40488605 -OEChem-04262420393D 44 46 0 1 0 0 0 0 0999 V2000 -1.1672 1.1539 -0.6866 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2788 -2.6295 1.2603 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2332 -1.1144 -0.3649 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7235 0.6970 0.9292 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9198 -1.8897 -1.5234 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0135 -1.2161 1.2846 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2762 -2.6272 -0.3276 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7036 -0.8963 -0.2846 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3930 -1.2706 0.1115 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6235 -0.5385 -1.2092 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9189 1.5020 -0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4064 0.1582 0.4252 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8099 -1.6902 -0.6036 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0306 -1.9261 0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9112 2.6082 0.8961 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6994 1.9637 -1.3998 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9088 -0.0273 0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6765 -1.4084 -0.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7720 -0.8925 0.5131 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0037 0.5932 0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0667 -1.6896 0.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9424 1.0155 -0.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2774 1.5332 1.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1551 2.3780 -0.8672 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4899 2.8957 0.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4289 3.3181 -0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9080 -0.6533 -2.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1218 0.0652 1.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6355 -2.5306 -1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 3.5426 0.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3195 2.3274 1.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9279 2.8238 1.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2354 2.8443 -1.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7240 2.2507 -1.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7658 1.1815 -2.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3038 -0.8492 1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4264 -1.0456 1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2035 -1.2520 -0.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5094 0.3044 -1.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5444 1.2186 1.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8833 2.7071 -1.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9240 3.6276 1.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8524 -1.7197 1.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5936 4.3790 -0.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 14 2 0 0 0 0 3 17 1 0 0 0 0 3 38 1 0 0 0 0 4 17 2 0 0 0 0 5 18 2 0 0 0 0 6 21 1 0 0 0 0 6 43 1 0 0 0 0 7 21 2 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 9 36 1 0 0 0 0 10 13 1 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 22 39 1 0 0 0 0 23 25 2 0 0 0 0 23 40 1 0 0 0 0 24 26 2 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 26 44 1 0 0 0 0 M END > 40488605 > 0.8 > 1 5 37 4 19 30 32 25 20 42 29 21 39 11 27 28 2 43 14 34 23 35 22 9 15 38 16 26 41 33 7 3 13 31 8 24 12 18 40 36 10 6 17 > 32 1 -0.45 10 0.44 11 0.23 12 0.36 13 0.28 14 0.58 17 0.66 18 0.57 19 0.27 2 -0.57 20 -0.14 21 0.66 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.65 36 0.37 38 0.5 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.5 44 0.15 5 -0.57 6 -0.65 7 -0.57 8 -0.59 9 -0.65 > 6.8 > 13 1 19 anion 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 3 11 15 16 hydrophobe 3 3 4 17 anion 3 6 7 21 anion 6 20 22 23 24 25 26 rings 7 1 8 10 11 12 13 14 rings > 26 > 4 > 0 > 0 > 0 > 0 > 1 > 4 > 0269CE9D00000001 > 69.1282 > 66.337 > 10366900 7 18269557298379075601 10498660 4 18195523920479719484 10616163 171 18267024036431500540 10670039 82 18047197624924840212 10759866 29 18335988670375639780 11405975 8 18260826029393640890 11578080 2 15938984001510348580 12166972 35 18131349661989070130 12403260 363 18341043034807015783 12507557 5 18339633434866561745 12633257 1 18411136922278110058 12788726 201 17703523116005455201 13140716 1 18336550503389793827 13224815 77 18337104678444999940 13533116 47 18410854386792578255 13583140 156 18042393639405271655 13878862 14 18264185003162078141 14251764 38 18339925905355539753 14341114 176 18408326574973729562 14466204 15 18192139409357798410 14787075 74 18339920511240086695 14790565 3 17760375791318378796 151778 21 18412546548004211556 15196674 1 18410009927444828533 15238133 3 18264777558504028550 15927050 60 15238086427774399527 21033648 29 17531510036740775525 21033650 10 15123246415334961987 21133410 127 17896031212497810852 21315764 371 16153712067472521273 21623110 236 18412550933651214977 21864079 5 18199748214436640324 23227448 37 18412543253832711567 23559900 14 18340763750094977027 2637199 183 18339651160819266604 350125 39 18410012126299305020 392239 28 18337401465655387067 5081480 168 17270366095258799500 508706 21 18046334232923308837 5104073 3 18334577992292991043 5252454 2 18269833293083440540 5895379 119 17917158174180210088 6287921 2 18041849548563745564 7097593 13 18116133507740552426 9709674 26 18411700993329012095 > 493.74 11.16 3.59 1.17 3.64 1.05 0.09 1.3 -1.29 -2.72 -0.18 0.06 0.08 -0.03 > 1041.703 > 279.2 > 2 5 10 $$$$