5310346 -OEChem-05042407193D 48 50 0 0 0 0 0 0 0999 V2000 -0.4991 0.8751 -0.5209 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2246 1.2477 -0.8001 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5956 -3.1388 0.6009 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2247 0.8651 -0.5933 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4299 -2.2811 0.3853 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3107 -1.0653 0.0532 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3704 -0.9550 -0.0959 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2628 0.0141 -0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6758 -1.1611 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0703 0.1698 -0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3405 2.2366 -1.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0844 -0.0312 -0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6279 -0.4823 -0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6725 0.2090 -0.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0750 -1.1411 0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8416 -2.2027 0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5218 -0.7302 0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7708 -3.5112 0.7998 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4220 3.1848 0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1567 -0.1719 1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1933 -0.9169 -1.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5368 4.1683 0.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4948 0.2084 1.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5315 -0.5364 -1.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1822 0.0262 -0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6177 5.1202 1.4834 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2342 2.3294 -1.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.4634 -1.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2531 0.8342 0.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2953 0.3032 -1.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4502 -1.3352 -0.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4040 -0.7924 0.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9009 -2.0189 -0.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8735 -1.4818 1.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3842 -0.8979 -0.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1227 -3.8583 -0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1701 -3.3099 1.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4975 -4.2941 1.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 3.0632 0.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6293 -0.0238 2.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6947 -1.3522 -1.9534 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7021 4.3007 -0.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0013 0.6471 1.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0667 -0.6775 -2.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2240 0.3227 -0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4816 4.9238 2.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7135 5.0438 2.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6957 6.1462 1.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 14 2 0 0 0 0 3 16 2 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 9 1 0 0 0 0 5 16 1 0 0 0 0 5 18 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 7 35 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 11 19 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 15 17 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 22 2 0 0 0 0 19 39 1 0 0 0 0 20 23 1 0 0 0 0 20 40 1 0 0 0 0 21 24 2 0 0 0 0 21 41 1 0 0 0 0 22 26 1 0 0 0 0 22 42 1 0 0 0 0 23 25 2 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > 5310346 > 0.8 > 1 45 431 93 375 297 368 106 207 285 100 320 14 390 397 395 427 429 235 308 159 180 249 140 371 387 364 195 177 272 43 400 322 393 282 411 294 352 144 362 236 178 161 212 409 366 359 46 6 135 33 314 351 127 168 424 412 241 222 221 388 310 12 193 315 406 211 5 367 344 132 62 182 309 404 137 416 59 213 300 227 99 414 263 205 396 89 346 324 430 108 38 328 243 217 336 239 380 216 432 333 394 228 384 420 251 242 229 276 318 10 4 98 363 413 306 150 73 373 121 361 398 250 95 415 377 360 237 382 188 434 94 288 123 422 77 175 52 417 335 185 131 234 332 275 105 260 330 13 157 419 248 37 331 126 433 257 162 348 426 198 114 402 355 128 258 353 181 206 66 28 319 11 392 160 113 266 148 418 139 153 291 29 358 101 51 223 60 156 7 76 287 133 80 224 256 321 23 9 378 425 143 407 92 125 124 238 338 341 179 176 83 63 214 218 110 339 259 172 423 298 79 232 399 435 204 337 117 170 391 269 246 115 301 35 146 174 280 169 2 202 201 284 262 109 273 209 365 78 296 102 261 342 134 24 116 286 225 152 240 405 389 27 357 311 245 171 55 97 57 279 369 376 372 107 15 385 255 299 112 155 219 25 226 379 233 187 303 41 268 36 138 428 401 403 421 48 72 381 189 302 349 316 49 186 190 305 210 356 230 191 70 295 69 87 130 81 244 17 290 145 61 347 267 39 86 354 67 220 410 192 183 197 20 122 281 149 199 142 274 329 370 82 345 247 103 208 292 75 85 42 252 111 386 323 16 194 173 325 22 283 96 231 90 56 293 40 147 253 165 270 184 26 327 374 289 215 21 158 119 129 312 200 19 68 154 166 254 47 104 53 317 58 65 408 277 340 3 265 271 8 141 203 34 18 350 54 91 44 84 313 326 31 304 167 151 278 136 50 32 30 120 343 64 196 118 307 383 163 164 74 334 88 71 264 > 33 1 -0.29 10 0.24 11 0.39 13 0.23 14 0.71 15 0.14 16 0.69 17 -0.14 18 0.3 19 -0.29 2 -0.57 20 -0.15 21 -0.15 22 -0.29 23 -0.15 24 -0.15 25 -0.15 26 0.14 3 -0.57 35 0.37 39 0.15 4 0.05 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.42 6 -0.57 7 -0.49 8 -0.24 9 0.29 > 7 > 9 1 2 acceptor 1 26 hydrophobe 1 3 acceptor 1 7 donor 3 4 6 10 cation 4 1 12 13 15 hydrophobe 5 4 6 8 9 10 rings 6 17 20 21 23 24 25 rings 6 5 7 8 9 14 16 rings > 26 > 0 > 0 > 1 > 0 > 0 > 1 > 3 > 0051078A00000001 > 44.6514 > 45.786 > 10411042 1 18191303768200366678 12166972 35 18202281399006570489 12236239 1 18202283611104670495 13533116 47 18408886248183673573 13673619 4 18040997297875788991 13835254 42 18199186192513185936 13878862 14 18264189453033176317 13955234 65 18338514256747152465 14170010 4 18334575758909606620 14251764 18 18272089401392661503 14400156 413 18260257564671050764 15183329 4 18335417959685287995 15419008 47 17458339728752026373 15483637 11 18118682106842631981 17980427 26 17983564497268205724 19302320 297 18199488610230766161 21267235 1 18335705980065856158 2132832 1 18059862748867198385 21344244 78 18341036433726976320 22122407 14 18270980019951216825 221357 26 18187362104000986647 23559900 14 18040999600558462237 255183 451 18197787592221782710 3004659 81 17775291586087957429 3411729 13 16485830588460205504 4073 2 18041848453431422451 44555599 121 18272943713538346137 46194498 28 17240484723426875300 > 507.25 20.08 4.48 1.06 43.89 5.49 -0.07 -8.7 0.16 -9.95 -2.2 0.82 0.35 -1.12 > 1058.758 > 290.4 > 2 5 10 $$$$