46889667 -OEChem-05032419523D 72 74 0 0 0 0 0 0 0999 V2000 0.6017 -2.6703 0.6078 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.1678 3.0753 -1.2621 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1775 1.4374 -2.6921 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.7346 1.5694 -1.1882 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1607 -3.2810 1.3745 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.2449 -3.1495 0.7689 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6877 -3.2806 -0.7350 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1841 0.5559 2.9709 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5109 -2.5704 1.4034 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4720 2.7474 -2.7055 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1805 1.2961 0.7733 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5461 -0.2030 0.2240 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8622 1.0922 1.3018 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9054 1.5208 2.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8834 0.8180 1.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4237 1.0841 2.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9674 3.0673 2.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3263 1.0780 3.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9899 -0.5727 1.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6659 1.5698 0.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5605 0.8761 0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9345 -0.0632 -0.3604 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8790 -1.2116 0.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5547 0.9309 -0.4386 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1877 0.1760 0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5098 1.9189 -0.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6612 -0.4598 -0.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0577 -0.6176 -1.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2713 -0.4254 -0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5535 1.4193 1.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4307 -0.1701 1.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9566 -0.6789 -1.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9180 0.4996 -2.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3917 1.7338 -1.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9925 -2.6988 0.4624 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2461 -1.4251 2.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6757 1.7631 -1.7003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2987 -1.8588 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6798 -0.0585 -2.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6361 -2.4183 -1.7601 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2550 -0.6180 -3.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9131 -1.7979 -2.9785 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1550 3.4751 2.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9079 3.4063 2.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9140 3.5812 1.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7406 1.6080 4.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1720 0.0087 3.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3842 1.2967 3.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3678 -1.1647 1.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6103 2.6518 0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2094 1.2093 -0.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2245 2.2320 -1.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0230 2.8287 -0.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5779 -1.5372 -1.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1215 -0.8785 -0.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3537 -0.9580 -1.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5430 -1.1778 -1.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3307 2.1652 2.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4737 -0.1157 1.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2674 0.7226 1.9823 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8716 0.7544 -2.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3065 0.1435 -3.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9411 -1.4227 3.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2244 -1.5019 2.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7489 1.5640 -1.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3168 2.1747 -0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1939 0.8519 -2.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1554 -3.3387 -1.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4680 -0.1368 -4.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6406 -2.2337 -3.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3878 -3.3497 1.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9698 3.5380 -2.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 0 0 0 0 2 34 1 0 0 0 0 3 34 1 0 0 0 0 4 34 1 0 0 0 0 5 35 1 0 0 0 0 6 35 1 0 0 0 0 7 35 1 0 0 0 0 8 16 2 0 0 0 0 9 36 1 0 0 0 0 9 71 1 0 0 0 0 10 37 1 0 0 0 0 10 72 1 0 0 0 0 11 16 1 0 0 0 0 11 21 1 0 0 0 0 11 26 1 0 0 0 0 12 25 1 0 0 0 0 12 28 1 0 0 0 0 12 31 1 0 0 0 0 13 25 2 0 0 0 0 13 30 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 23 1 0 0 0 0 19 49 1 0 0 0 0 20 24 2 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 30 2 0 0 0 0 22 29 2 0 0 0 0 22 32 1 0 0 0 0 23 27 2 0 0 0 0 23 35 1 0 0 0 0 24 27 1 0 0 0 0 24 34 1 0 0 0 0 25 29 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 56 1 0 0 0 0 28 33 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 31 36 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 32 38 1 0 0 0 0 32 39 2 0 0 0 0 33 37 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 38 40 2 0 0 0 0 39 41 1 0 0 0 0 39 67 1 0 0 0 0 40 42 1 0 0 0 0 40 68 1 0 0 0 0 41 42 2 0 0 0 0 41 69 1 0 0 0 0 42 70 1 0 0 0 0 M END > 46889667 > 1.2 > 1 55 67 44 87 32 83 23 29 75 59 35 82 76 53 70 20 51 69 84 37 52 65 42 54 31 14 85 48 79 47 72 66 6 86 46 22 28 17 80 38 73 62 30 43 21 81 71 16 5 45 50 36 78 58 24 13 57 40 3 8 61 34 25 77 74 26 27 4 49 9 10 64 63 41 2 56 68 7 33 19 60 11 15 39 12 18 > 48 1 -0.18 10 -0.68 11 -0.48 12 -0.84 13 -0.62 14 0.2 15 -0.14 16 0.57 19 -0.15 2 -0.34 20 -0.15 21 0.12 23 -0.14 24 -0.14 25 0.41 26 0.3 27 -0.15 28 0.37 29 -0.15 3 -0.34 30 0.16 31 0.37 34 1.16 35 1.16 36 0.28 37 0.28 38 0.18 39 -0.15 4 -0.34 40 -0.15 41 -0.15 42 -0.15 49 0.15 5 -0.34 50 0.15 56 0.15 57 0.15 58 0.15 6 -0.34 67 0.15 68 0.15 69 0.15 7 -0.34 70 0.15 71 0.4 72 0.4 8 -0.57 9 -0.68 > 13 > 10 1 10 acceptor 1 10 donor 1 8 acceptor 1 9 acceptor 1 9 donor 3 12 13 25 cation 3 14 17 18 hydrophobe 6 13 21 22 25 29 30 rings 6 15 19 20 23 24 27 rings 6 32 38 39 40 41 42 rings > 42 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 02CB7AC300000001 > 151.3091 > 50.746 > 10290309 65 18271253733574571775 10930396 42 17271968096944288586 11007060 377 18043260222161088098 11488393 25 15696057794409652630 11578080 2 18187932708003016935 12106331 60 17632305570330518280 12156800 1 14683203269766492203 12422481 6 17059510654208683202 131258 38 17404845442259640034 14114207 22 17679850523686233651 15324884 4 17843094134846704409 16067689 68 17896575381101772986 19958102 18 16128660747600741558 20587220 17 14853823096421035895 23559900 14 18270949232908532929 23569943 247 15194183526179125892 3383291 50 17203317923099138054 392239 28 15984813861462547898 57527295 17 17415819338258817117 57527358 35 18041561472248472805 6009941 240 18335410253844091554 70251023 43 13843121439969641481 > 790.02 15.67 3.54 3.18 16.31 0.49 -0.3 -0.61 -3.91 -2.83 0.58 -0.12 -0.97 1.84 > 1680.503 > 445.3 > 2 5 10 $$$$