68851087 -OEChem-05052423573D 46 48 0 0 0 0 0 0 0999 V2000 -1.1554 4.7390 0.1161 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6884 -2.3062 0.9421 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4105 -0.8239 -0.4726 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4291 -0.3468 -0.1016 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1428 1.6443 -1.2123 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0600 -0.7328 0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2602 0.7087 0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9011 -1.6868 0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3308 -1.4642 -0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4762 -1.2259 0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8373 -0.5018 -0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0572 1.5115 1.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8799 1.2675 -0.9362 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0369 -0.7917 0.9427 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9959 -1.9219 -1.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6745 0.4725 -0.6285 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3839 -1.6505 0.4871 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4079 -0.5766 0.8024 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3667 -1.7070 -1.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0729 -1.0343 -0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2447 2.8730 1.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1820 2.6291 -0.9584 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0581 0.2981 -0.6002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8643 3.4318 0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7676 -1.8250 0.5156 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6046 -0.8508 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0704 -0.1293 0.5848 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6223 -2.7393 0.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0966 0.5002 -0.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 1.0917 2.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1210 0.6656 -1.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5411 -0.4383 1.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4590 -2.4466 -1.9789 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8141 -2.4533 0.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8951 -0.0497 1.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8793 -2.0652 -2.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 3.4982 2.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6614 3.0652 -1.8298 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7223 1.0493 -1.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1948 -2.7189 0.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6819 -0.9866 -0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7736 2.3352 -1.5981 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1499 1.8200 -1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1272 -0.0502 0.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6910 0.8924 0.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0260 -0.6908 1.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 10 2 0 0 0 0 3 20 1 0 0 0 0 3 27 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 29 1 0 0 0 0 5 16 1 0 0 0 0 5 42 1 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 3 0 0 0 6 10 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 12 21 1 0 0 0 0 12 30 1 0 0 0 0 13 22 2 0 0 0 0 13 31 1 0 0 0 0 14 18 1 0 0 0 0 14 32 1 0 0 0 0 15 19 2 0 0 0 0 15 33 1 0 0 0 0 16 23 2 0 0 0 0 17 25 1 0 0 0 0 17 34 1 0 0 0 0 18 20 2 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 21 24 2 0 0 0 0 21 37 1 0 0 0 0 22 24 1 0 0 0 0 22 38 1 0 0 0 0 23 26 1 0 0 0 0 23 39 1 0 0 0 0 25 26 2 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 M END > 68851087 > 0.8 > 1 14 22 11 16 2 9 21 25 18 3 19 4 10 12 13 5 7 20 6 8 17 23 15 24 > 43 1 -0.19 10 0.62 11 0.12 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.1 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 0.19 25 -0.15 26 -0.15 27 0.28 28 0.15 29 0.37 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.4 43 0.4 5 -0.9 6 -0.01 7 0.03 8 -0.18 9 0.03 > 6 > 8 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 6 11 16 17 23 25 26 rings 6 7 12 13 21 22 24 rings 6 9 14 15 18 19 20 rings > 27 > 0 > 0 > 0 > 1 > 0 > 1 > 2 > 041A958F00000001 > 108.4736 > 40.599 > 10940486 97 17916015948960452199 12107698 1 18411418406788961854 12166972 35 17749110010711896142 12236239 1 18413108385229222534 12516196 113 18411416245745451411 12553582 1 18339344332344762803 12760667 363 18411135831562352798 12788726 201 18263072249749117363 13004483 165 18410851070940773236 13533116 47 18186796960032076858 13590594 115 18411703201638716649 13726171 33 15070003592042928039 13899415 154 18411706521162717355 14068700 675 18409728478544033004 14118638 360 18261957350477573530 14294032 229 18196946465272587376 14347329 18 16880161500863016975 14347332 77 18268995293862298342 14464042 87 18410299111650432764 14840074 17 18413393145992915543 14955137 171 18337400460353698331 15276724 80 18412262835165170388 15439362 3 18050282875805799305 15849732 13 18060138756677283087 16087824 20 18267303133083675113 16994733 274 15647042742769576373 17492 89 18194962938186224810 1813 80 18272661176654264525 20642791 105 18192981626642831816 20642791 35 18198905997294142032 21049683 271 18187931750198773629 21236236 1 18339080393761440377 21285901 2 17917441881964901959 21304253 13 18202282511461245689 21304303 64 17895198869436125981 21641784 216 18188221918015504444 21792934 111 18410562981461342849 221357 26 18411984650940204974 23352939 185 18272655674891050168 23402539 116 18343581854305518326 23558518 356 17975136443908575275 23559900 14 17631441440401935139 23622692 88 11887952172698736946 249057 3 18271239517807308711 266924 1 18043240263295459970 283562 15 18335701576943357411 3004659 81 18260827116399927566 3178227 256 18337407023607279819 335352 9 18342736334917978495 350125 39 18408888404505202048 4325135 7 18413672405204169342 5171179 24 18129928079206580385 59444896 2 17981366466113487169 6009941 240 17385731262350786785 6328613 192 18341898519594537185 7164475 11 18339643335446700022 7237137 82 18337108977944776548 > 526.67 14.78 3.54 1.13 3.75 4.88 -0.05 -8.28 -1.23 -1.06 0.14 -0.41 0.12 -1.31 > 1145.885 > 287.5 > 2 5 10 $$$$