
 SOMATOSTATIN

219224  0  0  0  0  0  0  0  0999 V2000
   -3.3942  -16.7582   -7.1388 C   0  0  0  0  0
   -4.7480  -16.1740   -6.6981 C   0  0  0  0  0
   -4.7045  -15.6892   -5.1797 C   0  0  0  0  0
   -3.9596  -14.2922   -5.2312 C   0  0  0  0  0
   -4.5837  -13.2919   -5.5446 O   0  0  0  0  0
   -2.5892  -14.2593   -4.9616 N   0  0  0  0  0
   -1.7088  -13.0521   -5.2066 C   0  0  0  0  0
   -1.3794  -12.0283   -4.0482 C   0  0  0  0  0
   -1.4925  -10.8079   -4.2062 O   0  0  0  0  0
   -0.7271  -12.5003   -2.9191 N   0  0  0  0  0
   -0.0968  -11.5055   -1.9938 C   0  0  0  0  0
    0.2098  -12.1986   -0.6395 C   0  0  0  0  0
    0.0186  -13.4035   -0.4447 O   0  0  0  0  0
    0.8301  -11.4682    0.3556 N   0  0  0  0  0
    0.0305  -10.7831    1.4054 C   0  0  0  0  0
   -0.8099   -9.5798    0.9124 C   0  0  0  0  0
   -0.6790   -9.0692   -0.1962 O   0  0  0  0  0
   -1.6798   -9.0537    1.8350 N   0  0  0  0  0
   -2.7346   -8.1158    1.4650 C   0  0  0  0  0
   -3.8504   -8.7478    0.6006 C   0  0  0  0  0
   -4.4050  -10.4637    1.0933 S   0  0  0  0  0
   -3.4388  -11.6435   -0.2921 S   0  0  0  0  0
   -4.0709  -13.3874   -0.1495 C   0  0  0  0  0
   -4.1116  -14.1103   -1.5328 C   0  0  0  0  0
   -4.1811  -15.7123   -1.4006 C   0  0  0  0  0
   -4.4490  -16.2657   -0.3412 O   0  0  0  0  0
   -3.9663  -16.4153   -2.5943 N   0  0  0  0  0
   -4.3773  -17.8801   -3.0270 C   0  0  0  0  0
   -5.2106  -18.2707   -4.5733 C   0  0  0  0  0
   -4.6642  -19.1230   -5.3009 O   0  0  0  0  0
   -6.4446  -17.8917   -5.1823 N   0  0  0  0  0
   -7.7877  -16.7575   -5.3853 C   0  0  0  0  0
   -8.9188  -15.7091   -4.4128 C   0  0  0  0  0
  -10.0420  -15.4898   -4.8802 O   0  0  0  0  0
   -8.6663  -15.2646   -3.0995 N   0  0  0  0  0
   -9.5904  -15.1717   -1.8403 C   0  0  0  0  0
   -9.7813  -16.4984   -0.9584 C   0  0  0  0  0
  -10.8914  -17.0264   -0.8449 O   0  0  0  0  0
   -8.6801  -17.0597   -0.3392 N   0  0  0  0  0
   -8.7352  -18.3442    0.4070 C   0  0  0  0  0
   -7.5832  -19.3355    0.0418 C   0  0  0  0  0
   -6.3960  -19.0142   -0.0045 O   0  0  0  0  0
   -7.8501  -20.6346   -0.3115 N   0  0  0  0  0
   -8.6401  -20.9893   -1.5143 C   0  0  0  0  0
   -7.6923  -20.8419   -2.7638 C   0  0  0  0  0
   -7.0256  -21.8035   -3.1662 O   0  0  0  0  0
   -7.4251  -19.6523   -3.4030 N   0  0  0  0  0
   -7.8291  -18.2483   -3.1173 C   0  0  0  0  0
   -6.7066  -16.7270   -3.0336 C   0  0  0  0  0
   -6.7214  -16.1606   -1.9117 O   0  0  0  0  0
   -6.0517  -15.7826   -4.0626 N   0  0  0  0  0
   -9.4556  -18.2299   -3.2785 C   0  0  0  0  0
  -10.4363  -18.4991   -4.4577 C   0  0  0  0  0
  -10.8906  -19.9133   -4.7828 C   0  0  0  0  0
  -10.0469  -20.5567   -5.8663 C   0  0  0  0  0
  -10.7190  -21.7164   -6.4099 N   0  0  0  0  0
   -9.1416  -22.4507   -1.3570 C   0  0  0  0  0
  -10.2181  -22.9050   -2.3130 C   0  0  0  0  0
  -11.5812  -22.7114   -2.1658 C   0  0  0  0  0
  -12.2299  -23.3217   -3.2086 N   0  0  0  0  0
