57338792 -OEChem-04262408233D 36 38 0 0 0 0 0 0 0999 V2000 -2.4979 -2.5893 -0.2022 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2196 -0.4251 -0.1402 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2081 2.3610 0.0259 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1110 2.1064 0.0348 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1083 0.1720 -0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9952 1.2424 -0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1678 0.7736 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6125 -1.1380 -0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3823 1.0830 -0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4436 0.1041 -0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0010 -1.3199 -0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8690 -0.2269 -0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6600 3.7325 0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7950 -0.7135 -1.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3269 0.2727 1.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0298 -1.3625 -1.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5616 -0.3760 1.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9130 -1.1937 -0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7522 -3.2405 1.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0427 0.7377 -0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0548 -1.9947 -0.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0011 1.9703 -0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2436 3.9337 -0.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2030 4.4023 0.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2732 3.8629 0.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1228 -0.8539 -1.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0694 0.9032 1.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3040 -1.9982 -1.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2492 -0.2454 1.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8745 -1.6988 -0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1520 -4.2362 0.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4913 -2.6833 1.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8256 -3.3496 1.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0828 0.3961 -0.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8929 1.3659 -0.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9185 1.2947 0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 19 1 0 0 0 0 2 12 1 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 13 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 21 1 0 0 0 0 9 12 1 0 0 0 0 9 22 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 12 2 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 16 1 0 0 0 0 14 26 1 0 0 0 0 15 17 2 0 0 0 0 15 27 1 0 0 0 0 16 18 2 0 0 0 0 16 28 1 0 0 0 0 17 18 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 M END > 57338792 > 0.6 > 3 5 4 2 1 > 26 1 -0.36 10 0.05 11 0.08 12 0.08 13 0.26 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.28 2 -0.36 20 0.28 21 0.15 22 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 0.31 30 0.15 4 -0.71 6 -0.15 7 0.23 8 -0.15 9 -0.15 > 3 > 6 1 1 acceptor 1 2 acceptor 1 4 acceptor 5 3 4 5 6 7 rings 6 10 14 15 16 17 18 rings 6 5 6 8 9 11 12 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 036AEBA800000003 > 70.6556 > 30.543 > 10319926 262 18125135179999741666 10906281 52 18199767902440403933 11646440 116 18273221868246542857 11680986 33 18269270347461662905 116883 192 18341335509189800932 11833330 49 18335137553448981060 12035758 1 18411991260620612819 12236239 1 17530966848248380486 12363563 72 18337114582798281594 12553582 1 18336255782327461634 12714826 92 17967525757722994269 12788726 201 18335143034048277632 13140716 1 18338799021505144993 13583140 156 14261339245957686150 13862211 1 18410849945896802847 14022347 108 18336271162678948218 14115302 16 18186527604661122110 14386348 63 18273215283634279822 14790565 3 18337964367985132277 15042514 8 18408890611670129259 15099037 51 18409165498478055885 15196674 1 18411417357899121591 15848700 24 18343014493204081524 15880784 105 16702294667988288118 15885798 251 18411136930815511241 16752209 62 18189047603628744289 16945 1 18337675221774155749 17492 89 18051973911709451943 17804303 29 18408324414842549975 1813 80 17894914018604577524 19049666 15 17771345267204760236 19141452 34 18060415824579607215 19591789 44 17619922655746444129 200 152 15647052634311210668 20028762 73 18201439246605456511 20510252 161 18128251194961354280 20600515 1 18412269427908425140 20645477 70 17833540572422651343 21267235 1 18410863143856510727 21279426 13 18052256198439464173 21285901 2 18129669586456770453 221490 88 18119254110211819515 23184049 29 18337109097887096086 23366157 5 17826229880543302445 23402539 116 18272641321447859389 23557571 272 18200315420982408572 23559900 14 18412265043368801404 2748010 2 18268704077197692005 3004659 81 18187368727193998086 3084891 72 18337952290557551799 314173 41 18335986457966036674 3178227 256 18262533537430121601 335352 9 18410573981621459781 34934 24 18411410713569130758 474 4 13828690268947002106 5104073 3 18339923830437443587 5902787 121 18262794193792967338 7364860 26 17908423902352933208 81228 2 18269006305562086352 8809292 202 18408325509737762347 8863177 126 17751939144794449867 9709674 26 18194962070422898359 9981440 41 12420445202837607291 > 389.89 8.95 3.13 0.9 3.12 0.84 0.04 -3.85 0.23 -2.64 0.46 0.73 -0.3 0.8 > 856.156 > 215.1 > 2 5 10 $$$$