62039 -OEChem-10091907443D 43 43 0 1 0 0 0 0 0999 V2000 -3.0164 2.6097 -0.7680 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.4579 -0.1351 0.5553 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3405 -0.5198 1.0853 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7214 -0.1020 -0.7060 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6632 -1.3059 -0.9766 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5925 -0.1933 0.2352 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8933 -0.9664 -0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9286 -0.2300 -0.9479 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8038 1.1104 1.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6031 -1.1510 0.9215 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4437 1.0062 -0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3575 0.1865 -2.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4424 0.9311 2.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4548 -0.6775 0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8252 0.0465 0.3772 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0639 -0.0869 -0.4139 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7787 1.1044 -0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6900 -1.2930 -0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1406 1.0899 -0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0520 -1.3076 0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7772 -0.1161 0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1293 0.1051 -0.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3707 -1.2961 0.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6253 -1.8907 -0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7686 -0.9157 -1.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2852 1.8929 0.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8114 1.5483 1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5013 -2.0899 0.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9617 -1.4321 1.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4567 1.2054 -0.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5859 0.8571 0.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 1.9299 -0.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9298 -0.6757 -2.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1499 0.5999 -2.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5803 0.9515 -2.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7074 1.9088 2.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7322 0.4708 3.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3388 0.3108 2.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2380 -0.3808 1.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6031 1.1090 0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1298 -2.2237 -0.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7076 2.0184 -0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5349 -2.2548 0.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 21 1 0 0 0 0 3 10 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 14 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 25 1 0 0 0 0 9 13 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 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 14 15 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 41 1 0 0 0 0 19 21 2 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 20 43 1 0 0 0 0 M END > 62039 > 1 > 1 255 161 209 347 122 195 350 81 111 252 345 226 151 125 344 309 366 47 160 61 245 140 311 335 58 377 184 340 328 159 131 38 167 143 356 142 100 158 194 157 74 266 295 170 5 73 2 43 104 343 155 120 201 331 280 117 119 242 321 342 110 105 15 357 203 138 326 351 129 296 370 231 281 83 18 196 279 248 210 324 27 299 176 329 200 192 330 174 75 271 76 52 34 353 228 103 173 126 316 31 205 45 179 218 253 232 188 250 32 180 304 78 287 310 193 239 79 222 181 198 371 80 139 333 244 289 29 123 211 26 109 213 191 35 172 115 11 338 63 283 101 185 87 33 84 141 199 341 376 30 12 55 206 183 20 263 149 346 51 288 224 270 162 273 313 64 144 348 130 322 42 276 178 97 202 136 300 66 165 227 249 332 36 146 133 204 56 171 91 65 197 70 234 275 367 7 358 323 334 68 50 48 301 92 312 128 302 272 10 154 285 90 284 94 21 135 175 99 238 60 113 262 290 127 306 124 212 327 259 37 108 298 145 349 22 112 258 318 339 114 190 265 257 362 369 152 187 13 240 102 86 49 230 4 46 148 277 28 147 132 360 364 153 267 14 378 354 69 254 163 8 373 314 96 374 9 53 223 225 95 57 17 361 207 134 107 352 235 220 337 336 24 282 16 67 19 214 243 359 40 229 168 150 118 325 246 121 217 72 186 116 260 98 89 219 39 241 268 88 221 292 278 54 77 307 264 85 297 41 6 182 25 233 208 44 236 23 166 216 293 156 274 164 317 251 261 215 315 82 3 294 247 62 365 71 177 189 106 269 291 355 286 372 93 305 319 363 169 303 375 256 308 59 237 137 368 320 > 17 1 -0.18 10 0.28 14 0.66 15 0.34 16 0.08 17 0.18 18 -0.15 19 -0.15 2 -0.18 20 -0.15 21 0.18 3 -0.43 4 -0.36 41 0.15 42 0.15 43 0.15 5 -0.57 > 9 > 6 1 13 hydrophobe 1 4 acceptor 1 5 acceptor 3 8 11 12 hydrophobe 4 6 7 8 9 hydrophobe 6 16 17 18 19 20 21 rings > 21 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0000F25700000001 > 56.2232 > 30.786 > 10595046 47 18040997310713308482 10613725 11 14333410047098949702 10670039 82 18260832545228261660 10912923 1 17167857547858359664 10968037 39 18040155124373689203 11719270 70 7997974565899943712 11796584 16 10159689209803642164 12107183 9 17249192614863620153 12236239 1 17313103021366728951 12390115 104 18199192793904189473 12403259 415 18202274797325357504 12516196 113 13695585555213107679 12596602 18 16226045578783511297 12616971 3 14979950380617407736 12730499 353 18272090491955833794 12916748 109 18410009927592430648 13533116 47 18335697187492504107 14123256 10 17822012020942249743 14251752 14 14548743867786970331 14341114 176 18411417310965743865 14528608 73 18040719181911578470 146900 427 16298105393530274088 14933364 13 18342740723409099744 15081414 286 17632285831099371480 15183329 4 11887958761025360571 17834072 8 17275106132883176438 17844677 252 18060420213656382144 17857418 61 11959728257136322156 19377110 9 17240758471546579048 19433438 28 18412256220762189920 200 152 14418131803956185515 20567600 234 14057006057087176806 20645477 70 16845573136938129094 21344244 78 16009568254236371192 220451 1 18410009931840399499 22061861 79 16845573110667113580 221357 26 17203330001016367416 2297311 6 18341617005973462389 2303208 19 18060144266334443886 23035841 295 18412826871913992587 23557571 272 18410296869846393949 29717793 49 15339122342626313672 3004659 81 12175623997265161744 34797466 226 18272940431539195052 3545911 37 18413670197369153571 4325135 7 17967254199989196375 46194498 28 17846784018644660484 5104073 3 18264759966249400033 542803 24 17821729429342795774 5486654 2 18186521020935524491 59755656 215 17989212520647862255 633830 44 17417796357994582430 8988823 20 14129057028380349702 90127 26 18060132158842404627 > 418.3 19.35 1.62 1.46 3.19 0.78 -0.24 1.63 0.72 1.29 0.13 -3.2 0.26 0.4 > 820.867 > 251.5 > 2 5 10 $$$$