11474847 -OEChem-04182401243D 53 57 0 1 0 0 0 0 0999 V2000 7.6335 -0.5770 0.2345 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2705 -1.1123 -0.9109 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9285 -2.3916 -0.5419 N 0 0 2 0 0 0 0 0 0 0 0 0 1.0863 -1.1452 -1.2093 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5601 -2.0961 0.8542 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0920 -1.5196 -0.7689 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8543 -0.7055 0.8985 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7244 0.4207 0.2458 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5357 -0.0934 -0.9728 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9109 -2.0515 1.5858 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9218 -1.6471 0.5114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4093 -0.7881 0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9961 1.7469 0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2211 -3.8040 -0.7694 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7903 -0.6003 0.9822 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9100 2.6356 1.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4187 2.0655 -1.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6998 -0.8361 -0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2425 3.8501 0.9822 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7512 3.2799 -1.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6632 4.1722 -0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1351 -0.7725 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0508 5.4705 -0.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7486 0.0977 0.9071 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9087 -1.5827 -0.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1405 0.1581 0.9773 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3004 -1.5223 -0.7511 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9164 -0.6519 0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8970 -2.8565 1.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6672 -1.8026 -1.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7509 -0.4369 1.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5056 0.6449 0.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9183 -0.1104 -1.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3615 0.6003 -1.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9157 -1.3560 2.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1698 -3.0427 1.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4482 -0.7228 0.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6762 -2.4359 0.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3274 -4.4079 -0.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4885 -3.9668 -1.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0342 -4.1951 -0.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9789 -0.3383 2.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3542 2.3956 2.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4500 1.3893 -2.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1815 4.5374 1.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3012 3.5185 -2.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8641 5.3818 -1.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5002 5.8005 0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6465 6.2404 -0.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1711 0.7483 1.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4575 -2.2771 -1.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6070 0.8427 1.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8926 -2.1606 -1.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 4 1 0 0 0 0 2 12 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 14 1 0 0 0 0 4 18 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 29 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 15 2 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 18 1 0 0 0 0 15 42 1 0 0 0 0 16 19 1 0 0 0 0 16 43 1 0 0 0 0 17 20 2 0 0 0 0 17 44 1 0 0 0 0 18 22 1 0 0 0 0 19 21 2 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 26 1 0 0 0 0 24 50 1 0 0 0 0 25 27 2 0 0 0 0 25 51 1 0 0 0 0 26 28 2 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 M END > 11474847 > 0.8 > 1 3 6 5 4 2 > 34 1 -0.18 12 -0.04 13 -0.14 14 0.27 15 -0.15 16 -0.15 17 -0.15 18 0.23 19 -0.15 2 -0.02 20 -0.15 21 -0.14 22 0.05 23 0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.18 3 -0.81 4 -0.41 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 0.27 50 0.15 51 0.15 52 0.15 53 0.15 6 0.27 7 0.18 8 0.14 > 4.2 > 6 1 3 cation 1 4 acceptor 5 2 4 12 15 18 rings 6 13 16 17 19 20 21 rings 6 22 24 25 26 27 28 rings 8 3 5 6 7 8 9 10 11 rings > 28 > 4 > 0 > 0 > 0 > 0 > 1 > 1 > 00AF179F00000001 > 74.8469 > 30.448 > 10006869 2 17975413521845765553 100830 39 18338231554332752976 10165383 225 16972838042545431925 10369192 42 16845296077330314540 10670039 82 18337404790298015492 10937287 8 17472131774413708540 1100329 8 18336554841681465041 11045515 52 18334852865941682469 11059845 2 17469574354223763808 11101153 10 18335991969179782572 11315181 36 17603307072525189474 11477941 20 18413101784692586340 11488393 25 17470734772081592123 11595378 159 18262504928051790642 12107183 9 17468748590689519562 12156800 1 11482760164520750285 12166972 35 17240486961131411038 12293681 160 18115569458512269109 12403259 226 18272645762433364032 12788726 201 18188480285777947019 13149001 5 18118375511149910973 13257819 101 14332586440666599611 133893 2 17902804294782206121 13540713 4 17608363877432062659 13583140 156 18059005091353700062 138480 1 15383872057365014145 14142880 1 18270409278721054241 14508225 48 18411691119378475333 14713325 29 18268995289181565872 14955137 171 18264784314641150899 15230672 131 17544211376571404766 15419008 47 18273210911711085488 15439362 3 17832419070920677881 15463212 79 17973726878644045960 15849732 13 18272657853352189403 15876981 60 18259991470314286732 15961568 22 18337386175699017272 16087824 20 18265333916311196741 17349148 13 17385730201056598982 17844677 252 18412268320618907970 17980427 23 17631741594513123439 1813 80 18200049450616168439 18927931 339 18410298016497543494 20101258 96 18411423916272218744 20600515 1 18271824444438009127 21033648 29 17702930466953886450 21033650 10 18045810917771671806 21304253 13 18411987975139540257 21304303 172 18343588434875586137 21304303 282 17686020965449778197 2132832 1 18040723592917033500 21344244 246 17835786870308656557 21796203 349 17902266560038779395 21927370 108 18336281101581613219 22956985 138 17395865717926107026 23402539 116 18410570704065995103 23557571 272 18411703162208128502 23559900 14 18341322366542441450 23845131 108 17546177307445338649 249057 25 17749398040789758708 25019877 29 17346046584832497519 283562 15 18335137549064025011 3418910 222 18262532493743149092 469060 322 18336845120670557729 508706 21 18268985385272448032 550186 7 18199474277248834614 6700243 42 17914087307075978228 7399639 24 18201708592461790162 81228 2 18265631909103601043 > 562.27 12.03 5.37 1.27 25.15 8.74 0.04 -9.89 1 -5.69 -0.8 -0.51 0 0.44 > 1228.461 > 307.1 > 2 5 10 $$$$