52912189 -OEChem-09272321113D 52 56 0 1 0 0 0 0 0999 V2000 -1.9839 1.8344 -1.0493 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9612 -1.7334 -0.5750 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1184 0.0288 -0.1014 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7225 -0.9147 -0.5591 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1711 -2.9287 0.3830 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4374 -3.0174 1.1261 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8786 1.1456 0.8515 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8865 1.1876 0.6299 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5060 -1.4364 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9064 0.3399 -1.2362 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1861 -0.9615 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8122 -2.6679 0.5129 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7763 -1.8405 -0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7605 -1.8210 0.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2624 0.2676 -0.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9992 0.2101 -2.2953 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1755 1.4635 -0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5188 -0.2050 0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8446 -3.4340 1.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0914 -1.4192 0.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6034 0.6397 -0.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9098 0.1499 0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7018 2.7350 -0.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9338 -0.5803 -0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5605 1.2387 0.7853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9671 3.7453 0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1168 2.1535 1.7204 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0070 -1.8295 -1.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9595 2.3594 1.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6875 3.4574 1.5324 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3801 1.8331 -2.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0166 0.5372 -1.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6382 -3.7622 0.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3968 0.9896 -1.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9600 1.0710 -2.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8747 -0.6900 -2.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0086 0.2206 -1.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8129 -2.0778 1.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0467 -4.3963 1.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1430 2.9511 -1.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6134 4.7554 0.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6822 1.8768 2.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9515 -2.6952 -0.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9449 -1.8941 -1.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1858 -1.8958 -1.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7125 3.1807 0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6457 2.7461 2.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0429 2.0525 2.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9059 4.2291 2.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5349 1.5602 -3.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2138 1.1446 -2.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7044 2.8437 -2.6818 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 31 1 0 0 0 0 2 13 2 0 0 0 0 3 8 1 0 0 0 0 3 24 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 33 1 0 0 0 0 6 14 1 0 0 0 0 6 19 2 0 0 0 0 7 17 1 0 0 0 0 7 27 2 0 0 0 0 8 25 2 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 32 1 0 0 0 0 11 14 1 0 0 0 0 11 15 2 0 0 0 0 12 19 1 0 0 0 0 14 20 2 0 0 0 0 15 21 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 23 2 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 39 1 0 0 0 0 20 38 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 23 40 1 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 26 30 2 0 0 0 0 26 41 1 0 0 0 0 27 30 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 M END > 52912189 > 0.8 > 1 23 4 26 16 20 7 17 8 12 19 9 14 25 18 15 10 11 21 3 24 5 13 22 2 6 > 37 1 -0.36 10 0.44 12 0.12 13 0.69 14 0.31 15 -0.15 17 0.17 18 0.05 19 0.16 2 -0.57 20 -0.15 21 0.08 22 -0.05 23 -0.15 24 -0.04 25 0.11 26 -0.15 27 0.16 28 0.18 29 0.18 3 -0.02 30 -0.15 31 0.28 33 0.37 34 0.15 38 0.15 39 0.15 4 -0.48 40 0.15 41 0.15 42 0.15 49 0.15 5 -0.55 6 -0.62 7 -0.62 8 -0.41 9 0.12 > 4 > 11 1 1 acceptor 1 2 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 3 8 22 24 25 rings 5 4 5 9 12 13 rings 6 11 14 15 18 20 21 rings 6 6 9 11 12 14 19 rings 6 7 17 23 26 27 30 rings > 31 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0327603D00000001 > 111.8154 > 55.951 > 10165383 225 18188226363522939916 10366900 7 17967825894206050899 11456790 92 18190468168441182648 12107698 1 17989492892145025308 12403259 226 18043525006430812454 12633257 1 18116698794235147920 12925494 130 18121213187305815409 13140716 1 18260831531046319394 13965767 371 17969771064026266540 14848178 96 18337115656297220169 14849402 71 18411421713676721328 14955137 171 18198062465606691206 17349148 13 17095244713686929631 17844677 252 18202290190894016377 18681886 176 18272366417634695386 21033648 144 18333726936017769343 22122407 14 18126584323187456825 22149856 69 18189635972369904947 22182313 1 17822556232243834501 23559900 14 18187936109400863430 34797466 226 17418100940364662125 350125 39 18187370878745935406 474 4 18410292553135158056 495365 180 18272652385252036454 508706 21 17822005372480848381 5104073 3 18408326584054548147 513532 50 17988648510718174964 5895379 119 16700350611319034760 67856867 119 18342171168065093587 6913067 236 17968641831119080293 7808743 9 17898865809819526404 9981440 41 18122620814890053330 > 595.45 11.69 4.26 1.59 10.36 0.21 0.53 4.26 -0.13 -4.28 -1.72 -0.54 0.77 0.56 > 1332.858 > 317.8 > 2 5 10 $$$$