9954540 -OEChem-10091914143D 47 49 0 1 0 0 0 0 0999 V2000 2.6104 -1.6458 -0.7980 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.2510 0.3158 0.7574 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9836 -1.4081 1.1116 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5523 -0.8793 -0.9196 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2664 -0.0718 -2.0721 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8087 2.3362 -0.0570 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7201 0.4860 -0.0491 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0911 0.9369 0.2865 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5077 0.5432 -0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0528 0.0388 -0.3834 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5533 1.4819 0.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1972 2.9353 0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7640 3.2496 0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2465 -1.4241 -0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6079 -1.9529 1.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0583 -2.2012 -0.8553 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3403 0.3903 -0.9365 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7864 -3.3011 1.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2369 -3.5494 -0.5453 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6527 0.8697 -0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6008 -4.0993 0.5679 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7359 0.0192 -0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7332 2.2012 -0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9479 0.5178 0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9450 2.6996 0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0524 1.8580 0.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1607 -0.3464 0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0119 0.8259 1.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5903 0.5616 -1.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7643 -0.4664 0.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1467 0.1413 -1.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5437 1.2484 0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6055 1.3304 1.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8926 3.5996 0.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3168 3.1311 -0.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8548 2.4497 -1.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6669 3.1980 1.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5149 4.2766 0.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5502 0.8362 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9815 -1.3519 1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5515 -1.7888 -1.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2942 -3.7287 2.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8695 -4.1717 -1.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7402 -5.1489 0.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8801 2.8686 -0.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0266 3.7436 0.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9852 2.2702 0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 27 1 0 0 0 0 3 27 1 0 0 0 0 4 27 1 0 0 0 0 5 17 2 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 6 36 1 0 0 0 0 7 10 1 0 0 0 0 7 17 1 0 0 0 0 7 39 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 14 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 15 40 1 0 0 0 0 16 19 2 0 0 0 0 16 41 1 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 18 42 1 0 0 0 0 19 21 1 0 0 0 0 19 43 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 44 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 23 45 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 M END > 9954540 > 0.8 > 1 31 32 29 21 17 33 14 22 23 28 30 8 26 13 5 9 12 18 24 6 27 16 19 7 25 15 10 11 2 20 4 3 > 34 1 -0.18 10 0.44 13 0.27 14 -0.14 15 -0.15 16 -0.15 17 0.54 18 -0.15 19 -0.15 2 -0.34 20 0.09 21 -0.15 22 0.18 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 1.16 3 -0.34 36 0.36 39 0.37 4 -0.34 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.57 6 -0.9 7 -0.73 8 0.27 > 7.2 > 7 1 5 acceptor 1 6 cation 1 6 donor 1 7 donor 6 14 15 16 18 19 21 rings 6 20 22 23 24 25 26 rings 6 6 8 9 11 12 13 rings > 27 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 0097E4EC00000001 > 56.9211 > 35.525 > 10940486 97 18188220887260354620 11036077 51 18409729556633318219 11405975 8 18410009974615680840 11552529 35 18192424384453176230 12107183 9 18336821975392434048 12293681 4 18343306941959734456 12633257 1 18335977593306583464 12788726 201 17973182891625565135 12892183 10 18125151882521094836 12977781 61 17774460312459054551 13004483 165 18053942033412657735 13135754 10 16879376560723798739 13140716 1 18340203089575454220 13583140 156 17703221948808718416 14178342 30 18262523700905396223 14341114 176 18411141359322549264 14790565 3 18121500150659204569 14844126 61 18339640174145503243 14866123 147 18409165524253576275 15042514 8 18264495147562213339 15131766 46 15794293888378970103 15238133 3 18338244765019685812 15537594 2 17240196613026482618 15927050 60 18339080381061856399 16988056 13 10580322690352435379 17492 89 18193556898657075314 17913733 40 18124056559013733161 19141452 34 18334294262284025228 19301679 30 18047482398320642811 20197701 30 18336548193108266921 20286276 3 18265622155001087816 21033648 144 18338221760863878572 21033648 29 18263629698103445141 21065198 57 18339080496624507544 21133410 171 17331058179325122066 21133410 52 15823812717905643508 21703447 108 18053651761962538928 21859007 373 17897714375947487613 23558518 356 18116439326185032449 23559900 14 18341326786127033936 38695281 34 18192711147088106993 4015057 19 18058717122122699993 4073 2 18336827589373599648 44062 13 18412830213240137346 469060 322 16907749629776406469 5104073 3 18340481283355160136 5309563 4 17402054890643734259 5364581 5 18125989701886796696 5385378 56 17904209131488280577 5486654 36 18114184176460562290 56616090 46 18340492157811491589 5924683 9 18268707375922700143 59554788 248 17274553138473959484 59755656 520 18336539448570826485 6328613 192 18335993016946263036 7226269 152 18131069281965607241 9709674 26 18341055210733410119 9981440 41 17489875899521062711 > 519.86 12.41 4.53 1.08 10.03 2.11 0.14 -4.12 -1.92 -6.6 -1.05 0.16 0.5 0.07 > 1108.353 > 289.2 > 2 5 10 $$$$