56951840 -OEChem-05122413263D 47 50 0 0 0 0 0 0 0999 V2000 7.4456 0.9462 0.6549 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.4676 -2.0416 -0.4059 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8860 2.5339 0.5613 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9825 1.8004 -1.4320 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7717 -2.1737 -0.2333 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6117 0.2755 0.2841 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1268 -3.3411 0.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2049 -2.4206 -1.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1302 -3.9427 1.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4835 -3.0075 -0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1868 -4.2473 0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3797 -0.9629 -0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7509 0.1993 0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8696 -0.9935 -0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6172 0.2666 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9480 1.4617 0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4801 1.4843 0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0143 0.2588 -0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6714 2.6513 0.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7331 1.4451 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3962 1.0757 -0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0625 2.6397 0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8544 1.0446 -0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7703 1.3132 -1.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3072 0.7469 1.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1388 1.2840 -0.9938 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6756 0.7176 1.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5914 0.9862 0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6273 -4.0862 -0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8192 -3.0762 1.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4422 -1.5100 -1.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2269 -3.1249 -2.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1262 -4.8585 1.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5473 -3.2380 1.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1770 -3.2689 -1.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9913 -2.2650 -0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8311 -5.0557 -0.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1060 -4.6004 0.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0650 -0.5155 0.7332 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5614 -0.6596 -0.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1710 3.5956 0.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8163 1.4368 -0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6229 3.5626 0.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4369 1.5424 -2.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6226 0.5535 1.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8393 1.4945 -1.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0121 0.4882 2.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 14 2 0 0 0 0 3 17 2 0 0 0 0 4 21 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 21 1 0 0 0 0 6 39 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 16 17 1 0 0 0 0 16 19 2 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 19 22 1 0 0 0 0 19 41 1 0 0 0 0 20 22 2 0 0 0 0 20 42 1 0 0 0 0 21 23 1 0 0 0 0 22 43 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 44 1 0 0 0 0 25 27 2 0 0 0 0 25 45 1 0 0 0 0 26 28 2 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 M END > 56951840 > 0.8 > 2 4 5 6 7 3 1 > 34 1 -0.11 12 0.11 13 0.12 14 0.47 15 0.09 16 0.09 17 0.47 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.54 22 -0.15 23 0.09 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.11 3 -0.57 39 0.37 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.84 6 -0.54 7 0.37 8 0.37 > 5.2 > 10 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 6 12 13 14 15 16 17 rings 6 15 16 18 19 20 22 rings 6 23 24 25 26 27 28 rings 6 5 7 8 9 10 11 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0365042000000002 > 93.9091 > 50.77 > 10411042 1 17691683802826721327 11513181 2 18201999924062301238 11578080 2 17606671423513326845 11963148 33 18336824303940980827 12156800 1 15767482181187366854 12236239 1 18040435520707356364 12422481 6 18042675109833709848 12788726 201 17756719889586192618 13140716 1 18265335006367467035 13540713 5 17984131575391598769 13726171 33 17761250934165699036 138480 1 17761214314920721695 14466204 15 18411980256244896432 14725015 67 18124311872706807371 14790565 3 18409171016910202969 14840074 17 17675928707374818548 15297060 5 18343021099301620258 15439362 3 18193275195767198353 15664445 248 17623298173671734551 15927050 60 18412825768139604695 16120349 306 18336255795697478866 16719943 64 18410012173786622922 16752209 62 18268428104147914410 20197701 30 18342737403531177412 20511986 3 17823684443133556804 20554085 129 18059276687478011704 20642791 35 18196659492589784830 21033648 29 17845359089944705144 21796203 349 16972280603029875011 22311459 1 18411419523491521329 22956985 138 17827635851273431946 23366157 5 18044664087819217491 23402539 116 18271802462284003893 23559900 14 17698442127045066607 23569917 315 18409732863279108015 23728640 28 18265895946313136626 25147074 1 18057881335067931105 3178227 256 18339094773934667585 3298306 158 18343863307590614310 3383291 50 18265610081774757410 338550 245 18408325475889532238 3411729 13 18338515210150718683 350125 39 18266742368407835598 4017518 198 18343024381179393486 4073 2 18337952420187240944 469060 322 18194425453319911233 5104073 3 18196102036964808193 5265222 85 18339084912146605216 5385378 56 18267592321024369697 58260988 114 16443632435787224258 59755656 215 18341898433241303004 59755656 520 18412818088679258436 7226269 152 18202566198040282136 79837 15 18335425728653632795 9953998 17 18267003125407024416 9981440 41 18408328795598877355 > 554.6 12.97 4.48 1.08 12.03 5.98 0.09 -11.85 -1.73 -1.8 -0.47 1.02 0.08 -0.42 > 1205.51 > 306.8 > 2 5 10 $$$$