7313126 -OEChem-04182407143D 42 44 0 0 0 0 0 0 0999 V2000 -4.7107 4.7458 -0.0538 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.1060 0.1750 0.3155 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0925 -1.8716 -0.2822 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3916 -4.5189 -0.0053 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0339 -0.7525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1880 1.8061 0.0275 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2203 -3.1267 -0.0124 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0402 -2.1608 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2859 -1.2499 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6245 -0.7940 0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2940 -2.2939 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6681 0.5507 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2170 0.7830 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8733 -1.8952 -0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8634 -3.3862 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7446 -0.6932 -1.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8075 -0.7747 1.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7053 0.3181 -1.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7681 0.2367 1.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9830 1.6397 -0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9520 0.6914 0.4966 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1178 1.9454 -1.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2594 2.7400 1.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5938 2.8938 -0.5459 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5627 1.9454 0.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8836 3.0467 -0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7364 -3.2876 -0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3543 -1.0416 -2.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4709 -1.1912 2.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0242 0.7305 -2.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1547 0.5680 2.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8236 -3.9442 -0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0161 1.5670 -1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4947 -0.1041 0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9936 2.5348 -0.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4924 0.9714 -1.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6445 2.4575 -1.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7788 2.2916 1.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2614 3.0637 1.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8094 3.6450 0.8522 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0586 3.7387 -0.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5607 2.0523 0.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 10 2 0 0 0 0 3 14 2 0 0 0 0 4 15 2 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 6 13 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 11 27 1 0 0 0 0 12 20 2 0 0 0 0 12 21 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 16 18 1 0 0 0 0 16 28 1 0 0 0 0 17 19 2 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 24 1 0 0 0 0 20 33 1 0 0 0 0 21 25 2 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 26 2 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 M END > 7313126 > 0.8 > 1 > 36 1 -0.11 10 0.62 11 -0.18 12 0.12 13 0.1 14 0.69 15 0.62 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.37 23 0.37 24 -0.15 25 -0.15 26 0.11 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.37 33 0.15 34 0.15 4 -0.57 41 0.15 42 0.15 5 -0.24 6 -0.84 7 -0.49 8 0.03 9 0.03 > 3.4 > 9 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 cation 1 7 donor 6 12 20 21 24 25 26 rings 6 5 7 8 10 14 15 rings 6 9 13 16 17 18 19 rings > 26 > 0 > 0 > 1 > 0 > 0 > 1 > 3 > 006F96E600000001 > 111.3363 > 45.671 > 10319926 262 18341036524416966792 10411042 1 17617943972613812159 10498660 4 18343024389199193016 10615611 76 17459485509962203132 10670039 82 18336267946476710412 10675989 125 17981322287763337272 10871710 139 18411696625822090887 10937287 8 18338797801913650789 11059048 146 17840319817168888752 11059845 2 18194090016400324744 11135609 187 18263629707357778109 12107183 9 18190728757878350802 12173636 292 18410009918828650511 12390115 104 18270975599501129161 12788726 201 18264481952753143939 13140716 1 18191303784441291243 138480 1 17257652214568316391 13944108 23 17617666449460421980 13965767 371 17896877660429988004 14251764 75 18269562637113790881 14468879 13 18189346688424757553 14739800 52 18194945552432281464 14790565 3 18196374710958033849 14848178 96 18125720089245519777 15961568 22 17259894643048335152 16087824 20 18339922740925219391 16988056 13 16967720867984643085 19427546 62 18048878499146470025 20101258 96 17831870418169892307 20715895 44 18122617249988394113 21033650 10 18117296924581746998 21133410 127 17824550660633369620 21756936 100 18342448288440786428 21796203 349 17323270433244451371 23227448 37 18412263956082958917 23557571 272 18200323246249083780 23559900 14 18129381506348326798 283562 15 18410007776146689851 350125 39 18411982503198087833 376196 1 18339923693178408927 508706 21 18198615726034544136 5104073 3 18187647959707183248 6036956 94 17972603465967269693 633830 44 18127686037415504229 6700243 42 17334540405927484238 7064713 232 18334295340358123356 7808743 9 18409450327813973864 9849439 229 18338510833700655721 9981440 41 18335139765478075195 > 508.46 11.97 5.46 0.99 6.08 0.64 -0.02 -15.93 0 -4.61 0.07 1.15 -0.35 0.14 > 1093.301 > 286.7 > 2 5 10 $$$$