57110529 -OEChem-04262417073D 61 62 0 0 0 0 0 0 0999 V2000 -4.7246 -0.2094 0.3575 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6189 -1.6687 0.1671 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7715 0.5260 0.1476 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7391 2.4558 0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0876 -2.5646 0.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8437 1.2607 0.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5220 -1.1335 0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3736 -0.0287 0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7096 2.5027 -0.9762 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0418 -2.8398 -0.8535 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6290 2.6189 1.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8841 3.7648 0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 -3.6653 0.3839 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9052 -2.7200 1.6564 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4621 1.4455 0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1404 -0.9486 0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6105 0.3409 0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0041 2.5480 -2.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4051 -2.7031 -2.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7741 -0.4537 0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1387 0.1544 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2249 -0.6324 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6124 -0.1406 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9052 1.1733 0.3516 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6328 -0.9889 -0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2186 1.6390 0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9461 -0.5233 -0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2390 0.7907 -0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3340 3.4040 -0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4203 1.6748 -1.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9311 -2.2030 -0.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4293 -3.8645 -0.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4262 1.8863 1.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0033 2.5633 2.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1208 3.5997 1.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2749 3.8932 1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2346 3.8361 -0.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5405 4.6442 0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3491 -3.6477 -0.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3697 -3.5855 1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4582 -4.6617 0.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3085 -2.4365 2.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8240 -2.1286 1.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2152 -3.7629 1.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9786 2.4143 0.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4990 -1.8103 0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3375 1.6922 -2.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7494 2.5172 -3.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4306 3.4684 -2.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5826 -3.4096 -2.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1514 -2.9144 -3.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0292 -1.6907 -2.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2325 0.5960 0.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0711 1.4983 0.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1959 1.2356 0.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1196 -1.7145 0.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1479 1.8631 0.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4230 -2.0156 -0.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4480 2.6605 0.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7409 -1.1837 -0.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2618 1.1528 -0.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 53 1 0 0 0 0 2 20 2 0 0 0 0 3 17 1 0 0 0 0 3 20 1 0 0 0 0 3 54 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 8 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 16 2 0 0 0 0 9 18 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 19 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 17 2 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 3 0 0 0 21 55 1 0 0 0 0 22 23 1 0 0 0 0 22 56 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 57 1 0 0 0 0 25 27 2 0 0 0 0 25 58 1 0 0 0 0 26 28 2 0 0 0 0 26 59 1 0 0 0 0 27 28 1 0 0 0 0 27 60 1 0 0 0 0 28 61 1 0 0 0 0 M END > 57110529 > 1 > 2 41 36 45 44 12 9 40 13 42 30 15 43 26 32 35 19 17 37 4 16 20 23 29 33 31 38 3 39 6 28 21 14 34 25 5 27 18 8 7 24 22 1 11 10 > 31 1 -0.53 15 -0.15 16 -0.15 17 0.12 2 -0.57 20 0.62 21 -0.14 22 -0.18 23 0.03 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.55 4 0.14 45 0.15 46 0.15 5 0.14 53 0.45 54 0.37 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.14 60 0.15 61 0.15 7 -0.14 8 0.08 > 8 > 9 1 1 donor 1 18 hydrophobe 1 19 hydrophobe 1 2 acceptor 1 3 donor 3 4 11 12 hydrophobe 3 5 13 14 hydrophobe 6 23 24 25 26 27 28 rings 6 6 7 8 15 16 17 rings > 28 > 0 > 0 > 0 > 1 > 0 > 1 > 4 > 0367700100000002 > 110.9454 > 45.673 > 10076449 9 18341328985878114407 100830 39 18409450267763702408 10319926 262 18341321254688835016 10369192 42 18118120278492879669 10411042 1 18050289460365223627 10454371 7 18341890792315382165 10595046 47 18336548304951548506 10835480 77 18342457011640787492 11101153 10 18192714672982619492 11135609 187 18192141608845563205 11315181 36 17895195558206172770 11524674 6 15841556309636551462 11756154 5 17824550900781986995 12107183 9 18046056057140656770 12616971 3 17022914453913699572 12788726 201 18337657686245989475 13631057 29 18338515347600494635 13690498 29 18200587115669967175 13782708 43 17988924518228294054 14508225 48 18196359528574767853 14659021 117 18197770205487286010 14790565 3 17836089970214334481 14844126 61 18335989778287519619 14933364 13 18412831283504671640 15021287 119 17095250224061483396 15131766 46 15288779106577813887 15183329 4 18340204086451004840 15230672 131 18265336097875092842 15400415 2 18410294701568677090 15439362 3 17906171750752395333 15463212 79 18114739331132523163 1577012 14 18114184143076659268 15778101 99 18412268303027582448 15876981 60 18335706078148432708 16087824 20 18411699865102839221 16114785 44 15864618459097562357 16989713 51 17559669723766852662 17093844 174 18410291411227615504 17844677 252 18339650035674731624 17980427 23 18041006163183984806 18927931 339 18339929310826846678 19427546 20 18335136514140144479 20101258 96 18337677532878018113 20511986 3 17895183368983348992 21033648 29 17988350543104036312 21236236 1 18411702105915380858 21709351 56 18408038529061241588 23559900 14 18343012315935731224 2747138 104 18190187982371697338 335507 130 18338806731957865358 4073 2 18334020510576813618 44249763 50 18114165429276955812 44802255 64 17822567206138106415 5104073 3 18334574621255275746 5171179 24 17844235444273155256 531348 171 18202001010614822646 563151 97 18260820480143082066 57527306 92 15719656681876522327 57527452 28 15769205181229101559 5969126 39 18199742699614502727 6327066 14 18189329062016767669 9831232 110 18270973328835690766 > 559.51 19.4 4.19 1.3 54.59 0.34 0.61 -5.02 1.69 -9.26 0.23 -2.41 0.05 0.52 > 1169.563 > 318.2 > 2 5 10 $$$$