HMDB0257309 RDKit 3D roscovitine 52 54 0 0 0 0 0 0 0 0999 V2000 -3.2698 -3.5307 -2.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7406 -3.2526 -1.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2626 -1.8693 -0.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8343 -1.7668 0.7793 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4588 -0.6275 1.4410 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8386 -1.8640 -0.5599 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0379 -0.7260 -0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3060 -0.8304 -0.1875 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1379 0.1887 0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5472 0.0247 0.1407 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1609 -1.2308 -0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6321 -1.2126 -0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3120 -2.3628 0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7043 -2.3923 0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4185 -1.2455 0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7523 -0.0890 -0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3522 -0.0751 -0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5457 1.4170 0.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 2.6337 0.6470 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0137 3.5046 0.7862 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 2.8702 0.5736 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4673 3.3996 0.6153 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7638 4.0872 1.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5707 4.4726 -0.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8268 1.5733 0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5537 0.4882 0.0039 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0852 -3.3510 -3.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9698 -4.5786 -2.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3664 -2.9023 -2.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8514 -3.2341 -1.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3572 -4.0234 -0.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6796 -1.1029 -1.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9282 -1.9163 0.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4249 -2.6360 1.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1598 -0.3337 2.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3259 -2.7765 -0.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1231 0.8539 0.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7337 -2.0607 0.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9130 -1.4974 -1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7134 -3.2376 0.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1882 -3.3321 0.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4957 -1.3008 0.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2881 0.8211 -0.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8819 0.8498 -0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0882 4.5628 1.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2170 2.6107 0.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0730 3.3545 2.7172 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8577 4.6360 2.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5562 4.8261 1.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0781 5.3883 -0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0132 4.0995 -1.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6375 4.6966 -0.6982 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 3 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 9 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 21 25 1 0 25 26 2 0 26 7 1 0 17 12 1 0 25 18 1 0 1 27 1 0 1 28 1 0 1 29 1 0 2 30 1 0 2 31 1 0 3 32 1 0 4 33 1 0 4 34 1 0 5 35 1 0 6 36 1 0 10 37 1 0 11 38 1 0 11 39 1 0 13 40 1 0 14 41 1 0 15 42 1 0 16 43 1 0 17 44 1 0 20 45 1 0 22 46 1 0 23 47 1 0 23 48 1 0 23 49 1 0 24 50 1 0 24 51 1 0 24 52 1 0 M END