HMDB0001183 RDKit 3D Octanol 27 26 0 0 0 0 0 0 0 0999 V2000 -3.5057 -0.7812 -0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0877 0.6472 -0.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6110 0.8658 -0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0810 0.3789 0.9934 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4060 0.6134 1.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2392 -0.0653 0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6926 0.2873 0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6288 -0.3577 -0.5973 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4853 -1.7465 -0.5403 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0749 -1.3549 0.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3437 -1.3226 -1.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6233 -0.7868 -0.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6763 1.2933 0.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3402 1.0018 -1.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0429 0.4213 -1.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4303 1.9604 -0.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5626 0.9251 1.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2513 -0.7273 1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5496 1.7255 1.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 0.2997 2.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1579 -1.1664 0.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9635 0.2564 -0.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8603 1.3842 0.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9702 -0.0392 1.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5155 0.0342 -1.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6591 -0.1299 -0.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7945 -2.1854 -1.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 1 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 6 22 1 0 7 23 1 0 7 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 M END