44416477 -OEChem-04192414563D 50 54 0 1 0 0 0 0 0999 V2000 7.5048 -1.6982 2.3476 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -9.9031 -2.6556 -0.4733 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.0743 -2.8503 0.7760 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0165 -1.5708 -0.9206 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2416 -1.9326 0.2084 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3329 0.6292 -0.1430 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4197 0.2895 -0.2435 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1035 2.3621 0.4941 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0360 0.3761 -0.1878 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2143 -0.8095 -0.6613 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.8471 -1.9584 0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0386 -0.5563 0.5668 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7295 -0.6326 -0.5918 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0338 1.1098 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9498 0.2753 -0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8407 2.4132 0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6758 0.8096 -0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4516 2.1040 0.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5522 2.9285 0.6852 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5150 1.2541 0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9081 1.0288 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7702 2.0944 -0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4221 -0.2542 0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6600 0.5937 -0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1461 1.8768 -0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7980 -0.4719 0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7281 -0.8319 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2031 -0.7478 -0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0812 -1.1180 0.8264 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7025 -0.2837 -1.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4587 -1.0239 0.6281 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0800 -0.1896 -1.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9582 -0.5597 -0.5889 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6541 -0.5487 -1.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0137 -0.1040 0.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5440 -0.2887 1.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0746 1.2890 0.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0228 -0.7384 -0.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6940 3.0505 0.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4125 3.9425 1.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2144 -0.6398 -0.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3903 3.1018 -0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7785 -1.1031 0.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8062 2.7161 -0.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1184 -1.4916 0.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5959 1.2045 -0.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0330 0.0031 -2.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1566 -1.3085 1.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4689 0.1705 -2.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0306 -0.4868 -0.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 11 1 0 0 0 0 3 11 1 0 0 0 0 4 13 2 0 0 0 0 5 27 2 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 37 1 0 0 0 0 7 17 1 0 0 0 0 7 20 1 0 0 0 0 7 41 1 0 0 0 0 8 18 1 0 0 0 0 8 20 2 0 0 0 0 9 24 1 0 0 0 0 9 27 1 0 0 0 0 9 46 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 16 19 2 0 0 0 0 16 39 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 22 42 1 0 0 0 0 23 26 2 0 0 0 0 23 43 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 2 0 0 0 0 30 32 1 0 0 0 0 30 47 1 0 0 0 0 31 33 1 0 0 0 0 31 48 1 0 0 0 0 32 33 2 0 0 0 0 32 49 1 0 0 0 0 33 50 1 0 0 0 0 M END > 44416477 > 1 > 1 21 24 22 16 30 17 19 28 2 18 14 12 23 15 3 20 9 5 8 4 11 13 6 27 29 26 25 10 7 > 50 1 -0.18 10 -0.1 11 0.46 12 -0.2 13 0.63 14 0.12 15 -0.15 16 -0.15 17 -0.15 18 0.23 19 -0.15 2 -0.23 20 0.13 21 0.05 22 -0.15 23 -0.15 24 0.12 25 -0.15 26 -0.15 27 0.54 28 0.09 29 0.18 3 -0.23 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.1 35 0.1 36 0.1 37 0.37 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.27 42 0.15 43 0.15 44 0.15 45 0.15 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 6 -0.55 7 0.03 8 -0.57 9 -0.55 > 7.6 > 10 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 9 donor 3 7 8 20 cation 5 7 8 17 18 20 rings 6 14 15 16 17 18 19 rings 6 21 22 23 24 25 26 rings 6 28 29 30 31 32 33 rings > 33 > 0 > 1 > 0 > 0 > 0 > 1 > 14 > 02A5BDDD00000001 > 92.697 > 50.854 > 10 15 11527952253170116327 10100884 174 18410290345818068835 10162869 55 17748548143881367790 10299344 5 18261958454051780628 10411042 1 18341612655578579065 10533779 47 15913335663493743254 11135609 99 18339080492593193799 11386260 185 16081374097789883652 11409948 35 10954003868733050360 11409948 41 16733254656948987410 11456790 92 16486977314842755785 12013929 94 18413393138083027330 12089408 11 18260552182821867560 12539745 222 17632583730389341281 13553643 46 12535350086484819555 13947934 56 18411697674021496793 14040222 383 18411417306718632994 14202775 3 18271530798015339566 14251764 18 18260270712245580376 14344974 52 13551481392929905447 15064986 266 18041006150711233921 15183329 4 18260834757394673576 15419008 47 16988270973201537752 15461852 350 18335704918543990668 15979999 66 18040152911981119724 16120349 18 17385447631617206188 1754911 235 14129057032459325063 17686467 74 18272644649953263520 1818759 1 18342742918179774607 18335252 98 17917713474970827070 18681886 176 18341608209791126992 19841028 212 18338233868202112273 20105231 36 17917437493478938286 20771845 65 18341896350921681913 21095123 293 11383829389629650050 21130935 74 18056760932318398354 21267235 1 18343022198702698277 21792938 703 18340785766746449422 21927370 108 16845579694641456817 232437 2 18408605863690949110 23389318 12 17967819349393134812 23523787 8 15647322101282263969 23524908 199 12973874885349815040 23569943 247 17693386538664374002 23576562 1 14707787232765728295 23729398 52 18266182922832639353 25242607 90 18130498734699750891 2835820 83 18267022933770423059 3178227 256 15913324702499605348 335352 9 18187369835569749862 335507 130 17989203750915078468 3383291 50 18343300379561143439 3711267 37 9078829735946944022 397830 11 16701155604850351066 4339292 15 18341608231645310381 4461854 278 17632296795760735103 44802255 64 13839984422470264153 4760202 170 14273743988394175982 4760202 70 18113627794351095300 54039377 194 18410857685818137151 54583773 228 18335707178335059548 5719381 82 18413390947428238247 57527295 17 17023733517031254617 6057620 51 18260833679094001792 636775 8 18411986870995205087 67123 10 18411419506089657916 9953998 17 15410889678706355261 9962374 69 18411415150217333772 > 634.78 37.66 2.63 1.11 1.72 0.27 0.23 -29.92 -2.64 -5.74 0.58 2.39 -0.38 -2.13 > 1400.775 > 341.6 > 2 5 10 $$$$