HMDB0036240 RDKit 3D Methyl 4-tert-butylphenylacetate 33 33 0 0 0 0 0 0 0 0999 V2000 5.9489 -1.1813 -0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0235 -0.1829 0.0302 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6629 -0.2385 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0880 -1.3020 -0.2718 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8117 0.9556 0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3740 0.6693 0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6356 0.1746 1.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7221 -0.0782 1.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4148 0.1581 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8736 -0.0906 -0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2687 -0.3261 -1.5492 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6142 1.1864 0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3620 -1.1816 0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6889 0.6502 -1.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6907 0.9077 -0.9561 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4256 -1.5200 0.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5921 -2.0115 -0.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7896 -0.7102 -0.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1318 1.3109 1.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1338 1.7505 -0.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1460 -0.0247 2.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2979 -0.4723 2.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7505 -1.1568 -2.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3897 -0.4957 -1.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1836 0.6544 -2.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5291 1.3462 -0.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8105 1.1983 1.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9358 2.0369 0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4803 -1.2436 0.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8963 -2.1507 0.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2843 -0.7772 1.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1852 0.8457 -1.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2332 1.2989 -1.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 1 0 10 13 1 0 9 14 1 0 14 15 2 0 15 6 1 0 1 16 1 0 1 17 1 0 1 18 1 0 5 19 1 0 5 20 1 0 7 21 1 0 8 22 1 0 11 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 12 27 1 0 12 28 1 0 13 29 1 0 13 30 1 0 13 31 1 0 14 32 1 0 15 33 1 0 M END