59906685 -OEChem-04242415123D 43 44 0 0 0 0 0 0 0999 V2000 -3.3226 3.7499 -0.5189 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7143 -1.0022 0.8159 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1530 1.6728 0.8053 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7491 3.2608 -0.1988 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8817 0.0094 0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3940 1.0352 1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9064 -1.1232 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9898 1.6082 -0.8129 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4798 2.6133 0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2541 0.9094 -0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9212 -1.0232 -1.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9918 -2.2710 0.7658 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0373 2.8370 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1068 -3.2191 -0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0216 -2.0712 -1.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0921 -3.3189 0.5712 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4977 1.4547 -0.6962 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1796 -0.2817 0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1450 -4.3396 -0.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6667 0.8091 -0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3485 -0.9275 0.7478 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5921 -0.3821 0.4284 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8444 -0.3999 0.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0818 0.4926 -0.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1677 1.7878 1.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1938 0.5471 2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2202 0.8598 -1.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1625 2.1137 -1.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3617 2.1597 1.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2182 3.4153 0.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3122 1.1722 1.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6535 4.1108 -0.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8537 -0.1399 -1.6337 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7538 -2.3596 1.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2584 -1.9818 -1.9678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1678 -4.2069 1.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5684 2.3831 -1.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2172 -0.7130 0.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1235 -4.4345 -1.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5770 -5.2977 -0.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7665 -4.1645 -0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 1.2336 -0.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2907 -1.8542 1.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 22 1 0 0 0 0 3 6 1 0 0 0 0 3 13 1 0 0 0 0 3 31 1 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 17 2 0 0 0 0 10 18 1 0 0 0 0 11 15 1 0 0 0 0 11 33 1 0 0 0 0 12 16 2 0 0 0 0 12 34 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 20 1 0 0 0 0 17 37 1 0 0 0 0 18 21 2 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 22 2 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 M END > 59906685 > 0.8 > 5 251 117 308 69 151 337 346 332 116 106 135 113 94 226 83 197 112 287 243 311 52 345 265 78 115 365 223 75 132 338 215 22 267 59 47 54 349 351 209 10 182 279 242 227 67 325 206 288 176 292 312 324 247 204 249 341 163 269 305 237 333 210 200 241 284 39 118 246 63 352 161 371 177 225 21 301 344 335 307 80 319 244 350 185 154 326 12 252 136 156 91 17 183 245 310 328 191 93 224 110 28 144 296 282 159 255 354 329 23 213 8 40 150 313 11 286 293 58 14 290 85 125 36 366 298 202 214 233 303 98 254 317 130 323 29 369 153 128 262 44 291 368 66 24 266 4 322 9 327 320 119 31 289 124 330 187 102 15 101 109 70 299 208 160 321 51 30 140 146 57 314 88 142 193 120 79 363 258 164 111 92 32 238 353 76 304 104 123 230 74 172 294 250 48 295 278 45 211 231 168 73 261 126 50 1 137 16 235 220 318 257 222 84 195 152 27 158 357 178 316 134 277 90 216 229 49 2 217 370 340 364 361 18 72 60 184 239 358 96 71 300 13 167 339 173 19 372 194 103 240 268 89 108 43 274 97 309 343 199 139 190 148 280 218 189 171 6 270 64 272 180 362 205 276 38 188 162 302 348 359 181 138 127 26 145 61 25 285 114 82 275 273 315 62 34 175 297 7 121 356 253 95 170 336 367 155 263 100 264 360 157 342 147 334 3 232 169 260 55 81 212 234 41 35 355 37 256 107 259 77 174 165 68 42 201 221 281 228 196 141 248 149 143 53 131 20 65 129 56 105 192 283 198 179 33 306 99 203 122 87 271 347 86 133 331 219 46 236 166 207 186 > 32 1 -0.38 10 -0.14 11 -0.15 12 -0.15 13 0.5 14 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.14 2 -0.19 20 -0.15 21 -0.15 22 0.19 3 -0.73 31 0.37 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.73 42 0.15 43 0.15 5 0.14 6 0.3 7 -0.14 8 0.14 9 0.3 > 8 > 5 1 1 acceptor 1 3 donor 1 4 donor 6 10 17 18 20 21 22 rings 6 7 11 12 14 15 16 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 03921A7D00000005 > 45.2372 > 25.413 > 10483366 6 18339903993138680527 11014199 57 17907579482028959462 11370993 70 18195242213585324253 12553582 1 18195806495110216518 12633257 1 18060153053995833033 138480 1 16608852337357429885 14081887 123 18126268969007236488 14251751 93 18336546006242101664 14251757 5 18267325238583041694 14647877 51 17765437548126982062 15006816 218 17979075977217724069 16719943 64 18337387136847797895 16728300 4 17896591804703083219 20261772 1 18411149025691330456 20291156 8 18193840580977651952 20621476 13 17689432685532027645 20775438 99 16545193388959507847 21344244 246 18049990105565935869 23728640 28 18411983559364293355 238918 7 18129945572650289150 3027735 51 18340474566221468253 338550 245 18263651658808546390 532947 4 17617657653240344349 602551 16 18342457024346283016 6438718 38 17988926694868884526 7097593 13 17690850381438407567 > 439.36 8.75 5.42 1.03 11.28 1.2 0.02 -0.98 -1.9 -5.42 0.85 -0.2 0.19 -0.46 > 900.753 > 257.2 > 2 5 10 $$$$