24820091 -OEChem-04252416393D 55 58 0 1 0 0 0 0 0999 V2000 3.5596 -0.0136 -1.6795 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7358 0.4612 -0.6152 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6122 0.1786 -0.4280 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4271 1.6754 -1.1103 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1216 0.4522 0.6812 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0950 1.3151 0.3432 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7022 -0.3533 -1.4157 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6071 -1.8958 -1.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2716 -2.3631 -0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6332 0.2634 -1.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7164 -1.8324 -0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6955 -0.4149 -0.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1447 1.5481 -1.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0233 0.2085 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9778 0.3048 -0.6457 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6834 0.8838 0.5657 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7762 1.2401 0.4168 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5585 -1.0767 -0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0642 0.9867 0.8883 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5994 -0.2983 0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8465 -1.3300 0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5822 -0.7592 1.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8516 2.1067 1.4851 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9522 -0.6836 1.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9759 -0.5939 1.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2110 0.6156 0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6917 -1.8562 1.5274 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5237 1.2310 0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 -0.0922 -2.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 -2.2894 -2.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6073 -2.3358 -1.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1832 -2.0182 0.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2868 -3.4584 -0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2029 -1.9749 0.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2085 -2.4480 -0.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2369 0.4368 0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6400 2.3976 -1.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6891 1.9766 0.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 0.5832 1.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3670 2.2444 0.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0833 -1.8982 -0.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2579 -2.3313 0.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2919 3.0485 1.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7738 2.2742 0.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0994 1.8900 2.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6596 -1.4577 1.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0527 -0.3812 2.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7183 -0.0006 0.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2401 -1.6481 1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2708 -2.7361 1.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0280 -2.1598 0.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0784 -1.5574 2.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3404 0.5379 0.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6606 2.1238 0.9271 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6149 1.5232 -0.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 4 1 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 3 7 1 0 0 0 0 3 15 1 0 0 0 0 3 36 1 0 0 0 0 4 13 2 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 5 22 1 0 0 0 0 6 26 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 13 37 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 19 1 0 0 0 0 17 40 1 0 0 0 0 18 21 2 0 0 0 0 18 41 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 25 1 0 0 0 0 21 42 1 0 0 0 0 22 24 2 0 0 0 0 22 27 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 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 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 28 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 M END > 24820091 > 0.8 > 1 132 184 334 102 329 130 81 104 300 82 164 98 240 76 233 106 297 167 53 113 333 27 67 169 289 111 339 216 75 246 332 235 57 185 85 280 308 154 284 115 275 139 63 64 38 105 109 69 290 324 141 304 274 107 171 147 236 314 195 248 73 71 19 268 237 321 310 217 36 258 163 316 127 155 50 224 99 196 91 95 125 219 263 4 22 174 337 92 121 88 298 44 93 222 301 231 180 51 128 61 24 145 131 101 318 214 151 336 56 165 42 78 346 261 260 293 77 201 23 108 117 123 28 282 2 288 311 239 55 166 225 213 153 197 18 299 294 170 84 342 41 228 80 210 221 175 315 16 68 182 60 326 264 133 136 183 242 25 37 114 40 283 135 32 211 327 234 26 271 291 66 97 270 100 96 179 160 31 193 149 176 256 168 34 89 7 45 307 144 9 247 322 203 232 215 279 295 138 189 87 194 253 286 287 341 54 340 254 146 255 6 156 262 207 200 65 13 238 320 278 129 178 3 251 94 46 323 273 205 199 21 296 241 74 209 126 20 204 47 218 118 330 43 15 302 110 198 266 212 267 12 244 29 17 119 226 272 306 343 83 5 30 79 116 276 220 313 206 192 8 35 150 277 317 162 230 227 90 345 325 134 11 152 281 10 252 265 103 186 58 59 14 124 328 223 120 269 312 249 285 188 48 243 161 122 257 303 52 250 173 137 49 331 229 309 191 335 319 177 157 158 39 142 33 143 208 112 305 140 72 159 148 70 62 86 187 245 344 259 172 338 202 292 181 190 > 32 1 -0.57 10 -0.18 11 0.18 12 -0.33 13 0.14 14 -0.02 15 0.57 16 0.32 17 -0.15 18 -0.15 19 -0.14 2 0.59 20 -0.14 21 -0.15 22 -0.33 23 0.14 24 -0.15 25 0.14 26 0.11 27 0.18 28 0.18 3 -0.73 36 0.37 37 0.15 4 -0.71 40 0.15 41 0.15 42 0.15 46 0.15 5 0.31 6 -0.71 7 0.48 > 5.8 > 8 1 1 acceptor 1 3 donor 1 4 acceptor 1 6 acceptor 5 2 4 10 12 13 rings 5 5 6 22 24 26 rings 6 14 17 18 19 20 21 rings 6 7 8 9 10 11 12 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 017AB97B00000001 > 61.0711 > 40.681 > 10 15 18272653454529971273 10299344 5 18334574659809409656 106641 1 18261113001637839593 10670039 82 11815904440270009915 10883706 142 16559032688198189047 11135609 99 16009041630023855819 12596602 18 18261386716083465400 13533116 47 17022907856532865172 13540713 4 18046908182598568711 13540713 5 17901113232633938159 13668630 136 14273735136223562664 13673619 4 14273454794754416535 13685833 64 14779267509910206052 13690498 29 8934995950602799707 13726171 33 15696616368287479547 13782708 43 14201114613269271193 13914758 101 13038916525518239254 14028597 1 18271526399023855770 14251764 18 18408040732057632790 14341114 176 18261386742238364660 14674994 50 15357996584693150753 14849402 71 18339080518242379584 15461852 350 17561355202425669053 16992727 255 10015323333467588971 1813 80 15864347996660143910 18335252 114 13470689226881227176 18603816 31 15140964015136136537 20105231 36 18260268509191627938 2026 5 13984662560151602769 21130935 74 18341898450485293847 21150785 3 12175616279172078837 21637258 2 14851603288774122197 21756936 100 17704347775964789911 22224240 67 18342457058489821575 23198884 109 11312057656003854161 23559900 14 8934701293665050143 23576562 1 12390928143908070713 24771293 8 18343305864434470581 2838139 119 16773789303620114161 3383291 50 16226053296876575353 3663271 9 18409165493581708730 392239 28 18273223014839124577 4093350 32 16630532787149819862 4098825 35 11383568766576275144 437815 12 12829207776000105055 5104073 3 18267315240274028139 5385378 56 17988926631151854454 57724786 102 17273676845403995120 58902169 19 11023819578954845016 59682541 35 18114184167691143345 9689198 14 17704072906384127226 9953998 17 18413109476930968545 9962374 69 16588309457235805582 > 545.45 23.64 1.98 1.47 12.85 0.37 0.12 -6.45 -14.1 -0.9 -0.14 0.01 -0.02 -0.91 > 1177.787 > 301.6 > 2 5 10 $$$$