HMDB0249477 RDKit 3D Butylate 37 36 0 0 0 0 0 0 0 0999 V2000 2.3309 -3.2925 0.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5600 -2.9981 -0.9017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0051 -1.4575 -1.5932 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6328 0.0491 -0.8671 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3373 1.0643 -1.3062 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7087 0.3661 0.1215 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2135 -0.5715 0.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5607 -0.6967 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5513 -1.0256 -1.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1602 -1.9879 0.6828 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8253 1.7223 0.6775 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1311 2.7911 -0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3446 2.6961 -0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4061 4.1729 0.5667 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9022 -4.1457 0.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3761 -3.5951 0.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4333 -2.3925 1.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4905 -3.1770 -0.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9197 -3.8174 -1.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4146 -0.2192 1.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1960 -1.5734 0.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2623 0.1237 0.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3969 -2.0942 -1.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5473 -0.7877 -1.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 -0.4563 -1.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2187 -2.0482 0.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9758 -1.9615 1.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6357 -2.8320 0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3514 1.6661 1.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8976 2.0017 0.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5585 2.8619 -1.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6648 2.0110 -1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7061 3.7324 -0.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8953 2.4304 0.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4328 4.3371 1.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3285 4.1791 1.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3323 4.9246 -0.2303 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 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 6 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 1 15 1 0 1 16 1 0 1 17 1 0 2 18 1 0 2 19 1 0 7 20 1 0 7 21 1 0 8 22 1 0 9 23 1 0 9 24 1 0 9 25 1 0 10 26 1 0 10 27 1 0 10 28 1 0 11 29 1 0 11 30 1 0 12 31 1 0 13 32 1 0 13 33 1 0 13 34 1 0 14 35 1 0 14 36 1 0 14 37 1 0 M END