22031 -OEChem-03282413063D 29 29 0 1 0 0 0 0 0999 V2000 3.3164 -0.0125 -0.2473 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9546 0.3269 0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9239 -0.4051 -0.7241 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5386 -0.1711 -0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8637 -0.0885 1.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8143 1.8587 0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2065 -1.9096 -0.9062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1402 1.0058 -0.7417 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2057 -1.1449 0.3568 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4762 1.2198 -0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5418 -0.9310 0.6958 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1769 0.2514 0.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0458 0.0157 -1.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6249 0.4190 2.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0092 -1.1659 1.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8905 0.1727 2.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8972 2.2159 0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6415 2.3651 0.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8227 2.2006 -0.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1596 -2.0626 -1.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2747 -2.4494 0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4405 -2.3916 -1.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0077 0.4829 0.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4478 0.3079 -1.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6149 1.7591 -1.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7454 -2.0659 0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9723 2.1383 -0.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0864 -1.6822 1.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2171 0.4180 0.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 13 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 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 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 9 11 2 0 0 0 0 9 26 1 0 0 0 0 10 12 2 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 M END > 22031 > 0.6 > 1 6 3 4 2 5 > 16 1 -0.99 10 -0.15 11 -0.15 12 -0.15 2 0.27 23 0.36 24 0.36 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 0.14 4 -0.14 8 -0.15 9 -0.15 > 2 > 5 1 1 cation 1 1 donor 1 7 hydrophobe 3 2 5 6 hydrophobe 6 4 8 9 10 11 12 rings > 12 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0000560F00000001 > 30.9368 > 25.372 > 10857977 72 18261115201088291409 11031198 65 17846786195295702668 12251169 10 18261105305067053152 12326174 3 17345766165790136982 124424 183 18188761756580762250 12524768 44 18335143098404013597 12696612 119 18260550068854082260 12932764 1 17603579733801390085 13839132 238 18263645069748244661 14648413 74 18410578379077406100 15219456 202 18340211786535828815 15775835 57 17676205728132735305 16945 1 18409720764191607071 17990270 104 18409731750702132492 19973954 147 18341337690980348597 20201158 50 18412827958408524767 20361792 2 13190607322285501610 20645464 45 18408888408409779119 20653085 51 13901642881996279483 20871998 184 18266467696670338975 21028194 46 18131348647928148112 22445834 79 17168414983078989473 230 275 18060412499979390832 23235685 24 18343015584241805928 23388829 49 17475233973725416831 23552423 10 17314235638444160613 2748010 2 18266737059438283540 369184 2 17749099007079523121 5084963 1 17774717687914758590 81228 2 17195706206153495894 > 241.97 4.6 1.64 1.11 0.68 0 0.3 -0.64 0.65 -0.23 -0.28 -0.37 0.16 0.55 > 490.444 > 143 > 2 5 10 $$$$