52918504 -OEChem-04252413133D 61 64 0 0 0 0 0 0 0999 V2000 -1.4101 -3.3264 -0.8676 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.5842 1.1590 -2.4307 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3232 3.3020 1.6276 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5196 -2.5831 1.9845 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3582 1.9506 -1.0916 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0184 0.1814 -0.8994 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9069 2.2338 -0.4018 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7793 0.6448 0.7350 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6592 0.2137 0.3739 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4212 1.2755 1.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9639 3.2768 -0.7977 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1314 1.1867 -1.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2941 -0.9385 -1.7993 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5081 2.3616 0.8583 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4617 2.8248 -0.6664 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5401 -0.8004 0.7905 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -2.1811 -1.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0435 1.3283 2.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1604 -0.7497 2.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9544 2.4216 0.5747 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2936 2.8083 -1.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9121 0.3147 2.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1109 1.9852 -0.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1626 -2.1763 -1.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2648 -3.3409 -1.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2790 2.0019 0.6963 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6182 2.3885 -1.6644 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0961 0.0997 0.9756 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4917 1.5465 -0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3397 -1.1957 0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4779 -3.3315 -0.9515 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5800 -4.4959 -0.7015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1866 -4.4913 -0.6376 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3651 -2.3014 0.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6173 -3.5932 2.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1036 4.1851 -0.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1835 3.5561 -1.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3773 -1.0913 -1.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9806 -0.6869 -2.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8227 -1.6329 0.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8634 2.1520 3.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8459 -1.5380 2.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3279 2.4413 1.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9239 3.1183 -2.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3950 0.3573 3.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6056 -1.2777 -1.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3484 -3.3749 -1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6301 1.7281 1.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2486 2.3783 -2.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8449 0.8429 0.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1921 -0.0536 2.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3636 -1.5280 0.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2639 -1.0144 -0.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1315 -5.4008 -0.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0335 0.2900 1.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6683 -5.4003 -0.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5904 -3.2029 0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3323 -2.0029 0.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7869 -3.7752 3.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5822 -3.2658 2.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7941 -4.5246 1.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 12 2 0 0 0 0 3 14 2 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 29 2 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 8 55 1 0 0 0 0 9 10 1 0 0 0 0 9 16 2 0 0 0 0 10 14 1 0 0 0 0 10 18 2 0 0 0 0 11 15 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 13 17 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 19 1 0 0 0 0 16 40 1 0 0 0 0 17 24 2 0 0 0 0 17 25 1 0 0 0 0 18 22 1 0 0 0 0 18 41 1 0 0 0 0 19 22 2 0 0 0 0 19 42 1 0 0 0 0 20 26 1 0 0 0 0 20 43 1 0 0 0 0 21 27 2 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 23 29 1 0 0 0 0 24 31 1 0 0 0 0 24 46 1 0 0 0 0 25 32 2 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 30 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 30 34 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 32 54 1 0 0 0 0 33 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 M END > 52918504 > 1.2 > 1 123 27 22 53 117 55 62 140 125 92 115 67 106 132 139 136 61 93 78 30 89 39 87 112 68 109 45 110 141 120 82 96 65 58 48 70 18 118 128 105 134 75 69 50 124 46 119 52 19 40 10 127 126 102 99 133 81 111 138 16 86 121 66 101 54 131 8 85 88 13 31 116 79 72 33 41 98 80 94 114 113 84 43 107 23 103 44 100 122 129 64 83 2 49 97 5 59 42 3 56 21 57 37 17 47 74 26 4 135 91 24 71 63 11 130 95 12 25 6 73 36 104 35 32 76 108 9 34 15 60 137 7 38 28 29 77 51 14 20 90 > 47 1 -0.11 10 0.09 11 0.44 12 0.69 13 0.44 14 0.54 15 -0.14 16 -0.15 17 -0.14 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.09 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.3 29 0.54 3 -0.57 31 0.11 32 -0.15 33 -0.15 34 0.28 35 0.28 4 -0.56 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 49 0.15 5 -0.57 54 0.15 55 0.37 56 0.15 6 -0.48 7 -0.42 8 -0.73 9 0.12 > 10 > 10 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 6 15 20 21 23 26 27 rings 6 17 24 25 31 32 33 rings 6 6 7 9 10 12 14 rings 6 9 10 16 18 19 22 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 032778E800000001 > 91.5514 > 50.772 > 10794284 68 17756991474007718048 11443803 9 17969241065679152356 12422481 6 18341890844187292523 12925494 130 18054513505024234569 131258 38 17241309400340220426 13561361 72 18409171043086110723 13947930 73 18409161121315842770 14040221 275 18198036232436695002 15444296 8 16443888493031510503 15968369 26 18263635182522429093 19611394 137 17691676793624983698 20764821 26 18124309665029943951 20775530 9 17689728462612671004 21133410 38 17917701457626238799 21344244 78 17115753049576898986 23572383 38 18337103480639578661 24941158 1 16342880775203994086 354706 109 18193821679633781851 373842 8 18337396049638926683 392239 28 17560500876757344064 437795 96 18409448107585238443 4435113 14 17824569545825206363 44426695 316 17482300461542192275 463206 1 17979368460216577135 484989 97 18197790908200149342 50150288 127 10696832951185487619 59444896 2 17534624009097185588 86090 222 18341335500278008938 > 687.81 12.93 6.21 2.42 17.08 5.1 1.06 3.73 8.32 0.57 -1.22 -1.63 0.07 4.56 > 1468.812 > 388.7 > 2 5 10 $$$$