PC-Compound ::= {
  id {
    id cid 25241468
  },
  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,
      69,
      70,
      71,
      72,
      73,
      74,
      75,
      76,
      77,
      78,
      79,
      80,
      81,
      82,
      83,
      84,
      85,
      86,
      87,
      88,
      89,
      90,
      91,
      92,
      93,
      94,
      95,
      96,
      97,
      98,
      99,
      100,
      101,
      102,
      103,
      104,
      105,
      106,
      107,
      108,
      109,
      110,
      111,
      112,
      113,
      114,
      115,
      116,
      117,
      118,
      119,
      120,
      121,
      122,
      123,
      124,
      125,
      126
    },
    element {
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      n,
      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,
      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,
      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
    },
    isotope {
      {
        aid 58,
        value 2
      },
      {
        aid 59,
        value 2
      },
      {
        aid 60,
        value 2
      },
      {
        aid 61,
        value 2
      },
      {
        aid 62,
        value 2
      },
      {
        aid 63,
        value 2
      },
      {
        aid 64,
        value 2
      },
      {
        aid 65,
        value 2
      },
      {
        aid 66,
        value 2
      },
      {
        aid 67,
        value 2
      },
      {
        aid 68,
        value 2
      },
      {
        aid 69,
        value 2
      },
      {
        aid 70,
        value 2
      },
      {
        aid 71,
        value 2
      },
      {
        aid 72,
        value 2
      },
      {
        aid 73,
        value 2
      },
      {
        aid 74,
        value 2
      },
      {
        aid 75,
        value 2
      },
      {
        aid 76,
        value 2
      },
      {
        aid 77,
        value 2
      },
      {
        aid 78,
        value 2
      },
      {
        aid 79,
        value 2
      },
      {
        aid 80,
        value 2
      },
      {
        aid 81,
        value 2
      },
      {
        aid 82,
        value 2
      },
      {
        aid 83,
        value 2
      },
      {
        aid 84,
        value 2
      },
      {
        aid 85,
        value 2
      },
      {
        aid 86,
        value 2
      },
      {
        aid 87,
        value 2
      },
      {
        aid 88,
        value 2
      },
      {
        aid 89,
        value 2
      },
      {
        aid 90,
        value 2
      },
      {
        aid 91,
        value 2
      },
      {
        aid 92,
        value 2
      },
      {
        aid 93,
        value 2
      },
      {
        aid 94,
        value 2
      },
      {
        aid 95,
        value 2
      },
      {
        aid 96,
        value 2
      },
      {
        aid 97,
        value 2
      },
      {
        aid 98,
        value 2
      },
      {
        aid 99,
        value 2
      },
      {
        aid 100,
        value 2
      },
      {
        aid 101,
        value 2
      },
      {
        aid 102,
        value 2
      },
      {
        aid 103,
        value 2
      },
      {
        aid 104,
        value 2
      },
      {
        aid 105,
        value 2
      },
      {
        aid 106,
        value 2
      },
      {
        aid 107,
        value 2
      },
      {
        aid 108,
        value 2
      },
      {
        aid 109,
        value 2
      },
      {
        aid 110,
        value 2
      },
      {
        aid 111,
        value 2
      },
      {
        aid 112,
        value 2
      },
      {
        aid 113,
        value 2
      },
      {
        aid 114,
        value 2
      },
      {
        aid 115,
        value 2
      },
      {
        aid 116,
        value 2
      },
      {
        aid 117,
        value 2
      },
      {
        aid 118,
        value 2
      },
      {
        aid 119,
        value 2
      },
      {
        aid 120,
        value 2
      },
      {
        aid 121,
        value 2
      },
      {
        aid 122,
        value 2
      },
      {
        aid 123,
        value 2
      },
      {
        aid 124,
        value 2
      },
      {
        aid 125,
        value 2
      },
      {
        aid 126,
        value 2
      }
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      3,
      4,
      4,
      5,
      5,
      6,
      6,
      7,
      8,
      8,
      9,
      10,
      10,
      11,
      12,
      13,
      13,
      13,
      14,
      14,
      14,
      15,
      15,
      15,
      15,
      16,
      16,
      17,
      17,
      18,
      19,
      19,
      20,
      20,
      20,
      21,
      21,
      21,
      22,
      22,
      22,
      23,
      23,
      23,
      23,
      24,
      25,
      25,
      25,
      26,
      26,
      26,
      27,
      27,
      28,
      28,
      29,
      29,
      30,
      30,
      30,
      31,
      31,
      31,
      33,
      33,
      33,
      34,
      34,
      34,
      35,
      35,
      35,
      36,
      36,
      37,
      37,
      37,
      38,
      38,
      38,
      39,
      39,
      40,
      41,
      41,
      41,
      42,
      42,
      44,
      44,
      45,
      45,
      45,
      46,
      46,
      46,
      47,
      47,
      47,
      48,
      48,
      48,
      49,
      49,
      49,
      49,
      50,
      50,
      50,
      51,
      53,
      53,
      53,
      54,
      54,
      54,
      55,
      55,
      55,
      56,
      56,
      57,
      57
    },
    aid2 {
      14,
      18,
      16,
      45,
      19,
      46,
      18,
      85,
      33,
      43,
      27,
      55,
      24,
      28,
      114,
      32,
      42,
      123,
      43,
      52,
      30,
      32,
      35,
      16,
      19,
      58,
      17,
      18,
      22,
      59,
      17,
      60,
      61,
      62,
      24,
      20,
      63,
