71297234 -OEChem-04162403513D 50 51 0 1 0 0 0 0 0999 V2000 0.9903 0.2157 -1.2867 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3786 -0.8442 -0.3067 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3939 -0.1512 -1.3382 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2682 -3.2206 0.0120 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1727 -1.7616 1.6062 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7584 -1.6459 1.9622 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0675 0.8091 2.6425 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1213 0.0922 -2.3101 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3201 1.3735 0.2458 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0239 2.5946 1.1954 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3547 0.5022 0.2299 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7872 -1.2011 -1.2496 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3342 -1.7972 0.0527 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7961 -1.3972 0.2767 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9671 0.1155 0.1156 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4227 -0.8329 0.9996 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7916 -1.0285 -0.3824 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3407 0.6316 1.4296 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3665 0.5953 -1.2094 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9043 1.5489 0.3392 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7123 -1.4411 -1.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2485 1.2400 -1.0136 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8666 2.0391 -2.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7620 1.7135 0.7624 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2609 1.8504 0.7861 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2812 -1.6595 -2.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7403 -1.4705 0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4587 -1.9485 -0.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4213 0.6067 0.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4739 -1.1451 0.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9974 -2.0588 -0.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2969 0.8940 1.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4087 1.6897 -1.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7430 2.5965 0.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9232 -2.5160 -1.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0640 -0.9776 -2.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1788 1.4803 -0.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0567 -0.1282 -0.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9129 1.7611 -2.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3393 1.8264 -3.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8112 3.1147 -1.9629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7727 -3.5228 -0.7625 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6019 -1.2772 2.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8115 -2.5666 1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0097 1.7496 2.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9979 0.7123 -3.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4920 0.5026 -0.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6839 1.1302 1.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5343 2.8619 1.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6706 1.6681 -0.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 19 1 0 0 0 0 2 17 1 0 0 0 0 2 21 1 0 0 0 0 3 17 1 0 0 0 0 3 22 1 0 0 0 0 4 13 1 0 0 0 0 4 42 1 0 0 0 0 5 14 1 0 0 0 0 5 43 1 0 0 0 0 6 16 1 0 0 0 0 6 44 1 0 0 0 0 7 18 1 0 0 0 0 7 45 1 0 0 0 0 8 19 1 0 0 0 0 8 46 1 0 0 0 0 9 20 1 0 0 0 0 9 47 1 0 0 0 0 10 24 2 0 0 0 0 11 15 1 0 0 0 0 11 24 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 13 27 1 0 0 0 0 14 15 1 0 0 0 0 14 28 1 0 0 0 0 15 19 1 0 0 0 0 15 29 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 20 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 22 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 M END > 71297234 > 0.8 > 1 270 286 298 52 376 129 265 99 238 69 94 48 283 365 196 216 198 209 152 354 249 234 74 218 19 269 170 213 53 233 337 183 26 75 79 381 211 295 24 23 227 191 181 188 189 256 300 16 130 266 156 339 124 123 333 302 83 271 150 57 9 226 190 34 289 356 46 319 221 106 248 378 30 109 78 313 355 357 210 264 309 350 230 306 290 229 308 294 314 334 323 38 254 331 280 29 63 263 91 252 54 267 231 341 108 143 223 206 284 368 307 55 220 253 202 322 119 179 97 93 40 131 275 82 348 51 144 42 59 20 112 250 358 301 101 68 303 240 168 184 67 340 273 133 321 98 262 154 296 43 163 121 374 353 235 89 103 159 285 115 299 36 126 199 175 255 317 14 260 258 237 344 141 139 114 332 272 17 136 166 104 102 39 207 338 326 134 71 328 268 117 318 379 18 259 49 113 145 246 324 282 162 146 160 5 35 347 95 225 140 217 369 371 127 80 167 6 44 279 56 148 122 352 278 342 3 171 61 96 224 288 111 312 243 72 370 293 362 383 155 153 287 22 315 172 182 382 187 281 87 330 277 204 241 81 257 105 215 192 373 316 47 372 178 203 327 222 32 297 185 37 351 149 7 239 367 335 244 76 274 236 58 291 110 363 329 228 120 28 135 195 118 205 377 85 242 169 251 304 346 380 173 364 62 197 310 138 132 276 2 151 157 292 366 31 60 336 232 245 25 165 116 212 247 100 4 359 137 92 201 349 125 8 208 15 176 325 384 261 158 375 343 345 41 142 84 361 45 107 147 12 73 320 360 27 177 66 11 174 13 194 50 219 21 77 200 86 64 193 10 88 33 90 186 65 180 311 128 214 161 164 70 305 > 31 1 -0.56 10 -0.57 11 -0.73 12 0.28 13 0.28 14 0.28 15 0.3 16 0.28 17 0.56 18 0.28 19 0.56 2 -0.56 20 0.28 21 0.28 22 0.28 24 0.57 25 0.06 3 -0.56 38 0.37 4 -0.68 42 0.4 43 0.4 44 0.4 45 0.4 46 0.4 47 0.4 5 -0.68 6 -0.68 7 -0.68 8 -0.68 9 -0.68 > 7.4 > 19 1 1 acceptor 1 10 acceptor 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 1 12 13 14 15 19 rings 6 3 16 17 18 20 22 rings > 25 > 9 > 1 > 0 > 0 > 0 > 1 > 2 > 043FE8D200000001 > 60.6935 > 96.547 > 10042902 136 12540692639554036680 10366900 7 17678195956069679567 10498660 4 17561086899353798137 10928967 22 12685094761004063240 11135609 201 17917152796474727091 11640471 11 17631445683829818151 11796584 16 12902087779239819682 12422481 6 17896578662609228034 12633257 1 16732986456993046360 12892183 10 17894628149602035562 13103583 49 15140955136906368028 13224815 77 18272938206461181655 13544653 18 12324235092428831542 13583140 156 18334851761823747185 14178342 30 17458630033596148683 14251764 38 17981321184362728825 14289901 80 17530974600179209071 14739800 52 17416379126736118058 14955137 171 17167856492304071260 15209294 21 18339350972627414004 15475509 84 17975115562579279592 17780758 139 15791442738474436925 1813 80 13334744487582910879 193927 3 7997694254874823908 20739085 24 18113615639266424254 21033648 29 17677330498885354517 21864079 5 17631745876020426897 221357 26 10807931565936153305 23379529 103 9655281692157202476 23503953 91 17240205438804382981 23559900 14 17824273600412883839 2838139 119 16988561360008312688 312425 83 16056053337045045405 3472631 163 17918274238458963869 3737641 26 13479949279472373936 463206 1 12035739725021524505 474 4 17846499192944034295 5104073 3 18261108547894150995 57724786 102 18059020466634519090 633830 44 17632307739204710630 6431902 208 7853587820079961344 7808743 9 17560805471606020554 7970288 3 11025803084830705273 9981440 41 18040986320540630079 > 450.81 11.87 2.61 2.04 5.48 0.39 -0.07 -9.1 -3.68 1.36 -0.33 -1.57 -0.33 1.22 > 919.343 > 256.1 > 2 5 10 $$$$