10277448 -OEChem-03292411523D 76 79 0 1 0 0 0 0 0999 V2000 9.3291 1.6769 -0.8146 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0597 -0.1324 1.5714 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8509 1.8374 -0.2237 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9255 -0.2169 -0.5425 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.6588 -1.2757 -0.4158 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7177 -1.2373 1.1328 N 0 0 1 0 0 0 0 0 0 0 0 0 4.5908 0.9492 0.1785 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1684 0.5848 -1.2933 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7182 0.0958 1.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6348 0.6627 -1.4788 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2145 0.1469 0.8474 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4851 -0.1824 -0.7935 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0425 0.6616 0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3877 2.4495 0.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6731 -0.7971 -1.7536 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2279 -1.4380 -0.2636 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2540 -2.7707 -0.8963 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0233 1.3105 -0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4105 -0.2545 1.4168 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8885 -0.5834 0.1046 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4043 -4.0111 -0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0462 -2.7724 -2.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4489 -0.6343 0.5202 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3719 1.0434 -0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7590 -0.5217 1.6522 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2678 0.9002 -0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7398 0.1272 0.9022 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1363 -1.2267 0.7152 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7523 1.1332 -0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6454 0.1311 0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3130 -2.6264 1.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2472 2.3756 -0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0252 0.3738 0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6210 2.6112 -0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5096 1.6101 -0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6105 1.3192 -1.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9779 -0.9694 1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8626 0.4153 2.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2963 1.7008 -1.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4002 0.3709 -2.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8264 1.1460 1.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7265 -0.5487 1.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2788 -0.0954 -1.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0404 0.7229 -0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9102 3.0847 -0.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7466 2.7262 1.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3325 2.7360 0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7653 -0.8379 -1.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3123 -1.0159 -2.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3294 -1.6055 -1.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0502 -1.5134 0.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3320 -2.8651 -0.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7521 2.0191 -1.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7235 -0.7874 2.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0833 -1.5828 -1.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0395 -1.0846 -0.8614 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0345 -4.9262 -0.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2581 -4.0292 0.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4810 -4.0368 -0.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0064 -2.6779 -2.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4078 -3.7160 -2.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6115 -1.9759 -2.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0473 -1.2311 2.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8891 1.4844 0.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7896 1.3022 -0.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7888 -0.0840 1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2965 -1.9153 -0.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7451 -1.5763 1.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9863 -3.0961 2.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3210 -3.2304 0.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3131 -2.6800 1.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5630 3.1662 -0.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8981 2.2748 -1.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7195 -0.4106 0.