31970307 -OEChem-04182419023D 40 42 0 0 0 0 0 0 0999 V2000 5.7193 -3.5220 -0.0742 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8303 -2.4278 0.9036 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0992 0.5572 0.1786 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9379 2.5262 -0.1200 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7509 0.4693 0.1185 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9904 1.2192 -0.0466 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3806 1.8163 0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0396 2.1912 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1152 -1.5506 0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0985 -2.3817 -0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3771 2.7920 0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3050 3.5419 -0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0431 -0.0660 0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.4185 -0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0324 4.1428 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1922 0.2140 -0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6914 4.5177 -0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7929 -3.7566 -0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3343 -1.9151 -0.9759 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5879 -3.9242 0.5586 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4914 0.2530 0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6749 -0.9804 -0.5914 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2729 -0.9024 0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4565 -2.1357 -0.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7554 -2.0968 -0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0010 -0.2128 0.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4361 2.5924 0.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6678 0.2640 0.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3144 3.9187 -0.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8071 4.9038 0.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4247 5.5699 -0.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4205 -4.5860 -0.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0997 -1.2129 -1.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8869 -2.7506 -1.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9990 -1.4189 -0.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1161 -4.8537 0.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9126 1.1716 0.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6855 -1.0529 -1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2830 -0.8577 0.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0438 -3.0576 -0.9881 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 9 1 0 0 0 0 2 20 1 0 0 0 0 3 13 2 0 0 0 0 4 14 2 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 15 1 0 0 0 0 11 27 1 0 0 0 0 12 17 1 0 0 0 0 12 29 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 15 30 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 31 1 0 0 0 0 18 20 2 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 23 1 0 0 0 0 21 37 1 0 0 0 0 22 24 2 0 0 0 0 22 38 1 0 0 0 0 23 25 2 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 M END > 31970307 > 0.8 > 1 23 25 32 33 2 29 24 4 34 8 28 5 21 18 30 3 27 12 31 19 11 13 26 20 16 14 22 17 6 7 9 10 15 > 37 1 -0.18 10 -0.18 11 -0.15 12 -0.15 13 0.71 14 0.54 15 -0.15 16 0.09 17 -0.15 18 -0.15 19 0.18 2 -0.08 20 -0.11 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.18 26 0.37 27 0.15 28 0.37 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 5 -0.55 6 -0.55 7 0.12 8 0.12 9 -0.05 > 6 > 7 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 5 2 9 10 18 20 rings 6 16 21 22 23 24 25 rings 6 7 8 11 12 15 17 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 01E7D40300000001 > 76.0741 > 35.525 > 10050765 1 18338517418951117630 10483366 6 18265882576754904797 10693767 8 17983838246226732239 10940486 97 18045517322218021164 11014199 57 18409736183377680058 11056379 131 18267596710597101228 11135926 11 18048039854456731564 11719270 70 17546719817116641385 12107183 9 18269292304083463019 12293681 25 18050533474236206741 12553582 1 18193577746359602449 12788726 201 18333447638510226626 12969540 37 18048595116513534525 12990986 174 18410293588570286450 1361 2 16032679249111148971 138480 1 15672104649803616585 14444916 359 17404883457172808888 1454969 45 18122903394443900728 14659021 117 18336540534833613938 14844126 61 18263648359534788842 14863182 85 17616256226554660828 14866123 147 18340491041747514697 15042514 8 18338801113529180025 15250474 111 18116992175082879178 15320467 1 17689999355012517050 15352361 1 18338797917635531919 15400415 2 17545883733777876052 15927050 60 17620189828899167501 16719943 64 17905328420933759962 17492 89 18411135810509178180 19301676 85 18410284822875631295 19315092 285 16915087671817806771 19930381 70 17833551576081215411 20775530 9 18340777025801764482 21133410 171 17614507754016981403 21133410 52 17335605893193358622 21133410 58 18124298661715135247 21478907 32 18410856568636204905 22849339 104 17980503181991508124 229767 44 18270135504615606233 23559900 14 17979066416989788449 23572383 38 18266445667376746546 255183 313 18054807095829452609 3004659 81 18042115612949526990 325973 47 18337393867299856634 3421961 26 18124312976375856033 3882209 13 17908103858807781518 4015057 19 18122613114763128119 4280585 95 18335971060550465840 463206 1 18262523705343022267 5309563 4 18195813100553867182 56633871 153 18340780290467559107 58902169 19 17246148158569696838 613672 6 18266163105831540290 6433294 58 17761778763949461667 653340 110 18339351956117415890 7970288 3 18339357577691743687 9709674 26 18411140233956279890 > 498.51 11.51 6.66 0.75 9.77 2.8 0 -13.28 -0.82 -4.35 0.14 -0.17 -0.3 0.03 > 1060.999 > 278.4 > 2 5 10 $$$$