
 CHEMBL3923084

438445  0  0  0  0  0  0  0  0999 V2000
   57.6435   53.2324  -12.5655 C   0  0  0  0  0
   56.6114   52.1515  -12.2875 C   0  0  0  0  0
   57.2558   50.9049  -11.6790 C   0  0  0  0  0
   56.2111   49.8169  -11.4111 C   0  0  0  0  0
   56.8031   48.5065  -10.8720 C   0  0  0  0  0
   57.6032   48.6687   -9.5479 C   0  0  0  0  0
   58.7692   49.0863   -9.6696 O   0  0  0  0  0
   57.1100   48.4258   -8.2691 N   0  0  0  0  0
   58.1223   48.0832   -7.2752 C   0  0  0  0  0
   57.8551   46.6049   -6.9796 C   0  0  0  0  0
   56.4603   46.3220   -7.5633 C   0  0  0  0  0
   55.8841   47.7141   -7.8742 C   0  0  0  0  0
   55.2105   48.2516   -6.5707 C   0  0  0  0  0
   55.6179   47.9300   -5.4466 O   0  0  0  0  0
   54.1560   49.1148   -6.5691 N   0  0  0  0  0
   53.6424   50.0474   -7.5804 C   0  0  0  0  0
   54.7046   51.0672   -8.0471 C   0  0  0  0  0
   55.3961   51.7578   -6.8623 C   0  0  0  0  0
   54.0801   52.1486   -8.9364 C   0  0  0  0  0
   52.9509   49.2509   -8.7092 C   0  0  0  0  0
   53.5394   48.9260   -9.7451 O   0  0  0  0  0
   51.6909   48.7382   -8.5558 N   0  0  0  0  0
   50.5179   49.3245   -7.8772 C   0  0  0  0  0
   50.6242   49.5927   -6.3745 C   0  0  0  0  0
   49.4054   49.2419   -5.7106 O   0  0  0  0  0
   50.1839   50.5984   -8.6631 C   0  0  0  0  0
   50.9425   51.5737   -8.6466 O   0  0  0  0  0
   49.1645   50.6464   -9.5688 N   0  0  0  0  0
   47.7776   50.1713   -9.4236 C   0  0  0  0  0
   47.6224   48.6483   -9.2909 C   0  0  0  0  0
   46.3037   48.0881   -9.8713 C   0  0  0  0  0
   45.0709   48.5389   -9.0899 C   0  0  0  0  0
   46.3604   46.5574   -9.8806 C   0  0  0  0  0
   47.1680   50.9492   -8.2383 C   0  0  0  0  0
   47.4520   50.6347   -7.0762 O   0  0  0  0  0
   46.3992   52.0615   -8.4228 N   0  0  0  0  0
   46.2269   52.9473   -9.5938 C   0  0  0  0  0
   47.5413   53.5766  -10.0834 C   0  0  0  0  0
   47.3010   54.9050  -10.5441 O   0  0  0  0  0
   45.4700   52.2372  -10.7290 C   0  0  0  0  0
   46.0196   51.8448  -11.7617 O   0  0  0  0  0
   44.1600   51.8890  -10.5739 N   0  0  0  0  0
   43.1458   52.5575   -9.7529 C   0  0  0  0  0
   42.0642   51.6033   -9.2345 C   0  0  0  0  0
   41.4651   52.0454   -7.9179 C   0  0  0  0  0
   40.5301   53.0897   -7.8705 C   0  0  0  0  0
   39.9735   53.4936   -6.6550 C   0  0  0  0  0
   40.3524   52.8511   -5.4826 C   0  0  0  0  0
   41.2795   51.8170   -5.5073 C   0  0  0  0  0
   41.8381   51.4149   -6.7220 C   0  0  0  0  0
   39.8290   53.2092   -4.2759 O   0  0  0  0  0
   42.5976   53.7425  -10.5631 C   0  0  0  0  0
   42.8084   54.8900  -10.1459 O   0  0  0  0  0
   41.9439   53.6720  -11.7473 N   0  0  0  0  0
   41.2448   52.6813  -12.5965 C   0  0  0  0  0
   42.0795   51.5389  -13.1901 C   0  0  0  0  0
   42.0273   50.1708  -12.5052 C   0  0  0  0  0
   42.9616   49.1826  -13.2115 C   0  0  0  0  0
   42.8736   47.8726  -12.5957 N   0  0  0  0  0
   43.5582   46.7953  -13.0413 C   0  0  0  0  0
   44.5441   46.7728  -13.8622 N   0  0  0  0  0
   43.0971   45.6480  -12.5084 N   0  0  0  0  0
   39.8097   52.3776  -12.1019 C   0  0  0  0  0
   39.3838   52.8254  -11.0390 O   0  0  0  0  0
   39.0015   51.6791  -12.9772 N   0  0  0  0  0
   37.6208   51.3673  -12.5901 C   0  0  0  0  0
   36.7111   51.2140  -13.8152 C   0  0  0  0  0
   35.3431   51.3480  -13.4308 O   0  0  0  0  0
   37.5960   50.0704  -11.7559 C   0  0  0  0  0
   38.5678   49.3173  -11.6535 O   0  0  0  0  0
   36.3878   49.8056  -11.1566 N   0  0  0  0  0
   36.1817   48.6747  -10.2675 C   0  0  0  0  0
   36.5516   49.0401   -8.8351 C   0  0  0  0  0
   34.7069   48.2280  -10.3291 C   0  0  0  0  0
   33.8099   48.9982  -10.6752 O   0  0  0  0  0
   34.4033   46.9453   -9.9317 N   0  0  0  0  0
   35.3478   45.8527  -10.0053 C   0  0  0  0  0
   34.8117   44.5252   -9.4779 C   0  0  0  0  0
   35.6833   43.3868  -10.0154 C   0  0  0  0  0
   35.1832   42.0018   -9.5984 C   0  0  0  0  0
   35.6957   40.8669  -10.4928 C   0  0  0  0  0
