11976439 -OEChem-03282408543D 21 21 0 0 0 0 0 0 0999 V2000 -0.2170 2.3659 0.5288 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9718 -1.3930 -0.1567 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6260 0.8086 -1.4882 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2246 -0.5367 0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2760 -0.2835 0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7480 -0.1135 1.7015 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5181 -2.0444 0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7587 0.9899 0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0104 0.2190 -0.7003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1254 1.1488 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2963 -1.1994 -0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9159 0.0382 -0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8688 0.9605 1.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0893 -0.4888 2.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7453 -0.5358 1.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2394 -2.4171 -0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9969 -2.6468 0.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5908 -2.2497 0.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5885 2.1305 0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8684 -2.0971 -0.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9834 0.1382 -0.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 5 1 0 0 0 0 2 11 2 0 0 0 0 3 9 3 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 5 8 2 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 10 1 0 0 0 0 10 12 2 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 M END > 11976439 > 0.4 > 1 2 3 > 13 1 -0.18 10 -0.15 11 0.16 12 -0.15 19 0.15 2 -0.62 20 0.15 21 0.15 3 -0.56 4 0.34 5 0.17 8 0.18 9 0.36 > 1 > 4 1 2 acceptor 1 3 acceptor 3 4 6 7 hydrophobe 6 2 5 8 10 11 12 rings > 12 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00B6BEF700000001 > 39.3335 > 20.297 > 11206711 2 18193275427748440150 12138202 97 18040703779858304727 12423570 1 10840265492563129129 12524768 44 18272100365710841182 12897270 3 18413107264558600396 12932764 1 18186810209494027018 16945 1 18340775853565589466 17844478 74 17822874068191769233 20201158 50 18410004421154174502 20653085 51 16805897190476240924 23552423 10 18262526999730299702 23559900 14 18412263927157313326 25 1 17972309612809635965 2748010 2 18269557320033071806 353137 74 18192703454026667917 369184 2 18333735740394562746 5084963 1 18121784095136297010 5255222 1 17619352447203191120 528886 8 18343025492720678682 63268167 104 18271245014388988080 > 238.86 3.7 2.02 1.1 1.07 0.35 0.07 -0.35 -0.73 -0.08 0.15 -0.95 0.19 0.39 > 489.353 > 137 > 2 5 10 $$$$