3086461 -OEChem-05092400483D 51 57 0 1 0 0 0 0 0999 V2000 1.0243 -1.3250 -1.6065 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 1.9896 -1.4002 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4350 -0.6796 1.6084 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2623 1.0612 -1.5210 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3510 -0.2161 -0.5311 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3162 0.8761 1.2326 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2070 -1.0726 0.3905 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3735 -0.4280 -0.6903 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0978 0.9401 -0.4897 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1102 -1.6942 -0.2249 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1719 -0.2158 0.4764 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1719 -0.4026 -0.7867 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4547 -1.5374 0.4472 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2708 2.1463 -0.0530 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6037 0.9632 -0.2520 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6839 0.5994 0.3292 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2186 2.0482 0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6409 -0.2091 0.7226 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8305 -1.7938 -0.5061 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5836 0.0321 -2.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1682 0.4893 0.5434 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3698 -1.7693 -0.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8868 -0.5612 0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1053 -1.4482 1.5146 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0943 1.0631 1.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0092 1.4681 1.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2647 -0.3237 0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5543 -2.5732 0.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0113 -2.4609 0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7179 2.9337 0.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8325 1.8819 0.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2237 0.2838 1.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7129 2.4822 -0.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5130 2.6715 0.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5240 -2.1437 0.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4777 -2.5443 -1.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6595 0.2072 -2.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0902 0.9484 -2.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3122 -0.7419 -2.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1739 1.3583 -1.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7484 -2.6751 -0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7310 -1.7874 -1.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1721 -1.3593 1.7575 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5707 -1.5805 2.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0380 -2.3656 0.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9754 1.9596 0.8471 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1621 1.0143 1.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5353 1.2039 2.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6997 1.6034 2.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0543 2.4352 0.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3040 -0.2186 -0.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 2 9 1 0 0 0 0 2 14 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 4 15 1 0 0 0 0 4 40 1 0 0 0 0 5 18 1 0 0 0 0 5 51 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 27 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 28 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 18 1 0 0 0 0 12 16 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 29 1 0 0 0 0 14 17 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 19 22 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 23 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 27 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > 3086461 > 0.6 > 1 > 28 1 -0.3 10 0.05 11 -0.04 12 0.09 13 0.05 14 -0.05 15 0.47 16 0.14 17 0.09 18 0.38 2 -0.3 21 -0.28 22 0.14 23 -0.12 26 0.42 27 0.71 28 0.1 29 0.1 3 -0.3 30 0.1 4 -0.68 40 0.4 5 -0.68 51 0.4 6 -0.43 7 -0.57 8 0.05 9 0.05 > 2.8 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 7 acceptor 3 18 24 25 hydrophobe 5 6 21 23 26 27 rings 6 12 16 19 21 22 23 rings 7 2 8 9 12 14 16 17 rings 8 1 3 8 9 10 11 13 15 rings > 27 > 9 > 0 > 0 > 0 > 0 > 1 > 1 > 002F187D00000001 > 69.5622 > 66.089 > 1100329 8 18264488558154167827 11578080 2 17315631790567633750 11796584 16 15864070970678357465 11961588 58 11743541185719046454 12236239 1 18408887338693877761 12251169 10 18412545418427695727 12403814 3 17894628154313448749 12422481 6 18341611452121715368 12553582 1 18408317795976382044 12596602 18 18272932734567345849 12633257 1 18187365458375933891 12670546 177 10881403118784192682 12788726 201 18338815445624219273 13140716 1 18198903797912008361 13224815 77 18271800220394996948 13544653 18 17313382297082722818 13965767 371 17767430992746187001 14341114 176 18334293141672360810 14341114 328 18407761443171764210 14739800 52 17843681307915002232 14787075 74 17894352193932373210 14790565 3 18340492287051257540 14840074 17 18334581265100164172 14955137 171 18272377485696221624 15142383 8 17240479161877074229 15209294 21 17989485216800791531 15238133 3 18341906177078185681 15788980 27 17385722487083786677 1601671 61 18273501169257378388 16945 1 18342168947398261628 17349148 13 18334017193922576703 17980427 23 17917706942146429573 1813 80 17749396931643841014 19784866 170 18202004300290245607 200 152 17676482843569713381 20261772 1 18412824677238127010 20511986 3 18340472414284395777 20715895 44 18051981312629193121 20739085 24 18260270780327007356 21033648 29 16271924879090249699 21267235 1 18409457985239476663 21421861 104 18043532711560112643 21637258 2 16009022904092883131 221357 26 11314312763042590811 22182313 1 18126571119687381069 23175994 123 15936411152279338477 23227448 37 15625640830375575825 23559900 14 17915482535264588271 23622692 88 18411136952833517543 25147074 1 18196370540306561997 2838139 119 13973963177476908586 345986 75 18041826321064052529 3759504 43 12823001054172856084 392239 28 17703790331726977785 4340502 62 15195570104071343382 465052 167 18114470032061289035 5104073 3 18198634413832336347 59755656 215 17917722249430932806 7064713 232 18201721721506823201 7471813 234 17484216902183415127 7495541 125 15430038781488988636 > 514.56 11.48 2.02 1.5 1.53 0.24 0.31 -1.33 -5.8 0.28 0.09 -0.51 0.09 -0.97 > 1151.552 > 271.6 > 2 5 10 $$$$