71060189 -OEChem-04232402113D 84 88 0 1 0 0 0 0 0999 V2000 -7.1558 -2.3770 -3.5678 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2588 1.4389 1.9900 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4532 -1.6899 1.9910 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3851 -2.8268 -1.1071 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5836 1.7329 1.9561 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3777 -0.7094 0.0546 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7970 -1.9654 0.9569 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7909 1.3558 -0.4349 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7163 -4.9306 -0.1305 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6625 0.2605 0.3457 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1640 -0.0798 0.6272 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4412 1.0463 -0.9687 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7754 -0.9973 0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7148 1.2181 1.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3679 1.1930 1.5367 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9585 1.2742 -1.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1793 -0.0343 -1.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9660 -0.6955 -0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7434 2.7480 2.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6427 -1.1225 0.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9598 -2.0781 -0.6827 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7120 0.1187 -1.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5678 2.2075 4.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3760 4.0024 2.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0555 -0.8390 0.4682 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5341 0.4853 1.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6992 -2.6463 -1.7199 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4514 -0.4493 -2.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4450 -1.8318 -2.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7190 1.0398 0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4180 -2.8927 0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6993 2.1013 -0.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1591 -4.0143 0.8734 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0185 0.6022 0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0116 2.2794 -1.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6879 2.9302 -1.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3205 -3.4478 1.6955 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1969 -4.8112 1.7597 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3645 3.2488 -2.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2194 1.1922 -0.5969 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0261 3.9043 -2.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3444 4.0594 -2.5466 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1846 -0.8083 1.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8685 0.4903 -1.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9456 2.0196 -0.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8332 -1.4668 1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1153 -1.7397 -0.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9894 1.9776 0.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5692 1.0202 1.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8542 1.7354 -2.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5419 1.9797 -0.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5286 -0.7172 -2.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8587 0.2031 -1.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7473 3.0080 3.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3880 -2.7259 -0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7299 1.1986 -1.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5798 2.9267 4.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1453 1.2699 4.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6088 2.0168 3.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4140 4.8018 3.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7954 4.3674 1.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3999 3.8228 2.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1508 -0.8575 -0.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8052 0.3730 2.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7247 1.2258 1.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6955 -3.7227 -1.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0285 0.1843 -3.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8463 -2.0958 1.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4528 -0.1791 1.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6572 2.8294 -0.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9122 -4.2471 2.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9634 -2.7986 2.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9931 -2.8461 1.