5287407
 OpenBabel05082101102D

168176  0  0  1  0  0  0  0  0999 V2000
   11.6573   -5.4795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6573   -1.4795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1932    0.5205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6573   -5.4795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1932    4.5205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6573   -1.4795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1932    4.5205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1932    0.5205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7913   -2.9795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1607   -4.6038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9272    0.5306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3272    3.0205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7816   -3.9829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6932    5.3865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9253   -1.4795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    2.0205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5233   -3.9795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6913   -2.1223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1573   -7.3455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0689    2.0133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5233   -2.9795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0421    2.7064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6908    1.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0073    3.3695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0233   -2.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0233   -6.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0592   -0.9795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5656    3.8918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5233   -3.9795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3442    2.7064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7990    0.0234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0689    2.0133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9253   -5.4795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5311    0.0205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6506   -3.7435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4612    0.5205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0496   -2.9694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6932    7.1186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272   -0.9795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5951    3.0205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6573   -4.4795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7913   -0.9795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6573   -5.4795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1932    1.5205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6573   -2.4795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1932    4.5205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0592    0.0205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1932    3.5205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5233   -3.9795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9253   -1.4795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1573   -6.3455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0689    2.0171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5233   -2.9795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6966    3.6448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9272    0.5306    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0689    3.0239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6573   -2.4795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6573   -5.4795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0592    0.0205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6573   -4.4795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1932    3.5205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7913   -0.9795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1932    4.5205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1932    1.5205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5233   -2.9795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1573   -6.3455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0592   -0.9795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0689    3.0239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5233   -3.9795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6898    3.6448    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7990    0.0272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0689    2.0171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7913   -3.9795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7990    0.0272    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1539   -4.6038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3272    2.0205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7816   -2.9761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6932    5.3865    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0592   -0.9795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3272    3.0205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9253   -4.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6670    0.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6506   -3.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4612    1.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9175   -2.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1932    6.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1932   -1.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4612    3.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3934   -4.9045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5290   -0.5573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2380   -6.2189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9293    1.0955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3967   -2.0602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6182    5.2566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3264   -0.4102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4538    3.9398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8333   -4.5164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6153   -2.