70097696 -OEChem-05042420463D 41 45 0 0 0 0 0 0 0999 V2000 1.0348 -2.5162 -0.8113 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8027 -1.3093 1.0389 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1859 -0.6970 -0.7717 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4629 1.0057 1.6484 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7448 -3.2441 0.7509 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3540 -2.3410 0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0746 -3.0060 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9863 -1.5318 -0.8948 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8228 -0.7899 0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6624 0.3178 0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5967 -1.5983 0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6423 0.6400 -0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9456 -1.2393 -1.8642 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7731 -0.1365 -1.6246 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4469 -1.3029 1.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6312 0.5693 -0.6663 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5030 0.9681 0.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4514 1.7500 -0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9041 0.0027 1.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2675 2.4756 0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2330 1.5286 -1.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9481 2.2985 0.4482 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2720 2.0672 1.8611 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6755 2.8515 -1.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5341 3.2373 -0.4924 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4373 -4.2860 0.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9247 -3.1341 1.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8267 -3.7251 0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9286 -3.2082 -1.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8683 -3.2406 -1.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0493 -1.8359 -2.7636 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5307 0.1143 -2.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7530 -2.0527 1.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5749 0.2636 2.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2280 2.0564 -0.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5600 1.2517 -2.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8870 3.3367 1.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6204 2.6110 1.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0938 2.6033 2.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3471 3.5774 -2.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8800 4.2643 -0.4276 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 30 1 0 0 0 0 2 6 2 0 0 0 0 2 9 1 0 0 0 0 3 11 2 0 0 0 0 3 16 1 0 0 0 0 4 10 1 0 0 0 0 4 23 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 7 11 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 13 14 2 0 0 0 0 13 31 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 17 1 0 0 0 0 16 21 2 0 0 0 0 17 19 1 0 0 0 0 17 22 2 0 0 0 0 18 20 2 0 0 0 0 18 35 1 0 0 0 0 19 34 1 0 0 0 0 20 23 1 0 0 0 0 20 37 1 0 0 0 0 21 24 1 0 0 0 0 21 36 1 0 0 0 0 22 25 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 25 2 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 M END > 70097696 > 0.6 > 2 14 31 66 32 18 34 60 39 43 57 24 30 64 25 22 27 48 11 17 15 35 13 20 50 28 58 47 26 8 1 3 41 29 6 49 42 63 21 59 53 65 4 38 7 61 55 5 10 37 16 36 56 9 51 40 62 23 44 46 45 52 33 54 12 19 > 35 1 0.03 10 0.31 11 0.17 13 -0.15 14 -0.15 15 -0.15 16 0.31 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.16 24 -0.15 25 -0.15 3 -0.62 30 0.27 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 -0.62 40 0.15 41 0.15 5 0.18 6 0.01 7 0.14 8 -0.15 9 0.23 > 3 > 9 1 1 donor 1 3 acceptor 1 4 acceptor 3 1 2 6 cation 5 1 2 6 8 9 rings 6 16 17 21 22 24 25 rings 6 3 11 15 16 17 19 rings 6 4 10 12 18 20 23 rings 6 8 9 10 12 13 14 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 44 > 042D9B2000000002 > 60.6515 > 45.841 > 10165383 225 18193017944701533791 10369192 42 17270891868171030568 10498660 4 18334009502053128071 10670039 82 18187938317140576476 11595378 159 17822567325896128002 11720765 8 17484807018031557374 12173636 292 18335703815159362783 12596602 18 16226893418391744472 128993 33 18337954463721170479 13224815 77 18186519895184425397 13402501 40 18270682102932218536 13944108 23 17330563042351315989 13965767 371 17677884626511485596 14081887 123 18335697307819393175 14251757 17 18201447969092339872 14279260 333 17416712180091104220 14468879 13 18115027399179841561 151778 21 17975702692823913697 15604295 49 17333654273246472200 15961568 22 17617376624987861076 17138139 8 13721986612007690252 21095088 737 18338782473555212557 21591340 35 17909818839132893936 21860390 5 17187833226489182999 21864079 5 18410851032196253693 23503958 25 18335994094460112969 23536364 44 17623599465922409302 238 59 17983560928202402367 25019877 29 15905747125890622638 3187 122 17903072575218671131 4371632 12 18197472109609573845 469060 322 17971205960970784107 508706 21 18410855507568072060 5252454 2 18263372390933036997 574716 61 14188736410554166920 5895379 119 18117007769987610628 6287921 2 18196384829436343860 7399639 24 17770498943599052566 7808743 9 18261966240236709948 > 494.56 9.22 4.04 1.66 2.23 0.17 0.11 -6.72 -0.67 -2.2 -0.03 0.8 -0.49 2.5 > 1125.802 > 253.9 > 2 5 10 $$$$