56932092 -OEChem-05062418273D 49 50 0 0 0 0 0 0 0999 V2000 1.4429 2.7297 -0.1498 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5554 -2.4898 -0.2435 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1911 0.7282 0.4110 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6329 1.0468 -0.5658 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0287 -1.7861 -0.6181 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9565 1.3941 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8345 0.3771 -0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1115 1.6781 1.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8282 0.0930 -0.7442 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6183 0.5177 -0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8990 -0.7990 -0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0755 1.0570 0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6944 1.5289 -0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3655 -0.3037 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2953 -1.2907 -0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5233 2.7691 0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0815 -0.6614 -0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1028 1.9868 0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6839 -0.7403 0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3178 -2.8023 0.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4150 1.5494 0.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7052 0.1876 0.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6565 -3.3947 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6908 -3.3755 0.9021 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6384 2.1061 0.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0698 1.9717 -0.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1263 -0.3392 -0.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6885 -0.1454 0.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9923 1.1817 1.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6206 2.1382 1.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0438 0.7795 -1.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1561 -0.6649 -1.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6717 2.0556 -0.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1428 3.4976 0.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1415 2.4044 -0.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6810 3.3350 -0.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9020 -1.3023 0.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4023 -1.3124 -1.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9218 0.0046 -0.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7326 -1.5919 -1.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9022 3.0546 0.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9362 -1.7973 0.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4239 -3.6064 0.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2943 -2.3848 1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2105 2.2715 0.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7270 -0.1525 0.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7854 -3.8833 -0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6364 -3.8290 0.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6165 -2.9075 1.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 15 2 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 33 1 0 0 0 0 5 11 1 0 0 0 0 5 20 1 0 0 0 0 5 40 1 0 0 0 0 6 7 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 16 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 17 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 18 2 0 0 0 0 14 15 1 0 0 0 0 14 19 2 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 21 1 0 0 0 0 18 41 1 0 0 0 0 19 22 1 0 0 0 0 19 42 1 0 0 0 0 20 23 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 22 2 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 24 2 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 M END > 56932092 > 1 > 1 34 29 36 2 3 41 28 31 33 15 25 18 11 19 9 14 24 35 22 8 6 32 7 37 12 17 40 10 4 26 23 30 13 38 5 21 39 27 20 16 > 31 1 -0.57 10 0.11 11 0.11 12 0.09 13 0.47 14 0.09 15 0.47 18 -0.15 19 -0.15 2 -0.57 20 0.51 21 -0.15 22 -0.15 23 -0.29 24 -0.3 3 -0.81 33 0.4 4 -0.87 40 0.4 41 0.15 42 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.87 6 0.27 7 0.37 8 0.27 9 0.27 > 9 > 10 1 1 acceptor 1 2 acceptor 1 24 hydrophobe 1 3 cation 1 4 cation 1 4 donor 1 5 cation 1 5 donor 6 10 11 12 13 14 15 rings 6 12 14 18 19 21 22 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 21 > 0364B6FC00000001 > 67.17 > 50.77 > 10493431 412 18411136930815186405 1100329 8 18410292549199003704 11578080 2 16914517029577861290 12107183 9 18335129853041943050 12236239 1 17775000159208110157 12633257 1 18261096479405249050 13140716 1 18338789105301176352 13631057 29 18059285566003548231 14787075 74 18201714055216987889 14790565 3 18410294709267191636 15196674 1 18340768152715640565 20028762 73 18200305520751170975 21033648 29 18262498339050394397 21197605 99 18341335599658784471 21236236 1 18339077215095576071 22182313 1 18057628601311005790 23558518 356 17972039407536810010 23559900 14 18268142235293280520 335352 9 18411419493373522422 338550 245 18188495807742184278 350125 39 18121502624765932836 3680242 22 18263076635306410866 4073 2 18333735744631384587 4340502 62 18412830170232344605 474229 33 18411697699384300359 5104073 3 18264755727633851368 59755656 215 18411986832535580902 > 467.23 13.36 3.69 0.78 5.89 2.46 0.06 -7.1 1.6 2.62 0.58 0.41 0.05 0.12 > 973.64 > 265.5 > 2 5 10 $$$$