70180214 -OEChem-04252405353D 60 62 0 1 0 0 0 0 0999 V2000 2.7784 2.1401 1.4537 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2385 1.1778 3.5717 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8432 -0.9191 4.1615 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3371 3.7011 0.6208 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6745 -4.0892 -3.3537 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0128 0.6533 1.0126 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6610 0.9608 -0.6480 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4967 -0.4689 1.8104 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2497 0.4426 0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4554 0.8535 1.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8821 -0.9275 1.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7707 0.6133 0.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7145 1.8498 0.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4222 -0.6399 0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5620 2.9696 -1.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8270 -1.7711 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8837 4.0785 -2.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6055 -0.3939 -0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5459 -0.1106 3.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5565 1.5780 -0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1027 2.9227 0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1178 -1.9642 0.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6363 3.9001 -2.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4367 4.0892 -3.6111 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5032 -1.4100 -0.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 -3.1570 0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9003 -1.1643 -1.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0064 -2.9907 0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1802 -2.7156 -0.3754 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6516 -3.9361 -0.9721 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8494 -1.9432 -2.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7251 -3.3290 -2.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7735 -1.2919 1.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3185 -0.6104 0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2655 1.0025 -0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4550 0.2944 2.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3832 1.9103 1.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5811 -0.0991 1.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3603 -1.5321 2.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3761 1.9940 -1.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6458 3.1363 -1.3583 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1015 5.0498 -1.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4296 2.6476 -0.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4089 1.4310 -1.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2070 -2.1957 1.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0913 4.6355 -2.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1037 4.0403 -1.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9081 2.9036 -2.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9886 4.8989 -4.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5210 4.2427 -3.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2303 3.1443 -4.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4173 -1.1968 -1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6415 -3.6415 1.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0007 -0.0863 -1.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7767 -4.0140 0.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8562 -3.5282 -0.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5538 -5.0151 -0.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9078 -1.4580 -3.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2846 1.3629 4.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7380 -3.5061 -4.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 19 1 0 0 0 0 2 59 1 0 0 0 0 3 19 2 0 0 0 0 4 21 2 0 0 0 0 5 32 1 0 0 0 0 5 60 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 7 18 1 0 0 0 0 7 20 1 0 0 0 0 7 44 1 0 0 0 0 8 11 1 0 0 0 0 8 19 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 16 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 12 20 2 0 0 0 0 13 21 1 0 0 0 0 14 18 1 0 0 0 0 14 22 2 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 26 2 0 0 0 0 16 27 1 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 17 42 1 0 0 0 0 18 25 2 0 0 0 0 20 43 1 0 0 0 0 22 28 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 29 1 0 0 0 0 25 52 1 0 0 0 0 26 30 1 0 0 0 0 26 53 1 0 0 0 0 27 31 2 0 0 0 0 27 54 1 0 0 0 0 28 29 2 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 30 32 2 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 M END > 70180214 > 1 > 1 283 324 411 39 65 166 94 35 132 351 209 243 393 236 61 220 367 399 190 81 118 379 410 151 192 260 290 20 153 198 276 247 421 313 43 202 71 102 42 55 91 415 148 268 189 419 67 272 242 358 306 92 141 40 240 201 227 384 310 311 317 152 70 25 403 212 186 213 374 416 295 169 23 354 422 291 57 135 423 69 22 417 348 398 82 347 244 49 380 307 407 413 79 270 17 262 160 277 412 127 299 161 231 104 123 248 180 214 241 360 191 401 149 158 176 33 280 210 156 10 138 15 45 150 80 63 83 12 112 29 305 172 193 177 119 178 53 108 103 294 184 165 275 50 406 85 287 223 255 345 133 249 86 405 233 388 208 97 106 68 230 266 355 235 396 130 418 60 273 183 124 47 344 174 300 234 37 181 24 44 363 188 62 16 340 395 36 121 206 211 179 5 323 137 196 303 304 125 397 195 13 171 219 322 258 327 394 9 386 107 144 339 31 136 370 147 376 187 224 222 225 289 200 282 159 385 308 424 352 378 353 377 319 316 167 54 254 288 116 182 391 365 372 19 46 122 120 336 301 425 216 309 359 337 168 14 256 73 338 318 64 267 292 52 146 142 364 362 194 66 140 21 328 361 109 7 32 252 390 414 76 162 105 205 75 221 383 58 350 284 274 113 99 232 56 145 134 331 131 87 93 343 296 229 408 333 404 38 143 315 312 129 246 185 117 251 101 18 326 2 164 226 285 139 170 332 357 199 392 375 342 114 400 330 154 341 215 115 30 366 111 269 27 387 321 84 298 218 204 293 11 100 237 281 8 373 420 279 278 382 369 74 325 297 253 96 286 157 51 389 259 381 78 207 265 197 334 245 98 203 126 175 263 26 6 77 90 163 261 335 238 4 173 155 228 402 95 3 264 314 356 349 59 128 271 329 302 239 72 250 409 48 41 346 368 320 110 371 217 34 88 257 28 89 > 40 1 -0.57 10 0.18 11 0.14 12 -0.18 13 0.63 15 0.06 16 -0.14 18 -0.15 19 0.66 2 -0.65 20 -0.3 21 0.51 22 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.08 4 -0.57 43 0.15 44 0.27 45 0.15 5 -0.53 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.5 6 -0.66 60 0.45 7 0.03 8 0.36 9 0.3 > 11 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 cation 1 7 donor 3 17 23 24 hydrophobe 3 2 3 19 anion 5 7 12 14 18 20 rings 6 14 18 22 25 28 29 rings 6 16 26 27 30 31 32 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 042EDD7600000001 > 65.131 > 61.052 > 10985338 15 16155709927639943633 11725454 13 11819865967278311888 11763715 3 13787174754159434714 12128747 34 17273686547423782857 12160290 23 17467353322633244248 12293681 25 17693342604815291652 13150687 139 17686909723212129532 13383661 66 16544430361996367703 14863182 85 18128533967033817648 150020 26 18060423491286361847 15484559 13 17320136837836541237 15664445 248 18186521041988016973 15815584 197 17603868974158749976 17974551 9 17130421281719977945 18681886 176 17832697246582290664 20775530 9 17844259418775800278 21716022 299 17772783582732202796 21860390 5 17823968137985510060 23559900 14 18340480162505741427 238 59 17828790634803061076 26353 1 18189070706389796156 3493558 16 13272240940925975002 4280585 95 18336828568252025218 5081480 168 18264230057410872905 57527452 28 17773613778799836132 6823239 73 18411975866967375955 > 619.24 8.54 6.24 3.56 15.15 3.15 -1.24 -7.55 2.67 -4.72 6.42 -4.73 0.08 1.06 > 1318.84 > 343.9 > 2 5 10 $$$$