
 CHEMBL413871

325333  0  0  0  0  0  0  0  0999 V2000
   16.1037  -12.0837    4.0842 C   0  0  0  0  0
   16.3545  -12.6266    2.6858 C   0  0  0  0  0
   16.0419  -11.5783    1.6164 C   0  0  0  0  0
   16.3394  -12.0473    0.1876 C   0  0  0  0  0
   15.8232  -13.4708   -0.1609 C   0  0  0  0  0
   16.6133  -14.4232   -0.0590 O   0  0  0  0  0
   14.5550  -13.8335   -0.4533 N   0  0  0  0  0
   13.2515  -13.1706   -0.6275 C   0  0  0  0  0
   12.8706  -12.2698    0.5490 C   0  0  0  0  0
   11.3554  -12.2304    0.7743 C   0  0  0  0  0
   10.9987  -11.4248    2.0236 C   0  0  0  0  0
    9.6104  -11.6763    2.3988 N   0  0  0  0  0
    9.3208  -12.6849    3.1278 C   0  0  0  0  0
   10.1120  -13.6421    3.6616 N   0  0  0  0  0
    8.0326  -12.9292    3.4523 N   0  0  0  0  0
   13.2509  -12.4665   -1.9886 C   0  0  0  0  0
   13.6811  -11.3131   -2.0920 O   0  0  0  0  0
   12.9632  -13.1133   -3.1514 N   0  0  0  0  0
   12.1241  -14.2899   -3.4362 C   0  0  0  0  0
   12.6168  -15.6387   -2.8854 C   0  0  0  0  0
   11.6657  -16.7874   -3.1602 C   0  0  0  0  0
   11.6109  -17.4016   -4.4176 C   0  0  0  0  0
   10.6838  -18.4180   -4.6689 C   0  0  0  0  0
    9.8171  -18.8287   -3.6627 C   0  0  0  0  0
    9.8648  -18.2427   -2.4035 C   0  0  0  0  0
   10.7850  -17.2220   -2.1562 C   0  0  0  0  0
    8.9038  -19.8010   -3.9508 O   0  0  0  0  0
   10.6897  -13.9503   -3.0075 C   0  0  0  0  0
   10.3683  -13.9596   -1.8148 O   0  0  0  0  0
    9.7550  -13.5319   -3.8990 N   0  0  0  0  0
    9.7886  -13.2872   -5.3464 C   0  0  0  0  0
   10.7280  -12.1567   -5.7980 C   0  0  0  0  0
   10.4123  -11.7049   -7.1992 C   0  0  0  0  0
   11.1647  -11.9715   -8.3266 C   0  0  0  0  0
   10.5159  -11.4522   -9.4136 N   0  0  0  0  0
    9.3386  -10.8581   -9.0251 C   0  0  0  0  0
    8.3500  -10.2321   -9.7938 C   0  0  0  0  0
    7.2466   -9.6992   -9.1224 C   0  0  0  0  0
    7.1381   -9.7904   -7.7377 C   0  0  0  0  0
    8.1343  -10.4235   -6.9847 C   0  0  0  0  0
    9.2581  -10.9738   -7.6368 C   0  0  0  0  0
   10.0154  -14.5800   -6.1521 C   0  0  0  0  0
   11.1451  -14.9523   -6.4848 O   0  0  0  0  0
    8.9800  -15.3937   -6.4881 N   0  0  0  0  0
    7.5597  -15.3810   -6.1277 C   0  0  0  0  0
    7.3467  -15.7868   -4.6638 C   0  0  0  0  0
    5.9794  -16.4471   -4.4615 C   0  0  0  0  0
    5.8344  -16.9982   -3.0457 C   0  0  0  0  0
    4.5899  -17.7559   -2.9347 N   0  0  0  0  0
    4.5851  -18.9972   -3.2402 C   0  0  0  0  0
    5.5769  -19.7898   -3.7074 N   0  0  0  0  0
    3.4466  -19.7111   -3.1051 N   0  0  0  0  0
    6.8601  -14.0590   -6.5033 C   0  0  0  0  0
    6.4137  -13.2998   -5.6360 O   0  0  0  0  0
    6.7468  -13.6516   -7.7955 N   0  0  0  0  0
    6.8428  -14.3763   -9.0681 C   0  0  0  0  0
    8.2356  -14.9132   -9.4077 C   0  0  0  0  0
    8.4117  -15.1041  -10.9188 C   0  0  0  0  0
    9.7969  -15.6353  -11.2522 C   0  0  0  0  0
    5.7575  -15.4667   -9.0689 C   0  0  0  0  0
