HMDB0013995 RDKit 3D Hydroxycelecoxib 41 43 0 0 0 0 0 0 0 0999 V2000 6.0996 -1.6978 -0.7801 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0010 -1.6779 0.5756 S 0 0 0 0 0 6 0 0 0 0 0 0 5.7988 -0.9395 1.6665 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6639 -3.0200 1.0854 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6120 -0.6617 0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7499 -0.9421 -0.7998 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6163 -0.1842 -1.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2833 0.8758 -0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1570 1.6739 -0.4235 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2850 2.9580 -0.8362 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8725 3.5636 -0.9796 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1066 5.0011 -1.4037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2433 5.7928 -0.2634 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0276 5.4828 -2.1076 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2344 5.0580 -2.1737 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8371 2.6475 -0.6504 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1596 1.4839 -0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8351 0.2868 0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2112 -0.8163 0.5653 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8879 -1.9702 0.8694 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2578 -2.0639 0.7019 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0139 -3.3141 1.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5907 -3.3043 2.2745 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9056 -0.9587 0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1962 0.1903 -0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1543 1.1429 0.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2801 0.4000 1.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8591 -2.3961 -0.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5551 -2.0659 -1.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9829 -1.7643 -1.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9483 -0.3932 -1.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8930 2.7825 -0.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1590 -0.8230 0.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3568 -2.8514 1.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8040 -3.4076 0.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3489 -4.2022 0.9469 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1879 -2.5079 2.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9672 -1.0184 0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8154 1.0208 -0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9396 1.9924 1.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9258 0.6276 1.9130 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 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 11 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 21 24 1 0 24 25 2 0 8 26 1 0 26 27 2 0 27 5 1 0 17 9 1 0 25 18 1 0 1 28 1 0 1 29 1 0 6 30 1 0 7 31 1 0 16 32 1 0 19 33 1 0 20 34 1 0 22 35 1 0 22 36 1 0 23 37 1 0 24 38 1 0 25 39 1 0 26 40 1 0 27 41 1 0 M END