49837905 -OEChem-04182400103D 54 56 0 1 0 0 0 0 0999 V2000 -3.9588 -1.8585 1.9825 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0354 -1.0118 1.6943 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3824 2.2323 0.2517 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3871 -2.3285 -1.6855 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7752 -0.0450 0.4509 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6494 1.0772 0.1470 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0328 -0.4337 0.3353 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4741 2.7600 -0.1654 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3541 0.3115 -1.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8384 0.0302 -0.9081 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2122 0.0331 0.4947 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8958 0.2254 -2.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6527 1.7010 -0.4429 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8390 -0.9928 1.4255 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9681 1.0789 0.3311 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5051 0.8276 0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3317 -0.2480 0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4785 1.7814 0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3180 -1.3073 0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9228 1.6371 0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3149 -2.3115 -0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2788 -1.3161 1.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1681 2.9105 0.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9517 0.9244 -0.5626 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2726 -3.3246 -0.6429 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2367 -2.3294 1.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2336 -3.3336 0.3682 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4493 3.4223 0.4168 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1979 1.5250 -0.6411 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7190 -1.6370 -2.8872 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9095 -0.4314 -0.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3052 0.7557 -1.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6445 -0.9504 -1.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4277 0.9967 0.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9760 0.4040 -2.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7110 -0.7680 -2.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4146 0.9630 -3.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4642 1.7427 0.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7075 1.9603 -0.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0486 2.4738 -0.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3412 -0.9630 0.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4239 2.8583 0.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2898 -0.5565 2.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3991 -2.4868 2.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4105 3.5056 1.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8325 -0.0116 -1.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2762 -4.1110 -1.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9821 -2.3388 2.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9787 -4.1230 0.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6939 4.4092 0.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0268 1.0238 -1.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9198 -1.8113 -3.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6577 -2.0145 -3.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7947 -0.5607 -2.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 44 1 0 0 0 0 2 14 2 0 0 0 0 3 15 2 0 0 0 0 4 21 1 0 0 0 0 4 30 1 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 5 41 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 20 1 0 0 0 0 7 16 1 0 0 0 0 7 17 2 0 0 0 0 8 28 2 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 15 16 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 18 42 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 25 2 0 0 0 0 22 26 1 0 0 0 0 22 43 1 0 0 0 0 23 28 1 0 0 0 0 23 45 1 0 0 0 0 24 29 2 0 0 0 0 24 46 1 0 0 0 0 25 27 1 0 0 0 0 25 47 1 0 0 0 0 26 27 2 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 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 M END > 49837905 > 1 > 2 54 34 35 12 49 11 69 23 41 57 45 64 68 66 37 62 59 53 18 40 42 65 58 26 3 63 8 61 43 39 14 67 27 60 51 50 55 19 24 21 28 52 38 56 1 44 46 32 31 20 30 48 36 33 47 29 15 17 25 13 22 7 5 16 10 4 9 6 > 37 1 -0.65 11 0.36 14 0.66 15 0.72 16 0.14 17 0.13 18 -0.3 19 0.05 2 -0.57 20 -0.02 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.16 29 0.16 3 -0.57 30 0.28 4 -0.36 41 0.37 42 0.15 43 0.15 44 0.5 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 6 0.33 7 -0.57 8 -0.62 > 9 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 8 acceptor 3 1 2 14 anion 3 6 7 17 cation 3 9 12 13 hydrophobe 5 6 7 16 17 18 rings 6 19 21 22 25 26 27 rings 6 8 20 23 24 28 29 rings > 30 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 02F8775100000002 > 95.7397 > 60.958 > 10411042 1 18050283666549072330 10693767 8 17916874513376220302 10835480 77 18260543442342114533 11135926 11 18340771536838912665 11421498 54 16915967143728196584 11488393 25 17915208787477835982 11578080 2 17241318063489534268 11719270 70 18410567418821767168 11963148 33 18116716411795890490 12596602 18 15194991722849702827 12730499 353 18337962284888330160 13533116 47 18411411787490276993 140371 6 17694505841137043752 14347424 109 18269009626230897761 146900 427 18200885070567828048 14790565 3 17905611360573517712 14910302 57 17530680992468396775 15183329 4 17917706882533865149 16991971 28 18268999679340620158 17809404 112 17967820470184315923 19304671 126 17828446273622676789 20465049 17 18269572645141074476 20554085 129 18058151995111542424 23559900 14 17967536752970971707 23569914 152 17480583746435180845 25147074 1 18130793300389211697 25222932 49 18193003831466113355 255183 451 17985268470167157310 3178227 256 18339371880676495488 32027 91 18115585933585473659 3411729 13 18261391174460088904 4015057 19 18411409601979768441 4073 2 17968099754696272033 5104073 3 18335712611315721657 513532 50 14924239230840731102 59755656 215 18407761451851817756 > 573.98 15.95 3.88 1.73 28.13 0.06 -0.81 -2.74 -1.94 -7.97 0.12 1.76 1.24 1.04 > 1230.41 > 316.1 > 2 5 10 $$$$