6918454 -OEChem-04262405413D 39 41 0 0 0 0 0 0 0999 V2000 6.7364 -2.6036 -0.8962 I 0 0 0 0 0 0 0 0 0 0 0 0 1.9270 -2.5423 2.1462 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6521 1.9864 0.5185 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6371 4.4931 0.1896 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9417 -0.8194 0.0534 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3558 -1.0191 -0.6286 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0812 0.2902 0.1648 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0432 -0.2578 0.3404 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1730 -1.5810 0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4811 -1.3970 -0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3932 -2.2135 -0.9766 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2410 -0.4234 0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7615 0.0771 -0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8549 1.2131 -0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5031 1.0359 0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3709 2.4982 -0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3451 2.1439 0.2644 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3154 -0.8003 0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5291 3.6061 -0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8289 3.4289 0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8303 -1.8532 0.8448 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0769 -0.2692 -0.9628 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0952 -2.3701 0.5645 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3417 -0.7862 -1.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8510 -1.8366 -0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1312 -2.2376 1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3428 -1.9237 0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7116 -0.4364 -0.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8931 -1.7961 -1.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5254 -3.2879 -1.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5792 0.4144 -0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2081 -0.0851 1.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4646 1.1469 0.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4164 2.6781 -0.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4042 -0.9160 0.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9289 4.6065 -0.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6981 0.5279 -1.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4883 -3.1892 1.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9115 -0.3602 -2.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 21 1 0 0 0 0 3 17 1 0 0 0 0 4 20 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 6 13 2 0 0 0 0 7 13 1 0 0 0 0 7 33 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 19 2 0 0 0 0 16 34 1 0 0 0 0 17 20 2 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 37 1 0 0 0 0 23 25 2 0 0 0 0 23 38 1 0 0 0 0 24 25 1 0 0 0 0 24 39 1 0 0 0 0 M END > 6918454 > 0.8 > 1 109 72 34 268 318 292 63 154 329 184 111 301 87 281 173 13 132 199 327 98 215 148 321 126 10 36 9 233 305 352 97 77 334 212 266 348 358 121 347 228 269 110 337 262 150 299 279 146 99 325 18 84 351 74 312 265 73 64 43 252 66 136 170 80 50 89 243 217 181 32 211 338 105 219 166 287 172 76 340 127 247 341 114 42 54 70 59 273 138 157 223 155 96 322 183 7 163 26 55 277 119 51 272 69 260 257 332 294 115 267 357 336 210 167 306 207 16 39 142 350 309 213 278 52 330 208 180 264 62 343 56 291 283 195 46 65 116 333 35 24 237 308 106 222 297 27 67 314 285 226 248 124 346 31 315 198 296 68 144 345 231 244 12 171 310 137 113 225 249 33 128 194 25 302 47 255 143 263 175 349 21 37 282 107 261 30 307 93 179 140 355 188 204 2 275 20 133 193 229 300 60 90 28 185 313 145 331 134 189 41 49 270 221 206 200 209 44 192 245 196 71 323 17 92 280 160 202 131 169 29 57 295 88 316 232 227 356 22 250 354 91 304 220 284 122 235 161 11 335 187 129 288 298 178 290 14 311 276 151 125 271 79 141 94 162 256 177 289 230 240 234 152 123 317 174 182 328 8 176 75 82 186 216 326 259 253 104 156 254 38 342 224 101 86 201 158 147 258 48 303 139 40 159 3 120 319 353 251 286 81 344 100 6 242 214 168 135 53 23 293 83 238 130 246 205 45 274 118 203 4 61 78 103 339 19 197 108 324 236 112 190 191 241 165 85 149 15 102 218 164 320 95 117 153 239 58 5 > 37 1 -0.08 10 -0.2 11 -0.2 12 0.38 13 0.54 14 0.09 15 0.1 16 -0.15 17 0.19 18 0.1 19 -0.15 2 -0.18 20 0.19 21 0.18 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 0.1 27 0.1 28 0.1 29 0.1 3 -0.19 30 0.1 33 0.37 34 0.15 35 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.19 5 -0.32 6 -0.57 7 -0.39 8 -0.6 9 -0.19 > 7.6 > 7 1 1 hydrophobe 1 6 acceptor 1 7 donor 1 8 cation 1 8 donor 6 14 15 16 17 19 20 rings 6 18 21 22 23 24 25 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0069913600000001 > 81.5066 > 35.521 > 10050765 1 18412263917597746641 10411042 1 18411983533320241252 10622 236 17534890897478989138 10693767 8 18341049704564542998 114674 6 18187921850045903627 12107183 9 18270410382849695177 12166972 35 18131634508726085323 12516196 113 18410573972388329835 12553582 1 18339348695651785910 12788726 201 18116997689113823914 13009979 54 18060426802748215625 13533116 47 18269836583623949105 13631057 29 18263084323603786250 13673619 4 17846498089438561386 13690498 29 18260827064907436199 13911852 28 18411418376223446487 13955234 65 18125159583318407209 14068700 675 18131073714540181115 14251764 30 18342740676191476687 14767858 380 18114194020816053878 14931854 50 17894916178825999050 15042514 8 18123473765224875856 15475509 35 14835586668691243228 15927050 60 17908707580674013534 17492 89 18122064196330913934 1813 80 18272380749723427085 18222031 100 18342174471127163107 19319366 153 17968094248480412530 19427546 20 18045787788692502292 20554085 129 12324246122089276116 20775438 99 18049991483522898275 21049683 271 18262245511779393676 21267235 1 18412269410622976334 22950370 63 18410580543867387411 23522609 53 18052575189713730273 23559900 14 17677337246458077183 249999 5 18197776819868511697 255183 451 18341896294273619797 3004659 81 18040154002448637430 3421961 26 18411135883254830881 4073 2 17972317593528882379 46194498 28 17386565894296821333 465052 167 18343869935110696599 5309563 4 18411135805776679311 57527585 21 15071189925997112654 6058803 2 17537443912613719026 70251023 43 18411141303498277298 77188 2 18412265034167774988 7970288 3 18340767052951812287 > 492.05 15.49 4.57 1.12 16.78 5.61 -0.3 -21.36 4.57 -0.62 -0.39 -0.93 -0.85 -0.36 > 1022.402 > 284.9 > 2 5 10 $$$$