8185 -OEChem-09042103203D 34 33 0 0 0 0 0 0 0999 V2000 -6.8589 -0.4501 0.0427 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5964 0.4935 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6713 -0.3476 -0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8888 -0.3224 -0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9276 0.5193 -0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1909 0.4540 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2296 -0.2641 -0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4478 -0.4097 -0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4860 0.5886 -0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7238 0.3872 0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7300 -0.2232 -0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6621 -0.4256 0.6582 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5704 0.9937 0.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6145 1.2843 -0.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6566 -0.8409 -1.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6951 -1.1368 0.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8448 -1.1415 0.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9253 -0.7936 -1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9410 0.9960 0.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8849 1.3275 -0.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1719 0.9011 1.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2382 1.2833 -0.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2491 -1.1028 0.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2325 -0.7034 -1.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4044 -1.2539 0.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4854 -0.8533 -1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4825 1.4188 -0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4785 1.0323 0.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7428 0.8018 1.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8085 1.2152 -0.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8782 -0.6592 -1.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7843 -1.1757 0.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5430 -1.0184 0.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5648 -0.0085 1.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 5 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 6 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 2 0 0 0 0 11 31 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 M END > 8185 > 0.8 > 1 150 70 105 294 325 28 175 129 96 9 180 365 17 63 248 168 352 318 23 111 120 14 121 29 79 213 261 259 43 373 27 66 42 287 355 271 226 80 124 34 85 62 376 77 276 108 21 339 26 371 366 331 195 39 134 278 299 301 215 290 383 346 214 74 75 92 104 148 378 116 123 279 143 110 306 377 12 115 342 36 309 324 6 3 81 386 374 292 208 321 5 137 69 337 158 307 157 381 200 263 319 268 16 284 103 330 11 351 61 93 78 142 227 19 315 139 280 300 285 194 37 169 303 33 196 239 71 277 177 335 181 269 138 136 188 361 340 149 98 272 97 302 24 304 219 82 156 73 238 350 172 88 30 109 41 231 333 220 360 338 288 336 327 15 314 264 244 59 296 209 125 145 46 245 332 126 84 106 132 265 293 102 53 45 356 218 184 273 68 375 117 89 281 7 343 131 359 369 8 135 267 320 72 50 254 187 382 44 52 286 182 160 256 144 112 323 372 174 354 252 308 13 38 171 91 305 207 310 357 152 100 230 76 22 297 56 348 236 167 31 118 246 87 312 179 262 57 161 47 241 206 48 4 192 295 60 127 222 58 328 229 313 18 86 155 326 51 147 101 274 141 224 216 362 344 183 49 250 2 235 201 133 176 282 283 322 191 291 317 40 197 189 242 20 257 54 221 94 114 25 311 202 347 153 212 32 364 178 368 83 266 128 385 10 363 35 232 163 65 255 258 140 205 170 186 275 243 173 358 316 289 146 164 107 380 329 211 159 353 166 334 154 379 119 90 228 367 223 99 370 249 349 225 240 95 217 122 298 345 237 113 151 260 251 384 199 210 190 165 234 130 341 67 185 204 270 253 198 55 203 193 247 64 233 162 > 9 1 -0.68 10 0.28 11 -0.29 12 -0.3 31 0.15 32 0.4 33 0.15 34 0.15 9 0.14 > 9 > 3 1 1 acceptor 1 1 donor 1 12 hydrophobe > 12 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00001FF900000001 > 0.9859 > 15.223 > 12091667 2 17822010909300087557 12714333 28 13183020717987090062 12815109 37 14836405830538888096 13533116 47 18114456774235926514 14123238 8 18410857659151456380 1420 363 18410578383203250006 14251718 22 10735877270195718917 14251764 46 18334012796013209095 14729087 3 15985107375717801249 15048467 5 12103844562151536314 17834072 8 12396301456467990298 17834076 25 18410293609702205515 187816 3 14490473084182928861 20621476 38 18335701586382910066 20645477 70 18129668487335909318 20767249 213 13254794646562238866 21130983 4 13542463181036308130 23035841 295 17967532376404643435 23402539 116 18202278117577449709 23521765 1 18341895190345678861 33684 2 18410573980856490339 42788 4 18411420613632050997 8209 1 18410575088963327484 > 241.09 18.7 0.78 0.67 2.93 0.03 -0.02 -2.07 -2.07 -0.03 0 -0.32 -0.01 -0.17 > 428.504 > 156.6 > 2 5 10 $$$$