5656 -OEChem-05092422333D 47 48 0 1 0 0 0 0 0999 V2000 -1.3927 0.8058 -1.4661 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4969 1.3236 0.2106 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0477 -3.0183 -0.0507 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7711 0.3789 -0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7728 -0.6898 0.2947 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7062 1.5986 0.7781 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1962 -0.1955 -0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7527 2.6566 0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2368 0.8680 -0.5593 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1581 2.0656 0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8659 -1.9878 -0.5357 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6500 -0.1464 0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3498 -0.0639 1.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1931 0.2459 -0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 -4.2049 -0.9044 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2642 -3.3703 1.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6525 0.4340 1.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4960 0.7437 -0.9546 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2259 0.8377 0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0217 1.7183 -1.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0465 -0.9229 1.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7287 2.0915 0.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8587 1.2867 1.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4582 -0.6482 0.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2912 -0.9679 -0.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5140 3.1023 -0.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7175 3.4677 1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2402 0.4294 -0.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0873 1.2046 -1.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4532 1.7552 1.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8719 2.8333 0.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8830 -2.3935 -0.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6460 -1.7808 -1.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6630 0.1238 -2.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9133 -0.3663 2.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6980 0.1257 -1.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2476 -3.9519 -1.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0132 -4.6620 -0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7076 -4.9573 -0.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3324 -4.2366 1.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3198 -3.6328 1.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0008 -2.5830 2.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2154 0.5069 2.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8862 1.0244 -1.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0976 0.8681 -1.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0400 2.0826 -0.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4528 2.5497 -1.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 34 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 11 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 17 1 0 0 0 0 13 35 1 0 0 0 0 14 18 2 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 19 2 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 M END > 5656 > 0.8 > 1 9 13 7 3 4 8 6 11 10 2 12 5 > 20 1 -0.68 11 0.27 12 -0.14 13 -0.15 14 -0.15 15 0.27 16 0.27 17 -0.15 18 -0.15 19 0.08 2 -0.36 20 0.28 3 -0.81 34 0.4 35 0.15 36 0.15 4 0.28 43 0.15 44 0.15 5 0.14 > 6.2 > 6 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 cation 6 12 13 14 17 18 19 rings 6 4 6 7 8 9 10 rings > 20 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0000161800000001 > 69.2294 > 30.446 > 10498660 4 18271521992641298905 11582403 64 15836709653886312730 11725454 13 16484398977108011554 12173636 292 18340760515889540748 12236239 1 17967527999611623865 12500047 106 18341612672340755294 12788726 201 18046338914532580826 13140716 1 18263646177660182347 133893 2 18047461228199363339 13681431 1 17547276814134146383 15309172 13 18260827081480890109 15906896 17 18189897706564086363 16752209 62 18193263311767348267 16945 1 18200861997823983379 1741750 31 18409448119973709640 17539 30 17911230942669691622 1813 80 17400924098484480363 18186145 218 16917064468917145873 18785283 64 18192155884456589818 204376 136 18335139782547069949 20510252 161 18342180020029490585 20600515 1 17256477283214212727 20645476 183 18335982068440790886 20671657 1 17979924808863202157 212916 134 18271227370858658240 21524375 3 18336540547291078691 2255824 54 18051130289969469451 23366157 5 17975414616424524907 23402539 116 18271516589260619740 23419403 2 14251307297633967203 23526113 38 17560533840989783758 23557571 272 17911511318614575480 23559900 14 17767672868377109251 23566358 27 18125721189115609839 23598288 3 17973740365031493094 298252 57 18334860532347341520 305870 269 18267582412212914737 3091708 16 9194377348548308611 3729539 64 17978536160444041214 3759504 43 18335986449223056258 394222 165 18261105214962528402 458136 41 18269281170831665163 474 4 18263643974594920089 474229 33 18337393841951389915 59755656 520 18410008849270790206 6138700 20 17980486659738558478 633830 44 18271807856873515669 6442390 28 18342747329506767987 7364860 26 17982728572035705571 81228 2 17977085087866560731 81539 233 18336820871548980191 84936 182 18129098909693763313 9981440 41 18410572860165438977 > 394.87 7.32 3.8 1.28 2.99 5.39 -0.15 -8.05 1.07 -0.89 0.1 0.59 0.16 -0.63 > 815.385 > 226.8 > 2 5 10 $$$$