HMDB0030256 RDKit 3D Erysopine 40 43 0 0 0 0 0 0 0 0999 V2000 4.1930 1.3325 -1.5205 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5506 0.4782 -0.6294 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2370 0.9136 -0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2541 1.2914 1.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6442 0.6409 2.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8909 -0.5666 1.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5704 -1.6652 2.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2032 -2.5803 1.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1876 -2.0717 0.1189 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6420 -2.5058 -0.9362 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5086 -1.5139 -1.5935 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8588 -0.3399 -0.7589 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0855 0.2843 -0.9306 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3719 1.3729 -0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5984 2.0189 -0.2876 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4647 1.8227 0.7994 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7804 2.9313 1.5951 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2580 1.1729 0.9366 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9283 0.0826 0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3446 -0.6558 0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3029 -0.1499 -0.7446 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6127 1.3793 -2.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1631 0.8594 -1.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3567 2.3402 -1.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1052 1.8602 -0.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8070 2.1740 1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6642 0.9280 3.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8436 -1.8564 3.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2151 -3.6036 1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2713 -2.5848 1.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 -3.0128 -1.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2973 -3.3371 -0.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4622 -1.9759 -1.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0228 -1.1239 -2.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7664 -0.1033 -1.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2879 1.7326 -0.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0956 3.2340 2.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5727 1.5426 1.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8433 -1.0086 -1.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6886 0.2626 -1.6009 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 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 3 1 0 20 6 1 0 20 9 1 0 19 12 1 0 1 22 1 0 1 23 1 0 1 24 1 0 3 25 1 0 4 26 1 0 5 27 1 0 7 28 1 0 8 29 1 0 8 30 1 0 10 31 1 0 10 32 1 0 11 33 1 0 11 34 1 0 13 35 1 0 15 36 1 0 17 37 1 0 18 38 1 0 21 39 1 0 21 40 1 0 M END