57398407 -OEChem-04182403413D 56 60 0 0 0 0 0 0 0999 V2000 -7.2453 -0.4444 -0.3717 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.3280 -0.0487 -0.1764 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 1.1087 -0.6511 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1550 -0.8081 -0.1290 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5695 -0.5391 0.0470 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6339 -2.3661 0.3814 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6833 1.9529 -0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5129 3.1181 -1.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9124 2.4498 1.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6373 4.1488 -1.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0360 3.4823 1.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8207 4.6402 0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9275 -0.2116 -0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0129 -1.1874 0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9233 -2.1216 0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4091 -1.0216 0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4013 -1.3707 -0.8296 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1140 0.7923 0.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1801 -0.6998 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4256 -0.2741 -0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0637 -0.5986 1.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1402 -1.2838 -1.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8378 -1.3815 -0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5655 0.6656 0.7963 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4492 -0.4377 1.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5256 -1.1228 -1.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0668 -2.9462 0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5032 -1.0553 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3007 -2.4395 0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2621 1.4173 -0.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4412 3.6203 -1.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4575 2.7452 -2.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1332 1.6163 1.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0151 2.9102 1.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5783 3.7227 -1.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 5.0012 -1.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0921 3.8680 2.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9997 3.0025 1.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9352 5.2111 0.6283 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6742 5.3257 0.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6067 1.6074 -0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3824 -0.9557 -1.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0342 -2.4033 -0.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5467 1.3055 1.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0586 1.4038 -0.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5059 0.7619 -0.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9156 -1.9027 0.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4838 -1.9037 -1.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0098 1.6597 0.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6414 0.1568 1.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5099 -0.3969 2.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6442 -1.6113 -2.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9424 -0.1208 2.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0613 -1.3224 -2.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -3.9767 0.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1697 -3.0708 0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 3 7 1 0 0 0 0 3 13 1 0 0 0 0 3 41 1 0 0 0 0 4 13 1 0 0 0 0 4 15 1 0 0 0 0 4 20 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 14 1 0 0 0 0 6 15 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 14 2 0 0 0 0 14 16 1 0 0 0 0 15 27 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 24 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 25 2 0 0 0 0 19 26 1 0 0 0 0 20 28 2 0 0 0 0 20 46 1 0 0 0 0 21 25 1 0 0 0 0 21 51 1 0 0 0 0 22 26 2 0 0 0 0 22 52 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 27 29 2 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 29 56 1 0 0 0 0 M END > 57398407 > 0.8 > 1 8 29 39 18 30 13 34 16 27 2 10 38 17 15 14 35 36 23 24 31 32 21 22 20 9 19 25 11 12 7 4 26 28 37 5 3 6 33 > 32 1 -0.11 13 -0.07 14 0.17 15 0.14 16 0.05 17 0.37 18 0.37 19 0.1 2 -0.56 20 -0.18 21 -0.15 22 -0.15 23 0.28 24 0.28 25 -0.15 26 -0.15 27 -0.11 28 0.11 29 -0.15 3 -0.85 4 0.33 41 0.4 46 0.15 5 -0.84 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.57 7 0.37 > 6.4 > 11 1 1 hydrophobe 1 2 acceptor 1 3 cation 1 3 donor 1 5 cation 3 4 6 15 cation 5 4 6 13 14 15 rings 6 16 19 21 22 25 26 rings 6 2 5 17 18 23 24 rings 6 4 15 20 27 28 29 rings 6 7 8 9 10 11 12 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 036BD48700000001 > 81.7444 > 55.938 > 10050765 1 18123190104690326630 10411042 1 18337956821948671547 10930396 42 18196064820571859586 10940486 97 17914614110216013855 11101153 10 18336274543662891844 11578080 2 13684647567112808979 11646440 116 18335993042594188795 12107698 1 18408321099491826756 12166972 35 17458345286175657590 12236239 1 17312819398527166306 12516196 113 18410855507805890407 12741549 16 17418091014072912187 12788726 201 18261387811057604339 13383665 225 18266765535730846172 13782708 43 17917996057886005222 140371 6 18336841839500321671 14068700 675 18187082888277365732 14068700 686 18342746169976835854 14118638 360 18336265657607346298 14347332 77 18336821992736443818 14713325 29 18270966726415076696 14955137 171 18268431424521644179 15131766 46 15695718264460449776 15198563 99 18337107869864911485 15276724 80 18340769247494444512 15419008 47 18201716276158536592 15775530 1 17697889064037776231 15849732 13 18060135479611981223 16087824 20 18337108948840575413 16090146 7 17023482884304082010 16994733 274 14851871535789547693 17980427 23 17560255699408614729 18336668 15 18186806889985642869 18681886 176 18269264824688017539 20238998 120 18341049700791886393 20600515 1 18339658835683075615 20642791 13 18271252616839882637 21033648 29 17703498978964354795 21236236 1 18271246023727551080 21285901 2 18059581248051800103 21304253 13 18341614849979202617 21304303 172 18343025480637766361 21927370 108 18262537960312746915 221357 26 18343863321250930944 2297311 6 18410578396410399030 23402539 116 18410853295475876478 23557571 272 18412547587159424526 23559900 14 18337386157743363427 23845131 108 17689725164690497057 249057 25 17895203178068701318 249057 3 18341045324937539303 283562 15 18337108956585906555 335352 9 18335697265925138623 3418910 222 18189346822144548916 4058900 60 17407120954651200697 437815 12 18201435913277252523 469060 322 18260839163113436161 5104073 3 18269265782660442578 5969126 39 18342733009769097365 7226269 152 18334292050877144483 7399639 24 18201716267457766734 7808743 9 18193838133342802200 9962374 69 18053100916188111871 > 576.96 15.7 4.47 1.11 15.34 6.76 0.04 -9.35 -0.62 -5.44 0.04 0.25 0.47 0.83 > 1239.404 > 326 > 2 5 10 $$$$