30541 -OEChem-04162418043D 47 47 0 1 0 0 0 0 0999 V2000 -0.6169 -0.5116 0.0837 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1966 -2.5375 0.8141 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4743 0.8810 -0.4131 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9465 0.1326 -0.1496 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3741 -0.4529 -0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8005 1.3992 0.7233 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4278 0.5256 -0.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9518 -0.9702 0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8428 -0.0593 -0.7165 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1132 1.2063 2.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8975 0.9160 -1.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3649 -1.3995 0.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7069 -0.8010 0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2002 0.3118 -0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7583 -1.6261 -0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8607 0.5621 0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0189 -1.0636 -0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1211 1.1247 0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8635 2.0837 0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4055 0.2787 -1.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6910 0.4413 -1.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6605 -0.7958 0.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3815 -1.3434 -0.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7728 1.7744 0.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4341 2.2003 0.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1566 0.8376 -1.7236 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4436 1.4289 -0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1128 -1.2900 1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0981 -1.8417 -0.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8610 -0.9556 -1.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1102 -0.3791 0.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4412 0.4798 2.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9872 2.1556 2.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1448 0.8780 2.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6822 1.2311 -2.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9351 1.8084 -0.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8861 0.4469 -1.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6290 -2.6980 -0.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0393 1.2149 0.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8401 -1.7259 -0.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2258 2.2001 0.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9524 2.2073 0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5515 2.0497 1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4317 2.9711 -0.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1854 0.9897 -1.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9028 -0.0368 -2.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9029 -0.5860 -0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 12 2 0 0 0 0 3 14 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 21 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 10 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 16 18 2 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 M END > 30541 > 0.8 > 1 445 276 204 296 348 117 349 197 471 418 431 272 71 484 244 118 232 346 332 341 45 470 128 483 446 417 485 52 99 458 340 403 479 165 130 472 110 180 399 400 251 469 150 421 168 456 409 261 155 367 453 79 3 353 394 410 41 24 448 228 476 430 175 298 383 93 208 277 129 482 450 273 283 303 292 414 451 282 209 249 358 312 241 250 267 182 158 142 481 2 183 387 432 195 375 14 491 74 396 415 265 218 278 184 361 320 48 224 395 4 75 462 422 90 174 171 363 357 20 441 294 381 147 385 401 256 270 324 10 203 343 187 189 30 221 127 442 196 488 55 36 474 435 444 384 138 392 274 186 229 101 382 295 311 389 242 304 308 108 35 420 233 46 305 351 82 407 146 149 192 460 475 26 408 405 83 443 123 379 464 216 236 257 11 31 423 211 125 459 359 404 72 112 425 467 393 334 473 390 148 440 290 350 271 452 81 28 161 433 102 372 107 468 487 337 58 200 191 240 103 16 37 18 254 96 398 133 7 15 428 43 95 322 356 167 325 156 327 119 145 86 301 465 386 289 166 339 8 29 285 336 259 33 226 217 374 429 126 179 120 140 56 169 299 300 238 288 235 454 220 215 286 436 377 193 64 113 262 269 143 213 362 163 91 319 344 131 61 230 188 25 54 287 466 111 412 439 302 280 255 426 438 59 252 370 480 21 73 17 352 66 281 100 207 338 139 419 490 109 345 9 317 373 135 170 333 42 92 198 154 489 206 77 457 376 32 291 49 44 76 307 199 268 84 424 455 94 245 89 328 397 447 122 177 153 219 67 402 23 22 132 364 12 347 6 246 449 63 105 411 57 98 151 247 114 210 115 39 51 47 263 380 205 437 40 137 461 134 354 391 201 172 406 355 178 194 176 50 69 190 314 160 306 5 331 70 152 329 141 378 477 65 275 85 78 297 264 53 478 80 369 323 68 234 173 27 360 309 144 227 185 19 258 335 313 239 330 321 104 116 136 368 366 62 34 124 315 212 159 223 13 316 248 310 97 260 121 365 38 416 266 318 253 60 279 231 293 434 87 225 342 157 427 181 88 106 222 164 162 243 463 284 237 326 388 486 214 371 202 413 > 17 1 -0.43 12 0.63 13 0.09 14 0.1 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.37 2 -0.57 20 0.37 3 -0.84 38 0.15 39 0.15 40 0.15 41 0.15 8 0.28 > 9 > 6 1 10 hydrophobe 1 11 hydrophobe 1 2 acceptor 1 3 cation 5 4 5 6 7 9 hydrophobe 6 13 14 15 16 17 18 rings > 20 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0000774D00000001 > 55.1028 > 30.449 > 10411042 1 17758951533651829082 12236239 1 18202283572407422345 12553582 1 10447652335936519220 12730499 353 18408609158005147010 13533116 47 18201152157567893119 13551218 46 8286208257861158529 13668630 136 14189582927033339916 13673619 4 13830129503723487163 13685833 64 10952051164848372927 14123256 10 18202844361828886965 14251757 52 16733272330681141212 14251764 30 13830130585738682337 14528608 73 18410287004733613895 14931854 50 18273218581710395973 15183329 4 18202010902293179230 15475509 35 13038631679203251070 15527383 91 8286198348949522318 16994733 274 17604424090978104701 1813 80 12031796889604341146 18335252 98 18335706070455309227 20157964 124 18335700524692161302 20281389 69 17821721732545240772 20612939 158 18337113371928668970 21150785 3 15841551903559033584 21424621 283 16806162126599823277 21521239 73 17704078369783345406 221357 26 17918274246742982392 2297311 6 15985104103084577161 23402655 69 18343865519799666526 23559900 14 18058722645207822689 23622692 88 11241972568888939211 246663 6 14405183998045649733 29717793 49 17774724177510161758 3004659 81 13110964244882969786 312425 54 13118285923046439092 335352 9 18411424999817124934 34797466 226 15554439726179041592 351380 3 10592049046333939884 3545911 37 18410294730926189543 4340502 62 15068335705221527272 465052 167 10447640340472526681 5104073 3 18335426785753443938 5207 217 18409448111600143699 59682541 52 17988371390680138454 59755656 520 17749382698196847771 6025842 7 18341612577709875374 8863177 126 12391212968516329533 > 394.87 18.52 1.83 1.17 15.12 0.25 0.29 -7.73 -9.07 -1.55 0.51 1.03 -0.34 -0.12 > 783.887 > 235.4 > 2 5 10 $$$$