    6.0131  -16.6454   -8.7998 O   0  0  0  0  0
    4.4425  -15.1575   -9.2351 N   0  0  0  0  0
    3.8027  -14.0499   -9.9591 C   0  0  0  0  0
    4.0517  -12.6678   -9.3524 C   0  0  0  0  0
    2.9217  -11.6879   -9.6895 C   0  0  0  0  0
    3.1308  -10.3503   -8.9824 C   0  0  0  0  0
    2.0118   -9.4533   -9.2491 N   0  0  0  0  0
    0.9565   -9.5188   -8.5326 C   0  0  0  0  0
    0.6374  -10.3378   -7.5070 N   0  0  0  0  0
   -0.0735   -8.6828   -8.7857 N   0  0  0  0  0
    4.2342  -14.2171  -11.4172 C   0  0  0  0  0
    5.2098  -13.6168  -11.8790 O   0  0  0  0  0
    3.6905  -15.1958  -12.1981 N   0  0  0  0  0
    2.3452  -15.8048  -12.2076 C   0  0  0  0  0
    1.9467  -16.7731  -11.0657 C   0  0  0  0  0
    1.3184  -16.3530   -9.7537 C   0  0  0  0  0
    0.2836  -15.4148   -9.6593 C   0  0  0  0  0
   -0.2601  -15.0733   -8.4164 C   0  0  0  0  0
    0.2005  -15.6914   -7.2622 C   0  0  0  0  0
    1.1800  -16.6710   -7.3304 C   0  0  0  0  0
    1.7185  -17.0122   -8.5733 C   0  0  0  0  0
   -0.3464  -15.3150   -6.0720 O   0  0  0  0  0
    1.3353  -14.7349  -12.6564 C   0  0  0  0  0
    1.3435  -13.6041  -12.1594 O   0  0  0  0  0
    0.3943  -14.9759  -13.6083 N   0  0  0  0  0
    0.2210  -16.0855  -14.5683 C   0  0  0  0  0
    1.4136  -16.2411  -15.5292 C   0  0  0  0  0
    1.0350  -16.9126  -16.8144 C   0  0  0  0  0
    1.0878  -18.2682  -17.0730 C   0  0  0  0  0
    0.6577  -18.4789  -18.3543 N   0  0  0  0  0
    0.3243  -17.2838  -18.9468 C   0  0  0  0  0
   -0.1567  -17.0196  -20.2347 C   0  0  0  0  0
   -0.4167  -15.6874  -20.5684 C   0  0  0  0  0
   -0.2037  -14.6632  -19.6493 C   0  0  0  0  0
    0.2782  -14.9451  -18.3658 C   0  0  0  0  0
    0.5495  -16.2807  -18.0038 C   0  0  0  0  0
   -0.1166  -17.3632  -13.7874 C   0  0  0  0  0
    0.6909  -18.2911  -13.6778 O   0  0  0  0  0
   -1.2725  -17.4644  -13.0598 N   0  0  0  0  0
   -2.6126  -16.9170  -13.3499 C   0  0  0  0  0
   -2.7087  -15.3876  -13.3426 C   0  0  0  0  0
   -4.1567  -14.8911  -13.2497 C   0  0  0  0  0
   -4.2036  -13.3631  -13.2617 C   0  0  0  0  0
   -5.5845  -12.9039  -13.3321 N   0  0  0  0  0
   -6.2525  -12.6847  -12.2673 C   0  0  0  0  0
   -5.9125  -12.8250  -10.9684 N   0  0  0  0  0
   -7.5286  -12.2531  -12.3614 N   0  0  0  0  0
   -3.0489  -17.5661  -14.6719 C   0  0  0  0  0
   -2.8753  -16.9946  -15.7522 O   0  0  0  0  0
   -3.4745  -18.8610  -14.7252 N   0  0  0  0  0
   -4.1547  -19.7080  -13.7305 C   0  0  0  0  0
   -3.3621  -19.9997  -12.4497 C   0  0  0  0  0
   -3.9471  -21.1836  -11.6698 C   0  0  0  0  0
   -3.1832  -21.4272  -10.3769 C   0  0  0  0  0
   -5.5310  -19.0739  -13.4634 C   0  0  0  0  0
   -5.6666  -18.1928  -12.6079 O   0  0  0  0  0
   -6.6134  -19.3447  -14.2462 N   0  0  0  0  0
   -6.8835  -20.3914  -15.2461 C   0  0  0  0  0
   -5.9008  -20.4194  -16.4235 C   0  0  0  0  0
   -6.4830  -21.1522  -17.6365 C   0  0  0  0  0
   -5.4995  -21.1559  -18.8057 C   0  0  0  0  0
   -6.0418  -21.9451  -19.9056 N   0  0  0  0  0
