chiral 7,
    atom-chiral-def 0,
    atom-chiral-undef 7,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 6
  }
}