HMDB0034999 RDKit 3D Bakkenolide C 53 55 0 0 0 0 0 0 0 0999 V2000 -1.8287 2.9242 -2.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3558 2.5937 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5164 3.2306 -0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3321 2.9644 1.1202 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2649 2.1089 1.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7375 1.9226 2.4626 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9331 1.5173 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7472 0.2535 -0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8108 -0.8858 0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2954 -1.3875 1.6331 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9488 -1.9545 -0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1849 -2.7956 -0.4299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7968 -2.8853 -0.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3705 -2.5567 0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6462 -1.0795 -0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8981 -0.6877 0.2776 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9052 -0.1634 -0.5053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6930 -0.0263 -1.7286 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1857 0.2264 0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4678 0.0741 1.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1531 0.7290 -0.6959 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4702 1.1339 -0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4476 -0.3175 0.4659 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4944 1.1127 -0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2731 1.9826 0.6442 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2432 3.7432 -2.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9800 2.4008 -2.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6022 4.3114 -0.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4674 2.7509 -0.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6547 0.2878 0.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0455 0.1720 -1.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2310 -2.4916 1.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6600 -0.9815 2.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3305 -1.0185 1.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1480 -1.5112 -1.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9639 -2.2104 0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9073 -3.7172 0.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6559 -3.1505 -1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3926 -2.9150 -1.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0649 -3.9610 -0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2251 -3.1644 -0.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0609 -2.7738 1.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5875 -0.9050 -1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5394 -0.0335 1.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8796 -0.8066 1.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1069 0.9435 2.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9449 0.8395 -1.7614 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0327 1.6654 -0.9149 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2650 1.7881 0.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9640 0.2244 0.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1625 -0.2047 1.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1568 1.1048 -1.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6921 1.5789 1.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 19 21 2 0 21 22 1 0 15 23 1 0 23 24 1 0 24 25 1 0 7 2 1 0 23 9 1 0 24 7 1 0 1 26 1 0 1 27 1 0 3 28 1 0 3 29 1 0 8 30 1 0 8 31 1 0 10 32 1 0 10 33 1 0 10 34 1 0 11 35 1 0 12 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 20 44 1 0 20 45 1 0 20 46 1 0 21 47 1 0 22 48 1 0 22 49 1 0 22 50 1 0 23 51 1 0 24 52 1 0 25 53 1 0 M END