HMDB0253332 RDKit 3D Ibrutinib 57 61 0 0 0 0 0 0 0 0999 V2000 -6.9990 2.1687 2.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0631 1.6844 1.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4013 1.3016 0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5792 1.4316 -0.0865 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3699 0.7851 -0.5306 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6648 0.3879 -1.8942 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1975 -1.0089 -2.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9738 -1.3880 -1.3998 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2060 -0.1576 -1.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8800 -0.4133 -0.5591 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8479 0.4083 -0.6176 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2468 -0.1536 -0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5646 0.4244 0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6634 -0.2408 -0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9129 0.3487 -0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0797 1.5540 0.4899 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3667 2.1028 0.6714 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4560 1.4049 0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0836 0.4931 1.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1834 -0.2384 0.5727 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6460 -0.0312 -0.7072 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0399 0.8835 -1.5636 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9345 1.5957 -1.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9616 2.2064 0.9488 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6992 1.6327 0.7521 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 -1.4140 0.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4828 -2.4286 1.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8395 -2.2949 1.4059 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2279 -3.5488 1.3257 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5247 -3.6565 0.9903 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1806 -2.6687 0.3525 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5222 -1.5542 0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0095 0.6416 -0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7702 2.4617 3.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0135 2.2807 2.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0481 1.5816 2.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0923 1.0932 -2.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7449 0.4792 -2.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9862 -1.7750 -1.9952 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9732 -1.1159 -3.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4086 -2.1296 -1.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3397 -1.8391 -0.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1201 0.4701 -1.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6096 -1.1956 -0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7646 -0.1947 -0.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7573 0.2890 2.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6852 -0.9568 1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4950 -0.5677 -1.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4017 1.0474 -2.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4397 2.3195 -1.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0622 3.1551 1.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8365 2.1659 1.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -2.8428 0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1733 -1.6594 2.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0353 -4.5886 1.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0780 -0.0107 0.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5437 1.6156 0.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 16 24 1 0 24 25 2 0 12 26 1 0 26 27 2 0 27 28 1 0 27 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 9 33 1 0 33 5 1 0 32 10 1 0 25 13 1 0 32 26 1 0 23 18 1 0 1 34 1 0 1 35 1 0 2 36 1 0 6 37 1 0 6 38 1 0 7 39 1 0 7 40 1 0 8 41 1 0 8 42 1 0 9 43 1 0 14 44 1 0 15 45 1 0 19 46 1 0 20 47 1 0 21 48 1 0 22 49 1 0 23 50 1 0 24 51 1 0 25 52 1 0 28 53 1 0 28 54 1 0 30 55 1 0 33 56 1 0 33 57 1 0 M END