71315596 -OEChem-04242417133D 50 53 0 1 0 0 0 0 0999 V2000 2.8212 1.1728 -2.1940 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1806 2.6212 1.5080 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4742 0.4900 -3.3014 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0462 -1.6456 -1.7181 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2879 -1.5532 -2.1093 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3502 0.0862 2.5330 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8785 -3.0119 -0.6045 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1310 -2.5864 1.2791 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9107 2.6681 1.8477 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8938 -3.0560 0.9529 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6876 1.7885 -0.1511 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8562 1.7672 -0.3462 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3371 1.7119 0.6262 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8217 0.7248 -1.2759 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2692 1.8589 0.3010 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7186 0.5887 -1.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9158 1.6795 0.7711 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5179 0.6069 -2.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8788 0.4911 0.5971 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2268 -0.6518 -0.7692 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5007 -0.4997 -1.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0030 0.2846 1.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5334 -0.6325 -0.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2367 2.6059 -0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7196 -0.8801 0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8450 0.3523 1.6123 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1416 -1.8679 0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0027 -2.2464 0.9398 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4431 -0.8788 1.8694 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0889 -1.9883 1.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7246 2.7818 -0.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7206 2.6834 -0.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2869 2.5609 1.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2862 0.8024 1.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8327 1.8340 0.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8703 3.6168 -0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2216 2.7340 -0.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3769 2.0822 -1.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9795 0.4657 -2.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8633 3.6052 1.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7901 2.6202 2.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8734 3.5145 1.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1487 1.2091 2.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3427 -2.4936 -1.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6004 -1.3187 -2.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1856 -0.9690 2.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5652 -2.9419 1.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4047 -3.7478 -0.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9596 -4.0217 1.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9726 -2.7332 0.6729 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 39 1 0 0 0 0 2 15 1 0 0 0 0 2 42 1 0 0 0 0 3 18 2 0 0 0 0 4 20 1 0 0 0 0 4 44 1 0 0 0 0 5 21 1 0 0 0 0 5 45 1 0 0 0 0 6 22 2 0 0 0 0 7 27 1 0 0 0 0 7 48 1 0 0 0 0 8 28 2 0 0 0 0 9 17 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 28 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 18 1 0 0 0 0 14 20 1 0 0 0 0 15 19 1 0 0 0 0 15 24 1 0 0 0 0 16 18 1 0 0 0 0 16 21 2 0 0 0 0 17 22 1 0 0 0 0 17 35 1 0 0 0 0 19 23 2 0 0 0 0 19 26 1 0 0 0 0 20 25 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 23 27 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 25 28 1 0 0 0 0 26 29 2 0 0 0 0 26 43 1 0 0 0 0 27 30 2 0 0 0 0 29 30 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 M END > 71315596 > 0.6 > 1 4 3 2 > 39 1 -0.68 10 -0.8 12 0.14 14 0.48 15 0.42 16 -0.12 17 0.33 18 0.49 19 -0.14 2 -0.68 20 -0.06 21 0.05 22 0.49 23 0.03 25 0.03 26 -0.15 27 0.08 28 0.62 29 -0.15 3 -0.57 30 -0.15 39 0.4 4 -0.53 40 0.36 41 0.36 42 0.4 43 0.15 44 0.45 45 0.45 46 0.15 47 0.15 48 0.45 49 0.37 5 -0.53 50 0.37 6 -0.57 7 -0.53 8 -0.57 9 -0.99 > 1.6 > 17 1 1 acceptor 1 1 donor 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 donor 1 5 donor 1 6 acceptor 1 7 donor 1 8 acceptor 1 9 cation 1 9 donor 6 11 12 13 14 16 18 rings 6 11 14 17 20 22 25 rings 6 12 15 16 19 21 23 rings 6 19 23 26 27 29 30 rings > 30 > 5 > 0 > 0 > 0 > 0 > 1 > 308 > 0440308C00000001 > 89.8888 > 86.431 > 10165383 225 14977725115232873180 11421498 54 17825136888733930317 11578080 2 18114169822458924084 11640471 11 12391229345010149285 12363563 72 15791998004688745368 12403259 327 18125716790451945960 12553582 1 18192160506289500703 12596599 1 16660364775146860193 12633257 1 17988650666206292699 128993 33 16128370549144674672 13140716 1 18339925900822987985 13224815 77 18187087294882039113 13383661 66 15005926488995150570 13583140 156 18341320154449907905 13726171 33 17771102399447506888 13965767 371 17632300124206491755 14223421 5 18343587360374126141 14787075 74 17404578265228369676 14955137 171 17917996045375058128 15163728 17 13110664108616308434 15238133 3 13253430126741234122 15664445 248 12974469827961294847 17349148 13 18129650916603348973 17974551 9 18191310381600261361 1813 80 17167583795454367019 18981168 100 14692286295972005108 20600515 1 17551542966831927980 20691752 17 18122074353679733237 20775530 9 17751355088744384658 21033648 29 16557340428017912650 21421861 104 18262252113159490369 21731516 1 16588304934571796508 21756936 100 17484510497869480560 22956985 138 13307890226867786694 23559900 14 18187932741956664093 238 59 12468650438319954466 3797600 57 17559114500116380104 392239 28 18124583434898245720 4280585 95 8645676005567652976 463206 1 17827917648641819147 495365 180 15625678106766106493 6287921 2 18407760343808362266 7097593 13 18412543184770408392 9981440 41 11742678060839236854 > 560.47 7.52 3.25 2.39 2.4 1 -0.8 2.93 4.24 -0.04 0.77 -1.01 -0.31 -0.29 > 1249.91 > 290.8 > 2 5 10 $$$$