PC-Compound ::= {
  id {
    id cid 49852292
  },
  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,
      127,
      128,
      129,
      130,
      131,
      132,
      133,
      134,
      135,
      136,
      137,
      138,
      139,
      140,
      141,
      142,
      143,
      144,
      145,
      146
    },
    element {
      s,
      s,
      s,
      s,
      s,
      s,
      s,
      s,
      na,
      na,
      na,
      na,
      na,
      na,
      na,
      na,
      na,
      na,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      n,
      n,
      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,
      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
    },
    charge {
      {
        aid 9,
        value 1
      },
      {
        aid 10,
        value 1
      },
      {
        aid 11,
        value 1
      },
      {
        aid 12,
        value 1
      },
      {
        aid 13,
        value 1
      },
      {
        aid 14,
        value 1
      },
      {
        aid 15,
        value 1
      },
      {
        aid 16,
        value 1
      },
      {
        aid 17,
        value 1
      },
      {
        aid 18,
        value 1
      },
      {
        aid 42,
        value -1
      },
      {
        aid 47,
        value -1
      },
      {
        aid 50,
        value -1
      },
      {
        aid 53,
        value -1
      },
      {
        aid 56,
        value -1
      },
      {
        aid 59,
        value -1
      },
      {
        aid 62,
        value -1
      },
      {
        aid 65,
        value -1
      }
    }
  },
  bonds {
    aid1 {
      1,
      1,
      1,
      1,
      2,
      2,
      2,
      2,
      3,
      3,
      3,
      3,
      4,
      4,
      4,
      4,
      5,
      5,
      5,
      5,
      6,
      6,
      6,
      6,
      7,
      7,
      7,
      7,
      8,
      8,
      8,
      8,
      19,
      19,
      20,
      20,
      21,
      21,
      22,
      22,
      23,
      23,
      24,
      25,
      25,
      26,
      26,
      27,
      27,
      28,
      28,
      29,
      30,
      30,
      31,
      31,
      32,
      32,
      33,
      34,
      34,
      35,
      35,
      36,
      36,
      37,
      37,
      38,
      39,
      39,
      40,
      41,
      41,
      45,
      46,
      68,
      68,
      69,
      69,
      70,
      70,
      71,
      71,
      71,
      72,
      72,
      73,
      73,
      74,
      75,
      75,
      76,
      76,
      76,
      77,
      77,
      78,
      78,
      79,
      79,
      80,
      81,
      81,
      82,
      82,
      82,
      83,
      83,
      84,
      85,
      85,
      85,
      86,
      86,
      87,
      87,
      88,
      88,
      89,
      89,
      90,
      90,
      91,
      91,
      92,
      92,
      93,
      93,
      94,
      95,
      95,
      96,
      96,
      98,
      98,
      100,
      100,
      101,
      101,
      101
    },
    aid2 {
      42,
      43,
      44,
      68,
      24,
      47,
      48,
      49,
      29,
      50,
      51,
      52,
      53,
      54,
      55,
      69,
      56,
      57,
      58,
      70,
      33,
      59,
      60,
      61,
      38,
      62,
      63,
      64,
      45,
      65,
      66,
      67,
      74,
      75,
      74,
      76,
      71,
      79,
      80,
      81,
      80,
      85,
      72,
      79,
      86,
      82,
      91,
      89,
      94,
      91,
      96,
      78,
      77,
      132,
      83,
      134,
      84,
      135,
      88,
      87,
      139,
      94,
      101,
      93,
      140,
      95,
      141,
      98,
      97,
      142,
      97,
      99,
      143,
      100,
      99,
      73,
      121,
      90,
      133,
      92,
      136,
      72,
      75,
      102,
      73,
      103,
      74,
      104,
      105,
      88,
      106,
      77,
      81,
      107,
      78,
      108,
      80,
      109,
      83,
      110,
      111,
      97,
      112,
      84,
      86,
      113,
      84,
      114,
      115,
      87,
