5352624 -OEChem-04262406563D 41 43 0 0 0 0 0 0 0999 V2000 -6.2953 -0.1774 -0.2205 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5614 -4.2590 0.2894 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1234 0.4570 -0.6726 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1877 0.5501 -1.8639 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6562 0.5670 0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8313 -0.6518 0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8269 1.6321 0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4742 -0.2999 0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4452 1.1634 0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1371 0.5049 0.5789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2138 -1.9854 0.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5184 -1.2618 0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6622 1.9118 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1781 3.0797 0.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2197 -2.9632 0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1342 -2.6043 0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0388 1.4022 0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7707 0.5100 -0.7908 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5914 1.2129 -1.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7568 1.1200 1.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8952 0.7289 -1.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0605 0.6361 1.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6298 0.4407 -0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0429 -1.7137 -1.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4619 -0.3854 1.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5100 1.3779 1.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2545 -2.2829 0.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5731 -1.0558 0.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5968 2.9971 0.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2591 3.2381 0.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7284 3.5528 1.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8215 3.5978 -0.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8898 -3.3820 0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0296 1.4352 -2.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3244 1.2680 2.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3203 0.5910 -2.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6173 0.4164 2.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5667 0.4564 -1.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6871 -1.4991 -2.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9939 -2.2480 -1.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3202 -2.3551 -0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 15 1 0 0 0 0 3 18 1 0 0 0 0 3 38 1 0 0 0 0 4 18 2 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 18 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 15 2 0 0 0 0 11 27 1 0 0 0 0 12 16 2 0 0 0 0 12 28 1 0 0 0 0 13 17 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 16 33 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 19 34 1 0 0 0 0 20 22 2 0 0 0 0 20 35 1 0 0 0 0 21 23 2 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > 5352624 > 0.8 > 1 5 2 4 3 > 33 1 -0.33 10 0.2 11 -0.15 12 -0.15 13 -0.18 14 0.14 15 0.19 16 -0.15 17 0.03 18 0.66 19 -0.15 2 -0.19 20 -0.15 21 -0.15 22 -0.15 23 0.1 24 0.23 27 0.15 28 0.15 29 0.15 3 -0.65 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.5 4 -0.57 5 -0.17 6 0.03 7 -0.14 8 0.03 9 -0.03 > 4 > 7 1 24 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 18 anion 5 5 6 7 8 9 rings 6 17 19 20 21 22 23 rings 6 6 8 11 12 15 16 rings > 24 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 0051ACB000000001 > 75.1866 > 35.659 > 10366900 7 18260551130075046953 10693767 8 18130786703282651950 1100329 8 18341047535917009072 11405975 8 10879695607844863653 11488393 25 17915760698632505934 11963148 33 18260260893513434379 12011746 2 18335424573069695633 12236239 1 17632296791892657929 12596602 18 17131549548628268233 12788726 201 17417813890889822761 13009979 54 17486489296096382603 13140716 1 18267860756348657032 13257819 37 18261973919886285222 13583140 156 16660371389280523000 13836976 161 18260832617757168324 13862211 1 18411697660835089824 13911987 19 18261692444630233412 14617045 38 18410013247908254983 14787075 74 18334575724587032027 14790565 3 18338814355035238240 15475509 35 14045731604467905509 15537594 2 18272367573375926527 16945 1 18411415090399365944 173720 79 17967805068600358832 19591789 44 18265903634093210114 20028762 73 18201715214695095623 20511986 3 12829483805163999245 20645477 70 18189608359254544299 21054139 6 18341327872642866663 21267235 1 18272655683960921645 21344244 181 17918007074197564486 21521721 280 18341056318887941104 221490 88 18192710034227736859 22393880 68 18343858910029887213 22956985 138 17681818632230504258 23559900 14 17905591225629353043 23569917 315 18410294688457636570 23569943 247 17629500596379366070 23598288 3 17487614122741513721 2748010 2 18194402431868208992 283562 15 18270407079561428224 3060560 45 18408882945391038540 3178227 256 18337965565948082017 33382 64 15554457270994053236 335352 9 18410577314790439804 350125 39 18264775530678097601 474229 33 18334860527915321306 484989 97 18193283107176481794 59755656 215 18410012156548971687 6669772 16 18342452703693689684 9709674 26 18261673671770722443 > 478.75 11.83 3.21 1.14 8.09 2.92 -0.26 -0.47 -3.94 -1.76 0.52 0.22 -0.22 -0.73 > 1033.354 > 269.2 > 2 5 10 $$$$