95883 -OEChem-03282420103D 22 21 0 1 0 0 0 0 0999 V2000 3.0204 -0.0468 1.2068 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5752 1.3996 -0.6913 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9241 1.6716 0.2149 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4009 -0.5167 0.1965 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0668 -1.2860 1.2078 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0791 -0.2265 -0.7652 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3776 -0.6132 -0.4397 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0279 -0.0432 0.4301 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1641 -1.0373 -1.6795 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1164 0.4685 0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4526 0.2300 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0738 0.7018 -1.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5023 -0.9885 -1.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3414 -1.4918 0.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7013 0.7739 1.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1847 -1.3327 -1.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2364 -0.2117 -2.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6830 -1.8844 -2.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4046 -2.0532 0.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7238 -1.1916 1.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 0.6563 1.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4993 1.5612 -0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 21 1 0 0 0 0 2 11 1 0 0 0 0 2 22 1 0 0 0 0 3 10 2 0 0 0 0 4 11 2 0 0 0 0 5 8 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 M END > 95883 > 0.6 > 1 16 10 17 20 12 19 15 22 8 18 13 5 4 3 9 7 2 14 21 6 11 23 > 13 1 -0.65 10 0.66 11 0.66 19 0.36 2 -0.65 20 0.36 21 0.5 22 0.5 3 -0.57 4 -0.57 5 -0.99 7 0.06 8 0.33 > 4 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 9 hydrophobe 3 1 3 10 anion 3 2 4 11 anion > 11 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 0001768B00000001 > 11.9007 > 45.789 > 12932741 1 18340222846060811214 12932764 1 18337681823518665407 14390081 3 18335980883372844989 15310529 11 16773799173575766041 15775835 57 17676766479041828001 18186145 218 18271814458612444761 19973954 147 18200882781318785489 20201158 50 18342739615302191137 20645464 45 18407759248311470523 20653085 51 18128830667949037377 21040471 1 17749116560405289435 230 275 17846495933143010288 23552423 10 14691745216055332909 3248919 1 18060419114418813763 369184 2 18187358865727449185 5084963 1 18271541813666560111 57812782 119 18409441488449161471 > 197.92 4.85 1.3 1.19 1.77 0.26 0.2 -0.41 -0.08 -1.24 -0.32 0.33 -0.1 0.48 > 377.666 > 121 > 2 5 10 $$$$