463108 -OEChem-04262404493D 40 43 0 0 0 0 0 0 0999 V2000 -0.8980 -0.4686 -0.3041 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3448 0.0133 -0.5824 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3864 -0.7529 -0.4469 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7507 -0.2453 1.7686 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1965 -1.1493 1.1720 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2012 1.8578 -0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5357 2.2496 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5317 1.2673 0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0496 0.4949 -0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1639 -0.0566 -0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8130 2.8283 -0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8269 3.6121 0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1483 -1.1121 -0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5059 4.1771 -0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8110 4.5681 0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8111 -2.3857 0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0977 -0.3172 0.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4690 -0.8271 0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8095 -3.3535 0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3307 -1.7201 -0.4211 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0960 -3.0224 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8339 -0.9111 -1.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1154 -1.3893 -1.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9379 -1.7475 -0.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4358 -1.6098 0.8892 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5635 1.5525 0.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8503 2.5582 -0.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8481 3.9406 0.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2942 4.9232 -0.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0485 5.6190 0.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8118 -2.6491 0.7193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5863 -4.3632 0.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3171 -1.4109 -0.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8900 -3.7602 -0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2010 -0.6344 -2.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8398 0.0839 2.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3973 -0.5235 2.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4728 -1.4826 -2.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9403 -2.1224 -0.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0376 -1.8754 1.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 1 10 1 0 0 0 0 2 9 1 0 0 0 0 2 17 2 0 0 0 0 3 13 1 0 0 0 0 3 20 2 0 0 0 0 4 17 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 5 18 1 0 0 0 0 5 25 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 11 2 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 8 10 2 0 0 0 0 8 26 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 27 1 0 0 0 0 12 15 1 0 0 0 0 12 28 1 0 0 0 0 13 16 2 0 0 0 0 14 15 2 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 19 1 0 0 0 0 16 31 1 0 0 0 0 17 18 1 0 0 0 0 18 22 2 0 0 0 0 19 21 2 0 0 0 0 19 32 1 0 0 0 0 20 21 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 22 23 1 0 0 0 0 22 35 1 0 0 0 0 23 24 2 0 0 0 0 23 38 1 0 0 0 0 24 25 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 M END > 463108 > 0.6 > 2 25 12 29 20 17 27 7 18 1 14 11 31 22 8 13 10 19 5 16 26 4 24 21 15 30 6 23 3 9 28 > 38 1 -0.62 10 0.31 11 -0.15 12 -0.15 13 0.31 14 -0.15 15 -0.15 16 -0.15 17 0.41 18 0.4 19 -0.15 2 -0.63 20 0.16 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.16 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.62 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.4 37 0.4 38 0.15 39 0.15 4 -0.85 40 0.15 5 -0.62 8 -0.15 9 0.49 > 3 > 9 1 3 acceptor 1 4 donor 1 5 acceptor 3 1 2 9 cation 3 2 4 17 cation 6 1 6 7 8 9 10 rings 6 3 13 16 19 20 21 rings 6 5 18 22 23 24 25 rings 6 6 7 11 12 14 15 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0007110400000002 > 84.9722 > 46.039 > 10319926 262 18053078663977681338 10369192 42 17343759742650144288 10411042 1 18411139168730790895 10595046 47 18335146346201402606 1100329 8 18410577258750688753 11056379 131 18267029349522050892 11265709 11 18409732867710108033 12107183 9 18269571549988049179 12342043 65 17775011133646390078 12516196 113 18410854407998818094 12553582 1 18408040706472549515 12788726 201 18188768345013544467 13140716 1 18413671318477470017 13540713 5 18198080238513632433 13673619 4 17703519826767030206 13782708 43 17774721957714313638 138480 1 15240320910459165201 13955234 65 17764032763160709017 14251757 5 18261674783782091207 14844126 61 18263084314465109289 14848178 96 8755993824648682923 14866123 147 18339928091809937137 15042514 8 18339364054744616397 15230672 131 17472991597540478054 15250474 111 17972030350074061394 15842332 3 17606678020662324890 15927050 60 17764588720997120887 16087824 20 18194120721470702253 16992752 21 18410867577122441486 17138139 8 17676762184217561706 17492 89 18051131699157008131 1813 80 18271814552669351718 18222031 100 18342457083748136863 19427546 20 18263088734266330380 19784866 34 8430330025726678551 1979834 28 17983847071698210120 20101258 96 18410586066900113240 20567600 70 18191019204292604138 20775438 99 17400065865509389539 20832881 197 18260828246023884019 21033648 29 17489293188291672851 21065201 7 18126844898805434990 21120745 212 18340220621516191300 21133410 32 15866066696100153130 21304303 172 18272373036511218145 21796203 349 17976294478787295635 22849341 161 18338816597181129625 23557571 272 18129105515865044100 23559900 14 18266452290917722531 255183 313 17982188733597080697 255183 451 18198068177844435071 3004659 81 18040996271563714854 314173 85 18413392042159829499 3178227 256 18264222310050312433 335352 9 18409728457475086175 3421961 26 18195808689875226537 3504750 166 17610325062504791730 4280585 95 18408595972449630400 4409770 3 18189610532893605357 463206 1 18261392312094536515 613672 6 18339624733374031559 621550 5 17988925565672488912 6669772 16 17477216388859101988 6673363 416 18340504348237446732 6700243 42 17771379455223734276 7399639 24 18201705272552225730 77188 2 18339360876464010365 7970288 3 18410572924464496959 9709674 26 17902510720919993915 9981440 41 17471859099756461529 > 489.58 11.51 5.26 0.99 8.13 6.31 0.08 -15.97 -1.01 -4.57 0.33 1.16 -0.36 0.07 > 1098.481 > 253.6 > 2 5 10 $$$$