209634 -OEChem-04232410133D 44 46 0 1 0 0 0 0 0999 V2000 -2.2406 1.5518 1.3850 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9859 -1.1822 -0.0865 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.2122 0.0622 -0.2886 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0043 1.3606 -0.0061 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1431 0.0456 0.4296 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3470 1.3700 -0.7367 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2559 -1.1442 -0.8255 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1199 0.0753 -0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0144 1.2562 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8941 -1.2616 0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1846 -1.5820 1.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8846 1.2001 -0.9433 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7461 -1.7060 1.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9073 2.3732 0.9291 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7003 -1.9636 -0.9503 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6829 2.3094 -1.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4344 -2.9042 1.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7056 3.4827 0.6504 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3886 -3.1619 -1.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5934 3.4507 -0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2556 -3.6321 -0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0090 0.1170 -1.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4472 2.2330 -0.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0631 0.0894 1.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1717 1.4889 -1.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9610 2.2171 -0.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8297 -2.0622 -0.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0309 -1.1480 -1.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4705 0.0311 0.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0143 0.0668 -1.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7364 -2.5290 1.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7511 -0.8501 1.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2466 -1.7797 1.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6979 2.4029 1.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9668 0.3427 -1.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8926 -1.1458 2.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2345 2.4087 1.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0747 -1.6241 -1.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3705 2.2871 -2.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1102 -3.2700 1.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6385 4.3702 1.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2577 -3.7243 -2.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2146 4.3147 -0.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7933 -4.5639 -0.3029 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 3 1 0 0 0 0 2 7 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 22 1 0 0 0 0 4 6 1 0 0 0 0 4 23 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 13 2 0 0 0 0 10 15 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 16 1 0 0 0 0 12 35 1 0 0 0 0 13 17 1 0 0 0 0 13 36 1 0 0 0 0 14 18 2 0 0 0 0 14 37 1 0 0 0 0 15 19 2 0 0 0 0 15 38 1 0 0 0 0 16 20 2 0 0 0 0 16 39 1 0 0 0 0 17 21 2 0 0 0 0 17 40 1 0 0 0 0 18 20 1 0 0 0 0 18 41 1 0 0 0 0 19 21 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 M END > 209634 > 0.6 > 3 11 6 13 9 8 12 7 4 2 14 10 1 5 > 30 1 -0.68 10 -0.14 11 0.27 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.81 20 -0.15 21 -0.15 3 0.27 34 0.4 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.28 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 0.29 7 0.27 9 -0.14 > 4.2 > 6 1 1 acceptor 1 1 donor 1 2 cation 6 10 13 15 17 19 21 rings 6 2 3 4 6 7 8 rings 6 9 12 14 16 18 20 rings > 21 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 000332E200000003 > 68.9525 > 30.446 > 10871710 139 17328326653185380030 11578080 2 16734369531004699102 116883 192 17693370045261171086 11833330 49 17688304590960369090 12035759 4 18051434889244826462 121448 382 17767114680867367981 12532896 13 17834670883070366132 12553582 1 17979649934845387974 12730499 353 18337677546211221439 12788726 201 17542791906584405682 13004483 165 17688013224431623042 13140716 1 18266743678040532337 13149001 5 18114744807305827211 133893 2 18186520990337801773 13681431 1 18337955567422231438 14022347 108 17761226414065134299 14181834 199 18188776041605111340 14223421 5 18261965145125498851 14790565 3 17545043062658807501 14955137 171 18269294395078395018 15042514 8 17327460736191477994 15309172 13 17977673331003506033 15490181 7 18051408771126777178 16945 1 18187934941006169780 17357779 13 17404836190920482388 17980427 23 18051373423508910689 1813 80 17978234854832580139 18186145 218 17912663580577136324 19591789 44 18051132797940116010 20510252 161 17762345016722145369 20600515 1 17905878189336741418 20645476 183 17391347790503900132 20905425 154 18339362959433088772 21041028 32 17833853580875033105 21285901 2 17193466054274871279 21304303 282 17188927708298921788 21524375 3 18193277618387398148 22112679 90 17546190509968304716 2334 1 18194689399765368440 23366157 5 18187359922215622383 23402539 116 17689424993177639270 23419403 2 16685486567021205654 23557571 272 17905882579405884286 23559900 14 18339625785951794227 238 59 18339359789683621799 2748010 2 17976270354018569219 394222 165 18043795696618049144 404807 78 16744206084793961127 4175511 71 18050577243988677441 43471831 8 18192706971805038027 458136 41 18337402654997447441 46194498 28 17903594637600062519 6138700 20 18409172083164139166 6442390 28 17977959208442819507 6992083 37 17767971935165350681 7364860 26 18411412908233751700 81228 2 17617944625643169266 90316 7 17688014328364656514 9925002 15 17691143538805531572 9981440 41 18193543696006846345 > 421.32 5.25 4.92 1.27 4.96 1.21 0.1 -1.7 -0.93 -5.61 0.01 -0.15 0.17 -0.37 > 903.565 > 230.7 > 2 5 10 $$$$