  -11.3212  -23.9529   -4.0292 C   0  0  0  0  0
  -11.5293  -24.6989   -5.1983 C   0  0  0  0  0
  -10.4037  -25.1989   -5.8608 C   0  0  0  0  0
   -9.1256  -24.9759   -5.3571 C   0  0  0  0  0
   -8.9380  -24.2434   -4.1774 C   0  0  0  0  0
  -10.0522  -23.7007   -3.5003 C   0  0  0  0  0
   -8.8248  -18.1233    1.9349 C   0  0  0  0  0
   -7.7058  -17.4528    2.7153 C   0  0  0  0  0
   -7.8545  -17.3326    4.1083 C   0  0  0  0  0
   -6.8424  -16.7828    4.9031 C   0  0  0  0  0
   -5.6570  -16.3463    4.3216 C   0  0  0  0  0
   -5.4986  -16.4375    2.9457 C   0  0  0  0  0
   -6.5215  -16.9689    2.1541 C   0  0  0  0  0
   -9.0792  -14.1215   -0.8020 C   0  0  0  0  0
   -9.9752  -13.7203    0.3648 C   0  0  0  0  0
  -11.2458  -14.2613    0.6096 C   0  0  0  0  0
  -11.9647  -13.9389    1.7667 C   0  0  0  0  0
  -11.4520  -13.0232    2.6773 C   0  0  0  0  0
  -10.2189  -12.4281    2.4274 C   0  0  0  0  0
   -9.4834  -12.7803    1.2884 C   0  0  0  0  0
   -8.0159  -16.3946   -6.8735 C   0  0  0  0  0
   -8.1955  -17.5305   -7.8717 C   0  0  0  0  0
   -8.6704  -17.3505   -8.9895 O   0  0  0  0  0
   -7.7221  -18.7733   -7.5682 N   0  0  0  0  0
   -3.0371  -18.6672   -2.9834 C   0  0  0  0  0
   -3.1697  -20.1933   -2.9979 C   0  0  0  0  0
   -1.7963  -20.8756   -2.9387 C   0  0  0  0  0
   -1.8408  -22.3497   -3.3527 C   0  0  0  0  0
   -2.7368  -23.1354   -2.5144 N   0  0  0  0  0
   -5.2509  -13.5571   -2.3429 N   0  0  0  0  0
   -5.0903  -12.3788   -3.0690 C   0  0  0  0  0
   -3.9753  -11.8889   -3.2193 O   0  0  0  0  0
   -6.2919  -11.8077   -3.8419 C   0  0  0  0  0
   -7.6054  -12.0323   -3.2762 N   0  0  0  0  0
   -8.6986  -11.8337   -4.1297 C   0  0  0  0  0
   -8.5868  -11.6570   -5.3366 O   0  0  0  0  0
  -10.0679  -11.8360   -3.4061 C   0  0  0  0  0
  -10.2138  -10.6338   -2.4793 C   0  0  0  0  0
  -11.1757  -11.9456   -4.3527 N   0  0  0  0  0
   -3.3344   -7.4205    2.6889 C   0  0  0  0  0
   -4.2199   -6.5788    2.6771 O   0  0  0  0  0
   -2.7768   -7.7894    3.8637 O   0  0  0  0  0
   -0.7941  -11.7843    2.2421 C   0  0  0  0  0
   -1.2925  -11.1834    3.4407 O   0  0  0  0  0
    1.1823  -10.8995   -2.6470 C   0  0  0  0  0
    1.7063   -9.6044   -2.0271 C   0  0  0  0  0
    2.2372  -11.8759   -2.6977 O   0  0  0  0  0
   -2.0529  -12.1809   -6.4512 C   0  0  0  0  0
   -1.9672  -12.7285   -7.8559 C   0  0  0  0  0
   -1.3058  -13.9059   -8.2070 C   0  0  0  0  0
   -1.2215  -14.2981   -9.5473 C   0  0  0  0  0
   -1.7576  -13.4952  -10.5527 C   0  0  0  0  0
   -2.3841  -12.2990  -10.2223 C   0  0  0  0  0
   -2.4907  -11.9237   -8.8844 C   0  0  0  0  0
   -5.0916  -15.1348   -7.6009 O   0  0  0  0  0
   -3.4740  -17.1878   -8.1427 H   0  0  0  0  0
   -2.6292  -15.9877   -7.1908 H   0  0  0  0  0
   -3.0397  -17.5441   -6.4663 H   0  0  0  0  0
   -5.4527  -16.9629   -6.8937 H   0  0  0  0  0
   -3.9673  -16.3583   -4.7675 H   0  0  0  0  0
   -2.0891  -15.1343   -4.9437 H   0  0  0  0  0
