HMDB0059868 RDKit 3D Isobutyl octanoate 38 37 0 0 0 0 0 0 0 0999 V2000 -4.7768 1.0180 0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8569 -0.4669 -0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2792 -1.2324 1.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8327 -0.8919 1.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9982 -1.2178 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5528 -0.8145 0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2492 -1.1444 -0.9123 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6760 -0.8339 -0.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4587 -1.6143 -0.1848 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2786 0.2851 -1.3760 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6330 0.5961 -1.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1385 0.7722 0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4528 1.8639 0.8698 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6264 1.0735 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7806 1.4214 0.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5427 1.3981 0.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0539 1.4412 -0.9715 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9268 -0.7296 -0.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3164 -0.8045 -1.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7875 -0.9957 2.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4243 -2.3151 0.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6969 0.1886 1.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3557 -1.4261 2.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0824 -2.2851 -0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3073 -0.6166 -0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2637 -1.3404 1.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5812 0.2891 0.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2528 -0.6756 -1.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1596 -2.2562 -1.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2966 -0.1350 -1.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7813 1.5581 -1.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0540 -0.1629 0.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0854 2.6817 0.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5867 1.5249 1.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1921 2.3024 1.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2192 0.1538 -0.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9510 1.7030 0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8300 1.6876 -0.8673 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 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 1 15 1 0 1 16 1 0 1 17 1 0 2 18 1 0 2 19 1 0 3 20 1 0 3 21 1 0 4 22 1 0 4 23 1 0 5 24 1 0 5 25 1 0 6 26 1 0 6 27 1 0 7 28 1 0 7 29 1 0 11 30 1 0 11 31 1 0 12 32 1 0 13 33 1 0 13 34 1 0 13 35 1 0 14 36 1 0 14 37 1 0 14 38 1 0 M END