HMDB0031633 RDKit 3D Orientanol B 47 50 0 0 0 0 0 0 0 0999 V2000 -3.3456 -2.4352 1.9262 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1345 -1.1811 1.3226 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8751 -0.7187 0.9832 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7839 -1.5202 1.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5068 -1.1308 0.9387 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6762 0.1039 0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4182 0.8990 0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7296 0.5154 0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8653 1.4333 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6418 1.0265 -1.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9347 0.8300 -0.9969 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7359 0.4093 -2.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6707 1.0208 0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0540 0.5174 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5758 -0.1782 -1.1195 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9657 0.0303 -1.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9596 0.0922 -1.9929 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2697 0.3127 -1.6263 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2937 0.3817 -2.5571 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5952 0.4727 -0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6269 0.4154 0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3251 0.1946 0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0504 0.0762 1.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9035 -1.3823 1.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6215 -1.8932 1.1826 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4606 -2.5344 2.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0130 -3.2217 1.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8417 -2.5376 2.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8829 -2.4997 1.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2891 1.8765 -0.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5340 1.5296 0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4339 2.4381 -0.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1555 0.8795 -2.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1379 -0.1918 -2.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0272 1.3417 -2.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6718 -0.0944 -1.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5186 2.1038 0.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3083 0.4259 1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7682 0.9209 0.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1730 1.6102 -0.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7366 -0.0293 -3.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5159 1.2891 -2.9508 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6233 0.6494 0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8816 0.5422 1.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0497 0.7346 1.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1547 -1.4908 2.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6191 -2.0338 0.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 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 3 11 12 1 0 11 13 1 0 6 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 18 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 8 3 1 0 23 14 1 0 25 5 1 0 22 16 1 0 1 26 1 0 1 27 1 0 1 28 1 0 4 29 1 0 7 30 1 0 9 31 1 0 9 32 1 0 10 33 1 0 12 34 1 0 12 35 1 0 12 36 1 0 13 37 1 0 13 38 1 0 13 39 1 0 14 40 1 0 17 41 1 0 19 42 1 0 20 43 1 0 21 44 1 0 23 45 1 0 24 46 1 0 24 47 1 0 M END