   -6.8269  -21.4045  -20.7556 C   0  0  0  0  0
   -7.3040  -20.1440  -20.8359 N   0  0  0  0  0
   -7.3318  -22.1480  -21.7633 N   0  0  0  0  0
   -6.9916  -21.7405  -14.5065 C   0  0  0  0  0
   -5.9830  -22.3696  -14.1711 O   0  0  0  0  0
   -8.1864  -22.2248  -14.0675 N   0  0  0  0  0
   -9.5740  -21.8291  -14.3578 C   0  0  0  0  0
   -9.9534  -20.4061  -13.9241 C   0  0  0  0  0
  -11.4534  -20.2237  -13.8294 C   0  0  0  0  0
  -12.1363  -20.5042  -12.6373 C   0  0  0  0  0
  -13.5253  -20.3647  -12.5674 C   0  0  0  0  0
  -14.2308  -19.9485  -13.6918 C   0  0  0  0  0
  -13.5714  -19.6674  -14.8806 C   0  0  0  0  0
  -12.1851  -19.8020  -14.9498 C   0  0  0  0  0
  -15.5859  -19.8027  -13.6693 O   0  0  0  0  0
   -9.8544  -22.1228  -15.8414 C   0  0  0  0  0
   -9.8253  -21.2721  -16.7249 O   0  0  0  0  0
  -10.0255  -23.4418  -16.1561 N   0  0  0  0  0
   16.0241  -10.9916   -0.7755 N   0  0  0  0  0
   16.9815  -10.5005   -1.6307 C   0  0  0  0  0
   16.8964  -10.7649   -2.8325 O   0  0  0  0  0
   18.0970   -9.5666   -1.0676 C   0  0  0  0  0
   19.2694  -10.3498   -0.4611 C   0  0  0  0  0
   20.3604   -9.4529    0.1266 C   0  0  0  0  0
   21.4043  -10.2581    0.8987 C   0  0  0  0  0
   22.4058   -9.3622    1.4716 N   0  0  0  0  0
   22.1702   -8.7543    2.5700 C   0  0  0  0  0
   21.0815   -8.7708    3.3699 N   0  0  0  0  0
   23.0980   -7.9174    3.0825 N   0  0  0  0  0
   18.5343   -8.7854   -2.2370 N   0  0  0  0  0
   18.2424   -7.4889   -2.5496 C   0  0  0  0  0
   18.1761   -7.1871   -3.7461 O   0  0  0  0  0
   18.0622   -6.4006   -1.4749 C   0  0  0  0  0
   16.6115   -6.3015   -0.9792 C   0  0  0  0  0
   16.3718   -5.0528   -0.1726 C   0  0  0  0  0
   16.5072   -4.9232    1.1972 C   0  0  0  0  0
   16.2499   -3.6230    1.5356 N   0  0  0  0  0
   15.9382   -2.8920    0.4139 C   0  0  0  0  0
   15.6135   -1.5362    0.2835 C   0  0  0  0  0
   15.3311   -1.0584   -0.9991 C   0  0  0  0  0
   15.3760   -1.9040   -2.1048 C   0  0  0  0  0
   15.7104   -3.2555   -1.9573 C   0  0  0  0  0
   15.9960   -3.7644   -0.6738 C   0  0  0  0  0
   19.0414   -6.5680   -0.3765 N   0  0  0  0  0
   16.3346  -12.8471    4.8336 H   0  0  0  0  0
   15.0556  -11.7924    4.2083 H   0  0  0  0  0
   16.7306  -11.2092    4.2847 H   0  0  0  0  0
   15.7306  -13.5156    2.5422 H   0  0  0  0  0
   17.4010  -12.9419    2.6035 H   0  0  0  0  0
   16.6457  -10.6822    1.8160 H   0  0  0  0  0
   15.0066  -11.2477    1.7171 H   0  0  0  0  0
   17.4196  -12.1975    0.1229 H   0  0  0  0  0
   14.5365  -14.8324   -0.6229 H   0  0  0  0  0
   12.5323  -13.9875   -0.6477 H   0  0  0  0  0
   13.2363  -11.2481    0.4058 H   0  0  0  0  0
   13.3249  -12.6680    1.4641 H   0  0  0  0  0
   10.9823  -13.2567    0.8776 H   0  0  0  0  0
   10.8516  -11.7978   -0.0983 H   0  0  0  0  0
   11.1102  -10.3556    1.8083 H   0  0  0  0  0
   11.6860  -11.6326    2.8515 H   0  0  0  0  0
   11.0984  -13.4237    3.6653 H   0  0  0  0  0
