68950731 -OEChem-05082405563D 44 47 0 0 0 0 0 0 0999 V2000 1.1726 2.6690 0.2488 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2250 -1.8124 0.6655 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4784 0.5650 1.7344 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8699 -0.2372 0.1542 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2253 1.1474 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2103 2.1240 0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4810 0.4162 0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1842 1.7012 0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5695 -0.6433 0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8695 -1.2449 -0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8887 0.0606 0.7825 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5635 1.5768 -0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5178 -0.9294 -0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5605 3.4855 -0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8884 2.9284 -0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0084 -0.7568 -0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8860 3.8831 -0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5083 -1.3562 -1.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2035 -2.1137 0.9913 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4811 -2.3366 -1.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1762 -3.0940 0.7952 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5247 0.0953 -1.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8718 -1.4494 0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8150 -3.2053 -0.4398 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9047 0.2548 -1.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2517 -1.2899 0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7681 -0.4379 -0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3940 0.8765 -0.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0521 -0.8340 -1.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3019 -1.9434 0.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7967 4.2589 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9264 3.2304 -0.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1318 4.9375 -0.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2504 -0.6987 -2.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7223 -2.0339 1.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0470 2.2715 0.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9761 -2.4256 -2.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4378 -3.7692 1.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8618 0.6422 -1.9549 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4818 -2.1146 1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5723 -3.9688 -0.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3067 0.9188 -2.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9241 -1.8287 1.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8425 -0.3136 -0.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 36 1 0 0 0 0 2 9 2 0 0 0 0 3 11 2 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 12 2 0 0 0 0 6 8 1 0 0 0 0 6 14 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 10 18 2 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 12 28 1 0 0 0 0 13 16 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 17 1 0 0 0 0 14 31 1 0 0 0 0 15 17 2 0 0 0 0 15 32 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 33 1 0 0 0 0 18 20 1 0 0 0 0 18 34 1 0 0 0 0 19 21 2 0 0 0 0 19 35 1 0 0 0 0 20 24 2 0 0 0 0 20 37 1 0 0 0 0 21 24 1 0 0 0 0 21 38 1 0 0 0 0 22 25 1 0 0 0 0 22 39 1 0 0 0 0 23 26 2 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 27 2 0 0 0 0 25 42 1 0 0 0 0 26 27 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 M END > 68950731 > 0.8 > 1 26 22 21 17 14 7 28 11 27 16 30 20 25 9 24 12 5 29 31 13 3 15 6 19 4 18 23 2 10 8 > 42 1 -0.53 10 0.12 11 0.49 12 -0.15 13 0.2 14 -0.15 15 -0.15 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.15 3 -0.57 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.45 37 0.15 38 0.15 39 0.15 4 -0.29 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 0.12 6 0.03 7 0.03 8 0.05 9 0.62 > 4 > 7 1 1 donor 1 2 acceptor 1 3 acceptor 6 10 18 19 20 21 24 rings 6 16 22 23 25 26 27 rings 6 4 5 6 7 8 9 rings 6 5 6 12 14 15 17 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 041C1ACB00000001 > 105.9719 > 35.545 > 10254770 206 16966321194215900138 10411042 1 18266178512470009651 10595046 47 18261116279594711198 11101153 10 18264496251047406036 11796584 16 18197778796344725802 11809386 21 18408316670800653386 12107183 9 17755574942000604666 12236239 1 17676775249918914920 12553582 1 18335136553095842675 12616971 3 17386291983121319928 12788726 201 18333726935759566419 13140716 1 18411979191715330601 13540713 4 18129360726637263688 13690498 29 18342178890321177686 13757389 114 18265905648307142197 13782708 43 17989203768227381062 13911987 19 17973710399725768605 14114206 34 18114445826158157495 14251757 5 18410010992559918117 14347332 77 18411418444541639358 14508225 48 18337663222194765269 14790565 3 17619633484078069705 14866123 147 18411420588526898763 15131766 46 15505518085540028989 15183329 4 17530679897463154766 15250474 111 18188197694595588306 15461852 350 18412269429184597022 15463212 79 17969221127248726457 1577012 14 18114187407193788590 15842332 3 17677879146191154218 15876981 60 18334301967387199044 15927050 60 18123467177483768923 16087824 20 18338233757989190157 1813 80 18128268963525686527 19301676 85 17045720244524755502 19427546 20 18335704927091668812 20101258 96 18337401525368346793 20511986 3 18041553634218143828 20775438 99 17117731083690779367 20871999 31 18335140895091123834 21033650 10 18120965865887027846 21236236 1 18410576167000255250 21703447 108 18267575987380125400 22182313 1 18059557123320640760 23402539 116 18334014965409654022 23536364 44 18263342794814645207 23559900 14 18343012264823332984 24771750 20 16673318422281829165 249057 25 17821732741638008388 255183 451 17981044425587222023 2838139 119 13696134241802055622 329604 57 18335706087207579302 335352 9 18410853266475975293 3388396 114 17826535519402076236 3610482 184 17969527951655025612 44062 13 18341615863232534990 497634 4 17967813851244438382 5171179 24 18200586024732573625 5309563 4 18267021846346956295 5969126 39 18412542145567748782 6700243 42 17842593770729297012 6823239 73 18271513256951586912 70251023 43 18266175209465839211 7237137 82 18408044000453950756 7970288 3 18267864058915562119 9658208 31 18199171894160986265 > 533.06 13.54 4.23 1.15 21.96 2.27 -0.14 -7.97 -3.68 -8.51 -0.06 0.29 -0.42 -0.43 > 1183.841 > 281.6 > 2 5 10 $$$$