66980 -OEChem-05042418343D 38 37 0 1 0 0 0 0 0999 V2000 5.9268 -1.6846 -0.2041 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.4940 1.9570 -0.5761 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5328 0.9861 1.1977 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9374 -0.4756 0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6209 0.0477 -0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1745 0.2025 -0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6115 -0.6834 0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4596 -0.3476 0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9220 -0.2146 -0.3907 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6965 0.3507 -0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1885 -0.9448 0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9775 -0.1756 0.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4831 -0.3967 -0.5157 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.2120 0.4915 -0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9197 0.8872 0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0025 -1.5565 0.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9280 -0.3315 1.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5297 1.1194 -0.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6494 -0.0553 -1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1143 1.2840 -0.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1941 0.0470 -1.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6710 -0.5446 1.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4973 -1.7601 0.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5271 -1.4262 0.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4280 -0.2089 1.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0320 0.8577 -0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8418 -0.3181 -1.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6195 1.4319 -0.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7396 0.1942 -1.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2329 -0.9055 1.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0753 -2.0044 -0.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9493 0.0028 1.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0517 -1.2592 0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4390 -0.2848 -1.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2874 0.3028 -1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1162 0.1010 0.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1848 1.5743 -0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7475 2.8058 -0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 15 1 0 0 0 0 2 38 1 0 0 0 0 3 15 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 M END > 66980 > 1 > 1 109 269 166 389 45 162 375 80 126 377 285 243 124 210 111 353 7 51 23 20 30 167 173 149 153 42 223 181 31 18 368 78 160 54 148 13 250 50 232 260 68 186 151 331 89 6 310 267 154 121 90 321 64 342 134 100 62 172 86 296 387 261 145 219 379 9 327 53 77 272 46 156 192 98 301 182 349 69 21 19 129 381 138 147 259 388 270 38 59 5 130 240 125 376 302 208 370 79 199 343 4 120 254 255 251 48 8 39 22 161 227 32 29 112 276 324 28 175 390 37 16 198 300 146 185 102 140 2 60 215 222 165 128 384 226 358 258 334 268 206 391 27 104 238 163 299 290 207 159 11 314 229 43 369 304 231 335 340 119 132 10 209 289 66 297 84 282 234 378 52 178 354 280 320 49 67 357 127 382 55 114 213 248 239 366 319 110 352 188 236 142 35 44 336 136 74 41 351 281 56 317 70 117 176 194 144 88 364 201 341 65 386 190 362 365 143 211 184 180 91 63 383 14 152 265 241 12 169 360 372 228 122 72 271 291 113 191 34 58 318 97 244 168 17 139 305 197 75 24 316 333 216 71 385 322 57 106 36 313 26 350 218 312 131 220 33 150 293 118 292 221 3 105 356 363 247 25 298 309 329 189 99 96 108 286 355 230 246 196 279 76 174 40 346 315 287 200 262 15 155 205 193 141 328 47 338 177 367 288 323 157 359 87 374 347 85 115 187 242 278 224 344 339 257 183 103 295 158 306 249 93 202 82 204 73 123 237 225 252 332 233 81 361 95 133 253 94 371 275 195 203 311 337 256 283 277 330 101 179 263 380 235 303 92 217 171 214 61 348 308 164 274 326 345 107 116 135 245 294 83 273 212 137 284 266 307 170 325 373 264 > 6 1 -0.23 13 0.29 15 0.66 2 -0.65 3 -0.57 38 0.5 > 10 > 5 1 1 hydrophobe 1 14 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 15 anion > 15 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 000105A400000001 > 4.79 > 25.43 > 12091667 2 18333733508224677171 125118 31 18260269633840017965 13167372 99 18200880577926742425 13533116 47 17095515146049573626 1420 363 17967254191404594731 14251732 16 18336830887724041827 14251764 46 18202563960293475823 15716309 27 18272932726747816751 17834072 33 17846495954338285031 17834076 25 17060338509465742791 20157964 124 18413389839347768422 20281389 69 18201719540064473833 20621476 8 18113617851174386679 21130983 4 18412547617762246105 21150785 3 14117798041664095081 21315763 28 18411982434341259391 220451 1 16056880222130106823 22224240 67 18113336419321799107 23035841 295 17131832058644890407 23521765 1 18341895173862317351 300161 21 18130784581346819247 34797466 226 15339123467654992512 42788 4 18410294696719386527 4463277 17 18411138026844379573 8209 1 18260832578907251255 > 302.9 22.55 1.29 0.78 29.21 0.23 -0.06 1.47 -0.52 -2.88 0.04 -0.41 0.07 0.52 > 541.684 > 197.2 > 2 5 10 $$$$