      89,
      116,
      99,
      117,
      90,
      118,
      119,
      120,
      98,
      122,
      94,
      123,
      92,
      124,
      93,
      125,
      95,
      126,
      127,
      96,
      128,
      100,
      129,
      130,
      131,
      137,
      138,
      144,
      145,
      146
    },
    order {
      single,
      double,
      double,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      double,
      double,
      single,
      double,
      double,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      double,
      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,
      double,
      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,
      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 71,
      above 21,
      top 72,
      bottom 75,
      below 102,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 72,
      above 24,
      top 71,
      bottom 73,
      below 103,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 73,
      above 68,
      top 74,
      bottom 72,
      below 104,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 74,
      above 19,
      top 73,
      bottom 20,
      below 105,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 75,
      above 19,
      top 71,
      bottom 88,
      below 106,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 76,
      above 20,
      top 77,
      bottom 81,
      below 107,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 77,
      above 30,
      top 76,
      bottom 78,
      below 108,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 78,
      above 29,
      top 80,
      bottom 77,
      below 109,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 79,
      above 21,
      top 83,
      bottom 25,
      below 110,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 80,
      above 22,
      top 23,
      bottom 78,
      below 111,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 81,
      above 22,
      top 97,
      bottom 76,
      below 112,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 82,
      above 26,
      top 84,
      bottom 86,
      below 113,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 83,
      above 31,
      top 79,
      bottom 84,
      below 114,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 84,
      above 32,
      top 82,
      bottom 83,
      below 115,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 85,
      above 23,
      top 87,
      bottom 89,
      below 116,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 86,
      above 25,
      top 82,
      bottom 99,
      below 117,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 87,
      above 34,
      top 85,
      bottom 90,
      below 118,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 89,
      above 27,
      top 85,
      bottom 98,
      below 122,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 90,
      above 69,
      top 94,
      bottom 87,
      below 123,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 91,
      above 26,
      top 28,
      bottom 92,
      below 124,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 92,
      above 70,
      top 91,
      bottom 93,
      below 125,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 93,
      above 36,
      top 95,
      bottom 92,
      below 126,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 94,
      above 27,
      top 90,
      bottom 35,
      below 127,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 95,
      above 37,
      top 93,
      bottom 96,
      below 128,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 96,
      above 28,
      top 95,
      bottom 100,
      below 129,
      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,
        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,
        127,
        128,
        129,
        130,
        131,
        132,
        133,
        134,
        135,
        136,
        137,
        138,
        139,
        140,
        141,
        142,
        143,
        144,
        145,
        146
      },
      conformers {
        {
          x {
