3616080 -OEChem-05231316373D 58 60 0 1 0 0 0 0 0999 V2000 -9.1374 2.0287 0.2242 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0498 -1.6757 1.1784 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9169 0.4921 -2.2795 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9020 -0.5287 1.5652 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 -0.8446 -0.5149 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9778 0.8119 -1.2357 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0698 -1.2748 0.4046 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7472 0.2153 -0.1734 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0331 1.1929 0.9477 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0467 2.2921 0.5725 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8034 -0.8935 0.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5482 -1.7512 -0.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7487 0.1817 -1.4366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1038 -1.4898 0.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8992 -0.6603 0.7657 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4621 3.1977 -0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3812 1.7134 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5324 -1.1952 0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7920 -2.4760 -0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3967 -0.7377 0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4236 -2.6310 -0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9044 0.1251 -0.5389 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8829 0.6583 1.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8537 -3.3732 -0.6947 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3091 0.6361 -0.3348 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3803 -0.1203 -0.7844 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5042 1.8533 0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6789 0.3524 -0.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8029 2.3258 0.4889 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8902 1.5754 0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6393 -0.2483 -0.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4322 0.6413 1.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1022 1.6586 1.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2235 2.8962 1.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3084 1.5185 -1.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0859 -1.8647 -1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8925 -2.7226 -0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6618 2.8367 -1.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9558 4.1763 -0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3922 3.3825 -0.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3014 1.2041 -0.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7783 1.0032 0.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1183 2.5156 -0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3895 -0.1677 1.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0780 -1.5770 0.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1072 -3.4812 -0.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2297 0.9756 -0.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8630 -0.4437 -1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0358 0.5394 2.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6545 1.3309 1.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0690 1.1763 1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4204 -4.2335 -1.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4594 -3.7618 0.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5108 -2.8604 -1.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2256 -1.0751 -1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6635 2.4434 0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5258 -0.2319 -0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9677 3.2776 0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 11 2 0 0 0 0 3 13 2 0 0 0 0 4 18 2 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 6 35 1 0 0 0 0 7 15 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 34 1 0 0 0 0 12 18 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 14 21 1 0 0 0 0 15 23 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 19 21 2 0 0 0 0 19 24 1 0 0 0 0 20 22 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 22 25 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 55 1 0 0 0 0 27 29 2 0 0 0 0 27 56 1 0 0 0 0 28 30 2 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 M END > 3616080 > 1 > 1 18 222 292 145 200 224 296 216 83 14 184 199 373 92 364 141 444 255 130 454 58 164 3 61 407 416 426 189 51 359 250 52 298 254 75 335 452 44 123 347 383 13 431 245 380 174 375 62 381 346 157 446 223 315 217 161 101 235 240 7 89 339 261 8 289 84 118 168 453 331 433 301 376 313 294 136 172 111 149 68 71 356 418 182 297 205 299 86 147 155 404 409 390 140 323 169 40 132 302 236 333 103 25 399 252 100 206 260 165 185 102 432 438 33 143 287 53 232 422 400 187 269 94 325 129 338 70 109 244 227 291 139 108 276 279 329 124 105 371 104 233 273 110 386 186 286 55 121 284 34 263 434 107 448 77 228 69 167 195 366 270 127 393 204 57 417 392 262 341 214 288 196 35 73 47 177 207 179 369 389 442 334 230 16 320 258 349 91 158 219 312 96 340 2 326 322 362 74 42 138 321 440 398 415 119 37 170 367 23 310 282 162 257 377 357 401 319 134 10 66 408 190 194 397 421 208 300 242 99 435 173 193 202 150 243 423 253 192 387 428 211 126 234 445 352 332 201 148 427 225 122 97 350 309 271 46 181 142 221 441 283 305 239 48 328 4 267 117 411 81 251 264 402 79 115 65 38 213 363 212 125 391 76 413 144 360 135 324 191 430 424 256 429 372 29 379 30 50 19 368 436 85 9 450 178 131 160 28 318 146 370 280 316 290 133 166 112 6 337 210 176 64 87 60 26 412 218 449 345 11 405 247 114 175 396 327 336 163 15 419 311 154 171 31 67 285 443 268 39 420 265 95 403 277 32 116 394 437 274 266 307 365 152 353 304 344 88 237 410 447 293 98 358 188 382 45 395 226 27 406 80 159 249 314 198 82 354 197 43 451 414 54 59 384 220 21 12 183 456 93 49 203 425 330 361 215 278 351 41 246 378 5 295 229 355 106 20 120 306 343 63 156 281 22 180 72 24 385 248 113 439 151 348 272 238 241 17 78 259 36 374 275 128 455 308 56 209 137 342 317 303 153 388 90 231 > 32 1 -0.19 11 0.57 12 0.36 13 0.69 14 -0.09 15 -0.33 18 0.6 19 -0.33 2 -0.57 20 0.26 21 -0.15 22 0.14 23 0.18 24 0.18 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.19 35 0.37 4 -0.57 46 0.15 5 -0.42 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.73 7 0.05 8 0.36 > 8.6 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 cation 3 10 16 17 hydrophobe 5 5 6 8 11 13 rings 5 7 14 15 19 21 rings 6 25 26 27 28 29 30 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 00372D5000000001 > 55.8779 > 45.671 > 10 15 15213025950600165734 10280341 67 17985539195168300112 10554248 39 17917439674663129638 10835480 77 18272371992575279994 10906281 52 17774734086369232107 11135609 187 18343584015148380307 11409948 41 15625681419014594340 117089 54 8862678927344879736 12539765 74 17988648441782726223 12895836 83 18411135844747941547 13668630 136 11887665174668370429 13673619 4 11455892451313763866 13782708 43 12035446142515532315 14251757 52 18408039606560014681 14849402 71 18411981373748939137 15183329 4 16271927087114844043 15347591 1 18411136983104913162 15352257 5 9007063469545764032 15510800 12 11383828320720934925 1577012 14 18407754841823218159 15840311 113 18260268516557150990 16126227 98 18411700998230361423 17134984 74 14476951273020216127 19302320 297 17676776456636550804 19427546 20 18269554017172475855 2026 5 8934993768897459649 20511986 3 18337101363279055286 20715895 44 18410578400921208924 20982279 24 11599444780031744213 21033648 29 17531251694843178906 21150785 3 17489586770981111249 21298829 104 18408041835954145716 21304304 249 8934994880723725049 21424621 283 18409446977475687107 23576562 1 18199180870895374605 24771293 8 18408602569894463613 25025965 108 11892209487025262913 25269216 80 17203033197686259447 255183 313 14707209941937780699 255183 451 10159699110215215938 2838139 119 18040994017053453231 3472631 163 18413110584763563990 3633792 109 18343306942830113570 3711267 37 18200322009895589457 3918712 181 18412258398886310489 397830 11 16226633848032970009 4073 2 18408323277183437619 439807 62 9583524226375899656 445580 126 18113334210869838692 45377200 153 15625356036792288965 465052 167 7925909283896689306 5104073 3 15647909274064964136 563151 74 17022902324472498899 57724786 102 16371301055412878790 5937810 71 17632022957895110025 636775 8 8574443049724560576 6712543 237 14851607683064146265 6898599 12 18199186363721027590 9831232 110 8285935591799127456 9896288 288 11314845991917626855 9962374 69 9079106740347184240 > 577.56 25.42 3.17 1.22 10.8 0.33 -0.21 -25.8 -1.47 0.2 -0.09 -1.06 -0.05 -0.95 > 1226.894 > 328.3 > 2 5 10 $$$$