26818 -OEChem-05032423023D 87 90 0 1 0 0 0 0 0999 V2000 0.8734 -1.6987 3.9126 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5849 -1.2154 1.3370 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4343 -4.8050 -4.0700 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5445 4.4761 -3.2412 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3756 -3.6015 -2.3924 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9495 3.3635 -1.3054 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4952 -1.2997 -0.8782 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1246 1.0962 -1.4491 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7458 -2.5984 2.8345 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1555 0.6012 0.9713 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8501 -2.1049 2.0558 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8624 -2.7232 0.6658 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2522 -1.2543 -1.4538 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5964 -2.4175 -0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2315 1.0317 -1.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8706 -0.1503 -2.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2665 2.0347 0.9225 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4416 2.2506 -0.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8413 2.5772 -0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5497 -2.3602 -1.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7884 2.1623 -1.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4002 -3.0962 -0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2702 2.9336 -0.5401 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5655 -0.6272 2.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7297 2.2161 1.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8358 -2.7102 -1.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2257 2.5035 -1.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4434 -0.3186 2.7351 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3724 1.0499 1.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5103 0.3133 1.3957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0693 -4.3591 0.5252 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8899 -1.5935 3.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1452 4.2314 0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3617 -0.0207 1.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9533 -3.5906 -2.6648 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3001 3.5906 1.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7105 3.3215 -2.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7884 0.7398 1.7082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 0.9790 3.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6117 0.7759 2.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6310 0.5728 0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3804 -3.9662 -3.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1768 3.6906 -2.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7744 -2.3352 2.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7278 -2.3685 0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9821 -3.8106 0.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1750 -0.5143 -3.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7491 0.2081 -2.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6454 2.4450 1.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9813 3.6647 -0.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5018 2.1768 -1.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2312 -0.6240 -1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7917 0.4047 -1.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3226 -3.2259 -0.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4296 -1.8014 -1.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4593 3.0561 -0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 1.5890 -0.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6197 -3.5753 3.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2824 0.0933 0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9687 1.1957 1.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9580 -0.1389 0.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4338 -4.1597 1.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9600 -4.8903 0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5294 -5.0402 -0.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5695 4.1581 0.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0948 4.5715 0.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2082 5.0027 -0.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3863 -4.5171 -2.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5309 -3.0597 -3.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3525 3.5802 1.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2362 4.1068 0.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7501 4.1743 2.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5512 2.7471 -3.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1321 4.2504 -2.