HMDB0030428 RDKit 3D Linalyl isovalerate 43 42 0 0 0 0 0 0 0 0999 V2000 0.7522 0.9903 -2.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0492 0.0738 -1.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2165 -0.1233 -0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2805 1.1828 0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2976 -1.0993 -0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6656 -0.8089 -0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3221 0.3910 -0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4413 0.2786 0.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0348 -1.0537 0.9238 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0928 1.5159 1.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9822 -0.7987 0.0322 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2347 -0.2882 -0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4022 0.8115 -0.6778 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3947 -1.0524 0.3938 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6602 -0.2984 0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6011 1.0286 0.8048 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8822 -1.1010 0.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4763 1.6466 -2.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5927 1.0958 -3.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6567 -0.5366 -2.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3996 2.0522 -0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7104 1.3802 0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9940 1.2236 1.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3096 -1.3324 0.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9958 -2.0766 -0.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7146 -0.8532 -1.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2922 -1.7000 -0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9209 1.3731 -0.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3246 -1.5891 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3396 -1.7056 1.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9174 -0.9033 1.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2093 1.3960 1.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8969 2.3893 0.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7042 1.7596 2.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2865 -1.3049 1.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4949 -2.0427 -0.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8034 -0.1584 -0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5704 1.2710 1.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8183 0.9937 1.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3880 1.8145 0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9580 -0.9941 1.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6503 -2.1594 0.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7462 -0.6879 0.0528 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 15 16 1 0 15 17 1 0 1 18 1 0 1 19 1 0 2 20 1 0 4 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 9 29 1 0 9 30 1 0 9 31 1 0 10 32 1 0 10 33 1 0 10 34 1 0 14 35 1 0 14 36 1 0 15 37 1 0 16 38 1 0 16 39 1 0 16 40 1 0 17 41 1 0 17 42 1 0 17 43 1 0 M END