HMDB0005033 RDKit 3D Valdecoxib 36 38 0 0 0 0 0 0 0 0999 V2000 0.3170 -3.9088 -0.5878 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8775 -3.0229 -0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1287 -3.4276 -0.3889 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9283 -2.4261 -0.2037 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2357 -1.2824 -0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6974 0.0816 0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4475 1.0437 -0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8794 2.3221 -0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5680 2.6280 0.5646 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8240 1.6565 1.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3823 0.3689 1.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8974 -1.6581 -0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2546 -0.7856 -0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5808 -0.0781 0.9897 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7025 0.7373 0.9674 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4916 0.8619 -0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8862 1.9064 -0.0868 S 0 0 0 0 0 6 0 0 0 0 0 0 5.2387 0.9805 0.4374 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6308 2.9697 0.9538 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0907 2.5384 -1.4215 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1789 0.1567 -1.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0693 -0.6537 -1.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2330 -3.2937 -0.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3170 -4.6228 0.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1570 -4.5133 -1.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8997 0.8139 -1.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6779 3.0987 -1.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9023 3.6254 0.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3634 1.9471 2.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5885 -0.3979 2.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0568 -0.1879 1.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9515 1.2948 1.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6669 1.3371 1.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9238 0.8012 -0.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8320 0.2890 -2.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8324 -1.1996 -2.1679 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 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 5 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 17 19 2 0 17 20 2 0 16 21 1 0 21 22 2 0 12 2 2 0 22 13 1 0 11 6 1 0 1 23 1 0 1 24 1 0 1 25 1 0 7 26 1 0 8 27 1 0 9 28 1 0 10 29 1 0 11 30 1 0 14 31 1 0 15 32 1 0 18 33 1 0 18 34 1 0 21 35 1 0 22 36 1 0 M END