   37.2121   40.9068  -10.7168 C   0  0  0  0  0
   37.7613   41.2630  -11.7564 O   0  0  0  0  0
   37.9061   40.4498   -9.6608 O   0  0  0  0  0
   35.1211   40.9430  -11.8365 N   0  0  0  0  0
   34.9582   39.8091  -12.6050 C   0  0  0  0  0
   34.9381   38.6793  -12.1211 O   0  0  0  0  0
   34.9531   40.0552  -14.1473 C   0  0  0  0  0
   36.1503   39.2360  -14.6542 C   0  0  0  0  0
   35.9569   38.6712  -16.3725 S   0  0  0  0  0
   37.7919   37.8027  -16.7147 S   0  0  0  0  0
   37.6239   36.1444  -15.9810 C   0  0  0  0  0
   38.9965   35.6000  -15.5793 C   0  0  0  0  0
   39.6885   36.3769  -14.4376 C   0  0  0  0  0
   40.8952   36.6161  -14.4763 O   0  0  0  0  0
   38.9372   36.6400  -13.3137 N   0  0  0  0  0
   39.5516   37.0034  -12.0142 C   0  0  0  0  0
   39.9559   38.5032  -11.9806 C   0  0  0  0  0
   39.6831   39.2617  -11.0507 O   0  0  0  0  0
   40.7368   38.9095  -13.0367 N   0  0  0  0  0
   41.2112   40.2705  -13.2172 C   0  0  0  0  0
   40.6533   40.7977  -14.5566 C   0  0  0  0  0
   41.3151   40.8689  -15.5880 O   0  0  0  0  0
   39.3313   41.2109  -14.5037 N   0  0  0  0  0
   38.9687   42.3851  -15.2985 C   0  0  0  0  0
   39.0179   42.2246  -16.8506 C   0  0  0  0  0
   39.3253   43.1671  -17.5787 O   0  0  0  0  0
   38.4517   41.0660  -17.3464 N   0  0  0  0  0
   37.8106   40.9647  -18.6866 C   0  0  0  0  0
   36.3954   41.6164  -18.5588 C   0  0  0  0  0
   36.0893   42.2638  -17.5483 O   0  0  0  0  0
   35.4859   41.4339  -19.5868 N   0  0  0  0  0
   35.2404   40.1279  -20.1813 C   0  0  0  0  0
   33.9626   40.2946  -20.9885 C   0  0  0  0  0
   33.1836   41.3227  -20.1757 C   0  0  0  0  0
   34.2771   42.2787  -19.6951 C   0  0  0  0  0
   34.4659   43.4146  -20.7406 C   0  0  0  0  0
   35.2907   43.3276  -21.6537 O   0  0  0  0  0
   33.6051   44.4906  -20.7546 N   0  0  0  0  0
   33.1782   45.2184  -19.5517 C   0  0  0  0  0
   34.1928   46.3505  -19.3181 C   0  0  0  0  0
   34.5303   47.1048  -20.2353 O   0  0  0  0  0
   34.6373   46.6313  -18.0490 N   0  0  0  0  0
   35.4961   45.7174  -17.2791 C   0  0  0  0  0
   34.7039   44.6587  -16.4385 C   0  0  0  0  0
   33.6702   44.1086  -16.8051 O   0  0  0  0  0
   35.1875   44.4009  -15.1670 N   0  0  0  0  0
   34.2724   43.8308  -14.1672 C   0  0  0  0  0
   33.9477   42.3079  -14.2899 C   0  0  0  0  0
   32.8784   41.8211  -13.9262 O   0  0  0  0  0
   35.0656   41.5006  -14.4726 N   0  0  0  0  0
   32.9866   44.6646  -13.9940 C   0  0  0  0  0
   32.3869   44.5304  -12.5901 C   0  0  0  0  0
   31.0143   45.1894  -12.5043 C   0  0  0  0  0
   30.3486   44.8503  -11.2614 N   0  0  0  0  0
   30.6820   45.3895  -10.0701 C   0  0  0  0  0
   31.6073   46.2563   -9.8770 N   0  0  0  0  0
   29.9004   44.9122   -9.0832 N   0  0  0  0  0
   36.6372   45.1546  -18.1453 C   0  0  0  0  0
   37.5450   46.2567  -18.7313 C   0  0  0  0  0
   38.4197   45.8001  -19.9013 C   0  0  0  0  0
   39.6167   45.1341  -19.4228 N   0  0  0  0  0
   40.6530   44.8949  -20.2603 C   0  0  0  0  0
   40.8498   45.4870  -21.3820 N   0  0  0  0  0
   41.4866   43.9536  -19.7803 N   0  0  0  0  0
   31.7806   45.8655  -19.6902 C   0  0  0  0  0
   31.4659   46.8230  -18.5513 C   0  0  0  0  0
   31.5990   48.2083  -18.7455 C   0  0  0  0  0
   31.4986   49.0906  -17.6683 C   0  0  0  0  0
   31.2525   48.5967  -16.3945 C   0  0  0  0  0
   31.0743   47.2335  -16.1856 C   0  0  0  0  0
   31.1828   46.3467  -17.2629 C   0  0  0  0  0
   31.2164   49.4901  -15.3650 O   0  0  0  0  0
   38.6801   41.5552  -19.8102 C   0  0  0  0  0
   38.4466   40.9496  -21.1962 C   0  0  0  0  0
   39.5290   41.3834  -22.1901 C   0  0  0  0  0
   39.2511   40.8178  -23.5831 C   0  0  0  0  0
   40.3047   41.1853  -24.5229 N   0  0  0  0  0
   39.7427   43.6362  -14.8079 C   0  0  0  0  0
   38.9655   44.9315  -15.0573 C   0  0  0  0  0
   39.6595   46.1770  -14.5065 C   0  0  0  0  0
   38.8680   47.4309  -14.8970 C   0  0  0  0  0
   39.4616   48.6422  -14.3405 N   0  0  0  0  0
   42.7420   40.3309  -13.1989 C   0  0  0  0  0
