4261 -OEChem-05042401223D 48 50 0 0 0 0 0 0 0999 V2000 4.1752 -0.5800 0.2858 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3142 -1.5495 -1.5099 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8486 -1.1359 2.0763 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6731 -2.2294 0.0378 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9270 0.1645 0.0450 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2803 2.4606 1.6826 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4161 2.9031 -1.2673 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2576 -2.5839 0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6183 -3.1531 0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2626 -1.5325 -0.4136 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4027 -1.8614 1.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3287 -2.7864 -1.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6674 -1.3338 0.8322 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5934 -2.2587 -1.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5805 -0.9806 -0.6856 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1374 0.8994 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3015 2.0168 0.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1425 0.4700 -0.8412 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1973 -1.3006 0.9119 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8126 0.4279 1.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5027 2.7239 0.7624 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8525 1.1200 0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3437 1.1772 -0.8921 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5238 2.3042 -0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1535 0.6499 0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5286 2.2344 -0.4975 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0953 1.3112 -0.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6798 2.4227 -1.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7084 -3.4236 1.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7797 -4.0708 -0.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0457 -1.7095 2.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1850 -3.3481 -1.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1646 -0.8101 1.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0368 -2.4202 -2.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0408 -2.2555 -0.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2186 0.5608 0.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0897 -0.3874 -1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0655 1.1513 1.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2777 -0.0326 1.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6567 3.6041 1.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1399 0.8516 -1.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4591 2.8548 -0.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4487 -0.2260 0.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4080 1.9636 1.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4409 3.2794 2.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5225 2.6412 -0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1221 0.9670 -0.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3758 2.9736 -1.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 15 2 0 0 0 0 3 19 2 0 0 0 0 4 9 1 0 0 0 0 4 19 1 0 0 0 0 4 35 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 36 1 0 0 0 0 6 17 1 0 0 0 0 6 44 1 0 0 0 0 6 45 1 0 0 0 0 7 26 1 0 0 0 0 7 28 2 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 12 14 2 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 21 2 0 0 0 0 18 23 1 0 0 0 0 18 37 1 0 0 0 0 20 22 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 24 1 0 0 0 0 21 40 1 0 0 0 0 22 25 1 0 0 0 0 22 26 2 0 0 0 0 23 24 2 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 27 2 0 0 0 0 25 43 1 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > 4261 > 1 > 1 234 184 300 59 93 333 36 319 235 130 403 343 57 149 142 280 314 80 103 228 387 363 352 351 334 91 89 109 241 374 404 259 209 433 27 301 195 190 40 173 365 395 34 281 384 117 303 46 87 108 264 5 276 335 54 176 289 293 15 358 137 164 398 62 250 123 110 113 422 377 148 399 95 44 414 360 249 431 23 214 349 169 364 295 345 112 270 239 185 321 415 248 88 311 97 350 240 262 212 49 430 408 14 346 39 225 263 288 313 51 327 283 298 425 401 211 122 421 252 19 229 420 200 406 410 194 177 383 308 56 223 309 362 171 245 61 152 325 140 306 354 312 33 134 64 326 138 99 419 178 409 25 107 268 429 188 265 124 144 369 24 359 423 118 357 70 198 79 202 424 247 189 50 302 426 322 330 329 47 186 307 254 133 131 155 331 416 332 344 317 217 394 153 210 26 104 411 402 258 405 127 43 318 141 274 337 413 69 407 90 151 428 30 260 92 222 266 174 52 287 267 417 4 233 41 341 136 275 242 159 172 376 191 163 154 208 192 273 432 418 8 20 160 63 73 320 120 75 347 66 22 255 286 60 165 412 29 292 183 146 272 342 18 316 114 9 224 32 16 371 98 310 182 101 253 129 230 434 261 121 162 7 68 201 236 299 85 168 204 368 187 304 290 21 340 355 3 338 391 180 125 119 196 336 328 348 220 243 361 28 37 393 305 392 227 390 356 6 48 139 400 205 86 199 74 380 78 244 279 271 257 147 175 84 45 238 67 397 381 385 379 42 2 157 94 76 11 427 339 158 167 315 58 353 17 96 150 145 111 291 156 38 213 278 294 246 284 105 31 207 226 206 116 367 366 71 323 82 296 83 221 55 10 370 197 203 232 215 53 388 143 375 324 35 106 282 396 102 219 166 135 269 218 373 237 372 181 193 132 128 386 115 65 389 13 216 81 378 382 170 277 256 297 179 12 285 161 100 72 251 231 77 126 > 44 1 -0.43 10 0.09 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.54 16 0.12 17 0.1 18 -0.15 19 0.78 2 -0.57 20 0.42 21 -0.15 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 0.16 27 -0.15 28 0.16 3 -0.57 31 0.15 32 0.15 33 0.15 34 0.15 35 0.37 36 0.37 37 0.15 4 -0.73 40 0.15 41 0.15 42 0.15 43 0.15 44 0.4 45 0.4 46 0.15 47 0.15 48 0.15 5 -0.55 6 -0.9 7 -0.62 8 -0.14 9 0.44 > 9 > 10 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 cation 1 6 donor 1 7 acceptor 6 16 17 18 21 23 24 rings 6 7 22 25 26 27 28 rings 6 8 10 11 12 13 14 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 000010A500000001 > 88.6239 > 50.749 > 10533779 1 18335407007113177268 11273773 42 18411696595614518399 1200032 147 18260547818997977954 12013929 112 18341346518119305422 12895837 130 18412262861388427447 13248334 5 18121216481166248122 14150022 121 17824272707381583099 14251764 75 18333449859213949178 14394314 77 18261394472299380917 14428016 204 18040156218751463365 14617042 71 18338238159935185441 14664723 55 18411145748932080860 14840074 17 18259981574098018269 14931854 50 17704356558898720704 15064981 113 17417549003003144764 15064981 194 18045226183037496870 15198563 99 17628615747407020359 15510800 12 11527655401762126372 15685185 35 18335705000090548141 15840311 113 18335423405297378143 16120349 67 18342464763677176194 16992752 21 18129089195681007455 17899979 129 18340773650480216102 190975 80 8862941668021826854 19438510 23 18186521029477804818 2026 5 10375867472860548797 20691028 202 18262517134596888644 21298829 104 18408886247862251812 21307412 95 13758067532939655799 21585482 111 18189332381673261197 23569943 247 9871745806967814053 270888 7 18408040732305637034 2748736 6 18409443700420817328 2838139 119 18200590414779596910 397830 11 17968386680197874379 4058900 60 18408885135708828570 4169191 19 18335414639554398797 4258327 124 18412260632637841867 4366758 26 18409455777659020156 445580 204 18342175579228524240 508180 173 17988923426741735824 54583773 228 18412254044685570061 5718773 13 10159700192192889998 57634706 229 17968950807019696834 57724786 102 18260540113927252114 5911458 16 18409167718580937628 59682541 52 16774083947520254086 6673363 416 18126286586825746159 7970288 3 9295298231106556452 9689198 14 18260553324660689282 > 538.69 25 4.07 1.4 14.39 0.32 -0.12 -30.99 4.79 0.17 0.36 0.07 0.04 -3.77 > 1160.56 > 293 > 2 5 10 $$$$