    9.7976  -13.9272    4.5818 H   0  0  0  0  0
    7.4305  -12.3086    2.9180 H   0  0  0  0  0
    7.7770  -13.8946    3.2829 H   0  0  0  0  0
   13.1055  -12.4866   -3.9363 H   0  0  0  0  0
   12.1625  -14.3718   -4.5189 H   0  0  0  0  0
   12.7941  -15.6087   -1.8100 H   0  0  0  0  0
   13.5954  -15.8739   -3.3247 H   0  0  0  0  0
   12.2747  -17.0816   -5.2193 H   0  0  0  0  0
   10.6395  -18.8820   -5.6501 H   0  0  0  0  0
    9.1848  -18.5451   -1.6133 H   0  0  0  0  0
   10.7938  -16.7486   -1.1754 H   0  0  0  0  0
    8.5130  -20.1052   -3.1127 H   0  0  0  0  0
    8.8849  -13.2857   -3.4389 H   0  0  0  0  0
    8.7834  -12.9359   -5.5590 H   0  0  0  0  0
   11.7759  -12.4703   -5.7525 H   0  0  0  0  0
   10.6301  -11.2988   -5.1209 H   0  0  0  0  0
   12.0980  -12.5067   -8.4481 H   0  0  0  0  0
   10.8409  -11.5096  -10.3688 H   0  0  0  0  0
    8.4325  -10.1548  -10.8733 H   0  0  0  0  0
    6.4665   -9.1981   -9.6921 H   0  0  0  0  0
    6.2744   -9.3631   -7.2334 H   0  0  0  0  0
    8.0306  -10.4921   -5.9054 H   0  0  0  0  0
    9.3098  -16.2434   -6.9304 H   0  0  0  0  0
    7.1225  -16.1656   -6.7474 H   0  0  0  0  0
    7.4358  -14.9299   -3.9895 H   0  0  0  0  0
    8.1240  -16.5001   -4.3704 H   0  0  0  0  0
    5.8555  -17.2591   -5.1883 H   0  0  0  0  0
    5.1762  -15.7275   -4.6612 H   0  0  0  0  0
    5.7968  -16.1679   -2.3310 H   0  0  0  0  0
    6.7020  -17.6033   -2.7582 H   0  0  0  0  0
    6.3588  -19.2827   -4.1096 H   0  0  0  0  0
    5.2307  -20.4681   -4.3777 H   0  0  0  0  0
    2.7591  -19.1591   -2.6006 H   0  0  0  0  0
    3.5993  -20.5975   -2.6404 H   0  0  0  0  0
    6.3643  -12.7156   -7.8575 H   0  0  0  0  0
    6.5996  -13.6326   -9.8270 H   0  0  0  0  0
    8.4168  -15.8773   -8.9246 H   0  0  0  0  0
    8.9994  -14.2128   -9.0532 H   0  0  0  0  0
    8.2629  -14.1487  -11.4355 H   0  0  0  0  0
    7.6574  -15.8017  -11.3004 H   0  0  0  0  0
   10.5743  -14.9435  -10.9122 H   0  0  0  0  0
    9.9039  -15.7620  -12.3340 H   0  0  0  0  0
    9.9693  -16.6066  -10.7776 H   0  0  0  0  0
    3.8856  -15.9953   -9.1716 H   0  0  0  0  0
    2.7341  -14.2357   -9.8961 H   0  0  0  0  0
    4.9949  -12.2339   -9.6962 H   0  0  0  0  0
    4.1056  -12.7595   -8.2607 H   0  0  0  0  0
    1.9594  -12.1193   -9.3887 H   0  0  0  0  0
    2.8719  -11.5294  -10.7734 H   0  0  0  0  0
    4.0396   -9.8760   -9.3684 H   0  0  0  0  0
    3.2990  -10.4850   -7.9075 H   0  0  0  0  0
    1.4098  -10.8656   -7.1225 H   0  0  0  0  0
    0.1227   -9.8608   -6.7764 H   0  0  0  0  0
    0.1020   -8.1884   -9.6557 H   0  0  0  0  0
   -0.9577   -9.1731   -8.8278 H   0  0  0  0  0
    4.1398  -15.1676  -13.1067 H   0  0  0  0  0
    2.4641  -16.4801  -13.0563 H   0  0  0  0  0
    2.8457  -17.3642  -10.8406 H   0  0  0  0  0
    1.2307  -17.4966  -11.4657 H   0  0  0  0  0
   -0.1245  -14.9226  -10.5356 H   0  0  0  0  0
   -1.0423  -14.3220   -8.3526 H   0  0  0  0  0
