24820079 -OEChem-04252405183D 63 65 0 1 0 0 0 0 0999 V2000 5.9107 0.1281 1.2515 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.7685 -1.9327 -1.4052 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7551 0.8593 -1.3177 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6516 -1.8969 0.7537 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7377 1.7556 0.5760 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4512 -2.5891 -1.1094 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0065 -0.6338 0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4929 -0.7886 0.5881 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7226 -0.7062 1.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5421 -1.7273 -0.5405 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7593 -0.6631 -0.7406 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2443 -0.7852 1.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0720 -1.7599 -0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2226 0.7254 -0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7038 -0.3163 -0.5909 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2666 -1.6960 -0.6453 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8009 3.1417 0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5684 3.5971 -0.5749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6526 -1.9966 -0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2735 3.4085 0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9840 3.8040 -0.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2723 3.6840 0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4803 -0.9734 0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1328 -3.3044 -0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4932 4.0792 -0.5724 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7880 -1.2580 0.6264 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4406 -3.5889 0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2683 -2.5657 0.5567 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7735 3.9995 0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1070 -0.0539 1.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2882 -1.7708 1.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4759 0.1320 2.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3859 -1.6082 2.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1845 -2.7103 -0.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1931 -1.5962 -1.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2083 0.0734 -1.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6431 0.1599 1.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6883 -0.9312 2.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3848 -2.6224 -1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4848 -0.8762 -1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6684 -1.9108 0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0743 0.2437 -1.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9299 0.2212 0.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3198 1.5569 1.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9064 3.7239 1.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6981 3.3073 -0.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4979 3.0302 -1.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6829 4.6534 -0.8446 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3304 4.0088 1.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1716 2.3651 0.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0610 3.1726 -1.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8759 4.8379 -0.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2039 4.3272 1.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3861 2.6533 0.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1312 0.0536 0.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5086 -4.1195 -0.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5792 3.4164 -1.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3732 5.1002 -0.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8147 -4.6071 0.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2848 -2.8044 0.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9212 2.9928 0.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6376 4.2536 -0.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7436 4.6977 1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 6 1 0 0 0 0 2 11 1 0 0 0 0 3 14 2 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 41 1 0 0 0 0 5 14 1 0 0 0 0 5 17 1 0 0 0 0 5 44 1 0 0 0 0 6 16 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 8 11 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 13 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 15 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 20 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 25 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 26 1 0 0 0 0 23 55 1 0 0 0 0 24 27 2 0 0 0 0 24 56 1 0 0 0 0 25 29 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 M END > 24820079 > 1.4 > 1 10 112 59 37 71 87 75 57 122 101 68 64 40 38 34 114 53 108 110 124 82 63 102 74 49 100 13 20 95 125 58 2 55 117 31 33 93 81 62 8 120 51 70 80 123 73 9 84 111 61 115 24 89 72 99 78 105 3 65 116 56 119 39 16 106 109 90 28 85 25 76 60 113 94 41 88 12 121 54 91 50 45 52 98 29 23 104 107 77 97 26 44 79 6 92 47 83 7 69 96 11 103 66 36 30 21 17 22 86 48 4 18 67 32 43 42 27 5 14 19 118 46 15 35 > 26 1 -0.11 11 0.28 12 0.27 13 0.27 14 0.57 15 0.06 16 0.3 17 0.3 19 0.09 2 -0.22 23 -0.15 24 -0.15 26 0.11 27 -0.15 28 -0.15 3 -0.57 4 -0.9 41 0.36 44 0.37 5 -0.73 55 0.15 56 0.15 59 0.15 6 -0.51 60 0.15 7 0.06 > 12.8 > 11 1 1 hydrophobe 1 29 hydrophobe 1 3 acceptor 1 4 cation 1 4 donor 1 5 donor 1 6 acceptor 5 18 20 21 22 25 hydrophobe 5 2 6 11 15 16 rings 6 19 23 24 26 27 28 rings 6 4 7 9 10 12 13 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 017AB96F00000001 > 51.2134 > 55.82 > 10670039 82 18338250263041438094 1100329 8 18121786027998999229 12422481 6 18340497681451099769 12677640 9 17475229580306260270 13140716 1 18338526248591650849 13402501 40 17909541758002360272 15264996 154 18261407684467485558 16067690 210 17899968344956293768 16120349 306 17911240842695928944 17627616 140 18265613363392976340 17844677 252 18340488846750791902 17852330 134 18267283487997586495 17859628 97 17907022033828540933 19611394 137 18260556649535453042 20721686 56 18263362650153276000 21033648 29 17773012190740494714 21344244 246 18122892399332586503 23559900 14 18337660950161963315 373842 8 18409724080291955744 5104073 3 18265891346514153706 57091435 65 18338242664601206252 > 576.07 12.74 6.23 1.2 1.67 6.95 0.23 -6.06 4.51 6.9 -0.94 -0.79 -0.32 0.19 > 1173.549 > 338.6 > 2 5 10 $$$$