44565096 -OEChem-05042401513D 47 51 0 0 0 0 0 0 0999 V2000 -6.1135 -2.9159 -0.3838 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8458 -0.8215 -0.2443 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0848 -1.4773 0.2114 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2845 3.9024 -0.1368 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0065 -0.4014 0.6856 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5837 -1.5876 -0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0629 0.4253 -0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5038 -0.0409 0.5381 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3236 -0.9088 -1.6183 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5577 -1.0661 0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1187 1.2976 0.4953 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2142 -0.6975 0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7993 0.6353 0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7711 1.6515 0.3631 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6170 0.6271 0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0268 -0.6858 0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5229 1.7395 0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3458 -1.2650 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3989 2.6564 -0.9951 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5267 1.9027 0.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1214 -0.9948 -1.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8429 -2.0931 0.9804 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3942 -1.5525 -1.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1157 -2.6508 0.8594 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2966 3.7109 -1.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3741 2.9909 0.8577 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8913 -2.3805 -0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2666 -0.4838 1.7547 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0553 -1.8174 -1.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6851 -2.5159 0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5668 1.1868 0.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7029 0.9022 -0.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7303 -1.9082 -1.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5535 -0.7110 -2.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1385 -0.1936 -1.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8446 -2.1119 0.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8602 2.0891 0.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4899 2.7004 0.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0841 -2.4884 0.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6328 2.5630 -1.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6542 1.2187 1.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7497 -0.3584 -1.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2549 -2.3120 1.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9978 -1.3436 -2.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5036 -3.2947 1.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2433 4.4528 -1.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1717 3.1646 1.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 9 1 0 0 0 0 3 12 1 0 0 0 0 3 16 1 0 0 0 0 3 39 1 0 0 0 0 4 25 2 0 0 0 0 4 26 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 11 14 2 0 0 0 0 11 37 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 38 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 25 1 0 0 0 0 19 40 1 0 0 0 0 20 26 2 0 0 0 0 20 41 1 0 0 0 0 21 23 1 0 0 0 0 21 42 1 0 0 0 0 22 24 2 0 0 0 0 22 43 1 0 0 0 0 23 27 2 0 0 0 0 23 44 1 0 0 0 0 24 27 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 M END > 44565096 > 0.8 > 1 5 3 4 6 2 > 38 1 -0.19 10 -0.15 11 -0.15 12 -0.15 14 -0.15 15 -0.05 16 -0.2 17 0.05 18 0.05 19 -0.15 2 -0.69 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.16 26 0.16 27 0.19 3 0.03 36 0.15 37 0.15 38 0.15 39 0.27 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 0.11 6 0.21 7 0.21 8 -0.11 9 0.27 > 3.8 > 9 1 2 cation 1 3 cation 1 3 donor 1 4 acceptor 4 2 5 6 7 rings 5 3 12 13 15 16 rings 6 18 21 22 23 24 27 rings 6 4 17 19 20 25 26 rings 6 8 10 11 12 13 14 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02A8026800000001 > 80.5301 > 45.765 > 10165383 225 18196658389094751017 10411042 1 18337954627225489235 10595046 47 18333733520824736022 11101153 10 18263369243060203924 11545043 162 17988920051298211250 11809386 21 18335130956663661658 12082328 90 18410857638921806310 12166972 35 17676766595021659351 12236239 1 17488465350783869291 12760667 363 18342739658458021227 12788726 201 18334282167856911643 12954195 1 18340767057135113016 13004483 165 18267291200983155131 131258 43 18047209697892766740 13149001 5 17482570589694971015 13383668 40 16843347613064260206 13540713 4 18200576073863190928 13540713 5 17896586290049503618 13583140 156 14908185222370823787 13631057 29 18410288120776517794 13673619 4 18202286943840919930 13690498 29 18342178869268347364 13757389 114 18192722141709584908 13782708 43 17988923379835230782 140371 6 18188496885752854970 14294032 229 18191308182925990101 14347332 77 18411697703631703958 14508225 48 18336538421757449749 14556957 393 18113627806191246028 14713325 29 18340486673222448873 14790565 3 17475236799787965512 14866123 147 18410010992907779307 14955137 171 18122627421151374219 15131766 46 15216446587335554117 15198563 99 18334850611305821365 15230672 131 17975137544380610342 15250474 111 18114732730116735154 15927050 60 18122624947049660899 16087824 20 18337106758518063253 16090146 7 17168155541443412474 17844677 252 18341898506915071296 1813 80 18199199562529522399 18927931 339 18412549820632329511 19301676 85 17045712543526976934 19427546 20 18334294236472199052 20101258 96 18335427888958885617 21236236 1 18412262813716239792 21267235 1 18338519750279699835 21304303 172 18341897411898740907 21307412 95 17697613091394297846 21424621 283 11242509117325633487 21641784 216 18260840335692327380 21703447 108 18267290097113627336 21756936 100 17059219120529270993 221357 26 18412260675323757746 22182313 1 17845663555696494462 23175994 123 18189891105942689375 23522609 53 17983329115891071592 23559900 14 18189327047286215386 23569914 152 17550359874961607494 23576562 1 18259992565399767188 249057 25 17676207975360402294 255183 451 18051691346117061943 283562 15 18335696144152716811 3004659 81 17968086590110033698 350125 39 18412545418253960424 3610482 184 17896902984026696332 44062 13 18340488859766952028 497634 4 18186236217158446358 5104073 3 18341040844969528480 513202 73 18413393128865878103 5171179 24 18129652131636359105 5969126 39 18341325665077162439 59755656 520 18267299820777393861 7237137 82 18410578370861979140 > 533.43 14.51 4.02 1.1 24.03 2.98 -0.24 -9.37 -3.52 -8.2 -0.31 -0.11 0 0.26 > 1197.485 > 285.4 > 2 5 10 $$$$