103771 -OEChem-03292400383D 26 26 0 1 0 0 0 0 0999 V2000 -3.1434 -1.1795 -0.2559 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9004 -0.5144 0.1509 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7397 -1.0573 -0.7096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0585 1.0126 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6045 -0.4924 -0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2186 1.5703 0.8379 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0543 0.6652 -0.9664 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3817 -1.1347 0.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 1.1892 -0.6273 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6290 -0.6106 0.9507 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0891 0.5514 0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7087 -0.7610 1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 -0.8604 -1.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6961 -2.1523 -0.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1525 1.5119 0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1918 1.2975 -1.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1985 2.6650 0.8136 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1868 1.2545 0.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1516 1.2552 1.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8889 -0.9532 0.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0230 -2.1904 -0.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4537 1.1687 -1.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 -2.0389 1.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6607 2.0931 -1.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2418 -1.1068 1.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0605 0.9594 0.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 12 1 0 0 0 0 3 5 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 8 10 2 0 0 0 0 8 23 1 0 0 0 0 9 11 2 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 M END > 103771 > 0.6 > 1 8 9 4 11 10 5 15 3 2 13 14 12 6 7 > 16 1 -0.99 10 -0.15 11 -0.15 2 0.27 20 0.36 21 0.36 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 3 0.14 5 -0.14 7 -0.15 8 -0.15 9 -0.15 > 3 > 4 1 1 cation 1 1 donor 1 6 hydrophobe 6 5 7 8 9 10 11 rings > 11 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0001955B00000001 > 15.9444 > 20.297 > 10219947 1 17095518530689251166 11471102 22 17022900155529883144 12138202 97 15554151666769650212 12162725 195 18409446994486445731 12251169 10 18261675870145235177 12696612 119 18113905948252312964 12932764 1 17749672895992887631 13764800 53 17774737376450980297 13839132 238 17846224314863088525 14144814 61 18260263057643077059 15775835 57 18411426098120925185 16945 1 18186520973368935670 20281407 28 14779544565207320194 20711983 171 18273216391287267268 22802520 49 16199052520844711904 230 275 18058737875108911377 23402539 116 18058998597083229647 29004967 10 16443337672466327390 305870 269 18341334392245122182 3248919 1 18411130333851194279 5084963 1 18041268963094369566 > 221.39 5.38 1.54 0.99 1.88 0.16 -0.02 1.27 -1.27 0.62 -0.04 -0.2 0.05 -0.87 > 442.497 > 131.5 > 2 5 10 $$$$