11958558 -OEChem-04252416503D 47 50 0 0 0 0 0 0 0999 V2000 -8.6632 -1.3427 0.0499 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.2612 -3.0061 -0.7279 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7806 1.5337 0.9247 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2246 0.3625 -1.0300 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7689 1.8009 0.8079 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0265 1.2288 0.9480 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7922 0.0017 -0.4342 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1823 2.0461 -0.5958 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5852 2.1330 -1.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2193 -0.5267 -0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8265 -1.9973 -0.6001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4293 1.8843 0.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7877 1.0048 0.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8878 0.3092 0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5820 1.3298 -0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0935 -0.4448 -0.4525 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3352 1.0442 -1.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7173 2.9668 0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0229 0.9630 -0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4051 2.8854 0.8092 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5493 -2.3190 0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2518 0.0792 0.5894 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6780 -1.4946 -1.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2849 -2.1225 1.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8171 -0.9695 -0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0459 -1.7438 -1.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9663 -2.5523 1.7834 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2992 -3.0541 0.6877 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9275 3.1762 -1.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6174 1.8359 -2.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4228 -0.2638 0.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1423 -0.3521 -1.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7392 -2.2571 -1.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6321 -2.6198 -0.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0251 0.2839 -2.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6883 0.3187 -1.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3679 3.7511 0.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9655 2.5139 1.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2650 1.9448 1.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5810 0.1581 -1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0546 3.6080 1.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8362 0.6902 1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0871 -2.1018 -1.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9820 -1.6978 2.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4977 -2.5568 -1.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5292 -2.4958 2.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2924 -3.4457 0.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 21 1 0 0 0 0 2 28 1 0 0 0 0 3 15 2 0 0 0 0 4 10 1 0 0 0 0 4 15 1 0 0 0 0 4 35 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 38 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 39 1 0 0 0 0 7 13 2 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 17 2 0 0 0 0 8 18 1 0 0 0 0 9 15 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 21 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 14 16 2 0 0 0 0 14 22 1 0 0 0 0 16 23 1 0 0 0 0 17 19 1 0 0 0 0 17 36 1 0 0 0 0 18 20 2 0 0 0 0 18 37 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 24 2 0 0 0 0 22 25 2 0 0 0 0 22 42 1 0 0 0 0 23 26 2 0 0 0 0 23 43 1 0 0 0 0 24 27 1 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 26 45 1 0 0 0 0 27 28 2 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > 11958558 > 1 > 2 144 355 296 87 270 206 21 151 353 288 25 135 214 168 253 182 80 194 247 60 147 128 73 412 373 11 227 426 291 397 438 127 204 152 213 200 348 361 114 193 148 126 322 366 297 378 349 158 420 7 323 267 202 268 44 233 65 121 306 160 181 326 409 381 237 74 192 340 431 218 285 118 320 45 191 53 433 66 236 33 274 18 108 396 319 290 415 428 145 137 336 281 125 215 96 123 20 210 439 427 30 277 175 90 140 263 216 172 120 185 374 174 189 49 12 226 430 91 347 434 199 136 171 197 264 190 432 238 401 275 154 301 333 16 41 386 153 324 187 40 51 390 239 54 303 103 283 276 67 305 282 92 64 159 369 116 89 314 328 242 70 332 312 385 376 367 384 377 423 3 251 13 341 139 223 98 422 178 298 35 117 196 76 71 56 337 78 26 413 50 260 280 86 402 156 157 321 170 17 370 279 75 313 316 36 421 122 391 143 231 356 183 106 329 228 222 83 48 344 339 43 235 209 111 354 294 417 229 334 425 327 14 173 398 42 307 350 389 57 129 88 133 310 266 207 345 162 388 6 395 163 101 112 351 392 4 437 77 408 278 104 424 419 256 24 287 255 252 146 109 155 304 94 72 105 271 289 265 131 134 55 330 232 79 19 59 359 284 100 58 31 299 113 343 360 102 436 295 62 244 52 179 188 195 273 331 169 177 311 317 346 37 224 243 362 107 63 364 39 234 246 371 166 161 34 130 407 93 325 84 85 338 225 429 394 217 435 115 315 165 250 32 335 254 203 387 142 61 38 309 28 262 257 241 406 399 198 393 240 245 302 300 164 365 167 248 8 149 286 258 141 1 368 205 411 400 176 383 221 212 99 292 69 416 249 119 410 418 150 414 211 318 47 379 110 269 403 124 342 219 230 208 180 293 22 46 259 201 82 272 405 382 357 220 9 184 27 15 404 29 68 138 363 358 261 95 97 132 372 380 10 5 375 352 186 81 308 23 > 41 1 -0.11 10 0.3 11 0.18 12 0.1 13 0.27 14 -0.15 15 0.57 16 0.23 17 -0.15 18 -0.15 19 -0.15 2 -0.08 20 -0.15 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 0.11 26 -0.15 27 -0.15 28 -0.11 3 -0.57 35 0.37 36 0.15 37 0.15 38 0.4 39 0.27 4 -0.73 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.58 6 0.03 7 -0.57 8 -0.14 9 0.2 > 8 > 10 1 1 hydrophobe 1 3 acceptor 1 4 donor 1 5 donor 1 6 donor 4 5 6 7 13 cation 5 2 21 24 27 28 rings 5 6 7 13 14 16 rings 6 14 16 22 23 25 26 rings 6 8 12 17 18 19 20 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 00B6791E00000002 > 55.1809 > 50.897 > 10622 236 17972025955910560842 117089 54 17913501134245891598 12107183 9 18198915699963062633 12596602 18 17704072885178511280 12838863 1 18114174187158371250 13150687 139 17896626023725661972 13533116 47 18410855494593713593 1361 2 18409449189510659578 13617811 41 15430035457469573799 13692114 37 18341611573578135862 14251740 57 18272653394616934398 14347332 77 18336263457893312709 14681490 219 18335420144942732113 15001296 14 18338512057724026598 15003188 105 18115589232600281050 15119646 104 18410858759243339331 15183329 4 16298100986746512237 15347590 135 17988912419226600000 15721738 202 18272933812551811730 15927050 60 17910952771165799044 17134984 74 17967252022198489826 17492 89 18123753058948985534 19026451 147 18187639147141602218 19315092 285 17532921715656488482 20028762 73 18343022151817144326 208703 8 18341331085463384406 21197605 99 18413108360435137542 21585483 132 18057587954025632743 23522609 53 17982487981149098361 23559900 14 18190179177694047033 3886686 26 17195743164262253120 397830 11 12319446749813470541 4073 2 18122345950305801905 4098825 35 18040712538103820973 46194498 28 17385723642398828868 463206 1 18410013273240189466 5104073 3 17345766329531741673 5283384 97 18335138687398766886 57828716 16 17489599935388339867 6636735 143 14045741543723802575 > 560.23 20.03 3.88 1.24 30.34 0.49 0.16 12.47 -1.74 -5.35 0.62 -0.67 0.35 -1.86 > 1192.965 > 318.2 > 2 5 10 $$$$