14632996 -OEChem-12171808083D 38 38 0 1 0 0 0 0 0999 V2000 -2.4743 1.3406 -0.9721 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7402 1.1401 0.1450 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2368 1.3726 -0.0141 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0110 0.1889 1.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4893 0.0827 -0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3566 0.6692 -1.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3483 1.9067 1.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2586 -0.6391 1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8739 -0.8367 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3368 -0.2445 -1.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9859 0.2759 -0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1036 -1.6796 -0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8271 -0.9332 -0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0863 -0.9177 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9524 -2.1222 0.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7539 0.3962 0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2111 2.1079 0.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0755 2.1359 -0.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1976 -0.5083 1.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1178 0.8023 2.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3534 -0.7151 0.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1140 -0.2879 -1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0208 1.1200 -2.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4116 1.1394 2.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3594 2.3000 1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2541 2.7359 1.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6447 -1.1038 2.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7650 -0.5390 -2.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4331 -2.0896 0.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9302 -1.0874 -0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9165 -2.5235 -0.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3410 -1.8859 -0.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8682 -2.0602 -0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4352 -3.0472 0.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2244 -2.1930 1.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5654 0.2504 1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0753 1.1173 0.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1927 0.8293 -0.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 17 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 18 1 0 0 0 0 4 8 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 11 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 10 2 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 9 2 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 28 1 0 0 0 0 11 13 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 14 2 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 M END > 14632996 > 0.6 > 85 212 199 38 264 342 233 321 338 368 129 331 148 305 86 236 343 364 362 171 361 145 36 49 353 232 369 123 316 291 68 372 312 326 189 267 112 46 358 182 329 328 181 376 340 188 31 347 99 307 44 373 357 337 14 339 375 172 306 310 350 128 22 271 40 28 335 94 302 273 120 239 230 256 299 17 100 75 163 374 191 286 61 139 198 211 192 113 352 91 259 241 323 281 261 206 30 107 84 226 304 341 257 42 32 95 218 202 280 284 122 292 2 11 216 355 377 115 227 180 88 345 179 313 200 71 322 209 105 247 93 277 156 103 111 275 193 185 237 295 45 324 158 210 53 351 317 318 327 301 222 143 255 110 235 106 308 285 82 309 161 76 258 253 214 229 204 137 356 43 252 348 274 265 134 48 74 178 165 246 279 254 363 62 354 57 155 144 121 221 270 35 66 268 8 240 325 220 72 114 303 33 294 92 184 142 194 13 119 349 65 366 315 162 173 73 360 50 336 87 141 37 89 29 219 170 334 152 272 127 64 213 126 223 269 359 296 266 69 118 18 370 157 262 249 263 23 135 278 346 16 81 365 248 195 251 344 160 55 39 19 217 54 201 319 260 133 244 367 203 293 290 132 97 102 147 59 197 283 175 116 56 9 167 90 20 80 205 330 52 289 138 3 314 234 4 183 124 60 130 78 333 159 10 79 245 166 332 297 117 208 70 300 83 27 177 24 63 164 243 169 186 131 168 51 140 187 96 238 26 47 174 150 153 136 149 15 77 154 7 12 101 196 320 104 371 282 207 242 5 276 1 21 298 288 176 190 34 41 287 58 125 67 228 224 98 250 215 146 6 25 311 225 109 231 151 108 > 18 1 -0.57 10 -0.15 11 0.49 12 0.14 13 -0.14 14 -0.28 15 0.14 16 0.14 2 0.14 23 0.15 27 0.15 28 0.15 32 0.15 4 0.14 5 0.06 6 -0.29 8 -0.29 9 -0.14 > 4.4 > 4 1 1 acceptor 1 7 hydrophobe 3 14 15 16 hydrophobe 6 2 4 6 8 9 10 rings > 16 > 0 > 2 > 0 > 0 > 0 > 1 > 5 > 00DF482400000055 > 34.2152 > 20.297 > 10498660 4 10881397625600252663 10618630 7 18202001023319791472 11128504 68 16443071611800448014 11543360 7 16225765241946396239 11796584 16 18334010562609564551 12032990 46 18412261744211438677 12251169 10 15123505913143126100 12670546 177 14129064733161490115 12824470 246 18338232636036829338 128620 24 13912321296117913631 13296908 3 18272359884630150744 13533116 47 18125719239459101979 13675066 3 17132117948499633169 1420 369 18341334405499393222 14251710 61 18409728460773215802 14251731 8 18261672584795843349 14251764 30 17968673708472255723 14251764 38 14189308014914565779 14252887 29 18131629023667511840 14576447 43 17603583015626032714 15061688 2 9295289443218256040 15188451 53 16844999230592084895 15239191 94 18187359952412333659 15527383 91 16988840583968031184 15885798 251 18202004334866294409 17804303 29 18411136970145112349 17834072 32 8430303645868871334 18186145 218 14129055907035371245 18522853 295 18272653467182829686 18915474 69 17894916268945842199 193927 3 18335990813010413030 19422 9 18259988188637460069 19782 4 9439406826112200979 19784866 135 18201156551002445482 19784866 240 18335426720896183006 200 152 17386010537761117456 20281475 54 18335985371708485039 20645477 70 18186802525570655278 20767249 442 8790886285137311842 20871999 31 16732695026514181095 21503847 285 12607401122581685938 21713013 43 17749101197280943791 22094290 60 17821725027191260725 22646028 28 18411138013426597834 22950370 63 18260838124210871847 231179 274 7997965787070666886 23227448 37 11170786917151526114 23402539 116 15357974508835022428 23402655 69 13912319079514005175 23503958 8 18198623220905216146 23590187 173 8069759472115783359 26918003 58 17988922245340774755 3060560 45 15213016081292885466 312423 11 18261403268550171045 328317 168 10665229267429130859 4028521 119 12396303651064468210 42 15 17918275350575567611 465052 167 18337680835913934519 4990 188 14851602176340643176 5104073 3 18130514132146906283 633830 44 13912876446236912005 83771 10 18411981368640834804 94968 8 18186800318068150378 > 323.4 10.54 1.82 1.2 4.58 0.12 0.11 7.15 0.46 0.63 0.29 -0.7 -0.23 0.17 > 645.481 > 190.3 > 2 5 10 $$$$