2936814 -OEChem-04262406103D 49 51 0 1 0 0 0 0 0999 V2000 0.4391 2.0547 0.1279 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3907 1.6435 0.5338 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7733 -2.2242 0.0164 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4523 -2.7738 0.0434 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2581 2.5667 0.0300 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5375 0.3226 0.0600 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5591 0.4389 -0.2388 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4512 -0.5677 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9373 -0.1277 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1217 0.1127 0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0418 1.4894 0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2234 2.3990 0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8311 -0.4887 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0290 0.8887 -0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1705 -1.4317 -0.6935 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1752 0.4543 0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5674 -1.9053 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4829 1.3614 0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1068 -3.6166 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9044 0.9280 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6134 -3.7622 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8353 1.7667 -0.5928 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2440 -0.2999 0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1680 1.3585 -0.6433 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5768 -0.7081 0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5389 0.1210 -0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4941 0.7002 -1.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4569 -1.4008 -0.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6140 -0.9638 1.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0162 -0.3336 1.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1031 3.2050 0.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3925 2.8410 -0.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9257 1.8014 0.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0213 0.4746 -0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9989 1.1682 -1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5248 -2.2369 -0.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2031 -1.7747 -0.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9954 -1.3042 -1.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8613 -0.6369 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7010 -4.1106 0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6748 -4.0708 -0.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0404 -3.2168 -0.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0560 -3.3423 0.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9020 -4.8144 -0.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5636 2.7304 -1.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5380 -0.9522 1.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9171 2.0035 -1.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8676 -1.6669 0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5771 -0.1960 -0.1546 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 7 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 39 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 30 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 24 1 0 0 0 0 22 45 1 0 0 0 0 23 25 2 0 0 0 0 23 46 1 0 0 0 0 24 26 2 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 M END > 2936814 > 0.8 > 1 24 18 16 35 43 37 27 10 49 8 42 28 40 21 17 32 41 23 44 31 14 9 45 6 38 3 46 15 13 47 5 48 19 33 39 4 12 25 29 34 30 20 22 2 26 11 36 7 > 28 1 -0.08 10 -0.18 11 -0.14 12 0.46 13 -0.09 16 0.1 17 0.81 18 0.54 19 0.28 2 -0.56 20 0.09 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.43 39 0.37 4 -0.57 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 6 -0.49 7 0.28 8 0.18 > 7.8 > 8 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 3 9 14 15 hydrophobe 5 1 10 11 13 16 rings 6 2 7 8 10 11 12 rings 6 20 22 23 24 25 26 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 002CCFEE00000001 > 69.2643 > 40.659 > 10 15 18335412517972618376 10050765 1 18122343738666806088 10411042 1 17761493990728791123 10835480 77 18262229999085618141 1100329 8 18339079401228401641 11488393 25 17700426788050651319 11524674 6 17989204863116812599 11578080 2 16772089566370838762 11719270 70 18338790122428151914 11963148 33 18334851727702425211 12011746 2 18408605842168516385 12107698 1 16200431364281871185 12166972 35 18187087264633652332 12236239 1 17704071776728996585 12838862 33 18338498795281604829 13140716 1 18268143347673615697 13402501 40 18410012130683884617 13533116 47 17561083567234655746 13692114 37 18129645508849626655 138480 1 17690277115301127787 13862211 1 18338798914711055208 14117953 113 18333730200599128981 14790565 3 18410296899726970653 14866123 147 18337950194239549834 14931854 50 18124848353451946263 15042514 8 18265617756833218603 15131766 46 15938122091757845364 15849732 13 18113622287643677164 15927050 60 18410570691165963963 18681886 176 18335697273518365761 19591789 44 18338516339595021162 20028762 73 18201999910902410158 21033648 29 18339062844357017601 21236236 1 18269555099408976927 21267235 1 18412550894179019992 21279426 13 18412830191934450422 21307412 95 18057908882793178246 21521721 280 18272933847217440096 21709351 56 18260260859153026781 21781051 124 18043272264927886187 23402539 116 18342451560615184693 23559900 14 18341889731616878000 23576562 1 18043263525007231564 283562 15 18199472064782254664 3178227 256 18336839640350485337 335352 9 18411138060481295390 338550 245 18261678189237554295 350125 39 18409448068064752328 3545911 37 18334857195585455173 4073 2 18040160625314056035 474229 33 18410575085058769827 484989 97 18339648948309417234 5104073 3 18268704095094785296 5486654 2 18411699881101131485 59755656 215 18410576154347507622 59755656 520 18334287682579153543 6138700 20 18337955593350160838 6669772 16 18201442437127665910 > 510.46 15.91 3.49 0.69 3.08 3.35 0.02 -4.07 1.91 -1.54 0.06 -0.08 -0.04 0.83 > 1077.23 > 288.4 > 2 5 10 $$$$