70447042 -OEChem-05052414373D 44 44 0 0 0 0 0 0 0999 V2000 -3.0549 1.8533 0.0008 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9196 2.1266 0.8685 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0135 2.2536 -1.3974 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4663 2.4958 0.7164 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5587 -0.3479 0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3501 -0.1496 -0.7312 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8892 0.0262 -0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0271 -0.5945 -0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0644 -0.2123 0.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1779 -0.3819 -1.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3976 0.1256 -0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4925 -0.8017 -0.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6056 -0.0664 0.7324 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3997 0.1391 0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7925 -2.1620 -0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9376 0.1993 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6068 -0.2806 0.6318 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9997 -2.5817 0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9068 -1.6410 0.7031 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4197 0.2512 1.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5971 -1.3979 0.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5083 -0.7121 -1.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2815 0.9093 -1.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0262 -0.5695 -1.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8654 1.0799 -0.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1005 -1.6543 0.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1265 -0.0429 0.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0739 -1.2605 0.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9400 0.4023 1.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0284 -0.9813 -1.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1789 0.6458 -1.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3768 1.1656 -0.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5210 -0.5039 -1.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6080 -1.0927 1.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5112 0.5986 1.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0952 -2.9060 -0.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0830 -0.4779 -0.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7630 0.0489 0.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9872 1.2283 -0.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3547 0.3958 1.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2333 -3.6409 0.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8465 -1.9689 1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1277 2.9909 0.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3812 2.9058 1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 14 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 19 1 0 0 0 0 17 40 1 0 0 0 0 18 19 2 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 M END > 70447042 > 1 > 1 521 337 30 94 326 155 214 135 306 478 123 273 184 120 351 464 419 3 160 267 5 503 362 363 400 41 370 519 128 543 218 339 409 230 235 565 358 115 152 287 74 236 179 151 208 7 463 536 84 470 165 4 138 167 512 260 347 472 97 402 109 162 239 13 486 43 298 2 356 194 12 124 107 525 38 392 50 175 163 569 101 172 311 6 256 18 25 8 158 423 76 268 371 16 139 401 86 396 433 68 244 350 122 62 23 63 316 173 57 274 459 20 468 288 148 308 129 100 88 436 67 200 44 429 26 141 385 10 186 359 150 284 439 177 417 > 17 1 1.45 10 0.14 12 -0.14 14 -0.01 15 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.65 3 -0.65 36 0.15 4 -0.98 40 0.15 41 0.15 42 0.15 43 0.42 44 0.42 > 9 > 5 1 16 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 6 12 14 15 17 18 19 rings > 19 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0432EFC200000001 > 13.8516 > 25.389 > 10299344 5 18113900468955484170 10411042 1 18124312977077950159 10638233 991 17677061239301971220 11089746 13 12247678284410653042 11315181 36 18186238454641189238 12091667 2 18060133254612972430 12107183 9 17830448380599955714 12166972 35 18041281062919855420 12596602 18 18333728005938905528 13073987 5 18409448055966347306 13288520 33 17821726169325734591 13403585 85 18343300383807878032 13631057 29 18335699485500246315 14251764 18 17894914062392623990 14849402 71 18115313422949490084 14933364 13 18343584058409204944 15716309 27 17676485060506308010 15778101 99 18341051826578716480 17093844 174 18409724067438169648 17780758 139 18333449867498123235 17844677 252 18340209682708663880 18927931 339 18341334474108029031 19433438 28 18343015636219055776 19489759 90 18335420175387045122 20281389 69 18272086120148222360 20645477 56 17560798844603481566 2297311 6 18270413770713689127 23081809 10 17603304852538397838 23402539 116 18336825385744588647 23522609 53 17750257862835477028 23559900 14 18410848897708459409 3663271 9 18261106366899889210 4214541 1 18410293601249440572 5104073 3 18338801100628428346 6327066 14 18044648707900540477 > 378.14 19.72 2.29 0.95 56.12 0.71 -0.09 -0.61 4.14 -5.79 0.13 -0.34 0.19 0.06 > 732.485 > 228.9 > 2 5 10 $$$$