HMDB0014452 RDKit 3D Bexarotene 54 56 0 0 0 0 0 0 0 0999 V2000 2.1531 0.3565 2.7642 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0423 0.0777 1.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2545 0.0241 0.6726 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2447 0.2803 -0.6799 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4031 0.2167 -1.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6139 -0.1091 -0.8554 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8464 -0.1865 -1.6117 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9171 -0.4825 -1.0525 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8305 0.0708 -2.9636 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6357 -0.3660 0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4675 -0.2969 1.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6941 -0.1286 0.9243 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3416 0.7146 1.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6275 0.5541 0.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9239 -0.4577 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9250 -1.3082 -0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3861 -1.1248 0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4370 -2.0888 -0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2820 -0.7139 -0.5573 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2725 -0.4957 -2.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6007 -2.2041 -0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3714 0.0546 0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0199 0.7267 1.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6983 1.4625 1.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4368 1.9665 2.7497 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7976 2.7102 0.4617 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2692 0.4004 3.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1113 0.5396 3.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3257 0.5414 -1.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3631 0.4230 -2.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0589 -0.2657 -3.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5599 -0.6238 0.9843 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5357 -0.5191 2.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0683 1.4999 2.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1071 -2.1297 -1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2656 -2.1955 0.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9013 -3.0941 -0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7169 -1.9802 -1.4516 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7928 0.4578 -2.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3433 -0.5207 -2.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7974 -1.3744 -2.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7064 -2.3155 -0.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3922 -2.5363 0.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1220 -2.8125 -1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2722 -0.5893 0.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7574 0.8208 -0.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8000 1.5235 1.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0413 0.0802 2.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7352 2.8378 2.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3893 2.3693 3.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0261 1.1483 3.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1163 2.4769 -0.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4669 3.4094 0.9931 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8022 3.1759 0.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 10 11 2 0 2 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 15 19 1 0 19 20 1 0 19 21 1 0 19 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 11 3 1 0 17 12 1 0 24 14 1 0 1 27 1 0 1 28 1 0 4 29 1 0 5 30 1 0 9 31 1 0 10 32 1 0 11 33 1 0 13 34 1 0 16 35 1 0 18 36 1 0 18 37 1 0 18 38 1 0 20 39 1 0 20 40 1 0 20 41 1 0 21 42 1 0 21 43 1 0 21 44 1 0 22 45 1 0 22 46 1 0 23 47 1 0 23 48 1 0 25 49 1 0 25 50 1 0 25 51 1 0 26 52 1 0 26 53 1 0 26 54 1 0 M END