71060621 -OEChem-04242418513D 84 88 0 1 0 0 0 0 0999 V2000 -7.2118 -2.5622 -3.3175 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1296 1.5777 1.7907 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5644 -1.5566 1.9541 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3429 -2.9519 -1.1485 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4528 1.8862 1.8057 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3189 -0.7036 -0.0192 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8453 -1.9436 0.8720 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8801 1.0188 -0.9638 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6334 -5.0333 -0.0738 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5885 0.3010 0.2727 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0827 -0.0081 0.6210 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4025 0.9941 -1.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7074 -0.9573 0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6083 1.3312 1.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2532 1.3099 1.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9284 1.1895 -1.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1555 -0.1189 -1.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -0.6927 -0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5763 2.9693 2.7575 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7245 -1.0652 0.8338 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1249 -0.8232 0.3302 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9285 -2.0847 -0.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6883 0.0674 -1.3181 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3684 2.5151 3.9766 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2194 4.1854 2.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6784 0.5249 0.8158 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7019 -2.7164 -1.4995 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4617 -0.5641 -2.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8756 0.9727 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4685 -1.9560 -2.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0585 0.4802 2.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4096 -2.9401 0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9728 2.1623 -0.7864 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0636 0.2908 -0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1356 -4.0362 0.8832 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2399 2.1668 -1.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1016 3.2389 -1.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1744 -4.7414 1.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3382 -3.4583 1.6352 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6812 3.1982 -2.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5293 4.2776 -1.8804 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7998 4.2556 -2.4525 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0825 -0.6786 1.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9003 1.9709 -1.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8580 0.3853 -1.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7379 -1.3582 1.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0731 -1.7451 -0.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9007 2.0411 0.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4438 1.1845 1.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4799 1.9413 -0.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8530 1.5790 -2.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5299 -0.8509 -2.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8769 0.0990 -1.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5679 3.2467 3.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1886 -0.9095 -0.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3407 -2.6905 0.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6975 1.1511 -1.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4183 2.3136 3.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9398 1.6021 4.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3516 3.2887 4.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2542 3.9906 1.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6627 4.4873 1.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2305 5.0341 2.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8893 1.2796 0.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7085 -3.8000 -1.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0551 0.0271 -2.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8831 -2.0459 1.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2131 0.1828 2.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3667 1.4784 2.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9003 -0.1887 2.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4122 -0.6400 0.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8181 0.7537 -1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1071 3.2743 -0.