5488631 -OEChem-04252411293D 56 60 0 1 0 0 0 0 0999 V2000 -4.7603 2.3643 0.1471 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8691 0.4208 0.9434 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.8734 -0.6042 0.9740 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2626 -1.2490 0.1117 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2514 -0.1279 -0.2854 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2986 -2.0838 -1.0852 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2117 0.0237 2.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8334 -1.7363 1.4384 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5677 0.5327 0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9196 1.0018 1.8931 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5486 0.8966 -1.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2954 -3.1494 -0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8715 1.2380 -0.8095 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9775 1.3331 0.6785 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3594 -2.5338 0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9481 0.7067 -0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8120 -2.7717 -1.8859 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5684 -0.6205 0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3720 1.2995 -0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8745 0.9473 0.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8941 -0.1406 -0.4168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5070 2.2834 -1.5017 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6688 -2.6799 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4913 1.9926 -0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8104 2.6565 -1.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8106 -1.9620 0.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0275 -0.6194 -0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8396 -1.4285 -1.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2055 -0.7757 2.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9591 0.5398 2.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6475 -1.3499 2.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2859 -2.4327 2.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5077 1.9465 1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4384 1.2451 2.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5144 0.4825 -2.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1362 1.8181 -1.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7676 -3.9149 -0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7402 -3.6639 -1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6293 2.2961 0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4760 1.5534 1.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6007 0.6726 -1.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4583 -3.3704 -1.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3877 -3.4380 -2.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4347 -2.0444 -2.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6238 -0.7388 1.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1552 -1.5352 -0.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6212 1.9980 -1.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6634 1.7453 0.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4329 0.4696 1.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8020 -0.3938 0.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0187 -0.4334 -1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9795 2.8165 -2.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4171 -2.2232 0.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0216 -3.2584 -0.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2783 3.4705 -1.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0294 3.1014 -0.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 56 1 0 0 0 0 2 5 1 0 0 0 0 2 10 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 26 1 0 0 0 0 5 11 1 0 0 0 0 5 27 1 0 0 0 0 6 12 1 0 0 0 0 6 17 1 0 0 0 0 6 28 1 0 0 0 0 7 10 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 15 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 13 2 0 0 0 0 9 20 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 15 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 22 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 23 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 21 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 21 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 24 2 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 25 2 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 25 1 0 0 0 0 25 55 1 0 0 0 0 M END > 5488631 > 0.8 > 1 3 2 > 23 1 -0.53 10 0.27 11 0.14 12 0.14 13 -0.14 14 0.27 15 -0.28 2 -0.81 20 -0.15 22 -0.15 23 -0.3 24 0.08 25 -0.15 3 0.14 49 0.15 5 0.27 52 0.15 53 0.15 54 0.15 55 0.15 56 0.45 8 0.14 9 -0.14 > 4.2 > 7 1 1 donor 1 2 cation 4 16 18 19 21 rings 6 2 3 4 5 7 10 rings 6 3 4 5 9 11 13 rings 6 3 4 6 8 12 15 rings 6 9 13 20 22 24 25 rings > 25 > 4 > 0 > 0 > 0 > 0 > 1 > 3 > 0053BFF700000001 > 79.2151 > 37.137 > 10165383 225 18341055108113410305 105312 117 18338233769713224572 107951 10 18114188501466658522 10863032 1 18411413990576183387 10948715 1 18190176793580645537 11578080 2 18126876852523048567 12293681 4 18130794425401812856 12403814 3 18267590285030601026 12422481 6 18194992775159961355 12592029 89 18192148201160842114 12597179 24 18341611456332527303 12643181 29 18341336570980698766 12714826 92 18270959176015746114 12788726 201 18114450275158986842 13004483 165 18051122893671665646 13009979 54 17695083471336305251 13583140 156 17917141814802591232 13681431 1 16973623067934876935 14251751 93 18408318900157412922 14713325 29 18409731776572435847 15163728 17 18048036268148587052 16752209 62 18129366237512723046 16945 1 18114448011848378001 17357779 13 18055054709025135591 17492 54 17897135041188781789 1813 80 17977964684394707974 21236236 1 18411136961054037503 21330990 113 18200887282465552203 21756936 100 17240483602847105360 22182313 1 18194990503101272623 22907989 373 18338506568549938508 229495 10 16984326169391781721 23227448 37 18334575711786448206 23419403 2 17345181405987303905 23559900 14 18269548515340014088 238 59 17543321893027372805 2748010 2 18117861914465188291 3380486 145 18267888162613710785 350125 39 18270403909268076898 3729539 64 17907871600251342686 4340502 62 18129395821378917617 44062 13 18408605838691467002 5104073 3 18335973251780573568 559249 180 18411134715572638402 6669772 16 18117275852628791146 81228 2 18044917207231922993 > 503.64 8.38 3.46 1.61 11.94 1.34 -0.32 -2.96 0.45 -4.38 1.4 -0.19 0.06 0.92 > 1094.047 > 272.1 > 2 5 10 $$$$