HMDB0013997 RDKit 3D 6-Hydroxymethyletoricoxib 40 42 0 0 0 0 0 0 0 0999 V2000 4.8217 2.1973 -0.9906 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1730 2.2428 -1.5901 S 0 0 0 0 0 6 0 0 0 0 0 0 3.1699 2.1262 -3.0978 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5225 3.5577 -1.2652 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2547 0.9351 -0.8661 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1874 -0.3057 -1.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4545 -1.3397 -0.8756 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7736 -1.1573 0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0061 -2.2354 0.9234 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5912 -3.4133 1.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1726 -4.4056 1.9152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6501 -5.8664 2.4108 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5334 -4.2571 2.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0921 -3.1070 1.6899 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3688 -2.1083 1.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9629 -0.8688 0.6755 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5841 -0.0159 1.5513 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1457 1.1723 1.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0792 1.4951 -0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6681 2.7560 -0.7997 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7340 3.7998 -0.7566 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4623 0.6335 -1.0869 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9039 -0.5369 -0.6552 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8472 0.0893 0.8947 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5770 1.1254 0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9555 3.0429 -0.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9955 1.2736 -0.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5851 2.2651 -1.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7163 -0.4449 -2.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4035 -2.3152 -1.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6614 -3.5095 1.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0957 -5.0592 2.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6706 -0.2072 2.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6391 1.8624 1.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5437 3.0425 -0.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9571 2.5844 -1.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2262 3.7546 -1.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4377 -1.1415 -1.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3214 0.2460 1.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6095 2.0931 0.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 19 22 1 0 22 23 2 0 8 24 1 0 24 25 2 0 25 5 1 0 15 9 1 0 23 16 1 0 1 26 1 0 1 27 1 0 1 28 1 0 6 29 1 0 7 30 1 0 10 31 1 0 13 32 1 0 17 33 1 0 18 34 1 0 20 35 1 0 20 36 1 0 21 37 1 0 23 38 1 0 24 39 1 0 25 40 1 0 M END