11639724 -OEChem-05122415483D 51 55 0 1 0 0 0 0 0999 V2000 3.0523 -0.6971 -1.6398 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4085 3.8050 1.4703 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6205 0.6924 -0.1571 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3084 2.3025 1.5378 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1345 -2.3706 -0.9735 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3022 -1.7882 -1.0994 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0344 2.6270 0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1484 2.3016 -0.5773 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6745 0.6512 -1.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2353 1.8990 0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5982 -1.9463 0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5232 0.9675 -0.7476 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0700 2.6527 1.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5928 -3.0530 -1.9045 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1688 3.7995 0.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9290 3.3182 -1.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4528 1.6684 -2.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0801 3.0019 -1.8524 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5987 -2.3962 1.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8622 -1.6380 0.8487 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8609 0.3272 0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6705 1.1005 1.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8714 -2.5421 2.5815 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1349 -1.7841 2.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3068 -0.9508 -0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1394 -2.2362 3.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4028 -1.9756 -0.5314 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6503 -1.1978 -0.5067 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8627 -3.1965 -1.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2257 -3.3419 -1.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2279 -1.6151 -1.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9242 -0.8777 -2.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9155 0.1986 -0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0028 -3.8994 -1.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3523 -2.9068 -2.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6506 -3.3347 -1.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4978 4.6363 1.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6624 4.3676 -1.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3518 1.4352 -2.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7729 4.5436 2.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6846 3.7934 -2.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6106 -2.6434 0.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6647 -1.3044 0.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6573 0.7837 1.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0968 -2.8955 3.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1236 -1.5507 2.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -2.3514 4.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3364 -1.8529 -0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4214 -0.4490 -0.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1760 -4.0089 -1.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6351 -4.2747 -1.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 1 32 1 0 0 0 0 2 13 1 0 0 0 0 2 15 1 0 0 0 0 2 40 1 0 0 0 0 3 10 2 0 0 0 0 3 21 1 0 0 0 0 4 13 2 0 0 0 0 4 22 1 0 0 0 0 5 28 1 0 0 0 0 5 30 2 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 15 2 0 0 0 0 8 12 2 0 0 0 0 8 16 1 0 0 0 0 9 12 1 0 0 0 0 9 17 2 0 0 0 0 10 13 1 0 0 0 0 11 19 2 0 0 0 0 11 20 1 0 0 0 0 12 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 18 2 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 18 41 1 0 0 0 0 19 23 1 0 0 0 0 19 42 1 0 0 0 0 20 24 2 0 0 0 0 20 43 1 0 0 0 0 21 22 2 0 0 0 0 21 25 1 0 0 0 0 22 44 1 0 0 0 0 23 26 2 0 0 0 0 23 45 1 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 25 27 1 0 0 0 0 25 28 2 0 0 0 0 26 47 1 0 0 0 0 27 29 2 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 M END > 11639724 > 0.8 > 1 314 233 298 16 249 234 55 172 281 13 15 93 32 282 45 144 95 72 87 197 196 114 145 216 272 297 168 64 312 207 22 25 276 159 156 38 21 76 115 83 205 301 212 68 125 92 46 53 27 86 155 329 269 14 318 229 24 8 131 287 189 130 36 328 271 182 176 88 28 69 137 129 209 174 199 331 265 317 242 128 63 65 324 118 243 264 74 54 132 75 203 148 7 78 81 111 66 161 167 57 99 2 228 47 85 61 149 31 232 104 98 262 307 82 164 260 299 278 105 37 96 254 251 295 296 283 213 80 44 173 280 320 313 238 266 39 107 183 288 135 33 110 3 214 178 109 194 146 222 259 240 56 334 50 255 219 124 10 100 48 223 230 171 291 19 117 198 181 293 193 303 231 153 77 267 184 43 67 40 227 113 5 90 169 190 179 244 241 4 35 112 308 275 141 327 206 34 284 60 6 221 84 257 138 140 120 154 252 185 49 245 319 62 225 177 42 332 321 273 201 29 150 30 310 239 186 94 134 316 160 23 311 300 333 315 256 51 106 102 220 248 188 226 202 20 12 79 103 247 139 136 218 89 9 192 71 322 119 204 323 122 330 187 246 121 123 59 302 294 235 162 195 151 175 126 101 116 309 158 73 200 285 166 26 97 277 290 157 147 224 108 270 268 292 289 91 326 236 237 180 70 263 208 152 127 211 18 305 58 215 306 261 325 165 217 41 250 133 253 210 143 170 304 286 274 142 52 163 258 17 191 279 11 > 45 1 -0.87 10 0.26 11 -0.14 12 -0.15 13 0.11 15 -0.3 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 0.03 20 -0.15 21 0.31 22 0.16 23 -0.15 24 -0.15 26 -0.15 27 -0.15 28 0.16 29 -0.15 3 -0.57 30 0.16 32 0.4 33 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.27 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 0.51 7 -0.05 8 0.05 9 0.1 > 5 > 11 1 1 cation 1 1 donor 1 2 donor 1 3 acceptor 1 5 acceptor 3 2 4 13 cation 5 2 7 10 13 15 rings 6 11 19 20 23 24 26 rings 6 3 4 10 13 21 22 rings 6 5 25 27 28 29 30 rings 6 8 9 12 16 17 18 rings > 30 > 1 > 0 > 0 > 0 > 0 > 1 > 3 > 00B19BAC00000001 > 98.4562 > 55.956 > 10032420 55 18123759913179220365 10319688 77 17387952211208695044 10369192 42 16199004297642912490 10842051 180 16516234138922805258 10940486 97 17980220607693125870 11552529 35 17906148686889058906 12553582 1 17465964665522725064 12788726 201 18341339950428493603 13004483 165 17247492813016066680 14674994 50 17466756330794667804 14705955 166 16699484144300170553 14725015 67 16320610532082005186 14931854 50 18194693793642948719 161222 619 14443139799992146419 16993438 75 15388366564942050193 17138139 8 18194410119848827156 17909252 39 17772779232262550836 19026451 147 18338789143117897779 19315092 285 18115292501382757431 21033648 29 17409924735181888608 2132832 1 18335404764722744039 21421861 104 18337123314424336673 238 59 17906462373603374798 392239 28 17969490525842719138 404807 78 16378321612913134787 4394409 98 18047729539670777807 463206 1 18267030637848819675 474144 1 18262791981689988247 5895379 119 18342463603872657814 86090 222 16747619024483424691 > 592.48 8.7 5.81 2.43 6.36 2.14 -0.96 -6.44 1.04 -0.07 -0.42 -2.71 -1.12 -5.21 > 1331.104 > 308.6 > 2 5 10 $$$$