@MOLECULE (3r,3as,4r,5r,6as,9as,9bs,10ar,10bs)-3,5-dihydroxy-10b-(hydroxymethyl)-4,6a,9b-trimethyl-3a,4,5,6a,7,9a,9b,10,10a,10b-decahydro-2h-1,6,9-trioxadicyclopenta[b,def]phenanthrene-2,8(3h)-dione 51 55 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.0791 -0.2368 1.6166 O.2 1 UNL1111111111 -0.3440 2 O 2.0219 -0.5545 -2.1022 O.3 1 UNL1111111111 -0.4198 3 O -1.8580 0.2774 -1.6933 O.3 1 UNL1111111111 -0.4243 4 O -0.4278 1.9894 1.9668 O.3 1 UNL1111111111 -0.5512 5 O 3.2810 -2.3101 0.9792 O.3 1 UNL1111111111 -0.5374 6 O 1.9546 2.4639 -0.1044 O.3 1 UNL1111111111 -0.5451 7 O 2.4747 1.5235 -2.6141 O.2 1 UNL1111111111 -0.4300 8 O -1.8563 2.4900 -1.7699 O.2 1 UNL1111111111 -0.4218 9 C 1.2688 -1.1643 0.2178 C.3 1 UNL1111111111 -0.0658 10 C -1.0267 -1.6826 -0.5940 C.3 1 UNL1111111111 0.0761 11 C -0.1971 -1.0503 0.4747 C.2 1 UNL1111111111 -0.2066 12 C 1.9278 0.1780 0.6038 C.3 1 UNL1111111111 -0.1357 13 C 1.3597 -1.5083 -1.2960 C.3 1 UNL1111111111 0.1256 14 C -0.0757 -1.7259 -1.8168 C.3 1 UNL1111111111 -0.3354 15 C -2.2685 -0.7971 -0.8469 C.3 1 UNL1111111111 0.0334 16 C 1.5536 0.5258 2.0662 C.3 1 UNL1111111111 -0.1372 17 C -0.7354 -0.2659 1.4145 C.2 1 UNL1111111111 0.1546 18 C -2.8816 -0.1464 0.4340 C.3 1 UNL1111111111 0.2506 19 C 0.0312 0.6951 2.2880 C.3 1 UNL1111111111 0.1237 20 C 1.8737 -2.3304 1.0256 C.3 1 UNL1111111111 -0.0079 21 C 1.4601 1.1950 -0.4525 C.3 1 UNL1111111111 0.0298 22 C -1.4930 -3.0827 -0.1922 C.3 1 UNL1111111111 -0.4587 23 C -2.9773 1.3503 0.0870 C.3 1 UNL1111111111 -0.4506 24 C 2.0043 0.7699 -1.8049 C.2 1 UNL1111111111 0.5492 25 C 2.3057 1.7525 2.5745 C.3 1 UNL1111111111 -0.4336 26 C -4.1955 -0.7811 0.8507 C.3 1 UNL1111111111 -0.4807 27 C -2.2050 1.5084 -1.1830 C.2 1 UNL1111111111 0.5959 28 H 3.0435 0.0921 0.5589 H 1 UNL1111111111 0.1792 29 H 2.0043 -2.3979 -1.4912 H 1 UNL1111111111 0.1464 30 H -0.3220 -0.9411 -2.5635 H 1 UNL1111111111 0.1956 31 H -0.1644 -2.6749 -2.3675 H 1 UNL1111111111 0.1565 32 H -3.0367 -1.3399 -1.4367 H 1 UNL1111111111 0.1531 33 H 1.8810 -0.3474 2.6953 H 1 UNL1111111111 0.1551 34 H -0.2448 0.5877 3.3634 H 1 UNL1111111111 0.1569 35 H 1.5136 -3.3107 0.6650 H 1 UNL1111111111 0.1224 36 H 1.6547 -2.2507 2.1075 H 1 UNL1111111111 0.1502 37 H 0.3448 1.2831 -0.5030 H 1 UNL1111111111 0.1668 38 H -0.6399 -3.7429 0.0055 H 1 UNL1111111111 0.1548 39 H -2.0909 -3.0526 0.7279 H 1 UNL1111111111 0.1562 40 H -2.0975 -3.5545 -0.9740 H 1 UNL1111111111 0.1486 41 H -2.5329 1.9717 0.9061 H 1 UNL1111111111 0.2320 42 H -4.0156 1.7101 -0.0166 H 1 UNL1111111111 0.1929 43 H 2.1241 1.9158 3.6431 H 1 UNL1111111111 0.1439 44 H 3.3877 1.6442 2.4294 H 1 UNL1111111111 0.1537 45 H 2.0144 2.6781 2.0567 H 1 UNL1111111111 0.1722 46 H -4.0796 -1.8554 1.0466 H 1 UNL1111111111 0.1631 47 H -4.5663 -0.3348 1.7869 H 1 UNL1111111111 0.1757 48 H -4.9744 -0.6560 0.0900 H 1 UNL1111111111 0.1629 49 H 0.1727 2.4239 1.3133 H 1 UNL1111111111 0.3429 50 H 3.6020 -2.2345 0.0565 H 1 UNL1111111111 0.3168 51 H 2.1843 2.9874 -0.9129 H 1 UNL1111111111 0.3491 @BOND 1 1 17 1 2 1 18 1 3 2 13 1 4 2 24 1 5 3 15 1 6 3 27 1 7 4 19 1 8 4 49 1 9 5 20 1 10 5 50 1 11 6 21 1 12 6 51 1 13 7 24 2 14 8 27 2 15 9 11 1 16 9 12 1 17 9 13 1 18 9 20 1 19 10 11 1 20 10 14 1 21 10 15 1 22 10 22 1 23 11 17 2 24 12 16 1 25 12 21 1 26 12 28 1 27 13 14 1 28 13 29 1 29 14 30 1 30 14 31 1 31 15 18 1 32 15 32 1 33 16 19 1 34 16 25 1 35 16 33 1 36 17 19 1 37 18 23 1 38 18 26 1 39 19 34 1 40 20 35 1 41 20 36 1 42 21 24 1 43 21 37 1 44 22 38 1 45 22 39 1 46 22 40 1 47 23 27 1 48 23 41 1 49 23 42 1 50 25 43 1 51 25 44 1 52 25 45 1 53 26 46 1 54 26 47 1 55 26 48 1