HMDB0303178 RDKit 3D Butyl benzoate 27 27 0 0 0 0 0 0 0 0999 V2000 4.1991 -1.1935 -0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9538 -0.3385 -0.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7450 0.5133 0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5077 1.3483 0.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3549 0.5504 0.3883 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8648 1.1794 0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8884 2.4317 0.2030 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1018 0.4137 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2740 1.0767 -0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4342 0.3613 -0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4052 -1.0240 -0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2069 -1.6894 -0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0698 -0.9447 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9522 -2.0759 0.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6027 -1.4064 -1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9823 -0.6170 0.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0624 -1.0048 -0.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9878 0.2781 -1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5930 1.1617 1.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6291 -0.1923 1.6337 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3659 2.0737 1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6330 1.9499 -0.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3291 2.1763 -0.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3875 0.8386 -0.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2873 -1.6208 -0.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1828 -2.7827 -0.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1370 -1.4633 0.1198 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 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 8 1 0 1 14 1 0 1 15 1 0 1 16 1 0 2 17 1 0 2 18 1 0 3 19 1 0 3 20 1 0 4 21 1 0 4 22 1 0 9 23 1 0 10 24 1 0 11 25 1 0 12 26 1 0 13 27 1 0 M END