7515989 -OEChem-05112405103D 42 44 0 0 0 0 0 0 0999 V2000 -2.6123 -0.7266 -1.1948 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5161 -4.5523 1.1177 O 0 5 0 0 0 0 0 0 0 0 0 0 1.4611 -3.7115 -0.7845 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3251 1.1140 0.5890 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2649 0.1228 -0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4026 -1.2133 -0.5267 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6980 0.2733 -0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 1.1914 0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9925 1.2327 0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1113 -2.2886 0.5205 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7656 1.3123 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0429 0.0157 -0.5824 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6878 0.9794 0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6793 0.9487 1.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6687 1.5559 -1.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2562 1.3558 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0736 0.9888 1.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0630 1.5960 -1.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3831 -0.2368 -0.9171 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7124 1.7147 1.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8777 0.0070 -0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7620 -3.6528 0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3775 0.5049 -0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0487 1.4684 0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0809 -1.5590 -1.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4897 -1.1216 -0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0736 2.1576 0.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4615 -1.9415 1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9664 -2.4644 0.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1519 0.6944 2.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1327 1.7784 -2.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6109 2.1162 -0.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6184 1.6763 1.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6093 0.7640 2.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5903 1.8477 -2.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6473 -0.9877 -1.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4667 2.4698 1.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5784 -0.7665 0.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9698 0.0791 -0.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5707 -0.3209 -1.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4211 0.3249 -0.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8356 2.0355 1.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 2 22 1 0 0 0 0 3 22 2 0 0 0 0 4 7 2 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 10 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 8 9 1 0 0 0 0 8 27 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 22 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 12 19 2 0 0 0 0 13 20 2 0 0 0 0 14 17 1 0 0 0 0 14 30 1 0 0 0 0 15 18 2 0 0 0 0 15 31 1 0 0 0 0 16 21 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 23 1 0 0 0 0 19 36 1 0 0 0 0 20 24 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 23 24 2 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 M CHG 1 2 -1 M END > 7515989 > 0.8 > 1 24 4 16 3 17 26 20 25 6 7 13 10 15 12 22 23 8 19 18 21 2 11 14 5 9 > 32 1 -0.08 10 -0.11 11 -0.14 12 0.04 13 0.23 14 -0.15 15 -0.15 16 0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.9 20 -0.15 22 0.91 23 -0.15 24 -0.15 27 0.15 3 -0.9 30 0.15 31 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 41 0.15 42 0.15 5 -0.09 6 0.14 7 0.33 8 -0.18 9 0.03 > 6 > 8 1 2 acceptor 1 21 hydrophobe 1 3 acceptor 1 4 acceptor 3 2 3 22 anion 5 1 4 7 12 13 rings 6 12 13 19 20 23 24 rings 6 9 11 14 15 17 18 rings > 24 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 0072AF5500000001 > 59.7234 > 40.724 > 10090160 65 18407755932992434837 102385 1 17758953723451607908 11036077 3 18409731763792976990 12107183 9 17478053757669039377 12236239 1 18335701675986379540 12516196 113 9871752394597975012 12549972 3 17842833597813943130 12597179 24 18113905961206176915 12788726 201 17689434210082478798 13533116 47 18130788924386599124 13540713 5 18057880239745470281 13631057 29 18270676610703184063 13968360 50 18334287661141201031 14739800 52 17631436904990304457 14790565 3 18337393837029279292 15183329 4 17203618072910012720 15849732 13 17967533497829178676 15927050 60 18412542128351878711 16752209 62 18049150361427469506 18222031 100 8646775494870902140 18335252 98 18334860525033896401 19311894 1 17338418421983378527 200 152 12535358899730874948 20554085 129 18131053944710661816 20567600 347 18411700988897005239 21033648 144 17750791241469599141 21033650 10 17629235734336220644 21054139 6 18270391806709756535 21360443 120 18335423461390837518 21421861 104 18193839241121916449 21424621 283 18342453781271902720 21781051 124 17896906380929472538 21796203 349 17547326331408760371 22224240 67 18410571816631115497 22956985 138 17972027042543042162 23366157 5 18189900803535855507 23402539 116 17988922296875822260 23569917 315 18410298042120141526 23598288 3 17680721620267847218 249057 3 18334580183649633548 25147074 1 18130208382094568927 340366 18 17968664938275378020 3411729 13 18340771429691473223 34797466 226 14996291288581119334 38695281 34 18131915948736805598 404807 14 15404468324536465990 4073 2 18196930192500826088 474 4 18408605868312840597 5104073 3 18198634242450570769 5385378 56 18338804411857822083 59755656 215 18060423495243498476 59755656 520 18343577469138186559 6138700 20 18342742880258253022 633830 44 18059283378879153621 6376802 90 17822004260980818511 7495541 125 11239706526842673221 9841814 1 18046625595173197419 > 481.04 15.02 3.43 1.14 0.09 6.6 0.01 -9.93 -0.35 -1.56 0.82 -0.07 -0.03 -0.97 > 1024.852 > 268.3 > 2 5 10 $$$$