87891848 -OEChem-09042103413D 29 28 0 0 0 0 0 0 0999 V2000 -2.4172 1.4825 -0.6145 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8049 -0.1216 0.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0839 -0.1310 -0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6405 -0.7686 -0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2400 0.5407 0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6708 -0.7551 0.5805 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5213 0.5040 -0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7947 -1.4508 -0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9343 -0.8389 -0.4825 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1493 0.6006 -0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3245 0.9381 0.7086 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9751 -0.6589 1.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5424 0.9112 0.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3539 -1.1657 -0.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 0.3890 -1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4900 -0.2414 -1.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9058 -1.8036 -0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4118 0.0365 1.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9841 1.5830 0.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5096 -1.2950 1.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9031 0.2711 0.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3933 1.0268 -1.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3345 0.9905 0.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8229 -0.5270 -0.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6804 -2.5103 -0.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7529 -1.3839 -0.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9725 1.4975 1.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8251 0.0314 1.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0405 1.5364 0.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 5 1 0 0 0 0 3 14 1 0 0 0 0 3 15 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 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 9 2 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 M END > 87891848 > 0.6 > 1 376 248 367 167 323 46 364 358 157 139 316 175 74 90 212 289 23 158 375 355 64 386 210 247 34 185 347 382 202 180 52 311 298 160 155 54 97 206 309 77 163 27 127 380 226 314 183 14 69 43 373 186 360 67 72 189 349 310 306 40 284 156 7 222 78 324 199 290 366 251 330 341 45 363 343 321 291 234 86 299 91 377 335 179 225 385 28 16 98 203 133 146 13 144 332 319 371 334 215 126 387 70 11 38 333 113 171 3 354 325 236 293 200 153 379 278 9 331 296 300 223 276 164 288 318 68 261 114 65 20 244 346 110 94 21 336 208 187 15 82 274 348 211 312 56 147 304 297 5 145 99 220 8 108 329 253 231 279 19 230 141 259 129 257 302 188 140 18 255 178 227 372 282 254 172 239 4 93 270 339 265 197 352 165 83 209 168 35 374 196 214 216 294 217 345 315 32 201 266 100 322 132 326 378 313 162 61 58 327 142 195 89 369 277 359 218 241 271 12 328 246 320 137 344 224 169 104 272 262 102 87 143 307 131 2 134 95 42 303 368 125 237 161 79 250 62 130 148 383 117 63 159 273 263 260 115 88 338 39 96 119 384 232 85 44 75 73 356 292 365 204 176 361 107 50 258 198 51 59 149 243 351 136 275 269 207 121 181 245 92 24 190 281 301 151 252 25 10 135 154 285 49 55 295 342 286 41 30 370 124 337 53 267 353 193 174 118 381 150 66 166 111 177 233 76 350 256 213 182 6 191 308 264 81 238 116 17 48 362 287 340 101 103 138 240 317 47 235 123 229 22 219 80 192 242 173 128 221 305 194 205 36 228 280 31 112 170 249 84 29 57 37 33 71 120 357 109 283 268 60 26 152 184 122 106 105 > 8 1 -0.57 10 0.49 11 0.06 25 0.15 26 0.15 6 0.14 8 -0.29 9 -0.14 > 6 > 4 1 1 acceptor 1 7 hydrophobe 3 2 3 5 hydrophobe 3 4 6 8 hydrophobe > 11 > 0 > 0 > 1 > 0 > 0 > 1 > 5 > 053D1F8800000001 > 8.1622 > 20.311 > 100836 57 18411424998688217208 10680689 15 18271528709895822450 10726558 24 18060703866255585535 12346645 44 18113612374526945650 13237642 15 11530486657758522406 13897977 58 18334014995126291389 14123255 352 18187639176509891348 14123260 362 18201732733708193601 14252887 29 13840257071098873904 15501527 16 18413110571599249624 15775835 57 18409166576340715331 177051 138 8718825396870160370 17834072 32 18189892028775583237 17834076 25 18273216400299058608 1986462 14 18273213135744397926 200 152 14045744811560872522 20211469 26 9007053561150605523 20300324 65 18342734160973436631 20432913 95 12901543529452958640 20621476 66 18412553093603410208 20645477 56 18412547612976629367 20645477 70 17418104174422795678 20671657 53 10735865193101487587 20724930 69 18411702075560284090 20767249 213 18040432192275987565 20828058 44 8574439729160646926 21119208 17 14549016572134546201 23402539 116 18341888606160840406 23402655 69 17775287170982779468 23403322 49 9655570812391574725 23500284 214 18410860940859957171 23557571 272 18059582437356677767 42627469 27 17603302652660677802 449060 50 16950284009780269370 49783359 22 8286209331713674120 > 220.51 10.57 1.29 0.81 10.07 0.01 -0.04 -4.02 0.3 -1.23 0.07 -0.11 -0.05 -0.13 > 401.75 > 140.9 > 2 5 10 $$$$