58170291 -OEChem-05062400483D 58 62 0 0 0 0 0 0 0999 V2000 -1.6793 -0.4162 -0.8177 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7366 1.8311 0.3949 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2393 -0.3958 -2.5336 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4595 -2.2797 -0.8957 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5339 1.2828 0.8443 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6432 -1.0216 2.7233 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4061 0.0994 0.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9990 0.8693 -0.5764 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5204 1.0100 -0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0194 -0.8553 1.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3789 0.8864 1.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3836 1.4163 -0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8121 1.2729 -0.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5063 -0.5174 -0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8239 0.2458 -0.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3710 1.6925 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7440 1.0043 -1.6599 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8467 -0.5492 -1.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0402 -1.6367 0.9065 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3634 1.1378 -1.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4556 -1.4914 -0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8727 1.1509 0.7104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5214 0.4131 -0.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8686 2.5576 0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9889 0.7172 2.4621 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8560 0.5511 -0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5087 2.6958 0.6662 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6081 -0.9072 1.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8705 -1.4025 -1.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6474 -0.2424 3.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0740 -2.1822 1.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3364 -2.6776 -0.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4381 -3.0675 0.4144 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5606 0.5948 -3.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7908 -1.7865 -0.7588 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4704 1.5997 0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3609 1.1506 -1.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3187 0.9953 -1.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2021 0.8959 -2.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5281 -2.3809 1.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7550 1.1383 -2.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4185 1.1776 1.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9021 -0.4870 -1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5246 3.3520 0.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2066 1.3147 2.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9046 3.5872 1.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3421 -0.2269 1.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7941 -1.1121 -2.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3876 -0.4174 4.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1563 -2.4848 2.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6195 -3.3671 -1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8014 -4.0600 0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0005 0.5790 -4.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4975 0.3577 -3.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7236 1.6007 -2.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4748 -2.5220 -1.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9089 -0.8405 -1.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0431 -1.6522 0.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 11 1 0 0 0 0 2 16 1 0 0 0 0 3 18 1 0 0 0 0 3 34 1 0 0 0 0 4 21 1 0 0 0 0 4 35 1 0 0 0 0 5 13 2 0 0 0 0 5 22 1 0 0 0 0 6 10 2 0 0 0 0 6 30 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 17 1 0 0 0 0 9 22 2 0 0 0 0 10 19 1 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 12 23 2 0 0 0 0 12 24 1 0 0 0 0 13 20 1 0 0 0 0 14 28 2 0 0 0 0 14 29 1 0 0 0 0 15 18 2 0 0 0 0 15 38 1 0 0 0 0 16 26 2 0 0 0 0 16 27 1 0 0 0 0 17 20 2 0 0 0 0 17 39 1 0 0 0 0 18 21 1 0 0 0 0 19 21 2 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 22 42 1 0 0 0 0 23 26 1 0 0 0 0 23 43 1 0 0 0 0 24 27 2 0 0 0 0 24 44 1 0 0 0 0 25 30 2 0 0 0 0 25 45 1 0 0 0 0 27 46 1 0 0 0 0 28 31 1 0 0 0 0 28 47 1 0 0 0 0 29 32 2 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 31 33 2 0 0 0 0 31 50 1 0 0 0 0 32 33 1 0 0 0 0 32 51 1 0 0 0 0 33 52 1 0 0 0 0 34 53 1 0 0 0 0 34 54 1 0 0 0 0 34 55 1 0 0 0 0 35 56 1 0 0 0 0 35 57 1 0 0 0 0 35 58 1 0 0 0 0 M END > 58170291 > 1 > 9 59 94 89 91 108 38 96 92 68 81 115 48 97 101 103 49 45 102 80 104 120 95 43 37 100 121 123 117 40 60 17 61 27 110 36 112 26 64 35 22 90 84 87 93 107 32 50 46 47 67 85 19 75 88 113 79 99 86 31 41 78 16 28 66 114 39 11 98 56 62 18 83 12 119 72 23 105 15 82 58 33 2 71 77 70 69 52 7 122 65 116 63 1 55 51 3 73 13 57 74 118 30 10 44 53 6 54 21 14 5 24 111 109 106 8 20 42 29 25 4 76 34 > 48 1 -0.19 10 0.31 11 0.08 13 0.31 14 -0.14 15 -0.15 16 0.08 17 -0.15 18 0.08 19 -0.15 2 -0.17 20 -0.15 21 0.08 22 0.16 23 -0.15 24 -0.15 25 -0.15 26 0.19 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.16 31 -0.15 32 -0.15 33 -0.15 34 0.28 35 0.28 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 6 -0.62 8 0.29 9 -0.14 > 7 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 6 12 16 23 24 26 27 rings 6 14 28 29 31 32 33 rings 6 5 9 13 17 20 22 rings 6 6 7 10 11 25 30 rings 6 7 10 15 18 19 21 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 03779BB300000009 > 136.7264 > 50.787 > 10 15 11240005563829699069 10369192 42 9439404635995755417 10930396 42 14548739500554608987 11135926 11 18114185198794608787 11456790 92 13757788159020247086 12013929 112 15213291985396813622 12120059 9 17894903075570908298 12539765 74 11169909468851215944 13627175 4 18130235874412274438 13782708 43 18342742880363994672 14664723 55 14345796045870936391 14849402 71 15912760730339246280 14904525 67 10231492782333369138 14931854 50 17313103059884292000 15064981 113 16443054007289203759 15064981 194 13623825946602236029 15064986 266 17095523968793256481 15347590 135 15410896249695562166 15361156 5 12901551251424121231 15392192 104 16988567927324180948 15399244 9 17912364231050009830 15519825 34 16415469484950375518 16994733 274 10087632685818777966 1754908 1 15410891864692007398 17686467 74 11815314019779551309 19302320 297 13830120708105674106 2026 5 18408040701935527971 21095123 293 8141817088051151775 21130935 74 17702952427390715166 21987483 16 17844238747213749266 23522609 53 17700727118677934296 23559900 14 16879069857500041741 23576562 1 14996863124416077862 25025965 108 18343291553171540463 25269216 80 13984674684885957537 3383291 50 18272651242807255478 3711267 37 10953459600990561614 397830 11 14261354652395780100 406291 66 18410293580497712834 4112364 45 11743541237944509138 4403749 210 11959728270707513741 44880568 143 16443068322288348036 474113 269 18411979161254640935 49967989 163 16298396776564059536 504579 68 15285360634922582958 504843 32 8502362317918035848 5104073 3 15482123669488580204 5109719 28 13542458783585928562 5718773 13 18412826876530557264 5937810 71 11530775799088631262 9953998 17 14117804635214191975 9962374 69 18341327865049723836 > 685.44 29.26 2.7 2.4 26.84 0.82 -0.18 27.07 7.76 3.26 -0.19 -4.59 0.2 -0.42 > 1528.048 > 366 > 2 5 10 $$$$