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6204   -6.6555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3768    1.4790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8333   -2.4426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3166    3.6472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3891    0.8385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7568    3.5596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3934   -2.0545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0823   -6.2156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0592    0.8705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9228   -4.9073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9277    3.9483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7847   -1.8295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7739    5.2599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4538    1.1012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1433   -2.9795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1573   -6.9655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7492   -1.5164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6889    3.0263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5233   -4.5995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    3.9569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2755    0.4239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0665    1.3971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2543   -3.6695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8002    0.6472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4629   -4.0662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7902    2.3305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2441   -3.2851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3832    5.9235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0592   -1.5995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7902    2.7105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3147   -4.5872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7132   -3.8969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2703    1.0004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0673    0.9973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5406   -3.1295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2324   -3.5254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8506    1.4128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2491    2.1031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5208   -1.9963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3179   -1.9994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6682    6.6511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6682    5.8540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5917   -1.9544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7947   -1.9544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0626    3.9954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8597    3.9954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8333   -4.5164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0898   -1.6473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6204   -7.6555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3810    2.5490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9983   -2.5810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6532    2.6011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3107    1.1788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1126    3.9805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6433   -2.1135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0233   -7.4655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5223   -0.6695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1856    3.8942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9983   -3.5810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7332    2.6011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3348   -0.2887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3810    2.5490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3883   -5.7895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0692    0.3285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3385   -3.2078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1512   -0.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0472   -3.5894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0032    7.6555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7902   -1.2895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0582    3.3305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 41  1  0  0  0  0
  1 58  1  0  0  0  0
  2 42  1  0  0  0  0
  2 57  1  0  0  0  0
  3 44  1  0  0  0  0
  3 59  1  0  0  0  0
  4 43  1  0  0  0  0
  4 60  1  0  0  0  0
  5 46  1  0  0  0  0
  5 61  1  0  0  0  0
  6 45  1  0  0  0  0
  6 62  1  0  0  0  0
  7 48  1  0  0  0  0
  7 63  1  0  0  0  0
  8 47  1  0  0  0  0
  8 64  1  0  0  0  0
  9 57  1  0  0  0  0
  9 73  1  0  0  0  0
 10 58  1  0  0  0  0
 10 75  1  0  0  0  0
 11 59  1  0  0  0  0
 11 74  1  0  0  0  0
 12 61  1  0  0  0  0
 12 76  1  0  0  0  0
 13 60  1  0  0  0  0
 13 77  1  0  0  0  0
 14 63  1  0  0  0  0
 14 78  1  0  0  0  0
 15 62  1  0  0  0  0
 15 79  1  0  0  0  0
 16 64  1  0  0  0  0
 16 80  1  0  0  0  0
 17145  1  0  0  0  0
 18146  1  0  0  0  0
 19147  1  0  0  0  0
 20148  1  0  0  0  0
 21149  1  0  0  0  0
 22150  1  0  0  0  0
 23151  1  0  0  0  0
 24152  1  0  0  0  0
 25153  1  0  0  0  0
 26154  1  0  0  0  0
 27155  1  0  0  0  0
 28156  1  0  0  0  0
 29157  1  0  0  0  0
 30158  1  0  0  0  0
 31159  1  0  0  0  0
 32160  1  0  0  0  0
 33 81  1  0  0  0  0
 33161  1  0  0  0  0
 34 82  1  0  0  0  0
 34162  1  0  0  0  0
 35 83  1  0  0  0  0
 35163  1  0  0  0  0
 36 84  1  0  0  0  0
 36164  1  0  0  0  0
 37 85  1  0  0  0  0
 37165  1  0  0  0  0
 38 86  1  0  0  0  0
 38166  1  0  0  0  0
 39 87  1  0  0  0  0
 39167  1  0  0  0  0
 40 88  1  0  0  0  0
 40168  1  0  0  0  0
 41 49  1  0  0  0  0
 41 73  1  0  0  0  0
 41 89  1  1  0  0  0
 42 50  1  0  0  0  0
 42 74  1  0  0  0  0
 42 90  1  6  0  0  0
 43 51  1  0  0  0  0
 43 75  1  0  0  0  0
 43 91  1  1  0  0  0
 44 52  1  0  0  0  0
 44 76  1  0  0  0  0
 44 92  1  1  0  0  0
 45 53  1  0  0  0  0
 45 77  1  0  0  0  0
 45 93  1  6  0  0  0
 46 54  1  0  0  0  0
 46 78  1  0  0  0  0
 46 94  1  6  0  0  0
 47 55  1  0  0  0  0
 47 79  1  0  0  0  0
 47 95  1  6  0  0  0
 48 56  1  0  0  0  0
 48 80  1  0  0  0  0
 48 96  1  6  0  0  0
 49 17  1  0  0  0  0
 49 65  1  0  0  0  0
 49 97  1  6  0  0  0
 50 18  1  0  0  0  0
 50 67  1  0  0  0  0
 50 98  1  1  0  0  0
 51 19  1  0  0  0  0
 51 66  1  0  0  0  0
 51 99  1  6  0  0  0
 52 20  1  0  0  0  0
 52 68  1  0  0  0  0
 52100  1  6  0  0  0
 53 21  1  0  0  0  0
 53 69  1  0  0  0  0
 53101  1  1  0  0  0
 54 22  1  0  0  0  0
 54 70  1  0  0  0  0
 54102  1  1  0  0  0
 55 23  1  0  0  0  0
 55 71  1  0  0  0  0
 55103  1  1  0  0  0
 56 24  1  0  0  0  0
 56 72  1  0  0  0  0
 56104  1  1  0  0  0
 57 65  1  0  0  0  0
 57105  1  1  0  0  0
 58 66  1  0  0  0  0
 58106  1  1  0  0  0
 59 67  1  0  0  0  0
 59107  1  6  0  0  0
 60 69  1  0  0  0  0
 60108  1  6  0  0  0
 61 68  1  0  0  0  0
 61109  1  1  0  0  0
 62 71  1  0  0  0  0
 62110  1  6  0  0  0
 63 70  1  0  0  0  0
 63111  1  6  0  0  0
 64 72  1  0  0  0  0
 64112  1  6  0  0  0
 65 25  1  0  0  0  0
 65113  1  1  0  0  0
 66 26  1  0  0  0  0
 66114  1  1  0  0  0
 67 27  1  0  0  0  0
 67115  1  6  0  0  0
 68 28  1  0  0  0  0
 68116  1  1  0  0  0
 69 29  1  0  0  0  0
 69117  1  6  0  0  0
 70 30  1  0  0  0  0
 70118  1  6  0  0  0
 71 31  1  0  0  0  0
 71119  1  6  0  0  0
 72 32  1  0  0  0  0
 72120  1  6  0  0  0
 73 81  1  0  0  0  0
 73121  1  6  0  0  0
 74 82  1  0  0  0  0
 74122  1  1  0  0  0
 75 83  1  0  0  0  0
 75123  1  6  0  0  0
 76 84  1  0  0  0  0
 76124  1  6  0  0  0
 77 85  1  0  0  0  0
 77125  1  1  0  0  0
 78 86  1  0  0  0  0
 78126  1  1  0  0  0
 79 87  1  0  0  0  0
 79127  1  1  0  0  0
 80 88  1  0  0  0  0
 80128  1  1  0  0  0
 81129  1  0  0  0  0
 81130  1  0  0  0  0
 82131  1  0  0  0  0
 82132  1  0  0  0  0
 83133  1  0  0  0  0
 83134  1  0  0  0  0
 84135  1  0  0  0  0
 84136  1  0  0  0  0
 85137  1  0  0  0  0
 85138  1  0  0  0  0
 86139  1  0  0  0  0
 86140  1  0  0  0  0
 87141  1  0  0  0  0
 87142  1  0  0  0  0
 88143  1  0  0  0  0
 88144  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5287407

