11005 -OEChem-03052306253D 44 43 0 0 0 0 0 0 0999 V2000 -8.2750 0.6505 0.0672 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2651 -1.3804 -0.0293 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7563 0.4532 0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4700 -0.3743 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9959 -0.4439 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7675 0.5253 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2806 0.3867 0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0876 -0.2518 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5548 -0.4630 0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3605 0.5959 -0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8738 0.3143 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6482 -0.2336 -0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1431 -0.5389 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9037 0.6403 -0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4200 0.2795 -0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1870 -0.1599 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7638 1.0651 0.9887 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 1.1416 -0.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4693 -1.0012 -0.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4301 -1.0480 0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9811 -1.1183 0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9806 -1.0703 -0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7521 1.1748 0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7301 1.1838 -0.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2835 1.0359 0.9565 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2967 1.0462 -0.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0739 -0.9476 -0.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1394 -0.8707 0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5188 -1.1528 -0.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5595 -1.0878 0.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3370 1.1834 -1.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3663 1.3129 0.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9293 0.9838 0.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8516 0.9603 -0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6475 -0.8643 0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6718 -0.9152 -0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0862 -1.2222 -0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1946 -1.1615 0.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9200 1.2598 -0.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8909 1.2962 0.8298 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5283 0.9508 0.7113 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4182 0.8848 -1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2931 -0.3798 -0.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1106 0.1378 0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 44 1 0 0 0 0 2 16 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 M END > 11005 > 1 > 1 158 373 382 378 307 180 3 231 286 33 346 215 331 393 151 279 250 275 10 106 62 16 173 263 110 73 109 11 120 17 338 269 104 255 113 105 372 128 72 146 34 89 86 397 46 91 391 25 22 63 359 52 178 186 56 267 217 283 148 140 216 139 400 203 15 236 392 294 147 122 227 277 245 83 333 57 243 137 403 386 183 191 78 369 246 126 320 288 111 59 196 176 116 349 30 264 41 371 368 249 195 301 334 233 131 9 170 242 37 308 256 290 5 67 60 48 303 77 219 39 257 74 76 253 379 35 64 45 344 58 71 157 185 396 121 159 404 329 201 209 296 280 188 232 348 299 291 375 305 174 337 332 343 394 112 328 175 258 298 221 224 31 268 162 115 205 223 150 55 199 103 27 100 107 362 399 272 356 172 47 353 32 36 214 80 237 134 98 293 311 313 97 161 96 18 312 50 270 407 88 304 374 123 6 40 318 118 395 129 179 212 384 261 202 327 336 350 342 335 197 190 361 251 385 156 339 189 69 81 408 194 200 204 90 259 85 38 282 127 405 138 99 54 225 213 281 125 278 23 130 92 171 181 29 192 169 87 230 79 252 254 402 61 68 330 284 26 234 240 163 53 239 271 376 365 143 182 300 367 355 210 166 7 341 410 295 101 132 310 247 297 155 345 366 302 314 21 2 226 66 387 165 117 323 164 49 319 119 354 241 347 198 266 82 206 306 315 325 24 401 358 248 51 14 177 94 136 19 4 220 322 28 42 84 102 75 95 352 390 8 357 13 363 409 184 222 44 321 381 142 12 168 133 149 108 152 398 273 235 360 326 187 388 43 153 65 141 406 276 389 154 340 208 93 364 262 228 265 238 229 20 145 383 260 370 309 144 351 193 160 316 380 285 167 377 274 211 207 317 218 411 124 114 289 135 292 70 244 287 324 > 5 1 -0.65 14 0.06 16 0.66 2 -0.57 44 0.5 > 12 > 4 1 1 acceptor 1 15 hydrophobe 1 2 acceptor 3 1 2 16 anion > 16 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00002AFD00000001 > -0.0839 > 20.356 > 11315181 36 18343023294557324777 12091667 2 17530684304246806301 13533116 47 17023171696152319512 13885169 127 18412545384083924545 14123256 10 18410575080373386372 14251764 18 17748823007996172146 14251764 46 18410575084663078915 16120349 18 17822294630756178468 17834076 25 18410292510180021729 18006028 8 18413107259979257528 21150785 3 17530684307787367132 21315763 28 18409448081414274148 22224240 67 17240763995417879698 232437 2 18411982468189697583 23521765 1 18341894090834051076 246663 6 17561084705026364884 28498 318 17131835348473580244 33684 2 18410573980856483848 4325135 7 18261110772671145334 59567204 34 18200876163756020865 67123 10 18409449198284742420 8209 1 18410573985156732384 > 317.53 31.29 0.88 0.61 11.33 0.09 0 1.05 0.8 -0.65 0 0.1 -0.01 -0.04 > 574.107 > 203.4 > 2 5 10 $$$$