      21,
      64,
      65,
      31,
      41,
      66,
      67,
      68,
      69,
      25,
      26,
      36,
      70,
      32,
      27,
      71,
      72,
      29,
      73,
      74,
      28,
      75,
      29,
      76,
      77,
      78,
      34,
      43,
      79,
      44,
      80,
      81,
      37,
      40,
      82,
      38,
      83,
      84,
      39,
      86,
      87,
      40,
      88,
      42,
      48,
      89,
      39,
      90,
      91,
      92,
      93,
      50,
      94,
      95,
      96,
      47,
      97,
      51,
      53,
      98,
      99,
      100,
      103,
      104,
      105,
      52,
      101,
      102,
      106,
      107,
      108,
      51,
      52,
      54,
      109,
      110,
      111,
      112,
      113,
      115,
      116,
      117,
      56,
      118,
      119,
      120,
      121,
      122,
      57,
      124,
      125,
      126
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      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,
      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,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      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,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 14,
      above 1,
      top 16,
      bottom 19,
      below 58,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 15,
      above 17,
      top 22,
      bottom 18,
      below 59,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 16,
      above 2,
      top 17,
      bottom 14,
      below 60,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 18,
      above 1,
      top 15,
      bottom 4,
      below 24,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 19,
      above 3,
      top 20,
      bottom 14,
      below 63,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 21,
      above 20,
      top 41,
      bottom 31,
      below 66,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 23,
      above 25,
      top 26,
      bottom 36,
      below 70,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 27,
      above 6,
      top 28,
      bottom 25,
      below 75,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 28,
      above 8,
      top 27,
      bottom 29,
      below 76,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 30,
      above 13,
      top 34,
      bottom 43,
      below 79,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 33,
      above 5,
      top 40,
      bottom 37,
      below 82,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 37,
      above 33,
      top 42,
      bottom 48,
      below 89,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 42,
      above 10,
      top 47,
      bottom 37,
      below 97,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 49,
      above 51,
      top 54,
      bottom 52,
      below 109,
      parity counterclockwise,
      type tetrahedral
    },
    planar {
      left 36,
      ltop 23,
      lbottom 88,
      right 40,
      rtop 33,
      rbottom 50,
      parity any,
      type planar
    },
    planar {
      left 44,
      ltop 31,
      lbottom 53,
      right 51,
      rtop 113,
      rbottom 49,
      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,
        69,
        70,
        71,
        72,
        73,
        74,
        75,
        76,
        77,
        78,
        79,
        80,
        81,
        82,
        83,
        84,
        85,
        86,
        87,
        88,
        89,
        90,
        91,
        92,
        93,
        94,
        95,
        96,
        97,
        98,
        99,
        100,
        101,
        102,
        103,
        104,
        105,
        106,
        107,
        108,
        109,
        110,
        111,
        112,
        113,
        114,
        115,
        116,
        117,
        118,
        119,
        120,
        121,
        122,
        123,
        124,
        125,
        126
      },
      conformers {
        {
          x {
            { 98692, 10, -4 },
            { 86423, 10, -4 },
            { 71713, 10, -4 },
            { 100925, 10, -4 },
            { 97797, 10, -4 },
            { 77224, 10, -4 },
            { 124674, 10, -4 },
            { 59071, 10, -4 },
            { 133334, 10, -4 },
            { 69519, 10, -4 },
            { 116352, 10, -4 },
            { 54818, 10, -4 },
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            { 90032, 10, -4 },
            { 10747, 10, -3 },
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            { 98692, 10, -4 },
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            { 81372, 10, -4 },
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            { 74301, 10, -4 },
            { 112537, 10, -4 },
            { 79605, 10, -4 },
            { 116013, 10, -4 },
            { 83832, 10, -4 },
            { 69643, 10, -4 },
            { 78096, 10, -4 },
            { 68134, 10, -4 },
            { 63908, 10, -4 },
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            { 59301, 10, -4 },
            { 92792, 10, -4 },
            { 69124, 10, -4 },
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            { 86218, 10, -4 },
            { 5223, 10, -3 },
            { 97731, 10, -4 },
            { 49642, 10, -4 },
            { 61889, 10, -4 },
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            { 5853, 10, -3 },
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            { 63325, 10, -4 },
            { 30413, 10, -4 },
            { 2, 10, 0 },
            { 28226, 10, -4 }
          },
          y {
            { -26384, 10, -4 },
            { -40912, 10, -4 },
            { -23796, 10, -4 },
            { -13723, 10, -4 },
            { -4051, 10, -4 },
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            { -2703, 10, -3 },
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            { -31541, 10, -4 },
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            { -36654, 10, -4 },
