4180160 -OEChem-05201321053D 40 42 0 0 0 0 0 0 0999 V2000 -5.5944 3.2594 0.8078 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0777 1.8986 -0.4411 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2121 1.0698 -0.2733 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7092 -1.5696 0.3916 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1366 -2.2576 -0.5838 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8229 -1.6202 0.4607 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9374 -0.5996 0.1845 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1486 0.5698 -0.0911 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5627 1.0460 -0.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2852 -0.2827 0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8787 1.5191 -0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3648 -1.1673 0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9287 0.6230 -0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6774 -0.7031 0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2171 0.4663 -0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5024 -0.0526 0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0719 -0.4549 0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4585 -0.9735 -0.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8238 1.2483 0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7949 -0.5771 -0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1604 1.6449 0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1458 0.7321 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8102 0.9725 -1.5634 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2086 -1.6720 1.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2096 -3.1198 -0.9562 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0760 2.5550 -0.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1719 -2.2046 0.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4833 1.4904 -0.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0822 1.9677 0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6146 -1.2287 -0.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1911 1.0282 -0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2544 1.5731 -2.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8524 -0.0708 -1.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8309 1.3594 -1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0302 -2.3935 1.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4261 -2.0296 2.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5906 -0.7057 2.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7724 -4.0984 -1.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7051 -2.7769 -1.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9133 -3.2698 -0.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 9 1 0 0 0 0 2 15 1 0 0 0 0 3 13 1 0 0 0 0 3 23 1 0 0 0 0 4 14 1 0 0 0 0 4 24 1 0 0 0 0 5 18 1 0 0 0 0 5 25 1 0 0 0 0 6 17 2 0 0 0 0 7 10 1 0 0 0 0 7 15 2 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 11 26 1 0 0 0 0 12 14 1 0 0 0 0 12 27 1 0 0 0 0 13 14 2 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 19 29 1 0 0 0 0 20 22 2 0 0 0 0 20 30 1 0 0 0 0 21 22 1 0 0 0 0 22 31 1 0 0 0 0 23 32 1 0 0 0 0 23 33 1 0 0 0 0 23 34 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 M END > 4180160 > 0.8 > 7 10 11 9 6 13 8 14 17 18 16 2 15 19 1 4 3 5 12 > 31 1 -0.18 10 0.23 11 -0.15 12 -0.15 13 0.08 14 0.08 15 0.44 16 0.09 17 0.54 18 0.08 19 -0.15 2 -0.08 20 -0.15 21 0.18 22 -0.15 23 0.28 24 0.28 25 0.28 26 0.15 27 0.15 28 0.37 29 0.15 3 -0.36 30 0.15 31 0.15 4 -0.36 5 -0.36 6 -0.57 7 -0.57 8 -0.49 9 0.04 > 6 > 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 5 2 7 9 10 15 rings 6 16 18 19 20 21 22 rings 6 9 10 11 12 13 14 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 003FC8C000000007 > 94.4712 > 40.684 > 10299344 5 18333734607013527598 10319926 262 18130496496715822073 10595046 47 18338236084442004101 10906281 52 18115325422485824810 11315181 36 18408042931655927189 11524674 6 16415481584374603743 11719270 70 18060417980796037078 12107183 9 17978508637934307851 12166972 35 18341053011821366137 12236239 1 18408886221939148697 12516196 113 18413388756794723664 13073987 5 18409729603229099089 13167372 99 18337674122484269080 13167823 11 18411697725043496671 13533116 47 18040712542419601418 13583140 156 17131825478538604631 13785724 45 17833831573885062666 14251764 18 18408888434385402169 15021287 119 17603590712049425269 15183329 4 18410576179890308413 15196674 1 18409729577406482627 15250474 111 18338505413404903367 15419008 42 17771627854198479197 1577012 14 18409168809470650880 16992828 155 18042120948107116133 17492 89 18121497114708189259 17844677 252 18342463694093175873 17857418 61 18409445903438288374 18681886 176 18200875196780905280 18927931 339 18130508634805389215 19489759 90 17775283846788992249 20028762 73 18410567363199156634 20281389 69 18335421244554840089 20511986 3 18339911654268527249 21033648 29 15841549643730821329 21130935 74 18412256230101756770 21236236 1 18411138052508577895 21267235 1 18339086012027075895 220451 1 18408608062861709292 23081809 10 18260548931019791682 23402539 116 18413103961871297981 23522609 53 18116175331937116572 23536379 177 18410012121830199633 23559900 14 18271236235819058025 23569943 247 17097197351384655507 24771293 8 18335420236081875884 3004659 81 18334580114581607094 32027 91 17557160410166731303 34797466 226 17275110573858592664 397830 11 16486113163075611234 4073 2 17968103065989619154 4214541 1 18412544314927133645 5104073 3 18409167731302056609 531348 171 18042111103766642431 559249 180 18410852132203935595 59755656 520 17385726890074326659 6327066 14 18193272985104973997 6328613 192 18334864926131144196 67856867 119 18339643472421904077 7226269 152 17988928817258553361 9965369 4 18409445856605130937 > 486.77 19.54 2.71 0.97 7.15 0.23 -0.05 -0.1 0.23 -4.07 0.01 1.09 0.14 -3.37 > 1035.866 > 276.2 > 2 5 10 $$$$