177421 -OEChem-05221310343D 49 51 0 1 0 0 0 0 0999 V2000 1.4501 -0.6890 -0.0470 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0022 -2.9094 0.4654 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5728 1.9783 0.4302 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2986 3.0177 -0.2263 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6926 -2.7519 0.9821 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4161 1.6497 1.6621 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2120 0.4958 0.2321 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6735 1.6911 -0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5393 0.7037 0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 -0.5337 0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2304 1.9135 -0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6614 0.2252 -0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9084 0.7874 0.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6286 -0.3753 0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6188 -1.6951 0.4576 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9866 -1.6142 0.7207 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0954 -0.2987 1.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6918 0.8165 0.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9632 -0.6257 -1.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9388 -0.4229 -0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0217 0.5573 0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2930 -0.8850 -1.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3224 -0.2934 -0.7753 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7954 0.4796 -0.7569 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6464 -3.3138 -0.7403 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6081 0.2897 -2.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0113 1.8026 -0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1325 0.6756 1.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7154 1.5209 -1.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2432 2.5960 -0.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3994 -1.0882 1.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3013 0.6024 1.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1818 -1.0880 -1.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8368 -1.3675 -0.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8336 1.0114 0.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5274 -1.5446 -2.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9535 2.7167 0.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3578 -0.4945 -1.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6233 -2.6430 0.7332 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4766 -4.3870 -0.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7247 -3.1513 -0.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2492 -2.7992 -1.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2521 1.9632 2.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3520 1.0521 -2.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6769 0.3636 -1.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4282 -0.6913 -2.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0304 1.8483 0.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9009 2.6140 -0.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3293 2.0380 0.7440 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 15 1 0 0 0 0 2 25 1 0 0 0 0 3 13 1 0 0 0 0 3 37 1 0 0 0 0 4 11 2 0 0 0 0 5 16 1 0 0 0 0 5 39 1 0 0 0 0 6 18 1 0 0 0 0 6 43 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 28 1 0 0 0 0 8 11 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 10 15 1 0 0 0 0 12 18 1 0 0 0 0 12 19 2 0 0 0 0 13 14 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 17 20 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 21 2 0 0 0 0 19 22 1 0 0 0 0 19 33 1 0 0 0 0 20 24 2 0 0 0 0 20 34 1 0 0 0 0 21 23 1 0 0 0 0 21 35 1 0 0 0 0 22 23 2 0 0 0 0 22 36 1 0 0 0 0 23 38 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > 177421 > 0.8 > 1 44 28 7 31 27 33 43 5 6 40 46 42 48 11 45 38 23 8 16 36 47 12 26 19 49 34 32 35 3 29 17 39 14 18 2 22 25 24 9 20 30 21 13 15 4 41 37 10 > 35 1 -0.36 10 0.08 11 0.42 12 -0.14 13 0.08 14 -0.14 15 0.08 16 0.08 17 0.28 18 0.08 19 -0.15 2 -0.36 20 -0.29 21 -0.15 22 -0.15 23 -0.15 24 -0.28 25 0.28 26 0.14 27 0.14 3 -0.53 33 0.15 34 0.15 35 0.15 36 0.15 37 0.45 38 0.15 39 0.45 4 -0.57 43 0.45 5 -0.53 6 -0.53 7 0.42 8 0.06 9 0.09 > 4.6 > 10 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 donor 3 24 26 27 hydrophobe 6 1 7 8 9 10 11 rings 6 12 18 19 21 22 23 rings 6 9 10 13 14 15 16 rings > 27 > 1 > 0 > 0 > 0 > 0 > 1 > 63 > 0002B50D00000001 > 87.8625 > 50.783 > 10693767 8 18129935681393672599 10906281 52 18262533506674429033 11646440 116 18341344352775357721 12011746 2 18409167705532083157 12107698 1 16056882420351548649 12596602 18 14333132944747340062 12838862 33 18336250311214197164 12969540 114 18337941350932938511 13140716 1 18193573383026128323 13402501 40 18343311353534342094 13533116 47 18337384929752118402 13540713 4 18047189928327056113 15099037 51 18334579061808054989 15131766 46 16010741540463903886 15142383 8 16298375860479386196 15183329 4 17894908521210072677 15840311 113 12685090355105803391 15927050 60 17621047460352561576 1601671 61 18113898256123998269 18681886 176 18411131480771070745 20511986 3 17678188285733025388 21033648 29 18130781287460312336 21279426 13 18336266824835812853 21521239 73 17989197158029795079 21709351 56 18334292115465087183 21859007 373 17968640683973201796 22122407 14 15430335610626033196 2215653 11 18272657844186884542 22182313 1 18266203710943220347 23402539 116 18341891921954779055 23559900 14 18340769346558761224 23569914 152 17047665285030248005 23569943 247 17985275075099397039 23576562 1 17750805539029962973 266924 87 18193276291321793925 283562 15 18341053991057948976 3004659 81 17968101953830401084 3009799 131 18408599266932542373 335352 9 18335424590597601221 340366 18 17895199964420742869 34934 24 18333726931406264762 4015057 19 17703506709461979761 484989 97 18190461757036521979 5385378 56 18188494554065590115 59554788 191 18263368164732917823 59755656 215 18409731725090831262 6004065 56 18130497652009614373 6138700 20 18410014308031960582 > 520.43 14.78 2.73 1.22 1.3 1.24 -0.3 -3.56 -4.87 0.75 0.2 0.29 0.1 1.46 > 1129.497 > 284 > 2 5 10 $$$$