72677064 -OEChem-03292402103D 53 57 0 1 0 0 0 0 0999 V2000 4.3221 0.0363 -2.4388 F 0 0 0 0 0 0 0 0 0 0 0 0 8.1336 0.9619 0.2066 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.4989 -1.9576 -0.1236 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3048 -1.1769 2.0383 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8112 4.8358 0.1940 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7619 -1.4823 0.3916 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1489 -3.3800 -0.0239 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2704 0.1908 -0.2569 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8653 -0.7200 -0.1868 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1946 -1.8271 -0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3997 -1.9459 1.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1372 -1.5275 -0.9169 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2376 -0.6679 -0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8526 -3.1388 -0.6834 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5733 -0.9851 -0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1574 -2.3567 -0.3851 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0982 0.7346 -0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3990 1.2530 -0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0177 -1.1253 0.8424 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3808 -2.5500 0.5103 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0247 1.6356 0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6699 2.6243 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2836 3.0087 0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5868 3.4937 0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2098 -0.2905 -0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9114 0.0815 -1.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8337 -0.2392 1.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1672 5.2707 0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2369 0.5046 -1.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1593 0.1836 1.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8608 0.5556 0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6923 -1.2724 1.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2667 -2.9575 1.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5376 -2.3361 -1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1938 -0.5884 -1.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9946 -3.1140 -1.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1931 -3.9898 -0.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4453 -2.5048 -1.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4980 -4.3001 -0.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2757 0.2745 -0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2469 -2.1044 1.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6132 -3.6137 0.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 1.2851 0.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7045 2.9394 -0.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4880 -0.7305 -1.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4510 3.6982 0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2649 -2.0916 0.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3604 -0.5098 2.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1606 6.3627 0.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7578 4.8930 0.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6180 5.0265 -0.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7832 0.7943 -2.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6466 0.2240 2.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 31 1 0 0 0 0 3 20 1 0 0 0 0 3 47 1 0 0 0 0 4 19 2 0 0 0 0 5 24 1 0 0 0 0 5 28 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 19 1 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 7 39 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 40 1 0 0 0 0 9 19 1 0 0 0 0 9 25 1 0 0 0 0 9 45 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 16 20 1 0 0 0 0 16 38 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 23 2 0 0 0 0 21 43 1 0 0 0 0 22 24 2 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 29 1 0 0 0 0 27 30 2 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 31 2 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 M END > 72677064 > 0.8 > 1 106 112 104 77 99 83 56 19 55 48 50 14 91 21 84 71 39 73 60 94 87 32 57 76 80 41 115 93 72 18 105 96 25 69 20 86 101 92 68 78 66 6 67 70 28 49 74 46 90 65 98 40 89 52 42 58 63 75 110 59 43 7 2 88 53 51 103 27 45 114 15 47 64 22 100 29 31 30 102 34 109 24 4 97 61 79 62 36 12 35 108 37 23 10 107 33 113 11 38 44 26 13 17 54 9 95 111 8 85 3 16 82 81 5 > 40 1 -0.19 10 0.16 11 0.22 12 0.22 13 -0.16 14 0.27 15 -0.33 16 0.45 18 -0.15 19 0.69 2 -0.19 20 0.28 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 0.12 26 0.19 27 -0.15 28 0.28 29 -0.15 3 -0.68 30 -0.15 31 0.19 39 0.36 4 -0.57 40 0.27 43 0.15 44 0.15 45 0.37 46 0.15 47 0.4 48 0.15 5 -0.36 52 0.15 53 0.15 6 -0.51 7 -0.9 8 0.03 9 -0.55 > 6.2 > 14 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 cation 1 7 donor 1 8 cation 1 8 donor 1 9 donor 4 6 10 11 12 rings 5 8 13 15 17 18 rings 6 17 18 21 22 23 24 rings 6 25 26 27 29 30 31 rings 6 7 10 13 14 15 16 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0454F6C800000001 > 81.9421 > 71.229 > 10050765 1 18266740186712928306 10290309 65 18271529676290188895 10411042 1 18122904493828914999 10595046 47 18334855009626378418 10615611 76 17822308850675308244 10670039 82 18409448077282421550 10906281 52 18267863875301814181 10937287 8 17979355257440045569 11049842 53 17981026540953161002 11059845 2 17832958604706712130 12107183 9 17902500490313118154 12107698 1 18337389460994771900 12166972 35 17531805891257469662 12236239 1 17894905244234519122 12390115 104 18128824044940960937 12788726 201 18334290981214367859 13617811 41 18339643446762870551 13726171 33 18270122301264140040 13911987 19 18264188285044574095 14068700 675 18262236745745601509 14251764 75 17838061403242873665 14294032 229 18339933627326832905 14395042 24 18260557723530522937 14739800 52 18337935836964823744 14790565 3 17764593114559507721 14856354 85 18337957920949174775 15328684 2 17895736441224699080 15419008 47 18059575849288302920 15876981 60 18263362658315923702 15968369 153 18127689542399396300 16087824 20 18411135807032148357 16126227 98 18270686338250689545 18336668 15 18041278872053309935 19427546 62 17617658757585152377 20511986 3 17822279142270632700 20721686 56 18193272129202747449 21033650 10 18264512653806798334 21302155 148 18265053535548697056 21796203 349 17974038273328259731 22122407 14 15864073156700615022 24771293 8 18201445749649022891 249057 25 17894353285355187420 255183 451 17695059299313572303 283562 15 18334855005189155195 335352 9 18338227268045562935 3552219 110 17895485829312718655 44249763 50 17631430402731285018 44802255 64 17917996122790088790 46194498 28 17774443901699907432 469060 322 18338815484436693875 508706 21 18271792532641388376 6034566 193 18124886655384982185 6700243 42 17769409276147025110 7808743 9 18338795589768519545 9849439 229 17978791208149401021 9981440 41 18262806155203397907 > 585.89 16.07 5.06 1.18 29.1 6.57 -0.1 1.97 -0.54 -12.28 0.25 1.89 -0.32 -0.54 > 1294.181 > 317.1 > 2 5 10 $$$$