            { 77942, 10, -4 },
            { 60622, 10, -4 },
            { 143923, 10, -4 },
            { 148923, 10, -4 },
            { 69282, 10, -4 },
            { 105263, 10, -4 },
            { 178923, 10, -4 },
            { 1732, 10, -3 },
            { 69282, 10, -4 },
            { 43301, 10, -4 },
            { 158923, 10, -4 },
            { 148923, 10, -4 },
            { 77942, 10, -4 },
            { 113923, 10, -4 },
            { 193923, 10, -4 },
            { 0, 10, 0 },
            { 94462, 10, -4 },
            { 94462, 10, -4 },
            { 95263, 10, -4 },
            { 103923, 10, -4 },
            { 69282, 10, -4 },
            { 128923, 10, -4 },
            { 143923, 10, -4 },
            { 69282, 10, -4 },
            { 77942, 10, -4 },
            { 69282, 10, -4 },
            { 163923, 10, -4 },
            { 51962, 10, -4 },
            { 133923, 10, -4 },
            { 113924, 10, -4 },
            { 51962, 10, -4 },
            { 51962, 10, -4 },
            { 95263, 10, -4 },
            { 133923, 10, -4 },
            { 163923, 10, -4 },
            { 51962, 10, -4 },
            { 34641, 10, -4 },
            { 173923, 10, -4 },
            { 118923, 10, -4 },
            { 103923, 10, -4 },
            { 86602, 10, -4 },
            { 69282, 10, -4 },
            { 82942, 10, -4 },
            { 72942, 10, -4 },
            { 25981, 10, -4 },
            { 95263, 10, -4 },
            { 51962, 10, -4 },
            { 55622, 10, -4 },
            { 65622, 10, -4 },
            { 153923, 10, -4 },
            { 143923, 10, -4 },
            { 143923, 10, -4 },
            { 153923, 10, -4 },
            { 140263, 10, -4 },
            { 157583, 10, -4 },
            { 69282, 10, -4 },
            { 79282, 10, -4 },
            { 59282, 10, -4 },
            { 105263, 10, -4 },
            { 115263, 10, -4 },
            { 105263, 10, -4 },
            { 183923, 10, -4 },
            { 187583, 10, -4 },
            { 170263, 10, -4 },
            { 866, 10, -3 },
            { 1232, 10, -3 },
            { 2232, 10, -3 },
            { 86602, 10, -4 },
            { 143923, 10, -4 },
            { 69282, 10, -4 },
            { 77942, 10, -4 },
            { 77942, 10, -4 },
            { 86602, 10, -4 },
            { 95263, 10, -4 },
            { 86602, 10, -4 },
            { 113923, 10, -4 },
            { 118923, 10, -4 },
            { 128923, 10, -4 },
            { 69282, 10, -4 },
            { 133923, 10, -4 },
            { 118923, 10, -4 },
            { 69282, 10, -4 },
            { 60622, 10, -4 },
            { 60622, 10, -4 },
            { 148923, 10, -4 },
            { 77942, 10, -4 },
            { 143923, 10, -4 },
            { 86602, 10, -4 },
            { 158923, 10, -4 },
            { 148923, 10, -4 },
            { 60622, 10, -4 },
            { 60622, 10, -4 },
            { 51962, 10, -4 },
            { 158923, 10, -4 },
            { 43301, 10, -4 },
            { 43301, 10, -4 },
            { 113923, 10, -4 },
            { 163923, 10, -4 },
            { 86602, 10, -4 },
            { 34641, 10, -4 },
            { 173923, 10, -4 },
            { 72573, 10, -4 },
            { 72573, 10, -4 },
            { 91972, 10, -4 },
            { 95263, 10, -4 },
            { 91972, 10, -4 },
            { 110823, 10, -4 },
            { 112723, 10, -4 },
            { 135123, 10, -4 },
            { 63913, 10, -4 },
            { 137023, 10, -4 },
            { 122023, 10, -4 },
            { 74651, 10, -4 },
            { 60622, 10, -4 },
            { 60622, 10, -4 },
            { 152023, 10, -4 },
            { 83312, 10, -4 },
            { 140823, 10, -4 },
            { 80497, 10, -4 },
            { 84482, 10, -4 },
            { 91972, 10, -4 },
            { 165123, 10, -4 },
            { 152023, 10, -4 },
            { 60622, 10, -4 },
            { 60622, 10, -4 },
            { 46592, 10, -4 },
            { 155823, 10, -4 },
            { 37932, 10, -4 },
            { 43301, 10, -4 },
            { 158097, 10, -4 },
            { 165, 10, -1 },
            { 117024, 10, -4 },
            { 137723, 10, -4 },
