4506777 -OEChem-06191312183D 58 60 0 0 0 0 0 0 0999 V2000 -2.8698 -0.4283 2.1842 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4137 -1.6111 -2.2106 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2215 -0.9894 2.1797 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1449 1.7615 0.6955 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0901 -0.4499 0.3175 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7227 -1.2179 2.0791 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7696 0.8559 -0.7643 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6537 0.4761 0.7456 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4093 -0.3502 -1.6893 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4244 -0.3138 0.9556 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6900 -1.0044 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2190 1.2868 -1.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8443 2.0496 -1.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0757 -1.0304 -1.3559 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6371 -1.5462 0.7823 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5197 -2.3838 0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2240 0.6139 0.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8496 -0.8805 -0.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8986 1.9150 -0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9039 0.5689 0.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7116 -1.5667 -0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1434 3.1524 0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6915 3.0718 -0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2726 -0.6968 0.9886 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0590 1.8010 0.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1194 -2.3826 -0.6964 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0359 -0.5912 -2.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1725 -0.1097 -0.8536 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5119 -0.1368 1.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6539 1.3732 1.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3712 -0.0233 -2.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1830 -1.1249 -1.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3423 1.5808 -2.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9226 0.4712 -0.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5101 2.1393 -0.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9400 2.3499 -2.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0978 2.9196 -0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7900 1.8154 -0.9057 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2243 -3.0804 1.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8415 -3.0106 -0.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8894 1.9755 0.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0292 2.0016 -1.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5040 -2.2509 -0.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4423 -0.9338 -0.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2073 3.2327 1.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6080 4.0543 -0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7793 -1.2026 0.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5913 3.0916 -1.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1459 3.9267 0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6793 -2.6097 0.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7009 -2.7567 -1.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1835 -2.9523 -0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9742 0.4562 -2.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 -0.9887 -2.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5045 -1.0925 -2.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0674 0.9286 -1.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8676 -0.5738 -1.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6598 -0.1098 0.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 2 14 2 0 0 0 0 3 24 2 0 0 0 0 4 25 2 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 47 1 0 0 0 0 6 15 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 14 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 2 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 15 16 1 0 0 0 0 16 21 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 26 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 19 22 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 21 24 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 25 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 M END > 4506777 > 0.8 > 19 27 315 251 367 76 288 349 55 363 132 276 140 126 58 234 149 25 281 335 344 153 314 128 350 292 370 328 272 74 214 205 177 309 316 265 345 247 261 170 257 273 202 308 358 377 193 103 319 173 383 275 371 356 115 241 287 271 225 36 189 298 169 175 101 334 243 51 151 359 215 348 14 252 322 242 166 307 137 172 62 302 186 15 343 164 203 185 176 117 163 18 50 362 147 223 301 143 84 204 39 291 330 135 294 365 152 44 181 236 211 146 12 277 100 167 113 45 255 324 121 92 134 26 68 227 85 183 248 200 213 99 220 70 116 260 317 313 199 156 90 106 75 280 379 270 372 124 368 127 351 125 83 355 268 66 232 67 286 354 378 119 201 305 81 174 13 123 194 249 311 340 78 21 89 373 228 71 105 157 1 226 80 207 29 337 327 180 297 245 258 191 267 30 79 269 10 361 375 326 299 323 209 98 59 139 7 111 53 332 184 171 256 230 320 104 65 46 237 4 109 148 285 263 88 108 150 353 331 24 206 195 369 192 283 28 239 49 218 274 94 162 142 6 329 380 118 376 86 212 23 222 240 262 321 325 31 48 231 130 266 364 96 8 197 246 253 187 284 33 233 198 32 37 61 306 282 178 107 216 63 300 82 182 366 244 312 296 290 129 60 155 87 2 357 333 250 279 278 219 346 20 381 40 168 38 43 221 34 338 341 342 133 93 114 352 160 208 95 347 54 9 336 179 339 188 131 122 69 136 310 64 97 3 210 77 264 144 374 22 57 254 138 47 35 289 304 229 303 238 190 141 17 159 259 318 382 5 41 360 165 16 11 196 217 91 145 72 56 293 224 42 161 295 52 112 102 154 120 73 158 235 110 > 22 1 -0.02 10 -0.04 11 -0.09 14 0.6 15 0.11 16 0.18 17 -0.04 18 0.37 19 0.14 2 -0.57 20 0.03 21 0.06 23 0.06 24 0.49 25 0.49 3 -0.57 4 -0.57 47 0.4 5 -0.87 6 -0.41 8 0.18 9 0.06 > 7.2 > 12 1 2 acceptor 1 20 anion 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 acceptor 3 7 12 13 hydrophobe 4 18 26 27 28 hydrophobe 5 1 6 10 11 15 rings 6 17 19 20 22 23 25 rings 6 7 8 9 10 11 14 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 40 > 0044C49900000013 > 68.6412 > 60.985 > 10165383 225 17240205404729682603 11595378 159 12829479338028896071 12166972 35 17704065222729897409 12596602 18 12973889187137300965 12788726 201 18266736879318884048 13402501 40 18260828181193251117 13726171 33 15430310274787722460 13944108 23 17899970530847409365 14251757 17 18334861670698447048 14341114 328 13406793320029453463 14347329 18 17240481373178628828 146900 427 11602829007912098694 14931854 50 18190166907236363421 15183329 4 18060419079784996438 15238133 3 17822276951768402656 15510800 12 12103265167254357205 16994733 274 16154567518364339700 17349148 13 16415488159367847446 18335252 114 18341602669573342173 20465049 17 18408322172885556147 20511986 3 17560790074807627646 21033648 29 17968094273869609080 21279426 13 18263084331739806612 21315764 119 17418090980304036277 21864079 5 18262786467342052089 221357 26 18410006633226115573 22393880 68 18335132128941540579 23536364 44 18119809114797652860 23559900 14 18270965760491008296 2838139 119 18335690599814011909 340366 18 18059855090470640822 3459 83 18201725015804637736 376196 1 17907285912720002912 392239 28 11097867297370200414 474 4 18335405864946203577 5081480 168 18196681624967601140 508706 21 18114737239457270757 5252454 2 17023173929688423699 57527295 17 18114176488807180490 57724786 102 18261967348016901933 633830 44 18115018718575818360 7399639 24 17258226688145580410 7808743 9 16226050002578492987 > 542.79 12.88 2.87 1.8 0.07 1.59 0.02 1.09 -5.87 1.99 -0.06 -1.1 -0.7 1.19 > 1146.919 > 306.2 > 2 5 10 $$$$