8159868 -OEChem-04192423073D 51 53 0 1 0 0 0 0 0999 V2000 -2.3606 3.0877 -0.7699 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1254 1.2625 0.7489 N 0 0 2 0 0 0 0 0 0 0 0 0 1.2257 1.8440 1.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1683 1.5850 1.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5544 1.6306 0.7822 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2919 -0.1936 0.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7429 0.2083 0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2682 1.0467 0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6840 -0.6206 0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7635 -0.7592 -0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2560 -2.1447 0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7397 -0.2432 0.7138 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3125 0.0163 -1.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8133 1.8241 -0.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1048 -0.2280 -0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8373 1.3080 -1.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8701 -2.2943 1.5848 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1603 -3.2061 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4092 -0.5148 -1.9651 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4835 -1.5640 0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0145 0.6952 -0.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7650 -1.9744 -0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2958 0.2846 -0.9743 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6710 -1.0503 -0.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2771 1.4018 2.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0770 2.9233 1.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2819 2.6712 1.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2540 1.1796 2.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3677 1.9162 1.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5895 2.3061 -0.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3442 -0.5753 -0.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0392 -0.7144 1.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7778 -1.6467 -0.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0563 -2.4194 -0.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3251 -0.8366 1.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2629 1.9151 -2.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1269 -2.1536 2.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3022 -3.2932 1.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6694 -1.5610 1.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7327 -3.1306 -1.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5745 -4.2139 0.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3424 -3.1004 0.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7222 0.2218 -2.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0777 -1.4012 -2.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2960 -0.7517 -1.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8164 -2.3101 0.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7534 1.7401 -0.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8570 3.4701 -1.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0595 -3.0126 -0.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 1.0034 -1.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6690 -1.3697 -1.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 48 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 3 5 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 8 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 7 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 9 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 9 2 0 0 0 0 7 15 1 0 0 0 0 8 12 1 0 0 0 0 8 14 2 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 13 16 2 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 22 1 0 0 0 0 20 46 1 0 0 0 0 21 23 2 0 0 0 0 21 47 1 0 0 0 0 22 24 2 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 M END > 8159868 > 0.8 > 3 14 10 6 16 4 9 5 13 11 8 15 7 12 2 1 > 31 1 -0.53 10 -0.14 11 0.14 12 -0.15 13 -0.14 14 0.08 15 0.03 16 -0.15 19 0.14 2 -0.81 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 0.27 33 0.15 35 0.15 36 0.15 4 0.41 46 0.15 47 0.15 48 0.45 49 0.15 5 0.14 50 0.15 51 0.15 6 0.41 7 -0.17 8 -0.14 9 -0.29 > 4.8 > 6 1 1 donor 1 2 cation 3 11 17 18 hydrophobe 6 15 20 21 22 23 24 rings 6 2 3 5 6 7 9 rings 6 8 10 12 13 14 16 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 007C827C00000003 > 69.6437 > 30.446 > 10 15 10231751210440904022 11089746 13 15285357353783879204 12422481 6 15410349770804389244 12633257 1 16988288693518519343 12760667 363 18131351916883680523 12892183 10 11383842588232727709 12969540 114 15140963963338052226 13690498 29 18334577962075037079 13862211 1 17846777387003730302 13941219 33 18201454553514828555 14211702 104 18058457500435730358 14251740 79 18335143093903831515 14251751 18 18409454708474770742 14251764 30 17971767815839673347 14849402 71 12894481414230429850 14910302 57 18337095830775765092 14931854 50 18337658733964614039 15064986 266 18410581656448786749 15183329 4 17894909586551644982 15188451 53 14548725245093748125 15250474 111 18189044314169547490 15348495 7 10303803285967849438 15880784 105 15984810575775726859 16994733 274 13335276695283989047 17349148 13 16845577521835870630 17780758 139 12823285810746907629 17870717 6 18334853918414164391 1813 80 15841559586944673480 18222031 100 17561075904654245256 18927931 339 17489874803929979260 19377110 9 14117505585020348810 193927 3 17775575234270783448 19784866 170 8430315745034032088 19958102 18 18334292033518375886 20028762 73 16774070795871458390 20281389 69 8142080945150524798 21307412 95 18339349877817689487 21401589 2 8430331155593072071 221357 26 18341324543826986261 221490 88 18341330097425409136 22393880 68 18259978262946764712 23198884 109 16225765220445478475 23379529 103 18267305507071195331 23522609 53 17701850827560378504 23559900 14 18338508737587712753 25122255 55 17774448183450044630 2838139 119 14851601090151787156 3117164 225 10231494977440952084 312425 54 14045750300671612518 314194 84 17846780715450390630 329604 57 18341617023058243158 3459 39 12180129830191175868 439807 62 18335145301369347858 44062 13 18410290285550531713 484985 159 18272377477676194715 4938544 92 14692581983264777483 5104073 3 17846502517633792296 531348 171 17969220028011281690 5486654 36 18272945929076293745 6669772 16 17770215282969739928 7495541 125 18131633409267074864 7970288 3 17489580169215841270 9862886 166 18410292527861362682 > 483.06 15.62 2.83 1.4 16.95 0.55 0.1 8.23 6.07 -2.58 -0.37 -1.49 -0.23 1.55 > 1029.852 > 269.5 > 2 5 10 $$$$