73776667 -OEChem-04242407593D 47 50 0 1 0 0 0 0 0999 V2000 3.5961 -0.4273 1.6058 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5458 0.5368 -0.3486 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6321 -1.3347 -0.0841 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8812 1.8764 1.5584 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0278 -2.3769 -0.5176 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1894 -3.1737 -0.9330 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3924 -2.6592 -0.6832 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1352 -0.3174 -0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2168 0.0542 0.7172 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2994 -0.2133 0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2734 -1.5895 -0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7584 0.5477 0.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7917 -1.3397 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9905 -1.0910 0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2729 0.8259 1.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6208 -0.7076 -0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9307 0.4590 -1.5476 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6142 1.3613 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2591 -2.2686 -0.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5225 0.0234 2.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2878 -1.4255 -0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4117 1.4951 -1.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1765 2.4102 0.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5150 -0.6626 0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7715 2.6778 -2.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5363 3.5928 0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3338 3.7266 -1.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4385 -2.1494 -1.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5991 -2.2493 0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0445 0.0624 1.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2845 1.5091 0.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2640 0.1796 -0.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8276 -1.2586 0.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9188 -1.3449 -0.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5498 1.3632 -1.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2122 -0.1545 -2.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8920 0.7709 -1.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2444 -0.9436 2.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5823 0.1786 2.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0273 0.7882 2.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0271 -4.0707 -1.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2673 -3.0620 -0.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0253 0.6918 -1.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3522 2.3551 1.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6137 2.7821 -3.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9738 4.4100 0.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6139 4.6475 -1.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 24 1 0 0 0 0 3 24 1 0 0 0 0 4 15 2 0 0 0 0 5 13 1 0 0 0 0 5 19 2 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 6 41 1 0 0 0 0 7 21 1 0 0 0 0 7 42 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 18 1 0 0 0 0 9 20 1 0 0 0 0 10 13 2 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 15 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 14 19 1 0 0 0 0 14 21 2 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 22 43 1 0 0 0 0 23 26 2 0 0 0 0 23 44 1 0 0 0 0 25 27 2 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 M END > 73776667 > 0.8 > 1 > 30 1 -0.34 10 -0.12 11 0.14 12 0.06 13 0.03 14 -0.12 15 0.49 18 -0.14 19 0.49 2 -0.34 21 -0.04 22 -0.15 23 -0.15 24 1.16 25 -0.15 26 -0.15 27 -0.15 3 -0.34 4 -0.57 41 0.4 42 0.4 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.62 6 -0.45 7 -0.5 9 0.42 > 3.2 > 9 1 4 acceptor 1 6 donor 1 7 donor 3 5 6 19 cation 3 8 16 17 hydrophobe 5 6 7 14 19 21 rings 6 18 22 23 25 26 27 rings 6 5 9 10 13 14 19 rings 6 8 10 11 12 13 15 rings > 27 > 1 > 0 > 0 > 0 > 0 > 1 > 34 > 0465BE1B00000001 > 89.0425 > 47.521 > 10863032 1 18123472949486706989 10930396 42 18117528861563811792 1100329 8 18269554004081429690 11370993 70 18053939838256821992 11578080 2 17483928533409680560 11640471 11 17176295449409636005 12035759 4 18268450077248151868 12403259 226 17981887441525156018 12422481 6 17975378569080852608 12788726 201 17896876557008651410 13132413 78 18129949961937650889 13134695 92 18040994055180917244 13140716 1 18196935680725322843 13149001 5 17677353699712904314 133893 2 17824571709845436705 13583140 156 17676770954698567747 13681431 1 18261692392805470620 14170010 4 18413102854070344359 14181834 199 18335144240522643829 14347332 77 18047476630611898702 14955137 171 18051450380875377840 15463212 79 16963797286495241628 1601671 61 18410292506111933878 16945 1 18272374173996848826 17349148 13 18413666916014360483 17357779 13 18264755580797932397 17492 54 18188506760430957260 17980427 23 18131636672809502657 1813 80 18261957357917040562 18769570 83 17386840604446936645 18785283 64 18262248840615865791 20600515 1 18271814505809891678 20691752 17 18118419344631864682 20739085 24 17910706205419883595 21304253 335 17988088773083844897 21330990 113 18270679745438057186 22149856 69 18199191879709528691 23419403 2 17626910180736713816 23558518 356 17901940073915894139 23559900 14 18271801379925390865 25222932 49 14971170974123063629 2748010 2 18052546473593277707 3380486 145 18048892796433618545 350125 39 18121508109386584711 352729 6 18199476647770594547 4409770 3 17682377183751434438 46194498 28 18260260876601492693 5845 1 17972615293926679556 6443956 14 18411420591941222612 7364860 26 18339643455199440545 7495541 125 17822299019579583003 81228 2 17756162089213825440 9981440 41 17399516122411111536 > 513.01 7.15 3.79 1.53 6.18 1.71 -0.19 -1.87 0.22 -3.41 1.53 -0.04 0.73 -0.5 > 1138.308 > 276.6 > 2 5 10 $$$$