HMDB0060571 RDKit 3D Carboxycelecoxib 40 42 0 0 0 0 0 0 0 0999 V2000 5.6029 -2.0782 0.2719 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2942 -0.9869 -1.0657 S 0 0 0 0 0 6 0 0 0 0 0 0 6.3242 0.1128 -1.0241 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4010 -1.7189 -2.3562 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7010 -0.3032 -0.8612 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7061 -0.3180 -1.7819 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4356 0.2544 -1.5518 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1614 0.8502 -0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0074 1.5377 0.0253 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1397 2.8767 0.3958 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9634 3.3740 0.8354 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3182 4.7507 1.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5431 5.0549 0.7616 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4155 4.6663 2.7201 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3116 5.6293 0.9693 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9051 2.3954 0.7801 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2624 1.2371 0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0136 -0.0138 0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7485 -1.0115 -0.7744 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5193 -2.1780 -0.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5572 -2.3294 0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4547 -3.5011 0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3369 -3.7101 0.9866 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2690 -4.4245 -0.8889 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8449 -1.3248 1.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0732 -0.1953 1.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2081 0.8582 0.5855 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4370 0.3093 0.3729 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7864 -1.4609 1.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4883 -2.6244 0.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9317 -0.8165 -2.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7398 0.1965 -2.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9517 2.4521 1.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9652 -0.9909 -1.5201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2905 -2.9805 -1.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8589 -4.3260 -1.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6548 -1.4624 1.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3335 0.5619 1.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0125 1.3232 1.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2287 0.3148 1.1297 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 21 25 1 0 25 26 2 0 8 27 1 0 27 28 2 0 28 5 1 0 17 9 1 0 26 18 1 0 1 29 1 0 1 30 1 0 6 31 1 0 7 32 1 0 16 33 1 0 19 34 1 0 20 35 1 0 24 36 1 0 25 37 1 0 26 38 1 0 27 39 1 0 28 40 1 0 M END