60006798 -OEChem-04182401013D 45 49 0 0 0 0 0 0 0999 V2000 4.2127 -3.6910 -0.6118 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6983 2.8918 0.5273 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8332 1.5339 0.0998 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4446 3.3081 -1.4120 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8258 -1.0133 0.3281 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8033 -1.9110 0.2999 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0165 2.1953 1.7688 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8212 0.9289 1.7685 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4100 2.1917 2.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6048 2.5616 -0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0359 0.1538 -0.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2022 1.2458 -0.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3789 0.2590 -0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7413 -1.1991 -0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4753 1.9341 -1.8803 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3904 2.9658 -2.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3242 1.3206 -0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5408 -1.8440 -0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1615 -1.2581 0.6672 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0605 -0.2567 0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6068 1.0770 0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1930 -1.8434 -1.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1292 -2.4683 0.8824 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5034 -0.4314 0.9966 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4334 -2.4672 -1.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3695 -3.0922 0.7492 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0216 -3.0917 -0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2152 2.2741 2.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5366 0.1513 2.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2101 0.5646 0.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1947 2.6744 1.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5250 2.2634 3.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2608 3.6732 0.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3040 1.6922 -2.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0146 2.3234 -0.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2573 3.5625 -3.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4162 -2.2758 0.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3339 1.8828 0.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7489 -1.3679 -2.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6385 -2.4755 1.8529 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1408 -0.1614 0.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7729 0.2019 1.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7329 -1.4676 1.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9410 -2.4680 -2.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8286 -3.5773 1.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 2 33 1 0 0 0 0 3 10 1 0 0 0 0 3 12 2 0 0 0 0 4 10 2 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 19 1 0 0 0 0 6 14 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 16 2 0 0 0 0 15 34 1 0 0 0 0 16 36 1 0 0 0 0 17 21 2 0 0 0 0 17 35 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 20 2 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 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 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 27 2 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 M END > 60006798 > 0.8 > 1 9 11 8 15 13 2 10 6 4 17 12 14 7 3 16 5 > 42 1 -0.19 10 0.72 11 -0.05 12 0.36 13 -0.2 14 0.23 15 -0.15 16 0.16 17 -0.11 18 0.05 19 -0.18 2 -0.67 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 0.14 25 -0.15 26 -0.15 27 0.19 28 0.1 29 0.1 3 -0.62 30 0.1 31 0.1 32 0.1 33 0.4 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 44 0.15 45 0.15 5 0.6 6 -0.71 7 0.07 8 -0.2 9 -0.2 > 4.6 > 8 1 2 donor 1 3 acceptor 1 6 acceptor 4 2 3 4 10 cation 5 5 6 11 13 14 rings 6 18 22 23 25 26 27 rings 6 3 4 10 12 15 16 rings 6 5 13 17 19 20 21 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0393A18E00000001 > 73.521 > 40.706 > 107951 10 15724212177050703292 11578080 2 17313933109353162439 11582403 64 16629676400171479704 11725454 13 16557906886822763417 12156800 1 14709778504311147528 12293681 160 16394060542191310148 12403259 226 17977383837270554366 12422481 6 18266152025221611928 12633257 1 17459739505226262489 12741549 16 17199935666566113010 12788726 201 17464264828814631355 12839892 36 18050003591277720843 13140716 1 18120373417591905985 133893 2 18122940644066992121 13402501 40 18410570666038712274 14178342 30 18194118744803882167 14739800 52 17489873747937809057 14790565 3 16893147595785524397 15274700 242 17172321647753646216 15420108 30 18129369552910860766 1979834 28 18410009982999893889 20510252 161 17543636326997848966 20600515 1 17766019206550996757 20739085 24 18041559264292761820 21033648 29 17128719207998606147 21792934 111 18335992996204071785 21859007 373 17750781166098606997 22182313 1 18115574973055228757 23366157 5 18114474456331336679 23419403 2 18195796384588630900 23559900 14 18260841388723984315 23728640 28 17547563138693066554 27425 322 15579526367935620252 3411729 13 18343018908446091395 3493558 16 17272013051612270217 352729 6 17686345669346097743 4409770 3 17248642855229440421 465052 167 17531524394690260993 5104073 3 18341629101171068115 5171179 24 18124296230135079101 5265222 85 18051140490912871780 5385378 56 18271814552759048825 58807428 26 18266171919040705985 7064713 232 18053086608933871160 7364860 26 18339938077382001471 84936 31 17918269835879868318 > 523.47 9.33 4.7 1.81 12.09 0.9 -0.09 0.73 5.81 -6.92 -1.15 -1.92 -1.23 2.33 > 1163.573 > 281.3 > 2 5 10 $$$$