HMDB0061132 RDKit 3D Celecoxib glucuronide 60 63 0 0 0 0 0 0 0 0999 V2000 -6.1343 0.7963 -4.2017 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0738 -0.0574 -3.0465 S 0 0 0 0 0 6 0 0 0 0 0 0 -8.3113 0.7493 -2.7474 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5014 -1.4066 -3.5762 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1568 -0.2245 -1.5547 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4456 -1.3532 -1.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7496 -1.4254 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7272 -0.3919 0.8806 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0483 -0.4792 2.1399 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6778 -0.7410 3.3053 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8437 -0.8002 4.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2215 -1.0802 5.7603 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7869 -2.3378 5.7732 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1660 -0.1760 6.1649 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0845 -1.0989 6.5336 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5953 -0.5670 3.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7602 -0.3674 2.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6398 -0.1291 1.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3443 -0.2685 2.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7786 -0.0586 1.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6227 0.3161 -0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8374 0.4974 -0.8777 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7182 0.8509 -2.0736 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0931 0.2921 -0.3636 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2838 0.4346 -1.0664 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9486 -0.8131 -1.0863 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0611 -0.8069 -1.8865 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7400 -2.1197 -1.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7680 -2.3408 -2.4358 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2157 -3.0970 -0.9607 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0756 0.2383 -1.4720 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0303 0.3177 -2.4987 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4162 1.5929 -1.2625 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3858 2.4182 -0.6931 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2452 1.3884 -0.3465 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6028 2.5823 -0.0340 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6369 0.4667 -0.5923 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7461 0.2433 0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4438 0.7523 0.5446 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1405 0.8291 -0.6458 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3772 1.8268 -4.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1211 0.6446 -4.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4419 -2.1926 -1.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1890 -2.3294 0.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6673 -0.5362 4.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1921 -0.5593 3.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7882 -0.1760 1.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0947 0.7353 -2.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7361 -0.5896 -2.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2514 -2.9932 -0.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5255 -0.0638 -0.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8015 0.8323 -2.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0316 1.9902 -2.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1513 2.5684 0.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5890 0.8414 0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0281 2.9228 0.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7817 0.7654 -1.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6904 0.3948 -0.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4260 1.5716 1.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6981 1.7207 -0.9055 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 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 27 31 1 0 31 32 1 0 31 33 1 0 33 34 1 0 33 35 1 0 35 36 1 0 21 37 1 0 37 38 2 0 8 39 1 0 39 40 2 0 40 5 1 0 17 9 1 0 38 18 1 0 35 25 1 0 1 41 1 0 1 42 1 0 6 43 1 0 7 44 1 0 16 45 1 0 19 46 1 0 20 47 1 0 25 48 1 6 27 49 1 6 30 50 1 0 31 51 1 1 32 52 1 0 33 53 1 6 34 54 1 0 35 55 1 1 36 56 1 0 37 57 1 0 38 58 1 0 39 59 1 0 40 60 1 0 M END