3033539 -OEChem-05102418123D 38 40 0 0 0 0 0 0 0999 V2000 0.3112 1.4541 -0.1202 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5999 2.8701 -0.3777 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9920 -1.7530 0.3498 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7434 -2.5916 -0.8422 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7323 -2.5171 1.4594 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8024 0.5057 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5160 0.1110 0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7052 -0.4841 0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7897 -0.5700 0.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2530 0.3303 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9434 0.3157 0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0725 1.6246 -0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9164 0.0578 -1.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9747 0.4355 1.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4981 0.8555 1.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5181 0.5054 -1.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7223 -1.9669 0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3012 -0.1093 -1.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3595 0.2681 1.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6665 1.6107 1.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6866 1.2605 -1.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0227 -0.0043 -0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2608 1.8131 -0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7803 -4.0219 -0.8011 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3678 -0.0274 -2.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4719 0.6472 2.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0444 0.7040 2.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0803 0.0798 -2.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8177 -0.3214 -2.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9215 0.3499 2.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1137 2.0408 2.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1496 1.4182 -2.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1009 -0.1345 -0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1705 2.4010 -0.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5694 2.8003 -0.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8876 -4.4090 -0.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6875 -4.3626 -0.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7940 -4.3911 -1.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 2 12 1 0 0 0 0 2 35 1 0 0 0 0 3 9 2 0 0 0 0 4 17 1 0 0 0 0 4 24 1 0 0 0 0 5 17 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 12 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 13 18 1 0 0 0 0 13 25 1 0 0 0 0 14 19 2 0 0 0 0 14 26 1 0 0 0 0 15 20 1 0 0 0 0 15 27 1 0 0 0 0 16 21 2 0 0 0 0 16 28 1 0 0 0 0 18 22 2 0 0 0 0 18 29 1 0 0 0 0 19 22 1 0 0 0 0 19 30 1 0 0 0 0 20 23 2 0 0 0 0 20 31 1 0 0 0 0 21 23 1 0 0 0 0 21 32 1 0 0 0 0 22 33 1 0 0 0 0 23 34 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 M END > 3033539 > 0.8 > 1 4 3 2 > 35 1 -0.15 10 0.03 11 0.03 12 0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.71 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.28 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.45 4 -0.43 5 -0.57 6 -0.01 7 0.09 8 -0.01 9 0.54 > 4.2 > 7 1 1 acceptor 1 2 donor 1 3 acceptor 1 5 acceptor 5 1 6 7 9 12 rings 6 10 13 14 18 19 22 rings 6 11 15 16 20 21 23 rings > 24 > 0 > 0 > 1 > 0 > 0 > 1 > 3 > 002E49C300000001 > 78.6306 > 35.523 > 10090160 65 18259981591266844109 10366900 7 18412262856724370721 10670039 82 18187376389674767060 10906281 52 18041575697022154985 11405975 8 9583222955963526117 11488393 25 17916045494056656430 12107183 9 17339295411501877187 12236239 1 17917994975849060489 12596602 18 17561088033842329995 12730499 353 18341623624006674498 12788726 201 16701751445193970323 13140716 1 18119812653602927673 13583140 156 16298379210327237801 13631057 29 18057032735102871535 13911987 19 18187369878055654485 13955234 65 18342459188646394690 14528608 73 18201718478864660085 146900 427 18341894103866893425 14790565 3 18267308809869702709 14840074 17 18413389856390663565 14863182 85 18335430057996082182 15081414 286 18335992990938620805 15375358 24 17821449058325485929 15788980 27 14201397183905948873 17349148 13 17894633647112734149 17980427 23 17532374360085805646 20567600 347 18408041806200532850 20645477 70 18336261228762938679 21054139 6 18128524041438360319 21781051 124 18189071909540022418 21781055 127 18200890508930465104 22149856 69 18264510463478693651 22182313 1 18115020780271027197 23402539 116 11097845311775607201 23536379 177 16128665153652052561 23557571 272 16153705367291507503 23559900 14 17979062795825942567 23569914 152 17119720688677468893 312423 11 18195813972616487355 34934 24 18409443709121606171 350125 39 18264772065209182264 4072396 5 18114450232636581488 4340502 62 16515684446636568777 5104073 3 18263084310718943729 5486654 2 18336830887059410053 59755656 215 18408608029124723270 59755656 520 18340198700540591982 6442390 28 18271245023216474786 6913067 236 18187070776369695245 70251023 43 18124041121983808019 7364860 26 18269553837105160810 7495541 125 12823291338222117653 8863177 126 12103264080368882573 > 464.56 12.15 2.87 1.24 8.31 3.21 0.03 -5.38 -0.44 -3.2 -0.33 -0.08 0.03 -0.01 > 1022.298 > 251.5 > 2 5 10 $$$$