25102417 -OEChem-04262418143D 47 49 0 0 0 0 0 0 0999 V2000 4.1790 -1.0890 -1.4033 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0063 -2.6283 -1.1596 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6173 -2.4160 -0.2788 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4104 2.7454 -0.3060 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7207 -1.7221 0.8817 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8361 0.0094 0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4174 1.9611 0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5323 -2.5005 0.6966 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2573 -1.2007 -0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8209 0.8006 -0.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4478 0.3788 1.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0290 2.3306 1.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1986 -2.2899 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9929 -3.6711 -0.9144 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0442 1.5394 1.9622 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0665 -1.3746 0.6153 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6289 2.2851 -1.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2997 4.1025 -0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4155 3.3646 -1.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8281 4.5144 -0.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7195 -0.6894 0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8526 -0.8100 1.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6071 -1.5968 -0.6512 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1789 -0.4673 1.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9336 -1.2542 -0.9132 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1376 -0.3220 -0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5333 -3.4947 1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6781 -1.7709 1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3761 0.5002 -1.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2388 -0.2309 1.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7281 3.2151 1.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1240 -4.1097 -1.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7815 -3.5123 -1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3627 -4.3571 -0.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5171 1.8239 2.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4098 -1.5243 1.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7593 1.2377 -1.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0233 4.6876 0.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3161 3.3257 -2.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1849 5.5324 -0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4433 -0.6306 2.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0612 -2.0252 -1.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7806 -0.0259 2.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3437 -1.4289 -1.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7551 -0.4173 0.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5743 -0.9801 -0.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1944 0.7111 -0.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 13 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 14 1 0 0 0 0 4 7 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 13 1 0 0 0 0 5 16 1 0 0 0 0 5 36 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 10 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 10 29 1 0 0 0 0 11 15 2 0 0 0 0 11 30 1 0 0 0 0 12 15 1 0 0 0 0 12 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 19 2 0 0 0 0 17 37 1 0 0 0 0 18 20 2 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 22 24 1 0 0 0 0 22 41 1 0 0 0 0 23 25 2 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 M END > 25102417 > 0.8 > 1 157 237 138 265 242 174 125 13 190 216 44 100 95 255 165 182 79 233 99 215 16 189 194 6 239 140 63 104 66 56 181 218 18 15 240 58 148 97 82 43 231 259 129 93 208 204 252 159 245 77 230 158 80 166 224 264 196 102 162 131 55 127 87 150 8 179 180 257 227 145 235 103 53 109 260 26 143 23 254 88 169 3 173 108 96 64 228 133 70 266 136 178 187 170 119 141 84 261 160 78 67 168 101 156 246 175 253 22 47 221 137 232 75 105 155 234 258 49 199 38 68 263 52 262 110 142 212 213 51 144 40 42 111 121 206 222 116 71 249 176 171 192 186 223 247 256 14 139 201 214 54 185 209 83 28 32 177 4 112 238 10 34 225 191 152 202 151 184 183 226 98 250 21 172 146 2 92 219 197 89 244 134 35 9 220 243 251 241 210 17 91 48 203 188 50 117 198 167 236 113 74 85 132 118 72 94 124 130 90 60 164 59 45 161 207 229 115 19 193 200 7 248 11 76 69 30 5 37 114 195 217 31 81 147 36 61 107 163 120 123 57 46 12 211 153 135 41 62 154 126 65 25 205 128 20 33 24 73 86 29 149 39 122 27 106 > 39 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 0.57 14 0.3 15 -0.15 16 0.12 17 -0.3 18 -0.3 19 -0.15 2 -0.57 20 -0.15 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.14 29 0.15 3 -0.66 30 0.15 31 0.15 35 0.15 36 0.37 37 0.15 38 0.15 39 0.15 4 0.33 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.55 6 0.09 7 -0.02 8 0.36 9 0.54 > 7 > 7 1 1 acceptor 1 2 acceptor 1 4 cation 1 5 donor 5 4 17 18 19 20 rings 6 16 21 22 23 24 25 rings 6 6 7 10 11 12 15 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 017F085100000001 > 83.185 > 35.522 > 104564 63 18263652757681623678 10483366 6 18119833523619464716 10688039 33 18188216398591930423 108634 29 17763179138004752350 12156800 1 17613125521970907282 12403259 327 17241593104157063483 12553582 1 18335142050110571181 12633257 1 17823404071598964027 12788726 201 18187087204793246960 13075007 39 17751094689820047987 13402501 40 18408597050460171261 13965767 371 18054482941429730184 14289585 56 18271525291217906943 14363568 33 17901415550950123109 14790565 3 17252866560091767124 15003188 8 18196919187813302041 15081414 286 18409733988691602813 151778 21 17757570911860242009 15210252 30 17968670413921025436 15420108 30 17910939568304410320 17093844 170 18409722989011482088 17138139 8 17474350636413157093 17357779 13 18408885109584693637 19311894 1 17040939013636244332 19930381 70 17903918100208634535 20567600 299 18267861877583118545 20739085 24 18193268818058002464 20764821 26 18263921038650994613 20775438 99 17618460378659671101 20905425 154 18193835946813655558 21641784 216 17971502653137437278 21860390 5 18339926042488103479 22749437 52 17983012550946565203 3014063 31 18336824178763560013 3052486 1 17969493832065800632 4409770 3 17332257398322444122 474 4 18268428117259903747 508706 21 17822567215044876885 5283268 108 18335138678634908585 5939293 188 18191020316615085680 6443956 14 18408323311089059885 > 508.39 8.45 5.38 1.51 10.29 4.53 -0.38 -4.39 -0.82 -2.43 2.03 -0.37 0.23 1.84 > 1097.733 > 279.1 > 2 5 10 $$$$