11314340 -OEChem-04262416033D 49 52 0 1 0 0 0 0 0999 V2000 1.9867 -2.5275 -0.6428 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4497 -2.0653 -1.9594 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6699 2.8266 -0.5494 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5095 1.7898 -0.3613 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6689 -3.9427 1.4135 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9653 -1.1429 -0.9277 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5214 0.2631 -1.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4331 -1.1970 -0.9133 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1455 1.3241 -0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3293 1.1671 -0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5344 -0.9572 0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7043 0.7331 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1917 0.3861 -0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4583 -1.9118 0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3450 2.5092 -0.4761 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7784 -2.6676 -0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8800 -1.4366 0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0168 -0.6153 0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2341 -1.7364 -0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9824 2.0546 -0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9705 1.5491 0.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2893 3.5195 -0.6585 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6289 -3.0168 1.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5130 -3.7433 0.7879 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6353 3.0353 0.5123 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6235 2.5297 1.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4558 3.2729 1.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3471 -1.4926 0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6176 0.2172 -1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1891 0.5885 -2.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0755 -0.5231 -0.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0264 -0.8726 -1.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1871 0.7831 -0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1018 -1.7761 -2.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0641 -2.9945 -1.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0881 -2.4942 0.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0268 -0.9994 0.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0806 -0.9145 -0.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3371 1.8804 -1.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8805 0.9739 1.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0774 3.7362 -0.7262 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6475 3.2557 -1.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7048 4.5142 -0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6628 3.5864 0.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5387 -3.2137 1.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2662 -4.5004 0.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7259 3.6136 0.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 2.7142 2.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1853 4.0362 2.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 16 1 0 0 0 0 2 6 1 0 0 0 0 2 34 1 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 3 41 1 0 0 0 0 4 12 2 0 0 0 0 5 23 2 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 20 2 0 0 0 0 9 21 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 15 2 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 33 1 0 0 0 0 14 19 2 0 0 0 0 14 23 1 0 0 0 0 15 22 1 0 0 0 0 16 19 1 0 0 0 0 16 24 2 0 0 0 0 17 18 2 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 25 1 0 0 0 0 20 39 1 0 0 0 0 21 26 2 0 0 0 0 21 40 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 27 2 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > 11314340 > 0.8 > 1 174 272 315 63 22 177 310 252 205 10 274 329 324 82 353 348 78 107 77 341 199 300 342 298 93 9 184 279 326 237 144 305 189 319 23 336 303 79 301 306 208 68 204 100 278 167 222 249 26 64 307 309 192 318 2 327 226 236 116 223 219 239 95 233 281 339 294 349 119 322 345 293 210 312 31 331 18 311 134 6 15 266 81 212 227 228 33 280 246 254 72 197 40 190 157 62 304 285 66 247 287 49 54 354 320 207 308 191 61 92 75 12 328 133 242 284 234 90 8 110 71 350 117 106 202 224 56 59 111 206 269 126 108 149 262 317 260 211 213 53 338 196 7 76 283 340 91 102 193 89 163 32 261 60 104 355 314 96 67 135 347 238 98 288 231 244 257 153 170 42 129 35 299 58 97 113 188 337 316 41 52 103 101 195 118 220 16 70 215 147 256 37 344 330 146 166 225 13 131 86 325 221 74 160 245 55 29 156 229 87 88 255 290 178 241 270 128 248 43 73 142 235 209 99 264 27 182 17 120 172 127 335 292 230 155 3 289 203 333 162 268 140 181 141 38 216 161 169 232 240 151 158 263 123 139 217 136 297 65 251 323 275 296 265 124 351 14 20 302 179 218 69 271 130 21 25 28 125 154 150 276 105 273 201 84 145 45 214 258 11 282 165 159 194 50 173 250 115 171 94 198 132 5 122 343 148 34 286 138 80 253 346 48 83 180 267 176 44 313 183 114 259 321 175 121 19 85 57 109 112 47 4 168 332 143 39 152 164 46 243 24 334 200 51 185 36 137 295 187 291 30 277 352 186 > 38 1 -0.36 12 0.29 13 -0.15 15 -0.33 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.99 20 -0.15 21 -0.15 22 0.18 23 0.16 24 0.16 25 -0.15 26 -0.15 27 -0.15 3 0.3 33 0.15 34 0.36 35 0.36 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.71 40 0.15 41 0.27 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 6 0.27 7 0.14 8 0.28 9 -0.14 > 6 > 10 1 1 acceptor 1 2 cation 1 2 donor 1 3 donor 1 4 acceptor 1 5 acceptor 5 3 4 10 12 15 rings 6 10 11 12 13 17 18 rings 6 5 14 16 19 23 24 rings 6 9 20 21 25 26 27 rings > 27 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 00ACA4A400000001 > 84.8165 > 50.879 > 10439779 11 17904751190187342312 11331351 85 17183327435933729675 11370993 70 18340201989937115520 12769317 202 18191584151210470438 12788726 201 17247251307063307714 12925494 130 18266178323665983233 133061 13 17769073985151168712 13402501 40 18412265051679498884 13561361 72 18263645245636285857 13617811 41 18187927326710045821 14251757 17 18342742918443531816 14251764 38 18266456692863490716 14347329 18 18114761407586431468 14466204 15 18264485084105913074 14468879 13 18265054824064915730 14739800 52 18262226738361298315 15082195 135 18124010370766522623 15351339 4 17976262331536846074 16067690 210 17825092959750274977 17093844 170 18412542124589232584 18681886 176 17907286655554620627 20398071 114 18410855468797412608 21033648 144 18200324345576582470 21033648 29 18334863839393174064 21049683 118 17967805042493582275 21475661 188 18412542145899928118 23559900 14 18270398291461403182 238918 7 18270671078310403504 325973 47 18265900339711583701 3298306 158 18342451569105009297 376196 1 18412546517855642102 4371632 12 15910781682175364346 437795 96 17551496065541993456 5047190 48 17763458822196975616 508180 173 18194697977390006938 508706 21 18337392763566166182 5309563 4 16244912459433657258 7808743 9 18043826479313180828 9777508 108 18336270153435993290 9981440 41 18260265270126670507 > 529.85 12.18 5.5 1.31 0.34 0.86 -0.14 -9.01 0.72 0 -1.29 1.81 0.14 3.82 > 1162.625 > 286.4 > 2 5 10 $$$$