71559743 -OEChem-04232413423D 41 44 0 0 0 0 0 0 0999 V2000 -6.1215 1.5144 -1.2270 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5316 -2.3661 0.1291 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1825 -2.0309 0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1620 -0.6385 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2609 -0.1119 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8440 0.2668 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5580 -1.4252 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5477 -0.1256 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5440 -3.2035 0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6434 -3.7365 0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3572 0.8747 -0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3772 -4.2760 0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3941 -0.5009 -1.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0091 0.7328 0.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1629 0.8409 -0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7016 -0.0177 -1.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3168 1.2162 0.9455 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5766 0.5376 -0.6222 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1737 2.1449 0.5113 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6126 1.4708 -0.6633 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2095 3.0781 0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5276 1.3421 -0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4291 2.7409 -0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2690 1.6725 1.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6159 1.3253 -0.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5624 -1.8303 0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6224 -3.2828 0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6145 -4.2136 0.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1448 -5.3298 0.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0510 -1.1649 -1.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3663 1.0341 1.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3476 -0.3235 -1.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6463 1.8920 1.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7544 -0.4289 -1.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2454 2.4358 0.9952 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5602 1.2111 -1.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0687 4.0659 0.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2355 3.4677 -0.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0811 2.7135 1.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9586 1.0044 1.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3415 1.5229 0.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 2 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 9 2 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 27 1 0 0 0 0 10 12 2 0 0 0 0 10 28 1 0 0 0 0 11 18 2 0 0 0 0 11 19 1 0 0 0 0 12 29 1 0 0 0 0 13 16 1 0 0 0 0 13 30 1 0 0 0 0 14 17 2 0 0 0 0 14 31 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 15 22 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 20 1 0 0 0 0 18 34 1 0 0 0 0 19 21 2 0 0 0 0 19 35 1 0 0 0 0 20 23 2 0 0 0 0 20 36 1 0 0 0 0 21 23 1 0 0 0 0 21 37 1 0 0 0 0 22 24 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > 71559743 > 0.6 > 2 4 7 5 1 3 6 8 > 38 1 -0.57 10 -0.3 11 0.03 12 -0.15 13 -0.15 14 -0.15 15 0.09 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 0.33 20 -0.15 21 -0.15 22 0.42 23 -0.15 24 0.06 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.2 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 0.02 5 -0.03 6 -0.15 7 -0.18 8 0.03 9 -0.15 > 3 > 6 1 1 acceptor 1 2 cation 5 2 3 9 10 12 rings 6 11 18 19 20 21 23 rings 6 2 3 4 5 6 7 rings 6 8 13 14 15 16 17 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0443EA3F00000002 > 75.6654 > 30.547 > 10165383 225 18334303063205018356 10411042 1 17617659856622578650 10595046 47 18341890741878275389 10693767 8 17915462697148894910 10835480 77 18262515889378360005 1100329 8 18409444761911359642 12236239 1 18060137609599079549 12293681 160 17988927790133381952 12390115 104 18339655553879414854 12403259 327 15574721325854544284 12730499 353 18335992986485177291 12769317 202 18340758269590275608 12788726 201 17906998931189205194 13140716 1 18334573542860125586 13631057 29 18270394036178013415 138480 1 17906171750747484186 13955234 65 18263364681477829691 14251764 75 18336270153610235520 14528608 73 18342453755422782509 14790565 3 18410858793181786157 14848178 96 18413105091274032760 15342168 16 18335420175091659165 15475509 35 16154548658477088946 15664445 248 17769668494123458342 17913733 40 18338535091944612147 1813 80 17553485773534654406 19319366 153 18343295942759193183 19427546 62 18408604734552660035 19784866 34 18411416228422897517 1979834 28 18041008314799530869 20157964 124 18337105658383495013 20554085 129 18059557114946711506 21033648 29 18267581484743254512 21049683 118 18193252278127650144 21049683 271 17899713271154665886 2255824 54 18268990873613067138 23558518 356 17684086160503589424 23559900 14 18193554476575394451 23845131 108 18333733533098442675 23929065 36 17624109995736555578 283562 15 18048590722693841011 3178227 256 18263087621933240642 335352 9 18411140226157597510 38570 142 18271822206216690165 4058900 60 18335711506891947489 474 4 18411980239090796875 5104073 3 18187642530879304466 56633871 153 11025789907907997105 59755656 520 18335980960729670950 6025842 7 18339075978556263143 6034566 193 18044670916596016741 621550 34 18114180770735924581 6327066 14 18335137652444050412 633830 44 18272085006775720982 6697151 62 17394985679834051095 7399639 24 17968093076085196341 77188 2 17616812133088725182 7808743 9 18119526785481529248 8272917 22 18339925892196123535 9981440 41 18337103587492048570 > 483.06 12.93 4.33 0.95 7.69 4.88 -0.06 -16.09 -1.34 -3.45 0.77 0.89 -0.28 -0.32 > 1080.024 > 257.2 > 2 5 10 $$$$