67245032 -OEChem-04242415443D 40 42 0 1 0 0 0 0 0999 V2000 -1.0772 2.2082 -0.9638 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7563 -2.1713 -1.0521 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3994 0.0408 0.0045 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8183 -1.4790 0.0190 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1510 0.5664 0.7296 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4766 2.5271 -0.4304 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7172 -0.8065 1.1710 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4103 -0.7649 -1.1950 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5220 0.4412 -0.8547 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6394 -1.9573 0.7397 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3436 0.0379 2.2873 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6571 -0.3153 -1.9546 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2279 0.8058 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7681 1.5607 0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0837 1.5457 1.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0735 0.5442 0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9878 -0.8035 0.8716 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0655 0.9743 -0.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8941 -1.7209 0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9718 0.0570 -0.8908 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8862 -1.2906 -0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7967 -1.2599 1.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8495 -1.4530 -1.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1795 0.8419 -1.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1049 1.2259 -0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0833 -2.6613 0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9654 -2.5198 1.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4040 -2.2747 -0.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2748 0.5187 1.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6586 0.8301 2.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5662 -0.5842 3.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2709 0.3653 -1.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2785 -1.1736 -2.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3805 0.2067 -2.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9505 1.3186 2.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5338 2.5474 1.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2203 -1.1508 1.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1416 2.0210 -0.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8278 -2.7702 0.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7439 0.3914 -1.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 21 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 28 1 0 0 0 0 5 13 2 0 0 0 0 5 14 1 0 0 0 0 6 14 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 29 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 12 33 1 0 0 0 0 12 34 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 18 20 2 0 0 0 0 18 38 1 0 0 0 0 19 21 2 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 M END > 67245032 > 0.6 > 1 293 350 119 151 231 357 216 82 60 289 156 152 179 218 268 210 207 136 363 200 227 313 109 120 251 157 162 301 243 211 185 74 107 142 235 172 237 374 163 385 94 348 213 198 358 77 248 95 328 114 299 311 7 288 256 69 347 57 344 164 110 52 381 193 171 236 278 383 369 177 317 338 337 197 219 366 349 220 61 274 183 353 372 189 321 286 332 194 290 126 98 138 322 178 259 180 386 376 225 380 174 307 327 199 234 78 247 221 41 371 282 364 230 43 367 356 5 294 202 191 115 239 56 14 141 238 370 262 319 283 201 91 143 161 302 388 118 323 249 295 25 204 70 168 331 250 85 144 13 354 34 373 165 306 106 336 379 315 296 233 329 257 384 8 108 173 214 37 79 387 125 254 298 215 51 245 291 352 22 169 205 23 116 252 277 339 166 269 308 133 145 181 303 264 124 312 281 359 36 26 33 342 346 147 280 355 135 66 272 292 305 27 53 87 340 228 263 101 39 93 100 12 320 64 67 341 316 209 129 365 170 9 35 75 333 18 113 46 182 188 351 361 334 226 112 31 21 175 335 15 258 131 105 212 377 190 20 167 16 128 99 375 246 260 362 309 84 270 90 11 71 265 343 146 223 92 83 300 324 368 378 203 208 176 240 297 241 127 88 232 10 38 284 285 103 96 287 102 32 279 104 192 44 80 242 382 330 222 62 132 159 326 6 73 134 160 139 72 229 19 186 137 140 314 345 76 360 30 149 154 275 130 68 244 266 195 304 42 150 325 55 117 59 255 121 47 273 148 24 122 3 4 54 267 153 224 196 50 48 2 184 40 155 111 81 28 253 158 17 261 123 187 89 97 49 58 276 310 86 217 29 318 271 65 45 206 63 > 24 1 0.18 10 0.27 13 0.46 14 0.34 15 0.32 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.19 20 -0.15 21 0.19 28 0.36 3 -0.82 37 0.15 38 0.15 39 0.15 4 -0.9 40 0.15 5 -0.57 6 -0.51 7 0.37 8 0.27 9 0.37 > 4.2 > 7 1 4 cation 1 4 donor 3 3 5 13 cation 3 5 6 14 cation 5 1 5 6 13 14 rings 6 16 17 18 19 20 21 rings 6 3 4 7 8 9 10 rings > 21 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 040213E800000001 > 40.5885 > 35.748 > 10319926 262 13542197086005162204 10498660 4 16732703844071632800 10928967 22 18273215270728766542 10968037 57 18272936003095628963 11089746 13 12035739751729623206 12403259 118 13758358881893315899 12553582 1 18259988162682845680 12596602 18 15769772464134935178 12633257 1 15698002976086088519 12670546 177 17167859794184440284 12760667 363 18270965648294032138 12788726 201 17604414207540866741 12839892 36 14620515661932516373 12892183 10 14189581797578019540 12895836 83 15068620483371057415 12925494 130 10950681156708776835 13103583 49 17274557450499811658 13533116 47 17917145134516626321 13544653 18 18413673521526433592 13675066 3 13686304564852299624 13914758 101 17274823533237048289 14178342 30 13613701656275879233 14251757 5 17822005364038944877 14251764 75 8933840419321930166 14366163 111 15719385135867452652 14386348 63 18260543463209867489 14790565 3 17613426754188452477 15183329 4 18337662037057922741 15188451 53 15985094215647894695 15475509 8 18187921734562432205 17349148 13 17203328961560188245 17357779 13 18333726931411383229 17857418 61 17489868254099513207 17870717 6 18040714771170192967 1813 80 18059588996078122636 18222031 100 18131343124716269452 193927 3 18202289095498079238 19784866 240 18130786780902545519 19784866 34 7853577906767447077 200 152 17917706950899355025 20281475 54 18412550903117023560 20645477 56 10303820899138580921 20645477 70 18336258058760381120 20871999 31 17894910698273168884 21307412 95 18408885122929226855 21401589 2 8934706791190929844 21713013 43 18260549974981707548 2215653 11 18336535088989032431 22950370 63 18341344335379054312 235170 7 17095240319914455694 23557571 272 18042105636142107172 23559900 14 18187920737475819813 23596394 208 18186794798987572394 2838139 119 11025799829709179158 2871803 45 18260827086176582794 2916195 48 9079118856075477263 3004659 81 17095786738596511050 312425 83 15069453831401633002 314194 84 18130790096358990894 3472631 163 14056721235988388687 34797466 226 17313675956702298084 4259306 186 18411700976322917462 4463277 69 18343299292569875164 46194498 28 17387698442723139437 465052 167 18060419152857365566 59682541 52 18265590166501438431 59755656 520 18124872362119118061 7808743 9 10374997814960168562 7970288 3 17845937321471146790 960060 61 18334008410862273164 > 408.82 12.97 2.26 1.56 2.65 0.32 0.22 -7.73 -5.46 0.97 -0.19 -1.67 -0.13 1.07 > 850.051 > 236.6 > 2 5 10 $$$$