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8522 -0.1717 2.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2224 1.5357 2.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7824 0.9970 2.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3453 1.8222 2.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6739 1.1385 4.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2166 -0.0678 2.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2767 1.4765 1.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2002 1.2866 3.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2558 -0.2466 -0.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6680 0.3460 0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6301 1.4875 -0.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3557 -5.0639 -4.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4905 4.7308 -3.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 2 0 0 0 0 2 34 2 0 0 0 0 3 42 1 0 0 0 0 3 86 1 0 0 0 0 4 43 1 0 0 0 0 4 87 1 0 0 0 0 5 42 2 0 0 0 0 6 43 2 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 52 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 53 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 58 1 0 0 0 0 10 17 1 0 0 0 0 10 34 1 0 0 0 0 10 59 1 0 0 0 0 11 12 1 0 0 0 0 11 24 1 0 0 0 0 11 44 1 0 0 0 0 12 14 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 16 1 0 0 0 0 13 20 2 0 0 0 0 14 22 2 0 0 0 0 15 16 1 0 0 0 0 15 21 2 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 19 1 0 0 0 0 17 25 1 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 18 23 2 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 22 1 0 0 0 0 20 26 1 0 0 0 0 21 23 1 0 0 0 0 21 27 1 0 0 0 0 22 31 1 0 0 0 0 23 33 1 0 0 0 0 24 28 2 0 0 0 0 24 30 1 0 0 0 0 25 29 2 0 0 0 0 25 36 1 0 0 0 0 26 35 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 37 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 32 1 0 0 0 0 28 39 1 0 0 0 0 29 34 1 0 0 0 0 29 38 1 0 0 0 0 30 40 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 35 42 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 37 43 1 0 0 0 0 37 73 1 0 0 0 0 37 74 1 0 0 0 0 38 41 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 80 1 0 0 0 0 40 81 1 0 0 0 0 40 82 1 0 0 0 0 41 83 1 0 0 0 0 41 84 1 0 0 0 0 41 85 1 0 0 0 0 M END > 26818 > 1.4 > 5 246 150 325 214 350 376 196 282 30 269 216 136 133 319 109 26 288 71 230 329 261 341 61 265 131 209 332 328 303 358 188 23 297 100 315 197 275 156 118 388 217 192 37 227 53 235 140 333 202 87 347 78 193 245 33 234 362 157 185 102 395 281 211 124 301 317 349 203 316 176 122 239 207 293 306 34 304 274 66 105 49 204 390 312 264 320 374 106 296 120 48 345 294 153 335 107 35 363 222 373 184 244 163 308 371 50 382 343 372 247 241 360 128 208 171 351 138 378 134 298 57 110 123 220 83 149 295 144 158 46 302 225 206 9 283 346 313 25 200 143 82 224 168 64 112 72 14 352 291 375 180 117 67 226 366 7 179 13 70 151 238 108 252 119 129 364 353 342 242 229 27 92 147 98 249 383 272 161 1 84 195 85 233 327 368 393 86 262 74 205 280 289 338 8 309 199 181 94 396 278 114 223 127 379 6 47 159 251 190 311 231 152 254 331 389 4 75 55 56 121 263 256 80 99 20 69 271 318 52 89 394 65 221 284 260 194 292 361 337 160 240 95 167 24 285 68 104 3 166 40 187 162 253 97 191 21 115 175 359 307 19 32 276 169 257 54 88 172 142 39 339 215 290 266 355 111 2 113 277 321 365 326 354 243 255 369 18 232 268 385 43 178 93 391 125 314 380 270 101 300 116 377 357 273 132 182 189 146 198 51 248 164 10 287 279 126 324 267 81 148 91 381 59 258 213 237 103 76 165 135 60 137 305 310 173 218 139 286 212 367 12 41 228 356 210 63 58 219 11 174 145 177 130 154 31 340 299 387 183 155 42 15 392 344 17 330 236 336 170 73 22 90 370 201 44 62 250 186 45 28 96 36 259 348 322 38 323 29 16 386 384 79 334 141 77 > 47 1 -0.57 10 -0.73 11 0.44 12 0.18 13 -0.33 14 -0.33 15 -0.33 16 0.36 17 0.44 18 -0.33 19 0.18 2 -0.57 20 -0.18 21 -0.18 22 -0.18 23 -0.18 24 -0.28 25 -0.28 26 0.18 27 0.18 28 -0.12 29 -0.12 3 -0.65 30 0.14 31 0.18 32 0.62 33 0.18 34 0.62 35 0.06 36 0.14 37 0.06 38 0.14 39 0.14 4 -0.65 42 0.66 43 0.66 5 -0.57 52 0.27 53 0.27 58 0.37 59 0.37 6 -0.57 7 0.03 8 0.03 86 0.5 87 0.5 9 -0.73 > 14.8 > 20 1 1 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 40 hydrophobe 1 41 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 1 8 cation 1 8 donor 1 9 donor 3 3 5 42 anion 3 4 6 43 anion 5 10 17 25 29 34 rings 5 7 13 14 20 22 rings 5 8 15 18 21 23 rings 5 9 11 24 28 32 rings > 43 > 0 > 2 > 0 > 0 > 0 > 1 > 4 > 000068C200000005 > 32.1966 > 101.616 > 10032420 55 17170708534591577956 12128747 34 16981801278742084097 12156800 1 17701261575447904928 12788726 201 17909261721944617862 14028597 1 17905033004418996718 14705955 166 17552351073387353601 19315092 285 15648181742864754592 1979834 28 17912939279555680223 23559900 14 18051430473897750189 44426695 316 17274280421559213603 469060 322 17247465510220228584 563151 248 18336265764844820472 59444896 2 18264765630942082364 > 829.78 12.03 6.81 4.14 18.43 1.3 0.01 -6.19 7.86 -2.41 -7.15 -2.82 2.18 -6.65 > 1759.112 > 468.4 > 2 5 10 $$$$