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
1720

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
40

>  <PUBCHEM_CACTVS_HBOND_DONOR>
24

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PgAAAAAAAAAAAAAAAAAAAAAAAAAkSJEiQAAAAAAAAAAAGgAACAAACBSwgAMACAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAIAAAAiQAAFAAAHAAHAYAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54R,55R,56R)-5,10,15,20,25,30,35,40-octakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol

>  <PUBCHEM_IUPAC_CAS_NAME>
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54R,55R,56R)-5,10,15,20,25,30,35,40-octakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,3<I>R</I>,5<I>R</I>,6<I>S</I>,8<I>R</I>,10<I>R</I>,11<I>S</I>,13<I>R</I>,15<I>R</I>,16<I>S</I>,18<I>R</I>,20<I>R</I>,21<I>S</I>,23<I>R</I>,25<I>R</I>,26<I>S</I>,28<I>R</I>,30<I>R</I>,31<I>S</I>,33<I>R</I>,35<I>R</I>,36<I>S</I>,38<I>R</I>,40<I>R</I>,41<I>R</I>,42<I>R</I>,43<I>R</I>,44<I>R</I>,45<I>R</I>,46<I>R</I>,47<I>R</I>,48<I>R</I>,49<I>R</I>,50<I>R</I>,51<I>R</I>,52<I>R</I>,53<I>R</I>,54<I>R</I>,55<I>R</I>,56<I>R</I>)-5,10,15,20,25,30,35,40-octakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.2<SUP>3,6</SUP>.2<SUP>8,11</SUP>.2<SUP>13,16</SUP>.2<SUP>18,21</SUP>.2<SUP>23,26</SUP>.2<SUP>28,31</SUP>.2<SUP>33,36</SUP>]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol

>  <PUBCHEM_IUPAC_NAME>
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54R,55R,56R)-5,10,15,20,25,30,35,40-octakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54R,55R,56R)-5,10,15,20,25,30,35,40-octakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54R,55R,56R)-5,10,15,20,25,30,35,40-octamethylol-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C48H80O40/c49-1-9-33-17(57)25(65)41(73-9)82-34-10(2-50)75-43(27(67)19(34)59)84-36-12(4-52)77-45(29(69)21(36)61)86-38-14(6-54)79-47(31(71)23(38)63)88-40-16(8-56)80-48(32(72)24(40)64)87-39-15(7-55)78-46(30(70)22(39)62)85-37-13(5-53)76-44(28(68)20(37)60)83-35-11(3-51)74-42(81-33)26(66)18(35)58/h9-72H,1-8H2/t9-,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-/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
GDSRMADSINPKSL-HSEONFRVSA-N

>  <PUBCHEM_XLOGP3_AA>
-17.2

>  <PUBCHEM_EXACT_MASS>
1296.422587

>  <PUBCHEM_MOLECULAR_FORMULA>
C48H80O40

>  <PUBCHEM_MOLECULAR_WEIGHT>
1297.1

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(C(C8O)O)OC9C(OC(O2)C(C9O)O)CO)CO)CO)CO)CO)CO)CO)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)O)O[C@@H]9[C@H](O[C@H](O2)[C@@H]([C@H]9O)O)CO)CO)CO)CO)CO)CO)CO)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
633

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
1296.422587

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
88

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
40

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
49  17  5
50  18  6
51  19  5
52  20  5
53  21  6
54  22  6
55  23  6
56  24  6
65  25  6
66  26  6
67  27  5
68  28  6
69  29  5
70  30  5
71  31  5
72  32  5
41  89  5
42  90  6
43  91  5
44  92  5
45  93  6
46  94  6
47  95  6
48  96  6
57  105  5
58  106  5
59  107  6
60  108  6
61  109  5
62  110  6
63  111  6
64  112  6
73  81  5
74  82  6
75  83  5
76  84  5
77  85  6
78  86  6
79  87  6
80  88  6

$$$$
