40469524 -OEChem-05102421123D 62 65 0 1 0 0 0 0 0999 V2000 -6.2914 -1.6485 -0.1619 P 0 0 0 0 0 0 0 0 0 0 0 0 2.0087 -0.6827 -1.4079 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1337 0.7896 -1.7131 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7813 -1.5619 1.8616 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8183 1.6234 1.1549 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3388 -0.4234 0.3080 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9696 -0.5545 -1.7372 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3253 -2.9419 -0.0677 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4371 -1.4083 -1.7544 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5891 -1.7613 0.5834 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8216 0.5771 0.3539 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3263 1.4036 -0.2533 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7609 1.0230 0.1344 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0041 -0.5168 -0.0253 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0246 1.2595 -0.3732 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1374 2.8516 -0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5643 -0.8993 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6764 2.7800 -0.3175 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8157 -1.4072 0.4511 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4483 -0.9636 0.4801 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3437 1.5539 1.4406 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9808 0.7523 1.8854 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8759 1.4003 1.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3510 0.2693 0.5398 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3598 0.9454 0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1214 3.5943 -1.5286 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5131 -1.6155 1.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9919 -2.0191 -0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4752 0.3984 -0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0978 -0.2437 -0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1152 -1.8981 -1.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9366 -0.6759 -1.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3223 1.2105 -1.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3569 1.5095 -0.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0802 3.2543 0.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3574 3.4993 -0.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6167 -1.0355 -1.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3487 -1.5274 0.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1322 3.2493 0.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9566 -2.4096 0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9402 1.0167 2.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1029 2.6111 1.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2742 1.7673 2.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0691 0.5427 2.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7484 0.0726 2.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2289 1.2396 2.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3158 2.3481 1.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5899 3.3065 -2.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9250 4.6591 -1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1958 3.4761 -1.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0689 -0.9898 2.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5531 -1.7992 2.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0153 -2.5923 1.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4544 1.2055 -2.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4183 -2.9379 -0.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0698 -2.1889 2.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0861 1.2934 -0.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4904 -1.1413 -0.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2967 -0.0653 -1.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4499 -2.6871 -1.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7044 -3.8307 -0.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0512 -1.9771 -2.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 2 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 54 1 0 0 0 0 4 19 1 0 0 0 0 4 56 1 0 0 0 0 5 25 2 0 0 0 0 6 30 1 0 0 0 0 7 32 2 0 0 0 0 8 61 1 0 0 0 0 9 62 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 13 34 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 18 1 0 0 0 0 15 25 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 26 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 24 1 0 0 0 0 20 27 1 0 0 0 0 20 28 1 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 29 2 0 0 0 0 25 30 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 31 2 0 0 0 0 28 55 1 0 0 0 0 29 32 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 M END > 40469524 > 0.8 > 1 12 23 25 8 24 19 6 22 5 9 11 3 20 26 18 14 16 13 10 17 21 4 15 2 7 > 29 1 1.51 10 -0.7 14 0.34 15 0.34 19 0.28 2 -0.34 20 0.28 23 0.14 24 -0.28 25 0.45 28 -0.29 29 -0.14 3 -0.68 30 0.34 31 -0.14 32 0.54 4 -0.68 5 -0.57 54 0.4 55 0.15 56 0.4 57 0.15 6 -0.55 60 0.15 61 0.5 62 0.5 7 -0.57 8 -0.77 9 -0.77 > 5.4 > 14 1 10 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 8 9 10 anion 5 11 12 15 16 18 rings 6 11 12 13 14 17 19 rings 6 13 14 20 21 23 24 rings 6 20 24 28 29 31 32 rings > 32 > 8 > 0 > 0 > 0 > 0 > 1 > 6 > 0269841400000001 > 90.9271 > 71.197 > 10076449 9 17988935466194364174 10366900 7 18041000630912906936 10498660 4 17897726466691609148 11578080 2 13985520264429023055 11961588 58 16950572107775697154 11963148 33 18411412912704091870 12166972 35 18059861683361601528 12403259 415 18341326683322443744 12422481 6 17561362902927543031 12623949 98 17917721187956812990 12788726 201 18186517683334316707 13224815 77 18189332373336059376 13533116 47 17845935242253021696 13673619 4 18202566176385746425 13690498 29 18411698751324253709 13782708 43 18201718431456658486 14251764 30 17847061077577001511 14767858 380 17968104135288659070 14787075 74 18186804673154419704 14955137 171 17775004613310768393 15183329 4 12829480438078450815 15721738 202 17988927786049287707 15788980 27 14261054438656078880 16728433 281 16589964068850871735 17349148 13 17313389976368327088 17492 89 18192142699023418938 18608769 82 18412261761802783978 20028762 73 18131627911303553423 20157964 124 12540689314700476243 21033648 29 18335697179625164688 21267235 1 18342463655422282055 21403212 168 11815903323488283151 21774942 28 13407059384653457286 221357 26 18342457024172131624 22393880 68 18191581952661955212 23522609 53 18124629451310736832 23559900 14 18342453720794025352 2838139 119 10737276966311158955 3633792 109 15357966825122686224 46194498 28 18343585144925473204 465052 167 17775570823513236310 497634 4 18272376321691629649 5104073 3 18131344168293109434 57527295 17 18046924680043283770 59755656 215 18334856125542752978 6058803 2 17535180051993595272 > 608.17 15.13 3.03 1.58 10.41 1.26 -0.12 -11.49 4.22 2.91 0.52 -0.9 0 0.84 > 1296.374 > 342.5 > 2 5 10 $$$$