5076666 -OEChem-05142412223D 48 50 0 1 0 0 0 0 0999 V2000 -0.2611 -1.2690 0.0872 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3723 2.7939 -0.7034 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4334 3.6518 0.3781 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3422 -2.1504 0.0798 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9362 0.1713 0.0444 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2508 -0.3177 0.3639 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5759 -1.0163 0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1420 1.0086 -0.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0630 -1.2526 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8633 1.7800 -0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7744 -0.4898 0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6641 0.8857 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7466 -0.0867 0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6546 -1.3687 -1.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6807 -2.3073 0.8963 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2977 1.2981 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5686 0.2277 0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1637 2.6631 -0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7301 -0.9873 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1987 -0.7538 0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0200 -1.7265 -0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6899 0.4276 0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3975 -1.5074 -0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0674 0.6466 0.5489 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9211 -0.3209 0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2053 -0.0708 1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9838 1.6794 -0.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1101 0.8237 -1.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1402 -1.7198 -0.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0019 -2.0532 0.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9861 2.2366 0.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7190 2.5922 -0.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8646 0.7416 -0.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6960 -0.6357 0.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6321 0.3274 1.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9230 -2.1143 -1.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5851 -0.5000 -2.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6338 -1.8191 -1.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5195 -2.1094 1.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6763 -2.7554 0.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9648 -3.0715 0.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3872 1.0782 -0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6698 3.7284 -0.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6294 -2.6533 -0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0679 1.1889 1.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0623 -2.2602 -0.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4767 1.5663 0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9938 -0.1512 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 43 1 0 0 0 0 3 18 2 0 0 0 0 4 19 2 0 0 0 0 5 17 1 0 0 0 0 5 19 1 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 26 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 2 0 0 0 0 12 16 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 44 1 0 0 0 0 22 24 2 0 0 0 0 22 45 1 0 0 0 0 23 25 2 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 M END > 5076666 > 0.8 > 1 19 11 18 20 10 13 4 9 14 12 8 16 7 17 6 5 2 3 15 > 26 1 -0.08 10 0.18 11 -0.14 12 -0.18 16 -0.09 17 0.1 18 0.81 19 0.54 2 -0.65 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.57 4 -0.57 42 0.37 43 0.5 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.49 9 0.18 > 5.8 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 3 2 3 18 anion 4 7 13 14 15 hydrophobe 5 1 11 12 16 17 rings 6 20 21 22 23 24 25 rings 6 6 8 9 10 11 12 rings > 25 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 004D76BA00000001 > 79.0873 > 45.785 > 10 15 18340195380921035192 10411042 1 18410294744190951521 1100329 8 18265332987400463450 11265709 11 18411138034796140617 11524674 6 16056878044080892215 11646440 116 18409738373562880362 11963148 33 18408598176027706242 12166972 35 17821733836274621772 12236239 1 17846779624323060035 12516196 113 18412262843633350258 12596602 18 17418094329830108963 12623949 98 17774735147553377918 12730499 353 18060419106604800334 12788726 201 18260824843681421946 13288520 33 18409730660487295007 13402501 40 18411418410324624594 13533116 47 18201156663088995624 13685833 64 18410014346728818875 13740256 8 18335703862292953627 13782708 43 17775001246362486950 13862211 1 18410009940055547182 14347332 77 18193271897982031378 14840074 17 17989483030667869182 14955137 171 18342459274360636889 15183329 4 8790890678941824230 15196674 1 18411136888345561386 15716309 27 18131632279121249439 15849732 13 18131068251320817895 15927050 60 17620477243783824676 16087824 20 18265615378498185005 18006028 8 18411981364409119061 18222031 100 18411971473062610635 18335252 98 18411985767484197226 18336668 15 18114184141958600757 18681886 176 18342729763259579355 21033648 29 17703210859229553995 21049683 271 18187936147744872093 21236236 1 18340769252332932281 21267235 1 18410017632304856194 21304253 13 18273216396015323353 21682296 61 18413674612542870767 21792934 111 18340477907226268952 2260408 40 17559425537712198187 2297311 6 18340493279145816460 23402539 116 18341046337325435446 23522609 53 18126878012239033200 23557571 272 18340492166780941862 23559900 14 18336541737587960929 24771293 8 18200019789661888152 249057 3 18408321078381227773 25147074 1 18338817661901274749 283562 15 18336265617976591048 3004659 81 18040436603249637500 3178227 256 18262250996932561787 335352 9 18409164403794236437 3383291 50 18187930629086586515 34797466 226 17561089129254389996 350125 39 18409731781316029837 4073 2 18187089476588944938 4325135 7 18409450293422385838 4463277 17 18411981351656183419 5104073 3 18270956826795132418 5486654 2 18408609175817745950 59682541 35 18341606062802773360 59755656 215 18335702719879827174 999808 66 18113911489572963267 > 495.75 17.47 2.75 0.81 7.19 2.07 -0.09 -9.36 0.26 -0.54 -0.06 -0.52 -0.16 0.56 > 1056.406 > 278.4 > 2 5 10 $$$$