HMDB0250534 RDKit 3D Crenolanib 62 67 0 0 0 0 0 0 0 0999 V2000 5.9962 -0.3119 -2.6983 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7901 0.1748 -1.5458 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1782 1.1966 -0.6214 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0820 0.8267 -0.0046 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8112 0.4501 0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1743 0.1390 1.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8694 -0.2450 1.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0951 -0.3540 0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6981 -0.0546 -1.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0230 0.3379 -1.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7333 -0.2394 -1.9880 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3893 -0.6313 -1.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1826 -0.7079 -0.0364 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1262 -1.0882 0.9848 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8049 -2.0607 1.9081 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6902 -2.4515 2.9048 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9268 -1.8416 2.9641 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8718 -2.1623 3.9165 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1011 -1.5252 3.9399 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3702 -0.5534 2.9852 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4477 -0.2082 2.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7116 0.7692 1.0542 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9585 1.9840 0.8575 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2433 2.4426 -0.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1641 1.2426 -1.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3281 1.6680 -2.8624 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2284 0.2182 -1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8490 0.5599 0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2343 -0.8610 2.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3396 -0.5147 1.0718 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2607 0.4527 -1.8614 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6520 -0.2689 -0.7208 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4572 -0.9746 -0.7655 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5338 0.5924 -3.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6480 -0.7889 -3.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2236 -1.0142 -2.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0374 1.4439 0.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0624 2.1759 -1.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7882 0.2274 2.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3706 -0.4874 2.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4300 0.5765 -2.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3216 -0.8509 -1.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1488 -2.5206 1.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4539 -3.2100 3.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6170 -2.9375 4.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7926 -1.8167 4.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3460 -0.0832 3.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8792 1.8670 0.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2644 2.7790 1.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2129 2.9727 -0.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4236 3.1257 -0.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1722 0.7719 -1.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2870 1.9582 -3.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0330 0.8278 -3.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0182 0.1840 -1.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7672 -0.8010 -1.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4776 -0.2810 0.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4860 1.4557 0.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5423 -0.0768 -2.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4864 1.5198 -1.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4679 -1.8937 -1.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9603 -1.1239 0.2127 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 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 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 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 21 29 1 0 29 30 2 0 2 31 1 0 31 32 1 0 32 33 1 0 33 2 1 0 10 5 1 0 30 14 1 0 13 8 1 0 29 17 1 0 28 22 1 0 1 34 1 0 1 35 1 0 1 36 1 0 3 37 1 0 3 38 1 0 6 39 1 0 7 40 1 0 10 41 1 0 12 42 1 0 15 43 1 0 16 44 1 0 18 45 1 0 19 46 1 0 20 47 1 0 23 48 1 0 23 49 1 0 24 50 1 0 24 51 1 0 25 52 1 0 26 53 1 0 26 54 1 0 27 55 1 0 27 56 1 0 28 57 1 0 28 58 1 0 31 59 1 0 31 60 1 0 33 61 1 0 33 62 1 0 M END