HMDB0060770 RDKit 3D 4'-Hydroxy-5-carboxy-lumiracoxib 37 38 0 0 0 0 0 0 0 0999 V2000 -3.9962 -2.4176 -1.7357 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9453 -1.5520 -1.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6280 -1.9555 -1.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6703 -1.1376 -0.5517 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0507 0.0910 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0196 0.8880 0.5302 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3435 0.4704 0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8192 -0.2445 1.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8039 -0.6709 3.0019 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1431 -0.6506 1.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0286 -0.3684 0.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3549 -0.7894 0.7126 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5531 0.3463 -0.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4709 0.6619 -1.5249 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0612 1.3155 -2.5256 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7806 0.2557 -1.4867 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2285 0.7533 -0.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8069 1.4603 -1.5514 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3596 0.5218 -0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7339 1.8273 0.5091 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7733 1.8631 1.9729 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5202 0.8952 2.7349 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1188 3.0648 2.5798 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2909 -0.3248 -0.6139 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0828 -2.1398 -2.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9618 -2.1752 -1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7864 -3.4964 -1.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3050 -2.9179 -1.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3661 -1.4782 -0.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2852 1.8144 0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5011 -1.2201 2.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7237 -1.3143 1.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3089 0.0891 -2.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9946 2.5739 0.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7372 2.0893 0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6818 3.9059 2.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3526 -0.0340 -0.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 13 17 2 0 17 18 1 0 5 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 19 24 2 0 24 2 1 0 17 7 1 0 1 25 1 0 1 26 1 0 1 27 1 0 3 28 1 0 4 29 1 0 6 30 1 0 10 31 1 0 12 32 1 0 16 33 1 0 20 34 1 0 20 35 1 0 23 36 1 0 24 37 1 0 M END