44263687 -OEChem-05042417403D 54 57 0 1 0 0 0 0 0999 V2000 -4.4187 -0.6852 -1.9005 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5827 -2.0861 -0.2407 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4202 0.6249 -0.7985 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0513 -0.5169 0.7355 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9888 0.7174 0.8836 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4699 -0.0979 0.6644 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4739 0.2768 1.0626 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9990 -0.8232 0.1090 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6764 0.9617 -0.4551 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5374 -1.3830 -0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9546 -1.9003 -0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7069 1.7733 -0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4940 1.4107 0.8782 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7656 2.1785 -0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4399 -0.0103 -1.1259 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3975 -1.3043 0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9873 1.3092 -0.5685 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1452 1.3877 -0.5966 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8766 0.4491 2.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2180 -1.5500 0.7378 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8735 -0.9215 0.1889 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0621 0.1893 -0.8459 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1702 -1.1315 1.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7433 1.2131 1.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5471 -0.0902 2.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3995 0.4991 -1.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0956 -2.2677 -0.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4857 -0.8360 -1.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2715 -2.4778 -1.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9063 -2.6181 0.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2878 2.6827 -0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0002 1.4090 -1.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1046 2.4024 1.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3444 1.2496 1.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9008 2.8693 -1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0379 2.7397 0.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5966 0.1858 -1.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0958 -1.7875 -0.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2974 -2.0772 1.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0813 1.3557 -0.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6121 2.1498 -1.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2508 2.0922 -1.4322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4831 1.9452 0.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2952 1.3230 2.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9256 0.7523 2.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7300 -0.3192 2.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0652 -0.8785 0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9512 -1.9944 1.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5708 -2.3620 0.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3180 -0.6288 1.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8914 -0.2126 -1.8522 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6914 -0.0840 -2.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4638 -2.7695 0.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5284 1.3200 -1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 52 1 0 0 0 0 2 21 1 0 0 0 0 2 53 1 0 0 0 0 3 22 1 0 0 0 0 3 54 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 24 1 0 0 0 0 6 9 1 0 0 0 0 6 16 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 25 1 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 8 20 1 0 0 0 0 9 14 1 0 0 0 0 9 18 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 17 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 16 21 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 22 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 M END > 44263687 > 0.6 > 1 7 2 3 6 5 4 > 9 1 -0.68 15 0.28 2 -0.68 21 0.28 22 0.28 3 -0.68 52 0.4 53 0.4 54 0.4 > 2.2 > 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 5 7 8 13 15 17 rings 6 4 5 6 9 12 14 rings 6 4 5 7 8 10 11 rings 6 6 9 16 18 21 22 rings > 22 > 6 > 3 > 0 > 0 > 0 > 1 > 1 > 02A3690700000001 > 84.0663 > 50.939 > 10062212 137 18272653420175559531 10498660 4 16515952740363825295 10863032 1 18409169934646509448 11578080 2 18057582340118326288 12236239 1 18342742888500008409 12553582 1 18411139147097621072 12788726 201 17773327750472405312 13224815 77 18341610442625020537 14790565 3 18048887294723235633 14993402 34 18410291423648351845 15196674 1 18408609145256790858 15209294 21 11097854068987012159 15238133 3 16952504950032601205 15536298 74 18341051908251712496 15788980 27 17418097611126768924 16752209 62 18264474131627941785 16945 1 18270110365950177313 17349148 13 17989208148344553623 17804303 29 18060140933423582563 18186145 218 17385723590711059785 19862831 5 17603585209990096680 200 152 18342457036513656068 20645477 70 18261117348709583306 20775438 99 16762492032594226607 20871999 31 18335138708831450835 21267235 1 18337968868809580546 221357 26 18333726944823624277 221490 88 18117569641191810954 22393880 68 17821999943605093599 231179 274 16805319998548415804 23402539 116 18412548691266797252 23402655 69 18260552208190692892 23493267 7 18114179726974664075 23559900 14 17917984010122580944 296302 2 15719389538187617432 3286 77 17489574658788286368 335352 9 18265054634854005501 34934 24 18187083936281274416 350125 39 18410582807789769915 4280585 95 17621608207494734550 46194498 28 17458911573081394935 465052 167 18123485018941564051 474 4 17386579105864221036 5104073 3 18409452475059882144 5281201 14 17894355496593431798 633830 44 16950572077394596764 7364860 26 18198904910366774920 74978 22 18338231678011124249 90525 40 18343025497295318135 9981440 41 17182506629445190992 > 435.14 9.33 2.04 1.31 3.47 0.01 -0.17 1.53 2.53 -0.05 0.15 -0.47 -0.08 -0.34 > 922.385 > 240.7 > 2 5 10 $$$$