57398580 -OEChem-05042402033D 56 58 0 0 0 0 0 0 0999 V2000 3.5724 2.9670 1.4472 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.1577 1.6640 -1.2998 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0301 -3.6429 0.7291 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0765 -3.6548 -0.2253 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8403 -3.1406 -1.3779 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1250 2.2774 -1.0078 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8452 2.9239 -1.4802 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7602 0.8608 -2.4355 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7941 1.9119 -0.2909 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6769 0.6906 0.6030 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8184 2.1485 0.9878 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8208 0.1138 -0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0793 3.3547 0.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8681 0.9862 1.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1462 2.9771 -0.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0745 0.6733 0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3467 -0.9804 -1.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8902 -0.2889 0.9469 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4377 -1.9256 -1.5309 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7162 -1.6796 1.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9292 1.7252 0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6628 -3.1090 -0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3716 -2.7765 0.7176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1448 0.6557 -0.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3071 -0.6848 -0.5889 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7524 1.1545 0.9129 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0768 -1.5267 0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5222 0.3127 1.7158 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6844 -1.0278 1.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2506 -2.9600 -0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2938 2.4607 1.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2611 0.9159 -0.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4768 3.8048 1.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7794 4.1307 0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3907 0.0691 1.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2548 1.2680 2.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6988 2.6328 -1.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4192 3.8699 -1.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7664 -0.0992 0.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4878 0.2718 -0.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8946 -0.4867 -1.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5323 -1.5617 -0.5826 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9022 0.4491 1.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8796 -0.2222 0.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1115 -2.3348 -2.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3738 -1.3892 -1.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2126 -1.6795 2.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6608 -1.9064 1.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4345 0.3100 1.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7027 -3.5922 -0.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2651 -3.8590 -1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4136 -2.5054 0.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4135 -3.6924 1.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8429 -1.0999 -1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0036 0.6824 2.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2878 -1.6668 2.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 7 2 0 0 0 0 2 8 2 0 0 0 0 2 9 1 0 0 0 0 2 24 1 0 0 0 0 3 30 1 0 0 0 0 4 30 1 0 0 0 0 5 30 1 0 0 0 0 6 21 2 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 21 1 0 0 0 0 10 49 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 11 31 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 19 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 22 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 23 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 25 54 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 28 29 2 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 M END > 57398580 > 1.2 > 1 49 60 20 51 8 74 65 11 54 46 19 41 66 73 29 67 77 83 71 40 47 42 34 86 43 16 27 48 82 63 70 56 80 61 85 37 17 26 30 84 64 13 36 55 14 57 45 59 90 3 33 9 10 75 39 52 23 24 78 69 32 89 12 21 53 87 2 79 62 50 58 25 5 88 28 31 81 6 44 7 22 38 35 68 18 76 72 4 15 > 26 1 -0.11 10 -0.73 11 0.06 12 0.3 15 0.36 16 0.36 2 1.45 21 0.57 24 -0.01 25 -0.15 26 0.11 27 -0.14 28 -0.15 29 -0.15 3 -0.34 30 1.16 4 -0.34 49 0.37 5 -0.34 54 0.15 55 0.15 56 0.15 6 -0.57 7 -0.65 8 -0.65 9 -0.85 > 8.6 > 8 1 1 hydrophobe 1 10 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 6 24 25 26 27 28 29 rings 6 9 11 13 14 15 16 rings 7 12 17 18 19 20 22 23 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 036BD53400000001 > 50.7767 > 40.614 > 10042902 136 18265624182415296230 10622 236 18261955150356792691 10928967 22 18200597029013467775 11069576 57 18261120719931688260 117089 54 18337683035053754355 11763715 3 18266762258022673021 11796584 16 18116421549289676864 1200032 147 14476382920805298482 12422481 6 17632298934891233543 12623949 98 18271812311123561158 12633257 1 16128361684221633157 13533116 47 18412830191638655088 13583140 156 17986935398129375820 14211702 104 18408602552403292875 14251740 57 18411422804144532282 14429115 67 18411139125612209016 14848178 5 18408879655414116485 14848178 96 8574437517162786317 14950920 106 17632297830862923681 15001296 14 18335974337832558915 15183329 4 15502640629720125337 15475509 35 18128254682938606785 17349148 13 18113623378175181273 17492 89 18409449159139614728 17909252 39 18410300215530829290 19303781 99 18186516596618582555 19315092 285 18060421330606089192 19319366 153 17907018726598222373 21585480 29 17916285303080490935 23559900 14 18263360300764375920 23572383 38 18335692880008973299 25122255 55 18337392643296597307 25222932 49 18058727047501808668 312425 54 17988928838553405129 314194 84 18267588082070950985 34797466 226 15865194783879888245 3680242 22 18341907315792989303 373842 8 18338236097728579571 404807 78 17827929738831754482 44062 13 18188207581625796461 4435113 14 17606134015884090907 463206 1 18336830887581792707 50009960 94 18044067126204974506 5104073 3 18059861636338553073 6431902 208 18410568483668129863 7970288 3 18267022954838571083 > 577.79 15.7 4.83 1.67 18.08 2.44 -0.26 15.09 3.01 -3.59 -0.39 -0.44 -0.24 0.11 > 1180.05 > 336.2 > 2 5 10 $$$$