HMDB0031231 RDKit 3D xi-2-Ethyl-1-hexanol 27 26 0 0 0 0 0 0 0 0999 V2000 3.0096 0.8316 -0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6409 -0.4080 -0.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1452 -0.4132 -1.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4915 -0.4237 0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9979 -0.4298 0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5530 0.7898 -0.5301 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0564 0.7498 -0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5119 -0.4978 1.6138 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0173 0.6457 2.2640 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8844 1.3323 -0.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1954 1.5873 -0.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3013 0.6086 0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9482 -1.2841 -0.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1892 -0.4475 -1.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7804 -1.1917 -1.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8906 0.5893 -1.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8192 0.4447 0.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8079 -1.3265 0.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3358 -1.3337 -0.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2084 1.7282 -0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1960 0.7910 -1.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5269 1.0428 0.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4048 -0.2464 -0.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3934 1.4739 -1.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1149 -1.4302 2.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6174 -0.4460 1.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1696 0.3636 2.7077 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 5 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 6 20 1 0 6 21 1 0 7 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