16832722 -OEChem-04242416553D 44 47 0 0 0 0 0 0 0999 V2000 -2.7880 0.2427 2.3309 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0625 -0.2170 0.3559 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3031 -1.8846 1.5952 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6525 -0.7475 -0.8829 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0565 1.7346 -0.7478 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1119 0.0170 0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3023 1.4576 -0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8249 -2.7037 0.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4934 -2.1206 -0.6531 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2333 2.2645 -0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4455 -0.5238 1.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5790 2.0050 -0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6739 -4.0757 0.7809 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0014 -2.9367 -1.6768 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4407 3.6187 -0.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7866 3.3592 -0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1829 -4.8785 -0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8462 -4.3098 -1.4746 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7174 4.1660 -0.7478 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1791 1.2481 0.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8014 1.7682 0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9384 1.3101 1.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7248 0.6938 -0.8333 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7891 0.2635 0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2435 0.8178 1.5035 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0298 0.2015 -0.8228 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5576 -0.7702 -0.8625 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5247 -2.3071 2.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4235 1.3880 0.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9316 -4.5253 1.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7369 -2.5078 -2.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6149 4.2563 -1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7809 3.7851 -0.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0614 -5.9465 -0.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4634 -4.9356 -2.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8792 5.2202 -0.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4267 2.1926 1.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5264 1.7391 2.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1547 0.6324 -1.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8303 0.8687 2.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3912 -0.2159 -1.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5836 -1.1029 -0.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6075 -0.0166 -1.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9858 -1.6541 -1.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 24 1 0 0 0 0 2 27 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 28 1 0 0 0 0 4 6 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 21 2 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 10 1 0 0 0 0 7 12 2 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 9 14 2 0 0 0 0 10 15 2 0 0 0 0 12 16 1 0 0 0 0 12 29 1 0 0 0 0 13 17 1 0 0 0 0 13 30 1 0 0 0 0 14 18 1 0 0 0 0 14 31 1 0 0 0 0 15 19 1 0 0 0 0 15 32 1 0 0 0 0 16 19 2 0 0 0 0 16 33 1 0 0 0 0 17 18 2 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 37 1 0 0 0 0 22 25 1 0 0 0 0 22 38 1 0 0 0 0 23 26 2 0 0 0 0 23 39 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 M END > 16832722 > 0.8 > 1 15 2 9 7 12 10 14 13 5 11 16 4 3 6 8 > 41 1 -0.57 10 0.18 11 0.63 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.09 21 0.3 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 -0.15 27 0.28 28 0.37 29 0.15 3 -0.55 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.06 38 0.15 39 0.15 4 -0.63 40 0.15 41 0.15 5 -0.63 6 0.36 7 0.09 8 0.12 9 0.18 > 4 > 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 6 20 22 23 24 25 26 rings 6 3 4 6 8 9 11 rings 6 7 10 12 15 16 19 rings 6 8 9 13 14 17 18 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0100D8D200000001 > 92.3235 > 45.705 > 10050765 1 17474101004936603181 10483366 6 18268691940485543935 107951 10 17896046437960357251 11014199 57 18049441749420658362 11069576 57 16758308484632898214 11370993 144 17775294880491332656 11524674 6 18199461078677085964 11552529 35 17843689008885445224 11720765 8 17051302959627831959 12107183 9 17834412481334099835 12156800 1 15580969734571221625 12553582 1 17760652868231792718 12597179 24 18192153690113455657 12788726 201 18115599294964408549 13004483 165 18122334946509717313 133893 2 17407681710176227881 13540713 4 17322681769664998973 13785724 45 17833565860968816671 138480 1 16969980364242150126 14114206 34 17386556002971144754 14251757 5 18410859850197077284 14659021 117 18118953927085405858 14844126 61 18335411404953031272 14856354 85 17023198080653389424 15042514 8 18336548325930473745 15230672 131 18191872211528021966 15927050 60 18053377704969549701 16719943 64 18266737987646825142 16988056 13 10726120148540900410 20028762 73 18413390960882982557 20775530 9 17692248955828846386 21033648 29 18199735978149492336 21133410 230 17758161091711622139 21133410 52 16254742085766951604 21133665 82 18124877851223900854 21421861 104 16897948648005036579 23419403 2 17256288889270278233 23598288 3 18041855011397973485 23728640 28 18408035213088000033 238918 7 18340217284542237031 249999 5 17690557490623902789 3027735 51 18271230669467459575 3298306 158 17979070483722229838 3383291 50 18410003351902691515 3411729 13 17688305695189795241 4015057 19 17274240821522517856 484985 159 18262223512999289806 5080951 261 17896856851925647604 508706 21 18342181072571337278 5265222 85 18265627485445815036 5385378 56 17908708328537101057 56633871 153 18053955222719582147 613672 6 17690255519878450986 9981440 41 18264210201740296009 > 528.97 9.35 6.3 1.54 21.01 5.47 -0.48 -3.58 -0.49 -8.54 2.01 -0.21 0.55 1.39 > 1171.055 > 280.6 > 2 5 10 $$$$