HMDB0036219 RDKit 3D Octyl 2-methylbutyrate 41 40 0 0 0 0 0 0 0 0999 V2000 -4.5125 1.2154 1.7131 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7608 1.3652 0.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3302 0.0746 -0.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8433 -0.1063 -0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3103 -1.3575 -0.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8129 -1.4647 -0.4682 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5833 -1.5334 0.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8050 -1.7157 1.4812 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7705 -0.8043 1.1733 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3943 -0.4523 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0883 -1.0545 -1.0266 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4301 0.6119 -0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5690 0.1837 0.8461 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8763 0.7873 -1.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9222 1.8488 -1.6425 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2033 1.8670 2.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5786 0.1486 2.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4708 1.5325 1.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1213 2.1699 -0.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8267 1.5947 0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9119 -0.7351 0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5496 0.0565 -1.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2678 0.7609 -0.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8187 -0.1580 0.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7551 -2.2798 -0.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4647 -1.3772 -1.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3466 -2.2515 -1.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4321 -0.4515 -0.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2008 -2.3610 1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0095 -0.6087 1.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8127 -1.8177 2.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0915 -2.7818 1.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0590 1.5816 0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0960 -0.6990 0.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2535 1.0192 1.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1132 -0.1514 1.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2528 -0.1393 -1.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9769 1.0809 -2.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6321 1.5845 -2.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5278 2.0122 -0.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4395 2.8049 -1.9936 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 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 1 16 1 0 1 17 1 0 1 18 1 0 2 19 1 0 2 20 1 0 3 21 1 0 3 22 1 0 4 23 1 0 4 24 1 0 5 25 1 0 5 26 1 0 6 27 1 0 6 28 1 0 7 29 1 0 7 30 1 0 8 31 1 0 8 32 1 0 12 33 1 0 13 34 1 0 13 35 1 0 13 36 1 0 14 37 1 0 14 38 1 0 15 39 1 0 15 40 1 0 15 41 1 0 M END