5321010 -OEChem-09272321073D 54 58 0 1 0 0 0 0 0999 V2000 -0.2893 -0.4321 -2.0895 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9817 -2.3194 -1.5331 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4956 -2.6167 0.8318 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0824 -0.5142 -1.9232 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6412 3.2256 -0.3036 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9024 -1.8123 1.5281 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1030 0.8201 -0.1046 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2458 -0.2227 -0.2446 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3932 0.9085 0.4358 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6714 -0.5394 0.4520 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3047 -1.1814 -1.0064 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8915 -1.7085 -0.1885 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3658 0.4238 -1.1253 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2343 -0.7269 0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9536 2.0196 0.3918 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9929 0.7391 -1.6468 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0581 2.3050 0.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2806 1.0785 -0.0789 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1388 -0.8386 0.8348 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5826 2.3037 0.5305 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 0.5448 1.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4614 1.8080 0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3805 -0.0184 0.9515 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6121 -1.9091 1.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8585 -1.0367 -0.9363 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3853 -0.3003 1.7818 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3526 0.7081 1.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4194 -0.5347 1.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5266 -2.2849 -0.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9685 1.1608 -1.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7154 2.2001 1.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9670 0.7419 -2.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4599 1.6019 -2.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6134 2.9928 1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8578 2.7399 -0.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2689 1.3267 -0.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9849 3.2114 0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8092 2.3925 1.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6471 0.6447 2.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9904 0.4626 0.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7813 1.7945 -0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9736 2.6733 0.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6968 -1.9497 1.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3219 -2.8725 0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1454 -1.8151 2.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6798 -0.2561 -1.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5041 -1.9818 -1.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9481 -1.1325 -0.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3382 -3.0323 -1.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2886 -2.9816 1.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3793 -1.2484 -1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9704 3.1463 -1.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2772 0.3169 1.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3448 -1.1448 2.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 16 1 0 0 0 0 2 11 1 0 0 0 0 2 49 1 0 0 0 0 3 12 1 0 0 0 0 3 50 1 0 0 0 0 4 13 1 0 0 0 0 4 51 1 0 0 0 0 5 15 1 0 0 0 0 5 52 1 0 0 0 0 6 19 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 19 1 0 0 0 0 9 17 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 12 29 1 0 0 0 0 13 18 1 0 0 0 0 13 30 1 0 0 0 0 14 21 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 22 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 20 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 20 1 0 0 0 0 18 23 1 0 0 0 0 18 36 1 0 0 0 0 19 23 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 26 2 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 M END > 5321010 > 0.6 > 1 > 22 1 -0.56 11 0.56 12 0.28 13 0.28 15 0.28 16 0.28 18 0.14 19 0.49 2 -0.68 23 -0.12 26 -0.3 3 -0.68 4 -0.68 49 0.4 5 -0.68 50 0.4 51 0.4 52 0.4 53 0.15 54 0.15 6 -0.57 8 0.06 > 2 > 14 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 3 14 24 25 hydrophobe 6 7 10 14 15 21 22 rings 8 1 7 8 9 10 11 12 16 rings 8 8 9 13 17 18 19 20 23 rings > 26 > 9 > 0 > 0 > 0 > 0 > 1 > 1 > 0051313200000001 > 122.3003 > 71.138 > 10759866 29 18114189665650533212 10863032 1 18260548909281133369 10948715 1 18200316657452837888 10967382 1 18194965372952055705 1100329 8 14235728789763289528 11132069 177 18131353011910397881 11578080 2 17241599533480486429 12011746 2 18410858797518282613 12553582 1 18336557061873017377 12633257 1 18409454656908900217 12892183 10 18189334726492490547 13140716 1 18195526128055622907 13224815 77 18272932730509858549 13583140 156 18041264573732764493 14178342 30 18200036110020628913 14223421 5 18409733941304252027 14289901 80 17775292676893619019 14787075 74 17467646230711922327 15209289 33 18113890577134092682 15309172 13 17917997208514564735 16752209 62 18410011022445087783 16945 1 18340210777213239423 17349148 13 18261390091996526391 1813 80 17024307428041434586 18186145 218 14764358144958883147 18981168 100 17632291216423214213 20691752 17 18339377309177144207 20905425 154 17983022154192732612 21033648 29 17559933494898548368 21756936 100 18270111452851761800 22182313 1 17988365849950766980 2334 1 17691407829243180415 23419403 2 17899391359065501501 23559900 14 18197512735213888998 2748010 2 18057331582403986836 296302 2 16732989759901959991 3286 77 18114174272271167968 34934 24 18051968413913461960 392239 28 17900829562733708440 5104073 3 18410011069579368481 7097593 13 17897999140620609898 > 499.85 6.71 2.7 1.6 0.42 0.79 0.42 -0.07 -2.38 0.87 -0.27 -0.62 -0.62 0.11 > 1106.602 > 258 > 2 5 10 $$$$