41133336 -OEChem-05052420033D 50 53 0 0 0 0 0 0 0999 V2000 4.3331 2.6024 -0.7488 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3208 3.6559 0.3840 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6037 1.6223 0.9365 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8476 -1.8285 0.6872 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0356 -1.3102 -1.3024 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5812 0.0533 -0.6914 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9729 0.9369 1.1219 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9988 -2.2089 -0.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3300 -2.6125 -0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0877 -1.9250 -1.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2208 -0.6420 -1.7949 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2205 -1.1322 -1.8171 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5428 -2.0359 -1.3281 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6584 0.5140 -0.9299 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0295 -2.6906 0.5545 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6479 -3.5423 0.8974 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6903 -3.6120 1.5494 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3729 -4.0327 1.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9444 0.5337 -0.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7767 1.5631 -0.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4027 -1.2748 -0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1810 2.6319 0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3487 1.6026 0.4097 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4670 2.6517 0.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3124 1.0542 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0214 3.5722 -0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4537 0.5180 0.6303 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3040 3.1793 0.5417 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5410 2.1562 1.4355 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0068 -1.4005 -1.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0167 -0.2768 -2.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3966 -0.4589 -2.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8489 -3.0892 -1.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8011 -1.6923 -2.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0588 -2.3733 0.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6693 -3.8819 1.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4675 -4.0064 2.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1336 -4.7503 2.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5901 -0.3060 -0.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7932 1.5106 -1.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7821 3.4847 1.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1456 0.3775 -1.5513 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5300 4.4662 0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0692 3.5901 -1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5356 2.7079 0.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4106 0.6986 1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0556 -0.4202 1.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6622 0.4558 -0.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6443 4.2040 0.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1266 2.2478 2.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 28 1 0 0 0 0 2 22 1 0 0 0 0 2 26 1 0 0 0 0 3 23 1 0 0 0 0 3 27 1 0 0 0 0 4 21 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 21 1 0 0 0 0 6 25 1 0 0 0 0 6 42 1 0 0 0 0 7 25 2 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 15 2 0 0 0 0 9 10 1 0 0 0 0 9 16 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 21 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 17 1 0 0 0 0 15 35 1 0 0 0 0 16 18 1 0 0 0 0 16 36 1 0 0 0 0 17 18 2 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 23 1 0 0 0 0 19 39 1 0 0 0 0 20 22 2 0 0 0 0 20 40 1 0 0 0 0 22 24 1 0 0 0 0 23 24 2 0 0 0 0 24 41 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 29 2 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 M END > 41133336 > 1 > 1 310 134 45 73 62 162 309 92 105 251 248 203 291 26 273 64 141 326 179 366 127 316 277 7 135 320 338 374 89 202 376 349 313 200 379 201 288 128 214 108 65 211 235 142 136 182 196 279 129 12 368 145 378 85 383 43 264 79 243 278 356 294 300 197 241 275 146 323 91 156 157 333 345 32 187 204 86 194 78 164 364 227 137 367 104 158 285 330 30 101 106 385 96 324 23 25 293 371 193 346 325 34 213 72 177 110 60 314 229 287 224 344 77 215 58 82 172 361 340 252 253 40 125 100 188 111 102 150 175 296 342 184 29 375 336 133 169 165 348 113 48 173 254 230 266 9 132 88 306 124 295 245 199 289 250 171 195 221 97 151 355 95 274 24 373 284 369 220 312 318 216 93 22 272 261 282 192 358 37 189 217 343 114 13 163 131 305 190 246 122 337 237 116 144 130 276 174 28 258 249 176 372 143 139 365 94 152 208 53 123 222 233 236 317 120 308 166 14 267 5 263 103 239 281 6 350 262 360 328 52 167 67 154 50 319 256 302 16 51 384 140 212 240 4 41 321 49 228 206 54 354 363 307 181 331 377 210 265 66 148 63 15 315 347 242 362 38 225 75 304 31 55 218 257 115 183 286 270 83 3 185 359 351 339 223 191 121 149 161 59 311 27 147 335 205 35 382 160 238 126 36 244 381 322 117 301 18 168 269 70 180 297 2 303 69 170 290 283 226 10 47 380 153 198 260 327 138 39 56 332 219 119 209 118 20 76 231 352 334 57 19 207 280 33 87 61 107 292 98 370 186 112 99 46 268 232 90 271 259 84 247 42 234 21 298 71 155 81 80 255 329 109 299 44 68 74 341 17 159 357 178 353 8 11 > 39 1 -0.08 10 -0.18 11 0.4 12 -0.3 13 0.24 14 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.57 22 0.08 23 0.08 24 -0.15 25 0.44 26 0.28 27 0.28 28 -0.11 29 0.08 3 -0.36 32 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.37 49 0.15 5 0.05 50 0.15 6 -0.49 7 -0.57 8 -0.15 > 8 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 5 1 7 25 28 29 rings 5 5 8 9 10 12 rings 6 14 19 20 22 23 24 rings 6 8 9 15 16 17 18 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0273A51800000001 > 77.2592 > 45.764 > 10074138 170 17749675215566015123 1100329 8 18336275613030191863 11135609 187 18268410482314545573 11221954 11 18343303652399530830 13140716 1 18407761421713154766 13583140 156 17684365049672663533 1361 2 18408892819252164841 13726171 33 18048891985233795896 14468879 13 18202003269819997582 14725015 67 18192713336989093656 14787075 74 18411139117708070359 14849402 71 18265336110522331986 14955137 171 17400077474584333795 15142526 21 18337675217774509787 161222 619 18267326354995138825 21401589 2 18410848897449964050 23559900 14 16830942721870984847 392239 28 18265063448744250803 5081480 168 13685430410438036099 5776283 40 18269011825512680814 7288768 16 18408320007947680462 9981440 41 18271232933010461990 > 568.1 11.45 5.82 1.52 4.54 1.27 0.14 -11.8 -3.93 0.05 -2.31 0.15 0.88 0.74 > 1224.406 > 316.5 > 2 5 10 $$$$