HMDB0061943 RDKit 3D Hexyl salicylic acid 34 34 0 0 0 0 0 0 0 0999 V2000 5.4645 -1.0030 -0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7623 0.2862 0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2826 0.0705 0.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6859 -0.5517 -0.8284 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -0.8298 -0.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4537 0.4385 -0.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9133 0.0847 -0.3026 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9214 0.9738 -0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5417 2.1925 0.0613 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3335 0.6626 0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2022 1.7117 0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5470 1.4702 0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0482 0.1940 0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1819 -0.8425 0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8086 -0.6233 -0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0345 -1.7198 -0.2928 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5564 -0.7880 -0.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2905 -1.7710 0.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2151 -1.4378 -1.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2077 0.7142 1.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8674 0.9610 -0.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1377 -0.5271 1.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8594 1.0813 0.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1784 -1.5051 -1.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7984 0.1990 -1.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0208 -1.5540 0.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8786 -1.3407 -1.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6343 1.1808 -1.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8439 0.8750 0.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8540 2.7469 0.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2297 2.2987 0.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1270 0.0061 0.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5476 -1.8348 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0604 -1.8189 -0.4240 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 2 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 10 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 4 25 1 0 5 26 1 0 5 27 1 0 6 28 1 0 6 29 1 0 11 30 1 0 12 31 1 0 13 32 1 0 14 33 1 0 16 34 1 0 M END