3345908 -OEChem-04192421183D 40 42 0 0 0 0 0 0 0999 V2000 -8.1305 -0.3089 0.1007 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.5989 2.3162 -1.0096 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5287 1.1234 1.7707 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0126 -1.0629 -1.5734 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2834 -2.0803 0.9575 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0608 -0.2015 -0.1269 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2815 -0.8390 -1.1047 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1366 0.1835 0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2337 0.4638 0.7908 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4454 -0.2258 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2704 0.6308 0.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6287 0.3769 0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0760 -0.6514 -0.9159 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2453 1.2240 -0.5113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3134 -0.7335 0.9033 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1264 0.4460 0.9465 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1768 -0.9224 -1.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6147 -0.9971 0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5466 0.9604 -0.9387 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2312 -0.1503 -0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5201 0.4212 0.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5705 -0.9470 -0.9917 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2422 -0.2753 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7480 3.5393 -0.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6108 -2.2900 0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2068 1.2419 1.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7023 -1.3717 -1.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8420 -1.4005 1.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6540 1.0094 1.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7009 -1.4602 -1.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0325 1.6156 -1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2387 -0.2959 -0.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0297 0.9494 1.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1187 -1.4942 -1.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7945 3.8603 -0.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3956 3.4354 0.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1457 4.3036 -0.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6238 -2.4785 -0.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9913 -3.1940 0.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2765 -1.4686 0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 14 1 0 0 0 0 2 24 1 0 0 0 0 3 9 2 0 0 0 0 4 13 2 0 0 0 0 5 18 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 13 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 3 0 0 0 8 13 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 14 19 1 0 0 0 0 15 18 2 0 0 0 0 15 28 1 0 0 0 0 16 21 1 0 0 0 0 16 29 1 0 0 0 0 17 22 2 0 0 0 0 17 30 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 21 23 2 0 0 0 0 21 33 1 0 0 0 0 22 23 1 0 0 0 0 22 34 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 M END > 3345908 > 0.8 > 1 2 3 > 34 1 -0.11 10 0.12 11 -0.18 12 0.03 13 0.62 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.11 24 0.28 25 0.28 26 0.15 27 0.37 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.57 5 -0.36 6 -0.18 7 -0.43 8 0.03 9 0.62 > 4.4 > 9 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 5 6 7 8 9 13 rings 6 10 16 17 21 22 23 rings 6 12 14 15 18 19 20 rings > 25 > 0 > 0 > 0 > 1 > 0 > 1 > 2 > 00330DF400000001 > 99.5943 > 45.672 > 10 15 15267049351289340114 10299344 5 18411419510105277659 11045977 3 17749115521065317875 11646440 116 15841557392332261011 11719270 70 17775005665788947767 11963148 33 17775279491550691863 12166972 35 18343581841494463256 12236239 1 18343021090263129689 12516196 113 15647052677308467311 12616971 3 18342452673317474703 12730499 353 16805040718257685546 13533116 47 18260547827065445282 13583140 156 18042695072762379163 13673619 4 17603864464753701670 13782708 43 17167860842277923050 13862211 1 17704065209903121727 14251764 18 18202842162832070058 14294032 229 17558575533651477489 14341114 176 18040156223067659189 15131766 46 18047750696459041461 15183329 4 18201445791623197797 15419008 47 16877938339474952293 15788980 27 18408885140161141517 17349148 13 18131355210622391053 17844677 252 18186520990907657213 17980427 23 14691698044862453496 1813 80 18339367349659642550 18681886 176 17846218903668629520 20642791 105 18058449803131623737 21033648 144 18191297376402593237 21033648 29 17023452149254166277 21267235 1 18338798919212172954 21315759 40 18202845461715113075 21344244 78 18339910555443170040 21365058 113 17240771653270521292 21781051 124 17845386590478136415 221357 26 17821726118065591540 22224240 67 13686291375160396437 22956985 138 17628369164148614158 2303208 19 16877670067079671547 23081809 10 18201718500877287541 23522609 53 18198651932524921369 23536379 177 18260547818855234209 23559900 14 17167868598798837952 3004659 81 17988932192722772940 3411729 13 16700877479663588040 345986 75 18189602853523274256 34797466 226 16370730348067999407 4072396 5 17561081401637611679 4073 2 17896324799112275490 46194498 28 17095523990025545942 465052 167 18410296917117505190 5104073 3 17345752027137762715 59755656 215 17203337684274958239 59755656 520 18334009519824334327 > 486.99 18.15 2.06 1.26 18.41 1.35 0 -6.83 -0.92 -4.42 0.16 0.18 -0.03 -1.96 > 1045.005 > 276.1 > 2 5 10 $$$$