5281023 -OEChem-05042400473D 63 66 0 0 0 0 0 0 0999 V2000 3.7901 -1.5653 1.1559 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2772 -1.7631 2.4946 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8306 -2.4184 0.6224 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7628 -1.7370 -2.5919 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9449 -2.8985 1.5377 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2648 0.0701 0.9749 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5117 2.8005 0.1073 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8154 0.0656 1.4078 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6044 0.2543 0.0543 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9584 -2.0982 0.5907 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8274 1.3950 1.1917 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9335 0.4049 -0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2291 1.0816 1.3296 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5399 1.8046 -0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8685 2.4683 1.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4222 -1.6144 0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0919 4.1419 0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1530 -1.3178 0.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6404 -1.9485 -1.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0723 -1.3566 -0.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2756 -1.6913 -1.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5597 -1.9870 -2.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2531 -1.0444 0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8519 0.4689 0.5324 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6257 1.6358 0.6573 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6551 -0.5441 1.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2577 3.0098 0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2016 -1.8493 1.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6400 3.3608 -1.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9795 -0.5613 1.9897 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2860 4.7944 -1.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6953 -0.8624 -3.7155 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1012 -0.4988 -4.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7383 -0.3083 -0.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2154 0.3694 -1.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4276 1.0950 0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7996 0.8526 2.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9919 2.0463 -1.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3433 1.8121 0.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5973 2.5051 2.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0838 3.2011 1.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5327 4.4056 -0.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8684 4.2303 0.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3168 4.8885 0.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9895 -1.0546 1.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6316 -2.1813 -1.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7336 -2.2577 -3.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1768 3.1501 0.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7378 3.7246 0.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1306 2.6781 -1.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7170 3.2109 -1.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6836 -1.0339 2.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3609 -1.3033 1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7457 0.1946 2.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8110 5.5028 -0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2100 4.9683 -1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 5.0056 -2.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1788 -1.3737 -4.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1461 0.0546 -3.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3815 -3.6852 1.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6341 0.0007 -3.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6736 -1.3982 -4.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0870 0.1639 -5.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 1 16 1 0 0 0 0 4 21 1 0 0 0 0 4 32 1 0 0 0 0 5 28 1 0 0 0 0 5 60 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 17 1 0 0 0 0 8 11 1 0 0 0 0 8 26 1 0 0 0 0 8 30 1 0 0 0 0 9 23 2 0 0 0 0 9 24 1 0 0 0 0 10 23 1 0 0 0 0 10 28 2 0 0 0 0 11 25 2 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 20 1 0 0 0 0 18 45 1 0 0 0 0 19 22 2 0 0 0 0 19 46 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 22 47 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 29 31 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 M END > 5281023 > 1 > 1 37 58 74 30 52 62 72 29 42 46 57 70 26 38 51 64 27 2 69 76 68 33 47 28 34 66 4 78 20 23 49 36 40 18 31 60 67 59 63 65 22 50 71 45 14 8 73 43 17 48 56 21 16 77 25 32 3 53 61 24 54 6 10 35 15 75 41 44 5 39 19 55 9 7 11 12 13 > 33 1 1.45 10 -0.62 11 -0.71 12 0.36 13 0.36 14 0.27 15 0.27 16 -0.01 17 0.27 18 -0.15 19 -0.15 2 -0.65 21 0.08 22 -0.15 23 0.62 24 0.26 25 0.11 26 -0.15 27 0.18 28 0.39 3 -0.65 30 0.26 32 0.28 4 -0.36 45 0.15 46 0.15 47 0.15 5 -0.53 6 -0.85 60 0.45 7 -0.81 8 0.31 9 -0.57 > 8.2 > 11 1 11 acceptor 1 2 acceptor 1 3 acceptor 1 31 hydrophobe 1 4 acceptor 1 7 cation 3 9 10 23 cation 5 8 11 24 25 26 rings 6 16 18 19 20 21 22 rings 6 6 7 12 13 14 15 rings 6 9 10 23 24 26 28 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 005094FF00000001 > 63.7367 > 55.953 > 10763959 59 18126843798950558796 11285246 1 12247408924982413478 11578080 2 17459168755485591974 11582403 64 17620450443224321111 11595378 159 17968103005785937819 12160290 23 16485266560423351070 12403259 118 18343291561987672698 12633046 712 17825093819282095906 13583140 156 18265890246659497519 13692114 37 16010410376873830911 13965767 371 16737492019910958117 14251764 38 18267861679608804761 14840074 17 17915460704230548343 14950920 106 17968082128092564698 15336146 87 18335425659785852492 15961568 22 18337399351967390065 1813 80 15936414450466458079 21133410 90 17967251976119693917 21315764 268 18335986359292539441 21344244 78 16515979163277001439 21475661 188 18193550069437574116 21641784 216 17272826935367544295 21756936 100 18198620141708992554 21864079 5 18201710808580414738 23559900 14 18126299540342304206 24771293 8 18341063973706319641 27425 322 17980190887005325301 345986 75 13984665836699367709 4144715 1 18263374607374097650 5252454 2 17917426592208414616 57527293 21 18130520711995560099 5951187 136 17045696046994955237 7288768 16 17754169010357502968 > 629.61 12.59 4.68 2.93 3.26 6.13 -3.57 7.58 6.79 0.47 -0.98 -2.25 -1.57 1.75 > 1330.364 > 357.7 > 2 5 10 $$$$