156328 -OEChem-05052408193D 51 54 0 1 0 0 0 0 0999 V2000 -3.0244 2.3880 0.9303 S 0 0 1 0 0 0 0 0 0 0 0 0 7.4971 -3.4909 1.0355 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 2.0926 2.3868 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4608 -2.2419 0.9005 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8895 -3.8562 0.0626 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8822 2.3034 -0.2063 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6068 -1.8270 -1.0480 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6505 1.3528 -0.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4492 0.4349 -0.6232 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2609 2.8060 -0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2133 0.9149 0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9984 3.2075 0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8505 0.9275 -1.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3300 2.7302 0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5594 -0.2548 -0.6128 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5057 1.8592 0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5899 -0.0465 0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1735 -1.5394 -0.9718 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1644 1.1146 0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2467 -1.1432 0.8523 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8302 -2.6359 -0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8668 -2.4379 0.4987 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2987 -0.0694 0.9403 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8362 1.4077 -0.9309 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1646 -0.9883 0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8432 -0.7217 -0.7816 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7089 0.4610 -1.4726 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3800 -2.7470 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9110 1.2935 0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6684 -0.5884 -0.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2204 0.3935 -1.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0927 2.9402 -1.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0813 3.4777 -0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4219 0.2178 -0.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3784 0.8059 1.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2087 3.2173 1.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7373 4.2325 -0.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5687 1.7549 -1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5539 0.7067 -2.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1901 2.6967 1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5562 3.7728 0.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6818 1.9242 -1.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3829 0.8111 0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8921 0.9575 0.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3743 -1.7077 -1.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0533 -0.9894 1.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5360 -3.6441 -0.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7664 -0.2899 1.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6973 2.3566 -1.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2491 0.6563 -2.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2223 -1.9401 -1.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 16 1 0 0 0 0 1 19 1 0 0 0 0 2 22 1 0 0 0 0 4 25 1 0 0 0 0 4 28 1 0 0 0 0 5 28 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 7 26 1 0 0 0 0 7 28 1 0 0 0 0 7 51 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 20 1 0 0 0 0 17 44 1 0 0 0 0 18 21 2 0 0 0 0 18 45 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 22 2 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 23 25 1 0 0 0 0 23 48 1 0 0 0 0 24 27 2 0 0 0 0 24 49 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 50 1 0 0 0 0 M END > 156328 > 0.8 > 1 38 36 234 113 290 103 213 277 18 242 171 190 186 351 45 284 140 31 192 275 60 125 80 130 262 354 210 141 191 135 95 203 59 52 3 148 66 22 233 49 187 313 251 57 13 170 166 258 77 161 53 37 108 274 247 179 235 153 114 26 136 184 202 24 127 301 295 94 324 50 279 99 240 28 43 317 175 122 137 65 39 61 218 197 321 104 40 6 211 70 42 337 236 259 55 87 339 287 227 199 174 88 173 180 225 27 296 188 12 194 25 252 84 322 265 146 134 299 267 89 349 129 352 85 332 91 92 342 231 82 11 143 115 200 35 239 147 289 325 93 328 350 263 196 139 283 223 294 178 169 152 217 150 44 145 244 241 269 7 345 215 183 207 219 297 56 23 73 159 340 155 309 117 118 238 206 300 303 168 311 30 123 109 58 224 278 149 163 285 310 271 318 4 232 256 86 208 97 304 5 198 261 246 347 154 131 243 276 76 158 144 16 204 268 101 195 8 222 19 124 320 176 260 333 17 75 112 298 2 138 98 288 212 348 132 316 343 305 121 165 14 250 128 21 64 292 63 185 72 106 15 71 209 62 177 280 226 221 253 78 172 315 308 157 111 100 248 133 330 327 9 230 102 105 229 69 319 81 29 162 293 272 323 201 353 270 220 33 119 344 306 329 205 20 110 307 10 254 314 90 335 237 107 120 228 167 182 286 160 79 68 156 216 282 181 46 331 51 67 164 193 326 48 257 264 312 302 338 346 336 83 96 189 281 334 249 151 41 291 54 34 126 255 341 214 273 74 47 32 142 245 266 116 > 33 1 0.24 11 0.27 12 0.27 13 0.14 14 0.27 15 -0.14 16 0.19 17 -0.15 18 -0.15 19 0.06 2 -0.19 20 -0.15 21 -0.15 22 0.19 23 -0.15 24 -0.15 25 0.08 26 0.12 27 -0.15 28 0.78 3 -0.5 4 -0.23 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.37 6 -0.81 7 -0.55 > 7.2 > 8 1 3 acceptor 1 5 acceptor 1 6 cation 1 7 donor 5 4 7 25 26 28 rings 6 15 17 18 20 21 22 rings 6 19 23 24 25 26 27 rings 6 6 8 9 10 11 12 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 000262A800000001 > 64.421 > 40.716 > 10 15 10807937076801441037 10740516 88 17608945514836188691 10930396 42 14333414446269502907 10939801 23 18130504258254702996 11315621 136 18408322207013120953 11409948 35 18196092369379065667 11475781 23 13767934550683216092 11607047 403 18056468690006916104 11809386 21 18343024363619631033 12895837 130 8862943871170926161 1361 4 18337393854187231028 13782708 43 18260547831239262468 14211702 104 18272097067202189030 14617042 71 7853315150466923735 14951699 99 9871753502794177657 15183329 4 18409738360999926414 15230672 131 18260822654208241635 15274700 208 16844435216008435888 15338160 23 10015569624235578581 15519825 34 14692277504896722117 19958102 18 18040999587304509683 20028762 73 18341334401473516342 2026 5 18410569596328813023 20567600 247 18409168784101812944 21033650 10 16733257955325998029 21130935 74 18270680866883431490 21197605 99 18342459245119143006 21424621 283 10231749003133967900 21585483 132 18114734950504122402 22393880 68 18186793699961812773 23522609 53 18050605977231535524 23559900 14 18338792429474917001 2838139 119 8646475298775488772 3504750 166 18050571746890137280 406291 66 18412262847918320199 42767 39 18408316692634316258 437795 139 18202003205268823144 439807 62 18410578422607022645 44880568 143 17167853210448495485 4756088 132 17408233025306987607 4756326 101 13541645072431564155 50009960 94 18338786850127114014 5104073 3 17846506927975283776 531348 171 18188492372306917829 5718773 13 18410572898524731748 5719381 36 18200588241384253895 5874358 3 17969204695463761234 6058803 2 18196402310244428344 6328613 192 8934994871917025078 636775 72 8645609987662288726 6431902 208 18272933808588711781 96874 4 18411134732045476290 9689198 14 9943521947097145888 > 545.23 24.42 4.38 1.25 6.36 1.76 -0.21 26.75 0.47 -0.6 -0.74 -0.68 -0.24 -1.72 > 1159.938 > 306.1 > 2 5 10 $$$$