1184632 -OEChem-03282412133D 40 42 0 0 0 0 0 0 0999 V2000 7.3462 1.7711 0.4414 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0295 1.5258 -0.7381 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2564 0.0161 0.0143 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3252 -0.5613 0.0857 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2723 -1.7804 -0.0666 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1254 0.3100 0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4700 -0.7595 -0.7375 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1981 1.5108 0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1019 -1.1654 -0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8344 1.0999 0.8218 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8636 -0.1286 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2650 -1.3233 0.4756 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0221 0.9175 -0.3945 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8777 -1.4666 0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6347 0.7742 -0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0624 -0.4180 0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2488 0.3984 -0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6696 -0.0124 -0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6394 0.9404 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0017 -1.3386 -0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9586 0.5246 0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2202 -0.8348 0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0739 0.6233 -0.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3558 -0.1022 1.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1199 -1.6395 -0.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3538 -0.3749 -1.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0672 1.9861 -0.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6546 2.2561 0.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2274 -1.7031 0.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6428 -1.8532 -0.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1914 1.9873 0.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9348 0.7608 1.8606 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8674 -2.1567 0.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4478 1.8507 -0.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4451 -2.4001 0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0866 1.6358 -0.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6508 -1.4430 0.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3930 1.9975 0.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2951 -2.1380 -0.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2284 -1.2246 0.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 17 2 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 4 37 1 0 0 0 0 5 20 2 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 15 2 0 0 0 0 13 34 1 0 0 0 0 14 16 2 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 22 2 0 0 0 0 22 40 1 0 0 0 0 M END > 1184632 > 0.8 > 1 10 4 9 7 12 6 2 11 8 3 5 13 > 27 1 -0.11 10 0.37 11 0.1 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.12 17 0.54 18 0.09 19 -0.15 2 -0.57 20 0.16 21 0.11 22 0.16 3 -0.84 33 0.15 34 0.15 35 0.15 36 0.15 37 0.37 38 0.15 39 0.15 4 -0.55 40 0.15 5 -0.62 9 0.37 > 5.2 > 8 1 1 hydrophobe 1 2 acceptor 1 3 cation 1 4 donor 1 5 acceptor 6 11 12 13 14 15 16 rings 6 3 6 7 8 9 10 rings 6 5 18 19 20 21 22 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0012137800000001 > 73.1328 > 40.596 > 10 15 17821727265280938184 10595046 47 18273496749593567075 10835480 77 18336826506709849776 11315181 36 18131351921737797617 11524674 6 16271923827103103847 11719270 70 17418093183227088326 12091667 2 18272652359835524107 12166972 35 18342177782062093721 12236239 1 18343582932220561407 12516196 113 18413670218897036360 12616971 3 15792017821921433550 13167372 99 18342178821401682336 13533116 47 18201438039444741706 14170010 4 18334013908816245676 14251732 16 18343581871516496690 14251764 18 18410011052741986868 14849402 71 18271810180377677985 14933364 13 18343021090310771233 15183329 4 18408605837900000930 15461852 350 17846499283085548479 15716309 27 18201998824428378983 16120349 18 18338230565841987148 17093844 174 18040151830102046921 19141452 34 18335140920718827718 19489759 90 17775287149639812051 20157964 124 18343866611122201878 20281389 69 18334012778633328088 21130935 74 18412263921976792002 21150785 3 16630526258277114361 21236236 1 18337108969719111493 21267235 1 18334581201034285670 220451 1 15195566796994011189 22224240 67 18409162247404025554 23402539 116 18342454838039007493 23536379 177 18273496754120681899 23559900 14 18339356482648806017 300161 21 18272932743600475690 3004659 81 18260551108947940966 335352 9 18261114083948616343 34797466 226 17560807658556926300 3545911 37 18408604773423149772 397830 11 15503522497795640861 4073 2 18187650258079688930 4340502 62 15285357314970866514 4463277 17 18410573976651323761 5104073 3 18334016120565979330 59755656 215 17822572720190915915 59755656 520 17821727248074877515 9996256 80 18412261714326002685 > 437.88 21.19 1.7 0.75 1.57 0 -0.01 -4.54 -1.16 0.99 -0.11 -0.22 -0.06 -0.15 > 923.113 > 249.8 > 2 5 10 $$$$