24790401 -OEChem-04252411093D 63 67 0 1 0 0 0 0 0999 V2000 3.3573 -5.2936 0.5883 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.4856 2.3668 1.6980 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1190 0.6895 -0.6179 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0985 2.5373 0.3939 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4486 -1.6878 -1.4277 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2430 0.2949 -1.3926 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4810 1.4994 0.8432 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2392 0.3125 -0.4172 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4721 1.6969 -1.1758 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8774 2.1910 -0.6959 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9065 1.2728 -1.4103 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1281 -0.0257 -1.7837 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2070 2.0276 0.7716 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9028 2.3909 -2.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9998 1.1221 -0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6911 1.5910 -0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 -0.5068 -1.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6722 -1.3130 -1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2139 1.3318 2.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4440 3.7771 -2.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4878 -0.1096 0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2211 -1.7654 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6256 -2.0472 -1.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5224 2.1271 2.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3577 1.8478 3.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5272 -0.1545 2.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7232 -2.9520 0.5699 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1277 -3.2338 -1.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6787 -1.4453 0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5157 0.8148 0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6764 -3.6862 -0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8974 -1.8565 1.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7345 0.4035 0.8625 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9254 -0.9321 1.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1025 -3.2851 1.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0675 3.2430 -0.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3066 1.7602 -2.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0938 -0.1200 -2.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6784 1.8119 -2.9944 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0599 2.4569 -3.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7885 4.3682 -1.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5464 4.3219 -3.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4427 3.7473 -1.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5124 -1.2003 0.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9864 -1.7029 -2.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2247 1.7297 1.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3326 3.1760 1.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0414 2.1127 2.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4481 1.2582 3.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1362 2.9189 3.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9237 1.7406 4.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0819 -0.3052 3.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1324 -0.5864 1.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6059 -0.7401 2.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3686 -3.2855 1.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8708 -3.7934 -1.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8871 -2.1810 0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4150 1.8552 0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5378 1.1215 0.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8811 -1.2398 1.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3633 -3.8732 0.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1956 -3.7042 1.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9050 -3.3939 2.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 13 2 0 0 0 0 3 15 2 0 0 0 0 4 16 2 0 0 0 0 5 17 2 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 17 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 7 19 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 37 1 0 0 0 0 12 18 1 0 0 0 0 12 38 1 0 0 0 0 14 20 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 19 26 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 29 1 0 0 0 0 21 30 2 0 0 0 0 22 27 1 0 0 0 0 22 44 1 0 0 0 0 23 28 2 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 31 2 0 0 0 0 27 55 1 0 0 0 0 28 31 1 0 0 0 0 28 56 1 0 0 0 0 29 32 2 0 0 0 0 29 57 1 0 0 0 0 30 33 1 0 0 0 0 30 58 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 33 34 2 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 M END > 24790401 > 0.8 > 1 6 3 8 5 2 4 7 > 38 1 -0.11 10 0.06 11 0.06 12 0.44 13 0.57 15 0.57 16 0.57 17 0.69 18 -0.14 19 0.3 2 -0.57 21 0.12 22 -0.15 23 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.11 32 -0.14 33 -0.15 34 -0.15 35 0.14 4 -0.57 44 0.15 45 0.15 5 -0.57 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.66 60 0.15 7 -0.42 8 -0.24 9 0.36 > 4.6 > 12 1 1 hydrophobe 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 4 19 24 25 26 hydrophobe 5 6 8 9 16 17 rings 5 6 9 10 11 12 rings 5 7 10 11 13 15 rings 6 18 22 23 27 28 31 rings 6 21 29 30 32 33 34 rings > 35 > 4 > 0 > 0 > 0 > 0 > 1 > 4 > 017A458100000001 > 133.212 > 61.599 > 10165383 225 18200883984437285732 10794284 68 16892870003833587296 11578080 2 18120090585564305556 11796584 16 17241054314069804459 12156800 1 15721959204874469658 12293681 25 18115848738449345557 12422481 6 18340470236351206002 12633257 1 17844231037694919904 12788726 201 17603305925700752773 13140716 1 18125157396810547813 14020679 6 17271709883346954992 14178342 30 17982729972237463415 14725015 67 18044659694548273963 15163728 17 11454731392809917330 15420108 30 17560228240833852758 15475509 84 17843132402282514585 15664445 248 17822869669903230589 15775530 1 18193819471250842189 1813 80 17749114417686282925 18681886 176 17974869550382790653 19315092 285 17988634212567013347 1979834 28 18338805631887425899 20028762 73 17908710879468132719 20691752 17 18195514012290562596 20739085 24 18044943608528144029 20764821 26 17472432422604567387 20775530 9 18265624186388932191 21033648 29 18131357436207157113 21421861 104 18040158392147417401 22182313 1 18263348205935666781 23419403 2 18126270952981498780 23559900 14 18335430028210820807 24893989 43 16088170321586658899 35225 105 17333596977663487082 392239 28 17702948178955779825 469060 322 18122316216025445357 5104073 3 18130244687811746883 5265222 85 18339920550243517104 58260988 521 18411415159624913762 6823239 73 18334867086293822755 7288768 16 16984032578465388240 > 687.81 9.82 5.26 2.51 13.3 5.02 0.75 6.12 5.72 -3.85 -0.11 -1.94 -1.63 3.46 > 1509.238 > 382.5 > 2 5 10 $$$$