            { 46592, 10, -4 },
            { 46592, 10, -4 },
            { 74651, 10, -4 },
            { 38626, 10, -4 },
            { 30656, 10, -4 },
            { 130823, 10, -4 },
            { 46592, 10, -4 },
            { 34641, 10, -4 },
            { 115823, 10, -4 },
            { 91972, 10, -4 },
            { 173923, 10, -4 },
            { 180123, 10, -4 },
            { 173923, 10, -4 }
          },
          y {
            { 12, 10, 0 },
            { 1, 10, 1 },
            { 8768, 10, -3 },
            { 148301, 10, -4 },
            { 15, 10, -1 },
            { 7, 10, 0 },
            { 9634, 10, -3 },
            { 45, 10, -1 },
            { 135, 10, -1 },
            { 1, 10, 1 },
            { 79019, 10, -4 },
            { 165622, 10, -4 },
            { 0, 10, 0 },
            { 55, 10, -1 },
            { 8768, 10, -3 },
            { 45, 10, -1 },
            { 185622, 10, -4 },
            { 210622, 10, -4 },
            { 9, 10, 0 },
            { 105, 10, -1 },
            { 85, 10, -1 },
            { 11366, 10, -3 },
            { 105, 10, -1 },
            { 105, 10, -1 },
            { 7, 10, 0 },
            { 45, 10, -1 },
            { 122321, 10, -4 },
            { 45, 10, -1 },
            { 8768, 10, -3 },
            { 8768, 10, -3 },
            { 75, 10, -1 },
            { 55, 10, -1 },
            { 7, 10, 0 },
            { 122321, 10, -4 },
            { 139641, 10, -4 },
            { 15, 10, -1 },
            { 25, 10, -1 },
            { 105, 10, -1 },
            { 130981, 10, -4 },
            { 122321, 10, -4 },
            { 45, 10, -1 },
            { 125, 10, -1 },
            { 12866, 10, -3 },
            { 11134, 10, -3 },
            { 4, 10, 0 },
            { 6, 10, 0 },
            { 95, 10, -1 },
            { 10866, 10, -3 },
            { 9134, 10, -3 },
            { 8768, 10, -3 },
            { 7768, 10, -3 },
            { 9768, 10, -3 },
            { 156962, 10, -4 },
            { 153301, 10, -4 },
            { 143301, 10, -4 },
            { 5, 10, -1 },
            { 15, 10, -1 },
            { 15, 10, -1 },
            { 6, 10, 0 },
            { 7, 10, 0 },
            { 8, 10, 0 },
            { 8768, 10, -3 },
            { 10134, 10, -3 },
            { 9134, 10, -3 },
            { 5, 10, 0 },
            { 3634, 10, -3 },
            { 5366, 10, -3 },
            { 115, 10, -1 },
            { 139641, 10, -4 },
            { 25, 10, -1 },
            { 9, 10, 0 },
            { 1, 10, 1 },
            { 105, 10, -1 },
            { 1, 10, 1 },
            { 85, 10, -1 },
            { 105, 10, -1 },
            { 9634, 10, -3 },
            { 9634, 10, -3 },
            { 75, 10, -1 },
            { 105, 10, -1 },
            { 11366, 10, -3 },
            { 55, 10, -1 },
            { 7, 10, 0 },
            { 6, 10, 0 },
            { 11366, 10, -3 },
            { 6, 10, 0 },
            { 122321, 10, -4 },
            { 75, 10, -1 },
            { 11366, 10, -3 },
            { 130981, 10, -4 },
            { 4, 10, 0 },
            { 3, 10, 0 },
            { 25, 10, -1 },
            { 130981, 10, -4 },
            { 3, 10, 0 },
            { 4, 10, 0 },
            { 122321, 10, -4 },
            { 105, 10, -1 },
            { 55, 10, -1 },
            { 45, 10, -1 },
            { 139641, 10, -4 },
            { 931, 10, -2 },
            { 969, 10, -2 },
            { 1081, 10, -2 },
            { 1062, 10, -2 },
            { 819, 10, -2 },
            { 110369, 10, -4 },
            { 9634, 10, -3 },
            { 9634, 10, -3 },
            { 781, 10, -2 },
            { 110369, 10, -4 },
            { 11903, 10, -3 },
            { 519, 10, -2 },
            { 762, 10, -2 },
            { 538, 10, -2 },
            { 108291, 10, -4 },
            { 631, 10, -2 },
            { 116951, 10, -4 },
            { 76077, 10, -4 },
            { 69174, 10, -4 },
            { 1181, 10, -2 },
            { 11366, 10, -3 },
            { 13635, 10, -3 },
            { 462, 10, -2 },
            { 238, 10, -2 },
            { 219, 10, -2 },
            { 13635, 10, -3 },
            { 331, 10, -2 },