   43.2310   41.7839  -13.1818 C   0  0  0  0  0
   44.7322   41.8834  -13.4173 C   0  0  0  0  0
   45.0954   43.2909  -13.4953 N   0  0  0  0  0
   46.1006   43.8035  -12.7509 C   0  0  0  0  0
   46.5476   43.2870  -11.6676 N   0  0  0  0  0
   46.5628   44.9529  -13.2769 N   0  0  0  0  0
   38.5632   36.6527  -10.8813 C   0  0  0  0  0
   39.1352   36.6069   -9.4845 C   0  0  0  0  0
   38.5428   37.3618   -8.4596 C   0  0  0  0  0
   39.0359   37.3100   -7.1540 C   0  0  0  0  0
   40.1169   36.4867   -6.8664 C   0  0  0  0  0
   40.7057   35.7160   -7.8607 C   0  0  0  0  0
   40.2140   35.7703   -9.1669 C   0  0  0  0  0
   40.6282   36.3985   -5.6062 O   0  0  0  0  0
   38.8983   34.2260  -15.0694 N   0  0  0  0  0
   40.0002   33.4123  -15.0035 C   0  0  0  0  0
   40.1889   32.8468  -13.9253 O   0  0  0  0  0
   40.9407   33.2561  -16.2250 C   0  0  0  0  0
   40.2347   33.0464  -17.5771 C   0  0  0  0  0
   40.9663   33.6523  -18.7572 C   0  0  0  0  0
   40.3687   34.6728  -19.5158 C   0  0  0  0  0
   41.0071   35.2168  -20.6462 C   0  0  0  0  0
   40.4059   36.2257  -21.4192 C   0  0  0  0  0
   41.0482   36.7420  -22.5466 C   0  0  0  0  0
   42.3007   36.2603  -22.9142 C   0  0  0  0  0
   42.9132   35.2613  -22.1561 C   0  0  0  0  0
   42.2778   34.7289  -21.0220 C   0  0  0  0  0
   42.8731   33.7131  -20.2601 C   0  0  0  0  0
   42.2232   33.1762  -19.1453 C   0  0  0  0  0
   41.9958   32.2712  -15.9278 N   0  0  0  0  0
   42.0620   30.9340  -15.7169 C   0  0  0  0  0
   43.2038   30.5077  -15.4866 O   0  0  0  0  0
   40.9099   29.9056  -15.8985 C   0  0  0  0  0
   39.5003   30.3313  -15.4978 C   0  0  0  0  0
   38.4828   29.1878  -15.4552 C   0  0  0  0  0
   37.0917   29.7383  -15.1316 C   0  0  0  0  0
   36.1647   28.6673  -14.8391 N   0  0  0  0  0
   36.1147   27.9967  -13.6682 C   0  0  0  0  0
   36.6706   28.2860  -12.5518 N   0  0  0  0  0
   35.3498   26.8953  -13.7602 N   0  0  0  0  0
   40.9649   29.4027  -17.2695 N   0  0  0  0  0
   41.5959   28.3074  -17.7799 C   0  0  0  0  0
   41.7475   28.2922  -19.0063 O   0  0  0  0  0
   42.0257   27.0927  -16.9235 C   0  0  0  0  0
   43.1882   27.3689  -15.9661 C   0  0  0  0  0
   43.8101   26.0838  -15.4096 C   0  0  0  0  0
   44.9360   26.3971  -14.4251 C   0  0  0  0  0
   45.4623   25.1689  -13.8703 N   0  0  0  0  0
   46.3420   24.3419  -14.4663 C   0  0  0  0  0
   47.1973   24.6212  -15.3778 N   0  0  0  0  0
   46.2711   23.0839  -13.9931 N   0  0  0  0  0
   40.8628   26.4907  -16.2434 N   0  0  0  0  0
   55.7782   47.4441  -10.8549 N   0  0  0  0  0
   57.1579   54.1230  -12.9764 H   0  0  0  0  0
   58.3874   52.8859  -13.2899 H   0  0  0  0  0
   58.1657   53.5228  -11.6482 H   0  0  0  0  0
   56.1008   51.8919  -13.2219 H   0  0  0  0  0
   55.8528   52.5480  -11.6034 H   0  0  0  0  0
   58.0243   50.5180  -12.3589 H   0  0  0  0  0
   57.7537   51.1872  -10.7450 H   0  0  0  0  0
   55.4633   50.2114  -10.7227 H   0  0  0  0  0
   55.6837   49.6075  -12.3516 H   0  0  0  0  0
   57.5525   48.1561  -11.5961 H   0  0  0  0  0
   57.9546   48.7018   -6.3870 H   0  0  0  0  0
   59.1551   48.2391   -7.5996 H   0  0  0  0  0
   58.5997   45.9649   -7.4662 H   0  0  0  0  0
   57.9016   46.4058   -5.9043 H   0  0  0  0  0
   56.5742   45.7487   -8.4917 H   0  0  0  0  0
   55.8424   45.7279   -6.8827 H   0  0  0  0  0
   55.1279   47.6445   -8.6365 H   0  0  0  0  0
   53.9294   49.3554   -5.6109 H   0  0  0  0  0
   52.8721   50.6228   -7.0631 H   0  0  0  0  0
   55.4788   50.5571   -8.6213 H   0  0  0  0  0
   56.0896   52.5297   -7.2132 H   0  0  0  0  0
   54.6657   52.2359   -6.2004 H   0  0  0  0  0
   55.9801   51.0478   -6.2688 H   0  0  0  0  0
   53.3319   52.7284   -8.3852 H   0  0  0  0  0
   54.8448   52.8489   -9.2885 H   0  0  0  0  0
   53.5975   51.7181   -9.8186 H   0  0  0  0  0
   51.4516   48.2087   -9.3862 H   0  0  0  0  0
   49.7465   48.5752   -8.0260 H   0  0  0  0  0
   50.8386   50.6387   -6.1365 H   0  0  0  0  0
