@MOLECULE methyl (1s,2r,3r,4s,5s,8r,9s,10r,13r,15s,16s)-10-acetoxy-3,4-dihydroxy-1,16-dimethyl-11,19-dioxo-6,12,20-trioxahexacyclo[13.7.0.0~2,8~.0~5,9~.0~8,13~.0~17,21~]docosa-17,21-diene-5-carboxylate 64 69 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.0053 1.9261 -1.3953 O.3 1 UNL11 -0.3917 2 O -0.1046 -2.2624 -0.4992 O.3 1 UNL11 -0.4294 3 O 0.3078 3.1394 -0.2474 O.3 1 UNL11 -0.5550 4 O -1.6269 1.4979 2.1865 O.3 1 UNL11 -0.5531 5 O -3.0433 -1.4149 1.4390 O.3 1 UNL11 -0.4089 6 O -4.5354 1.1585 -0.9494 O.3 1 UNL11 -0.3542 7 O 5.0512 0.9788 1.5208 O.3 1 UNL11 -0.3540 8 O -4.2883 1.8995 1.1639 O.2 1 UNL11 -0.5151 9 O -1.0183 -3.3150 1.1638 O.2 1 UNL11 -0.4107 10 O 7.1813 0.3810 1.9187 O.2 1 UNL11 -0.3924 11 O -3.6186 -2.5600 -0.4094 O.2 1 UNL11 -0.5061 12 C -0.5474 0.0905 -0.9961 C.3 1 UNL11 -0.0440 13 C 0.4791 0.6851 -0.0085 C.3 1 UNL11 -0.1856 14 C -1.9214 -0.1338 -0.2919 C.3 1 UNL11 -0.2324 15 C 1.9372 0.6861 -0.5571 C.3 1 UNL11 0.0883 16 C -0.1126 -1.2708 -1.5286 C.3 1 UNL11 0.1276 17 C -2.3272 1.3350 -0.1304 C.3 1 UNL11 0.1116 18 C 2.2750 -0.7984 -0.9320 C.3 1 UNL11 -0.1301 19 C 0.0232 2.0439 0.5808 C.3 1 UNL11 0.1427 20 C -1.0154 1.1077 -2.0544 C.3 1 UNL11 -0.0612 21 C -1.4891 2.0961 0.9245 C.3 1 UNL11 0.0642 22 C 1.3313 -1.2886 -2.0336 C.3 1 UNL11 -0.3118 23 C -1.7905 -1.0484 0.9037 C.3 1 UNL11 0.0256 24 C 3.7603 -1.0070 -1.3371 C.3 1 UNL11 -0.1126 25 C 2.8706 1.1463 0.5379 C.2 1 UNL11 -0.2083 26 C 2.1895 1.6252 -1.7417 C.3 1 UNL11 -0.4637 27 C -3.8100 1.5168 0.1244 C.2 1 UNL11 0.5606 28 C -0.9898 -2.2953 0.5315 C.2 1 UNL11 0.5581 29 C 4.6352 -0.4436 -0.2793 C.2 1 UNL11 0.0543 30 C 4.0879 0.6086 0.6034 C.2 1 UNL11 0.1245 31 C 4.0768 -2.4925 -1.5407 C.3 1 UNL11 -0.4443 32 C 5.9080 -0.6747 0.0959 C.2 1 UNL11 -0.3317 33 C 6.2162 0.2101 1.2431 C.2 1 UNL11 0.5788 34 C -3.8762 -2.2227 0.7148 C.2 1 UNL11 0.6330 35 C -5.9508 1.2932 -0.8194 C.3 1 UNL11 -0.1805 36 C -5.0651 -2.5487 1.5432 C.3 1 UNL11 -0.5059 37 H 0.5140 -0.0111 0.8806 H 1 UNL11 0.1666 38 H -2.6411 -0.6125 -1.0190 H 1 UNL11 0.2029 39 H -0.8217 -1.6566 -2.2995 H 1 UNL11 0.1436 40 H 2.0977 -1.4241 -0.0162 H 1 UNL11 0.1688 41 H 0.6134 2.2783 1.5044 H 1 UNL11 0.1673 42 H -0.2456 1.8122 -2.4036 H 1 UNL11 0.1549 43 H -1.5176 0.6436 -2.9188 H 1 UNL11 0.1416 44 H -1.8224 3.1603 0.9879 H 1 UNL11 0.1542 45 H 1.4259 -0.6816 -2.9510 H 1 UNL11 0.1515 46 H 1.5927 -2.3286 -2.3257 H 1 UNL11 0.1680 47 H -1.3217 -0.5531 1.8047 H 1 UNL11 0.2209 48 H 3.9564 -0.4601 -2.2974 H 1 UNL11 0.1614 49 H 2.5413 1.9440 1.1967 H 1 UNL11 0.1850 50 H 1.9930 2.6736 -1.4664 H 1 UNL11 0.1828 51 H 3.2385 1.5885 -2.0604 H 1 UNL11 0.1481 52 H 1.5777 1.3825 -2.6124 H 1 UNL11 0.1392 53 H -0.3420 3.2089 -0.9808 H 1 UNL11 0.3311 54 H -2.5680 1.5703 2.4887 H 1 UNL11 0.3527 55 H 3.8076 -3.0859 -0.6564 H 1 UNL11 0.1628 56 H 3.5335 -2.9133 -2.3938 H 1 UNL11 0.1481 57 H 5.1451 -2.6526 -1.7310 H 1 UNL11 0.1528 58 H 6.6376 -1.3560 -0.2939 H 1 UNL11 0.1914 59 H -6.3153 0.7409 0.0528 H 1 UNL11 0.1431 60 H -6.3203 0.8559 -1.7552 H 1 UNL11 0.1538 61 H -6.2157 2.3533 -0.7412 H 1 UNL11 0.1464 62 H -5.3661 -1.7138 2.1972 H 1 UNL11 0.1905 63 H -4.8484 -3.4080 2.2044 H 1 UNL11 0.1983 64 H -5.9236 -2.8246 0.9113 H 1 UNL11 0.1857 @BOND 1 1 17 1 2 1 20 1 3 2 16 1 4 2 28 1 5 3 19 1 6 3 53 1 7 4 21 1 8 4 54 1 9 5 23 1 10 5 34 1 11 6 27 1 12 6 35 1 13 7 30 1 14 7 33 1 15 8 27 2 16 9 28 2 17 10 33 2 18 11 34 2 19 12 13 1 20 12 20 1 21 13 15 1 22 13 37 1 23 14 12 1 24 14 38 1 25 15 18 1 26 15 25 1 27 15 26 1 28 16 12 1 29 16 22 1 30 16 39 1 31 17 14 1 32 17 27 1 33 18 22 1 34 18 24 1 35 18 40 1 36 19 13 1 37 19 21 1 38 19 41 1 39 20 42 1 40 20 43 1 41 21 17 1 42 21 44 1 43 22 45 1 44 22 46 1 45 23 14 1 46 23 28 1 47 23 47 1 48 24 29 1 49 24 31 1 50 24 48 1 51 25 30 2 52 25 49 1 53 26 50 1 54 26 51 1 55 26 52 1 56 29 30 1 57 29 32 2 58 31 55 1 59 31 56 1 60 31 57 1 61 32 33 1 62 32 58 1 63 34 36 1 64 35 59 1 65 35 60 1 66 35 61 1 67 36 62 1 68 36 63 1 69 36 64 1