53301729 -OEChem-04192418223D 54 57 0 0 0 0 0 0 0999 V2000 -5.5288 -0.3729 -3.4931 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.0861 3.4909 -1.3146 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3578 -2.7369 2.0678 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9564 0.7513 1.8455 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7054 4.4750 0.7181 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7976 -2.3771 1.1073 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4577 -4.3039 1.2252 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3151 -0.7262 1.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3829 -1.9569 1.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6616 -1.0157 1.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2029 0.6105 0.9335 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5583 -2.9609 1.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8038 -2.1687 1.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7811 -0.1252 0.9694 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1071 1.4153 -0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0155 1.1048 1.9537 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7095 -1.7315 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3956 2.7142 -0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8155 -0.1708 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5180 2.4038 1.8777 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2081 3.2085 0.7813 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2286 -1.6819 -1.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0308 -1.3765 0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8807 0.7295 -0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7092 -1.1141 -1.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0692 -1.2772 -2.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8713 -0.9716 -0.7802 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8398 0.6866 -1.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6684 -1.1571 -2.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3905 -0.9220 -2.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7338 -0.2569 -2.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7503 2.9105 -2.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5278 4.9032 1.8021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6749 -2.8781 1.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7305 0.9805 -0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2645 0.4934 2.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1416 2.7206 2.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4413 -4.7747 1.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2715 -4.9103 1.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2065 -1.9626 -1.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4220 -1.4025 1.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9886 1.4748 0.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8880 -1.8198 -1.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6794 -1.2455 -3.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8977 -0.6965 -0.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6692 1.3878 -1.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5835 -1.8882 -2.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4799 -0.2896 -2.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7424 2.6660 -1.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2686 2.0522 -2.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8966 3.6681 -3.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4437 4.3068 1.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9714 4.9283 2.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8347 5.9320 1.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 18 1 0 0 0 0 2 32 1 0 0 0 0 3 13 2 0 0 0 0 4 14 2 0 0 0 0 5 21 1 0 0 0 0 5 33 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 34 1 0 0 0 0 7 12 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 13 17 1 0 0 0 0 14 19 1 0 0 0 0 15 18 1 0 0 0 0 15 35 1 0 0 0 0 16 20 2 0 0 0 0 16 36 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 21 2 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 22 26 1 0 0 0 0 22 40 1 0 0 0 0 23 27 2 0 0 0 0 23 41 1 0 0 0 0 24 28 1 0 0 0 0 24 42 1 0 0 0 0 25 29 2 0 0 0 0 25 43 1 0 0 0 0 26 30 2 0 0 0 0 26 44 1 0 0 0 0 27 30 1 0 0 0 0 27 45 1 0 0 0 0 28 31 2 0 0 0 0 28 46 1 0 0 0 0 29 31 1 0 0 0 0 29 47 1 0 0 0 0 31 48 1 0 0 0 0 32 49 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 33 52 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 M END > 53301729 > 1 > 2 9 19 55 35 58 32 57 17 43 38 24 48 60 64 8 37 20 51 26 65 11 14 41 31 16 66 62 13 34 47 30 50 61 1 28 25 29 59 53 12 67 54 7 40 42 6 63 23 44 33 15 52 5 45 10 3 4 22 36 21 49 18 27 56 39 46 > 48 1 -0.11 10 -0.24 11 0.05 12 -0.07 13 0.57 14 0.57 15 -0.15 16 -0.15 17 0.09 18 0.08 19 0.09 2 -0.36 20 -0.15 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.11 31 -0.15 32 0.28 33 0.28 34 0.27 35 0.15 36 0.15 37 0.15 38 0.4 39 0.4 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.36 6 0.03 7 -0.88 8 -0.05 9 -0.09 > 7 > 13 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 1 7 cation 1 7 donor 5 6 8 9 10 12 rings 6 11 15 16 18 20 21 rings 6 17 22 23 26 27 30 rings 6 19 24 25 28 29 31 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 12 > 032D51E100000002 > 118.0364 > 66.056 > 10165383 225 17749389295836034047 10871710 139 18264224546551295528 11115154 58 18201706389433834853 11445158 3 16955113120436383069 11578080 2 16983167005390903051 12156800 1 17768544785350725141 12293681 160 18334286595688430234 12597179 24 12749308383634605499 12788726 201 18411412904091914944 13149001 5 17974845378327901850 13642711 20 18262503914307821982 13911987 19 18187931728328856670 140371 6 18192735529490845798 14955137 171 18196949970271550811 15210252 30 18041819767165348533 15324884 4 17767972296528653450 15849732 13 17774178880653412771 17357779 13 18270969045792524562 17492 54 17604137186191372189 20600515 1 17974265906114996888 20642791 239 17676487301862233844 21641784 216 18335133159596938045 21987440 362 16595280270867724980 22122407 14 14996864220149593118 23536364 44 18409165519710377461 23558518 356 18046903775598808099 3027735 51 18338802221424799686 3493558 16 13551480271416323926 3552219 110 16450438451713339778 46194498 28 17835510897101351191 5081480 168 18263915704612752373 5252454 2 18048891697438825552 > 651.63 10.16 5.05 2.91 6.36 5.74 -1.76 -3.67 -10.12 -3.68 2.7 -1.82 -0.28 -1.39 > 1426.955 > 362.8 > 2 5 10 $$$$