HMDB0036432 RDKit 3D Isobutyl salicylate 28 28 0 0 0 0 0 0 0 0999 V2000 -2.8994 -1.0502 0.7122 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8534 0.0217 -0.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1253 0.8594 -0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6954 0.9543 -0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4499 0.2828 -0.2524 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7357 0.9430 -0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6632 2.1966 0.0490 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0280 0.2846 -0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1968 1.0447 -0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4601 0.5254 -0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6253 -0.8274 -0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5038 -1.6011 -0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2043 -1.0609 -0.3892 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1329 -1.9049 -0.5348 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9278 -1.1872 1.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2173 -0.8892 1.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6317 -2.0488 0.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7929 -0.4549 -1.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0332 0.2376 -0.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0414 1.6775 -0.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1003 1.2991 0.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7915 1.7419 -0.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7573 1.4281 0.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0462 2.1234 0.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3478 1.1346 -0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6333 -1.2748 -0.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5627 -2.6682 -0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1769 -1.7871 -0.5386 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 2 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 8 1 0 1 15 1 0 1 16 1 0 1 17 1 0 2 18 1 0 3 19 1 0 3 20 1 0 3 21 1 0 4 22 1 0 4 23 1 0 9 24 1 0 10 25 1 0 11 26 1 0 12 27 1 0 14 28 1 0 M END