HMDB0015565 RDKit 3D Etoricoxib 39 41 0 0 0 0 0 0 0 0999 V2000 3.3188 -3.5416 0.8509 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8995 -2.1761 0.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9218 -1.1481 1.3797 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5499 0.1224 1.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1329 0.4115 -0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7674 1.7986 -0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7156 2.7436 -0.6906 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4329 4.0243 -0.9574 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1121 4.3881 -1.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7030 6.0775 -1.4363 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1180 3.4765 -0.9451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4535 2.1371 -0.6634 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6762 1.2425 -0.5216 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0303 0.2921 -1.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1412 -0.5435 -1.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8799 -0.3741 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2827 -1.3737 0.2093 S 0 0 0 0 0 6 0 0 0 0 0 0 -3.8947 -2.8659 1.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3104 -0.6258 1.0202 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8452 -1.7742 -1.1423 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5480 0.5871 0.8613 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4442 1.3838 0.6246 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1158 -0.6056 -1.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4899 -1.8370 -0.7843 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8090 -4.0224 -0.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0604 -3.5201 1.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4461 -4.1087 1.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2484 -1.3586 2.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5562 0.9490 1.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1736 4.8005 -1.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9092 3.7456 -1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4557 0.1640 -2.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4351 -1.2972 -1.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0130 -3.4015 0.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7888 -3.5478 0.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8416 -2.6727 2.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1309 0.7216 1.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2023 2.1289 1.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8045 -0.4000 -2.1744 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 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 17 19 2 0 17 20 2 0 16 21 1 0 21 22 2 0 5 23 1 0 23 24 2 0 24 2 1 0 12 6 1 0 22 13 1 0 1 25 1 0 1 26 1 0 1 27 1 0 3 28 1 0 4 29 1 0 8 30 1 0 11 31 1 0 14 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 21 37 1 0 22 38 1 0 23 39 1 0 M END