51056470 -OEChem-05052406113D 42 45 0 0 0 0 0 0 0999 V2000 2.2429 0.5323 -2.0025 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8096 0.8218 2.4725 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3618 0.4441 1.5954 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8003 0.1568 -2.8655 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8621 0.1125 -1.0714 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3638 1.9646 1.3330 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1752 -3.7286 -0.1176 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7971 0.2388 0.3817 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6742 1.6302 0.2658 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5147 -0.9181 0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5326 -0.0648 0.5204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6328 -1.9756 0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6627 -1.4346 0.4224 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9104 -0.7663 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4302 0.4803 0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3912 1.4942 0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5786 0.8900 0.7284 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9869 -3.3570 0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9909 0.6825 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8890 0.6616 -0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0848 -4.4550 0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2464 0.5129 -1.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0434 0.6596 1.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7803 0.0543 0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3718 1.4397 -1.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3510 0.4673 0.7168 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5542 0.3204 -1.5592 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6064 0.2977 -0.6439 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1546 0.2250 0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7459 1.6104 -1.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6373 1.0031 -0.4303 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5914 -1.9852 0.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5380 -1.6359 -0.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7813 2.3974 0.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5861 -4.4427 1.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8075 -4.2916 -0.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3852 -5.4324 -0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4241 -0.5512 1.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6914 1.9178 -1.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8488 -0.2467 1.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1220 2.2157 -2.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7073 1.1362 -0.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 6 17 2 0 0 0 0 7 18 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 9 15 1 0 0 0 0 9 16 2 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 13 2 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 13 32 1 0 0 0 0 14 15 2 0 0 0 0 14 33 1 0 0 0 0 15 20 1 0 0 0 0 16 34 1 0 0 0 0 17 19 1 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 27 1 0 0 0 0 23 26 2 0 0 0 0 24 29 1 0 0 0 0 24 38 1 0 0 0 0 25 30 2 0 0 0 0 25 39 1 0 0 0 0 26 28 1 0 0 0 0 27 28 2 0 0 0 0 29 31 2 0 0 0 0 29 40 1 0 0 0 0 30 31 1 0 0 0 0 30 41 1 0 0 0 0 31 42 1 0 0 0 0 M END > 51056470 > 0.8 > 1 21 25 20 30 14 23 22 7 6 26 10 3 28 4 11 27 17 9 12 29 13 5 24 18 16 2 19 15 8 > 39 1 -0.19 10 -0.2 11 -0.24 12 -0.09 13 -0.15 14 -0.11 15 0.14 16 0.4 17 0.57 18 0.6 19 0.09 2 -0.19 20 0.03 21 0.06 22 0.19 23 0.19 24 -0.15 25 -0.15 26 0.19 27 0.19 28 0.19 29 -0.15 3 -0.19 30 -0.15 31 -0.15 32 0.15 33 0.15 34 0.06 38 0.15 39 0.15 4 -0.19 40 0.15 41 0.15 42 0.15 5 -0.19 6 -0.57 7 -0.57 8 0.29 9 -0.62 > 4 > 7 1 6 acceptor 1 7 acceptor 3 8 9 16 cation 5 8 10 11 12 13 rings 6 19 22 23 26 27 28 rings 6 20 24 25 29 30 31 rings 6 8 9 10 14 15 16 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 030B0F5600000001 > 79.7038 > 35.628 > 10165383 225 18408325475857708333 102385 1 17763742496312408433 10670039 82 18337678503208856485 10835480 77 18059573663519610344 11135926 11 18411415078294782935 11646440 116 18201726162883250945 11719270 70 18335693898106334499 11796584 16 18412268368048456926 11991303 11 18041282157783269531 12236239 1 17385442128804192064 12516196 113 9151170961393107657 12597179 24 18273500074141581871 13533116 47 18130509617999673262 13540713 4 17985544704597373400 13540713 5 17840871764275245737 13617811 41 18408045095882062605 14294032 229 18187637003952395429 15131766 46 16155135999829021284 15183329 4 16988842761606192469 15301273 46 11602815792186796381 15361156 5 17917149528041979204 15775530 1 17338980259460076585 15849732 13 17894632556417719180 15927050 60 18412820300857564607 15961568 22 17313387782331370037 173720 79 18186517696082042034 18681886 176 18260547861742311677 19315092 285 14404352629653210926 19841028 212 14189027622501624892 20505436 4 17676488384858624378 20554085 129 18342446028665698099 20771845 171 17822298937537555639 21344244 181 17703519826197539559 21521239 73 16989123136786393535 21781051 124 18189068602125002507 21859007 373 18189035564894196132 22122407 14 16443361857195940357 22149856 69 18264786389653316753 2260408 40 13046783415377875873 22956985 138 17754446859623018187 23559900 14 18201163251974651952 23569914 152 16406191501484101997 23569943 247 17201376069769485767 23576562 1 18042975461139206085 249057 3 18335146418909976140 3103668 31 18121490517971505687 3178227 256 18410302419429463473 335352 9 18412823611780496764 340366 18 18262242238724228636 3411729 13 18041275457602412387 4015057 19 16773795947612306787 404807 14 14831950471868415845 4058900 60 18188494554376573099 4073 2 17060050501389945396 4325135 7 17458065967852888077 5265222 85 18263088875556671260 5385378 56 18339083675348738923 5486654 2 18411418410793765665 57527295 17 17200543744241442734 59520757 100 18261672688329577051 59755656 215 18343019965245416077 59755656 520 18409157831824737351 6669772 16 18273214162532310743 6679774 75 18041829632780075378 9658208 31 18341608273904328731 > 579.9 17.61 2.89 1.55 9.57 5.34 -0.43 -10.2 -2.99 1.68 -0.08 -2.51 -0.65 0.88 > 1305.287 > 305.8 > 2 5 10 $$$$