HMDB0248955 RDKit 3D Benorilate 38 39 0 0 0 0 0 0 0 0999 V2000 6.9963 1.9460 -0.5883 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6821 1.2639 -0.8247 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4466 0.9535 -2.0096 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7829 0.9937 0.2058 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5258 0.3641 0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9465 -0.1086 -1.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6894 -0.7266 -1.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9675 -0.8904 0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2805 -1.4959 0.1365 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4666 -0.7973 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3648 0.4445 -0.1877 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7710 -1.4411 0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8698 -2.7942 0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0818 -3.4441 0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2315 -2.7099 0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1391 -1.3354 -0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9032 -0.7068 -0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8362 0.6625 -0.3262 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8552 1.5166 0.7836 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7819 2.9668 0.5339 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9335 0.9910 1.9212 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5310 -0.4232 1.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7645 0.1836 1.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7796 1.4762 -1.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8316 3.0106 -0.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2508 1.7389 0.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0985 1.3077 1.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4812 -0.0021 -1.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2838 -1.0789 -1.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9822 -3.4311 0.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1584 -4.5198 0.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2079 -3.1797 0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0357 -0.7310 -0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8381 3.2456 0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7638 3.5250 1.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6791 3.2468 -0.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9423 -0.5614 2.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1797 0.5406 2.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 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 10 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 18 19 1 0 19 20 1 0 19 21 2 0 8 22 1 0 22 23 2 0 23 5 1 0 17 12 1 0 1 24 1 0 1 25 1 0 1 26 1 0 4 27 1 0 6 28 1 0 7 29 1 0 13 30 1 0 14 31 1 0 15 32 1 0 16 33 1 0 20 34 1 0 20 35 1 0 20 36 1 0 22 37 1 0 23 38 1 0 M END