HMDB0040225 RDKit 3D Isoamyl salicylate 31 31 0 0 0 0 0 0 0 0999 V2000 -4.2901 -1.6417 -0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4946 -0.3543 -0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9782 0.4640 0.9616 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0474 -0.7085 -0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1415 0.4959 -0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2117 0.0395 0.0053 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2541 0.9677 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9556 2.1780 0.0841 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6307 0.5057 0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8786 -0.8769 0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1543 -1.3941 0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2141 -0.5064 0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9773 0.8379 0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6921 1.3582 0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5767 2.7080 0.2274 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3528 -1.4832 0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8853 -2.4342 0.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3896 -1.9906 -1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6477 0.2151 -1.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2790 0.4843 1.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0973 1.5380 0.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9756 0.1275 1.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8454 -1.4325 0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7953 -1.2497 -1.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3747 1.0332 0.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2285 1.1540 -0.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0154 -1.5238 0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3635 -2.4533 0.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2328 -0.9058 0.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8244 1.5077 0.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8416 3.3405 0.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 9 1 0 1 16 1 0 1 17 1 0 1 18 1 0 2 19 1 0 3 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 10 27 1 0 11 28 1 0 12 29 1 0 13 30 1 0 15 31 1 0 M END