HMDB0303499 RDKit 3D 2-Isopropyl-5-methylphenol acetate 30 30 0 0 0 0 0 0 0 0999 V2000 3.6772 -1.3800 0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1743 -1.4608 0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6247 -2.4541 0.7981 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3775 -0.4642 -0.2208 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0473 -0.3905 -0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7584 -1.5066 -0.4893 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1071 -1.4846 -0.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9007 -2.7228 -0.8156 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8221 -0.2572 -0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0103 0.8151 -0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6281 0.7997 -0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1160 1.9874 0.3885 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3945 2.9826 -0.7213 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0719 1.8938 1.5121 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0053 -1.7521 -0.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1058 -2.0681 0.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0253 -0.3650 0.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2185 -2.4324 -0.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4625 -3.6170 -0.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8284 -2.9664 -1.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9456 -2.5978 -0.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8709 -0.2766 -0.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5736 1.7701 0.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7884 2.6202 0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4052 2.7670 -1.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 3.9833 -0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4158 2.8833 -1.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7526 2.7831 1.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5902 0.9227 1.5923 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5209 1.9879 2.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 1 0 11 5 1 0 1 15 1 0 1 16 1 0 1 17 1 0 6 18 1 0 8 19 1 0 8 20 1 0 8 21 1 0 9 22 1 0 10 23 1 0 12 24 1 0 13 25 1 0 13 26 1 0 13 27 1 0 14 28 1 0 14 29 1 0 14 30 1 0 M END