69354486 -OEChem-04262404543D 51 53 0 1 0 0 0 0 0999 V2000 -2.4824 -0.6175 -1.5813 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5380 0.1200 -1.7717 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3002 -0.9296 0.5650 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5244 1.2674 -0.0146 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1679 1.2845 1.2529 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5407 -1.5780 0.1750 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8466 1.3537 -0.5918 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6404 -0.5964 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6795 0.1390 -0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9008 -2.6654 1.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5249 2.6617 -0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3706 -0.5024 -0.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1424 0.1175 0.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4402 0.6482 -0.6491 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5894 -0.8297 -1.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7197 0.5551 0.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5973 -0.3655 -1.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5291 -0.4759 0.9997 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1674 0.6655 0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0506 0.0725 -0.5157 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6178 0.0886 -1.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7480 1.4733 0.5189 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1817 0.7453 1.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3647 -1.4851 -0.8429 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2965 -1.5954 1.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6970 1.2401 -0.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2143 -2.1000 0.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0099 1.3082 1.9164 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3367 -2.0890 -0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7128 1.3705 -1.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1313 -0.8224 1.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3841 1.6498 0.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0932 -2.2324 2.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7989 -3.2123 0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0814 -3.3847 1.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6724 2.7181 0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5065 2.7611 -0.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9145 3.5223 -0.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5409 -1.7237 -1.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0044 0.7567 1.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7254 0.1056 -2.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8336 -0.0969 1.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0999 -0.4177 -1.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3571 -0.0932 -2.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8122 2.3684 1.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0845 0.8442 2.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0798 -1.8776 -1.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1822 -2.0723 2.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4982 1.9546 -0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8124 -2.9712 0.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0112 1.8167 2.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 14 2 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 3 31 1 0 0 0 0 4 7 1 0 0 0 0 4 14 1 0 0 0 0 4 32 1 0 0 0 0 5 19 2 0 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 30 1 0 0 0 0 8 15 2 0 0 0 0 8 16 1 0 0 0 0 9 17 2 0 0 0 0 9 18 1 0 0 0 0 10 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 11 38 1 0 0 0 0 12 13 1 0 0 0 0 13 20 2 0 0 0 0 13 23 1 0 0 0 0 14 19 1 0 0 0 0 15 21 1 0 0 0 0 15 39 1 0 0 0 0 16 22 2 0 0 0 0 16 40 1 0 0 0 0 17 24 1 0 0 0 0 17 41 1 0 0 0 0 18 25 2 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 20 43 1 0 0 0 0 21 26 2 0 0 0 0 21 44 1 0 0 0 0 22 26 1 0 0 0 0 22 45 1 0 0 0 0 23 28 2 0 0 0 0 23 46 1 0 0 0 0 24 27 2 0 0 0 0 24 47 1 0 0 0 0 25 27 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 M END > 69354486 > 1 > 2 38 84 141 59 174 162 182 47 219 4 18 119 11 42 196 112 7 168 208 171 114 34 91 195 17 176 75 214 123 108 6 213 3 215 55 20 136 26 102 163 15 96 29 137 14 54 218 116 79 45 41 44 157 209 56 133 150 199 8 142 149 203 16 151 117 204 57 160 67 46 98 130 200 104 193 111 5 81 181 24 89 121 63 159 216 184 62 211 191 82 210 36 37 147 27 212 143 169 33 65 161 144 85 70 154 110 156 164 103 106 124 205 31 186 125 73 172 58 152 109 40 153 201 126 145 189 140 101 48 100 51 99 93 69 132 10 206 74 78 170 190 32 187 28 134 179 92 25 158 202 87 35 115 120 68 183 50 146 177 61 83 30 49 175 39 155 90 94 76 194 178 43 167 105 66 53 217 138 64 122 13 129 207 107 88 139 166 52 80 60 118 192 9 95 128 1 165 180 21 188 173 113 12 23 197 198 86 19 135 127 22 97 72 148 77 185 71 131 > 41 1 -0.57 12 0.54 13 0.09 14 0.54 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.4 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.16 3 -0.73 31 0.37 32 0.37 39 0.15 4 -0.73 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 6 0.44 7 0.44 8 -0.14 9 -0.14 > 8 > 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 acceptor 6 5 13 19 20 23 28 rings 6 8 15 16 21 22 26 rings 6 9 17 18 24 25 27 rings > 28 > 0 > 2 > 0 > 0 > 0 > 1 > 4 > 042243F600000002 > 74.1024 > 40.597 > 10 15 13038900045591639566 10369192 42 12829489247024882891 10554248 39 18343020016716855492 10670039 82 18336260164397240653 10835480 77 18337109093703496296 11101153 10 11959728287681804307 11181472 205 18261403226070328156 11719270 70 17703792513750043366 11796584 16 18336267928658842930 11991303 11 11963395179981359793 12516196 113 13973969809074990867 12717326 25 17531541888619403747 13177829 20 11384111947027172325 13533116 47 18410576219515731088 13692114 37 15554444111520025780 13782708 43 18340483473356035375 13914758 101 18409168775058308073 14251752 14 18411699872548165697 14347424 109 18341889710885573376 14461889 52 11959726084210048588 14849402 71 9078820901209797959 14856354 85 14056728950693423979 15119646 104 18409167671462917370 15131766 46 17910387617737075292 15183329 4 18186518795683191299 15188451 53 18059856130759859986 15475509 8 16660362571612177764 18608769 82 13045951209059787825 19841028 212 18187360975491023754 20105231 36 15430042028405241289 20567600 234 12319734787004304450 21130935 74 18188211004250540194 21150785 3 10737291238070427406 21792934 111 17489862722471975144 21814621 53 18187931741319039993 22224240 67 13542462059902261596 23198884 109 18334293189312522785 23536379 177 18260548952325914153 23559900 14 18338513174826961001 23569943 247 17313935308624572098 24180151 40 17201930215203337323 24771293 8 14620798214782228146 3004659 81 18412267246702770316 34797466 226 14996289115628646990 3633792 109 18187650219741169152 4073 2 17822859800136657210 4098825 35 18114461180144189621 4144715 1 17606129626063094625 4258327 124 10231455463646571402 445580 167 9871461002736625643 474113 269 18341328873882261310 5085150 59 17131829889296406439 5381727 24 18408322186799210091 5758199 1 12396298141122853693 59755656 215 16515678927350469866 6394761 36 18408884014642424303 9689198 14 14634870833956997711 > 549.55 25.51 2.1 1.45 3.28 0.3 0.13 5.19 -4.42 -1.36 0.53 -0.03 0.01 -0.36 > 1178.478 > 300.6 > 2 5 10 $$$$