   -0.7291  -13.5107   -5.4029 H   0  0  0  0  0
   -0.3391  -13.4333   -2.9025 H   0  0  0  0  0
   -0.8427  -10.7258   -1.8345 H   0  0  0  0  0
    1.4235  -12.1229    0.8519 H   0  0  0  0  0
    0.7799  -10.3312    2.0719 H   0  0  0  0  0
   -1.7410   -9.4890    2.7571 H   0  0  0  0  0
   -2.2552   -7.3118    0.8884 H   0  0  0  0  0
   -3.5199   -8.7800   -0.4424 H   0  0  0  0  0
   -4.7424   -8.1116    0.6155 H   0  0  0  0  0
   -3.3905  -13.9079    0.5312 H   0  0  0  0  0
   -5.0700  -13.3696    0.2962 H   0  0  0  0  0
   -3.1748  -13.9084   -2.0672 H   0  0  0  0  0
   -3.2181  -15.9944   -3.1250 H   0  0  0  0  0
   -5.0089  -18.2783   -2.2262 H   0  0  0  0  0
   -6.4202  -18.4267   -6.0486 H   0  0  0  0  0
   -8.4463  -17.6114   -5.3493 H   0  0  0  0  0
   -7.7351  -14.9283   -2.9171 H   0  0  0  0  0
  -10.5801  -14.9031   -2.2248 H   0  0  0  0  0
   -7.7559  -16.6614   -0.5108 H   0  0  0  0  0
   -9.6679  -18.8418    0.1186 H   0  0  0  0  0
   -6.9635  -21.1310   -0.3304 H   0  0  0  0  0
   -9.5053  -20.3442   -1.5670 H   0  0  0  0  0
   -6.8287  -19.8115   -4.2041 H   0  0  0  0  0
   -7.7798  -18.3439   -2.0434 H   0  0  0  0  0
   -5.8102  -14.9754   -3.4968 H   0  0  0  0  0
   -9.7712  -17.2494   -3.0099 H   0  0  0  0  0
   -9.8718  -18.8226   -2.4695 H   0  0  0  0  0
  -11.3669  -18.0052   -4.1246 H   0  0  0  0  0
  -10.2300  -17.9658   -5.3847 H   0  0  0  0  0
  -11.9221  -19.8379   -5.1600 H   0  0  0  0  0
  -10.9409  -20.5241   -3.8813 H   0  0  0  0  0
   -9.8973  -19.8545   -6.6883 H   0  0  0  0  0
   -9.0672  -20.8326   -5.4663 H   0  0  0  0  0
  -10.0683  -22.4972   -6.4967 H   0  0  0  0  0
  -11.0859  -21.5275   -7.3396 H   0  0  0  0  0
   -9.5531  -22.5654   -0.3430 H   0  0  0  0  0
   -8.2991  -23.1530   -1.4026 H   0  0  0  0  0
  -12.1546  -22.1965   -1.4079 H   0  0  0  0  0
  -13.2280  -23.3239   -3.3619 H   0  0  0  0  0
  -12.5244  -24.8554   -5.6005 H   0  0  0  0  0
  -10.5314  -25.7581   -6.7840 H   0  0  0  0  0
   -8.2600  -25.3709   -5.8830 H   0  0  0  0  0
   -7.9349  -24.0826   -3.7980 H   0  0  0  0  0
   -8.9751  -19.1103    2.3951 H   0  0  0  0  0
   -9.7354  -17.5395    2.1296 H   0  0  0  0  0
   -8.7659  -17.6815    4.5908 H   0  0  0  0  0
   -6.9764  -16.7097    5.9782 H   0  0  0  0  0
   -4.8572  -15.9437    4.9361 H   0  0  0  0  0
   -4.5739  -16.1182    2.4715 H   0  0  0  0  0
   -6.3301  -17.0128    1.0891 H   0  0  0  0  0
   -8.8028  -13.2030   -1.3136 H   0  0  0  0  0
   -8.1391  -14.4844   -0.3629 H   0  0  0  0  0
  -11.7175  -14.9635   -0.0690 H   0  0  0  0  0
  -12.9235  -14.4140    1.9535 H   0  0  0  0  0
  -12.0116  -12.7754    3.5743 H   0  0  0  0  0
   -9.8214  -11.7015    3.1299 H   0  0  0  0  0
   -8.5103  -12.3192    1.1417 H   0  0  0  0  0
   -7.2356  -15.7399   -7.2414 H   0  0  0  0  0
   -8.9352  -15.8045   -6.9651 H   0  0  0  0  0
   -7.9445  -19.1746   -6.6697 H   0  0  0  0  0
   -7.9081  -19.4339   -8.3211 H   0  0  0  0  0
