390224 -OEChem-04262417523D 74 77 0 1 0 0 0 0 0999 V2000 1.6074 -3.8389 -0.6186 Si 0 0 0 0 0 0 0 0 0 0 0 0 4.7873 1.8848 1.7556 Si 0 0 0 0 0 0 0 0 0 0 0 0 -1.3834 -0.6441 -0.5072 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2650 -2.3082 1.1775 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4828 -0.3073 1.1218 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7123 -2.4784 -0.2116 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3815 1.4805 -0.8224 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7901 3.4777 -1.7244 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0944 1.8194 -0.0776 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6897 4.0666 -0.6177 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6844 5.6717 -1.7399 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3866 -1.2455 1.5486 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0910 -0.0154 1.0517 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0887 -1.2500 0.7655 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6105 0.1005 -0.3937 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5775 -1.7344 1.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4836 -2.6223 0.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1297 -3.3756 -1.6216 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4139 -2.2865 0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2137 -2.0685 2.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2384 2.2100 -0.6592 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5578 -5.0068 -1.6602 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1635 -4.7715 0.9174 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2837 2.2843 -1.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7108 -2.6760 -2.9337 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0298 -2.4155 -0.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9425 -4.6418 -1.9713 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5125 3.4450 -1.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4944 4.3925 -1.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8141 2.8187 -0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0747 2.5213 0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1439 2.2699 0.9883 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3938 0.1900 1.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0675 3.1731 1.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6514 1.8806 3.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2384 -1.2750 2.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8595 0.8758 1.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3547 -0.5948 1.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3209 -0.3269 -1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1856 -3.2463 -0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2777 -3.0968 1.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4142 -1.8414 0.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9463 -2.0604 -0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5048 -3.3760 0.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6220 -1.6541 3.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2184 -1.6404 2.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2696 -3.1511 2.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3097 -5.3501 -1.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1934 -4.5043 -2.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1296 -5.8886 -1.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7898 -4.1380 1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2970 -5.0889 1.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7325 -5.6667 0.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2801 1.9486 -1.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1259 -1.7676 -2.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5932 -2.3778 -3.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1116 -3.3306 -3.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3904 -2.8729 0.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4982 -1.4932 -0.5486 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9133 -2.1270 -1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3652 -5.3547 -2.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8295 -4.3771 -2.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3007 -5.1656 -1.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5668 5.9180 -2.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0710 6.3425 -1.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6991 -0.5888 1.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4787 0.1536 0.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3767 -0.0250 1.6258 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7586 4.1702 1.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0373 2.9464 1.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1894 3.1889 0.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3216 2.8583 3.9991 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9304 1.1273 3.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6207 1.6530 4.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 18 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 2 35 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 12 1 0 0 0 0 4 16 1 0 0 0 0 5 13 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 15 1 0 0 0 0 7 21 1 0 0 0 0 7 24 1 0 0 0 0 8 24 2 0 0 0 0 8 28 1 0 0 0 0 9 21 2 0 0 0 0 9 30 1 0 0 0 0 10 29 1 0 0 0 0 10 30 2 0 0 0 0 11 29 1 0 0 0 0 11 64 1 0 0 0 0 11 65 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 14 17 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 18 27 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 28 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 29 2 0 0 0 0 30 31 1 0 0 0 0 31 32 3 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 35 72 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 M END > 390224 > 1 > 77 237 93 64 366 330 333 331 374 179 341 120 53 67 346 105 175 233 117 386 107 200 227 28 260 230 195 223 16 63 1 35 122 348 209 387 285 82 314 384 197 38 13 267 249 228 332 343 252 6 56 349 184 400 258 278 86 14 25 154 381 397 244 140 217 213 131 398 119 308 208 97 100 212 391 136 45 88 177 110 254 33 92 224 180 79 24 240 166 339 150 352 207 148 356 354 66 29 322 153 49 271 378 311 309 303 317 365 368 75 337 277 178 321 265 146 328 182 95 369 263 72 65 250 382 37 222 279 54 324 116 315 336 251 161 30 390 203 290 145 11 364 299 274 399 73 111 46 31 318 156 395 62 241 103 171 392 5 357 383 173 231 76 340 257 264 15 124 362 385 287 238 199 363 55 350 304 338 270 125 326 248 394 306 69 186 302 47 204 345 389 174 61 291 89 276 316 268 286 329 134 370 300 376 269 259 94 32 297 216 214 377 8 185 27 320 351 52 342 373 298 40 379 261 98 48 19 118 151 34 130 266 188 168 114 358 90 353 288 246 102 139 4 9 78 109 388 60 256 226 84 198 239 355 58 255 273 219 202 292 371 126 294 172 225 165 295 307 115 361 187 21 160 91 190 201 20 17 101 137 81 163 313 347 221 44 236 127 169 319 68 36 380 283 189 344 143 325 74 196 121 247 305 272 112 149 301 155 191 393 41 205 372 70 334 129 135 310 80 3 284 396 289 282 142 147 242 167 159 229 359 26 375 144 12 39 293 50 2 59 10 181 83 218 281 96 232 164 123 22 367 138 162 57 18 280 194 158 245 220 215 23 85 157 360 243 312 275 262 132 206 170 253 193 323 176 99 183 42 43 87 192 133 51 335 113 106 141 327 210 104 71 296 128 211 152 7 234 108 235 > 33 1 0.54 10 -0.62 11 -0.9 12 0.28 13 0.28 14 0.28 15 0.54 16 0.56 17 0.28 18 -0.08 2 0.54 21 0.11 22 -0.08 23 -0.08 24 0.04 28 0.23 29 0.41 3 -0.56 30 0.69 31 -0.07 32 -0.29 33 -0.08 34 -0.08 35 -0.08 4 -0.56 5 -0.56 54 0.15 6 -0.58 64 0.4 65 0.4 7 0.05 8 -0.57 9 -0.57 > 6.2 > 14 1 11 cation 1 11 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 16 19 20 hydrophobe 3 7 8 24 cation 3 7 9 21 cation 3 9 10 30 cation 4 18 25 26 27 hydrophobe 5 3 12 13 14 15 rings 5 4 5 12 13 16 rings 5 7 8 21 24 28 rings 6 9 10 21 28 29 30 rings > 35 > 0 > 4 > 0 > 0 > 0 > 1 > 3 > 0005F4500000004D > 70.3699 > 72.251 > 10290309 65 18340479050367967144 10622 236 16970818776424276566 11285246 1 16039153551595412750 12107183 9 18115591590748524985 12218070 45 17406817958331113944 12293681 160 16899051960367477220 13165053 137 18052790784524730170 14725015 67 18335421219159660954 14932702 115 17905349346378248332 15064986 96 18047208607039483003 15775530 1 18266170626308356041 15815584 197 18413102862259313982 15968369 26 17905305361839877868 16110190 28 17975692015609576048 16628084 112 16895953038385178899 16728300 4 17751890675565852850 1979834 28 18269284627963931610 20028762 73 17981607383919210919 20764821 26 18122621919171181158 20775438 99 18050251849272484759 21133410 221 17619869944362122250 22223350 30 18121516664988084969 229767 44 17980756361950577634 238918 7 18340752798429116640 4017518 198 17839196443097610908 44880168 125 18200312268692600104 5171179 24 18268432339260078963 5265222 85 18339358682537607836 66674814 147 17551204686370094007 86090 222 18130241449163506686 > 708.33 10.88 8.87 2.62 1.64 2.24 -0.62 -1.02 -8.44 5.5 6.43 0.96 0.07 6.69 > 1448.887 > 417.8 > 2 5 10 $$$$