HMDB0030426 RDKit 3D Linalyl isobutyrate 40 39 0 0 0 0 0 0 0 0999 V2000 -0.3732 2.7154 0.8761 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3795 1.7200 1.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2295 0.3722 1.4675 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5787 0.2604 2.9603 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6987 -0.7432 1.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2235 -0.7872 -0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9979 0.3728 -0.6847 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2923 0.2564 -1.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9413 -1.0753 -0.9788 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1045 1.4097 -1.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4092 0.3617 0.6872 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2863 -0.6681 0.5448 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0865 -1.7336 1.1371 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4973 -0.5093 -0.3323 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3286 -1.7504 -0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0672 -0.1693 -1.7515 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0434 3.7073 0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4220 2.5961 0.6224 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4043 1.9053 1.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3034 0.5804 3.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8863 -0.7715 3.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 0.9297 3.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2027 -1.7141 1.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5749 -0.7171 1.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8639 -1.7119 -0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3730 -0.9591 -0.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5847 1.3552 -0.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4303 -1.7500 -1.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0114 -1.0279 -1.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8367 -1.4730 0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7373 2.3200 -0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0607 1.5773 -2.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1654 1.2802 -1.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0788 0.3200 0.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0652 -2.4625 0.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3980 -1.4657 -0.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2416 -2.2592 -1.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0124 0.1751 -1.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1329 -1.0976 -2.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7273 0.6307 -2.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 3 8 9 1 0 8 10 1 0 3 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 14 16 1 0 1 17 1 0 1 18 1 0 2 19 1 0 4 20 1 0 4 21 1 0 4 22 1 0 5 23 1 0 5 24 1 0 6 25 1 0 6 26 1 0 7 27 1 0 9 28 1 0 9 29 1 0 9 30 1 0 10 31 1 0 10 32 1 0 10 33 1 0 14 34 1 0 15 35 1 0 15 36 1 0 15 37 1 0 16 38 1 0 16 39 1 0 16 40 1 0 M END