22333435 -OEChem-05132404163D 38 39 0 0 0 0 0 0 0999 V2000 0.0394 2.1756 -0.0749 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7317 0.9346 -0.5590 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1526 -1.7368 -0.0095 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1021 -2.7568 -0.1163 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5766 3.2643 0.0522 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3439 0.9141 0.0221 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4246 1.9269 0.1262 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6611 -0.3395 0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3225 -1.0427 -0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1798 -0.0845 -0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4012 1.2758 -0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7469 1.9122 -0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8238 -1.1738 -0.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8595 -0.1789 1.6342 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2102 -0.3911 -0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9868 0.7474 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7760 -1.7167 -0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0516 2.1319 0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7810 -3.0236 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2818 -2.8384 0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1770 -1.8990 0.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3547 -1.4227 -1.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7893 2.7180 -0.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0119 2.3318 0.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8417 -2.1801 -0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7553 -1.2640 -1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7847 -0.6891 -0.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0307 0.3581 2.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9447 -1.1521 2.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7662 0.3991 1.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9006 0.0648 0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4340 -3.5868 0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5177 -3.5679 -0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6398 -2.2588 -0.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5575 -2.2775 0.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7953 -3.8038 0.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0706 2.7083 0.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8241 0.9945 0.1371 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 8 1 0 0 0 0 2 12 1 0 0 0 0 3 17 1 0 0 0 0 3 19 1 0 0 0 0 4 17 2 0 0 0 0 5 18 2 0 0 0 0 6 16 1 0 0 0 0 6 18 1 0 0 0 0 6 31 1 0 0 0 0 7 18 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 19 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 20 35 1 0 0 0 0 20 36 1 0 0 0 0 M END > 22333435 > 0.8 > 1 9 17 14 32 26 25 34 28 5 18 42 4 37 40 21 7 12 33 24 20 3 16 29 2 10 35 11 30 13 38 39 36 8 27 22 19 23 31 41 15 6 > 20 1 -0.08 10 -0.18 11 -0.14 12 0.46 15 -0.09 16 0.1 17 0.81 18 0.69 19 0.28 2 -0.56 3 -0.43 31 0.37 37 0.37 38 0.37 4 -0.57 5 -0.57 6 -0.49 7 -0.8 8 0.28 9 0.18 > 5.8 > 8 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 3 8 13 14 hydrophobe 5 1 10 11 15 16 rings 6 2 8 9 10 11 12 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 0154C7FB00000001 > 51.6297 > 40.703 > 10411042 1 18266739078226198574 10967382 1 18338796831056051517 10989021 7 18339640032084066842 1100329 8 17907863898741997368 11578080 2 17241872212458867206 11680986 33 18262245507278678226 11963148 33 18046058530525581811 12173636 292 17906166613982481284 12403259 226 18263076630847731084 12553582 1 17832703474373897163 12592029 89 18338518642082666064 12644460 14 18409173211970398306 12916754 54 18412262818591832427 13140716 1 18266187127910401649 13583140 156 16734646775291085169 138480 1 18338796685586105230 14022349 108 18412270527361556346 14787075 74 17842840198852070209 14790565 3 16682884658986040432 15196674 1 18410572869008534991 15219456 202 18335139774125810485 15309172 13 18266464393745439017 15442244 35 18268148660722506769 15502722 9 18410856559861381198 15536298 74 18341892970116690190 16945 1 18263935487163428501 18785283 64 18334296500594885072 19591789 44 18050850219156472504 20028762 73 17335349714704447415 204376 136 18193842775790674041 20510252 161 17550109598626827288 20645477 70 18335127692393336999 21041028 32 18198629834627396224 21339142 51 17831857954147788717 21501502 16 18341051818168064985 21524375 3 18057044824728453556 221490 88 18336270045961304818 22182313 1 18114450193607375269 2334 1 18410293601281225469 23366157 5 18114183012719415190 23402539 116 18126559252624293541 23419403 2 17970047990426753342 23557571 272 17480298973071181646 23559900 14 18267009579434172393 25147074 1 18060418002655260757 2748010 2 18335697200598386549 3091708 16 9329206061574029018 335352 9 18122342372418735581 350125 39 18338520737657635909 352729 6 17976264856444781532 43471831 8 18337950207250298512 458136 41 18265630937982413392 474229 33 18193274315510035645 5104073 3 18410017607183724345 59755656 215 18409166653280887780 6138700 20 18411142408037926502 7364860 26 18411698764435832932 81228 2 17190948151108902872 9709674 26 18334575746130394755 > 382 8.23 3.72 0.77 1.26 0.15 0.21 1.85 0.54 -5.11 -0.07 0.67 0.05 0.11 > 789.488 > 221.3 > 2 5 10 $$$$