16189509 -OEChem-04242408433D 53 55 0 1 0 0 0 0 0999 V2000 -0.0884 5.5578 0.5831 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3848 -2.9887 -1.3433 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9812 1.5151 0.1998 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.6510 0.6305 -0.7247 N 0 0 2 0 0 0 0 0 0 0 0 0 0.3085 2.1563 -0.9475 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6861 1.2182 -1.6621 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0280 0.8215 1.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9519 -0.0974 0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3763 3.4533 -0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0562 0.6213 -0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5878 -0.2463 -1.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8666 0.1197 0.9626 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6121 4.3929 0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6015 -0.7730 -0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9921 -0.7850 0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9523 -2.1201 -0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1891 0.1040 0.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7685 -2.1499 0.4271 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2323 -0.2374 0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8979 -2.5940 0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1346 -0.3698 1.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4891 -1.7188 1.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8097 -2.9869 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2735 -1.0743 -0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0621 -2.4490 -0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0653 2.4578 -1.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1326 0.4292 -2.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2215 1.7913 -2.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4934 0.2820 1.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5603 1.5913 1.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6362 -0.4828 1.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4143 -0.9648 -0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2137 3.2574 0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8259 3.9595 -1.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6750 -0.2273 -0.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7368 1.1700 -0.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0455 -1.0548 -1.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1268 0.3136 -2.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2749 0.9678 1.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2703 -0.4558 1.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3963 4.6982 -0.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0870 3.9620 1.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9454 1.1631 0.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7510 5.2854 1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7961 -2.5785 0.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4062 0.8321 0.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1836 -3.6424 0.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5980 0.3122 2.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2261 -2.0874 2.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -4.0571 -0.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2485 -0.6555 -0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8727 -3.1006 -0.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7518 -3.8772 -1.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 44 1 0 0 0 0 2 16 1 0 0 0 0 2 53 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 8 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 13 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 14 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 15 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 17 43 1 0 0 0 0 18 23 1 0 0 0 0 18 45 1 0 0 0 0 19 24 2 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 21 22 2 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 23 25 2 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 M END > 16189509 > 0.8 > 1 94 266 319 184 310 144 333 133 229 82 335 123 216 108 278 64 114 12 253 321 302 305 275 71 70 164 212 292 8 239 318 36 341 21 157 27 112 217 220 294 281 206 131 223 339 49 315 336 126 238 267 314 160 245 261 146 155 2 100 51 236 203 6 109 320 33 54 124 233 158 127 209 13 232 301 93 88 258 308 296 113 175 79 331 214 141 10 291 306 161 211 337 191 68 121 332 269 273 22 286 322 204 195 241 246 196 190 138 115 168 143 313 330 240 181 249 59 222 225 81 18 63 293 208 197 118 309 117 342 135 256 61 46 37 186 219 75 282 323 298 173 230 110 182 234 104 156 180 207 171 98 265 228 242 122 201 257 58 312 67 215 145 53 134 178 147 149 142 163 179 116 307 185 340 295 74 86 52 317 279 167 328 39 159 210 102 300 55 120 111 150 99 255 247 69 85 130 172 187 264 252 288 137 199 19 270 194 287 73 169 139 198 65 224 271 57 35 151 42 87 50 284 140 76 254 47 250 290 62 32 28 285 274 237 165 263 183 304 29 83 213 221 227 316 166 235 289 44 248 277 43 268 188 297 231 311 205 154 192 243 343 106 176 334 299 153 262 25 329 23 272 24 38 200 40 174 107 280 80 170 48 60 92 56 105 128 3 14 283 177 15 7 218 30 31 95 162 16 260 244 148 34 327 84 276 91 303 90 101 78 5 226 326 125 9 17 189 193 20 325 119 77 89 72 97 41 4 66 251 152 338 11 103 26 45 129 259 324 96 136 132 202 > 35 1 -0.68 10 0.27 11 0.41 12 0.14 13 0.28 14 -0.14 15 -0.14 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.81 4 -0.81 43 0.15 44 0.4 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.27 50 0.15 51 0.15 52 0.15 53 0.45 6 0.27 7 0.27 8 0.27 > 8.2 > 8 1 1 acceptor 1 1 donor 1 2 donor 1 3 cation 1 4 cation 6 14 16 17 20 21 22 rings 6 15 18 19 23 24 25 rings 6 3 4 5 6 7 8 rings > 25 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 00F7084500000001 > 66.4212 > 40.598 > 10074138 170 18053090727401806921 10928967 22 18262222383159497602 11045515 52 18187362104196756788 11089746 13 9295288335744714082 11763715 3 18263383425200497068 11809386 21 17973155137652562730 11991303 11 17681834008018147325 12107183 9 18341624698497286393 12422481 6 17846782862507206478 12516196 113 18408888455691492314 12596602 18 17203326766600473642 12633257 1 15984817164139468978 12788726 201 18264790791061319676 13103583 49 17846222163200764651 13402501 40 18408044004865729018 13533116 47 18046348802216884163 13673619 4 17676212398818202707 13955234 65 17979357787181064449 14251757 5 18118108183062815325 14251764 30 18408044013270514570 14420673 8 18410017607042123819 14713325 29 18123749751560397380 14955137 171 18408892858038161011 15042514 8 18266462009885920561 15537594 2 18412262844050815934 16110190 28 18343584070514002374 17492 89 18193559102471365403 17780758 139 18131350795707552787 1813 80 18341062868691578613 20567600 254 10879995735447997722 21049683 271 18115878571319291020 21716022 299 17750539405756081276 21796203 349 18047789075689997731 22849341 161 18338812190181018193 22950370 63 18409451392517288394 23559900 14 18266451182847685481 2838139 119 9007061257642835818 314194 84 18264209277952990822 3421961 26 18338515360495802864 3737641 26 18338517413707026346 437815 12 18335414665218311117 4409770 3 18118398441685736437 463206 1 18262238927647587802 5309563 4 18410289211803920238 56633871 153 18342740728211183951 6371009 1 9151178623578594166 77188 2 18410576214403975992 7918774 8 18334299768453613410 7970288 3 18409166631806921426 79837 15 17548979957856879960 > 492.79 13.78 5 1.24 8.17 7.31 -0.16 -17.38 2.49 0.18 0.16 -1.21 -0.04 0.27 > 1034.4 > 277.6 > 2 5 10 $$$$