8934510 -OEChem-03282413163D 45 48 0 0 0 0 0 0 0999 V2000 1.0786 0.9621 -1.7549 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4070 -0.2789 -0.6993 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9234 1.9323 -1.2649 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6794 -0.2573 0.0387 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2242 -0.1002 -0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5166 -0.8118 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1566 2.1175 -0.6039 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9027 1.1270 0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4651 -2.3032 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0242 0.9519 -1.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7701 -0.3950 0.7352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1002 0.2325 0.7496 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6510 3.4379 -0.6452 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0972 1.5125 0.6979 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4400 -2.9624 -0.6707 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4430 -3.0181 0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1282 -0.3313 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3041 1.3776 1.5047 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8346 3.7936 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5556 2.8288 0.6819 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3895 0.2640 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3922 -4.3565 -0.6573 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3951 -4.4121 0.6925 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5655 1.9730 1.5195 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6081 1.4161 0.7788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3697 -5.0812 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6704 0.3813 -0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6336 -1.1447 1.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6359 2.7019 -1.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0964 4.2170 -1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7008 0.7622 1.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3208 -2.4337 -1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2461 -2.5185 1.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9649 -1.2302 -0.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 1.8213 2.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1864 4.8201 -0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4813 3.0902 1.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4022 -4.8780 -1.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1552 -4.9768 1.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7346 2.8703 2.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5618 1.9297 0.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3332 -6.1666 0.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3615 -0.1851 -1.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0831 0.3690 0.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6154 1.3940 -1.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 21 1 0 0 0 0 2 27 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 29 1 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 10 1 0 0 0 0 5 11 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 13 2 0 0 0 0 8 14 2 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 13 30 1 0 0 0 0 14 20 1 0 0 0 0 14 31 1 0 0 0 0 15 22 1 0 0 0 0 15 32 1 0 0 0 0 16 23 2 0 0 0 0 16 33 1 0 0 0 0 17 21 1 0 0 0 0 17 34 1 0 0 0 0 18 24 2 0 0 0 0 18 35 1 0 0 0 0 19 20 2 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 25 2 0 0 0 0 22 26 2 0 0 0 0 22 38 1 0 0 0 0 23 26 1 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 M END > 8934510 > 0.8 > 1 3 6 8 2 4 7 5 > 42 1 -0.57 10 0.62 11 -0.18 12 0.03 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.28 28 0.15 29 0.37 3 -0.55 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 39 0.15 4 -0.63 40 0.15 41 0.15 42 0.15 5 0.03 6 0.35 7 0.12 8 0.18 9 0.09 > 3.2 > 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 6 12 17 18 21 24 25 rings 6 7 8 13 14 19 20 rings 6 9 15 16 22 23 26 rings 7 3 4 5 6 7 8 10 rings > 27 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 0088546E00000001 > 120.9358 > 40.608 > 10165383 225 18339930298658762256 10411042 1 17905049501336516019 10675989 125 17766284167874540216 107951 10 18343022142641062782 10940486 97 18262528090921389308 1100329 8 18048029964038039987 11014199 57 17976822313192910754 11552529 35 18265323092096123632 11796584 16 18411984634061282418 12160290 23 18049124978038576055 12173636 292 18339630187881913549 12549972 3 17702649073439038944 12553582 1 17617385420711826158 12643181 29 18412267199912350142 12788726 201 18053631897987045775 13004483 165 17978494657578668083 13140716 1 17976538639604518107 133893 2 17401447518001501679 13583140 156 17559108998690561104 13690498 29 18125454239987300422 13757389 114 18336278893847279260 138480 1 17186155367181209939 14178342 30 18264190578177080738 14790565 3 18194124010486450064 14856354 85 16588322574350842648 15042514 8 18264774444589831539 15131766 46 15035604159355901059 151778 21 18192987115326108528 15230672 131 18264775364351630270 15664445 248 16970847359552561460 15927050 60 18341050696950232991 17980427 26 17908694039011251877 1813 80 17684640322553658998 18785283 64 17759518876622687523 21033648 29 18341604880743508760 21120745 212 17975988874662820445 21344244 78 17332525078249225227 21796203 349 16962408577660701266 23559900 14 18197773500322443712 3091708 16 9485700663999409011 3298306 158 18198343940372249558 3729539 64 17837787633853820750 4058900 60 18125450700085325080 44280117 145 18193003828183152084 458136 41 18051128095146092737 508706 21 18342178894964837286 5265222 85 18265068963614089038 5385378 56 17981050713176386409 59755656 520 18410851023469416173 613672 6 17619046765839007098 6371380 46 18198336270029533450 6442390 28 18338795615649027913 6700243 42 17694545741540902182 6703917 75 18268449965547872956 7399639 24 17409071939840622528 7808743 9 18335702767235204800 79837 15 18409733954468988851 9777508 108 18412258467130241090 > 533.95 9.71 6.12 1.19 15.19 7.76 0.01 -7.77 -0.67 -9.23 -0.05 0.56 -0.44 1.04 > 1185.383 > 281 > 2 5 10 $$$$