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6895 -5.6877 2.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8161 -4.2076 2.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3280 -5.1616 1.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3889 3.3748 -2.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3454 -4.4260 -0.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9693 -5.3088 -0.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5717 0.3817 0.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7079 2.1281 -0.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4223 0.9486 -1.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2503 4.5473 -2.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5847 4.8226 -3.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 15 2 0 0 0 0 3 20 2 0 0 0 0 4 31 2 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 19 1 0 0 0 0 6 13 1 0 0 0 0 6 17 1 0 0 0 0 6 20 1 0 0 0 0 7 25 1 0 0 0 0 7 31 1 0 0 0 0 7 68 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 8 40 1 0 0 0 0 9 33 1 0 0 0 0 9 78 1 0 0 0 0 9 79 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 11 14 1 0 0 0 0 11 18 1 0 0 0 0 11 43 1 0 0 0 0 12 16 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 19 54 1 0 0 0 0 20 25 1 0 0 0 0 21 27 1 0 0 0 0 21 55 1 0 0 0 0 22 28 2 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 26 1 0 0 0 0 25 63 1 0 0 0 0 26 30 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 29 2 0 0 0 0 27 66 1 0 0 0 0 28 29 1 0 0 0 0 28 67 1 0 0 0 0 30 32 1 0 0 0 0 30 34 2 0 0 0 0 31 33 1 0 0 0 0 32 35 1 0 0 0 0 32 36 2 0 0 0 0 33 37 1 0 0 0 0 33 38 1 0 0 0 0 34 69 1 0 0 0 0 35 39 2 0 0 0 0 36 41 1 0 0 0 0 36 70 1 0 0 0 0 37 71 1 0 0 0 0 37 72 1 0 0 0 0 37 73 1 0 0 0 0 38 74 1 0 0 0 0 38 75 1 0 0 0 0 38 76 1 0 0 0 0 39 42 1 0 0 0 0 39 77 1 0 0 0 0 40 80 1 0 0 0 0 40 81 1 0 0 0 0 40 82 1 0 0 0 0 41 42 2 0 0 0 0 41 83 1 0 0 0 0 42 84 1 0 0 0 0 M END > 71060189 > 1.4 > 1 13 248 67 341 366 208 241 346 112 304 226 149 79 279 352 270 313 326 197 286 300 390 39 357 101 277 375 143 263 56 363 387 273 210 374 264 336 136 58 161 23 4 354 287 330 73 190 314 377 167 329 252 332 342 218 141 318 238 322 107 368 383 150 370 180 48 290 364 108 193 103 379 344 206 307 365 288 283 230 37 237 78 126 173 225 297 335 51 289 20 187 281 34 85 153 236 389 372 138 355 104 224 119 327 215 271 371 282 59 160 95 386 84 186 66 120 361 62 139 24 174 8 317 102 172 235 256 146 308 302 97 310 123 246 376 247 148 285 61 169 272 52 19 92 118 278 163 316 280 242 325 350 294 378 183 170 191 142 312 6 275 175 349 228 328 315 320 50 222 158 291 358 145 116 211 258 331 201 362 124 100 192 65 284 90 195 356 343 76 68 319 255 306 130 75 26 216 152 17 292 296 89 265 209 391 16 11 202 140 340 83 77 2 276 219 227 345 309 156 154 110 157 93 303 189 351 184 71 38 244 267 177 231 162 125 240 380 181 70 134 135 168 373 121 27 239 323 72 274 69 232 293 178 220 369 338 10 234 60 250 188 359 81 164 86 266 257 311 205 137 88 253 113 106 360 348 115 128 96 14 87 63 117 217 182 381 28 194 388 324 9 269 334 254 203 94 43 251 223 151 131 5 47 12 204 147 305 233 212 74 179 114 32 337 165 18 155 91 105 333 268 109 243 25 33 42 55 301 144 22 249 207 36 49 44 347 21 221 159 46 198 214 176 99 259 200 321 385 3 199 129 57 298 35 54 30 260 299 31 295 98 166 64 384 82 185 245 122 132 45 261 229 29 7 171 353 80 15 40 339 133 262 213 382 127 111 367 41 53 196 > 47 1 -0.19 10 0.06 11 0.14 13 0.3 14 0.3 15 0.57 17 0.3 18 -0.14 19 0.3 2 -0.57 20 0.57 21 -0.15 22 -0.15 25 0.36 26 0.18 27 -0.15 28 -0.15 29 0.19 3 -0.57 30 -0.18 31 0.57 33 0.33 34 -0.3 35 -0.15 36 -0.15 39 -0.15 4 -0.57 40 0.26 41 -0.15 42 -0.15 5 -0.66 55 0.15 56 0.15 6 -0.66 66 0.15 67 0.15 68 0.37 69 0.15 7 -0.73 70 0.15 77 0.15 78 0.36 79 0.36 8 0.05 83 0.15 84 0.15 9 -0.99 > 10.6 > 14 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 1 8 cation 1 9 cation 1 9 donor 3 19 23 24 hydrophobe 3 33 37 38 hydrophobe 5 5 10 11 14 15 rings 5 8 30 32 34 35 rings 6 18 21 22 27 28 29 rings 6 32 35 36 39 41 42 rings 6 6 10 12 13 16 17 rings > 42 > 1 > 2 > 0 > 0 > 0 > 1 > 2 > 043C4ADD00000001 > 100.1388 > 71.144 > 10622 236 18271513209659661459 11049842 53 17200532722675249231 11331351 85 17695356867737598810 12788726 201 17989485255972825679 13540713 5 18272094851093892889 13782708 43 15482403044163292037 14118638 360 18272367564052697034 14556957 393 18271809073088297437 14747282 140 12773672251219706472 15021287 119 18118975693431048859 15082195 135 18336256946342732938 15131766 46 18336562606887793625 15328829 1 18201708600666713942 15444296 8 17831855755652288374 15705408 1 18189909621594390734 17809404 112 16081086000168663553 24771293 8 18339357449966280242 249057 25 18413388739598965576 255183 451 18266732494700853838 504579 68 18272649060883799493 6058803 2 18270688567084683585 6086070 43 17607501580077011846 6371009 1 18335415828954592168 6700243 42 16558763338030563133 9555976 147 17632014122587667083 > 814.55 17.96 6 3.23 6.32 3.46 0.96 1.37 -8.42 -9.82 0.36 6.5 -1.87 -10.75 > 1749.677 > 453.2 > 2 5 10 $$$$