9950486 -OEChem-05062414443D 52 54 0 0 0 0 0 0 0999 V2000 -1.5703 -1.1105 -1.9573 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9381 0.3632 2.6584 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4127 -0.6536 -3.2205 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1518 2.3162 2.0977 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4891 -2.2434 0.5017 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6125 -1.2272 0.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8358 -0.0906 -0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1118 -1.5578 0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8888 -2.9600 -0.8107 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4401 -3.3396 1.5962 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0024 0.8304 0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2147 1.9792 -0.7361 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 -1.6395 -0.7158 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6657 -0.8950 1.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8523 -1.0089 -0.7466 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3790 -0.3126 0.3438 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5868 -0.2691 1.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3832 2.8683 -0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6992 0.3154 0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3962 0.2009 -1.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5796 4.0302 -1.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8216 -0.5424 -2.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3203 1.0394 1.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6608 0.7871 -1.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5796 1.6230 1.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2494 1.4968 -0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4202 -0.7865 1.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5586 -1.7761 0.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0416 -0.5022 -1.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9241 0.5117 -0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9140 -2.2888 -1.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2047 -3.7848 -1.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8899 -3.3998 -0.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2745 -2.9246 2.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6354 -4.0589 1.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3823 -3.8989 1.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9216 0.2350 0.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8204 1.2442 1.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4063 1.5723 -1.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2986 2.5788 -0.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7186 -2.1585 -1.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2562 -0.8485 2.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2026 3.2628 0.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3048 2.2765 -0.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4203 4.6519 -0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7927 3.6706 -2.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6861 4.6613 -1.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8665 1.1834 2.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2409 0.2665 3.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2018 0.7002 -2.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2281 1.9474 -0.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5534 2.3063 2.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 22 1 0 0 0 0 2 17 1 0 0 0 0 2 49 1 0 0 0 0 3 22 2 0 0 0 0 4 25 1 0 0 0 0 4 52 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 11 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 18 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 2 0 0 0 0 13 41 1 0 0 0 0 14 17 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 18 21 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 22 1 0 0 0 0 20 24 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 23 25 2 0 0 0 0 23 48 1 0 0 0 0 24 26 2 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 26 51 1 0 0 0 0 M END > 9950486 > 0.8 > 1 36 38 22 5 23 8 11 20 33 40 2 24 15 42 4 21 19 39 7 12 13 16 9 34 14 29 32 37 6 30 10 25 17 18 31 35 3 28 41 27 26 > 23 1 -0.23 13 -0.15 14 -0.15 15 0.08 17 0.08 2 -0.53 20 0.09 22 0.63 23 -0.15 24 -0.15 25 0.08 26 -0.15 3 -0.57 4 -0.53 41 0.15 42 0.15 48 0.15 49 0.45 5 0.14 50 0.15 51 0.15 52 0.45 8 -0.14 > 6 > 10 1 2 donor 1 21 hydrophobe 1 3 acceptor 1 4 donor 3 11 12 18 hydrophobe 3 5 6 7 hydrophobe 3 5 9 10 hydrophobe 6 1 15 16 19 20 22 rings 6 19 20 23 24 25 26 rings 6 8 13 14 15 16 17 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 20 > 0097D51600000001 > 86.3503 > 51.198 > 10074138 170 15937264454627466152 10319926 262 14707477058880751704 10369192 42 18116448118294674448 10794284 68 17771924972105678263 11112241 14 17894908538141957005 11135609 201 18264211485977657456 11273773 42 18342460390931146060 11578080 2 18115323231725885714 12236239 1 17987223448442437114 12403259 415 16660925457215292990 12633257 1 15502660463936899788 12788726 201 17417821573753106128 12839892 36 13479132354774044201 13140716 1 14419861369568534291 14114211 68 16629698232228275319 14251764 75 18262806288970077092 14790565 3 16413793666532467721 15021287 119 18051408466326946538 15131766 46 18409439310917379117 15163728 17 18337679723754333742 15196674 1 16557323948687508867 15342168 16 18409169909251323558 15475509 8 14908190737467197131 15685185 35 18194126450260814292 17349148 13 11963687568659541419 1813 80 17765992792983187110 20642791 239 17846215596074385601 20771845 171 17773878593561365399 21033648 144 18040709307977015454 21033648 29 16515677814890493980 21401589 2 17604143848155269808 22122407 14 18118690915962896353 22849339 104 16558738053589182381 23522609 53 17845387565804886977 23559900 14 14708606153827038315 23569914 152 11309553900360641729 23569914 2 16953617685754601653 2748736 6 18264481966329447244 283562 15 17828200223146176666 2838139 119 18261104176202979772 3004659 81 17344904114441283662 335352 9 16341440294849828351 38570 142 18340220634854027108 393628 194 18192437587716381908 4258327 124 18413385424448793573 474 4 18407755933124427258 474113 269 11314301802318096809 56638632 10 18116717507007146196 57634706 229 18044956786199749776 57724786 102 18268435637383388640 6034566 193 18336833112306000804 633830 44 18268990886703697371 7970288 3 9943540591788275948 > 511.59 13.74 3.62 2.23 10.84 0.99 -0.48 17.54 -1.59 8.08 0.04 -3.08 -0.14 -2.91 > 1094.686 > 284.9 > 2 5 10 $$$$