9537612 -OEChem-05092410003D 54 56 0 0 0 0 0 0 0999 V2000 -8.4229 -0.7759 -0.5741 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.5272 2.2996 -0.1270 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0858 1.8118 -0.5339 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6240 -1.8692 0.6938 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2253 2.0646 -0.3768 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5931 0.2129 0.2791 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1733 -0.5041 -0.0722 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1240 3.4606 -0.7956 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9305 -0.2959 0.5737 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1500 4.4005 0.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5218 1.5818 -0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6378 -0.8369 -0.6664 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9730 1.3390 -0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5211 -0.6840 0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7976 -0.0796 0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2842 5.8607 -0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0097 -1.3897 -0.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6162 6.7651 1.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8887 -0.8565 0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1106 -0.5498 -0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1454 -2.7281 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3788 -1.0609 -0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4135 -3.2391 0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3329 -1.2980 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5302 -2.4055 0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5834 -0.7429 -0.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2361 -2.6441 0.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7320 -1.5303 -0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3846 -3.4315 0.4436 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6326 -2.8746 0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0475 3.7626 -1.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6817 3.5522 -1.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8499 -1.0905 1.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5340 0.4953 1.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6576 4.3132 1.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 4.0895 0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7205 -0.0486 -1.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0258 -1.6185 -1.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6505 6.1960 -0.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0733 5.9508 -0.8199 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5647 6.4746 1.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7054 7.8036 0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1674 6.7194 1.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7557 -1.8918 0.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0022 0.4992 -0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2814 -3.3844 0.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3405 0.4586 -0.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2482 -0.4118 -0.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5316 -4.2860 0.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5176 -2.8035 0.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6584 0.3060 -0.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2975 -3.1357 0.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3082 -4.4785 0.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5178 -3.5021 0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 11 2 0 0 0 0 3 13 2 0 0 0 0 4 14 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 7 19 1 0 0 0 0 7 24 1 0 0 0 0 7 47 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 16 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 12 17 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 14 15 1 0 0 0 0 15 19 2 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 20 2 0 0 0 0 17 21 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 20 22 1 0 0 0 0 20 45 1 0 0 0 0 21 23 2 0 0 0 0 21 46 1 0 0 0 0 22 25 2 0 0 0 0 22 48 1 0 0 0 0 23 25 1 0 0 0 0 23 49 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 50 1 0 0 0 0 26 28 1 0 0 0 0 26 51 1 0 0 0 0 27 29 2 0 0 0 0 27 52 1 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 M END > 9537612 > 1 > 1 33 71 69 49 20 40 18 62 68 61 77 45 11 48 51 60 6 78 54 37 58 38 17 25 39 15 22 12 30 67 57 10 47 66 41 56 32 70 28 4 55 34 35 63 76 65 3 46 53 52 27 23 21 43 2 9 16 73 64 72 75 5 26 14 74 13 59 8 29 24 19 31 36 42 50 7 44 > 38 1 -0.11 11 0.69 12 0.14 13 0.62 14 0.62 15 0.03 17 -0.14 19 -0.05 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.1 25 -0.15 26 -0.15 27 -0.15 28 0.11 29 -0.15 3 -0.57 30 -0.15 4 -0.57 44 0.15 45 0.15 46 0.15 47 0.4 48 0.15 49 0.15 5 -0.42 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.42 7 -0.6 8 0.3 9 0.3 > 8.4 > 10 1 1 hydrophobe 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 cation 1 7 donor 6 17 20 21 22 23 25 rings 6 24 26 27 28 29 30 rings 6 5 6 11 13 14 15 rings > 30 > 0 > 0 > 1 > 0 > 0 > 1 > 4 > 0091884C00000001 > 70.6394 > 50.746 > 10 15 11312055461302446727 10050765 1 18409166614758947108 10411042 1 18410293622576551396 10595046 47 18262241002976147630 11297750 10 18271795805754900768 11331351 85 18272928345432957125 11720765 8 18339924943135328577 12107183 9 18341626893299356217 12166972 35 17748830726348237846 12592606 108 18411696621844141327 12758862 56 18335135415119498011 13248334 5 18050849115329726856 13631057 29 18335702685946941114 13690498 29 18040428885188366223 13955234 65 17907304595590006025 14068700 675 18333734598444880748 14347332 77 18336264536204066182 14955137 171 18339359768425179895 15890870 6 18047479109198847948 15927050 60 17617101308751490994 16087824 20 18265895745251884101 16992752 21 18410867538457179804 17492 89 18049163560442576059 18681886 176 18340199790988064203 20238998 120 18411982468363907305 20771845 65 18342178920792578841 21049683 271 18342742970653396608 21267235 1 18335142012162857699 21304303 172 18342742871563193569 21716022 299 18042420169276257508 22224240 67 10592043557445071111 22311459 1 18122906434626618548 23522609 53 18121535468096534980 23559900 14 18337667650633062419 24771750 20 17393895384805471700 249057 3 18409728491714083007 283562 15 18261957323921390266 3004659 81 17967248723858901674 3103668 31 18115018590286690621 335352 9 18408039628900300207 3534868 343 18335154085463159364 3627633 1 18338798909815701541 437815 12 18334857242592660215 439807 62 18334575724772154902 4408954 87 17053615932603394065 5219985 9 18413671309486075915 58083652 198 18408891762911178049 59521099 67 18271239530360141425 5969126 39 18339919325407087710 6058803 2 17770226273885268151 6697151 62 18267279076459316255 6698420 124 17264974988385965352 6700243 42 17842308924625213172 77188 2 18411420652102835412 > 590.78 20.33 7.2 0.78 3.05 18.14 -0.01 -30.93 1.92 0.7 -1.84 0.08 0.27 0.13 > 1237.06 > 337.8 > 2 5 10 $$$$