HMDB0015595 RDKit 3D Nilotinib 61 65 0 0 0 0 0 0 0 0999 V2000 -10.6962 -0.1290 -0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2286 -0.2457 0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1955 0.3711 -0.5598 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0121 0.0166 -0.0397 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6786 0.4166 -0.4464 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5941 -0.2914 -0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2745 0.0439 -0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1978 -0.7375 0.0662 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9020 -0.7168 -0.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5431 -0.0083 -1.4067 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1757 -1.5581 0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0938 -2.8144 0.6363 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8876 -3.5979 1.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2028 -3.1313 1.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2719 -3.9674 1.8863 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4711 -1.8645 0.7805 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8082 -1.4227 0.9553 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4126 -0.3401 0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7970 0.3751 -0.6937 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3356 1.4155 -1.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6208 1.7519 -0.9965 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3247 1.0732 -0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6579 1.4814 0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3076 0.8094 1.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5694 1.1954 1.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1942 2.2377 1.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5637 2.8787 0.1526 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3238 2.5121 -0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6895 0.0433 0.5680 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4749 -1.1036 0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1820 1.1709 -1.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2503 1.9224 -1.6107 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0492 3.1285 -2.4812 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8705 4.1163 -1.9740 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7213 3.5206 -2.4705 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.4917 2.7892 -3.7329 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.5120 1.5304 -1.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2673 -0.8217 0.9856 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6279 -0.9744 1.0817 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.2427 -0.9391 0.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8886 -0.0322 -1.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0631 0.8243 0.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3283 1.0401 -1.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7545 -1.1587 0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3998 -1.3887 0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1248 -3.1861 0.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6641 -4.5816 1.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2287 -3.9326 1.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3713 -3.7797 2.9531 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9238 -5.0355 1.7833 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4508 -1.9197 1.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8387 1.9795 -2.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0613 2.5848 -1.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8276 -0.0276 1.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0387 0.6452 2.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2094 2.5166 1.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8765 3.0784 -1.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7053 -0.1022 -0.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1770 1.5129 -1.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4011 2.1013 -1.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5165 -1.2749 1.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 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 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 22 29 2 0 16 30 2 0 7 31 2 0 31 32 1 0 32 33 1 0 33 34 1 0 33 35 1 0 33 36 1 0 32 37 2 0 4 38 1 0 38 39 2 0 39 2 1 0 37 5 1 0 30 11 1 0 29 18 1 0 28 23 1 0 1 40 1 0 1 41 1 0 1 42 1 0 3 43 1 0 6 44 1 0 8 45 1 0 12 46 1 0 13 47 1 0 15 48 1 0 15 49 1 0 15 50 1 0 17 51 1 0 20 52 1 0 21 53 1 0 24 54 1 0 25 55 1 0 26 56 1 0 28 57 1 0 30 58 1 0 31 59 1 0 37 60 1 0 38 61 1 0 M END