HMDB0304875 RDKit 3D Zanubrutinib 64 68 0 0 0 0 0 0 0 0999 V2000 -6.7161 2.9464 2.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3949 2.4463 1.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9693 1.5068 0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8752 1.1744 -0.6543 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7395 0.8790 0.0683 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5551 1.0055 0.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3607 0.2135 0.4129 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1176 0.0641 -1.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4268 -1.2146 -1.4504 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1784 -2.4415 -1.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4154 -3.7040 -1.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9856 -3.5325 -1.3434 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3688 -2.3346 -0.9348 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9112 -2.0280 -0.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8959 -3.0791 -0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1671 -2.7556 0.2575 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6954 -4.2935 -0.5287 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9575 -0.6817 -0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1007 0.0458 0.2873 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9718 0.8482 1.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0740 1.5718 1.8975 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2935 1.5127 1.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3838 2.2516 1.7684 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6271 2.1312 1.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4936 1.1425 1.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7474 0.9387 0.9507 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0693 1.8127 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2225 2.8108 -0.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9981 2.9674 0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4128 0.7260 0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3243 0.0187 -0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2571 -0.2122 -0.5568 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0555 -1.1888 -0.9813 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3690 0.2316 -1.8729 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6101 -0.0528 -1.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2311 3.6747 2.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7090 2.7664 2.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4560 2.8055 1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2665 2.0793 0.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8060 0.7543 1.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4404 -0.7806 0.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4532 0.6729 0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4403 0.8840 -1.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3760 -1.1641 -2.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6693 -2.4695 -0.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0517 -2.4918 -1.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6177 -4.4200 -0.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7429 -4.2808 -2.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 -4.3157 -1.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2798 -2.4572 1.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0131 -2.8109 -0.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0214 0.9041 1.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9427 2.1883 2.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2447 0.4537 2.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4180 0.1524 1.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0335 1.6990 -0.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5418 3.4771 -1.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3337 3.7549 -0.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3496 0.6603 -0.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4659 -0.5600 -1.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4727 1.2421 -2.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3278 -0.4904 -2.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6539 -1.1086 -0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4908 0.1084 -1.7123 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 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 15 17 2 0 14 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 22 30 1 0 30 31 2 0 18 32 2 0 32 33 1 0 8 34 1 0 34 35 1 0 35 5 1 0 33 9 1 0 33 13 1 0 31 19 1 0 29 24 1 0 1 36 1 0 1 37 1 0 2 38 1 0 6 39 1 0 6 40 1 0 7 41 1 0 7 42 1 0 8 43 1 0 9 44 1 6 10 45 1 0 10 46 1 0 11 47 1 0 11 48 1 0 12 49 1 0 16 50 1 0 16 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 26 55 1 0 27 56 1 0 28 57 1 0 29 58 1 0 30 59 1 0 31 60 1 0 34 61 1 0 34 62 1 0 35 63 1 0 35 64 1 0 M END