HMDB0303890 RDKit 3D butyl octanoate 38 37 0 0 0 0 0 0 0 0999 V2000 4.9875 1.4421 -0.5179 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1924 -0.0395 -0.6395 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4211 -0.8953 0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9525 -0.9129 0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1974 0.3485 0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 0.0947 0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2111 -0.8148 1.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2792 -0.9449 0.9411 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6825 -2.0289 0.4952 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0876 0.1399 1.2078 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4661 0.0947 0.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8360 -0.1868 -0.4467 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3298 -0.2072 -0.6043 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9331 1.1297 -0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4591 1.8878 -1.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0341 1.9319 -0.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5289 1.7454 0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2738 -0.2977 -0.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9230 -0.2824 -1.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8092 -1.9543 0.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6741 -0.5670 1.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6737 -1.4373 -0.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5073 -1.6203 0.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3257 0.8093 1.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5130 1.1361 -0.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4868 -0.3644 -0.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1889 1.0832 0.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2861 -0.3671 2.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6441 -1.8126 1.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9190 1.0988 1.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9266 -0.6354 1.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4443 0.6229 -1.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3514 -1.1030 -0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8150 -0.9532 0.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5946 -0.4986 -1.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4336 1.9328 -0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0067 1.0946 -0.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8977 1.3310 0.8533 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 13 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 12 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