HMDB0032321 RDKit 3D 2-Hexenyl octanoate 42 41 0 0 0 0 0 0 0 0999 V2000 -4.6321 1.2920 0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7330 0.2954 0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6572 -0.8256 1.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4741 -1.6787 1.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4764 -1.5752 0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3049 -2.4935 0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0886 -1.8525 0.3936 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5506 -0.8402 -0.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2363 -0.4880 -1.3952 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7734 -0.2224 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8086 -0.8115 -0.9818 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2025 -0.2380 -0.7042 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2363 1.2265 -0.8932 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5192 1.9502 -0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1745 1.8742 0.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6155 0.5165 1.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8863 1.0061 1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1558 1.5084 -0.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0557 2.2638 0.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8489 -0.0701 -0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7056 0.8216 0.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6072 -1.4229 0.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7293 -0.4013 2.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4051 -2.5069 1.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5077 -0.7759 -0.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3974 -3.3112 0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2815 -2.9711 -0.8344 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0362 -0.5240 0.9634 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6717 0.8779 -0.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6000 -0.6527 -2.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8801 -1.8909 -0.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4640 -0.5582 0.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8960 -0.7355 -1.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5252 1.6884 -0.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8033 1.5041 -1.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2394 1.6054 -1.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3281 3.0400 -0.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0482 2.5832 0.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4600 2.2851 1.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6950 0.5816 1.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0322 0.1225 1.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7244 -0.1965 0.1708 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 2 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 14 15 1 0 15 16 1 0 1 17 1 0 1 18 1 0 1 19 1 0 2 20 1 0 2 21 1 0 3 22 1 0 3 23 1 0 4 24 1 0 5 25 1 0 6 26 1 0 6 27 1 0 10 28 1 0 10 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 15 38 1 0 15 39 1 0 16 40 1 0 16 41 1 0 16 42 1 0 M END