   51.3993   48.9670   -5.9238 H   0  0  0  0  0
   48.6929   49.8410   -6.0264 H   0  0  0  0  0
   49.2497   51.5052  -10.0964 H   0  0  0  0  0
   47.2994   50.4664  -10.3531 H   0  0  0  0  0
   48.4490   48.1670   -9.8301 H   0  0  0  0  0
   47.6905   48.3368   -8.2421 H   0  0  0  0  0
   46.2008   48.4262  -10.9102 H   0  0  0  0  0
   44.1640   48.0777   -9.4962 H   0  0  0  0  0
   45.1457   48.2614   -8.0331 H   0  0  0  0  0
   44.9352   49.6196   -9.1478 H   0  0  0  0  0
   47.2290   46.2044  -10.4451 H   0  0  0  0  0
   46.4341   46.1556   -8.8642 H   0  0  0  0  0
   45.4635   46.1367  -10.3469 H   0  0  0  0  0
   46.1461   52.4832   -7.5349 H   0  0  0  0  0
   45.5886   53.7671   -9.2455 H   0  0  0  0  0
   47.9982   53.0175  -10.9038 H   0  0  0  0  0
   48.2642   53.6488   -9.2640 H   0  0  0  0  0
   48.1513   55.2662  -10.8529 H   0  0  0  0  0
   43.8408   51.4580  -11.4216 H   0  0  0  0  0
   43.6642   52.9834   -8.8874 H   0  0  0  0  0
   41.2504   51.4709   -9.9496 H   0  0  0  0  0
   42.4954   50.6033   -9.0943 H   0  0  0  0  0
   40.2159   53.5973   -8.7806 H   0  0  0  0  0
   39.2495   54.3023   -6.6492 H   0  0  0  0  0
   41.5645   51.3236   -4.5824 H   0  0  0  0  0
   42.5597   50.6013   -6.7233 H   0  0  0  0  0
   39.2105   53.9451   -4.4165 H   0  0  0  0  0
   41.6793   54.6246  -11.9820 H   0  0  0  0  0
   41.0381   53.3110  -13.4786 H   0  0  0  0  0
   43.1179   51.8717  -13.3063 H   0  0  0  0  0
   41.7208   51.3785  -14.2176 H   0  0  0  0  0
   41.0081   49.7860  -12.5142 H   0  0  0  0  0
   42.2994   50.2198  -11.4538 H   0  0  0  0  0
   42.6962   49.1090  -14.2722 H   0  0  0  0  0
   43.9925   49.5499  -13.1464 H   0  0  0  0  0
   41.9448   47.6236  -12.2685 H   0  0  0  0  0
   44.7532   47.7279  -14.1628 H   0  0  0  0  0
   43.0387   45.6801  -11.4974 H   0  0  0  0  0
   43.7016   44.8631  -12.7680 H   0  0  0  0  0
   39.4247   51.0445  -13.6477 H   0  0  0  0  0
   37.2413   52.1729  -11.9489 H   0  0  0  0  0
   36.8419   50.2403  -14.2985 H   0  0  0  0  0
   36.9258   51.9981  -14.5493 H   0  0  0  0  0
   34.8048   51.3265  -14.2436 H   0  0  0  0  0
   35.5776   50.3894  -11.3755 H   0  0  0  0  0
   36.8269   47.8671  -10.6242 H   0  0  0  0  0
   36.4003   48.1960   -8.1550 H   0  0  0  0  0
   37.5994   49.3508   -8.7666 H   0  0  0  0  0
   35.9352   49.8704   -8.4711 H   0  0  0  0  0
   33.4067   46.7301  -10.0717 H   0  0  0  0  0
   35.6280   45.7637  -11.0619 H   0  0  0  0  0
   36.2512   46.1173   -9.4469 H   0  0  0  0  0
   34.8071   44.5293   -8.3817 H   0  0  0  0  0
   33.7757   44.3729   -9.7969 H   0  0  0  0  0
   36.7154   43.5208   -9.6686 H   0  0  0  0  0
   35.7074   43.4625  -11.1067 H   0  0  0  0  0
   34.0860   41.9847   -9.6084 H   0  0  0  0  0
   35.4935   41.8191   -8.5620 H   0  0  0  0  0
   35.4358   39.8963  -10.0563 H   0  0  0  0  0
   38.8050   40.2181  -10.0204 H   0  0  0  0  0
   35.3960   41.7498  -12.3807 H   0  0  0  0  0
   33.9986   39.6710  -14.5263 H   0  0  0  0  0
   36.2949   38.3279  -14.0601 H   0  0  0  0  0
   37.0643   39.8283  -14.5691 H   0  0  0  0  0
   36.9444   36.1734  -15.1243 H   0  0  0  0  0
   37.1709   35.4868  -16.7313 H   0  0  0  0  0
   39.6701   35.6173  -16.4423 H   0  0  0  0  0
   37.9476   36.4329  -13.2981 H   0  0  0  0  0
   40.4757   36.4213  -11.9170 H   0  0  0  0  0
   41.0532   38.2062  -13.7074 H   0  0  0  0  0
   40.8207   40.9048  -12.4123 H   0  0  0  0  0
   38.9143   41.1755  -13.5723 H   0  0  0  0  0
   37.9054   42.5335  -15.0686 H   0  0  0  0  0
   38.1999   40.3579  -16.6693 H   0  0  0  0  0
   37.6756   39.8936  -18.8579 H   0  0  0  0  0
   35.0925   39.4074  -19.3698 H   0  0  0  0  0
   36.0769   39.7868  -20.7892 H   0  0  0  0  0
   33.4200   39.3537  -21.1147 H   0  0  0  0  0
   34.1905   40.6951  -21.9833 H   0  0  0  0  0
   32.7171   40.8291  -19.3143 H   0  0  0  0  0
   32.3961   41.8052  -20.7621 H   0  0  0  0  0
   34.0292   42.6915  -18.7224 H   0  0  0  0  0
   33.8544   45.1135  -21.5204 H   0  0  0  0  0
