3385866 -OEChem-04252413213D 55 57 0 0 0 0 0 0 0999 V2000 3.4930 1.9898 0.2335 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8367 2.8037 -1.4607 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0244 -2.1088 -0.8049 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8211 -2.9031 0.3771 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9449 -0.9113 0.7440 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3461 0.4928 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9049 1.1028 -0.4534 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4629 -0.1588 -0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1895 -0.9797 0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4767 1.1374 0.7138 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9632 -0.1205 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2915 2.0501 0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0280 1.2547 0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6128 -0.5696 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7133 0.4740 0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2580 0.0594 0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7667 0.0465 0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8447 -0.5965 1.3941 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8162 -0.7291 -1.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9162 1.4767 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1958 -1.9438 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0810 -1.1661 0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0576 1.2464 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0076 0.0213 0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6862 -1.1788 0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6629 1.2338 0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4627 1.4192 -0.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5230 0.0084 0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5524 -3.4507 -0.9706 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3434 -0.7652 0.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5284 0.0935 -1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1167 -1.7683 -0.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2661 -1.4672 1.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4155 1.6775 0.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4390 0.8831 1.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2010 2.8376 1.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4841 2.5369 -0.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4902 -0.0762 2.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5546 -1.6489 1.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9404 -0.5619 1.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4406 -0.3058 -2.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9115 -0.6960 -1.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5257 -1.7851 -1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0106 1.4038 0.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6446 2.0965 0.8859 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6222 2.0036 -0.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9235 -0.4077 0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6078 -2.1150 0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5403 2.2163 0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1667 -2.1311 0.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1534 2.1916 0.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5024 1.7684 -0.9342 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6214 -3.4147 -1.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2856 -4.0424 -1.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3488 -3.9017 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 15 1 0 0 0 0 2 27 2 0 0 0 0 3 21 1 0 0 0 0 3 29 1 0 0 0 0 4 21 2 0 0 0 0 5 28 2 0 0 0 0 6 15 1 0 0 0 0 6 27 1 0 0 0 0 6 47 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 7 52 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 14 15 2 0 0 0 0 14 21 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 22 25 1 0 0 0 0 22 48 1 0 0 0 0 23 26 2 0 0 0 0 23 49 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 24 28 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 M END > 3385866 > 1 > 1 22 29 21 16 26 5 11 9 4 20 13 28 23 27 2 6 17 12 24 19 3 14 18 8 10 25 15 7 > 30 1 -0.08 11 -0.18 12 0.18 13 -0.14 14 -0.09 15 0.1 16 0.14 17 -0.14 2 -0.38 21 0.81 22 -0.15 23 -0.15 24 0.09 25 -0.15 26 -0.15 27 0.5 28 0.54 29 0.28 3 -0.43 4 -0.57 47 0.37 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.37 6 -0.49 7 -0.49 9 0.18 > 8.8 > 9 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 4 16 18 19 20 hydrophobe 5 1 11 13 14 15 rings 6 17 22 23 24 25 26 rings 6 8 9 10 11 12 13 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 11 > 0033AA0A00000001 > 94.6351 > 45.763 > 10050765 1 18124878949685605777 10165383 225 18342736352245716056 10299344 5 18060137648158605731 10411042 1 17980483352998933718 10835480 77 18338794516839072237 10906281 52 18041580099621966292 11315181 36 17846500344839392697 11719270 70 18342736313084711890 12166972 35 18411139156199973185 12516196 113 18411418414588105672 12838862 33 18339908390256840914 13073987 5 18339364063524617569 13383665 225 17969240957761949644 13402501 40 18334857221333744256 13533116 47 18273214179711302523 1361 2 18410856555377074954 13685833 64 18260831501123648033 14117953 113 18408890642103919132 14170010 4 18408041831384865020 14251764 18 18412545422675443553 14251764 46 18334575754862819088 14394314 77 18272373058223451185 1454969 45 18409731785610555836 14856354 85 14273741768407279531 14933364 13 18410012130826517417 15183329 4 18410009927608255241 15419008 47 17385995187659409045 15439362 3 15721101594241927972 15461852 350 17632855361237679621 15849732 13 18408885152708661045 16120349 18 18412258475699674029 16992610 120 18265345070589100668 18365409 1 18129377283804878831 18608769 82 18336830896324792667 20465049 17 10664102250999642212 20771845 140 16415192335834290566 20771845 171 17749119864380170950 21033648 29 18129088095620181680 21267235 1 18260834795205457828 21298829 104 18413393120708232825 22224240 67 18272928349774955438 23559900 14 18338793545965590385 255183 451 17914060798739163862 3004659 81 18186518812837095952 3178227 256 18411416233393254168 335352 9 18261111902115649468 3383291 50 17749117725074767827 34797466 226 17703798006664736516 3633792 109 18271810081919581057 4073 2 18187369877765601467 4093350 32 17418097594490414054 4325135 7 18342455945787375671 4340502 62 18202282516008972036 59755656 215 18334295357521869035 6081469 158 17167857535722784246 99344 41 18412544306542914567 9962374 69 18262797501577226543 > 576.94 24.33 2.75 0.93 21.38 1.17 -0.11 -2.31 4 -3.03 -0.8 0.54 -0.06 0.57 > 1202.602 > 331.7 > 2 5 10 $$$$