HMDB0005014 RDKit 3D Celecoxib 40 42 0 0 0 0 0 0 0 0999 V2000 -4.5488 2.9701 1.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5616 1.9198 0.9512 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9542 0.6115 1.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1067 -0.4164 0.8503 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8635 -0.1921 0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0784 -1.3625 -0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6336 -2.6461 -0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6558 -3.5108 -0.7223 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8892 -4.9762 -1.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2956 -5.7790 -0.0596 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3940 -5.2283 -2.2925 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2229 -5.2687 -1.0708 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4271 -2.7812 -0.8296 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1845 -1.4888 -0.4888 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2175 -0.5092 -0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7935 -0.0475 -1.6552 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8759 0.8405 -1.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3837 1.2653 -0.4215 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7956 2.2795 -0.2364 S 0 0 0 0 0 6 0 0 0 0 0 0 6.1137 1.1727 0.1328 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1019 3.0178 -1.4912 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6502 3.2052 0.9132 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8002 0.8064 0.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7525 -0.0537 0.7058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4715 1.0997 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3344 2.1673 0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0838 3.9403 1.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2121 2.6662 2.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2246 3.0934 0.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9193 0.4098 1.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4417 -1.4275 1.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6810 -2.9075 -0.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4347 -0.3841 -2.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3082 1.2115 -2.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8147 0.7136 1.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0276 0.3781 -0.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1933 1.1180 1.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2664 -0.4175 1.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5381 1.3177 -0.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0304 3.1927 0.2315 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 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 9 12 1 0 8 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 19 21 2 0 19 22 2 0 18 23 1 0 23 24 2 0 5 25 1 0 25 26 2 0 26 2 1 0 14 6 1 0 24 15 1 0 1 27 1 0 1 28 1 0 1 29 1 0 3 30 1 0 4 31 1 0 7 32 1 0 16 33 1 0 17 34 1 0 20 35 1 0 20 36 1 0 23 37 1 0 24 38 1 0 25 39 1 0 26 40 1 0 M END