3239188 -OEChem-04192403193D 46 48 0 0 0 0 0 0 0999 V2000 -1.7821 -0.0270 1.9637 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9971 -1.6258 -2.2761 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6583 -2.8326 1.6073 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5763 -1.8508 0.7407 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6020 -1.6702 -0.1199 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7678 -0.4757 -2.0639 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3559 0.2695 1.9915 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9600 -1.1314 1.9328 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7490 1.1297 0.8156 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2789 -3.2845 -0.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1872 -3.5276 -1.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4436 -2.6496 0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9596 1.1263 -0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8928 1.9085 0.8961 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3232 1.9217 -1.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9693 -2.2396 -1.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2565 2.7041 -0.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4717 2.7106 -1.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4846 1.9289 -2.6432 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0869 -0.5729 -0.7699 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8882 0.4081 -0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7058 0.6503 1.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8531 1.1240 -0.8065 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4864 1.6059 1.9166 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6338 2.0795 -0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4506 2.3205 1.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2608 0.2026 2.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6625 0.7597 2.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0544 -1.0797 1.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6490 -1.7041 2.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 -2.6470 -1.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8209 -4.2369 -0.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2507 -4.0231 -2.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6517 -4.1985 -0.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1733 -1.7633 -0.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0623 0.5154 -0.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5112 1.9084 1.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1508 3.3182 -0.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7662 3.3363 -2.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5825 2.5275 -2.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0261 2.3471 -3.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1898 0.9096 -2.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0235 0.9531 -1.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3433 1.7935 2.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3856 2.6350 -0.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0586 3.0642 1.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 6 1 0 0 0 0 2 16 1 0 0 0 0 3 12 2 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 4 35 1 0 0 0 0 5 16 2 0 0 0 0 5 20 1 0 0 0 0 6 20 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 16 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 13 15 2 0 0 0 0 13 36 1 0 0 0 0 14 17 1 0 0 0 0 14 37 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 17 18 2 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 24 26 1 0 0 0 0 24 44 1 0 0 0 0 25 26 2 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > 3239188 > 1.2 > 1 268 270 266 305 58 75 309 177 96 199 278 162 259 215 52 140 6 13 262 246 195 21 144 301 134 288 105 299 5 34 171 197 84 175 158 285 99 91 119 145 211 260 295 167 165 193 178 117 251 78 69 280 250 146 22 57 247 19 153 207 311 70 183 245 294 73 238 313 192 269 209 23 182 170 284 89 196 102 76 31 4 93 33 205 147 36 86 225 80 150 141 16 18 221 14 64 51 110 187 124 292 217 20 219 49 61 174 216 138 92 206 63 66 191 290 314 228 241 166 188 135 298 7 274 184 126 253 222 2 306 125 289 252 235 10 111 302 244 35 264 249 88 87 142 60 118 263 202 29 227 24 130 275 179 46 11 40 68 109 234 242 112 74 114 157 223 194 129 169 254 53 38 181 156 273 136 281 261 30 15 180 293 77 189 271 220 122 258 230 45 39 100 297 37 133 213 185 72 312 3 190 101 65 27 104 283 226 44 267 214 257 204 198 279 8 71 160 25 233 210 300 308 212 9 106 265 67 163 41 164 176 79 151 255 248 54 218 103 161 137 243 115 287 224 232 12 48 203 276 127 121 240 56 208 85 231 310 59 303 28 149 148 98 131 42 307 139 90 17 107 143 120 94 200 237 108 186 256 154 50 123 201 296 236 81 291 159 113 83 277 172 132 272 95 286 82 152 116 128 239 32 97 304 155 62 229 26 282 47 168 173 55 43 > 35 1 -0.19 10 0.06 11 0.18 12 0.57 13 -0.15 14 -0.15 15 -0.14 16 0.3 17 -0.15 18 -0.15 19 0.14 2 -0.02 20 0.46 21 0.05 22 0.19 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.57 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.73 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.57 6 -0.41 7 0.14 8 0.3 9 -0.14 > 8 > 6 1 3 acceptor 1 4 donor 3 5 6 20 cation 5 2 5 6 16 20 rings 6 21 22 23 24 25 26 rings 6 9 13 14 15 17 18 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 00316D1400000001 > 45.0898 > 30.447 > 10382601 240 18113611275384323040 11244481 83 17315100816461081415 11582403 64 15263916881047422066 11640471 11 18342728637365782595 12156800 1 13557731115590277982 12422481 6 18117815752220060152 12539773 59 17613993414850556350 12633257 1 16515401906191873032 12788726 201 17834120027734431119 13383661 66 9359378907030496349 13965767 371 18264187180715647952 14123250 116 17975694214479187696 14251764 38 17975973168648602285 15463212 79 18266735981554616048 20739085 24 17981317898617646002 21475661 188 17827346688558241365 21756936 100 17245574509261624180 21860390 5 18119534236653078497 3493558 16 17263826002645174137 35225 105 17616854287896537312 444769 64 17895746435740183592 469060 322 13124191640622270844 474 4 18198615541419405107 50150288 127 14359668803016794597 5048184 11 18340201985504978728 5951187 136 16128081240253449977 > 501.11 8.15 4.36 2.36 3.81 2.93 -0.25 -8.99 2.04 -2.1 -0.94 -0.33 -0.23 -2.35 > 1075.042 > 277.4 > 2 5 10 $$$$