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9917 3.5778 -0.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3161 1.0376 0.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 73 1 0 0 0 0 2 23 2 0 0 0 0 3 35 1 0 0 0 0 3 76 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 16 1 0 0 0 0 5 23 1 0 0 0 0 5 55 1 0 0 0 0 6 20 1 0 0 0 0 6 28 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 8 36 1 0 0 0 0 9 11 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 16 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 16 51 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 17 52 1 0 0 0 0 18 24 1 0 0 0 0 18 53 1 0 0 0 0 19 25 2 0 0 0 0 19 54 1 0 0 0 0 20 23 1 0 0 0 0 20 26 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 24 27 2 0 0 0 0 25 27 1 0 0 0 0 25 63 1 0 0 0 0 26 29 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 66 1 0 0 0 0 28 30 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 29 30 2 0 0 0 0 29 32 1 0 0 0 0 30 33 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 32 34 2 0 0 0 0 32 72 1 0 0 0 0 33 35 2 0 0 0 0 33 74 1 0 0 0 0 34 35 1 0 0 0 0 34 75 1 0 0 0 0 M END > 10277448 > 1 > 1 47 291 253 405 286 378 12 276 166 230 82 79 172 11 203 192 58 191 99 137 403 364 152 330 54 282 411 167 395 9 377 383 93 208 369 162 229 147 328 173 297 348 246 380 193 393 110 382 310 249 266 347 283 252 23 381 389 298 202 342 294 128 210 51 306 50 277 285 119 170 133 227 293 149 31 263 204 95 176 56 339 207 225 363 67 322 267 240 388 245 174 139 123 321 70 353 42 394 370 117 6 199 295 215 228 417 271 211 313 408 148 24 188 415 327 360 280 250 175 131 308 311 200 387 355 268 396 324 316 407 72 15 334 331 292 5 234 416 400 236 178 345 354 337 288 344 36 241 32 190 141 35 81 379 375 242 386 129 232 289 397 401 235 341 218 73 92 357 104 350 65 115 194 358 52 150 156 356 10 413 254 260 406 75 390 332 272 257 39 185 305 41 91 105 66 404 256 223 206 114 118 8 269 87 336 309 112 151 287 338 226 198 28 299 181 14 196 243 121 361 53 343 189 392 13 402 96 157 164 182 111 127 90 100 130 142 290 349 84 213 83 367 368 98 222 21 155 18 262 76 205 410 220 412 135 102 300 136 284 216 320 247 329 315 88 161 224 314 25 366 274 384 270 138 273 107 97 134 352 187 7 238 71 109 68 307 214 351 373 362 414 302 304 37 106 371 244 62 296 89 63 184 55 177 231 179 59 301 409 101 183 143 281 248 180 34 186 197 221 201 86 233 154 169 217 255 77 159 69 376 38 160 61 385 340 2 22 237 78 374 275 326 359 259 108 17 33 125 265 40 318 85 46 116 163 19 120 57 144 317 29 312 372 124 165 4 103 212 303 43 209 239 278 398 132 94 26 145 219 346 20 158 153 27 323 325 80 333 48 279 64 399 168 319 49 335 171 16 258 113 251 44 365 122 264 261 391 60 30 74 146 126 3 195 140 45 > 38 1 -0.53 10 0.27 11 0.27 12 0.27 13 -0.14 16 0.3 18 -0.15 19 -0.15 2 -0.57 20 0.33 23 0.57 24 0.08 25 -0.15 26 0.14 27 -0.15 28 0.41 29 -0.14 3 -0.53 30 -0.14 31 0.27 32 -0.15 33 -0.15 34 -0.15 35 0.08 4 -0.81 5 -0.73 53 0.15 54 0.15 55 0.37 6 -0.81 63 0.15 66 0.15 7 0.14 72 0.15 73 0.45 74 0.15 75 0.15 76 0.45 > 9 > 11 1 1 donor 1 2 acceptor 1 3 donor 1 4 cation 1 5 donor 1 6 cation 3 17 21 22 hydrophobe 6 13 18 19 24 25 27 rings 6 29 30 32 33 34 35 rings 6 4 7 8 9 10 11 rings 6 6 20 26 28 29 30 rings > 35 > 3 > 1 > 0 > 0 > 0 > 1 > 16 > 009CD24800000001 > 100.6546 > 55.842 > 10 15 18334576849546469628 10076449 9 8574711317001323071 10190108 129 16805317769977366776 10299344 5 17313101964952376520 11146851 88 18272933838274376209 11181472 205 18333736784836740396 11409948 35 18059581219026551814 11621639 307 17621313976333428828 12013929 2 18334858286670217530 12144603 126 17603873329967237684 12838862 33 17632850928599042042 13150687 139 16630812105878504502 13673619 4 13117996717249733670 13811026 1 18341897367983853231 14117953 113 18131071541313700164 14118638 360 16988291884879777696 14150023 24 18413665812192571174 15064986 96 18338514136852733890 15142383 8 18410573999054607664 15183329 4 14261351349639555061 15289351 153 17917150494994735154 15461852 350 18130502028786881335 15840311 113 18040719169723405356 15890870 6 18413107260100459885 16758388 162 18261944185801522648 16989713 51 17844803892777025079 1754911 235 14476962280963665233 19302320 297 18259991487162411429 19841028 212 10015323316097796516 20105231 36 13262395545134668080 20554085 129 17917701388437360746 20567600 254 17989770003086796847 21033648 29 18270387403719678481 21150785 3 12751237012680597792 21267235 1 10737286848640413119 21362857 166 8502105106123541296 21403212 168 18412822474041723594 21859007 373 18410008810764128308 24893992 56 18201715198068692003 249057 3 18130226060253798960 3411729 13 18335981974015658627 3552219 110 12757152351137401118 397638 26 18410007753996120339 4173938 306 17632568362721685280 4366758 6 17418091023153657982 45266715 3 17131839742267660558 5219985 9 10737286839887071655 54039377 194 9079113371497153369 5470011 282 11455888070700206216 636775 8 12607395616919416013 99344 41 18334575741651090571 > 687.73 30.6 2.96 1.49 3.79 2.06 -0.26 -22.49 4.41 3.53 -0.79 -1.6 0.72 1.18 > 1454.319 > 384.8 > 2 5 10 $$$$