HMDB0256210 RDKit 3D Pelitinib 56 58 0 0 0 0 0 0 0 0999 V2000 -2.3068 -5.1813 -3.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9712 -4.5707 -2.7043 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1793 -3.2692 -2.1791 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0527 -2.5340 -1.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2224 -3.0219 -1.9906 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3391 -2.2814 -1.6465 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5836 -2.7668 -1.8030 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6986 -2.0663 -1.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 -0.7777 -0.9529 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8035 -0.0441 -0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7630 0.5377 -0.3298 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3440 -0.2759 -0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1831 1.0397 -0.2507 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0803 1.1558 1.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1973 0.0546 1.9995 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0928 0.1517 3.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8626 1.3742 3.9863 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7591 1.4809 5.3308 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7453 2.4767 3.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4514 4.0228 3.9232 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8514 2.3714 1.8042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2217 -1.0099 -1.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9339 -0.5057 -0.9699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1900 -1.2387 -1.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4856 -0.7485 -1.1617 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9108 0.5036 -0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0773 1.3541 -0.3268 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3366 0.8490 -0.5972 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8547 1.9571 -0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2124 3.1782 0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5934 3.5266 1.6587 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0944 2.5963 2.6344 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0141 3.6548 1.8148 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0183 -5.0353 -2.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6947 -4.6641 -3.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2184 -6.2695 -3.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3631 -4.5115 -3.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4000 -5.2170 -2.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3100 -4.0259 -2.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6885 -2.4693 -1.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1363 1.9019 -0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3766 -0.9202 1.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1800 -0.6940 4.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7627 3.2340 1.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8855 0.4926 -0.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2980 -1.3937 -1.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0365 0.0487 -0.9234 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9783 1.9912 -0.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1369 3.2036 0.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5894 4.0104 -0.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8149 1.8061 2.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 2.1957 2.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9249 3.1648 3.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5830 2.7395 1.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3460 4.4644 1.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2738 3.9544 2.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 3 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 1 0 19 21 2 0 12 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 28 29 2 3 29 30 1 0 30 31 1 0 31 32 1 0 31 33 1 0 24 4 1 0 22 6 1 0 21 14 1 0 1 34 1 0 1 35 1 0 1 36 1 0 2 37 1 0 2 38 1 0 5 39 1 0 8 40 1 0 13 41 1 0 15 42 1 0 16 43 1 0 21 44 1 0 23 45 1 0 25 46 1 0 28 47 1 0 29 48 1 0 30 49 1 0 30 50 1 0 32 51 1 0 32 52 1 0 32 53 1 0 33 54 1 0 33 55 1 0 33 56 1 0 M END