4449347 -OEChem-03282405233D 36 37 0 0 0 0 0 0 0999 V2000 -3.2443 -0.4358 1.6686 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0232 1.4326 0.3749 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1461 -2.7665 0.1539 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0704 1.3863 0.2679 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4072 -0.7979 0.2567 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2687 1.3354 0.3105 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0153 -0.7186 0.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5177 0.6308 0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2121 -1.5385 0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0129 0.7567 0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6654 -1.5633 0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3339 2.8058 0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1999 -1.3496 0.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5171 -0.6977 0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1691 -1.7992 -1.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3870 3.4072 -1.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2176 -0.2813 -0.8958 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4489 0.3009 -0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8126 -0.3890 -2.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5914 0.2819 0.8924 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4363 -1.1100 0.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4745 -2.5422 0.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4250 3.1745 0.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1534 3.1711 0.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2473 -2.4356 0.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4317 -2.3515 -1.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 -0.8648 -1.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0913 -2.3885 -1.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2674 3.0804 -1.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5047 3.1234 -1.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4114 4.4998 -0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1971 0.7151 -1.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6070 -0.0455 -2.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9243 0.2210 -2.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5841 -1.4276 -2.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4220 0.6552 1.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 20 1 0 0 0 0 2 8 2 0 0 0 0 3 9 2 0 0 0 0 4 10 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 13 2 0 0 0 0 11 15 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 16 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 14 17 2 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 M END > 4449347 > 0.6 > 1 3 2 4 > 21 1 -0.08 10 0.62 11 0.3 12 0.3 13 -0.11 14 -0.01 17 -0.18 18 -0.15 19 0.18 2 -0.38 20 -0.11 25 0.15 3 -0.57 32 0.15 36 0.15 4 -0.57 5 -0.42 6 -0.42 7 0.03 8 0.5 9 0.62 > 3.4 > 5 1 2 acceptor 1 3 acceptor 1 4 acceptor 5 1 14 17 18 20 rings 6 5 6 7 8 9 10 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0043E44300000001 > 61.8731 > 25.373 > 10366900 7 17603587422278387243 104564 63 18124317107896868432 10906281 52 18338243781857108320 10967382 1 18410574011316887504 11471102 20 18410570691112047235 11640471 11 17775012318787734257 12236239 1 17775566434309958067 12553582 1 18339358548523060234 13134695 92 18336538352837123092 13140716 1 18193274319588667201 13583140 156 16879606366874633649 15081414 286 18411425029122623608 15196674 1 18412263947624724163 15219456 202 18187364354774891763 15536298 74 18273214196812121802 15653759 3 17385442133346800003 15848702 151 17703515380790174126 16945 1 18410007753911685107 17357779 13 18337382738986085380 1813 80 18200607886289748206 18186145 218 18334009497262457195 18219364 16 18188202212694668795 18785283 64 18042699479425607661 20645477 70 18412539907705314022 20739085 24 18338253573796883432 21029758 27 18335995168191270440 21041028 32 18342183206637209609 21267235 1 18341905038727255459 21639500 275 18339068414891800069 22182313 1 18336250259564125292 23175994 123 18262245421642751455 2334 1 17761773261921996560 23402539 116 18271519785143757006 23557571 272 16878229654005524503 23559900 14 18410854373649207266 23598291 2 17988634199280561391 238 59 17758069990964270877 25 1 18335414711761259594 2748010 2 18337945710825799536 474 4 18339077202463420673 5104073 3 18412263956293982251 6049 1 17676485081685609125 6287921 2 17680159752593398437 633830 44 18413108350874479599 7364860 26 18341896337518990256 77492 1 17704070724646222611 81228 2 17904763280393920256 9709674 26 18263927798934845347 9971528 1 18201716241413273008 9981440 41 17194295541134824265 > 397.59 8.29 2.83 1.32 2.55 1.54 0.51 -0.99 0.18 -3.53 0.42 1.26 -0.06 0.27 > 814.164 > 233.2 > 2 5 10 $$$$