62034 -OEChem-04182421583D 52 54 0 1 0 0 0 0 0999 V2000 -5.2074 1.4891 0.9218 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6297 0.4636 0.0156 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8433 -0.8483 -0.3625 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1960 0.3652 0.0705 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3790 -2.0008 0.5307 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6054 -0.8744 0.9013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0988 1.6477 -0.8087 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8971 -2.1551 0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6683 -0.5995 -0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7704 1.6033 0.8112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3609 1.9262 -0.4608 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9560 -1.2727 -1.8475 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8824 0.3319 -1.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2106 0.7010 -0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5549 -1.6707 0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5942 0.8969 -0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4463 -0.1765 0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9263 -1.4609 0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9096 0.0517 0.3415 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2301 0.9356 1.5621 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5644 0.6466 -0.9198 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3434 0.6790 1.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -1.8318 1.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9433 -2.9627 0.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6814 -1.0733 0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3882 -0.6977 1.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6608 2.5667 -0.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2024 1.4580 -1.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2268 -2.4638 -0.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1917 -2.9628 1.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5487 2.5348 0.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3379 1.6964 1.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3899 2.5198 0.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7997 2.5412 -1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6752 -0.4764 -2.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2806 -2.1117 -2.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9454 -1.6345 -2.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8000 1.2982 -1.8185 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4554 -0.4103 -1.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9449 0.0723 -1.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1964 -2.6947 0.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9918 1.9080 -0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4972 0.6710 1.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6702 1.4692 0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5721 -2.3165 0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4008 -0.9146 0.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8454 1.9542 1.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3129 1.0038 1.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7896 0.5153 2.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3643 0.0185 -1.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6506 0.7117 -0.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1933 1.6538 -1.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 22 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 8 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 11 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 14 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 15 18 2 0 0 0 0 15 41 1 0 0 0 0 16 17 2 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 M END > 62034 > 0.6 > 1 2 3 4 > 16 1 -0.99 10 0.27 11 0.14 14 -0.14 15 -0.15 16 -0.15 17 -0.14 18 -0.15 19 0.14 3 0.14 41 0.15 42 0.15 43 0.36 44 0.36 45 0.15 9 -0.14 > 3.2 > 6 1 1 cation 1 1 donor 3 19 20 21 hydrophobe 6 2 3 4 5 6 8 rings 6 2 3 7 9 11 14 rings 6 9 14 15 16 17 18 rings > 21 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0000F25200000001 > 76.3815 > 30.482 > 10366900 7 18272078405300255937 10493431 412 18410017602725245681 10906281 52 18339936909167143493 11089746 13 17774993588519641928 11132069 177 18333730208481836662 12011746 2 18409444787100122197 12236239 1 18060413582817519189 12251169 10 18408611357365440913 12403814 3 16877938343294983343 12553582 1 18333731312520891340 12633257 1 18113338621690287177 12788726 201 17559682728410866672 13140716 1 18263928898140537336 13214271 11 18409726287509299150 13221675 6 18408600357853962630 13224815 77 18334010610254696118 13675066 3 18272653489127040914 14341114 328 17967535679461224016 14787075 74 17895481431092004240 14790565 3 18263373654039109140 15163728 17 15481563971068255441 15196674 1 18408888416778421042 15209289 33 17676205814000446066 15209294 21 18201722803986586633 15375358 24 18410007732679616942 1601671 61 18409453592068064756 16945 1 18334299725719737725 17804303 29 18338520836520998452 17980427 23 18343867732093186581 1813 80 16588032298637969846 19784866 170 18335707122020234878 200 152 18200865266832334991 21033648 29 17632286900076170914 21267235 1 18263092148353873579 21421861 104 17677887938411481658 21637258 2 14707218746726082777 22182313 1 18043809775531420877 23184049 59 18337397037127268789 23366157 5 17388821078597957068 23402539 116 18343297068003513269 23557571 272 18341628048102492910 23559900 14 18337116670711498510 25147074 1 18043263529111807013 296302 2 18410575054867404663 335352 9 18335703823226817684 34797466 226 16558747970510711056 34934 24 18334851697415139771 350125 39 18263370346802845587 3545911 37 18410578374708364978 5104073 3 18409164394360601938 58807428 26 18187644669825979587 90127 26 17847064402351037824 > 427.19 10.38 2.1 1.21 7.6 0.33 0.18 -3.15 -2.58 -1.33 -0.16 -0.15 -0.04 -0.07 > 899.275 > 238.9 > 2 5 10 $$$$