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            { -36384, 10, -4 },
            { -43455, 10, -4 },
            { -40163, 10, -4 },
            { 21608, 10, -4 },
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            { 20737, 10, -4 },
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            { 37991, 10, -4 },
            { 28928, 10, -4 },
            { -6384, 10, -4 },
            { -43455, 10, -4 },
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            { -32571, 10, -4 },
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            { 44168, 10, -4 },
            { 31549, 10, -4 },
            { 25372, 10, -4 },
            { -2134, 10, -4 },
            { -4506, 10, -3 },
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            { 333, 10, -4 },
            { 8986, 10, -4 },
            { 3616, 10, -4 },
            { -7618, 10, -4 },
            { -6384, 10, -4 },
            { -11753, 10, -4 },
            { 9026, 10, -4 },
            { -10591, 10, -4 },
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            { 13986, 10, -4 },
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            { -1983, 10, -4 },
            { -53402, 10, -4 },
            { -47592, 10, -4 },
            { -53967, 10, -4 },
            { -493, 10, -3 },
            { -103, 10, -2 },
            { -796, 10, -3 },
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            { -14677, 10, -4 },
            { -18124, 10, -4 },
            { -25208, 10, -4 },
            { -28214, 10, -4 },
            { -17178, 10, -4 },
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            { 16126, 10, -4 },
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            { -30635, 10, -4 },
            { -20948, 10, -4 },
            { -26916, 10, -4 },
            { -14705, 10, -4 },
            { 58117, 10, -4 },
            { 59639, 10, -4 },
            { 49482, 10, -4 },
            { 1429, 10, -4 },
            { -13248, 10, -4 },
            { -25658, 10, -4 },
            { -3256, 10, -3 }
          },
          style {
            annotation {
              wedge-down,
              wedge-down,
              wedge-down,
              wedge-down,
              wedge-down,
              wedge-up,
              wedge-down,
              wedge-down,
              wedge-up,
              wedge-up,
              wedge-down,
              crossed,
              wedge-down,
              wedge-down,
              wedge-up
            },
            aid1 {
              14,
              15,
              16,
              18,
              19,
              21,
              23,
              27,
              28,
              30,
              33,
              36,
              37,
              42,
              49
            },
            aid2 {
              58,
              22,
              2,
              4,
              3,
              41,
              36,
              6,
              8,
              79,
              40,
              40,
              48,
              10,
              54
            }
          }
        }
      }
    }
  },
  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 "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value fval { 148, 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 12
    },
    {
      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 3
    },
    {
      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 7
    },
    {
      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 '00000371F07E3C000000000000000000000000000000000000003C4880
000000000000000000001E00000800000D3CE180060208030006008802A1D21802000000200000
080801C8000813141600A12407500007A6009F2003D8ECF4CE0000000000000000400002000000
8000000000000000'H
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "nist.gov",
        release "2012.02.08"
      },
      value sval "InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)4
0-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(
6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36
-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21?/t26-,28+,29+,30-,31+,32-
,33+,34-,36+,37-,38-,39-,40+,44+/m0/s1/i1D2,2D3,3D3,4D3,5D3,6D3,7D3,8D3,9D3,10
D,11D2,12D2,13D2,14D2,15D2,16D2,17D2,18D2,19D,20D2,21D,22D2,23D2,24D2,26D,28D,
29D,30D,31D,32D,33D,34D,36D,37D,38D,39D,40D,46D,47D,52D"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "nist.gov",
        release "2012.02.08"
      },
      value sval "QJJXYPPXXYFBGM-QBOHUSECSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.02.08"
      },
      value fval { 27, 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 { 872915072, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value sval "C44H69NO12"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 873443323, 10, -6 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "CC1CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC(=O)C(C=C
(C1)C)CC=C)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OC"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "[2H]/C/1=C(\C([C@](C([C@]([C@@]2([C@@](C([C@@]([C@@](O2)(C(=
O)C(=O)N3[C@](C(=O)O[C@@]([C@]([C@@](C(C(=O)[C@]1([2H])C([2H])([2H])C(=C([2H])
[2H])[2H])([2H])[2H])([2H])O[2H])([2H])C([2H])([2H])[2H])([2H])C(=C([2H])[C@]4
(C([C@@]([C@](C(C4([2H])[2H])([2H])[2H])([2H])O[2H])([2H])OC([2H])([2H])[2H])(
[2H])[2H])[2H])C([2H])([2H])[2H])(C(C(C(C3([2H])[2H])([2H])[2H])([2H])[2H])([2
H])[2H])[2H])O[2H])([2H])C([2H])([2H])[2H])([2H])[2H])([2H])OC([2H])([2H])[2H]
)[2H])([2H])OC([2H])([2H])[2H])([2H])[2H])([2H])C([2H])([2H])[2H])([2H])[2H])/
C([2H])([2H])[2H]"
    },
    {
      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 { 178, 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 { 872915072, 10, -6 }
    }
  },
  count {
    heavy-atom 57,
    atom-chiral 14,
    atom-chiral-def 14,
    atom-chiral-undef 0,
    bond-chiral 2,
    bond-chiral-def 1,
    bond-chiral-undef 1,
    isotope-atom 69,
    covalent-unit 1,
    tautomers 5
  }
}