   33.1470   44.5234  -18.7373 H   0  0  0  0  0
   35.0426   47.5597  -18.0861 H   0  0  0  0  0
   35.9580   46.3774  -16.5307 H   0  0  0  0  0
   35.8720   45.0549  -14.8144 H   0  0  0  0  0
   34.8461   43.9130  -13.2347 H   0  0  0  0  0
   35.6038   41.7754  -15.2965 H   0  0  0  0  0
   33.2014   45.7255  -14.1745 H   0  0  0  0  0
   32.2407   44.3569  -14.7363 H   0  0  0  0  0
   33.0682   44.9977  -11.8741 H   0  0  0  0  0
   32.3014   43.4807  -12.2923 H   0  0  0  0  0
   31.0991   46.2768  -12.6135 H   0  0  0  0  0
   30.3814   44.8366  -13.3268 H   0  0  0  0  0
   30.0482   43.8832  -11.2099 H   0  0  0  0  0
   31.6164   46.5051   -8.8836 H   0  0  0  0  0
   28.9499   44.7342   -9.3888 H   0  0  0  0  0
   29.9034   45.4556   -8.2294 H   0  0  0  0  0
   36.2207   44.5599  -18.9618 H   0  0  0  0  0
   37.2396   44.4762  -17.5430 H   0  0  0  0  0
   38.1668   46.6778  -17.9356 H   0  0  0  0  0
   36.9345   47.0824  -19.1078 H   0  0  0  0  0
   38.7057   46.6927  -20.4708 H   0  0  0  0  0
   37.8606   45.1432  -20.5771 H   0  0  0  0  0
   39.4211   44.3515  -18.7930 H   0  0  0  0  0
   41.6853   45.1011  -21.8196 H   0  0  0  0  0
   41.4497   43.8365  -18.7737 H   0  0  0  0  0
   42.4301   43.9711  -20.1381 H   0  0  0  0  0
   31.0114   45.0840  -19.7279 H   0  0  0  0  0
   31.7055   46.4008  -20.6460 H   0  0  0  0  0
   31.8374   48.6076  -19.7300 H   0  0  0  0  0
   31.6352   50.1575  -17.8214 H   0  0  0  0  0
   30.8749   46.8431  -15.1940 H   0  0  0  0  0
   31.0909   45.2776  -17.0806 H   0  0  0  0  0
   31.0254   49.0176  -14.5372 H   0  0  0  0  0
   39.7371   41.4079  -19.5548 H   0  0  0  0  0
   38.5041   42.6318  -19.8869 H   0  0  0  0  0
   37.4752   41.2760  -21.5800 H   0  0  0  0  0
   38.4378   39.8554  -21.1308 H   0  0  0  0  0
   40.5074   41.0347  -21.8359 H   0  0  0  0  0
   39.5714   42.4785  -22.2353 H   0  0  0  0  0
   38.2920   41.1896  -23.9599 H   0  0  0  0  0
   39.1821   39.7256  -23.5415 H   0  0  0  0  0
   40.3328   42.2032  -24.6039 H   0  0  0  0  0
   41.2114   40.9193  -24.1411 H   0  0  0  0  0
   40.7234   43.6926  -15.2966 H   0  0  0  0  0
   39.9312   43.5536  -13.7295 H   0  0  0  0  0
   37.9775   44.8483  -14.5953 H   0  0  0  0  0
   38.8168   45.0702  -16.1290 H   0  0  0  0  0
   40.6789   46.2408  -14.9067 H   0  0  0  0  0
   39.7403   46.1023  -13.4153 H   0  0  0  0  0
   37.8306   47.3531  -14.5534 H   0  0  0  0  0
   38.8453   47.5330  -15.9850 H   0  0  0  0  0
   39.3462   48.6051  -13.3172 H   0  0  0  0  0
   40.4661   48.5905  -14.5096 H   0  0  0  0  0
   43.1251   39.8125  -12.3108 H   0  0  0  0  0
   43.1519   39.8027  -14.0692 H   0  0  0  0  0
   42.7155   42.3765  -13.9465 H   0  0  0  0  0
   42.9765   42.2423  -12.2175 H   0  0  0  0  0
   45.2696   41.3531  -12.6235 H   0  0  0  0  0
   44.9997   41.4004  -14.3646 H   0  0  0  0  0
   45.1116   43.6348  -14.4513 H   0  0  0  0  0
   47.3162   43.8542  -11.3107 H   0  0  0  0  0
   45.8180   45.5608  -13.6477 H   0  0  0  0  0
   47.1536   45.4990  -12.6680 H   0  0  0  0  0
   38.1259   35.6626  -11.0726 H   0  0  0  0  0
   37.7186   37.3549  -10.9156 H   0  0  0  0  0
   37.6856   37.9985   -8.6676 H   0  0  0  0  0
   38.5624   37.9097   -6.3832 H   0  0  0  0  0
   41.5422   35.0666   -7.6171 H   0  0  0  0  0
   40.6772   35.1390   -9.9216 H   0  0  0  0  0
   40.1189   36.9833   -5.0217 H   0  0  0  0  0
   38.4117   34.1508  -14.1806 H   0  0  0  0  0
   41.4841   34.2109  -16.2644 H   0  0  0  0  0
   39.2208   33.4613  -17.5476 H   0  0  0  0  0
   40.0988   31.9889  -17.8060 H   0  0  0  0  0
   39.3831   35.0432  -19.2422 H   0  0  0  0  0
   39.4258   36.6141  -21.1543 H   0  0  0  0  0
   40.5702   37.5160  -23.1420 H   0  0  0  0  0
   42.8004   36.6578  -23.7942 H   0  0  0  0  0
   43.8906   34.8946  -22.4626 H   0  0  0  0  0
   43.8484   33.3183  -20.5396 H   0  0  0  0  0
   42.7126   32.3712  -18.6004 H   0  0  0  0  0
   42.9035   32.6832  -15.7340 H   0  0  0  0  0
   41.1656   29.0939  -15.2159 H   0  0  0  0  0
