11119228 -OEChem-12061804023D 44 46 0 1 0 0 0 0 0999 V2000 0.6903 3.2332 -0.2582 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9371 -2.1660 0.2068 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5900 0.4203 0.2686 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7503 -0.6906 -0.4588 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1408 0.1837 0.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1713 -2.0780 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4132 -1.2556 0.8811 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6766 -2.3201 0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2229 1.8100 -0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7400 -0.3879 -0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8874 -0.7093 -1.9991 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7361 1.1409 1.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9240 0.4482 -0.9139 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1962 0.9400 -0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2596 2.0844 -0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6993 -1.4155 -0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5530 1.2186 0.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0492 -1.1351 0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.1804 0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9132 0.4983 0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2334 0.4038 1.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8161 -2.1830 1.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7012 -2.8877 -0.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4893 -1.4702 0.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1093 -1.3445 1.9332 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0523 -2.3633 -0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8833 -3.3026 0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7099 2.5852 0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5336 1.9458 -1.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6208 0.2482 -2.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2151 -1.4575 -2.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8896 -0.9714 -2.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1935 1.0677 2.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7859 0.8980 1.6573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7078 2.1857 1.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6745 -0.2470 -1.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7642 1.4649 -1.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0024 0.3418 -0.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4040 -2.4540 -0.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8946 2.2464 0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0801 1.5732 0.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2654 0.0026 1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5226 0.1672 -0.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4623 -3.0066 0.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 18 1 0 0 0 0 2 44 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 21 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 15 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 14 2 0 0 0 0 10 16 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 16 18 2 0 0 0 0 16 39 1 0 0 0 0 17 19 2 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 M END > 11119228 > 0.6 > 1 > 15 1 -0.57 10 -0.14 14 0.09 15 0.42 16 -0.15 17 -0.15 18 0.08 19 -0.14 2 -0.53 20 0.14 39 0.15 4 0.14 40 0.15 44 0.45 9 0.06 > 1 > 6 1 1 acceptor 1 2 donor 3 5 12 13 hydrophobe 6 10 14 16 17 18 19 rings 6 3 4 5 6 7 8 rings 6 3 4 9 10 14 15 rings > 20 > 2 > 0 > 0 > 0 > 0 > 1 > 9 > 00A9AA7C00000001 > 71.3518 > 30.483 > 10618630 7 18335138666092651030 10863032 1 18413109489088000155 10967382 1 18410009931449547998 11132069 177 18408602560908408874 11578080 2 17458890643553092940 12011746 2 18411417293680373261 12236239 1 17846492604949550925 12251169 10 18340495555409970027 12382932 28 18410855468802700426 12403814 3 18271233941842031568 12553582 1 18409455786342763260 12633257 1 18339364037274876554 12714826 92 17385719166879005191 13132413 78 18341897445388456940 13140716 1 18267589202524905745 13214271 11 18412538846969522870 13221675 6 18411417315181427270 14178342 30 18124862715173288538 14223421 5 18047192135597334979 14787075 74 17968945317829465440 14790565 3 18121789580438106420 15196674 1 18410856546760383434 15209294 21 17846225397421954217 15309172 13 17346884446403832191 15375462 189 17967529073595963578 15375462 478 18202286948035510695 15442244 35 18411705404223177067 16945 1 18411146852516973725 17349148 13 18131064953044280215 17804303 29 18341058432159147030 1813 80 17312828181929861718 19784866 170 18412548704272849450 200 152 18059283357973704607 20510252 161 18198619943534186352 21267235 1 18338244863365914434 21501502 16 18193002740538378869 21637258 2 15575007207968393609 22112679 90 16912845827732941735 23184049 59 18342183228259362185 2334 1 18338518663156796439 23402539 116 18342446007063968519 23419403 2 14249437075736916941 23463225 33 18410295830363886348 23559900 14 18410008793963943402 2748010 2 18194403277559976421 3286 77 17971189467794901367 335352 9 18266178335774528855 34934 24 18409158905212645970 350125 39 18194126437322145065 5104073 3 18411981351735584946 6992083 37 18411429427079035361 7097593 13 18338804523421593499 7364860 26 18122908899874270152 84936 31 15768377050418459566 90316 7 18334853870684656320 9709674 26 18269835311807643094 > 399.85 7.46 2.59 1.06 3.6 0.48 -0.26 -1 2 0.03 0 -0.83 -0.02 -0.12 > 859.739 > 220.7 > 2 5 10 $$$$