70697710 -OEChem-04232420083D 54 57 0 0 0 0 0 0 0999 V2000 -6.3787 5.8807 -0.2299 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.8436 -1.8927 -2.8838 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1334 3.5124 0.7588 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9812 3.4312 1.0565 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2936 2.2605 2.3256 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.7557 -4.1180 0.2130 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7990 -0.7040 1.3633 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7230 -2.4154 0.7452 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1462 -2.4876 0.7111 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2965 -1.9681 -0.1230 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9450 -1.4702 -0.5371 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1205 -0.6432 0.1067 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5220 -2.3419 -0.5776 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0265 -1.6371 -0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -3.6534 1.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4332 -1.2872 0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3798 -3.3250 1.6321 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0670 -2.7181 0.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3796 -2.9525 0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9607 -1.5053 0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9663 -0.5046 -0.7032 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2876 -0.1361 -0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1364 -1.1648 -0.7089 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0361 0.5550 0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8911 -0.5956 -1.7435 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5440 1.2768 -0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0305 1.5237 0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8856 0.3730 -1.8795 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9554 1.4325 -0.9751 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8445 1.7479 -0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4923 2.1781 -0.4446 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1059 2.6566 1.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0934 3.1203 -0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7411 3.5505 -0.4296 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0416 4.0215 -0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4944 -0.6999 -0.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1119 -2.2003 -1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0962 -4.2926 0.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5527 -4.2211 1.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3847 -0.5845 1.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9450 -0.8137 -0.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9232 -4.2491 1.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2884 -2.7670 2.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5302 -3.5127 0.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0539 -3.0613 -0.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9549 -2.2178 -1.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1461 -1.1348 -1.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3589 0.6959 1.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6141 0.3163 -2.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7376 2.1764 -1.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6825 1.0695 0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4694 1.8404 -0.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1122 3.4712 0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9108 4.2396 -0.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 25 1 0 0 0 0 3 32 1 0 0 0 0 4 32 1 0 0 0 0 5 32 1 0 0 0 0 6 19 2 0 0 0 0 7 20 2 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 11 46 1 0 0 0 0 12 22 2 0 0 0 0 13 23 2 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 20 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 21 24 1 0 0 0 0 21 25 2 0 0 0 0 22 23 1 0 0 0 0 22 26 1 0 0 0 0 23 47 1 0 0 0 0 24 27 2 0 0 0 0 24 48 1 0 0 0 0 25 28 1 0 0 0 0 26 30 2 0 0 0 0 26 31 1 0 0 0 0 27 29 1 0 0 0 0 27 32 1 0 0 0 0 28 29 2 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 30 33 1 0 0 0 0 30 51 1 0 0 0 0 31 34 2 0 0 0 0 31 52 1 0 0 0 0 33 35 2 0 0 0 0 33 53 1 0 0 0 0 34 35 1 0 0 0 0 34 54 1 0 0 0 0 M END > 70697710 > 1.2 > 1 63 104 71 94 82 2 86 74 28 93 35 44 78 109 50 75 41 37 67 32 51 26 48 55 59 57 99 97 80 47 33 23 58 90 91 77 101 95 6 98 107 31 96 19 12 70 36 3 56 79 22 45 102 4 25 46 81 29 7 85 15 108 69 40 68 64 72 76 16 49 20 54 42 65 92 88 60 53 30 61 27 103 83 34 52 73 21 89 66 13 9 39 18 100 62 10 43 105 17 38 106 5 84 11 87 24 14 8 > 44 1 -0.11 10 0.83 11 -0.55 12 -0.71 13 -0.71 14 0.27 15 0.27 16 0.3 17 0.3 18 0.33 19 0.64 2 -0.18 20 0.57 21 0.12 22 0.23 23 0.14 24 -0.15 25 0.18 26 0.05 27 -0.14 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 -0.15 32 1.16 33 -0.15 34 -0.15 35 0.11 4 -0.34 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.34 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.57 7 -0.57 8 -0.81 9 -0.66 > 9.2 > 11 1 1 hydrophobe 1 11 donor 1 12 acceptor 1 13 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 5 10 12 13 22 23 rings 6 21 24 25 27 28 29 rings 6 26 30 31 33 34 35 rings 6 8 9 14 15 16 17 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0436C2EE00000001 > 88.6654 > 55.881 > 10055352 69 18411987924043206873 10454371 7 18343586227082956901 10864689 126 18266182738417038252 10951579 204 18337402594889524764 11007060 377 18409732876643038435 11146346 142 18123443044374295997 11476731 99 18342733014313088904 11621639 183 17760921141597946152 11761917 142 18409162246766287424 12013929 29 18197216945227582189 12857493 111 17686905325287164811 12888983 3 18129371760993952624 13782708 43 9007059062830099766 14294032 229 17676482835729171412 14512766 119 18334011701081691335 14556957 393 16343160089875413034 15082195 135 18059577923810630474 15289351 153 18336253618576600314 15400415 2 18263923233759123461 155225 6 18048318835033278533 16067689 134 18264777562409612789 16126227 98 18338240358926110465 16728433 281 18336277798936872404 16993089 31 14476662158272736149 19053607 189 18339910533245114242 19304144 158 18058161920617107506 19438510 23 17967535653396391979 20058555 10 18409728426777682189 20691028 202 18334858269153141181 20737093 269 16336622561330930032 21353434 59 18113616811186588724 21424621 283 18260271832551939491 21774942 28 18408885140467298062 23191077 185 18339630213678974315 23516275 100 17979907538463465728 23569914 152 17554059740574854822 23569914 2 17485890238632635112 2838139 119 18410852153114925706 32027 91 9222642490496890243 3918712 181 18262503832982991613 42767 28 18272375235075278384 437795 171 17681548131058862525 44249763 50 17916011550929712698 44575985 47 18045478847753199992 44880568 143 18272655653299928439 50677037 204 18187359922463887205 5265222 85 18412543185646140561 5776283 40 18410573990322638569 6058803 2 18117254997138689963 636775 72 18265050404844442864 6441014 3 12285969283659731681 > 664.65 25.46 6.91 1.54 6.73 4.46 -0.38 29.79 -6.33 -9.89 1.94 4.11 -0.15 3.36 > 1412.485 > 377.4 > 2 5 10 $$$$