   39.1105   31.1008  -16.1640 H   0  0  0  0  0
   39.5397   30.7424  -14.4873 H   0  0  0  0  0
   38.4491   28.6583  -16.4142 H   0  0  0  0  0
   38.7908   28.4600  -14.6954 H   0  0  0  0  0
   36.7153   30.3003  -15.9944 H   0  0  0  0  0
   37.1295   30.4486  -14.2976 H   0  0  0  0  0
   35.9760   28.0641  -15.6336 H   0  0  0  0  0
   37.2032   29.1495  -12.6378 H   0  0  0  0  0
   34.4398   27.0827  -14.1620 H   0  0  0  0  0
   35.2429   26.4888  -12.8346 H   0  0  0  0  0
   40.8269   30.0767  -18.0122 H   0  0  0  0  0
   42.3725   26.3439  -17.6485 H   0  0  0  0  0
   42.8665   27.9765  -15.1173 H   0  0  0  0  0
   43.9594   27.9464  -16.4911 H   0  0  0  0  0
   43.0450   25.4843  -14.9008 H   0  0  0  0  0
   44.1942   25.4714  -16.2346 H   0  0  0  0  0
   45.7236   26.9863  -14.9067 H   0  0  0  0  0
   44.5479   27.0077  -13.6016 H   0  0  0  0  0
   44.8974   24.7513  -13.1418 H   0  0  0  0  0
   47.1459   25.6187  -15.5858 H   0  0  0  0  0
   46.8914   22.4948  -14.5410 H   0  0  0  0  0
   45.3343   22.7047  -14.0033 H   0  0  0  0  0
   40.4620   27.1393  -15.5742 H   0  0  0  0  0
   40.1397   26.3016  -16.9383 H   0  0  0  0  0
   55.6072   47.1530  -11.8174 H   0  0  0  0  0
   54.8869   47.8816  -10.5775 H   0  0  0  0  0
  1  2  1  0  0  0
  1218  1  0  0  0
  1219  1  0  0  0
  1220  1  0  0  0
  2  3  1  0  0  0
  2221  1  0  0  0
  2222  1  0  0  0
  3  4  1  0  0  0
  3223  1  0  0  0
  3224  1  0  0  0
  4  5  1  0  0  0
  4225  1  0  0  0
  4226  1  0  0  0
  5217  1  0  0  0
  5  6  1  0  0  0
  5227  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 12  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9228  1  0  0  0
  9229  1  0  0  0
 10 11  1  0  0  0
 10230  1  0  0  0
 10231  1  0  0  0
 11 12  1  0  0  0
 11232  1  0  0  0
 11233  1  0  0  0
 12 13  1  0  0  0
 12234  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15235  1  0  0  0
 16 20  1  0  0  0
 16 17  1  0  0  0
 16236  1  0  0  0
 17 19  1  0  0  0
 17 18  1  0  0  0
 17237  1  0  0  0
 18238  1  0  0  0
 18239  1  0  0  0
 18240  1  0  0  0
 19241  1  0  0  0
 19242  1  0  0  0
 19243  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22244  1  0  0  0
 23 26  1  0  0  0
 23 24  1  0  0  0
 23245  1  0  0  0
 24 25  1  0  0  0
 24246  1  0  0  0
 24247  1  0  0  0
 25248  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 29  1  0  0  0
 28249  1  0  0  0
 29 34  1  0  0  0
 29 30  1  0  0  0
 29250  1  0  0  0
 30 31  1  0  0  0
 30251  1  0  0  0
 30252  1  0  0  0
 31 33  1  0  0  0
 31 32  1  0  0  0
 31253  1  0  0  0
 32254  1  0  0  0
 32255  1  0  0  0
 32256  1  0  0  0
 33257  1  0  0  0
 33258  1  0  0  0
 33259  1  0  0  0
 34 36  1  0  0  0
 34 35  2  0  0  0
 36 37  1  0  0  0
 36260  1  0  0  0
 37 40  1  0  0  0
 37 38  1  0  0  0
 37261  1  0  0  0
 38 39  1  0  0  0
 38262  1  0  0  0
 38263  1  0  0  0
 39264  1  0  0  0
 40 42  1  0  0  0
 40 41  2  0  0  0
 42 43  1  0  0  0
 42265  1  0  0  0
 43 52  1  0  0  0
 43 44  1  0  0  0
 43266  1  0  0  0
 44 45  1  0  0  0
 44267  1  0  0  0
 44268  1  0  0  0
 45 46  2  0  0  0
 45 50  1  0  0  0
 46 47  1  0  0  0
 46269  1  0  0  0
 47 48  2  0  0  0
 47270  1  0  0  0
 48 49  1  0  0  0
 48 51  1  0  0  0
 49 50  2  0  0  0
 49271  1  0  0  0
 50272  1  0  0  0
 51273  1  0  0  0
 52 54  1  0  0  0
 52 53  2  0  0  0
 54 55  1  0  0  0
 54274  1  0  0  0
 55 63  1  0  0  0
 55 56  1  0  0  0
 55275  1  0  0  0
 56 57  1  0  0  0
 56276  1  0  0  0
 56277  1  0  0  0
 57 58  1  0  0  0
 57278  1  0  0  0
 57279  1  0  0  0
 58 59  1  0  0  0
 58280  1  0  0  0
 58281  1  0  0  0
 59 60  1  0  0  0
 59282  1  0  0  0
 60 62  1  0  0  0
 60 61  2  0  0  0
 61283  1  0  0  0
 62284  1  0  0  0
 62285  1  0  0  0
 63 65  1  0  0  0
 63 64  2  0  0  0
 65 66  1  0  0  0
 65286  1  0  0  0
 66 69  1  0  0  0
 66 67  1  0  0  0
 66287  1  0  0  0
 67 68  1  0  0  0
 67288  1  0  0  0
 67289  1  0  0  0
 68290  1  0  0  0
 69 71  1  0  0  0
 69 70  2  0  0  0
