5311304 -OEChem-04232405373D 53 58 0 1 0 0 0 0 0999 V2000 -3.1107 -0.4744 1.1470 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0659 -2.3162 0.5726 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1636 -1.6614 -1.2907 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7303 1.8279 0.3521 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0089 0.2715 0.8437 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.7345 -0.6759 0.7413 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3700 -1.2764 -0.1402 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3736 -0.1139 -0.4450 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0482 -1.4671 0.9125 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1224 -0.2116 2.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3406 0.5165 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1961 -1.9794 -1.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4470 -2.3773 -0.2820 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6980 1.0734 -1.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0773 0.7353 1.8787 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2475 -3.0249 -0.9725 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7035 1.3930 -0.7685 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6725 0.6252 0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1361 1.1845 0.6904 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1161 0.6863 -0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4530 2.4775 -1.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7423 -0.6903 -0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5382 1.2737 -0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4244 1.6968 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0646 -0.1278 -0.6055 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7971 2.6354 -0.8173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1326 -0.5552 -1.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9760 -2.0981 1.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2097 -1.0875 2.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8641 0.2964 2.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6118 -2.4987 -1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6368 -1.2705 -2.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1287 -3.1577 0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6429 0.7921 -2.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3134 1.9774 -1.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7127 1.7439 1.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6059 0.8153 2.8369 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5842 -3.5381 -1.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8083 -3.7912 -0.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 2.1978 0.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6430 1.2677 1.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4209 -2.8218 1.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7557 0.7826 -1.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0136 3.2025 -1.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3279 -1.5407 -0.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7994 -0.9488 1.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8298 1.5919 0.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7824 2.0720 -0.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9748 -0.4477 -0.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1872 -0.2808 -1.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9950 -1.3542 -0.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3547 3.4923 -1.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0787 2.6404 -0.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 18 1 0 0 0 0 2 7 1 0 0 0 0 2 42 1 0 0 0 0 3 13 1 0 0 0 0 3 51 1 0 0 0 0 4 24 1 0 0 0 0 4 53 1 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 14 1 0 0 0 0 8 27 1 0 0 0 0 9 13 1 0 0 0 0 9 28 1 0 0 0 0 10 15 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 16 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 16 1 0 0 0 0 13 33 1 0 0 0 0 14 17 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 21 1 0 0 0 0 18 24 2 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 43 1 0 0 0 0 21 26 2 0 0 0 0 21 44 1 0 0 0 0 22 25 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 25 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 26 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 52 1 0 0 0 0 M END > 5311304 > 0.8 > 1 3 2 4 > 24 1 -0.36 11 -0.14 13 0.28 14 0.14 15 0.27 17 -0.14 18 0.08 19 0.27 2 -0.68 21 -0.15 24 0.08 26 -0.15 3 -0.68 4 -0.53 42 0.4 44 0.15 5 -0.81 51 0.4 52 0.15 53 0.45 6 0.14 7 0.28 8 0.27 9 0.28 > 4.4 > 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 donor 1 5 cation 4 20 22 23 25 rings 5 1 6 9 11 18 rings 6 11 17 18 21 24 26 rings 6 5 6 7 8 10 15 rings 6 6 7 8 11 14 17 rings 6 6 7 9 12 13 16 rings > 26 > 5 > 0 > 0 > 0 > 0 > 1 > 3 > 00510B4800000001 > 105.2999 > 68.036 > 10165383 225 18272095950722065409 10863032 1 18343014467529158067 10871710 139 18262519320117628814 10948715 1 18263925436602235249 11315181 36 17386005139820760676 12011746 2 18410004438571667421 12035759 4 18189598588040552271 12403814 3 18410862095942545370 12422481 6 18195836100546739027 12592029 89 18263364686030869978 12633257 1 16269977811232728594 12714826 92 18200590418905746370 13140716 1 18189630491284928013 13224815 77 13334727999888730888 14251751 93 18408318887309297746 14713325 29 18408891749683540379 14790565 3 17983302525469012464 14955137 171 18048323537758503043 16945 1 18186811296173253523 17357779 13 17913748773105435079 17492 54 17898257629644301325 17980427 23 17749683947112812309 21033648 29 18272362075380314808 21236236 1 18411980286314351180 21756936 100 17603304856374773648 22182313 1 18267890318677152831 23227448 37 18410857642378035774 23402539 116 18040718086684433256 23419403 2 17545646315931480123 23559900 14 17918275368683878056 238 59 17471544665727625005 2748010 2 17899987028127418621 3286 77 17130708481639978810 34934 24 17895189957400137149 350125 39 18343866636623084299 3729539 64 17910972248901087270 4340502 62 17988375775704531849 44062 13 18412547600761978486 469060 322 13335027169645508912 5265222 85 18337408123213288030 559249 180 18413387614897990214 633830 44 17458349658747808848 9862522 239 18187916232060251884 > 506.61 8.62 2.86 1.45 13.26 0.7 -0.39 -2.99 0.89 -2.91 1.09 -0.28 0.07 0.08 > 1139.203 > 263.3 > 2 5 10 $$$$