HMDB0032249 RDKit 3D Dodecyl butyrate 50 49 0 0 0 0 0 0 0 0999 V2000 6.8449 -0.0034 0.8918 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5976 1.3705 0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2824 1.9909 0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1092 1.3310 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8340 -0.0685 0.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5187 -0.5268 -0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2576 -1.9288 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0988 -2.5898 -0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2796 -2.1519 -0.3516 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7409 -0.8245 -0.8035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2584 -0.7786 -0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8149 0.5423 -0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1957 0.6632 -0.6274 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7704 0.5855 0.6159 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0340 0.3925 1.6102 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2352 0.7219 0.8268 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9228 0.9494 -0.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4008 1.0947 -0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8949 -0.0541 1.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1300 -0.3355 1.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8913 -0.7178 0.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8066 1.3890 -0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4250 2.0304 0.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3194 3.0928 0.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0617 2.0176 1.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2943 1.3846 -1.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2119 2.0029 0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6104 -0.7422 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6463 -0.1808 1.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 0.1794 0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6381 -0.4051 -1.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1733 -2.5415 -0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2914 -2.0766 1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1024 -3.7206 -0.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2504 -2.6556 -1.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9382 -2.9070 -0.9141 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6515 -2.2932 0.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6113 -0.6608 -1.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3467 0.0556 -0.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3920 -0.9298 0.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7971 -1.5858 -0.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7145 0.6456 -2.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2936 1.4064 -0.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6545 -0.2168 1.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4769 1.5244 1.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5126 1.9320 -0.8901 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5998 0.1967 -1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7485 2.1352 -0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7953 0.8300 0.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8896 0.4312 -1.1418 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 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 1 19 1 0 1 20 1 0 1 21 1 0 2 22 1 0 2 23 1 0 3 24 1 0 3 25 1 0 4 26 1 0 4 27 1 0 5 28 1 0 5 29 1 0 6 30 1 0 6 31 1 0 7 32 1 0 7 33 1 0 8 34 1 0 8 35 1 0 9 36 1 0 9 37 1 0 10 38 1 0 10 39 1 0 11 40 1 0 11 41 1 0 12 42 1 0 12 43 1 0 16 44 1 0 16 45 1 0 17 46 1 0 17 47 1 0 18 48 1 0 18 49 1 0 18 50 1 0 M END