70233326 -OEChem-05082407583D 62 65 0 1 0 0 0 0 0999 V2000 -0.9126 2.9956 1.5921 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3566 -2.8641 0.4825 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8078 2.7091 0.0227 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8642 5.5210 -0.1007 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.3585 -1.0331 1.4928 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2425 -1.6689 -2.3719 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2561 -0.2280 -0.3950 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8874 3.4136 -0.6793 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4910 4.7870 -1.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3964 4.8717 0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1776 3.4404 0.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9151 1.2745 0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6257 6.9116 -0.4885 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1576 0.6530 0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2235 0.5113 0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2615 -0.7317 0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1196 -0.8733 0.5527 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1229 -1.4948 0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5505 -1.3765 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3072 -1.6688 0.8224 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0143 -1.8264 -1.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3336 -1.5448 1.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2612 -2.4446 -1.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0442 -2.6131 -0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5804 -2.1633 1.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5922 -1.6944 1.8529 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6269 -1.5811 0.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3771 -3.2747 -0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9264 -2.6625 -0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3137 -0.3964 0.5596 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8899 -2.5279 -1.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5204 -1.3008 -1.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5595 -1.1196 -2.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2188 2.8159 -1.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7212 3.5178 0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3951 5.3002 -1.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8140 4.6931 -2.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1052 4.8565 -0.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8657 5.4093 1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5718 7.4121 -0.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1737 7.4694 0.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0334 6.9934 -1.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0645 1.2240 -0.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2007 0.9824 0.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2088 -2.5744 0.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9886 -1.2009 2.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6241 -2.7978 -2.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2591 -0.0723 1.8024 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1802 -2.2904 1.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9626 -1.2305 2.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3836 -2.7454 2.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6025 -2.0044 -3.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3348 -1.2258 -2.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0577 -2.9158 0.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8522 -3.0596 -1.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2670 -4.3587 -0.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4157 -3.6135 0.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1236 0.4823 1.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1319 -3.3640 -1.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3875 -1.8182 -2.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9669 -0.1034 -2.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1286 -1.2920 -3.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 20 2 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 20 1 0 0 0 0 5 26 1 0 0 0 0 5 48 1 0 0 0 0 6 21 1 0 0 0 0 6 52 1 0 0 0 0 6 53 1 0 0 0 0 7 30 1 0 0 0 0 7 32 2 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 16 1 0 0 0 0 14 43 1 0 0 0 0 15 17 2 0 0 0 0 15 44 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 45 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 22 25 2 0 0 0 0 22 46 1 0 0 0 0 23 24 2 0 0 0 0 23 47 1 0 0 0 0 24 25 1 0 0 0 0 24 28 1 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 29 1 0 0 0 0 27 30 2 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 31 2 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 31 32 1 0 0 0 0 31 59 1 0 0 0 0 32 33 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 M END > 70233326 > 1 > 2 111 159 37 172 90 145 20 153 73 152 60 169 112 133 135 80 122 94 141 109 166 101 132 70 123 170 171 165 65 163 102 175 100 148 15 78 89 128 77 162 138 120 144 124 23 72 115 36 66 125 42 30 176 79 139 96 173 14 155 126 61 174 136 161 168 117 58 43 47 74 52 87 108 167 110 22 64 146 98 12 130 41 164 86 59 160 88 116 157 121 150 134 151 92 143 46 54 95 32 140 75 107 149 56 51 49 44 55 137 76 142 156 68 62 69 11 93 29 13 103 50 45 158 10 33 19 71 127 83 31 81 24 67 106 21 97 118 25 91 57 28 18 105 9 63 119 16 53 99 85 131 26 129 27 48 40 5 113 8 154 34 114 35 84 7 82 147 4 17 39 6 38 1 104 3 > 43 1 -0.57 10 0.33 11 0.57 12 0.12 13 0.27 14 -0.15 15 -0.15 17 0.09 18 -0.15 2 -0.57 20 0.54 21 0.1 22 -0.15 23 -0.15 24 -0.14 25 -0.15 26 0.44 27 -0.14 28 0.14 29 -0.15 3 -0.48 30 0.16 31 -0.15 32 0.17 33 0.14 4 -0.81 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.37 49 0.15 5 -0.73 52 0.4 53 0.4 57 0.15 58 0.15 59 0.15 6 -0.9 7 -0.62 8 0.3 9 0.27 > 7 > 11 1 1 acceptor 1 2 acceptor 1 4 cation 1 5 donor 1 6 cation 1 6 donor 1 7 acceptor 6 12 14 15 16 17 18 rings 6 19 21 22 23 24 25 rings 6 3 4 8 9 10 11 rings 6 7 27 29 30 31 32 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 042FACEE00000002 > 120.2939 > 55.822 > 10411042 1 18409455769315946626 10556698 54 17827317122588777045 10815517 723 18126582123794734441 10930396 42 18196908086225416410 11331351 85 18059304153978492385 11386260 185 18266440149308869685 11720765 8 18338514243709646317 11828422 8 17829057841672166237 12166972 35 18272931661284860387 12218070 45 17912943690393006169 12788726 201 18042969778997797762 13540713 4 17752491121190871179 13590594 115 18409454661177428625 13757389 114 17687771349918454340 13782708 43 17896326986011109763 14068700 675 18272932700328919987 14347329 18 16226312739209224599 14508225 48 18410017610845876624 14674994 50 18055365643325500457 15021287 119 18343299288876704031 15082195 135 18052248785721900403 15183329 4 18261107453036848651 15198563 99 18265897960610379924 15320295 44 18054215812488482695 15950262 2 14638264137721351692 15979999 66 18409448115573475060 16087824 20 18121223074499690633 16664035 7 18411133599244833032 16988056 13 18263078967062462236 16992727 255 17824261488984794037 16993089 31 16271099082161794486 18222031 100 18341899588730527946 20238998 120 18409444808823345984 21133665 82 17616262820574776300 21304303 172 18339084766022141632 21424621 283 10809348836451477502 21968339 14 18125436668775250253 23536364 44 18262792952779430247 23559900 14 18337951315774185923 23929065 36 18193265300848377192 24771293 8 18272089426835099888 24771750 20 17613450251832592516 249057 3 18343016676176504927 255183 313 17766585463809097705 3103668 31 18191303767657119637 3534868 343 18189351104163373446 376196 1 17468753438868670536 3882209 13 18410569578789844704 4046055 4 18264213521824018412 4339292 15 18200314300498020638 4353968 344 18123471580100197286 437815 12 18407758131794605623 4394409 98 17248957736731779980 4408954 87 17053328934013813217 44317340 157 18193836175491576471 44802255 64 16966619737239150909 46939830 39 17749396948887189573 508180 173 18335411345509453777 5219985 13 17183629230616443285 58902169 19 18201990067823753183 5969126 39 18340769222257813038 6004065 56 18338794632080886146 6086070 43 18261106400922738563 613672 6 18338811051867647650 6697151 62 18263065738937671803 6698420 124 7997681030987537798 > 642.48 16.08 7.91 1.55 12.62 21.27 0.41 -25.82 6.44 -5.12 1.26 0.99 -0.7 -0.44 > 1390.302 > 352.5 > 2 5 10 $$$$