4329428 -OEChem-05042420093D 42 44 0 0 0 0 0 0 0999 V2000 8.4559 0.1205 0.2318 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.8283 -1.9037 0.9220 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1075 0.9427 1.6399 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2962 0.1206 -0.7344 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3938 0.1258 -0.1600 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6258 1.1127 -0.7566 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1554 -0.4046 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2809 0.8713 -0.6794 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5430 -0.8725 0.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7721 0.1249 -0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9283 -1.1208 0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3109 -0.7995 0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0602 -0.0741 0.9727 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4432 -0.9326 0.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5207 1.1810 -0.6085 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9179 -1.2098 -1.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3959 0.2363 0.7178 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9927 -0.1764 -0.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7110 1.6491 -1.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2537 -0.8996 -1.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8353 -0.9340 0.6487 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9127 1.1795 -0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5700 0.1220 0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0880 2.3641 1.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2750 -0.8229 -0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0107 1.9663 -1.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8001 -2.0710 0.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6043 0.2517 1.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9588 -1.7894 1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0528 2.0241 -1.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3565 -1.7743 -1.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4687 2.5896 -1.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7642 1.4327 -1.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7118 -1.2233 -2.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3337 -1.7649 1.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4709 2.0097 -0.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5079 2.6777 0.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0667 2.7435 1.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7014 2.7822 2.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2368 -0.9484 0.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1226 -1.7869 -0.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2625 -0.4412 -0.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 9 2 0 0 0 0 3 17 1 0 0 0 0 3 24 1 0 0 0 0 4 18 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 3 0 0 0 8 19 2 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 28 1 0 0 0 0 14 21 1 0 0 0 0 14 29 1 0 0 0 0 15 22 2 0 0 0 0 15 30 1 0 0 0 0 16 20 2 0 0 0 0 16 31 1 0 0 0 0 17 18 2 0 0 0 0 18 20 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 23 2 0 0 0 0 21 35 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > 4329428 > 0.8 > 1 2 3 > 36 1 -0.11 10 0.12 11 -0.18 12 0.03 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 0.08 19 -0.3 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.11 24 0.28 25 0.28 26 0.4 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.36 5 -0.16 6 -0.52 7 0.01 8 0.1 9 0.62 > 4 > 8 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 5 5 6 7 8 9 rings 6 10 14 15 21 22 23 rings 6 12 13 16 17 18 20 rings > 25 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 00420FD400000001 > 112.9107 > 40.601 > 10 15 16081370791034102268 10299344 5 18342175570786399534 10670039 82 18060136518635351137 10906281 52 18261972798841583806 11089746 13 18272932734546447608 11315181 36 18272369806246950859 12166972 35 18336545027675737037 12236239 1 18413387636108686391 12516196 113 18408318908372963556 13533116 47 18341047433597553146 14251764 18 18411420621995034828 14251764 46 18187362138471663495 14840074 17 18260829306342593118 14933364 13 14851605492809809014 15183329 4 18335137596682789006 15419008 47 16081363064504099388 1577012 14 18272091556600853747 19489759 90 17060339634620521831 21033648 29 17096069389967142133 21150785 3 18130786784664964207 21236236 1 18187922837662164845 21267235 1 17967816021262887426 21623969 137 17603308141544661770 21792961 116 16298656214685910166 22224240 67 18410852179501427458 23402539 116 17846779611184820708 23522609 53 18265076724404526756 23536379 177 17703792513881710086 23559900 14 16128366116807308715 23569914 2 16482139360407161640 23569917 315 18409736174572591483 23569943 247 18120656825510590210 335352 9 18113899394844382366 34797466 226 16558755662797151264 350125 39 18186801379616416012 397830 11 15141541275414678700 4073 2 17095811031016095530 4325135 7 18411979166024141270 4340502 62 14851598887255479640 5104073 3 17969221308433574632 59755656 215 17967249768184664618 59755656 520 17749102331733110691 6327066 14 18056482739045400937 6328613 192 18411984693267762536 > 492.86 20.73 1.59 1.2 13.89 0.5 0.08 1.47 1.6 -0.99 0.23 -1.34 0.24 -2.13 > 1053.737 > 280.7 > 2 5 10 $$$$