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2744 -5.0902 1.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8448 -4.0771 2.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6483 -5.6098 2.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0251 -2.9432 0.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0284 -2.7299 2.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9031 -4.2445 2.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6700 3.1819 -2.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2595 -4.5911 -0.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8578 -5.4225 -0.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8614 5.1104 -2.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1115 5.0729 -3.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 15 2 0 0 0 0 3 20 2 0 0 0 0 4 32 2 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 19 1 0 0 0 0 6 13 1 0 0 0 0 6 17 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 32 1 0 0 0 0 7 67 1 0 0 0 0 8 34 1 0 0 0 0 8 36 1 0 0 0 0 8 72 1 0 0 0 0 9 35 1 0 0 0 0 9 81 1 0 0 0 0 9 82 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 11 14 1 0 0 0 0 11 18 1 0 0 0 0 11 43 1 0 0 0 0 12 16 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 19 54 1 0 0 0 0 20 21 1 0 0 0 0 21 26 1 0 0 0 0 21 55 1 0 0 0 0 22 27 1 0 0 0 0 22 56 1 0 0 0 0 23 28 2 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 29 1 0 0 0 0 26 31 1 0 0 0 0 26 64 1 0 0 0 0 27 30 2 0 0 0 0 27 65 1 0 0 0 0 28 30 1 0 0 0 0 28 66 1 0 0 0 0 29 33 1 0 0 0 0 29 34 2 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 32 35 1 0 0 0 0 33 36 1 0 0 0 0 33 37 2 0 0 0 0 34 71 1 0 0 0 0 35 38 1 0 0 0 0 35 39 1 0 0 0 0 36 40 2 0 0 0 0 37 41 1 0 0 0 0 37 73 1 0 0 0 0 38 74 1 0 0 0 0 38 75 1 0 0 0 0 38 76 1 0 0 0 0 39 77 1 0 0 0 0 39 78 1 0 0 0 0 39 79 1 0 0 0 0 40 42 1 0 0 0 0 40 80 1 0 0 0 0 41 42 2 0 0 0 0 41 83 1 0 0 0 0 42 84 1 0 0 0 0 M END > 71060621 > 1.4 > 1 378 357 233 8 186 311 104 60 325 340 258 154 184 304 376 348 185 295 298 193 182 365 407 149 264 270 283 345 126 142 215 192 194 61 223 196 287 141 398 321 364 198 392 178 411 390 397 387 382 45 417 351 15 240 158 94 138 252 292 404 131 268 81 114 403 63 132 229 106 402 285 163 22 17 383 356 327 312 111 294 377 267 247 190 275 332 330 246 372 406 400 369 280 379 241 140 362 71 130 170 341 249 151 181 16 244 291 300 29 51 276 261 124 108 100 191 66 260 349 180 200 87 396 281 148 168 302 273 358 216 219 46 405 368 32 418 359 328 414 27 239 256 214 162 326 367 371 109 231 354 34 161 329 389 21 259 308 189 333 169 2 226 188 217 112 68 47 374 375 395 225 11 80 289 235 251 153 84 42 101 416 91 391 248 353 343 119 187 361 381 306 315 127 318 78 344 373 254 172 89 410 6 334 50 195 177 110 234 210 296 179 150 220 380 228 137 203 388 224 147 145 24 121 96 336 44 123 13 415 92 173 360 266 99 38 237 293 394 320 305 37 386 176 401 90 69 86 337 313 157 144 284 171 156 48 384 35 419 279 413 323 243 33 129 160 88 175 25 64 297 10 265 272 355 183 165 310 202 290 72 31 338 134 98 125 409 316 262 41 212 118 201 174 83 211 70 102 54 412 393 146 286 116 43 209 164 221 97 143 105 245 95 117 62 79 5 366 199 107 103 208 299 230 314 12 257 167 4 74 135 218 263 324 253 277 242 271 370 274 166 205 120 159 52 206 346 49 26 339 213 152 139 342 77 82 76 115 363 23 20 307 85 282 40 36 352 322 67 19 288 9 65 136 238 55 57 39 250 128 319 18 58 122 56 30 232 59 331 113 350 278 335 399 7 227 309 303 236 73 3 197 53 347 301 93 269 133 28 317 155 408 255 75 14 204 207 385 222 > 47 1 -0.19 10 0.06 11 0.14 13 0.3 14 0.3 15 0.57 17 0.3 18 -0.14 19 0.3 2 -0.57 20 0.57 21 0.36 22 -0.15 23 -0.15 26 0.18 27 -0.15 28 -0.15 29 -0.18 3 -0.57 30 0.19 32 0.57 34 -0.3 35 0.33 36 -0.15 37 -0.15 4 -0.57 40 -0.15 41 -0.15 42 -0.15 5 -0.66 56 0.15 57 0.15 6 -0.66 65 0.15 66 0.15 67 0.37 7 -0.73 71 0.15 72 0.27 73 0.15 8 0.03 80 0.15 81 0.36 82 0.36 83 0.15 84 0.15 9 -0.99 > 10.6 > 16 1 2 acceptor 1 3 acceptor 1 31 hydrophobe 1 4 acceptor 1 7 donor 1 8 cation 1 8 donor 1 9 cation 1 9 donor 3 19 24 25 hydrophobe 3 35 38 39 hydrophobe 5 5 10 11 14 15 rings 5 8 29 33 34 36 rings 6 18 22 23 27 28 30 rings 6 33 36 37 40 41 42 rings 6 6 10 12 13 16 17 rings > 42 > 1 > 3 > 0 > 0 > 0 > 1 > 2 > 043C4C8D00000001 > 101.5112 > 81.294 > 10622 236 18270951354849008611 11331351 85 17694792818309440442 12788726 201 17988641926232960903 13540713 5 18271533000604710985 13782708 43 15554175873411305957 15021287 119 18119257159691178907 15082195 135 18336540611826565602 15131766 46 18336561494364689377 15250474 111 18272083838835435523 15444296 8 17759519972340313734 15705408 1 18189630345667224974 16991971 28 17272850068837205023 17809404 112 15863788417633524969 21033648 29 15285911546030361108 23522609 53 18200613444547355809 249057 25 18412544310384415728 255183 451 18267015064873164942 6058803 2 18342466893738232305 6086070 43 17607220105158329990 6371009 1 18335697299694318872 6700243 42 16630259081605696069 > 814.55 17.19 6.28 3.14 10.61 2.46 1.01 1.93 -9.25 -10.01 0.37 4.61 -1.93 -11.03 > 1752.128 > 452.3 > 2 5 10 $$$$