69717863 -OEChem-04252411563D 54 56 0 1 0 0 0 0 0999 V2000 2.3172 4.1941 -0.0877 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4993 1.7280 1.1367 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.3554 -0.0519 -0.3999 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.7489 -3.8636 0.1719 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.4378 -2.6875 0.8732 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0269 -2.8300 -1.2515 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4231 -1.3397 -0.6074 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5150 -3.7236 2.0689 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1705 -2.5003 1.1010 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2644 3.0650 -0.1973 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8860 -2.3088 0.2788 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2190 -3.4207 -0.5328 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9330 -0.0628 -0.5012 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3019 0.5516 -1.5828 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1670 3.3749 0.7922 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1165 4.0037 1.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9463 2.5345 -0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2148 3.9190 0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8085 1.8502 -1.4568 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9960 1.8831 0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8601 0.7296 0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0709 0.6215 0.7065 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5777 1.9202 0.8324 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1802 -4.1800 -1.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1456 -0.1665 -2.8826 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9930 -2.8214 1.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2179 0.8945 -0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3369 -0.5496 0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5295 -1.4991 0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3062 5.3121 -0.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0527 -0.2198 -0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1718 -1.6640 0.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4188 -2.6929 -0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1239 -1.8649 0.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4340 -2.9833 -1.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7324 -4.1370 0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8952 5.0075 1.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5549 3.4552 2.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3142 2.3263 -2.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5710 0.1625 1.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7085 2.4377 1.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6341 -4.9361 -2.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6687 -3.5079 -2.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9546 -4.6945 -0.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1004 -0.5955 -3.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4071 -0.9683 -2.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8098 0.5046 -3.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6496 1.8812 -0.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2864 -0.7492 0.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6020 5.4822 -1.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3123 5.5341 -0.7737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0847 6.0220 0.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7438 -2.6523 0.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2242 -4.0767 2.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 15 1 0 0 0 0 2 20 1 0 0 0 0 3 31 1 0 0 0 0 4 33 1 0 0 0 0 5 33 1 0 0 0 0 6 33 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 26 1 0 0 0 0 8 54 1 0 0 0 0 9 26 2 0 0 0 0 10 18 1 0 0 0 0 10 20 2 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 11 34 1 0 0 0 0 12 24 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 2 0 0 0 0 13 22 1 0 0 0 0 14 19 1 0 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 19 2 0 0 0 0 17 23 1 0 0 0 0 18 30 1 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 21 27 2 0 0 0 0 21 28 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 27 31 1 0 0 0 0 27 48 1 0 0 0 0 28 32 2 0 0 0 0 28 49 1 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 29 33 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 32 53 1 0 0 0 0 M END > 69717863 > 1 > 1 338 45 289 233 358 104 113 144 160 107 261 157 139 127 191 294 366 226 75 240 77 349 317 380 88 207 19 271 328 321 375 308 199 3 162 374 243 326 373 305 20 52 176 315 229 206 263 103 172 34 247 291 195 93 10 348 134 238 306 325 95 129 217 17 363 156 174 248 202 376 216 39 149 276 264 124 102 275 184 312 324 311 378 354 50 241 38 115 381 76 295 31 94 322 33 259 91 65 262 167 372 152 205 60 284 303 150 332 66 73 256 193 362 158 339 32 231 246 219 384 90 298 55 237 171 316 163 277 213 357 12 119 133 165 116 68 100 255 185 270 145 232 89 296 287 51 200 111 223 71 222 15 169 359 175 279 14 310 342 268 234 98 117 249 218 57 196 161 260 35 242 64 194 319 299 252 282 379 211 236 110 269 365 58 36 121 212 128 179 230 285 265 187 288 382 283 353 330 138 56 96 329 147 346 143 146 258 344 85 245 92 9 336 18 253 72 307 188 87 118 13 210 97 302 314 40 132 221 123 168 267 367 224 250 131 355 82 109 63 86 120 112 74 350 227 79 78 203 320 383 300 125 135 4 209 364 198 54 360 273 46 7 361 154 101 266 173 356 257 37 153 141 27 331 225 148 170 44 369 108 23 239 49 352 208 59 83 201 6 106 197 16 278 292 151 142 159 297 5 105 345 340 114 280 251 61 220 341 69 8 377 204 337 47 177 24 70 28 22 370 343 274 333 286 272 30 327 182 347 189 192 62 81 186 281 244 137 21 371 301 84 166 290 235 351 126 2 215 293 11 334 136 181 164 155 214 53 26 309 335 41 183 67 304 180 368 130 313 25 228 178 122 48 190 42 140 318 29 323 254 43 99 80 > 38 1 -0.33 10 -0.57 11 0.34 13 0.08 14 -0.14 15 -0.14 16 0.41 17 0.1 18 0.05 19 -0.15 2 -0.08 20 0.33 21 0.05 22 -0.15 23 -0.15 25 0.14 26 0.66 27 -0.15 28 -0.15 29 -0.14 3 -0.19 30 0.18 31 0.19 32 -0.15 33 1.16 39 0.15 4 -0.34 40 0.15 41 0.15 48 0.15 49 0.15 5 -0.34 53 0.15 54 0.5 6 -0.34 7 -0.36 8 -0.65 9 -0.57 > 9 > 9 1 10 acceptor 1 24 hydrophobe 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 8 9 26 anion 5 2 10 15 18 20 rings 6 13 14 17 19 22 23 rings 6 21 27 28 29 31 32 rings > 33 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0427CF6700000001 > 70.2508 > 45.736 > 10622 236 18042964277323896178 10928967 22 18122368816484813288 11014199 57 18267308629939447074 11285246 1 18116731624474535610 12107183 9 18271824406232190889 12147406 95 18266440144322980491 12655387 17 18269007401749392077 12977781 61 18194935523114725144 13553639 21 18336836402046598739 1361 2 17980201108230345377 14114206 34 14057573271821850092 14866123 147 18268996376241783273 14910700 183 17838603810779090704 15003188 105 18339087094026343652 15320467 1 18123470750289845795 15484559 13 17692827294713991076 15968369 26 17756132746018202553 17492 89 18409726240686762568 17909252 39 18341615901997926386 19315092 285 17988365974172763024 20775530 9 18262816068293722256 21133410 58 18122329432068018239 21703447 108 18413669132418250512 23569914 152 18051657068457151447 23572383 38 17912071756038216420 25222932 49 18271241750372229068 3383291 50 17763182440882472065 345986 75 17560814263662870153 3886686 26 17618784656837880294 404807 78 17319591467031418066 437795 163 18408324381136861306 4394409 98 17612014989768571373 444735 79 18339625782374025178 463206 1 18264497195512709512 4756261 7 18265590222773610104 50009960 94 18264185028684111146 50080093 196 17262704985656860822 5309563 4 18342463689487069700 56633871 153 18268723731411527361 6201320 77 17098378309321154569 9831232 110 18047752891550767135 9961470 85 17258483453943679178 > 635.14 14.6 7.43 1.52 11.69 2.19 0.55 -19.86 -0.32 -1.4 -0.65 -2.3 -0.56 -0.91 > 1335.378 > 365.3 > 2 5 10 $$$$