HMDB0032070 RDKit 3D Isooctyl acetate 32 31 0 0 0 0 0 0 0 0999 V2000 4.6256 -1.0532 -0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6501 -0.0386 -0.8193 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8110 0.5558 -1.8905 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5597 0.2344 -0.0464 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5538 1.1645 -0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3980 2.2627 0.6417 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2014 0.4653 -0.6118 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2386 -0.2933 0.5818 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5068 -1.0629 0.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7600 -0.3241 0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8830 -1.3897 0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8448 0.3114 -1.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5961 -1.0886 0.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3644 -2.0769 -0.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6358 -0.8390 -0.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8223 1.6188 -1.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9294 2.0866 1.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 2.4441 0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7957 3.2288 0.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4603 1.3048 -0.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2891 -0.2093 -1.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5460 -1.0548 0.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3195 0.4260 1.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6485 -1.6342 1.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3308 -1.8634 -0.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 0.3644 1.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8665 -0.9064 0.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7525 -2.0777 -0.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8011 -1.9779 1.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0755 -0.1017 -1.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7504 1.4197 -1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8690 0.1044 -1.5479 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 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 1 13 1 0 1 14 1 0 1 15 1 0 5 16 1 0 6 17 1 0 6 18 1 0 6 19 1 0 7 20 1 0 7 21 1 0 8 22 1 0 8 23 1 0 9 24 1 0 9 25 1 0 10 26 1 0 11 27 1 0 11 28 1 0 11 29 1 0 12 30 1 0 12 31 1 0 12 32 1 0 M END