70010824 -OEChem-04192401333D 69 70 0 1 0 0 0 0 0999 V2000 7.6208 -3.1572 -0.4372 F 0 0 0 0 0 0 0 0 0 0 0 0 9.1327 -1.5992 -0.5586 F 0 0 0 0 0 0 0 0 0 0 0 0 7.6250 -1.7825 -2.1147 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3593 2.3685 2.2404 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0203 2.4736 1.2184 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7467 -0.7646 -0.4909 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1972 0.4762 -0.7500 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7523 1.1411 0.5200 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0397 3.9435 0.7142 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5105 0.1755 1.6172 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8421 1.5209 -2.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5020 1.6953 -1.1934 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5648 2.1801 -0.0556 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6787 0.5025 -2.5335 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8239 1.0277 -3.6942 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2363 2.8597 -3.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2329 0.8059 0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3570 2.8061 1.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2669 -0.2835 0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4832 1.3737 1.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0807 0.1030 1.6806 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2325 -0.4279 -0.6785 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2598 -1.1476 1.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1912 -1.4364 -0.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2185 -2.1560 1.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1841 -2.3006 0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2082 -3.3794 0.6205 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2412 -0.2711 0.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7526 -4.6792 -0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7185 -0.1505 0.6195 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5398 -1.0230 -0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2843 0.8352 1.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9269 -0.9101 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6714 0.9480 1.5235 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4927 0.0756 0.8091 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8054 -1.8434 -0.7621 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2640 2.4661 -1.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8972 2.9699 -0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2672 0.3061 -3.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1516 0.8708 -1.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0078 -0.4592 -2.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3677 1.0585 -4.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7194 1.6581 -3.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1402 -0.0070 -3.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4015 3.1894 -2.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8462 2.7749 -4.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9934 3.6517 -3.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6316 0.0293 -1.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7706 1.7312 -0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8149 0.9075 1.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1450 0.2047 0.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9925 4.3247 -0.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6004 4.4589 1.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7833 0.0114 2.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7331 -0.7766 1.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2484 0.2396 -1.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5126 -1.0509 2.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9371 -1.5396 -1.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2009 -2.8244 2.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9846 0.5235 2.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4450 -3.5694 1.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1485 -3.0491 0.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5509 -4.5331 -1.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5291 -5.4444 0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8381 -5.0603 0.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1087 -1.7978 -0.