4185170 -OEChem-05251303303D 45 47 0 0 0 0 0 0 0999 V2000 -6.4685 1.1013 0.0384 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3554 0.5441 -0.0314 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5797 -1.2794 -0.1593 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8535 -2.2293 -0.1803 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1895 2.6867 0.0834 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6428 -1.5971 -0.1514 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5155 -1.0104 -0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1720 -0.3636 -0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5245 -2.3092 -0.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0694 -1.2867 1.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7088 -0.5609 -0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9994 0.9109 -0.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0882 -1.0330 0.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1457 0.7590 0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4155 0.1896 -0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6864 0.8333 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3436 -0.8498 -0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7428 1.5160 -0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8317 -0.4281 0.5289 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2161 1.7982 0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8510 1.5117 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3424 0.0497 0.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9921 -0.1051 -0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9932 -1.3640 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0291 1.0385 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3491 1.4777 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2267 -0.3277 -0.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8989 -3.0870 -0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5425 -2.7056 -1.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1532 -2.1262 -1.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 -0.3679 1.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0928 -1.6728 1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4654 -2.0238 1.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8327 1.4462 -1.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2007 -2.0251 0.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0178 -1.8837 -0.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 2.5072 -1.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0068 -0.9643 0.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5470 2.8314 0.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1634 2.3503 0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3122 -2.5397 -0.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3238 0.2890 -0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4502 0.0483 1.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1239 1.5887 0.9261 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1231 1.6857 -0.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 22 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 3 23 2 0 0 0 0 4 24 2 0 0 0 0 5 26 2 0 0 0 0 6 11 1 0 0 0 0 6 24 1 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 14 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 34 1 0 0 0 0 13 19 2 0 0 0 0 13 35 1 0 0 0 0 14 20 1 0 0 0 0 15 17 2 0 0 0 0 15 21 1 0 0 0 0 15 23 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 16 26 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 21 2 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 25 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > 4185170 > 0.8 > 1 125 228 331 330 301 231 111 246 3 261 302 71 281 187 239 93 311 350 238 315 309 14 307 282 36 168 233 121 175 212 153 51 316 347 65 339 259 6 7 66 203 139 165 335 103 215 189 326 264 102 138 76 73 35 26 115 295 327 61 33 32 174 356 116 367 27 288 313 254 160 29 255 179 112 289 50 209 4 72 96 283 24 318 194 106 244 191 49 263 224 284 85 369 349 363 278 291 91 355 52 183 248 188 358 151 140 206 135 30 88 287 100 126 46 353 262 38 81 44 232 137 304 324 70 110 268 18 260 163 142 286 161 297 34 227 54 42 366 152 15 329 123 17 82 214 193 22 202 127 25 56 69 5 308 167 78 303 8 266 370 145 108 305 62 131 220 341 205 19 277 129 317 63 235 41 243 172 134 226 270 294 83 372 77 92 319 86 133 124 346 364 2 11 293 276 45 225 338 43 190 192 118 208 107 201 55 176 223 199 292 67 156 122 362 97 74 348 334 114 236 59 40 157 169 210 184 354 345 211 320 10 249 154 64 9 200 217 186 230 336 180 285 219 53 234 136 240 306 47 271 198 119 218 68 332 253 325 104 343 185 166 229 177 312 342 298 143 101 48 365 98 274 265 216 21 250 149 197 300 146 150 75 159 328 105 290 13 37 351 344 237 57 147 241 28 340 256 128 221 337 155 207 58 181 361 257 80 245 90 23 269 333 280 322 20 144 357 158 213 94 178 368 204 258 196 60 171 89 296 39 273 359 321 87 371 95 84 117 352 247 360 162 132 16 242 12 113 109 182 299 195 173 252 251 170 310 99 79 272 279 222 164 148 141 275 31 314 130 120 323 267 > 32 1 -0.36 11 0.12 12 -0.15 13 -0.15 14 0.08 15 0.09 16 0.09 17 -0.15 18 -0.15 19 -0.15 2 -0.43 20 -0.15 21 -0.15 22 0.34 23 0.42 24 0.57 25 0.34 26 0.63 3 -0.57 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.37 5 -0.57 6 -0.55 7 0.14 8 -0.14 > 6.6 > 9 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 3 7 9 10 hydrophobe 6 1 6 11 14 22 24 rings 6 11 14 15 17 20 21 rings 6 8 12 13 16 18 19 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 003FDC5200000001 > 76.4874 > 45.706 > 10 15 14477237168188193106 100830 39 18337390427484746157 10299344 5 18333452040856680302 11315181 36 18342461452637166793 11524674 6 16774080704746112479 11638347 137 15051738565096016590 11646440 116 16559034899874153704 11719270 70 18060422396148914086 11991303 11 14923956669068198154 12166972 35 18336549408210426749 12236239 1 18335140903317373357 125118 31 10375878480312712314 12516196 113 18272931609935026504 12592606 108 18410576176149514990 13668630 136 18412265008861376382 13673619 4 18113053827157849500 13685833 64 18412263930945806880 13885169 127 18411136905393932057 14251764 18 18409168826719137428 14933364 13 18408324401852432333 15183329 4 18187364315935466066 15198563 99 16081357519374318455 15419008 47 16702299035985924744 15419008 91 18267282310375478928 16994733 274 11167947947974387935 2026 5 18341050722809804966 20982279 24 17750527346659461075 21130935 74 18272652367618447930 21150785 3 14707211019557599363 21267235 1 18410295813004610617 21315759 40 18260834786699815388 21315763 28 18408603656410139724 22956985 138 17556877819474450510 232437 2 18410012118870023674 23522609 53 18120687748868965021 23559900 14 18338231695165178601 23569943 247 17823126822749065978 23576562 1 13046527404703211131 3004659 81 18260548910135818400 33532 11 18409448060076639654 3383291 50 18410571803446144370 4073 2 17822860908728628642 465052 167 18272936029419340588 559249 180 18412543202256115581 59682541 52 13912599417521654496 59755656 520 17895190043610960075 6138700 20 18408886222223881305 6438161 24 18113329805114023690 9831232 110 18270125591905141606 9996256 80 18410012148138027901 > 500.74 26.58 2.17 0.76 1.94 0.05 0.06 -14.3 0.67 0.17 -0.19 1.05 -0.15 -0.54 > 1081.991 > 273.3 > 2 5 10 $$$$