52542776 -OEChem-04202400033D 41 43 0 0 0 0 0 0 0999 V2000 6.2177 -2.3888 0.1056 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9203 2.0766 -0.2052 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4282 0.1299 0.2489 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4017 -0.4317 0.0978 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6421 1.0139 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2712 0.6034 1.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3817 0.3231 -1.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7837 0.8406 1.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8902 0.5699 -1.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8780 0.3206 0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6391 -0.7927 -0.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8518 0.7554 -0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3255 -2.1472 0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1530 -0.5650 -0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7821 -0.3129 0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2585 0.9910 -0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7145 -1.3704 0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6311 1.2728 -0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0824 -1.0969 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5325 0.2083 -0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8115 2.0949 -0.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0677 -0.4564 1.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8149 1.1724 2.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0039 0.6927 -2.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1863 -0.7576 -1.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9900 1.9177 1.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1815 0.4776 2.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3558 0.0181 -1.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0946 1.6357 -1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2258 0.3100 1.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1599 1.3047 -0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3218 -0.8296 -1.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2635 -2.3991 0.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8861 -2.9472 -0.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5960 -2.1590 1.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3963 0.3885 -0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6660 -1.3597 -1.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5550 -0.5435 0.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3584 -2.3891 0.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9896 2.2894 -0.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5971 0.4206 -0.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 12 1 0 0 0 0 2 16 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 12 2 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 17 39 1 0 0 0 0 18 20 2 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 20 41 1 0 0 0 0 M END > 52542776 > 0.6 > 1 17 20 9 6 10 7 15 4 3 18 13 19 16 11 2 14 5 12 21 8 > 18 1 -0.18 10 0.27 12 0.2 15 0.23 16 0.04 17 -0.15 18 -0.15 19 0.18 2 -0.08 20 -0.15 3 -0.81 39 0.15 4 -0.57 40 0.15 41 0.15 5 0.18 8 0.27 9 0.27 > 4.2 > 6 1 3 cation 1 4 acceptor 3 11 13 14 hydrophobe 5 2 4 12 15 16 rings 6 15 16 17 18 19 20 rings 6 3 5 6 7 8 9 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0321BD3800000001 > 27.1355 > 30.518 > 10 15 15195558005528583698 10366900 7 16877944918958647448 11089746 13 12685091522592868446 12107183 9 17622736314401733329 12166972 35 18412547621635720600 12236239 1 18131354098231415584 12596602 18 17988925565524607394 12616971 3 16415189105000752129 12916748 109 15698004024400896312 13073987 5 18272651238390507576 13167823 11 18411981381926643751 13288520 33 18410012148522948429 13533116 47 18343020012643180272 13668630 136 18409449167698186638 13685833 64 18408886226234102827 13862211 1 18335420107110991866 14251740 57 17703238291507966086 14251764 75 12605677131231234346 14461889 52 18265328598597495680 15183329 4 18114173108915175265 15188451 53 17917426501755352419 15880784 105 18408889537706525433 17492 89 18125722284390558790 17834072 33 18413109484787822813 17844677 252 18335706017929297229 17857418 61 18342738537713961655 1813 80 18269569264727973900 18222031 100 18261111864020294752 19784866 240 18410859849822141285 200 152 18413107264527244161 20028762 73 18342737386774366710 20281389 69 10447932767426262799 20526848 3 7925912599495514023 20645477 70 18334012762170591318 21065198 48 18273221880340199160 21150785 3 18186810188535889398 21267235 1 18342178830877560934 21637258 2 18201711864994644015 221357 26 18040712554429297044 2215653 11 17530685402687562144 22224240 67 13183019623345689813 23035841 295 18342739620309535843 23402539 116 18410856556041583253 23522609 53 18195278613417970193 23536379 177 18409729560923218529 23559900 14 18337104691931457553 26918003 58 18201720665535503825 2838139 119 8286209318802736459 2871803 45 17748827393500763576 29717793 49 17675926503644892044 3004659 81 18259982669372356666 3472631 163 11602833384394167482 34797466 226 16588033419972295030 351380 3 18273492364374072039 4073 2 18041283282636758043 4325135 7 18259987102242589796 439807 62 18267867375658644367 46194498 28 17603585270299357932 465052 167 18343304777464580550 5104073 3 17989490714327380144 559249 180 18271525308866773281 5718773 13 18262232202192967738 59682541 35 18271232903488387002 59682541 52 13046221612317581266 59755656 215 17313100834949028251 7495541 125 17632856459894589672 7970288 3 18266457612288049266 999808 66 18041571347127789051 > 407.35 16.92 1.93 0.96 9.08 0.69 0.12 9.81 -1.31 -1.86 0.04 0.77 -0.18 -0.47 > 833.705 > 238.4 > 2 5 10 $$$$