24790375 -OEChem-04232406153D 70 74 0 1 0 0 0 0 0999 V2000 -4.1328 -5.0372 0.9230 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.1398 1.9136 2.2125 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5100 1.7760 1.0432 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8670 1.5578 -0.5004 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1334 -1.7595 -1.6395 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1456 -4.1407 -0.6535 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3636 0.3898 -1.2226 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2053 1.6867 1.1416 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2459 -0.2197 -0.2116 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8610 1.6371 -0.7109 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3880 2.3062 -0.1748 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5310 1.7935 -1.0931 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0128 0.4581 -1.7090 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5170 2.4656 -1.8248 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8479 1.9298 1.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9643 1.0913 0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7025 1.6814 -0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2574 -0.6692 -1.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8507 -0.7697 -1.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3988 3.6007 -1.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0432 1.4387 2.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3379 -1.0038 0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0526 4.3315 -2.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6184 4.5972 -0.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8527 -1.1511 -2.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6197 -1.5212 -0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6704 0.0450 2.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1839 1.5157 3.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1508 2.4970 2.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6238 -2.2839 -2.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3910 -2.6541 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2226 -2.3921 0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5184 -0.3798 0.6784 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3929 -3.0355 -0.9073 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2883 -3.1562 0.8243 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5839 -1.1438 1.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4689 -2.5320 1.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8563 -4.8629 0.5424 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4154 3.3923 -0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7580 2.5224 -1.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9205 0.5791 -2.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7542 2.8664 -2.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1455 1.8126 -2.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2299 3.2022 -0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3009 4.7942 -3.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7238 5.1208 -2.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6466 3.6407 -3.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7360 4.9821 -0.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3476 4.1840 0.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2498 5.4666 -0.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0433 -0.5720 -3.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8711 -1.2336 0.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8983 -0.7302 2.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2847 -0.0819 1.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3177 -0.1595 3.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4291 0.7232 3.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7419 2.5056 3.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 1.3495 4.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 2.4156 1.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7309 3.5094 2.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7286 2.4041 3.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4035 -2.5756 -2.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1639 -3.1873 0.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3021 -2.8988 0.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6559 0.6946 0.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5060 -0.6587 1.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3092 -3.1128 1.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0426 -4.2549 1.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8425 -5.2773 0.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5477 -5.7109 0.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 15 2 0 0 0 0 3 16 2 0 0 0 0 4 17 2 0 0 0 0 5 18 2 0 0 0 0 6 34 1 0 0 0 0 6 38 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 8 21 1 0 0 0 0 9 16 1 0 0 0 0 9 18 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 39 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 40 1 0 0 0 0 13 19 1 0 0 0 0 13 41 1 0 0 0 0 14 20 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 19 25 2 0 0 0 0 19 26 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 20 44 1 0 0 0 0 21 27 1 0 0 0 0 21 28 1 0 0 0 0 21 29 1 0 0 0 0 22 32 2 0 0 0 0 22 33 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 30 1 0 0 0 0 25 51 1 0 0 0 0 26 31 2 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 34 2 0 0 0 0 30 62 1 0 0 0 0 31 34 1 0 0 0 0 31 63 1 0 0 0 0 32 35 1 0 0 0 0 32 64 1 0 0 0 0 33 36 2 0 0 0 0 33 65 1 0 0 0 0 35 37 2 0 0 0 0 36 37 1 0 0 0 0 36 66 1 0 0 0 0 37 67 1 0 0 0 0 38 68 1 0 0 0 0 38 69 1 0 0 0 0 38 70 1 0 0 0 0 M END > 24790375 > 1 > 2 7 9 3 6 1 8 5 11 4 10 > 39 1 -0.11 10 0.36 11 0.06 12 0.06 13 0.44 15 0.57 16 0.57 17 0.57 18 0.69 19 -0.14 2 -0.57 21 0.3 22 0.12 25 -0.15 26 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.08 35 0.11 36 -0.15 37 -0.15 38 0.28 4 -0.57 5 -0.57 51 0.15 52 0.15 6 -0.36 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 7 -0.66 8 -0.42 9 -0.24 > 6.6 > 13 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 20 23 24 hydrophobe 4 21 27 28 29 hydrophobe 5 7 10 11 12 13 rings 5 7 9 10 16 18 rings 5 8 11 12 15 17 rings 6 19 25 26 30 31 34 rings 6 22 32 33 35 36 37 rings > 38 > 4 > 0 > 0 > 0 > 0 > 1 > 4 > 017A456700000002 > 154.2375 > 66.675 > 11578080 2 18337956662834785812 11763715 3 16226594175404661140 12058002 1 17756100653880746892 12156800 1 17824812348093288443 12293681 25 18336527370827306789 12422481 6 18200581618291111770 12788726 201 17894911854110326121 12977781 61 18265876004436615457 13140716 1 18127701434846983605 133893 2 16844139325998521624 13636023 51 18272374200167286763 13692114 37 17972868174045498333 14020679 6 17411346408122697249 14725015 67 18264212426877019731 15664445 248 17971768906333896933 15775530 1 18270103631009453757 18681886 176 17689450698620073245 20028762 73 17478618265910352439 20739085 24 17904486555909813621 20775530 9 18341062834437783327 21033648 29 17773888665391491089 22182313 1 18340757157367767797 22223350 30 18048029671167919771 23419403 2 18130501920901320581 23523788 1 18335687386741119066 23559900 14 18339092570141573647 25222932 49 17026845383528551651 25223398 141 17753910320051045885 35225 105 16978939627999799562 613672 6 18262513836135767503 7288768 16 16339458210392196872 9981440 41 17410438430440179664 > 743.67 9.51 6.65 2.64 8.3 2.72 1.17 9.11 4.2 1.49 -1.7 -2.62 -1.43 4.73 > 1620.042 > 416.3 > 2 5 10 $$$$