21774569 -OEChem-04262415593D 56 56 0 1 0 0 0 0 0999 V2000 -2.2252 -2.3669 -0.5142 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9776 -1.3025 0.2834 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5793 3.0307 1.5640 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4990 3.5861 -0.3538 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9241 -1.1834 -0.9207 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4374 -1.2112 -0.7944 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7524 -0.5664 0.1405 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5749 -1.3437 -2.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1124 0.8852 -0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1122 -0.0358 -2.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4036 1.9188 0.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1546 0.3837 -2.7316 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1583 1.7661 1.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4013 -0.3590 -2.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9546 2.4153 0.5247 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1439 0.3433 -1.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3349 -2.3349 1.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9125 -1.7917 -0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3141 2.3451 1.3756 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8365 -2.0555 1.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8184 -0.2971 -0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3110 -2.5871 2.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1688 -2.2856 2.7949 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4960 3.0466 0.7437 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3817 -1.1780 -1.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9361 -0.7419 0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2647 -0.6953 1.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2593 -1.9996 -1.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1247 -1.8708 -2.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9940 1.0957 -0.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9010 0.6328 -2.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4746 -0.9101 1.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7422 2.9287 0.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3043 1.3656 -3.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3350 2.2755 2.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9085 0.7371 1.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0497 -0.3815 -3.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1667 -1.3961 -2.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7729 1.9309 -0.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1799 3.4668 0.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1805 1.4295 -1.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5102 -3.4170 1.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8788 -1.8968 1.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9804 -2.0466 -0.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4761 -2.3379 -1.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1268 2.8161 2.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5899 1.2976 1.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2899 -2.5275 0.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6421 -0.9788 1.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3504 0.2908 0.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4688 -3.6703 2.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8685 -2.1322 3.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.2080 2.7579 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7615 -2.7667 2.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5199 -2.6592 3.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3478 3.4898 1.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 2 32 1 0 0 0 0 3 24 1 0 0 0 0 3 56 1 0 0 0 0 4 24 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 2 0 0 0 0 9 30 1 0 0 0 0 10 12 2 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 19 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 21 2 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 21 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 24 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 22 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 M END > 21774569 > 1.2 > 1 123 91 189 16 319 428 131 395 349 101 391 166 156 158 340 142 251 282 357 231 331 286 352 430 404 289 176 89 208 323 427 210 14 279 153 82 393 329 80 29 54 126 184 48 20 373 417 320 206 117 304 102 205 58 118 314 190 388 196 195 276 429 263 361 192 127 409 342 416 150 24 175 374 93 136 370 134 347 120 169 132 423 148 149 278 9 284 49 380 164 226 217 426 402 378 292 57 345 308 31 327 188 424 257 406 318 268 187 137 338 305 244 209 198 287 363 197 288 145 396 88 113 81 35 141 398 415 191 425 223 295 421 273 124 392 249 7 103 229 326 301 38 407 46 108 128 86 332 26 366 114 172 121 98 109 341 171 375 97 4 243 173 186 387 336 277 99 356 130 6 271 235 152 110 346 39 311 95 246 111 179 143 386 405 83 22 272 68 265 381 303 193 412 239 125 262 299 399 317 60 343 66 221 324 139 258 283 112 183 19 294 84 220 59 269 8 382 316 400 236 140 248 207 75 21 350 151 290 65 204 255 71 107 293 2 306 315 76 133 358 167 100 17 32 219 27 390 233 365 360 41 168 116 247 214 335 285 270 307 422 344 154 53 87 418 300 51 267 302 96 252 11 73 419 37 119 90 194 106 25 199 238 34 275 159 79 3 18 181 64 328 162 281 240 218 62 420 70 355 225 313 237 77 5 377 170 351 61 157 44 222 266 30 174 147 254 384 250 165 230 163 45 144 160 397 321 202 259 47 50 413 354 364 69 297 92 359 211 33 52 325 212 291 122 334 234 56 213 13 241 146 296 379 368 15 367 28 63 115 414 410 333 23 201 138 408 85 348 330 72 376 10 310 67 309 55 274 12 203 78 74 242 411 129 389 394 185 401 224 215 155 312 40 216 337 383 232 339 385 161 228 372 261 180 200 42 105 94 104 362 227 245 260 135 322 280 178 253 36 256 177 298 403 371 43 353 182 264 369 > 29 1 -0.3 10 -0.29 11 -0.29 12 -0.29 13 0.14 14 0.28 16 -0.29 18 0.14 19 0.06 2 -0.68 21 -0.29 24 0.66 25 0.1 26 0.1 3 -0.65 30 0.15 31 0.15 32 0.4 33 0.15 34 0.15 4 -0.57 41 0.15 5 -0.05 50 0.15 56 0.5 6 -0.05 7 0.51 8 0.23 9 -0.29 > 14.6 > 9 1 1 acceptor 1 2 acceptor 1 2 donor 1 23 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 24 anion 4 11 13 15 19 hydrophobe 5 17 18 20 21 22 hydrophobe > 24 > 3 > 0 > 3 > 0 > 0 > 1 > 1 > 014C40E900000001 > 13.6523 > 45.731 > 10708813 3 17676780759876957707 11578080 2 18042660889028604317 12467345 10 18189901911331371874 12539773 59 18189331269313387843 12596602 18 18335427863056953206 12633257 1 18129955476828964501 13726171 33 17987541271785649744 20600515 1 17843677768592379336 20764821 26 17469338383470888330 20905425 154 17843687917768898029 35225 105 16961610091463129723 3680242 22 18127429860160228473 56638632 33 17605261896851489587 > 470.43 7.29 4.05 2.83 3.28 2.46 0.53 -2.31 -0.05 -1.17 -2.86 -1.55 -0.97 -1.3 > 903.109 > 286.6 > 2 5 10 $$$$