11545443 -OEChem-10221904093D 52 54 0 1 0 0 0 0 0999 V2000 2.9550 -1.2310 -0.0218 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7785 2.4280 0.2449 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3945 1.8059 1.3264 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5483 -0.5237 -0.0147 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8568 -3.6109 -1.0471 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2653 -2.7200 -0.8592 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0157 0.0620 0.1125 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8646 -0.5154 1.1513 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1442 1.6833 -1.4710 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5381 0.7163 0.3891 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2705 1.9418 -1.2290 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2184 1.1192 0.6051 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7226 1.0130 0.3463 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4457 0.0882 -0.2258 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2024 -0.4361 0.4453 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3244 -1.3566 -0.4078 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7137 -2.8224 -0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0269 0.7943 -0.4733 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4358 -0.7093 1.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1337 0.4220 0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3142 1.0328 -0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9426 0.7058 0.7929 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0933 -0.8255 0.6589 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7825 1.3142 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0619 2.2066 -1.7814 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1894 -1.3028 -0.7963 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3268 -1.2799 1.4492 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0165 0.9904 1.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9863 1.4387 -0.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4927 0.3225 -1.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1917 -0.7523 1.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4083 -1.1027 -1.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7482 -3.0012 -0.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5840 -3.1444 0.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9451 2.5509 -0.7052 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0594 2.7153 1.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5660 -0.2481 -0.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9988 -1.3864 1.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8191 0.9539 1.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8703 1.1929 0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1191 -4.5389 -0.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2292 -1.3182 1.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9562 1.1981 -1.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7517 2.3917 0.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5048 0.0699 1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0643 2.9389 -2.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3053 -1.0052 -1.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0758 -0.8848 -1.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2464 -0.8645 1.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2603 -0.9544 2.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4172 -2.3710 1.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3288 -2.9617 -1.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 12 1 0 0 0 0 2 35 1 0 0 0 0 3 13 1 0 0 0 0 3 36 1 0 0 0 0 4 15 1 0 0 0 0 4 37 1 0 0 0 0 5 17 1 0 0 0 0 5 41 1 0 0 0 0 6 26 1 0 0 0 0 6 52 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 19 2 0 0 0 0 8 20 1 0 0 0 0 9 18 2 0 0 0 0 9 25 1 0 0 0 0 10 21 1 0 0 0 0 10 24 1 0 0 0 0 10 45 1 0 0 0 0 11 21 1 0 0 0 0 11 25 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 28 1 0 0 0 0 13 15 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 16 1 0 0 0 0 15 31 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 20 1 0 0 0 0 19 38 1 0 0 0 0 20 21 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 26 1 0 0 0 0 23 27 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 M END > 11545443 > 1 > 1 285 298 426 15 200 356 343 95 225 29 422 357 94 60 423 399 418 408 56 158 5 265 269 149 24 382 4 92 239 23 138 101 203 174 412 62 415 354 264 45 25 270 143 383 13 228 104 154 28 162 130 102 355 330 345 103 387 238 99 371 159 147 148 16 370 319 406 113 326 322 394 350 128 367 27 236 317 46 7 413 91 282 281 181 324 360 402 221 339 145 359 93 36 342 61 427 136 118 39 384 373 85 224 202 308 79 214 407 327 251 26 405 294 63 84 172 260 329 140 81 207 48 171 20 390 12 248 344 267 151 250 205 393 392 337 167 254 106 380 187 271 133 33 241 34 178 275 188 123 137 9 198 126 211 302 112 109 300 288 76 131 74 80 297 292 409 156 100 59 67 246 49 11 379 208 87 279 44 57 32 231 352 351 142 212 320 88 180 53 31 141 244 334 389 314 276 69 274 222 189 312 277 283 396 247 121 71 122 259 177 179 197 374 21 2 365 119 108 40 229 289 375 233 234 378 291 363 278 311 50 195 153 369 362 10 155 232 213 256 30 164 190 403 127 201 22 65 386 160 206 219 301 58 235 185 258 175 83 253 132 293 273 70 323 176 204 210 266 64 18 414 395 262 90 358 310 6 116 376 150 152 316 255 372 420 400 411 215 305 321 245 129 349 72 96 404 417 166 237 243 398 346 89 66 306 98 397 51 381 385 120 47 257 115 209 35 226 117 230 111 139 196 331 364 86 261 419 361 97 328 315 8 340 163 146 304 280 107 184 377 309 263 14 303 43 338 105 186 216 54 416 173 347 242 183 295 391 223 240 144 17 165 401 218 249 332 290 341 410 55 286 3 299 368 284 318 325 366 52 170 169 272 82 41 182 421 296 75 124 19 220 37 135 193 425 78 192 353 217 68 348 335 227 110 125 77 333 194 168 73 38 424 287 157 114 268 134 199 313 388 252 191 307 336 42 161 > 32 1 -0.56 10 -0.87 11 -0.62 12 0.28 13 0.28 14 0.54 15 0.28 16 0.28 17 0.28 18 0.11 19 0.04 2 -0.68 20 0.23 21 0.41 24 0.37 25 0.47 26 0.28 3 -0.68 35 0.4 36 0.4 37 0.4 38 0.15 4 -0.68 41 0.4 45 0.4 46 0.15 5 -0.68 52 0.4 6 -0.68 7 0.05 8 -0.57 9 -0.57 > 8.2 > 20 1 1 acceptor 1 10 cation 1 10 donor 1 2 acceptor 1 2 donor 1 27 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 3 7 8 19 cation 3 7 9 18 cation 3 9 11 25 cation 5 7 8 18 19 20 rings 6 1 12 13 14 15 16 rings 6 9 11 18 20 21 25 rings > 27 > 4 > 2 > 0 > 0 > 0 > 1 > 3 > 00B02B6300000001 > 59.4132 > 102.12 > 12236239 1 16486965177476497700 12422481 6 18131070399058063479 12596602 18 18060702788608710601 12623949 98 18270691873972527646 12730499 353 18341894087356702978 13533116 47 18202567254944634474 13782708 43 18261954037976224018 13862211 1 17603304856200466457 14461889 52 18341606070781259058 15183329 4 18413386549355918579 15880784 105 18342178856404622385 18222031 100 17167866361210729581 18335252 98 18409736170181438162 20028762 73 18334858346452256251 21197605 99 18342739666953575662 21267235 1 17967541190321035169 23402539 116 17894911811344743301 23569943 247 17898854543793716771 24771293 8 18187645851010999220 2838139 119 10881398729982042631 312425 54 18272660017630253595 3383291 50 17749680692261182763 3663271 9 17917715703873990683 3680242 22 13470405535332159134 4073 2 18336269036913243459 4340502 62 17489592268138395366 46194498 28 18260832571166623716 465052 167 18201443528180727246 5104073 3 18268142072174272512 59755656 215 17603585218443323547 7495541 125 17489304235184649121 > 495.53 17.95 2.81 1.24 15.99 1.5 -0.14 9.71 3.48 -1.45 -1.1 0.71 -0.18 1.44 > 1038.867 > 276.1 > 2 5 10 $$$$