   -2.4134  -18.3432   -3.8273 H   0  0  0  0  0
   -2.4898  -18.3872   -2.0730 H   0  0  0  0  0
   -3.7861  -20.5143   -2.1510 H   0  0  0  0  0
   -3.6729  -20.5386   -3.9017 H   0  0  0  0  0
   -1.3840  -20.7805   -1.9268 H   0  0  0  0  0
   -1.0987  -20.3615   -3.6126 H   0  0  0  0  0
   -0.8317  -22.7702   -3.2861 H   0  0  0  0  0
   -2.1561  -22.4330   -4.3994 H   0  0  0  0  0
   -3.6970  -22.8137   -2.6452 H   0  0  0  0  0
   -2.7310  -24.1035   -2.8337 H   0  0  0  0  0
   -6.1803  -13.7312   -1.9781 H   0  0  0  0  0
   -6.3062  -12.2049   -4.8590 H   0  0  0  0  0
   -6.1563  -10.7240   -3.9160 H   0  0  0  0  0
   -7.7222  -11.7218   -2.3235 H   0  0  0  0  0
  -10.1065  -12.7430   -2.8148 H   0  0  0  0  0
  -10.8021   -9.8354   -2.9436 H   0  0  0  0  0
  -10.7308  -10.9326   -1.5601 H   0  0  0  0  0
   -9.2530  -10.1961   -2.1948 H   0  0  0  0  0
  -11.0156  -11.3123   -5.1365 H   0  0  0  0  0
  -12.0579  -11.7026   -3.9162 H   0  0  0  0  0
   -3.2185   -7.2188    4.5287 H   0  0  0  0  0
   -0.1695  -12.6319    2.5424 H   0  0  0  0  0
   -1.6378  -12.1829    1.6838 H   0  0  0  0  0
   -1.8971  -11.8310    3.8477 H   0  0  0  0  0
    0.9669  -10.6607   -3.6944 H   0  0  0  0  0
    2.5893   -9.2563   -2.5767 H   0  0  0  0  0
    0.9563   -8.8112   -2.0664 H   0  0  0  0  0
    2.0390   -9.7348   -0.9942 H   0  0  0  0  0
    2.8022  -11.7374   -1.9172 H   0  0  0  0  0
   -1.3432  -11.3400   -6.4727 H   0  0  0  0  0
   -3.0370  -11.7185   -6.3077 H   0  0  0  0  0
   -0.8407  -14.5343   -7.4563 H   0  0  0  0  0
   -0.7217  -15.2260   -9.8101 H   0  0  0  0  0
   -1.6757  -13.7929  -11.5944 H   0  0  0  0  0
   -2.7836  -11.6527  -10.9981 H   0  0  0  0  0
   -2.9735  -10.9776   -8.6392 H   0  0  0  0  0
   -5.0123  -15.4593   -8.5174 H   0  0  0  0  0
  1  2  1  0  0  0
  1116  1  0  0  0
  1117  1  0  0  0
  1118  1  0  0  0
  2115  1  0  0  0
  2  3  1  0  0  0
  2119  1  0  0  0
  3  4  1  0  0  0
  3 51  1  0  0  0
  3120  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6121  1  0  0  0
  7108  1  0  0  0
  7  8  1  0  0  0
  7122  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10123  1  0  0  0
 11105  1  0  0  0
 11 12  1  0  0  0
 11124  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14125  1  0  0  0
 15103  1  0  0  0
 15 16  1  0  0  0
 15126  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18127  1  0  0  0
 19100  1  0  0  0
 19 20  1  0  0  0
 19128  1  0  0  0
 20 21  1  0  0  0
 20129  1  0  0  0
 20130  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23131  1  0  0  0
 23132  1  0  0  0
 24 90  1  0  0  0
 24 25  1  0  0  0
 24133  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 27134  1  0  0  0
 28 85  1  0  0  0
 28 29  1  0  0  0
 28135  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 32  1  0  0  0
 31136  1  0  0  0
 32 81  1  0  0  0
 32 33  1  0  0  0
 32137  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 36  1  0  0  0
 35138  1  0  0  0
