22997362 -OEChem-04172422353D 53 56 0 1 0 0 0 0 0999 V2000 -7.7380 0.3593 0.0824 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5317 4.1405 0.0635 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1187 -2.2599 -0.2190 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4196 -4.4586 -0.2818 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0385 1.7628 0.0032 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0958 0.8140 -0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3681 -1.5783 -0.0967 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8793 2.7501 -1.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4832 2.3127 1.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1468 3.5985 -1.2035 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7470 3.1503 1.0726 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2361 0.6195 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2956 2.8519 -1.8799 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1394 3.8778 2.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8369 -0.6347 -0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0330 -1.7370 -0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2312 -0.8127 -0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8269 -0.3118 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5312 -3.0087 -0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7677 -2.0949 -0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9166 -3.1939 -0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2571 -0.1496 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8402 0.9936 -0.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0596 -1.1356 0.5668 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2259 1.1510 -0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4453 -0.9783 0.5945 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9179 -1.0788 -0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0284 0.1650 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6808 -5.1140 0.9575 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0304 3.3993 -0.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6555 2.2612 -2.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6908 1.5114 2.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6758 2.9312 1.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9086 4.4597 -1.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5846 2.5086 0.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1930 3.4792 -1.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0314 2.5831 -2.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5654 1.9330 -1.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 4.4765 2.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3312 3.1735 3.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3536 4.5739 2.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8586 0.0689 -0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1201 -3.8811 -0.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2432 1.7756 -1.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6353 -2.0334 1.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6670 2.0460 -0.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0584 -1.7535 1.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7536 -0.4529 -1.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7811 -0.5261 0.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9650 -1.3982 -0.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4198 -4.5557 1.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7566 -5.2286 1.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0838 -6.1072 0.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 20 1 0 0 0 0 3 27 1 0 0 0 0 4 21 1 0 0 0 0 4 29 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 12 2 0 0 0 0 6 18 1 0 0 0 0 7 16 1 0 0 0 0 7 18 2 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 13 1 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 12 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 17 42 1 0 0 0 0 18 22 1 0 0 0 0 19 21 1 0 0 0 0 19 43 1 0 0 0 0 20 21 2 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 44 1 0 0 0 0 24 26 2 0 0 0 0 24 45 1 0 0 0 0 25 28 2 0 0 0 0 25 46 1 0 0 0 0 26 28 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 M END > 22997362 > 0.8 > 1 3 5 13 6 2 4 11 9 8 7 12 10 > 31 1 -0.18 10 0.28 11 0.28 12 0.41 16 0.31 17 -0.15 18 0.62 19 -0.15 2 -0.56 20 0.08 21 0.08 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.28 28 0.18 29 0.28 3 -0.36 4 -0.36 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.84 6 -0.62 7 -0.62 8 0.37 9 0.37 > 5.2 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 5 6 12 cation 3 6 7 18 cation 6 15 16 17 19 20 21 rings 6 2 5 8 9 10 11 rings 6 22 23 24 25 26 28 rings 6 6 7 12 15 16 18 rings > 29 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 015EE97200000001 > 120.193 > 45.853 > 10411042 1 18049442539341693695 10673678 19 17823442511561603574 1100329 8 18340488967051963814 11421498 54 12685099125048947543 12166972 35 18201436918579337251 12422481 6 18043505382762751320 12730499 353 18266190590023151273 12788726 201 16967433904377000027 13004483 165 17977939086168142447 131258 43 17983321247864530654 13140716 1 18267862963708730162 13533116 47 18412829080228614209 13757389 114 17397844847382845805 138480 1 18337674109398517327 13955234 65 18411983572470735003 13965767 371 18046603862459402872 140371 6 18339653230476499587 14170010 4 18412823577705562593 14178342 30 17474095979465150512 14790565 3 17977110380933975231 14955137 171 18341899554312546446 15042514 8 17546165203810188339 15081414 286 18268719315847490959 15230672 131 18121216744055499560 15439362 3 18267304412303142100 15927050 60 18054506082961778046 16988056 13 18265319634600725021 17913733 40 18197792204878586203 17980427 23 17630328541529960681 17980427 26 17915444198286939660 1813 80 18057053406268420103 18785283 64 18334857255171308205 1979834 28 18261673791930294349 20505436 4 17389099259456401848 20642791 178 18189620630318941940 21049683 271 18335710394869652476 21120745 212 17695366784626862710 21133410 127 17968092092744869933 22182313 1 18115004356390401653 23558518 356 17904188575384431170 23559900 14 18334575742156992355 24771293 8 18201139041085469834 24771750 20 18189068631820099492 249057 25 17774725252555142105 249999 5 18412261761786921019 283562 15 16394357396939804213 3004659 81 17752493057404028091 3091708 16 9216278550647388146 3178227 256 18337967752086519914 3298306 158 18197223761071447813 3380486 145 17905346030041458048 3421961 26 18410292480547786841 350125 39 18409733975769992181 4409770 3 17036129204710682909 469060 322 18120666734436803056 5104073 3 18409736197058979459 5265222 85 17544208529055254724 5385378 56 18412267263761762313 57124632 79 18340480183368927633 6443956 14 18412825763986561944 6679774 75 18114733962946117354 67856867 119 18343018904979298603 77188 2 18194120707376972750 7808743 9 17544759392073996757 79837 15 17689988355584766074 9849439 229 18052252096762234929 9896288 288 17115770672128440968 9962374 69 18411128131535674351 9981440 41 18049999188978278579 > 566.13 11.95 6.2 1.22 27.11 2.05 0.29 -1.07 0.52 -11.96 0.99 -1.36 -1.51 0.72 > 1221.589 > 314.4 > 2 5 10 $$$$