    1.5346  -17.1801   -6.4388 H   0  0  0  0  0
    2.4733  -17.7977   -8.6086 H   0  0  0  0  0
    0.1230  -15.7797   -5.3586 H   0  0  0  0  0
   -0.1324  -14.1353  -13.8179 H   0  0  0  0  0
   -0.6490  -15.8205  -15.1723 H   0  0  0  0  0
    2.2354  -16.8068  -15.0783 H   0  0  0  0  0
    1.8267  -15.2511  -15.7630 H   0  0  0  0  0
    1.3910  -19.0996  -16.4489 H   0  0  0  0  0
    0.5917  -19.3800  -18.8064 H   0  0  0  0  0
   -0.3249  -17.8155  -20.9523 H   0  0  0  0  0
   -0.7920  -15.4484  -21.5606 H   0  0  0  0  0
   -0.4142  -13.6339  -19.9287 H   0  0  0  0  0
    0.4391  -14.1362  -17.6600 H   0  0  0  0  0
   -1.2840  -18.3542  -12.5788 H   0  0  0  0  0
   -3.2545  -17.2688  -12.5434 H   0  0  0  0  0
   -2.2756  -14.9539  -14.2466 H   0  0  0  0  0
   -2.1493  -14.9937  -12.4852 H   0  0  0  0  0
   -4.6250  -15.2699  -12.3334 H   0  0  0  0  0
   -4.7413  -15.2830  -14.0908 H   0  0  0  0  0
   -3.6860  -12.9881  -14.1527 H   0  0  0  0  0
   -3.6608  -12.9440  -12.4069 H   0  0  0  0  0
   -4.9234  -12.9367  -10.7938 H   0  0  0  0  0
   -6.3078  -12.0956  -10.3866 H   0  0  0  0  0
   -7.8287  -12.2980  -13.3309 H   0  0  0  0  0
   -8.1557  -12.7849  -11.7708 H   0  0  0  0  0
   -3.6399  -19.1162  -15.6905 H   0  0  0  0  0
   -4.2819  -20.6662  -14.2294 H   0  0  0  0  0
   -3.3436  -19.1389  -11.7775 H   0  0  0  0  0
   -2.3243  -20.2368  -12.7126 H   0  0  0  0  0
   -3.9065  -22.0900  -12.2842 H   0  0  0  0  0
   -5.0001  -20.9968  -11.4309 H   0  0  0  0  0
   -2.1298  -21.6461  -10.5780 H   0  0  0  0  0
   -3.6112  -22.2785   -9.8383 H   0  0  0  0  0
   -3.2331  -20.5517   -9.7212 H   0  0  0  0  0
   -7.4108  -18.7907  -13.9565 H   0  0  0  0  0
   -7.8535  -20.1247  -15.6619 H   0  0  0  0  0
   -4.9647  -20.9157  -16.1562 H   0  0  0  0  0
   -5.6576  -19.3912  -16.7187 H   0  0  0  0  0
   -7.4176  -20.6698  -17.9449 H   0  0  0  0  0
   -6.7332  -22.1849  -17.3646 H   0  0  0  0  0
   -4.5588  -21.6233  -18.4916 H   0  0  0  0  0
   -5.2381  -20.1364  -19.1117 H   0  0  0  0  0
   -6.8252  -19.4639  -20.2614 H   0  0  0  0  0
   -7.3888  -19.8205  -21.7924 H   0  0  0  0  0
   -7.1058  -23.1261  -21.6107 H   0  0  0  0  0
   -8.3316  -22.0238  -21.8642 H   0  0  0  0  0
   -8.0633  -23.1073  -13.5849 H   0  0  0  0  0
  -10.1821  -22.5342  -13.7746 H   0  0  0  0  0
   -9.5663  -19.6431  -14.6055 H   0  0  0  0  0
   -9.5086  -20.1836  -12.9454 H   0  0  0  0  0
  -11.5927  -20.8297  -11.7530 H   0  0  0  0  0
  -14.0356  -20.5839  -11.6348 H   0  0  0  0  0
  -14.1330  -19.3436  -15.7526 H   0  0  0  0  0
  -11.6832  -19.5779  -15.8901 H   0  0  0  0  0
  -15.9059  -19.9944  -12.7730 H   0  0  0  0  0
  -10.0507  -24.1830  -15.4705 H   0  0  0  0  0
  -10.1791  -23.6782  -17.1285 H   0  0  0  0  0
   15.2196  -11.2378   -1.3529 H   0  0  0  0  0
   17.6420   -8.9130   -0.3215 H   0  0  0  0  0
   19.7042  -11.0239   -1.2095 H   0  0  0  0  0
   18.9111  -10.9744    0.3584 H   0  0  0  0  0
   19.8969   -8.7346    0.8102 H   0  0  0  0  0