 36 74  1  0  0  0
 36 37  1  0  0  0
 36139  1  0  0  0
 37 39  1  0  0  0
 37 38  2  0  0  0
 39 40  1  0  0  0
 39140  1  0  0  0
 40 67  1  0  0  0
 40 41  1  0  0  0
 40141  1  0  0  0
 41 43  1  0  0  0
 41 42  2  0  0  0
 43 44  1  0  0  0
 43142  1  0  0  0
 44 57  1  0  0  0
 44 45  1  0  0  0
 44143  1  0  0  0
 45 47  1  0  0  0
 45 46  2  0  0  0
 47 48  1  0  0  0
 47144  1  0  0  0
 48 52  1  0  0  0
 48 49  1  0  0  0
 48145  1  0  0  0
 49 50  2  0  0  0
 49 51  1  0  0  0
 51146  1  0  0  0
 52 53  1  0  0  0
 52147  1  0  0  0
 52148  1  0  0  0
 53 54  1  0  0  0
 53149  1  0  0  0
 53150  1  0  0  0
 54 55  1  0  0  0
 54151  1  0  0  0
 54152  1  0  0  0
 55 56  1  0  0  0
 55153  1  0  0  0
 55154  1  0  0  0
 56155  1  0  0  0
 56156  1  0  0  0
 57 58  1  0  0  0
 57157  1  0  0  0
 57158  1  0  0  0
 58 66  1  0  0  0
 58 59  2  0  0  0
 59 60  1  0  0  0
 59159  1  0  0  0
 60 61  1  0  0  0
 60160  1  0  0  0
 61 66  1  0  0  0
 61 62  2  0  0  0
 62 63  1  0  0  0
 62161  1  0  0  0
 63 64  2  0  0  0
 63162  1  0  0  0
 64 65  1  0  0  0
 64163  1  0  0  0
 65 66  2  0  0  0
 65164  1  0  0  0
 67 68  1  0  0  0
 67165  1  0  0  0
 67166  1  0  0  0
 68 69  2  0  0  0
 68 73  1  0  0  0
 69 70  1  0  0  0
 69167  1  0  0  0
 70 71  2  0  0  0
 70168  1  0  0  0
 71 72  1  0  0  0
 71169  1  0  0  0
 72 73  2  0  0  0
 72170  1  0  0  0
 73171  1  0  0  0
 74 75  1  0  0  0
 74172  1  0  0  0
 74173  1  0  0  0
 75 76  2  0  0  0
 75 80  1  0  0  0
 76 77  1  0  0  0
 76174  1  0  0  0
 77 78  2  0  0  0
 77175  1  0  0  0
 78 79  1  0  0  0
 78176  1  0  0  0
 79 80  2  0  0  0
 79177  1  0  0  0
 80178  1  0  0  0
 81 82  1  0  0  0
 81179  1  0  0  0
 81180  1  0  0  0
 82 84  1  0  0  0
 82 83  2  0  0  0
 84181  1  0  0  0
 84182  1  0  0  0
 85 86  1  0  0  0
 85183  1  0  0  0
 85184  1  0  0  0
 86 87  1  0  0  0
 86185  1  0  0  0
 86186  1  0  0  0
 87 88  1  0  0  0
 87187  1  0  0  0
 87188  1  0  0  0
 88 89  1  0  0  0
 88189  1  0  0  0
 88190  1  0  0  0
 89191  1  0  0  0
 89192  1  0  0  0
 90 91  1  0  0  0
 90193  1  0  0  0
 91 93  1  0  0  0
 91 92  2  0  0  0
 93 94  1  0  0  0
 93194  1  0  0  0
 93195  1  0  0  0
 94 95  1  0  0  0
 94196  1  0  0  0
 95 97  1  0  0  0
 95 96  2  0  0  0
 97 99  1  0  0  0
 97 98  1  0  0  0
 97197  1  0  0  0
 98198  1  0  0  0
 98199  1  0  0  0
 98200  1  0  0  0
 99201  1  0  0  0
 99202  1  0  0  0
100102  1  0  0  0
100101  2  0  0  0
102203  1  0  0  0
103104  1  0  0  0
103204  1  0  0  0
103205  1  0  0  0
104206  1  0  0  0
105107  1  0  0  0
105106  1  0  0  0
105207  1  0  0  0
106208  1  0  0  0
106209  1  0  0  0
106210  1  0  0  0
107211  1  0  0  0
108109  1  0  0  0
108212  1  0  0  0
108213  1  0  0  0
109110  2  0  0  0
109114  1  0  0  0
110111  1  0  0  0
110214  1  0  0  0
111112  2  0  0  0
111215  1  0  0  0
112113  1  0  0  0
112216  1  0  0  0
113114  2  0  0  0
113217  1  0  0  0
114218  1  0  0  0
115219  1  0  0  0
M  END

