66813 -OEChem-05181319103D 55 56 0 0 0 0 0 0 0999 V2000 -0.0663 -2.5320 0.8041 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1289 -3.1411 -2.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9768 -1.3991 3.4485 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6234 1.2965 0.4376 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2145 1.0804 -1.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5880 2.4036 0.8061 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7877 0.9635 -1.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9362 0.0851 -0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6169 0.4194 0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3047 0.8215 1.7457 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7396 1.9274 -0.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8861 2.6108 -1.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6820 0.5743 -2.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9611 -0.5708 0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6841 -0.6050 -0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7698 2.9447 -0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3159 -0.4680 -1.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3328 -0.2810 -1.4795 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9919 0.8255 1.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3396 -1.6689 -0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1251 -1.2249 1.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7110 -1.3788 -2.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4339 0.2071 2.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7146 -2.0729 -1.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5012 -0.8174 2.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1116 3.2469 1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8864 2.0346 1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1703 1.4649 -2.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2267 1.4977 -0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8623 1.6395 2.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0131 0.0072 1.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5854 0.4605 2.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3700 2.2986 -1.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5522 1.2175 -0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1908 2.7849 0.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2774 3.1093 -1.9834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8024 2.7772 -1.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3216 3.1181 -0.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8676 -0.4943 -2.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6038 0.7493 -2.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1704 1.1046 -3.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6738 -0.2567 1.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3812 -0.9468 -1.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0745 3.7105 -0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4053 3.4103 -1.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1742 2.1613 -0.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4109 -0.4571 -1.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9783 -1.0357 -1.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0095 -1.0026 -0.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0990 0.2198 -2.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7183 1.6179 1.5303 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0136 -1.6820 -3.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7366 0.5342 3.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5224 -3.2611 -2.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3594 -0.9800 4.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 24 1 0 0 0 0 2 54 1 0 0 0 0 3 25 1 0 0 0 0 3 55 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 16 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 17 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 14 2 0 0 0 0 8 18 1 0 0 0 0 9 15 2 0 0 0 0 9 19 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 20 1 0 0 0 0 14 42 1 0 0 0 0 15 21 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 22 2 0 0 0 0 18 50 1 0 0 0 0 19 23 2 0 0 0 0 19 51 1 0 0 0 0 20 24 2 0 0 0 0 21 25 2 0 0 0 0 22 24 1 0 0 0 0 22 52 1 0 0 0 0 23 25 1 0 0 0 0 23 53 1 0 0 0 0 M END > 66813 > 0.8 > 1 106 203 288 316 305 125 252 309 268 287 159 71 315 335 77 85 3 29 109 60 245 8 84 339 150 16 22 300 326 14 25 347 188 358 12 264 86 64 256 116 332 325 178 239 220 190 10 148 67 26 142 341 65 228 163 267 248 158 144 216 55 78 321 39 355 57 307 323 207 261 35 37 170 329 45 312 349 221 265 198 278 255 334 69 293 324 118 331 117 141 68 201 277 247 169 363 42 270 301 290 360 263 283 132 230 204 311 194 214 352 105 356 11 66 129 298 104 299 302 251 70 161 5 123 350 139 82 338 99 56 310 351 342 297 62 36 209 333 274 359 308 135 197 345 213 74 79 266 231 271 80 88 127 160 303 292 140 167 250 2 102 182 280 171 152 224 289 217 193 235 296 317 153 46 272 108 304 275 73 240 327 346 49 181 31 47 237 320 107 253 254 210 241 134 291 215 246 126 96 44 236 364 242 180 131 260 218 238 97 295 179 157 340 281 111 154 17 282 191 211 330 244 83 54 243 185 313 166 156 173 284 124 143 165 145 229 357 175 361 87 353 81 133 269 219 168 98 273 202 319 136 223 279 162 285 30 276 344 259 328 41 138 225 294 19 189 95 114 59 137 28 226 121 100 195 212 92 196 34 318 337 93 322 362 155 172 314 262 32 187 103 206 50 192 52 354 147 89 48 233 75 146 286 249 149 61 199 184 222 258 151 205 128 174 234 130 208 183 112 40 91 76 176 113 119 94 33 43 200 53 115 336 227 90 164 110 348 122 27 186 306 232 38 24 101 177 18 23 13 20 51 120 343 257 7 58 4 63 6 72 21 15 9 > 25 1 -0.2 14 -0.15 15 -0.15 18 -0.15 19 -0.15 2 -0.53 20 0.1 21 0.1 22 -0.15 23 -0.15 24 0.08 25 0.08 3 -0.53 4 0.14 42 0.15 43 0.15 5 0.14 50 0.15 51 0.15 52 0.15 53 0.15 54 0.45 55 0.45 8 -0.14 9 -0.14 > 6 > 8 1 16 hydrophobe 1 17 hydrophobe 1 2 donor 1 3 donor 3 4 10 11 hydrophobe 3 5 12 13 hydrophobe 6 8 14 18 20 22 24 rings 6 9 15 19 21 23 25 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 000104FD00000001 > 82.8692 > 40.598 > 10165383 225 17702683068015528281 10498660 4 18271515438694713249 11552529 35 8141543253735981420 11578080 2 17560241461423697784 11640471 11 18188471562709872315 12539773 59 18045216291616791527 12788726 201 18190731141332505059 128993 33 18272088232544209745 13009979 54 17973687459535002002 13583140 156 15574978560135771051 14251751 93 18263934254328726564 14251757 17 16916796123734450260 14279260 333 17968386633306330018 14713325 29 18266479756754149630 14787075 74 17678471976701733819 15534591 1 18334585680078689315 15664445 248 16760263390632537358 1813 80 17683221591987923330 18219364 16 16370718279204557806 20600515 1 18057861676032219560 21756936 100 18114468950051141008 21864079 5 18333730247121023397 23419403 2 16977653001759006875 23557571 272 17415818422612754611 23559900 14 16988549230244948713 238 59 14476378487412402948 2637199 183 18337404759167185266 3459 83 18260547767690621226 3797600 57 17968394415053698393 392239 28 17315386780042893545 4098825 35 16128374912942237003 445580 8 18335413530904157853 469060 322 15431727755613420187 474 4 18114453462420365475 49207404 50 15140954067348513942 513202 73 16526054817082963858 5161694 15 16702302368674518066 59755656 520 17458641046461526936 633830 44 17895197757334800276 7288768 16 17242748720964076016 7399639 24 15191588927276354155 > 506.6 9 3.01 2.68 2.06 0.26 0.83 5.11 -2.05 -1.4 -0.51 0.87 -1.24 -2.13 > 1046.19 > 296.5 > 2 5 10 $$$$