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6822 1.5542 1.9758 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1123 1.7199 2.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5705 0.1816 0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 2 36 1 0 0 0 0 3 36 1 0 0 0 0 4 18 2 0 0 0 0 5 20 2 0 0 0 0 6 28 2 0 0 0 0 7 12 1 0 0 0 0 7 17 1 0 0 0 0 7 48 1 0 0 0 0 8 13 1 0 0 0 0 8 20 1 0 0 0 0 8 51 1 0 0 0 0 9 18 1 0 0 0 0 9 52 1 0 0 0 0 9 53 1 0 0 0 0 10 21 1 0 0 0 0 10 28 1 0 0 0 0 10 60 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 13 18 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 19 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 24 1 0 0 0 0 22 56 1 0 0 0 0 23 25 2 0 0 0 0 23 57 1 0 0 0 0 24 26 2 0 0 0 0 24 58 1 0 0 0 0 25 26 1 0 0 0 0 25 59 1 0 0 0 0 26 27 1 0 0 0 0 27 29 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 30 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 31 66 1 0 0 0 0 32 34 2 0 0 0 0 32 67 1 0 0 0 0 33 35 2 0 0 0 0 33 36 1 0 0 0 0 34 35 1 0 0 0 0 34 68 1 0 0 0 0 35 69 1 0 0 0 0 M END > 70010824 > 1.2 > 1 294 212 290 109 367 221 279 53 168 134 63 175 147 66 219 144 283 123 310 23 129 373 328 211 190 353 88 266 101 376 225 286 99 338 196 394 103 234 238 281 174 121 260 10 226 319 371 381 216 112 198 276 106 392 343 317 158 270 206 51 104 111 52 33 223 164 222 365 120 102 201 306 30 231 363 209 302 292 93 84 115 193 312 383 143 342 79 188 118 300 34 131 192 155 218 357 282 228 136 191 73 11 301 202 245 83 130 334 368 278 41 264 298 181 167 244 9 108 314 35 311 236 178 105 288 289 197 232 379 332 19 92 77 387 38 235 150 55 309 179 370 293 337 72 349 380 100 81 269 162 341 135 354 268 186 113 153 214 369 90 97 163 114 377 321 124 399 237 205 122 304 37 140 275 261 207 200 142 127 59 329 384 119 17 258 372 172 284 91 43 359 154 56 326 247 336 215 161 85 400 64 327 138 297 251 173 159 42 262 183 132 125 152 40 395 347 257 318 176 315 31 116 26 350 398 166 265 139 339 248 177 87 195 39 126 7 397 267 54 391 362 263 128 233 242 335 344 389 259 208 360 94 271 48 74 44 239 60 68 295 382 287 184 277 95 62 137 14 385 230 15 291 229 213 352 133 199 364 325 146 180 320 249 80 151 20 170 224 89 243 49 241 36 57 21 157 280 210 220 374 323 65 171 18 333 70 254 149 378 24 148 346 185 67 375 390 58 253 355 366 32 358 361 322 203 272 160 61 169 3 274 348 388 25 273 165 46 331 117 187 8 285 50 5 217 204 351 182 303 76 4 240 345 47 246 28 69 189 255 393 29 107 396 22 340 356 75 324 256 12 308 98 227 16 316 156 96 71 194 6 296 110 82 141 145 27 45 252 330 386 86 2 307 78 250 313 299 13 305 > 44 1 -0.34 10 -0.73 12 0.27 13 0.36 17 0.41 18 0.57 19 -0.14 2 -0.34 20 0.57 21 0.36 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.14 27 0.14 28 0.54 3 -0.34 30 0.09 31 -0.15 32 -0.15 33 -0.14 34 -0.15 35 -0.15 36 1.16 4 -0.57 48 0.36 5 -0.57 51 0.37 52 0.37 53 0.37 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.37 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.9 8 -0.73 9 -0.8 > 14 > 12 1 10 donor 1 29 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 1 8 donor 1 9 donor 4 11 14 15 16 hydrophobe 6 19 22 23 24 25 26 rings 6 30 31 32 33 34 35 rings > 36 > 0 > 2 > 0 > 0 > 0 > 1 > 12 > 042C47C800000001 > 95.6578 > 60.899 > 10258705 36 18272097076014884638 11387372 6 18060413647068430207 11497681 19 18334011679237952962 12013929 27 18335143038728925486 12082328 90 18270117904029407148 12107183 9 14692563355732917552 131258 43 18042134309275113021 13673619 4 18334572473339155913 13782708 43 18261383464355404769 14068700 675 18260267490846249345 14400156 162 17775291538806758027 14444916 359 15769785658422162348 150020 25 18335976515095757872 15198563 99 17313374626703766821 15392192 29 17676497155582542259 15461852 350 17313379003581382784 16993089 31 18413388718050269630 16994733 274 9295020055023399455 19246450 95 15626234468424170041 21223535 225 11095877142616725802 21362857 166 17604141546449114074 23522609 53 15983975020280525400 23523788 1 17345775061289854111 249057 25 15141228885838481816 2747138 104 18343579663650235960 335507 130 17847053399293905856 393628 179 9223240620190258811 4353968 344 16516512319073919810 497634 4 18261951838937475369 5372103 7 11242239763110316923 54039377 194 17703793592345620110 563151 248 16271923848161000439 58083652 198 15554149411917270760 6058803 2 15794793903929487809 636775 8 18412832382531197542 9896288 288 17916874487305898257 999808 66 17917710184271334992 > 681.51 26.85 4.08 2.57 26.01 1.06 1.94 35.04 1.15 -7.62 0.63 -0.24 -2.05 3.16 > 1418.331 > 387.8 > 2 5 10 $$$$