69960298 -OEChem-04252406163D 46 49 0 0 0 0 0 0 0999 V2000 -2.4068 2.7701 -0.0048 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5348 -3.6482 -0.0048 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8315 2.4957 0.0139 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6258 1.0243 -0.0067 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9504 0.4685 -0.0239 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3488 -1.4565 -0.0152 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 -1.1061 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3154 -1.6601 -1.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 -1.6623 1.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2339 -3.1882 -1.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2187 -3.1904 1.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0562 0.4091 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9550 1.3003 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2010 1.1749 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4157 -5.1063 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4618 2.5983 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6150 3.7057 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1749 2.1142 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2502 3.4357 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6005 1.8261 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2439 -0.1087 -0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3282 0.7537 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6022 0.1969 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6029 -1.9612 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7508 -1.1855 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0303 -1.4768 0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8721 -1.3494 -2.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3023 -1.2522 -1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2858 -1.2544 1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8460 -1.3534 2.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2452 -3.6128 -1.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6929 -3.5251 -2.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6665 -3.5289 2.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2292 -3.6153 1.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2468 0.9010 0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8508 -5.4474 0.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3933 -5.6018 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8617 -5.4458 -0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4727 3.2770 0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9955 4.7204 0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4469 4.2681 -0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1944 -0.2126 -0.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2935 1.8303 0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4789 0.8377 0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6645 -3.0444 -0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7341 -1.6415 0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 2 15 1 0 0 0 0 3 14 1 0 0 0 0 3 16 1 0 0 0 0 3 39 1 0 0 0 0 4 13 1 0 0 0 0 4 18 2 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 5 42 1 0 0 0 0 6 21 1 0 0 0 0 6 24 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 16 2 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 41 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 23 25 2 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 M END > 69960298 > 0.8 > 1 18 33 35 23 25 34 36 20 15 28 32 19 24 12 14 29 3 13 27 2 5 17 7 30 22 8 9 10 16 6 4 31 21 11 26 > 32 1 -0.57 10 0.27 11 0.27 12 -0.18 13 0.26 14 -0.3 15 0.27 16 -0.15 17 -0.15 18 0.4 19 -0.15 2 -0.81 20 0.54 21 0.43 22 -0.15 23 -0.15 24 0.16 25 -0.15 3 0.03 35 0.15 39 0.27 4 -0.57 40 0.15 41 0.15 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.55 6 -0.62 7 0.18 > 5.2 > 11 1 1 acceptor 1 2 cation 1 3 cation 1 3 donor 1 4 acceptor 1 5 donor 1 6 acceptor 5 3 12 13 14 16 rings 6 2 7 8 9 10 11 rings 6 4 13 16 17 18 19 rings 6 6 21 22 23 24 25 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 24 > 042B826A00000001 > 53.6658 > 55.933 > 10616163 171 18267304425013424967 10940486 97 16821946517506350502 1100329 8 18050843622593471856 11014199 57 17978510828125405610 11421498 54 17489040317659659400 114674 6 18409453595751355650 11578080 2 17387117681292669252 12107183 9 17910404896685282833 12156800 1 10802933070254560196 12553582 1 18339354150270489567 12969540 37 18192431875160645990 12990986 174 17545037109270418834 13140716 1 18051404364401024680 13150687 139 17898875671354920308 13402501 40 18262801886000383643 13533116 47 18273495668132162129 1361 2 18339358699247803219 13785724 45 17982746177523513319 138480 1 18338516313809841350 14790565 3 18121786294081327836 14844126 61 16893707242956210642 14863182 85 18336835276948711396 15003188 105 18187360995815736483 15110567 62 18337956795793317273 15250474 111 18271232946164357007 15320467 1 18266741286029546063 16728300 4 17607209162356893418 17138139 8 17197120169738258887 17492 89 18339642214159711171 17818456 19 17701552701554247089 18681886 176 18190458458111748688 19427546 62 17905045111995983977 19930381 70 18409728422551260763 20028762 73 18200028585469911326 20567600 347 18260831527146484154 20645477 70 18410011065547968893 20775438 99 17687701058003861421 20775530 9 18126563410189532939 21133410 32 16376977709061803370 21197605 99 17833839652465241419 21285901 2 17676480649348172253 21344244 181 17986133966332840132 21421861 104 18410296874109524313 23184049 29 18049720711772740724 23559900 14 18411412921557049217 238 59 18263937677306417642 239999 70 18200885062120370044 314173 41 18410579452940270119 33824 294 18410292557620178656 3882209 13 17470125238960740267 460360 51 18265068942182015001 463206 1 18196934589982756607 5283384 97 18269541897159232623 5309563 4 18411982438319748255 5486654 2 18194125337953734668 613672 6 17833244464091390967 6433294 58 18410292493338003027 6443956 14 18409733971221791357 6823239 73 18058177120089643518 9709674 26 18408328804309650097 9777508 108 17189810680576749400 > 483.71 9.84 5.92 0.86 16.56 3.9 0 1.94 0.07 -5.44 -0.01 -0.59 0.62 0.02 > 1056.112 > 261 > 2 5 10 $$$$