6918178 -OEChem-04252423283D 64 67 0 1 0 0 0 0 0999 V2000 -4.9047 2.9630 1.2219 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6321 -0.6137 1.0556 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9909 -1.9931 -2.3156 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7528 -0.7579 0.8276 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9370 2.8374 0.2891 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4213 1.3551 -1.2266 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8385 -1.4835 0.1594 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3939 -1.2533 1.8939 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2597 0.7477 -0.4038 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3771 -0.4058 -0.9293 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0875 0.0004 -1.1529 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7000 0.4809 0.2075 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6460 0.0328 -0.3636 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1805 -0.9420 -2.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6823 1.1818 0.9605 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6401 -0.9373 -1.5879 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8152 1.5622 0.8982 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2377 0.8217 0.0784 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8874 -1.1774 -1.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3239 1.9608 -1.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3712 -0.8635 -1.8642 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9305 -0.4002 -0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8220 0.9554 -0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6171 -0.6232 -2.7167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5434 2.0408 -0.8227 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8183 1.1485 1.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9401 -1.0596 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1956 1.3419 1.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8216 0.4929 2.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9110 -1.4687 0.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4621 -0.6532 1.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8650 -2.2421 2.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1310 -3.0488 2.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3670 -1.2112 -0.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1324 0.8147 -1.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0572 -0.3086 -2.9959 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8711 -1.9557 -2.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7829 0.3691 1.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2538 2.0329 1.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8373 -1.9687 -1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1466 1.6742 1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5025 -1.4493 -2.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7593 -2.0720 -1.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8566 2.7974 -0.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3411 2.3328 -1.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8477 1.7307 -2.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5334 -0.0979 -2.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4830 -1.3542 -3.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6593 -0.7155 -2.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4484 0.3589 -3.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2886 2.9892 -0.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6138 2.0984 -1.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 2.0090 -1.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4027 2.0021 1.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 3.4699 0.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4051 -1.9261 -0.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3354 1.3706 1.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9589 0.6762 1.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1942 0.7908 3.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0041 -2.9181 2.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7343 -1.5314 3.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2867 -3.7740 1.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0684 -3.5956 3.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0103 -2.3971 2.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 12 1 0 0 0 0 3 21 1 0 0 0 0 4 13 1 0 0 0 0 4 30 1 0 0 0 0 5 17 1 0 0 0 0 5 55 1 0 0 0 0 6 23 2 0 0 0 0 7 30 2 0 0 0 0 8 31 2 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 11 35 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 24 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 22 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 19 21 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 22 27 2 0 0 0 0 23 28 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 29 2 0 0 0 0 26 54 1 0 0 0 0 27 31 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 31 1 0 0 0 0 29 59 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 M END > 6918178 > 0.8 > 1 > 26 1 -0.29 12 0.34 13 0.34 17 0.28 18 0.28 2 -0.34 21 0.48 22 -0.28 23 0.45 26 -0.29 27 -0.14 28 0.35 29 -0.14 3 -0.34 30 0.66 31 0.54 32 0.06 4 -0.43 5 -0.68 54 0.15 55 0.4 56 0.15 59 0.15 6 -0.57 7 -0.57 8 -0.57 > 6.4 > 10 1 33 hydrophobe 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 9 10 13 14 16 rings 6 11 12 18 19 21 22 rings 6 18 22 26 27 29 31 rings 6 9 10 11 12 15 17 rings > 33 > 9 > 0 > 0 > 0 > 0 > 1 > 2 > 0069902200000001 > 119.407 > 50.845 > 10319926 262 18338526252474726427 10369192 42 17246962139874764204 10928967 22 16515404079455504530 11405975 8 18335143080865792585 11763715 3 17095821987050270053 11796584 16 17677040257827553978 12422481 6 17774994649418846206 12553582 1 17917999420576040892 12633046 712 18040990782652974037 12633257 1 18186803552115571697 13140716 1 17272307750967500640 13224815 77 18272090517255730316 13583140 156 18336817632784832395 13675066 3 18202285805257731348 13782708 43 18042122232011667011 14251751 18 17749103401005478530 14739800 52 13901897900418273026 14856354 85 18041002821145806271 14950920 106 18333452066452612697 15361156 5 18343024367771952924 15788980 27 18340757200454220036 15799311 1 17749118759281040850 17349148 13 18202274840723143836 1813 80 18408888434274905732 20511986 3 16127793185365319684 20739085 24 17416994809564574340 20775438 99 15216125662968554978 21033648 29 17846225423376133609 21421861 104 18127402351121804122 21859007 373 17910390589437497860 22182313 1 17916301646058618292 22393880 68 10737284662269918440 23559900 14 18268161872279299630 23569914 152 13482733272440720747 2838139 119 16771832031716656297 3380486 145 17632574950911886625 3472631 163 13254532932925704299 3633792 109 16486403283884681845 392239 28 16988551429816772202 460360 51 17703522007776810848 5104073 3 18335704965830991680 563151 248 17749689410996872537 6009941 240 18335977575863119993 9981440 41 17988646230085201073 > 637.1 12.73 2.62 2.53 4.73 0.54 -0.1 -3.44 6.55 -2.93 1.02 -0.78 -1.45 1.62 > 1371.549 > 354.8 > 2 5 10 $$$$