>  <Chemical Name>
SOMATOSTATIN

>  <PubChem CID>
16129706

>  <Formula>
C76H104N18O19S2

>  <Molecular Weight>
1637.895000

>  <IUPAC Name>


>  <XlogP>
-3.1

>  <Hydrogen Bond Donors>
22

>  <Hydrogen Bond Acceptors>
24

>  <Canonical SMILES>
CC(C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=CC=C5)CC(=O)N)CCCCN)NC(=O)CNC(=O)C(C)N)C(=O)O)CO)C(C)O)CC6=CC=CC=C6)O

>  <Isomeric SMILES>
C[C@H]([C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=CC=C5)CC(=O)N)CCCCN)NC(=O)CNC(=O)[C@H](C)N)C(=O)O)CO)[C@@H](C)O)CC6=CC=CC=C6)O

>  <InChI Std. ID>
InChI=1S/C76H104N18O19S2/c1-41(79)64(100)82-37-61(99)83-58-39-114-115-40-59(76(112)113)92-72(108)57(38-95)91-75(111)63(43(3)97)94-71(107)54(33-46-23-11-6-12-24-46)90-74(110)62(42(2)96)93-66(102)51(28-16-18-30-78)84-69(105)55(34-47-36-81-49-26-14-13-25-48(47)49)88-68(104)53(32-45-21-9-5-10-22-45)86-67(103)52(31-44-19-7-4-8-20-44)87-70(106)56(35-60(80)98)89-65(101)50(85-73(58)109)27-15-17-29-77/h4-14,19-26,36,41-43,50-59,62-63,81,95-97H,15-18,27-35,37-40,77-79H2,1-3H3,(H2,80,98)(H,82,100)(H,83,99)(H,84,105)(H,85,109)(H,86,103)(H,87,106)(H,88,104)(H,89,101)(H,90,110)(H,91,111)(H,92,108)(H,93,102)(H,94,107)(H,112,113)/t41-,42+,43+,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,62-,63-/m0/s1

>  <InChI Key>
NHXLMOGPVYXJNR-ATOGVRKGSA-N

