161679 -OEChem-04262410313D 42 42 0 0 0 0 0 0 0999 V2000 0.5297 -0.3893 0.3901 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7702 -0.2481 2.3241 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3822 2.6367 -1.1621 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5530 2.2483 0.9183 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7157 0.1377 0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3543 -0.0637 -0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9468 0.0199 -0.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1745 0.0004 0.8882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8465 -0.2016 0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9568 -1.3543 -1.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9900 1.1182 -1.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6689 -0.1824 1.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6825 -0.3994 1.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8572 -0.6218 0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5150 0.4508 -0.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2561 -1.9262 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6154 0.2105 -1.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3564 -2.1663 -0.8094 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0360 -1.0980 -1.3945 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0996 1.8286 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7291 1.1230 1.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8156 -0.5981 1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3255 -1.0379 -0.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2152 0.6981 -0.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8439 0.1088 0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2947 -0.7708 1.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1717 0.9709 1.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7073 0.5767 -0.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8520 -1.1547 -0.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8427 -2.1574 -0.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1677 -1.4555 -1.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9117 -1.5122 -1.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9202 1.0576 -1.9642 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9492 2.1087 -0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1582 1.0388 -2.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6202 0.7853 1.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7811 -0.9785 1.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7316 -2.7628 0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1748 1.0209 -1.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6844 -3.1850 -0.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8945 -1.2854 -2.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1002 3.5621 -0.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 13 2 0 0 0 0 3 20 1 0 0 0 0 3 42 1 0 0 0 0 4 20 2 0 0 0 0 5 6 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 10 1 0 0 0 0 7 11 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 12 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 38 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 M END > 161679 > 0.8 > 2 366 127 357 427 275 312 411 408 62 167 380 134 90 346 413 409 18 258 315 255 71 119 44 385 47 118 75 192 302 257 54 298 334 229 30 373 183 335 147 155 260 24 34 126 191 10 245 393 106 268 233 293 256 309 117 164 355 40 403 397 6 328 145 379 146 163 243 1 358 417 310 27 412 100 344 196 237 203 228 365 407 363 174 359 307 219 82 151 222 252 234 87 181 287 239 356 84 306 399 259 45 36 428 205 19 215 327 338 374 154 311 20 371 31 172 305 200 369 418 66 33 178 221 85 198 324 23 103 295 278 105 352 12 415 26 386 4 316 142 197 8 81 382 104 29 317 247 22 421 285 120 267 410 329 175 55 240 290 107 25 217 401 343 52 273 325 91 264 280 333 424 249 74 161 342 326 11 5 279 223 132 112 153 179 32 238 422 281 46 376 416 291 250 202 224 21 349 59 206 301 152 61 375 377 372 405 57 289 241 184 159 156 308 9 99 414 42 162 400 378 89 213 398 265 194 381 321 282 232 212 235 166 137 204 271 211 43 319 173 128 201 236 131 207 121 390 7 110 394 94 139 361 360 423 176 419 114 195 318 340 49 150 169 242 248 270 322 177 406 69 189 140 41 214 362 111 116 220 294 39 331 231 124 113 186 404 171 300 277 3 345 109 383 420 28 138 320 143 141 79 339 209 251 337 395 168 296 135 86 190 266 253 216 148 123 425 193 15 88 286 64 13 341 102 17 165 65 80 254 227 384 53 14 350 67 108 158 182 92 244 98 274 96 73 122 144 283 95 230 226 180 125 299 77 208 364 370 157 63 133 101 72 402 263 56 391 368 396 388 187 129 246 38 297 261 149 76 170 269 16 130 210 199 276 188 353 136 160 48 93 323 426 58 70 303 330 272 354 78 68 83 313 332 50 97 37 51 314 60 115 35 218 392 347 262 185 367 225 336 387 389 288 351 348 304 284 292 > 18 1 -0.43 12 0.28 13 0.63 14 0.09 15 0.09 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.63 3 -0.65 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.5 > 9 > 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 3 4 20 anion 3 7 10 11 hydrophobe 5 5 6 7 8 9 hydrophobe 6 14 15 16 17 18 19 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0002778F00000002 > 46.4856 > 35.583 > 10378564 45 18409446960163896957 10670039 82 16443627883026879606 10693767 8 18127984009990249382 12730499 353 17894923926851568922 13167372 99 11963381938976915503 13533116 47 18272654562568405401 13668630 136 17561370560585173751 13836976 161 18131075926501384718 13862211 1 15697991934653533519 14170010 4 18413108368940312384 14211702 104 13110667407557789733 14528608 73 18040995151014509179 15183329 4 18343022156200943909 15348495 7 11455877080169058919 15475509 35 13541918845851248996 16988056 13 18261680362945739468 17844677 252 18409170979004213273 17859628 70 8862679992269812056 19377110 9 11458431245632617337 20281389 69 12685089277301055207 20369508 70 16558746806606138482 20397935 70 10447931676282952089 21150785 3 17095242549683080947 220451 1 17894347762285935107 22061861 79 18343861100715961247 221357 26 18335141959937396116 22224240 67 10519692351337813182 22289505 5 18187368718503998940 22956985 138 16054095046837869127 23081809 10 17131834279332633273 23424782 7 18041569152219886139 23522609 53 17273162248303136249 23559900 14 18341894116968060107 2767999 5 15213016060113454567 29717793 49 18202849833569677845 300161 21 14129060322768069443 3004659 81 18131351894897465807 3060560 45 18409739452364945494 312425 54 10952057775599600823 34797466 226 18261395576948993687 3663271 9 8286198358351626277 46194498 28 18408046199714499068 465052 167 16271929311248624359 5374978 207 10665224852239816739 53794403 172 17024324113335369621 59682541 52 18410013200141453391 6327066 14 17902800992158967348 960060 61 18060420235378904361 > 388.11 18.38 1.95 1.46 37.52 0.63 -0.25 -2.28 8.9 -3.03 0.57 -0.34 0.1 0.2 > 784.646 > 227 > 2 5 10 $$$$