HMDB0034277 RDKit 3D Ligustilide 28 29 0 0 0 0 0 0 0 0999 V2000 3.6839 1.3545 -0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9947 0.0447 -0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8842 0.1706 0.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3053 -1.1525 0.8696 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0429 -1.4594 0.6684 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4642 -2.7803 0.7644 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7988 -2.7021 0.4931 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5854 -3.7086 0.4882 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1067 -1.3027 0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0314 -0.5355 0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0631 0.9247 0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4122 1.4720 -0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5215 0.5310 -0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4109 -0.7479 -0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5898 1.3560 0.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9958 2.1893 -0.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0277 1.5330 -1.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4908 -0.2341 -1.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6687 -0.7941 -0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4483 0.3299 1.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3443 1.0229 0.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9842 -2.0064 1.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7439 1.4873 1.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4339 1.1957 -0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6702 2.3651 0.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3901 1.9714 -1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5290 0.8934 -0.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2991 -1.4179 -0.1793 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 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 10 5 1 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 11 23 1 0 11 24 1 0 12 25 1 0 12 26 1 0 13 27 1 0 14 28 1 0 M END