HMDB0258683 RDKit 3D Takinib 42 44 0 0 0 0 0 0 0 0999 V2000 -3.6644 -2.1340 -0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3519 -2.1845 -0.8146 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0156 -0.8757 -1.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8419 0.2215 -0.5165 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7509 0.6351 0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5792 0.1726 0.1753 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2506 -0.8893 -0.3901 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7932 -1.7641 -1.1256 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7175 -1.0698 -0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3056 -2.2977 -0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6559 -2.4437 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4472 -1.3645 0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8723 -0.1095 0.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6504 1.0623 0.7853 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0261 2.3219 0.8645 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8720 0.9504 1.0047 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5084 0.0062 0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1054 1.7479 0.8902 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3930 2.0165 0.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2204 3.0145 1.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5354 2.9894 0.8381 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0310 2.0510 -0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1623 1.0951 -0.5247 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8560 1.0760 -0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8259 -3.1248 0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5034 -1.9503 -0.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6230 -1.4003 0.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5547 -2.6233 -0.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5425 -2.9289 -1.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2441 -0.9159 -2.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9564 -0.6097 -2.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2118 0.8268 0.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6678 -3.1468 -0.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0683 -3.4453 -0.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5020 -1.4601 0.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0877 2.4880 1.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5381 3.1475 0.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1089 1.0079 0.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8237 3.7470 1.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2380 3.7461 1.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0793 2.0412 -0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5439 0.3733 -1.2048 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 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 2 0 13 17 2 0 5 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 4 1 0 17 9 1 0 24 19 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 28 1 0 2 29 1 0 3 30 1 0 3 31 1 0 6 32 1 0 10 33 1 0 11 34 1 0 12 35 1 0 15 36 1 0 15 37 1 0 17 38 1 0 20 39 1 0 21 40 1 0 22 41 1 0 23 42 1 0 M END