5280382 -OEChem-04242410383D 51 51 0 0 0 0 0 0 0999 V2000 -2.7899 -2.9726 0.2832 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8673 0.6081 0.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0526 -0.3856 0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6231 -1.8264 0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6065 0.1005 -0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5752 -2.2142 -0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4978 -1.1731 -0.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3712 1.9576 -0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5477 0.7955 2.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5347 1.0706 -0.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3298 -1.7373 -1.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2380 0.7631 -0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9026 1.6760 -0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5985 3.1099 -0.7157 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1436 1.1817 -0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4065 1.8920 -0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5890 1.2916 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8067 -0.1168 0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8648 -0.4270 1.3546 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0562 -1.0537 -0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0861 -2.5398 -0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8507 -0.1363 1.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4962 -0.2976 -0.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2251 -1.9654 1.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4890 -2.4928 0.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1157 -3.1577 -0.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0706 -2.4105 -1.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4797 1.9160 -1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7011 2.7887 0.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3505 2.2167 0.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4428 1.0861 2.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7995 1.5816 2.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1530 -0.1214 2.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8226 2.0722 -0.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6912 -2.4524 -2.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7796 -0.9860 -2.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6472 -2.2756 -0.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0274 -0.2380 0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4867 3.7407 -0.7914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0445 3.5669 0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0916 3.1654 -1.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1539 0.1667 0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4098 2.9477 -0.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4909 1.8982 -0.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6453 0.1021 2.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9531 -1.4865 1.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8446 -0.0925 0.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4089 -0.7727 -1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3338 -3.0163 -1.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8001 -2.8841 0.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8211 -3.9422 0.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 51 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 11 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 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 12 2 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 16 17 2 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 M END > 5280382 > 0.8 > 1 10 3 8 4 5 2 7 9 6 > 24 1 -0.68 10 -0.15 11 0.14 12 -0.15 13 -0.14 14 0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.14 19 0.14 2 0.14 20 -0.29 21 0.42 34 0.15 38 0.15 42 0.15 43 0.15 44 0.15 48 0.15 5 -0.14 51 0.4 6 0.14 7 -0.28 > 5.8 > 6 1 1 acceptor 1 1 donor 1 14 hydrophobe 1 19 hydrophobe 3 2 8 9 hydrophobe 6 2 3 4 5 6 7 rings > 21 > 0 > 0 > 4 > 0 > 0 > 1 > 1 > 0050927E00000001 > 59.8622 > 30.446 > 11014199 57 17479446193802412047 11045977 3 18201152161551195356 11370993 144 17775013332352458673 11552529 35 17703221944682770447 13167823 11 18187644682705365913 13402501 40 18413109429375436119 13551218 46 18410863161912216227 13911882 115 18202571674381722526 14341114 176 18342178834676616856 146900 427 17846498179453552928 14790565 3 17689439708131416372 15196674 1 18411138034927905671 15352361 1 18409448115789557567 16126227 98 17838047475381623856 17349148 13 16660647314858696392 17844677 252 18411142402641230865 1813 80 17458068170527747653 19141452 34 18411140212887891717 20261772 1 18059850705520008542 21315759 227 17387418050231733635 21403212 168 18269847424554213617 21673915 165 18411417340798503607 22122407 14 16056883537696946059 23559900 14 18340202986532967596 316301 35 18264483984663116962 338550 245 18260834795237022150 350125 39 18342454864199058276 351380 3 17749390360386173345 465052 167 18338797802546874438 5104073 3 18270116803647725280 5924683 9 18060131090229231591 6433294 58 18194962937611140406 7495541 125 18343014468093725720 9709674 26 18198906907236034078 > 426.3 13.08 3.15 1.13 6.64 0.56 0.33 3.63 4.04 0.98 -0.6 -0.47 0.04 0.83 > 850.58 > 252 > 2 5 10 $$$$