 71 72  1  0  0  0
 71291  1  0  0  0
 72 74  1  0  0  0
 72 73  1  0  0  0
 72292  1  0  0  0
 73293  1  0  0  0
 73294  1  0  0  0
 73295  1  0  0  0
 74 76  1  0  0  0
 74 75  2  0  0  0
 76 77  1  0  0  0
 76296  1  0  0  0
 77 78  1  0  0  0
 77297  1  0  0  0
 77298  1  0  0  0
 78 79  1  0  0  0
 78299  1  0  0  0
 78300  1  0  0  0
 79 80  1  0  0  0
 79301  1  0  0  0
 79302  1  0  0  0
 80 81  1  0  0  0
 80303  1  0  0  0
 80304  1  0  0  0
 81 85  1  0  0  0
 81 82  1  0  0  0
 81305  1  0  0  0
 82 84  1  0  0  0
 82 83  2  0  0  0
 84306  1  0  0  0
 85 86  1  0  0  0
 85307  1  0  0  0
 86 88  1  0  0  0
 86 87  2  0  0  0
 88 89  1  0  0  0
 88131  1  0  0  0
 88308  1  0  0  0
 89 90  1  0  0  0
 89309  1  0  0  0
 89310  1  0  0  0
 90 91  1  0  0  0
 91 92  1  0  0  0
 92 93  1  0  0  0
 92311  1  0  0  0
 92312  1  0  0  0
 93179  1  0  0  0
 93 94  1  0  0  0
 93313  1  0  0  0
 94 96  1  0  0  0
 94 95  2  0  0  0
 96 97  1  0  0  0
 96314  1  0  0  0
 97171  1  0  0  0
 97 98  1  0  0  0
 97315  1  0  0  0
 98100  1  0  0  0
 98 99  2  0  0  0
100101  1  0  0  0
100316  1  0  0  0
101164  1  0  0  0
101102  1  0  0  0
101317  1  0  0  0
102104  1  0  0  0
102103  2  0  0  0
104105  1  0  0  0
104318  1  0  0  0
105159  1  0  0  0
105106  1  0  0  0
105319  1  0  0  0
106108  1  0  0  0
106107  2  0  0  0
108109  1  0  0  0
108320  1  0  0  0
109154  1  0  0  0
109110  1  0  0  0
109321  1  0  0  0
110112  1  0  0  0
110111  2  0  0  0
112116  1  0  0  0
112113  1  0  0  0
113114  1  0  0  0
113322  1  0  0  0
113323  1  0  0  0
114115  1  0  0  0
114324  1  0  0  0
114325  1  0  0  0
115116  1  0  0  0
115326  1  0  0  0
115327  1  0  0  0
116117  1  0  0  0
116328  1  0  0  0
117119  1  0  0  0
117118  2  0  0  0
119120  1  0  0  0
119329  1  0  0  0
120146  1  0  0  0
120121  1  0  0  0
120330  1  0  0  0
121123  1  0  0  0
121122  2  0  0  0
123124  1  0  0  0
123331  1  0  0  0
124139  1  0  0  0
124125  1  0  0  0
124332  1  0  0  0
125127  1  0  0  0
125126  2  0  0  0
127128  1  0  0  0
127333  1  0  0  0
128132  1  0  0  0
128129  1  0  0  0
128334  1  0  0  0
129130  2  0  0  0
129131  1  0  0  0
131335  1  0  0  0
132133  1  0  0  0
132336  1  0  0  0
132337  1  0  0  0
133134  1  0  0  0
133338  1  0  0  0
133339  1  0  0  0
134135  1  0  0  0
134340  1  0  0  0
134341  1  0  0  0
135136  1  0  0  0
135342  1  0  0  0
136138  1  0  0  0
136137  2  0  0  0
137343  1  0  0  0
138344  1  0  0  0
138345  1  0  0  0
139140  1  0  0  0
139346  1  0  0  0
139347  1  0  0  0
140141  1  0  0  0
140348  1  0  0  0
140349  1  0  0  0
141142  1  0  0  0
141350  1  0  0  0
141351  1  0  0  0
142143  1  0  0  0
142352  1  0  0  0
143145  1  0  0  0
143144  2  0  0  0
144353  1  0  0  0
145354  1  0  0  0
145355  1  0  0  0
146147  1  0  0  0
146356  1  0  0  0
146357  1  0  0  0
147148  2  0  0  0
147152  1  0  0  0
148149  1  0  0  0
148358  1  0  0  0
149150  2  0  0  0
149359  1  0  0  0
150151  1  0  0  0
150153  1  0  0  0
151152  2  0  0  0
151360  1  0  0  0
152361  1  0  0  0
153362  1  0  0  0
154155  1  0  0  0
154363  1  0  0  0
154364  1  0  0  0
155156  1  0  0  0
155365  1  0  0  0
155366  1  0  0  0
156157  1  0  0  0
156367  1  0  0  0
156368  1  0  0  0
157158  1  0  0  0
157369  1  0  0  0
157370  1  0  0  0
158371  1  0  0  0
158372  1  0  0  0
159160  1  0  0  0
159373  1  0  0  0
159374  1  0  0  0
160161  1  0  0  0
160375  1  0  0  0
160376  1  0  0  0
161162  1  0  0  0
161377  1  0  0  0
161378  1  0  0  0
162163  1  0  0  0
162379  1  0  0  0
162380  1  0  0  0
163381  1  0  0  0
163382  1  0  0  0
164165  1  0  0  0
164383  1  0  0  0
164384  1  0  0  0
165166  1  0  0  0
165385  1  0  0  0
165386  1  0  0  0
166167  1  0  0  0
166387  1  0  0  0
166388  1  0  0  0
167168  1  0  0  0
167389  1  0  0  0
168170  1  0  0  0
168169  2  0  0  0
169390  1  0  0  0
170391  1  0  0  0
170392  1  0  0  0
171172  1  0  0  0
171393  1  0  0  0
171394  1  0  0  0
172173  2  0  0  0
172177  1  0  0  0
173174  1  0  0  0
173395  1  0  0  0
