10083235 -OEChem-03282408293D 31 32 0 1 0 0 0 0 0999 V2000 -0.3207 2.1892 -0.3860 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1571 -1.8659 -1.2717 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8516 1.2821 0.7708 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4259 -1.9443 1.2896 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3394 -1.5520 0.1017 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0198 -0.3422 0.0934 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6638 0.9009 0.4626 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8954 0.3690 -0.2830 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3828 -0.2771 -0.3936 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8729 1.1750 -0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0355 -0.8733 -0.5903 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1608 0.0658 0.4866 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4751 1.4722 1.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8582 1.5763 -1.3068 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1656 -1.3157 0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0962 -0.8601 -0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7602 1.0180 1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1269 0.9173 -1.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3639 -0.5687 -1.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9254 -0.3987 1.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8127 1.1652 1.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6863 2.5412 1.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4266 0.9461 1.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1537 2.6284 -1.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4359 1.4278 -2.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7721 0.9746 -1.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0476 -0.9690 0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6644 -1.8550 -0.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3303 -0.4474 -1.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1153 1.6803 -0.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9453 -2.6238 1.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 11 2 0 0 0 0 3 12 1 0 0 0 0 3 30 1 0 0 0 0 4 15 1 0 0 0 0 4 31 1 0 0 0 0 5 15 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 9 19 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 12 16 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 M END > 10083235 > 0.6 > 2 1 4 3 > 15 1 -0.45 10 0.23 11 0.58 12 0.28 15 0.66 2 -0.57 3 -0.68 30 0.4 31 0.5 4 -0.65 5 -0.57 6 -0.59 7 0.44 8 0.05 9 0.36 > 2.8 > 8 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 10 13 14 hydrophobe 3 4 5 15 anion 7 1 6 7 8 9 10 11 rings > 16 > 4 > 0 > 0 > 0 > 0 > 1 > 1 > 0099DBA300000002 > 42.4768 > 40.651 > 10608611 8 18341327812650565288 11132069 177 18409725149590995880 12138202 97 18261948544728558407 12382932 28 18340772554614241257 12423570 1 13197017475275947501 12491281 212 17202483286599719025 12500047 106 18114456748075472126 12524768 44 18197503926162007653 12932764 1 17894912889138863648 13024252 1 15863793881058609497 13140716 1 18413109455076726800 13296908 3 18343302574346648434 13380535 21 18198921222425282854 13380535 76 18268705022085105486 13544592 271 18342725321635621476 13581323 91 17676497111451168208 14614273 12 18187642475508725383 15219456 202 18343866593483318862 15309172 13 17846215596443422470 15375462 6 18337391642885695956 15490181 7 17902233308707375865 15775835 57 17749667372833814817 15852999 172 18265600014138377839 16945 1 18268433421280601172 18175812 5 18341892970306685396 18186145 218 18342459206026223396 18534176 82 18335135362872605381 200 152 17774992514703971477 20201158 50 18199746955715745484 20510252 161 18411698815632659936 20525323 117 18342459252906671887 20588541 1 18341050696706983548 20715346 28 18343016722845774896 20871998 184 18342455971425031477 21061003 4 17988369263927501856 21501502 16 18263938776697082957 22802520 49 18127984017798461390 2334 1 18411704309064590822 23402539 116 18337662122598832167 23419403 2 15118682527394120999 23493267 7 18334293128744884090 23557571 272 18409175402287713604 23559900 14 18337944590124074530 2748010 2 18341344296450172135 6333449 129 18412263900274400341 81228 2 18261974993448422923 8809292 202 18337394842340932346 90316 7 18040990709575850060 9709674 26 18200030612615197886 > 304.66 5.83 2.2 1.09 4.46 0.14 0.01 -0.08 -0.33 -1.22 -0.03 -0.37 -0.02 0.85 > 621.174 > 181.2 > 2 5 10 $$$$