673347 -OEChem-03292405413D 40 42 0 0 0 0 0 0 0999 V2000 -0.9296 1.7105 -0.2535 S 0 0 0 0 0 0 0 0 0 0 0 0 7.3096 -0.6651 0.1589 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8983 1.3307 -0.5717 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0671 -2.9980 -0.5154 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1162 -2.7580 0.6262 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7736 2.2018 -0.1914 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0309 -0.0329 -0.0858 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0949 0.1319 0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9632 -0.8837 -0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6310 -0.2093 -0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5384 1.1608 -0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7050 2.0840 -0.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1992 0.4531 1.7098 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4348 -0.4555 -0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3455 -0.8199 -0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3299 0.1107 -0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0948 -2.2345 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9865 0.9961 -0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4038 0.5526 -0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3434 1.4178 0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.7076 -0.5014 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6734 1.0033 0.5411 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0620 -1.1222 -0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0327 -0.2667 0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1209 -1.3196 -1.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9885 -1.6987 0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8341 2.6290 0.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5891 2.8171 -1.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2545 0.8220 2.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9437 1.2378 1.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4854 -0.4328 2.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4268 -0.6443 -1.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6652 -1.3941 0.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2532 0.2508 -0.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3408 -0.9928 0.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8793 -3.9566 -0.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0810 2.4075 0.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0186 -1.3895 -0.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4292 1.6682 0.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3442 -2.1075 -0.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 16 1 0 0 0 0 2 24 1 0 0 0 0 3 8 1 0 0 0 0 3 12 1 0 0 0 0 4 17 1 0 0 0 0 4 36 1 0 0 0 0 5 17 2 0 0 0 0 6 18 2 0 0 0 0 7 16 1 0 0 0 0 7 18 1 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 37 1 0 0 0 0 21 23 2 0 0 0 0 21 38 1 0 0 0 0 22 24 2 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 M END > 673347 > 0.8 > 1 4 7 5 2 3 6 > 28 1 -0.08 10 -0.18 11 -0.14 12 0.46 15 -0.09 16 0.1 17 0.81 18 0.54 19 0.09 2 -0.19 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.19 3 -0.56 35 0.37 36 0.5 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 5 -0.57 6 -0.57 7 -0.49 8 0.28 9 0.18 > 4.8 > 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 3 4 5 17 anion 3 8 13 14 hydrophobe 5 1 10 11 15 16 rings 6 19 20 21 22 23 24 rings 6 3 8 9 10 11 12 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 000A464300000001 > 71.8175 > 50.865 > 10 15 18334569192538192352 10411042 1 17977384160189900839 10906281 52 18129401395982847116 11524674 6 17489868249810100726 11578080 2 13469310387375299577 11646440 116 18272095997549831584 12166972 35 18342177786446920176 12236239 1 17385726893831229676 12516196 113 17989203746625768768 12788726 201 17988360343765855176 12838862 33 18264468676913935388 13402501 40 18412826867866639886 13533116 47 17846782871677031950 13862211 1 18408603669215673581 14251764 18 18272653471472561004 14341114 176 18412545423192551152 14617045 38 18408891720272987846 14790565 3 18410016502855486605 14866123 147 18336827606042694859 15042514 8 18263367065585488259 15099037 51 18410294717824873533 15183329 4 18411417302349526362 15196674 1 18410855473324469060 15537594 2 17821722841279864522 15849732 13 17821447971318991148 15927050 60 18408037416333402931 17844677 252 18410579474315659292 1813 80 17022903445807284908 19141452 34 18340486759211608710 19489759 90 17458063751206872397 20645477 56 18409726287551510028 21033648 29 18339345405733574881 21236236 1 18270961357991416967 21267235 1 18335707147558027508 21279426 13 18194965145270978838 21478907 32 17907015437165242159 21781051 124 17969528024485418043 21859007 373 17896014607921680620 22224240 67 18412270532648144907 23402539 116 18342733035686788997 23536379 177 16845857871167120403 23559900 14 18272082851293274152 23569917 315 18339085986068362111 3004659 81 18333169462738207804 3178227 256 18335715948673913897 335352 9 18410011056683422796 3383291 50 18335421287446582307 350125 39 18408604755790087213 3545911 37 18341895195289616092 38695281 34 18201718418994049087 404807 14 15834557668838644126 4073 2 18188491406439877722 4214541 1 18411417323940355348 474229 33 18409449198332299639 5104073 3 18340484594832746856 5385378 56 18266186028462071027 542803 24 16988846077020504680 559249 180 18334289843052801898 59755656 215 18336264561282916702 59755656 520 18409160030710881807 6138700 20 18335983086300723159 7226269 152 18060139821006324385 9709674 26 18265895955124344162 9996256 80 18342455963167704919 > 462.03 15.81 2.34 0.82 11.35 1.01 -0.21 -0.62 -1.63 -0.82 0.12 -0.59 -0.06 0.32 > 994.657 > 257.9 > 2 5 10 $$$$