57413192 -OEChem-04192419133D 39 42 0 1 0 0 0 0 0999 V2000 3.7182 0.6930 0.3120 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4516 -1.7706 0.4694 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9756 0.5778 0.5919 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5904 3.0989 -0.3402 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1778 -0.9919 1.1880 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9988 1.4565 -0.1395 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3739 0.0922 0.2280 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3730 -0.9335 -0.3422 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7965 -0.2340 -0.2518 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0457 -0.4775 -0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9014 -0.2183 -1.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6079 -1.2168 -1.8101 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3638 0.8992 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7356 -0.8792 -2.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3014 1.9180 -0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0661 -1.4327 0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6818 1.3242 0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3526 -0.9857 0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6513 0.3539 0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0436 0.1682 0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4764 -0.7732 0.6544 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2301 -0.6687 2.5712 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3446 0.0759 1.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5325 -1.8803 0.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0227 -1.2475 0.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8170 -0.7357 -2.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9970 0.8097 -2.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1741 -1.7257 -2.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7394 2.1468 -0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8268 -1.1008 -3.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8525 -2.4951 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9461 2.3746 0.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3858 -0.0891 -0.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7090 0.9620 0.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9453 -0.9288 1.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2365 -0.9021 -0.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3010 -1.5999 3.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3218 -0.1407 2.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1126 -0.0596 2.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 20 1 0 0 0 0 2 18 1 0 0 0 0 2 21 1 0 0 0 0 3 19 1 0 0 0 0 3 21 1 0 0 0 0 4 15 2 0 0 0 0 5 20 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 10 13 1 0 0 0 0 10 16 2 0 0 0 0 11 14 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 14 2 0 0 0 0 12 28 1 0 0 0 0 13 15 1 0 0 0 0 13 17 2 0 0 0 0 14 30 1 0 0 0 0 16 18 1 0 0 0 0 16 31 1 0 0 0 0 17 19 1 0 0 0 0 17 32 1 0 0 0 0 18 19 2 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 M END > 57413192 > 0.6 > 1 7 5 11 10 6 2 8 3 4 9 12 > 27 1 -0.56 10 -0.14 11 0.14 12 -0.29 13 0.09 14 -0.29 15 0.54 16 -0.15 17 -0.15 18 0.08 19 0.08 2 -0.36 20 0.56 21 0.56 22 0.28 28 0.15 29 0.37 3 -0.36 30 0.15 31 0.15 32 0.15 4 -0.57 5 -0.56 6 -0.73 7 0.3 8 0.28 9 0.28 > 4.2 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 5 2 3 18 19 21 rings 6 10 13 16 17 18 19 rings 6 6 7 8 10 13 15 rings 6 7 8 9 11 12 14 rings > 22 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 036C0E4800000001 > 54.4069 > 51.05 > 10319926 262 18198052578897573874 10906281 52 18195835005134853581 11132069 177 18202007620268109109 11796584 16 17240201053854180027 11961588 58 11167928161318095282 12166972 35 17240204347819379940 12236239 1 17385726893493405027 12403259 415 17561361747887164832 12596602 18 18040990731640991608 12839892 36 18411972538463011082 12892183 10 18264755594321053114 13140716 1 18198625634470822187 13533116 47 17385443228779705888 13583140 156 18123157205424929768 13862211 1 18408884066387987387 13955234 65 16128103248008921630 14115302 16 17168154480401373467 14178342 30 18269283356648694081 14252887 29 18059592273032174119 15099037 37 18412542076711310188 15342168 16 16056305241888828392 15375358 24 18202290190735819351 15788980 27 17095243618338146679 16945 1 18338250257855180109 17349148 13 17530972358253695058 1813 80 16732985263530682686 18785283 64 17416392376183010872 19784866 240 16732984193819802578 200 152 16008748013295736221 204376 136 16486966328369367238 20600515 1 18410579512906372845 21033648 29 17561367262329709403 21069387 34 16081096965140905664 21267235 1 18336276703208001995 21304303 282 17465911914581877013 21637258 2 17022890264283491450 22079108 93 15841544215055896790 22182313 1 18059299738356518660 22224240 67 17346591997653824214 22854114 59 17346604070759238559 23175994 123 13479138968791792222 23366157 5 17754182199532590885 23402539 116 18341888610835836623 23532345 42 18342750619161430069 23557571 272 18271540688438038724 23559900 14 18126021372553144006 2838139 119 13183017441154423554 296302 2 15052018957134352103 3004659 81 18040445377625373190 4072396 5 18411698776962266079 4340502 62 16271929332602278127 465052 167 18410859892924853538 474 4 14836109001534422082 5104073 3 17774174383405941955 57100710 210 17895186667407540660 621550 34 17489311836959991966 6913067 236 18130779053718323031 7364860 26 18057056915457407389 7495541 125 17460334341692011659 81228 2 18122655793246272257 > 418.42 10.69 1.87 1.65 1.26 0.97 0.08 -1.91 6.98 -1 -0.57 2.77 -0.62 0.61 > 918.233 > 223 > 2 5 10 $$$$