2997975 -OEChem-03292405413D 44 46 0 1 0 0 0 0 0999 V2000 -0.7733 -0.5174 0.4453 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7415 2.2361 -1.2809 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1335 -1.7199 1.8588 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0337 -1.8865 -1.4391 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2905 -1.3783 1.9669 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0529 -2.3563 0.2956 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7176 0.5585 0.4522 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0428 0.0643 -0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1323 1.7213 -0.3446 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2138 2.2529 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2162 0.6254 0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0565 -0.9391 -1.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1081 -1.6028 1.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0621 -2.6910 1.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4389 0.1697 -0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2792 -1.3945 -1.5296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6300 2.1750 1.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9922 2.8019 -0.9833 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4704 -0.8402 -1.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8899 2.6723 1.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2522 3.2990 -0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7010 3.2342 0.6691 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1896 -1.7025 0.7822 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2617 -1.4577 -0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4569 -0.8616 -0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0567 -0.9151 -1.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1512 -1.5477 -2.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8645 0.8954 1.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2017 1.4137 1.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1448 -1.3704 -1.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5247 -3.5883 0.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2888 -2.8938 2.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3663 0.6019 0.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3040 -2.1766 -2.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0205 1.7564 2.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6585 2.8534 -2.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4223 -1.1939 -1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2391 2.6235 2.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8848 3.7348 -1.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0050 -2.5997 -0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6823 3.6205 0.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8712 -0.4343 0.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0272 -0.5391 -1.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1512 -1.8182 -3.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 13 1 0 0 0 0 2 9 2 0 0 0 0 3 13 2 0 0 0 0 4 24 1 0 0 0 0 4 27 1 0 0 0 0 5 23 2 0 0 0 0 6 14 1 0 0 0 0 6 23 1 0 0 0 0 6 40 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 10 17 2 0 0 0 0 10 18 1 0 0 0 0 11 15 1 0 0 0 0 11 29 1 0 0 0 0 12 16 2 0 0 0 0 12 30 1 0 0 0 0 13 14 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 19 2 0 0 0 0 15 33 1 0 0 0 0 16 19 1 0 0 0 0 16 34 1 0 0 0 0 17 20 1 0 0 0 0 17 35 1 0 0 0 0 18 21 2 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 22 2 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 26 27 2 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 M END > 2997975 > 1 > 1 10 61 23 187 370 102 116 147 91 260 135 262 229 108 268 386 317 387 294 24 86 338 127 285 361 259 362 185 46 228 104 174 182 69 126 68 287 172 123 211 192 258 297 51 311 53 175 143 383 66 154 142 158 376 381 257 71 254 35 341 29 284 302 328 380 212 261 54 58 47 117 14 277 67 161 224 369 124 365 9 31 7 107 364 343 132 20 324 354 337 214 280 295 236 342 379 226 269 96 276 115 85 163 363 56 335 190 164 144 49 205 275 299 366 293 170 41 99 131 389 209 352 180 125 221 283 388 339 65 8 316 109 82 21 375 106 372 118 25 45 282 94 62 156 215 141 95 191 13 353 181 36 312 89 112 17 213 288 64 97 270 313 367 227 50 303 208 204 145 332 98 101 392 138 266 241 243 15 391 291 296 323 155 203 18 12 11 329 153 136 100 210 360 252 256 385 340 92 78 80 393 44 326 278 188 248 307 81 70 314 358 289 149 37 246 42 286 139 334 128 105 152 111 344 165 350 28 184 298 40 26 157 122 355 22 225 249 349 166 356 325 173 121 110 169 76 273 384 377 206 217 200 130 90 247 30 333 140 359 232 198 129 38 194 382 57 16 72 219 202 55 374 34 74 235 195 150 162 330 33 233 5 88 134 2 264 251 133 27 73 305 6 373 48 59 119 347 83 114 245 186 346 75 151 281 178 292 77 159 301 196 87 4 265 197 390 250 322 272 304 19 306 310 43 238 255 274 234 93 84 290 103 222 371 263 39 79 183 351 168 146 167 63 199 318 309 171 218 321 176 120 230 193 271 113 319 177 368 207 253 240 237 331 239 148 179 231 244 394 220 357 267 336 242 327 223 320 348 300 3 137 378 201 216 315 52 60 160 279 32 345 189 308 > 41 1 -0.43 10 0.09 11 -0.15 12 -0.15 13 0.66 14 0.36 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.71 24 0.05 25 -0.15 26 -0.15 27 -0.01 29 0.15 3 -0.57 30 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.28 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.57 6 -0.73 7 0.48 8 -0.14 9 0.42 > 9 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 5 4 24 25 26 27 rings 6 10 17 18 20 21 22 rings 6 8 11 12 15 16 19 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 002DBED700000001 > 60.8919 > 40.598 > 10369192 42 16770942724240586082 10498660 4 18120377558124696942 11524674 6 17626935723815221240 12156800 1 14422863990084979646 12553582 1 18336259042571532099 12788726 201 18192718830220428448 13149001 5 18262528098973266202 13402501 40 18409728495729053248 13533116 47 18058728134666506973 1361 2 18202281424533917502 14347332 77 17979640031279155166 14787075 74 18335144146049200582 14931854 50 18261969461762564014 14955137 171 18055942934200407923 15475509 8 17985280581737002349 16090146 7 17489317361148452891 17093844 170 18190738824770287820 17357779 13 18412270523398963378 17492 54 18187379735422063412 17818456 19 17845942819013428769 1813 80 18270955756936889687 20028762 73 17116628295166077311 20642791 35 18339356366959112321 20691752 17 17895462709387719517 20715895 44 16522986062591028108 20775438 99 17982147209421162031 22182313 1 18043818803964237547 23419403 2 17825700921303310531 23559900 14 18263084473220942028 3298306 158 18050291667460981340 463206 1 18199461254422617956 484989 97 18042982045509076459 532947 4 18337390568658848017 6287921 2 17845357985584130614 6443956 14 18343016701007552368 > 521.32 9.76 3.99 1.74 5.78 2.61 -0.03 -4.29 4.53 -3.87 -0.33 -0.74 -0.57 0.82 > 1134.728 > 280.9 > 2 5 10 $$$$