44565093 -OEChem-05052412183D 57 61 0 0 0 0 0 0 0999 V2000 6.5378 -3.8966 0.1749 F 0 0 0 0 0 0 0 0 0 0 0 0 -9.7397 -1.7579 -0.4525 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3693 -0.4379 0.2444 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7658 -1.1538 0.1223 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2230 3.3587 -0.3139 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7968 0.9583 0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3963 0.1964 -1.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3366 0.3761 1.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9244 0.1542 -1.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8668 0.3278 1.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2809 0.9842 0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8292 -0.5224 0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5723 -0.2188 0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6163 2.2046 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1752 -0.1502 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5175 1.0581 -0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2182 2.2579 -0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3216 -1.7044 -0.5344 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9053 0.7441 -0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0262 -0.6232 0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0321 1.6321 -0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1960 -1.4730 0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 2.6096 0.8349 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9263 1.5168 -1.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1405 -1.3216 1.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3804 -2.4433 -0.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2692 -2.1403 1.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 -3.2620 -0.8689 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 3.4404 0.7002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9961 2.3965 -1.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4536 -3.1105 0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1589 1.9946 0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0158 -0.8323 -1.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0966 0.6763 -2.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9943 0.9834 2.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9514 -0.6379 1.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2780 -0.4336 -1.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3243 1.1700 -1.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2698 1.3491 1.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1902 -0.1458 2.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1763 -0.6832 1.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3103 0.4095 -0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0712 -1.1788 0.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1736 3.1368 -0.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2821 3.2186 -0.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0589 -1.6170 -1.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9179 -2.6463 -0.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5500 -2.1385 0.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0273 -2.5264 -0.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5609 2.7301 1.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8040 0.7767 -1.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0119 -0.5768 1.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6574 -2.5735 -1.7009 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0041 -2.0237 1.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6538 -4.0168 -1.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5340 4.2181 1.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7206 2.3499 -2.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 18 1 0 0 0 0 2 49 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 15 1 0 0 0 0 4 20 1 0 0 0 0 4 48 1 0 0 0 0 5 29 2 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 32 1 0 0 0 0 7 9 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 10 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 18 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 15 1 0 0 0 0 13 43 1 0 0 0 0 14 17 2 0 0 0 0 14 44 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 29 1 0 0 0 0 23 50 1 0 0 0 0 24 30 2 0 0 0 0 24 51 1 0 0 0 0 25 27 1 0 0 0 0 25 52 1 0 0 0 0 26 28 2 0 0 0 0 26 53 1 0 0 0 0 27 31 2 0 0 0 0 27 54 1 0 0 0 0 28 31 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 M END > 44565093 > 0.8 > 1 10 13 4 15 20 12 19 14 25 11 24 8 21 18 7 17 5 9 30 23 28 6 26 27 2 16 3 22 29 > 41 1 -0.19 10 0.27 11 -0.14 12 0.27 13 -0.15 14 -0.15 15 -0.15 17 -0.15 18 0.28 19 -0.05 2 -0.68 20 -0.2 21 0.05 22 0.05 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.16 3 -0.81 30 0.16 31 0.19 4 0.03 43 0.15 44 0.15 45 0.15 48 0.27 49 0.4 5 -0.62 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 0.14 9 0.27 > 6.2 > 11 1 2 acceptor 1 2 donor 1 3 cation 1 4 cation 1 4 donor 1 5 acceptor 5 4 15 16 19 20 rings 6 11 13 14 15 16 17 rings 6 22 25 26 27 28 31 rings 6 3 6 7 8 9 10 rings 6 5 21 23 24 29 30 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02A8026500000001 > 71.946 > 55.914 > 10050765 1 18337671914929620717 10165383 225 18265335183015501300 10411042 1 18266740174170313586 11408170 132 18040995112634572237 11475781 23 16733527370239529413 11621639 336 17552348195939054942 11963148 33 18191302878129559675 12107183 9 17911813370737728465 12166972 35 18201155439207315762 12236239 1 18131637799114164809 12616971 3 18201714033847581813 12730499 353 18339088189127290416 13383668 362 18269821147337940762 13533116 47 18410576184190817032 1361 4 18337952415571020087 13692114 37 18340199821448240154 13782708 43 18040718022312853379 13947934 56 18411415082780173905 13955234 65 18412261749139688488 14955137 171 18197778791959379608 15082195 135 17750248030732085772 15328684 2 17489041387728891859 15347591 1 18411699851422125365 1577012 14 18130516288621707393 15927050 60 18197219355558634854 16991971 28 18270412568946195166 19303781 99 18267848502691508270 19377110 9 17917711301121386841 19841028 212 18409166632756169299 20028762 73 18342458093509101999 20771845 171 17968382346364817500 21049683 271 18334867078795703764 21267235 1 18338517443787030415 21344244 78 18201710714149391240 21792934 111 18342447103067210345 22149856 69 18272938202767569249 22311459 1 18265334082628284004 23081809 10 18273220790177966337 23522609 53 18056509255735649673 23523787 8 15213883506211310402 23559900 14 18265886969678195328 249057 25 17917157104706700705 255183 451 18338524032519719822 34797466 226 17022906782902142405 350125 39 18336267830312483756 4073 2 18115875272873604267 44880568 143 17385998465346748637 45377200 153 16271087193713216959 5104073 3 18337400357280005409 513532 50 13912614866191976414 54039377 194 18340770342727715806 5718773 13 18410572865009564435 5912855 24 18199179783952741903 6004065 56 18336825287271843602 70251023 43 18336545997926304986 9831232 110 18199191694092031279 9962374 69 18411129238819578758 > 609.88 21.31 4.09 1.11 47.95 0.73 0.05 13.33 -0.96 -10.88 -0.19 0 -0.04 -1.02 > 1346.989 > 329.5 > 2 5 10 $$$$