174175  2  0  0  0
174396  1  0  0  0
175176  1  0  0  0
175178  1  0  0  0
176177  2  0  0  0
176397  1  0  0  0
177398  1  0  0  0
178399  1  0  0  0
179180  1  0  0  0
179400  1  0  0  0
180182  1  0  0  0
180181  2  0  0  0
182194  1  0  0  0
182183  1  0  0  0
182401  1  0  0  0
183184  1  0  0  0
183402  1  0  0  0
183403  1  0  0  0
184193  1  0  0  0
184185  2  0  0  0
185186  1  0  0  0
185404  1  0  0  0
186191  1  0  0  0
186187  2  0  0  0
187188  1  0  0  0
187405  1  0  0  0
188189  2  0  0  0
188406  1  0  0  0
189190  1  0  0  0
189407  1  0  0  0
190191  2  0  0  0
190408  1  0  0  0
191192  1  0  0  0
192193  2  0  0  0
192409  1  0  0  0
193410  1  0  0  0
194195  1  0  0  0
194411  1  0  0  0
195197  1  0  0  0
195196  2  0  0  0
197205  1  0  0  0
197198  1  0  0  0
197412  1  0  0  0
198199  1  0  0  0
198413  1  0  0  0
198414  1  0  0  0
199200  1  0  0  0
199415  1  0  0  0
199416  1  0  0  0
200201  1  0  0  0
200417  1  0  0  0
200418  1  0  0  0
201202  1  0  0  0
201419  1  0  0  0
202204  1  0  0  0
202203  2  0  0  0
203420  1  0  0  0
204421  1  0  0  0
204422  1  0  0  0
205206  1  0  0  0
205423  1  0  0  0
206208  1  0  0  0
206207  2  0  0  0
208216  1  0  0  0
208209  1  0  0  0
208424  1  0  0  0
209210  1  0  0  0
209425  1  0  0  0
209426  1  0  0  0
210211  1  0  0  0
210427  1  0  0  0
210428  1  0  0  0
211212  1  0  0  0
211429  1  0  0  0
211430  1  0  0  0
212213  1  0  0  0
212431  1  0  0  0
213215  1  0  0  0
213214  2  0  0  0
214432  1  0  0  0
215433  1  0  0  0
215434  1  0  0  0
216435  1  0  0  0
216436  1  0  0  0
217437  1  0  0  0
217438  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3923084

>  <PubChem CID>
134139204

>  <Formula>
C139H221N45O31S2

>  <Molecular Weight>
3082.701000

>  <IUPAC Name>


>  <XlogP>
-7.0

>  <Hydrogen Bond Donors>
50

>  <Hydrogen Bond Acceptors>
43

>  <Canonical SMILES>
CCCCC(C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CO)C(=O)NC(C)C(=O)NCCCCC(C(=O)O)NC(=O)C3CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N4CCCC4C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3)CCCNC(=N)N)CCCNC(=N)N)CC5=CC=C(C=C5)O)CCCCN)CCCCN)CCCNC(=N)N)CC6=CC=C(C=C6)O)NC(=O)C(CC7=CC8=CC=CC=C8C=C7)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)N)N

>  <Isomeric SMILES>
CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@@H](C(=O)O)NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N4CCC[C@H]4C(=O)N[C@H](C(=O)NC(C(=O)N[C@H](C(=O)N3)CCCNC(=N)N)CCCNC(=N)N)CC5=CC=C(C=C5)O)CCCCN)CCCCN)CCCNC(=N)N)CC6=CC=C(C=C6)O)NC(=O)[C@H](CC7=CC8=CC=CC=C8C=C7)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)N)N

>  <InChI Std. ID>
InChI=1S/C139H221N45O31S2/c1-7-8-27-88(143)131(212)183-62-23-38-108(183)129(210)182-109(76(4)5)130(211)179-104(72-187)125(206)172-97(64-75(2)3)118(199)178-103(71-186)124(205)174-98(66-78-40-47-84(188)48-41-78)119(200)169-93(35-21-60-161-138(152)153)116(197)177-102(70-185)123(204)163-77(6)110(191)156-55-16-13-31-96(133(214)215)171-126(207)105-73-216-217-74-106(181-122(203)101(69-81-39-46-82-25-9-10-26-83(82)65-81)173-115(196)90(32-18-57-158-135(146)147)164-111(192)87(142)28-17-56-157-134(144)145)127(208)175-99(67-79-42-49-85(189)50-43-79)120(201)167-91(33-19-58-159-136(148)149)112(193)165-89(29-11-14-53-140)114(195)170-95(30-12-15-54-141)132(213)184-63-24-37-107(184)128(209)176-100(68-80-44-51-86(190)52-45-80)121(202)168-92(34-20-59-160-137(150)151)113(194)166-94(117(198)180-105)36-22-61-162-139(154)155/h9-10,25-26,39-52,65,75-77,87-109,185-190H,7-8,11-24,27-38,53-64,66-74,140-143H2,1-6H3,(H,156,191)(H,163,204)(H,164,192)(H,165,193)(H,166,194)(H,167,201)(H,168,202)(H,169,200)(H,170,195)(H,171,207)(H,172,206)(H,173,196)(H,174,205)(H,175,208)(H,176,209)(H,177,197)(H,178,199)(H,179,211)(H,180,198)(H,181,203)(H,182,210)(H,214,215)(H4,144,145,157)(H4,146,147,158)(H4,148,149,159)(H4,150,151,160)(H4,152,153,161)(H4,154,155,162)/t77-,87-,88-,89-,90-,91-,92?,93-,94-,95+,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-/m0/s1

>  <InChI Key>
BYWKJETXRNGNIZ-BLKPYLRLSA-N