            { 462, 10, -2 },
            { 102879, 10, -4 },
            { 98894, 10, -4 },
            { 82311, 10, -4 },
            { 139641, 10, -4 },
            { 719, 10, -2 },
            { 581, 10, -2 },
            { 281, 10, -2 },
            { 4975, 10, -3 },
            { 4975, 10, -3 },
            { 12769, 10, -3 },
            { 119, 10, -2 },
            { 188, 10, -2 },
            { 13635, 10, -3 },
            { 419, 10, -2 },
            { 133441, 10, -4 },
            { 139641, 10, -4 },
            { 145841, 10, -4 }
          },
          style {
            annotation {
              wedge-up,
              wedge-down,
              wedge-up,
              wedge-up,
              wedge-down,
              wedge-down,
              wedge-up,
              wedge-down,
              wedge-down,
              wedge-up,
              wedge-down,
              wedge-up,
              wedge-up,
              wedge-down,
              wedge-up,
              wedge-down,
              wedge-down,
              wedge-down,
              wedge-up,
              wedge-down,
              wedge-down,
              wedge-up,
              wedge-up,
              wedge-down,
              wedge-up
            },
            aid1 {
              71,
              72,
              73,
              74,
              75,
              76,
              77,
              78,
              79,
              80,
              81,
              82,
              83,
              84,
              85,
              86,
              87,
              89,
              90,
              91,
              92,
              93,
              94,
              95,
              96
            },
            aid2 {
              21,
              24,
              68,
              20,
              88,
              20,
              30,
              29,
              21,
              23,
              97,
              26,
              31,
              32,
              23,
              99,
              34,
              98,
              69,
              26,
              70,
              36,
              35,
              37,
              100
            }
          }
        }
      }
    }
  },
  charge 2,
  props {
    {
      urn {
        label "Compound",
        name "Canonicalized",
        datatype uint,
        release "2010.09.21"
      },
      value ival 1
    },
    {
      urn {
        label "Compound Complexity",
        datatype double,
        implementation "E_COMPLEXITY",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value fval { 334, 10, 1 }
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Acceptor",
        datatype uint,
        implementation "E_NHACCEPTORS",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value ival 52
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Donor",
        datatype uint,
        implementation "E_NHDONORS",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value ival 11
    },
    {
      urn {
        label "Count",
        name "Rotatable Bond",
        datatype uint,
        implementation "E_NROTBONDS",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value ival 22
    },
    {
      urn {
        label "Fingerprint",
        name "SubStructure Keys",
        datatype fingerprint,
        parameters "extended 2",
        implementation "E_SCREEN",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value binary '00000371F07B3E30780000000000000000000000000000000000244891
224000000000000000001E0010480000083CF18007020800400600080000900832000000000000
000081400000131016008004234000073000070001FA7C0D400000000000000000000000000000
0000000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "decasodium;[(2R,3R,4S,5S,6R)-6-carboxy-5-[(2R,3R,4R,5R,6R)-5
-[(2R,3R,4R,5S,6S)-6-carboxy-5-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfonatoami
no)-6-(sulfonatooxymethyl)tetrahydropyran-2-yl]oxy-3,4-dihydroxy-tetrahydropyr
an-2-yl]oxy-3-(sulfonatoamino)-4-sulfonatooxy-6-(sulfonatooxymethyl)tetrahydro
pyran-2-yl]oxy-4-hydroxy-2-[(2R,3S,4R,5R,6S)-4-hydroxy-6-methoxy-5-(sulfonatoa
mino)-2-(sulfonatooxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3-yl]
