644591 -OEChem-03282420303D 28 29 0 0 0 0 0 0 0999 V2000 -1.6339 -1.8732 -0.6341 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4407 1.9084 -0.4574 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2011 -0.2732 0.1209 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3061 -1.3149 0.3978 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1288 0.3684 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6157 -0.2002 0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3218 -0.0242 0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7285 0.7409 -0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1722 1.0184 -0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5602 1.1002 -0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5301 -0.9436 -0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0710 1.3261 0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6524 -1.1972 0.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8079 0.0299 0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8737 -1.2978 -0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4146 0.9718 0.4769 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8160 -0.3400 0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1457 -1.1916 0.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6536 1.9302 -0.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0388 2.0439 -0.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7789 2.3525 0.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1912 -2.1078 0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1836 0.3322 1.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2370 -0.9455 -0.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1686 0.7434 -0.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1859 -2.3193 -0.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1482 1.7171 0.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8619 -0.6160 0.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 8 2 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 18 1 0 0 0 0 4 6 2 0 0 0 0 4 13 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 12 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 13 2 0 0 0 0 7 14 1 0 0 0 0 9 10 2 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 17 1 0 0 0 0 15 26 1 0 0 0 0 16 17 2 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 M END > 644591 > 0.6 > 1 2 3 4 > 25 1 -0.19 10 -0.15 11 0.19 12 -0.15 13 0.16 14 0.14 15 -0.15 16 -0.15 17 -0.15 18 0.37 19 0.15 2 -0.57 20 0.15 21 0.15 22 0.15 26 0.15 27 0.15 28 0.15 3 -0.55 4 -0.62 5 0.09 6 0.43 7 -0.14 8 0.54 9 -0.15 > 3 > 4 1 2 acceptor 1 3 donor 6 4 6 7 9 10 13 rings 6 5 11 12 15 16 17 rings > 17 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0009D5EF00000001 > 52.5368 > 20.297 > 10616163 171 18341332287727354823 10968037 39 18335140911901695463 12107183 9 17690844458298549330 12236239 1 18335422365741140652 12251169 10 18413671309428138149 13167823 11 18410011035330119554 13288520 33 18412827979962469596 15196674 1 18410292510185315978 15242433 33 18410293601233720150 15375462 189 18333728005094990440 15536298 74 18341049709133511248 17804303 29 18201720682499251225 17834072 33 18411139164446301596 1813 80 17530973449169984070 18186145 218 17095518521724809080 19050596 39 18408602569735739768 19422 9 18408887343168127971 200 152 18411698789941931688 20279233 1 15841555179975340068 20281475 54 18410566284349150394 20645477 70 18336827481694013970 21267235 1 18409456902823263562 22485316 2 18408884022994988305 2297311 6 18059586775548044148 23035841 295 18412829058600796918 23402539 116 18413383241676537364 23402655 69 18335137557917463076 23463225 33 18409730642874941711 23557571 272 18272376334824451476 23559900 14 18272643584384278769 26918003 58 17530967990076678832 300161 21 18411130325224193392 3545911 37 18413390921278496464 42 15 18408042905099944972 4214541 1 18411700971891040345 474 4 17677900213338498212 5104073 3 18410573993836410192 542803 24 17240486905370539500 59755656 520 13398627247407929437 77779 3 18411702084102661376 9709674 26 18411426102410916422 > 326.75 11.32 1.6 0.68 4.85 0.05 -0.01 0.66 -0.99 -0.6 0.11 -0.08 0.01 -0.59 > 706.296 > 179.2 > 2 5 10 $$$$