HMDB0001518 RDKit 3D alpha-CEHC 42 43 0 0 0 0 0 0 0 0999 V2000 -3.4087 2.2946 1.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6065 1.1600 1.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4018 1.3771 0.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8565 2.7474 0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6935 0.2823 -0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1459 -1.0132 0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3694 -1.2159 0.7296 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8821 -2.5973 0.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0738 -0.1314 1.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3044 -0.3377 1.8608 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4452 -2.2120 -0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7320 -1.7750 -1.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4539 -0.5828 -0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8992 -0.8902 0.7476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5904 -0.2479 -1.5638 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3970 0.9342 -1.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5160 1.2485 -1.9801 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2297 1.9374 -2.9954 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8214 0.8239 -1.7690 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5248 0.5090 -0.6936 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0303 3.2374 1.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3199 2.3577 2.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4774 2.2217 1.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1893 2.6959 -0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9834 3.3648 1.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4165 3.2268 -0.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2398 -3.2204 1.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0347 -3.0976 -0.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8632 -2.5362 1.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8405 0.4320 2.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0683 -2.8720 0.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1242 -2.7699 -1.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3855 -1.4311 -2.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4830 -2.6009 -1.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7167 -0.0357 1.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0052 -1.1263 0.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4422 -1.7915 1.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2387 -0.0119 -2.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2987 -1.0958 -1.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7932 1.8564 -0.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8163 0.7027 -0.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0530 0.1833 -1.0302 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 3 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 6 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 13 20 1 0 9 2 1 0 20 5 1 0 1 21 1 0 1 22 1 0 1 23 1 0 4 24 1 0 4 25 1 0 4 26 1 0 8 27 1 0 8 28 1 0 8 29 1 0 10 30 1 0 11 31 1 0 11 32 1 0 12 33 1 0 12 34 1 0 14 35 1 0 14 36 1 0 14 37 1 0 15 38 1 0 15 39 1 0 16 40 1 0 16 41 1 0 19 42 1 0 M END