HMDB0040427 RDKit 3D Butyl phenylacetate 30 30 0 0 0 0 0 0 0 0999 V2000 -4.3946 -1.3326 -0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2166 -0.0085 0.5979 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8592 0.5951 0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7590 -0.2200 1.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5557 0.4866 1.0428 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0794 0.7536 -0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4269 0.3186 -1.2265 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3670 1.5480 -0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5513 0.6992 -0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2346 0.2794 0.7457 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3488 -0.5105 0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7520 -0.8643 -0.6644 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0766 -0.4510 -1.7873 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9558 0.3460 -1.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0618 -1.2846 -0.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9400 -1.9835 0.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4867 -1.8401 -0.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5407 0.0119 1.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9106 0.7269 0.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9181 1.5588 1.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5395 0.8725 -0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6224 -1.1949 0.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9942 -0.4849 2.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2256 2.2522 -1.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4707 2.1863 0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8748 0.5891 1.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8803 -0.8462 1.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6226 -1.4853 -0.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3882 -0.7184 -2.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3983 0.7003 -2.5284 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 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 1 15 1 0 1 16 1 0 1 17 1 0 2 18 1 0 2 19 1 0 3 20 1 0 3 21 1 0 4 22 1 0 4 23 1 0 8 24 1 0 8 25 1 0 10 26 1 0 11 27 1 0 12 28 1 0 13 29 1 0 14 30 1 0 M END