14536416 -OEChem-05062419063D 52 55 0 1 0 0 0 0 0999 V2000 -5.3192 -0.6696 -1.5632 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1407 1.7236 -0.4125 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3268 -0.4686 0.8006 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8514 -1.1303 -1.0201 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0439 1.4109 1.7815 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8538 -1.1614 1.3304 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6597 -2.6862 1.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0995 -0.7199 0.5967 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8726 -3.2299 -0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2970 -2.9411 -0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7457 -1.5276 -0.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6295 0.5553 0.8117 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7647 0.9875 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5246 -0.9002 1.4986 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3509 0.1002 -0.8052 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7536 -0.2051 0.9881 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3125 2.2662 0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4796 0.5265 -1.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4416 2.6686 -0.3908 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0260 1.7968 -1.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4739 -0.7642 -0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1579 0.9911 1.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6152 -0.1178 -0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2990 1.6375 1.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0277 1.0830 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8304 -1.8985 -2.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9593 2.6731 -1.4613 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9725 -0.9187 2.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2624 -3.0715 1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4372 -3.1349 1.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1491 -2.7773 -0.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6968 -4.3115 -0.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3776 -3.1597 -1.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9909 -3.6123 -0.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2133 0.5386 0.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4336 -0.7251 2.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7419 -1.9631 1.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3248 2.3736 1.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 1.1242 2.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9014 2.9882 1.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9559 -0.1385 -2.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8631 3.6566 -0.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9074 2.1010 -1.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1033 -1.6964 -0.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5967 1.4327 2.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6147 2.5725 1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8390 -1.7774 -2.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5107 -2.1919 -2.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8564 -2.7015 -1.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9366 3.0905 -1.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5399 2.1908 -2.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3062 3.4876 -1.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 26 1 0 0 0 0 2 25 1 0 0 0 0 2 27 1 0 0 0 0 3 6 1 0 0 0 0 3 14 1 0 0 0 0 3 35 1 0 0 0 0 4 11 2 0 0 0 0 4 15 1 0 0 0 0 5 12 1 0 0 0 0 5 38 1 0 0 0 0 5 39 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 13 17 2 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 18 2 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 19 1 0 0 0 0 17 40 1 0 0 0 0 18 20 1 0 0 0 0 18 41 1 0 0 0 0 19 20 2 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 23 1 0 0 0 0 21 44 1 0 0 0 0 22 24 2 0 0 0 0 22 45 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 M END > 14536416 > 0.8 > 29 27 15 37 20 11 12 32 33 36 34 25 22 18 19 4 10 26 8 35 23 21 3 7 5 17 24 6 16 28 1 31 13 14 9 2 30 > 34 1 -0.36 10 0.14 11 0.17 12 0.1 14 0.41 15 0.31 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 0.08 26 0.28 27 0.28 3 -0.9 35 0.36 38 0.4 39 0.4 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.9 6 0.41 8 -0.14 > 5.8 > 11 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 acceptor 1 5 cation 1 5 donor 6 13 15 17 18 19 20 rings 6 16 21 22 23 24 25 rings 6 4 8 11 12 13 15 rings 6 6 7 8 9 10 11 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 5 > 00DDCEE00000001D > 109.9205 > 55.88 > 10319926 262 12396572993133055939 10498660 4 18334018289144798217 105312 117 18187935039927756186 10693767 8 17702678631721189222 10928967 22 12967132687847157269 11796584 16 12534804672982164880 11961588 58 18266739267784462810 12422481 6 12540960911516150162 12730499 353 18337405884543946122 12769317 202 18411984641812285016 13103583 49 10737276948466404587 13690498 29 17774432923710849431 13782708 43 12751245766119554332 14251757 5 17346031307185933143 14251764 30 11240008836399560940 14528608 73 18342176682607890188 14848178 96 18409174302786648384 14950920 106 8502363447883674589 15183329 4 17846786191037976793 15188451 53 9007050258864294617 15475509 84 12613021808595751062 17780758 139 7853583387509551279 18608769 82 18264218074785011539 193927 3 13110971928547892074 1979834 28 12901543520699643736 20715895 44 18408892858565934816 21033648 144 18040714783538351007 21033648 29 15719386209957494447 22393880 68 17988920098010230939 23559900 14 17417232278839360955 23569914 2 16590799727057231949 2748736 6 18040715913368126716 2838139 119 18261109694819087032 3117164 225 11025784393291015695 312425 54 8790619116755044325 312425 83 18268427937029331655 393628 194 17968385657278649300 44317340 157 18338241466568827987 46194498 28 18267587892760204239 465052 167 9367347016541061440 57724786 102 17385439882351303394 636775 8 8934187835833668488 6898599 12 18341041957519155469 7918774 8 12607408801292062548 7970288 3 11672065233301174485 8863177 126 11167927074533562205 > 528.97 15.82 3.31 1.73 7.84 0.86 -0.17 -12.65 -8.49 -1.09 -0.53 1.15 0.09 -0.51 > 1155.396 > 287.1 > 2 5 10 $$$$