   20.8539   -8.8817   -0.6680 H   0  0  0  0  0
   21.9142  -10.9462    0.2147 H   0  0  0  0  0
   20.9385  -10.8869    1.6667 H   0  0  0  0  0
   20.4286   -9.5183    3.1801 H   0  0  0  0  0
   21.3250   -8.7324    4.3524 H   0  0  0  0  0
   23.8419   -7.7860    2.4031 H   0  0  0  0  0
   22.6987   -7.0247    3.3446 H   0  0  0  0  0
   18.5708   -9.3397   -3.0896 H   0  0  0  0  0
   18.3285   -5.4577   -1.9733 H   0  0  0  0  0
   16.3409   -7.1737   -0.3734 H   0  0  0  0  0
   15.9264   -6.3141   -1.8365 H   0  0  0  0  0
   16.7834   -5.6462    1.9535 H   0  0  0  0  0
   16.2866   -3.2452    2.4718 H   0  0  0  0  0
   15.5783   -0.8749    1.1429 H   0  0  0  0  0
   15.0711   -0.0111   -1.1348 H   0  0  0  0  0
   15.1498   -1.5138   -3.0940 H   0  0  0  0  0
   15.7441   -3.9038   -2.8284 H   0  0  0  0  0
   19.9764   -6.5879   -0.7868 H   0  0  0  0  0
   19.0085   -5.7273    0.2008 H   0  0  0  0  0
  1  2  1  0  0  0
  1167  1  0  0  0
  1168  1  0  0  0
  1169  1  0  0  0
  2  3  1  0  0  0
  2170  1  0  0  0
  2171  1  0  0  0
  3  4  1  0  0  0
  3172  1  0  0  0
  3173  1  0  0  0
  4141  1  0  0  0
  4  5  1  0  0  0
  4174  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7175  1  0  0  0
  8 16  1  0  0  0
  8  9  1  0  0  0
  8176  1  0  0  0
  9 10  1  0  0  0
  9177  1  0  0  0
  9178  1  0  0  0
 10 11  1  0  0  0
 10179  1  0  0  0
 10180  1  0  0  0
 11 12  1  0  0  0
 11181  1  0  0  0
 11182  1  0  0  0
 12 13  2  0  0  0
 13 15  1  0  0  0
 13 14  1  0  0  0
 14183  1  0  0  0
 14184  1  0  0  0
 15185  1  0  0  0
 15186  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18187  1  0  0  0
 19 28  1  0  0  0
 19 20  1  0  0  0
 19188  1  0  0  0
 20 21  1  0  0  0
 20189  1  0  0  0
 20190  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22191  1  0  0  0
 23 24  2  0  0  0
 23192  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25193  1  0  0  0
 26194  1  0  0  0
 27195  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 31  1  0  0  0
 30196  1  0  0  0
 31 42  1  0  0  0
 31 32  1  0  0  0
 31197  1  0  0  0
 32 33  1  0  0  0
 32198  1  0  0  0
 32199  1  0  0  0
 33 41  1  0  0  0
 33 34  2  0  0  0
 34 35  1  0  0  0
 34200  1  0  0  0
 35 36  1  0  0  0
 35201  1  0  0  0
 36 41  1  0  0  0
 36 37  2  0  0  0
 37 38  1  0  0  0
 37202  1  0  0  0
 38 39  2  0  0  0
 38203  1  0  0  0
 39 40  1  0  0  0
 39204  1  0  0  0
 40 41  2  0  0  0
 40205  1  0  0  0
 42 44  1  0  0  0
 42 43  2  0  0  0
 44 45  1  0  0  0
 44206  1  0  0  0
 45 53  1  0  0  0
 45 46  1  0  0  0
 45207  1  0  0  0
 46 47  1  0  0  0
 46208  1  0  0  0
 46209  1  0  0  0
 47 48  1  0  0  0
 47210  1  0  0  0
 47211  1  0  0  0
 48 49  1  0  0  0
 48212  1  0  0  0
 48213  1  0  0  0
 49 50  2  0  0  0
 50 52  1  0  0  0
 50 51  1  0  0  0
 51214  1  0  0  0
 51215  1  0  0  0
 52216  1  0  0  0
 52217  1  0  0  0
 53 55  1  0  0  0
 53 54  2  0  0  0
 55 56  1  0  0  0
 55218  1  0  0  0
 56 60  1  0  0  0
