53377396 -OEChem-04182413163D 50 52 0 0 0 0 0 0 0999 V2000 1.6806 -1.9137 -0.5064 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8522 -3.2531 1.1744 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4344 -0.6856 -1.1361 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9567 0.7631 -0.0292 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9053 2.8969 0.0766 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2054 2.0655 1.3361 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7230 -1.4568 0.7135 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5196 -0.6637 0.2057 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9096 -0.4673 0.5868 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5419 -1.0804 -0.6643 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5705 0.8495 0.9993 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7037 -0.0779 -1.8058 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7508 1.8289 -0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4410 1.1768 -1.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5178 0.3683 -0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1911 1.1707 -0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0117 0.2548 -0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4327 -0.2895 0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1517 -1.0618 -0.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4461 -1.7032 -0.8961 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8830 -0.1885 1.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6535 1.2888 -0.6185 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6588 0.5700 0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8279 -0.5203 0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3417 -1.7317 0.6621 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1761 1.8602 0.5872 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0525 -1.1681 1.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9564 -1.9373 -1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5342 -1.4686 -0.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5607 0.6256 1.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9977 1.3358 1.7984 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2535 -0.5484 -2.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7186 0.1970 -2.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7902 2.2479 -0.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3525 2.6795 0.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4722 0.9179 -1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4985 1.8912 -2.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1296 1.8006 -1.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1696 1.8292 0.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7990 -2.3702 -0.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3545 -2.2883 -1.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7734 -0.8243 1.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0857 -0.8091 1.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0818 0.6190 1.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6027 0.7425 -0.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7798 2.1470 0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4635 1.6623 -1.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2790 -2.2433 1.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0007 0.2325 0.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5622 3.7653 0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 24 1 0 0 0 0 2 25 2 0 0 0 0 3 15 1 0 0 0 0 3 20 1 0 0 0 0 4 18 2 0 0 0 0 5 26 1 0 0 0 0 5 50 1 0 0 0 0 6 26 2 0 0 0 0 7 18 1 0 0 0 0 7 25 1 0 0 0 0 7 48 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 49 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 19 2 0 0 0 0 17 23 1 0 0 0 0 19 20 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 M END > 53377396 > 0.8 > 1 74 5 58 15 86 87 63 84 45 56 3 46 20 44 57 72 42 25 16 14 59 34 37 8 33 80 61 13 83 7 32 31 70 2 62 23 28 29 36 35 85 73 89 39 79 6 10 22 55 24 78 77 19 17 53 54 11 43 30 51 90 66 26 88 12 52 64 68 18 69 9 49 48 27 82 81 67 50 21 47 75 4 41 40 65 38 60 76 71 > 22 1 -0.08 15 0.28 16 0.18 17 -0.18 18 0.57 19 -0.14 2 -0.38 20 0.46 23 -0.09 24 0.1 25 0.5 26 0.81 3 -0.56 4 -0.57 48 0.37 49 0.37 5 -0.65 50 0.5 6 -0.57 7 -0.49 8 -0.49 9 0.06 > 8 > 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 3 15 21 22 hydrophobe 3 5 6 26 anion 5 1 17 19 23 24 rings 6 3 15 16 17 19 20 rings 6 9 10 11 12 13 14 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 11 > 032E797400000001 > 74.0593 > 61.048 > 10554248 39 18186513298589900278 10835480 77 18338517555778115400 10906281 52 18270702916586158962 11089746 13 18334007315550738247 11545043 162 17822300132118303891 11646440 116 18201450193769179747 11796584 16 17458347459756657282 12166972 35 14261630650993776762 12236239 1 16702304542001855414 12516196 113 17775566442277537032 12596602 18 15339117948547923438 12788726 201 18270965643983416864 12838862 33 18271796965854681120 13402501 40 18408605851017017925 13533116 47 18200596896054467490 14681490 219 18271805671115106185 14931854 50 18341326687780727141 15142383 8 16950555572104212790 15183329 4 18410573976783257625 15238133 3 18260553346583918582 17780758 139 7925914794898717503 18608769 82 18261118526010774675 20281389 69 17676488358492331405 20715895 44 18333171669934510780 21033648 29 18187077395367790465 21279426 13 18337117782327397022 21709351 56 18342453777255854045 221357 26 18342172250671353645 22289505 5 18413107238514528996 22393880 68 18338504310341385863 23402539 116 18202847639004867883 23559900 14 18342455988620803065 24771293 8 17989199383055242456 2838139 119 18410852179158341109 3004659 81 18334019380751961860 3009799 131 18341893000244855856 335352 9 18412548739070262700 34797466 226 14836123295180002826 34934 24 18412829109987858914 4072396 5 18411411800944930194 4073 2 18187935013836530562 4169191 19 18270124633716276216 4340502 62 16732985319333356162 5385378 56 18115028481327139819 59755656 215 18409446959968490844 6009941 240 17603871126321863410 6328613 192 18187932836683587924 7226269 152 18410015437571352105 > 509.33 17.45 2.62 1.23 5.98 0.59 -0.13 -5.74 -4.7 0.01 0.61 0.75 0.1 0.79 > 1049.754 > 293.4 > 2 5 10 $$$$