HMDB0257137 RDKit 3D Regorafenib 48 50 0 0 0 0 0 0 0 0999 V2000 8.0939 1.6347 -1.9437 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1162 0.7381 -1.3255 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4460 0.1644 -0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5502 0.4136 0.4857 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4717 -0.7377 0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2565 -1.0612 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3585 -1.9137 0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1563 -2.2225 0.0661 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9734 -1.5342 0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8546 -1.9981 -0.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4031 -1.3949 -0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5518 -0.2837 0.5165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7504 0.3994 0.7044 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9921 0.0674 0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1177 -0.9029 -0.6381 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1305 0.8632 0.4098 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4018 0.6466 -0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8105 -0.5297 -0.6428 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1082 -0.6692 -1.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0042 0.3729 -1.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6289 0.1985 -1.7014 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.6151 1.5652 -0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6028 2.6697 -0.4686 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6985 2.2554 0.2764 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.0713 3.8078 0.0987 F 0 0 0 0 0 0 0 0 0 0 0 0 -9.0338 2.9250 -1.7454 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.3445 1.6800 -0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6154 0.1737 1.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4536 1.2804 1.9579 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8354 -0.4375 1.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7262 -2.4478 1.8333 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9671 -2.1242 2.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7936 -1.2916 1.7524 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5884 2.5748 -2.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5087 1.1662 -2.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8945 1.9100 -1.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2387 0.5829 -1.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9698 -0.6391 -0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9269 -2.8848 -1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2306 -1.8282 -0.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7475 1.2513 1.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9735 1.6946 1.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1855 -1.3982 -0.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4069 -1.6207 -1.5813 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0139 2.6063 0.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6764 -0.0386 1.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1070 -3.1261 2.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2443 -2.5573 3.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 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 2 0 14 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 1 0 23 25 1 0 23 26 1 0 22 27 2 0 12 28 1 0 28 29 1 0 28 30 2 0 7 31 2 0 31 32 1 0 32 33 2 0 33 5 1 0 30 9 1 0 27 17 1 0 1 34 1 0 1 35 1 0 1 36 1 0 2 37 1 0 6 38 1 0 10 39 1 0 11 40 1 0 13 41 1 0 16 42 1 0 18 43 1 0 19 44 1 0 27 45 1 0 30 46 1 0 31 47 1 0 32 48 1 0 M END