 sulfate"
    },
    {
      urn {
        label "IUPAC Name",
        name "CAS-like Style",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "decasodium;[(2R,3R,4S,5S,6R)-6-carboxy-5-[[(2R,3R,4R,5R,6R)-
5-[[(2R,3R,4R,5S,6S)-6-carboxy-5-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfonato
amino)-6-(sulfonatooxymethyl)-2-oxanyl]oxy]-3,4-dihydroxy-2-oxanyl]oxy]-3-(sul
fonatoamino)-4-sulfonatooxy-6-(sulfonatooxymethyl)-2-oxanyl]oxy]-4-hydroxy-2-[
[(2R,3S,4R,5R,6S)-4-hydroxy-6-methoxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl
)-3-oxanyl]oxy]-3-oxanyl] sulfate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "decasodium;[(2R,3R,4S,5S,6R)-6-carboxy-5-[(2R,3R,4R,5R,6R)-5
-[(2R,3R,4R,5S,6S)-6-carboxy-5-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfonatoami
no)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3-(sulfonat
oamino)-4-sulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-hydroxy-2-[(2R,3S
,4R,5R,6S)-4-hydroxy-6-methoxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3
-yl]oxyoxan-3-yl] sulfate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "decasodium;[(2R,3R,4R,5R,6R)-5-[(2R,3R,4R,5S,6S)-5-[(2R,3R,4
R,5S,6R)-4,5-bis(oxidanyl)-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]
oxy-6-carboxy-3,4-bis(oxidanyl)oxan-2-yl]oxy-2-[(2R,3S,4S,5R,6R)-2-carboxy-6-[
(2R,3S,4R,5R,6S)-6-methoxy-4-oxidanyl-5-(sulfonatoamino)-2-(sulfonatooxymethyl
)oxan-3-yl]oxy-4-oxidanyl-5-sulfonatooxy-oxan-3-yl]oxy-3-(sulfonatoamino)-6-(s
ulfonatooxymethyl)oxan-4-yl] sulfate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "decasodium;[(2R,3R,4S,5S,6R)-6-carboxy-5-[(2R,3R,4R,5R,6R)-5
-[(2R,3R,4R,5S,6S)-6-carboxy-5-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(sulfatomethy
l)-3-(sulfonatoamino)tetrahydropyran-2-yl]oxy-3,4-dihydroxy-tetrahydropyran-2-
yl]oxy-4-sulfato-6-(sulfatomethyl)-3-(sulfonatoamino)tetrahydropyran-2-yl]oxy-
4-hydroxy-2-[(2R,3S,4R,5R,6S)-4-hydroxy-6-methoxy-2-(sulfatomethyl)-5-(sulfona
toamino)tetrahydropyran-3-yl]oxy-tetrahydropyran-3-yl] sulfate"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "InChI=1S/C31H53N3O49S8.10Na/c1-69-27-9(33-85(48,49)50)13(37)
17(6(74-27)3-71-88(57,58)59)76-31-22(83-91(66,67)68)16(40)21(24(81-31)26(43)44
)79-29-10(34-86(51,52)53)19(82-90(63,64)65)18(7(75-29)4-72-89(60,61)62)77-30-1
5(39)14(38)20(23(80-30)25(41)42)78-28-8(32-84(45,46)47)12(36)11(35)5(73-28)2-7
0-87(54,55)56;;;;;;;;;;/h5-24,27-40H,2-4H2,1H3,(H,41,42)(H,43,44)(H,45,46,47)(
H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,6
7,68);;;;;;;;;;/q;10*+1/p-8/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18
-,19-,20+,21+,22-,23+,24-,27+,28-,29-,30-,31-;;;;;;;;;;/m1........../s1"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "XEKSTYNIJLDDAZ-JASSWCPGSA-F"
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 1728786426, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value sval "C31H45N3Na10O49S8+2"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 1730097393, 10, -6 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "COC1C(C(C(C(O1)COS(=O)(=O)[O-])OC2C(C(C(C(O2)C(=O)O)OC3C(C(C
(C(O3)COS(=O)(=O)[O-])OC4C(C(C(C(O4)C(=O)O)OC5C(C(C(C(O5)COS(=O)(=O)[O-])O)O)N
S(=O)(=O)[O-])O)O)OS(=O)(=O)[O-])NS(=O)(=O)[O-])O)OS(=O)(=O)[O-])O)NS(=O)(=O)[
O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COS(=O)(=O)[O-])O[C@H]
2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COS
(=O)(=O)[O-])O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O[C@@H]5[C@@H]([C@H]([
C@@H]([C@H](O5)COS(=O)(=O)[O-])O)O)NS(=O)(=O)[O-])O)O)OS(=O)(=O)[O-])NS(=O)(=O
)[O-])O)OS(=O)(=O)[O-])O)NS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[N
a+].[Na+].[Na+].[Na+]"
    },
    {
      urn {
        label "Topological",
        name "Polar Surface Area",
        datatype double,
        implementation "E_TPSA",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value fval { 895, 10, 0 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 1728786426, 10, -6 }
    }
  },
  count {
    heavy-atom 101,
    atom-chiral 25,
    atom-chiral-def 25,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 11,
    tautomers 1
  }
}