HMDB0302720 RDKit 3D Ligusticide 28 29 0 0 0 0 0 0 0 0999 V2000 4.5579 -0.1284 0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0407 -0.2582 0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4366 1.0895 0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9608 1.1256 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1628 0.0761 0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6310 -1.2229 0.3056 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4765 -2.0534 0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4653 -3.3104 0.5179 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6619 -1.2100 0.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3037 0.0554 0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2781 1.1663 0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6987 0.7863 0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0296 -0.6330 0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0977 -1.5452 0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0218 -0.9587 0.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9082 0.8091 0.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8738 -0.1646 -0.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7484 -0.8916 -0.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7231 -0.7808 1.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8109 1.5984 -0.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7957 1.7338 0.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4401 2.0904 -0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1003 1.9288 0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 1.7109 -0.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1814 1.1225 -0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2557 1.4188 0.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0877 -0.9616 0.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4126 -2.5932 0.4333 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