49835976 -OEChem-05102406233D 46 47 0 1 0 0 0 0 0999 V2000 -2.1310 3.7744 1.7580 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.9721 1.7644 -0.5937 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8226 2.7711 1.1265 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.1850 -0.4977 -1.3471 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 -0.9434 2.0960 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2421 1.5116 -1.9962 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7780 2.7184 0.1438 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9540 0.2920 0.2530 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1864 -1.4337 0.3903 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8827 -2.0789 -0.5474 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0714 -0.8088 -0.1987 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6350 -2.6512 0.6749 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8321 -1.8041 -1.7212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0493 -1.0611 0.9002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4117 -3.9252 0.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3295 -1.7313 1.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2900 2.2884 -0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6243 -1.4025 0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2541 2.3942 -1.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9391 2.8780 -0.7404 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1836 -0.1321 0.6762 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2680 -2.3670 -0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7698 3.1233 0.6045 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3864 0.1736 0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4709 -2.0613 -0.8742 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0302 -0.7910 -0.7354 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1672 -2.8445 -0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5391 -0.4941 -1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3311 -1.9076 1.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9211 -2.8884 1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2976 -1.3284 -2.5504 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2572 -2.7339 -2.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6603 -1.1513 -1.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1768 0.2995 1.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7671 -4.6773 -0.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8132 -4.3503 1.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2592 -3.7306 -0.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2821 -1.5724 -0.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2473 -1.1885 2.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2844 -2.7983 1.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3444 2.1361 -2.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6926 0.6220 1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8414 -3.3596 -0.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8707 3.0330 -1.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8222 1.1624 0.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9722 -2.8117 -1.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 6 2 0 0 0 0 2 7 2 0 0 0 0 2 8 1 0 0 0 0 2 17 1 0 0 0 0 3 17 1 0 0 0 0 3 23 1 0 0 0 0 4 26 1 0 0 0 0 5 14 2 0 0 0 0 8 11 1 0 0 0 0 8 34 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 9 38 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 27 1 0 0 0 0 11 14 1 0 0 0 0 11 28 1 0 0 0 0 12 15 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 18 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 19 2 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 20 23 2 0 0 0 0 20 44 1 0 0 0 0 21 24 1 0 0 0 0 21 42 1 0 0 0 0 22 25 2 0 0 0 0 22 43 1 0 0 0 0 24 26 2 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 M END > 49835976 > 1.2 > 1 27 126 91 104 116 62 131 16 79 121 81 29 88 38 17 112 107 55 9 67 95 118 35 46 36 54 122 57 37 93 40 84 108 70 119 85 124 59 101 10 86 18 23 105 111 99 133 117 96 56 65 52 74 114 2 120 94 60 26 47 53 78 83 92 43 64 22 21 82 102 48 110 115 130 123 33 73 68 15 77 41 42 87 13 69 125 106 51 20 128 113 129 28 89 109 7 6 58 71 12 14 75 76 80 45 127 103 44 11 19 32 98 90 61 49 132 72 50 8 34 25 3 97 24 63 31 100 66 4 30 5 39 > 30 1 -0.06 11 0.42 14 0.57 16 0.44 17 -0.02 18 -0.14 19 -0.15 2 1.5 20 -0.15 21 -0.15 22 -0.15 23 0.1 24 -0.15 25 -0.15 26 0.19 3 -0.08 34 0.42 38 0.37 4 -0.19 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.57 6 -0.65 7 -0.65 8 -0.91 9 -0.73 > 9 > 10 1 1 hydrophobe 1 13 hydrophobe 1 15 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 5 3 17 19 20 23 rings 6 18 21 22 24 25 26 rings > 26 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 02F86FC800000001 > 36.0656 > 50.764 > 1100329 8 18050571746304561817 11513181 2 18129957688409737263 11578080 2 17988358149401265098 116883 192 18340493261807886494 12788726 201 18193290606495510974 14251757 17 18040702663451709645 14866123 147 18052540967972634169 15081414 286 18262526999672654309 15210252 30 17677336146245350028 15297060 5 17483950485805220929 17093844 170 18188482605002738413 17909252 39 18342749502871093558 20567600 299 18052815033904035653 20600515 1 17613674225618319616 20775438 99 17907269385849735295 20775530 9 18338809917879398636 20905425 154 18410862078736438988 21860390 5 18337110188882954822 22289505 5 18336259136812808639 23559900 14 18411972581407591355 238 59 17545325632213888129 244849 19 16984870118721427626 513532 50 17774153659972232945 59755656 215 18408323311415841228 70251023 43 18335983056336647131 7471813 234 18410289169054629318 > 513.87 9.66 5.27 1.58 6.19 2.55 0.01 -8.38 3.05 -1.71 -0.91 -0.21 0.42 -1.92 > 1022.387 > 308.2 > 2 5 10 $$$$