 56 57  1  0  0  0
 56219  1  0  0  0
 57 58  1  0  0  0
 57220  1  0  0  0
 57221  1  0  0  0
 58 59  1  0  0  0
 58222  1  0  0  0
 58223  1  0  0  0
 59224  1  0  0  0
 59225  1  0  0  0
 59226  1  0  0  0
 60 62  1  0  0  0
 60 61  2  0  0  0
 62 63  1  0  0  0
 62227  1  0  0  0
 63 71  1  0  0  0
 63 64  1  0  0  0
 63228  1  0  0  0
 64 65  1  0  0  0
 64229  1  0  0  0
 64230  1  0  0  0
 65 66  1  0  0  0
 65231  1  0  0  0
 65232  1  0  0  0
 66 67  1  0  0  0
 66233  1  0  0  0
 66234  1  0  0  0
 67 68  2  0  0  0
 68 70  1  0  0  0
 68 69  1  0  0  0
 69235  1  0  0  0
 69236  1  0  0  0
 70237  1  0  0  0
 70238  1  0  0  0
 71 73  1  0  0  0
 71 72  2  0  0  0
 73 74  1  0  0  0
 73239  1  0  0  0
 74 83  1  0  0  0
 74 75  1  0  0  0
 74240  1  0  0  0
 75 76  1  0  0  0
 75241  1  0  0  0
 75242  1  0  0  0
 76 77  2  0  0  0
 76 81  1  0  0  0
 77 78  1  0  0  0
 77243  1  0  0  0
 78 79  2  0  0  0
 78244  1  0  0  0
 79 80  1  0  0  0
 79 82  1  0  0  0
 80 81  2  0  0  0
 80245  1  0  0  0
 81246  1  0  0  0
 82247  1  0  0  0
 83 85  1  0  0  0
 83 84  2  0  0  0
 85 86  1  0  0  0
 85248  1  0  0  0
 86 97  1  0  0  0
 86 87  1  0  0  0
 86249  1  0  0  0
 87 88  1  0  0  0
 87250  1  0  0  0
 87251  1  0  0  0
 88 96  1  0  0  0
 88 89  2  0  0  0
 89 90  1  0  0  0
 89252  1  0  0  0
 90 91  1  0  0  0
 90253  1  0  0  0
 91 96  1  0  0  0
 91 92  2  0  0  0
 92 93  1  0  0  0
 92254  1  0  0  0
 93 94  2  0  0  0
 93255  1  0  0  0
 94 95  1  0  0  0
 94256  1  0  0  0
 95 96  2  0  0  0
 95257  1  0  0  0
 97 99  1  0  0  0
 97 98  2  0  0  0
 99100  1  0  0  0
 99258  1  0  0  0
100108  1  0  0  0
100101  1  0  0  0
100259  1  0  0  0
101102  1  0  0  0
101260  1  0  0  0
101261  1  0  0  0
102103  1  0  0  0
102262  1  0  0  0
102263  1  0  0  0
103104  1  0  0  0
103264  1  0  0  0
103265  1  0  0  0
104105  2  0  0  0
105107  1  0  0  0
105106  1  0  0  0
106266  1  0  0  0
106267  1  0  0  0
107268  1  0  0  0
107269  1  0  0  0
108110  1  0  0  0
108109  2  0  0  0
110111  1  0  0  0
110270  1  0  0  0
111115  1  0  0  0
111112  1  0  0  0
111271  1  0  0  0
112113  1  0  0  0
112272  1  0  0  0
112273  1  0  0  0
113114  1  0  0  0
113274  1  0  0  0
113275  1  0  0  0
114276  1  0  0  0
114277  1  0  0  0
114278  1  0  0  0
115117  1  0  0  0
115116  2  0  0  0
117118  1  0  0  0
117279  1  0  0  0
118126  1  0  0  0
118119  1  0  0  0
118280  1  0  0  0
119120  1  0  0  0
119281  1  0  0  0
119282  1  0  0  0
120121  1  0  0  0
120283  1  0  0  0
120284  1  0  0  0
121122  1  0  0  0
121285  1  0  0  0
121286  1  0  0  0
122123  2  0  0  0
123125  1  0  0  0
123124  1  0  0  0
124287  1  0  0  0
124288  1  0  0  0
125289  1  0  0  0
125290  1  0  0  0
126128  1  0  0  0
126127  2  0  0  0
128129  1  0  0  0
128291  1  0  0  0
129138  1  0  0  0
129130  1  0  0  0
129292  1  0  0  0
130131  1  0  0  0
130293  1  0  0  0
130294  1  0  0  0
131132  2  0  0  0
131136  1  0  0  0
132133  1  0  0  0
132295  1  0  0  0
