22542741 -OEChem-04242421483D 54 57 0 0 0 0 0 0 0999 V2000 -0.9951 1.1020 0.1762 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4376 2.7567 -0.6888 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1647 -0.6206 0.6079 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8094 2.3545 -0.8282 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7210 0.2943 -0.0967 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1995 -2.3828 -0.9014 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7162 0.3021 0.7578 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8329 0.9790 1.8104 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8358 -0.4876 -0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7646 1.8627 1.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7722 0.4031 -0.8563 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7489 -0.6081 1.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2966 1.5222 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9139 -0.8781 0.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3495 0.6579 0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8833 -1.9716 -0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0246 -0.0345 0.5243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5957 1.1323 -0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9636 -2.2215 -1.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1050 -0.2845 -0.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7026 3.1034 -0.9938 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0745 -1.3779 -1.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0484 0.6943 -0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0224 -0.4132 -0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6376 -0.5171 1.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3345 -1.3628 -1.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5333 -1.5528 1.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7778 -2.4515 0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2302 1.0960 0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4451 1.5895 2.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3432 0.2137 2.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3427 -1.3143 0.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4320 -0.9278 -1.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2310 2.7298 0.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1017 2.2414 1.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2427 1.1398 -1.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1200 -0.2239 -1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2964 -1.5537 1.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1339 -0.1413 2.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0301 -2.6441 -0.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0597 0.8222 1.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9411 -3.0742 -1.8786 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9696 0.3725 -0.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9522 -1.2054 0.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2343 -0.9174 0.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8450 4.0898 -1.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9157 -1.5728 -1.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5227 -0.7010 -0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1179 0.9626 -1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3380 1.5887 0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4254 0.2013 1.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8855 -1.3360 -2.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0241 -1.6538 2.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4680 -3.2773 0.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 13 2 0 0 0 0 2 21 1 0 0 0 0 3 15 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 18 1 0 0 0 0 4 21 2 0 0 0 0 5 18 1 0 0 0 0 5 23 1 0 0 0 0 5 48 1 0 0 0 0 6 26 1 0 0 0 0 6 28 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 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 16 40 1 0 0 0 0 17 20 2 0 0 0 0 17 41 1 0 0 0 0 19 22 2 0 0 0 0 19 42 1 0 0 0 0 20 22 1 0 0 0 0 20 43 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 M END > 22542741 > 1 > 1 97 77 21 104 62 63 16 96 98 138 92 134 114 131 33 148 144 107 93 78 88 90 29 147 44 74 133 154 150 84 32 19 70 151 108 69 61 153 130 149 146 85 55 109 139 83 12 47 127 48 79 46 145 111 52 26 73 60 152 91 100 99 45 136 103 59 110 64 65 113 35 140 120 121 40 141 129 10 157 87 39 75 49 7 56 105 20 53 18 23 156 101 34 82 37 50 142 71 117 68 72 125 14 36 119 143 22 118 80 102 54 81 24 30 8 112 106 123 126 9 135 115 137 58 25 76 132 86 3 6 43 66 67 94 11 122 41 31 28 155 89 51 15 128 124 95 38 5 42 2 57 27 116 13 17 4 > 38 1 -0.84 10 0.37 11 0.37 12 0.14 13 0.41 14 -0.14 15 0.1 16 -0.15 17 -0.15 18 0.41 19 -0.15 2 -0.62 20 -0.15 21 0.47 22 -0.15 23 0.51 24 -0.14 25 -0.15 26 0.16 27 -0.15 28 0.16 3 -0.9 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.4 45 0.4 46 0.15 47 0.15 48 0.4 5 -0.87 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.62 > 7.2 > 11 1 3 cation 1 3 donor 1 5 cation 1 5 donor 1 6 acceptor 3 1 2 13 cation 3 2 4 21 cation 6 1 7 8 9 10 11 rings 6 14 16 17 19 20 22 rings 6 2 4 13 15 18 21 rings 6 6 24 25 26 27 28 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 0157F99500000001 > 108.145 > 55.972 > 10 15 14117798024663502226 10162869 55 12319444486392345393 10319688 67 15267340738638756431 10369192 42 11963385255060758187 10917259 69 18117551835360786533 10981352 41 18343866598416791286 11103572 95 17631742534826235327 11135609 201 11024105425917826182 1200032 147 10663818573042397060 12236239 1 18272657895816578409 12539745 222 17845938416692724728 12539765 74 11169906169788720952 12592606 108 18408884070762251287 13248334 5 18119813758043350580 13533116 47 18340491170349211336 13673619 4 17967248693688376412 13782708 43 17894914069864304405 13862211 1 18260833670609399976 14068700 675 18413108359739071945 14117953 113 18335135389149194519 14216079 64 18409166601973557294 14251764 18 10879991359176763035 14849402 71 9583514322260897447 14931854 50 17022619758515987992 15064981 194 8357668846928117170 15188451 53 18201720647875879368 15392192 104 17060057082224159982 15519825 34 17203606012473105607 16126227 98 9439399134147676533 16993427 108 18262226725993016922 1768 124 18131072615345532078 1768 4 10663815291223385807 18393751 57 13326852223404967196 18603816 31 17916857028591154167 19841028 212 18409164441795022186 20028762 73 18342744009571342894 2026 5 18337389348799114827 21095123 293 11314296227793749711 21304303 64 10735876162263364603 21307412 95 17385450933555584851 21344244 78 17275108336444811704 21585481 104 13768199450954058134 22224240 67 12823296801520933525 23389318 12 18260556641266745332 23528940 14 18190734247390634218 23559900 14 17823140206225991881 249057 25 18130240323323555953 255183 313 15554443003049756261 3004659 81 18337105765646712801 3014063 24 18412265025898736174 32027 91 18261962967344971497 3383291 50 18413108368155251354 3711267 37 11097849658415270135 406291 66 18412544318658118230 4112364 45 14476667664046237224 4149490 64 18266185101345558835 4339292 15 18040713616393994826 4403749 210 11527951150070903165 445580 37 14634860938864044855 474113 269 18342172259171325447 504579 68 14851605466844806546 5080951 261 15410597182944374805 5470011 282 16805614672503245126 5718773 13 18412544322899759867 59682541 52 13912600534028671296 6081469 158 18333447647511266895 6126387 218 18273210881577534313 96874 4 18343862242729304207 9689198 14 10881400915629240241 9953998 17 13470688166351274799 9962374 69 18410009949726643686 > 546.34 26.55 2.75 1.32 1.74 0.71 0.26 -24.96 -1.28 2.57 -0.83 -0.34 -0.03 -2.07 > 1173.271 > 290.6 > 2 5 10 $$$$