133134  2  0  0  0
133296  1  0  0  0
134135  1  0  0  0
134137  1  0  0  0
135136  2  0  0  0
135297  1  0  0  0
136298  1  0  0  0
137299  1  0  0  0
138140  1  0  0  0
138139  2  0  0  0
140300  1  0  0  0
140301  1  0  0  0
141142  1  0  0  0
141302  1  0  0  0
142144  1  0  0  0
142143  2  0  0  0
144152  1  0  0  0
144145  1  0  0  0
144303  1  0  0  0
145146  1  0  0  0
145304  1  0  0  0
145305  1  0  0  0
146147  1  0  0  0
146306  1  0  0  0
146307  1  0  0  0
147148  1  0  0  0
147308  1  0  0  0
147309  1  0  0  0
148149  2  0  0  0
149151  1  0  0  0
149150  1  0  0  0
150310  1  0  0  0
150311  1  0  0  0
151312  1  0  0  0
151313  1  0  0  0
152153  1  0  0  0
152314  1  0  0  0
153155  1  0  0  0
153154  2  0  0  0
155166  1  0  0  0
155156  1  0  0  0
155315  1  0  0  0
156157  1  0  0  0
156316  1  0  0  0
156317  1  0  0  0
157165  1  0  0  0
157158  2  0  0  0
158159  1  0  0  0
158318  1  0  0  0
159160  1  0  0  0
159319  1  0  0  0
160165  1  0  0  0
160161  2  0  0  0
161162  1  0  0  0
161320  1  0  0  0
162163  2  0  0  0
162321  1  0  0  0
163164  1  0  0  0
163322  1  0  0  0
164165  2  0  0  0
164323  1  0  0  0
166324  1  0  0  0
166325  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL413871

>  <PubChem CID>
44409453

>  <Formula>
C111H159N37O18

>  <Molecular Weight>
2299.734000

>  <IUPAC Name>


>  <XlogP>
-0.6

>  <Hydrogen Bond Donors>
34

>  <Hydrogen Bond Acceptors>
25

>  <Canonical SMILES>
CCCC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)NC(CC5=CNC6=CC=CC=C65)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC7=CC=C(C=C7)O)C(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC8=CNC9=CC=CC=C98)N

>  <Isomeric SMILES>
CCC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)N[C@@H](CC5=CNC6=CC=CC=C65)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC7=CC=C(C=C7)O)C(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC8=CNC9=CC=CC=C98)N

>  <InChI Std. ID>
InChI=1S/C111H159N37O18/c1-4-19-77(136-96(157)80(28-13-46-126-106(114)115)135-92(153)73(112)55-64-58-132-74-25-10-7-22-70(64)74)94(155)140-84(32-17-50-130-110(122)123)100(161)145-87(53-62-36-42-68(150)43-37-62)102(163)148-90(57-66-60-134-76-27-12-9-24-72(66)76)105(166)143-82(30-15-48-128-108(118)119)98(159)138-79(21-6-3)95(156)141-85(33-18-51-131-111(124)125)101(162)146-88(54-63-38-44-69(151)45-39-63)103(164)147-89(56-65-59-133-75-26-11-8-23-71(65)75)104(165)142-81(29-14-47-127-107(116)117)97(158)137-78(20-5-2)93(154)139-83(31-16-49-129-109(120)121)99(160)144-86(91(113)152)52-61-34-40-67(149)41-35-61/h7-12,22-27,34-45,58-60,73,77-90,132-134,149-151H,4-6,13-21,28-33,46-57,112H2,1-3H3,(H2,113,152)(H,135,153)(H,136,157)(H,137,158)(H,138,159)(H,139,154)(H,140,155)(H,141,156)(H,142,165)(H,143,166)(H,144,160)(H,145,161)(H,146,162)(H,147,164)(H,148,163)(H4,114,115,126)(H4,116,117,127)(H4,118,119,128)(H4,120,121,129)(H4,122,123,130)(H4,124,125,131)/t73-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-/m0/s1

>  <InChI Key>
DRBRBJSYRQHXHE-TWUBVJIJSA-N

