22829045 -OEChem-04242408593D 49 52 0 0 0 0 0 0 0999 V2000 1.3058 0.5661 0.3581 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.2041 -2.4062 0.1378 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9512 0.9403 1.7154 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7897 1.3218 -0.7694 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2107 0.9536 0.1257 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5555 5.6033 -0.7827 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5523 0.2136 0.5403 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0323 -1.0203 0.1096 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6290 -2.8254 -0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9865 -3.1511 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1987 -1.4294 0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5641 -0.7074 0.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0130 -2.1126 0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2576 -0.4167 0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -3.8297 -0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3886 -4.4783 -0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0720 0.6810 0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0806 -5.1500 -0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4350 -5.4738 -0.5043 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5528 1.5725 0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7075 0.9231 -0.9291 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8272 0.5309 1.4519 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2854 2.4786 0.9738 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8208 2.0212 -0.8925 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0982 1.0150 -0.9839 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2179 0.6228 1.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8535 0.8650 0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2861 3.8332 0.6413 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8216 3.3757 -1.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5543 4.2817 -0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7952 1.2015 -1.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0488 0.6161 0.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3874 -3.6020 -0.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4390 -4.7575 -0.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4149 -0.1411 0.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6613 -5.9259 -0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7491 -6.5020 -0.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1381 1.0360 -1.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3548 0.3335 2.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8589 2.1410 1.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2670 1.3407 -1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5271 1.2029 -1.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8012 0.5030 2.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8586 4.5343 1.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2533 3.7117 -2.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5951 0.3829 -1.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4896 2.1741 -1.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8800 1.2415 -1.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9976 5.7354 -1.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 8 1 0 0 0 0 1 17 1 0 0 0 0 2 13 2 0 0 0 0 5 27 1 0 0 0 0 5 31 1 0 0 0 0 6 30 1 0 0 0 0 6 49 1 0 0 0 0 7 12 1 0 0 0 0 7 20 1 0 0 0 0 7 35 1 0 0 0 0 8 11 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 2 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 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 32 1 0 0 0 0 15 18 1 0 0 0 0 15 33 1 0 0 0 0 16 19 1 0 0 0 0 16 34 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 19 2 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 21 38 1 0 0 0 0 22 26 2 0 0 0 0 22 39 1 0 0 0 0 23 28 1 0 0 0 0 23 40 1 0 0 0 0 24 29 2 0 0 0 0 24 41 1 0 0 0 0 25 27 2 0 0 0 0 25 42 1 0 0 0 0 26 27 1 0 0 0 0 26 43 1 0 0 0 0 28 30 2 0 0 0 0 28 44 1 0 0 0 0 29 30 1 0 0 0 0 29 45 1 0 0 0 0 31 46 1 0 0 0 0 31 47 1 0 0 0 0 31 48 1 0 0 0 0 M END > 22829045 > 0.8 > 2 6 4 3 1 5 7 > 46 1 1.5 10 0.09 11 0.35 12 0.11 13 0.47 14 -0.14 15 -0.15 16 -0.15 17 -0.01 18 -0.15 19 -0.15 2 -0.57 20 0.1 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.08 28 -0.15 29 -0.15 3 -0.65 30 0.08 31 0.28 32 0.15 33 0.15 34 0.15 35 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 49 0.45 5 -0.36 6 -0.53 7 -0.6 8 -0.64 9 0.09 > 5 > 13 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 cation 1 7 donor 1 8 acceptor 1 8 donor 6 17 21 22 25 26 27 rings 6 20 23 24 28 29 30 rings 6 9 10 11 12 13 14 rings 6 9 10 15 16 18 19 rings > 31 > 0 > 0 > 1 > 0 > 0 > 1 > 6 > 015C57F500000002 > 114.2051 > 66.046 > 10165383 225 18271536312531399001 102385 1 18194960743679469647 10290309 65 18267026046581774665 10411042 1 17834960054661061515 105312 117 18411981334608468972 10940486 97 18262806280169269932 11014199 57 17905888432992049962 11049842 53 18118430396046636398 11056379 131 18339360885132578918 11059845 2 18122313871543157290 11445158 3 14274036432806757902 11763715 3 17685510031871470606 11796584 16 18342744018910045238 12107183 9 18118109296065746826 12422481 6 17751632148858068152 12788726 201 18189339150530396642 13009979 54 17899982934517345750 13540713 4 17683537135156837081 13617811 41 18266179616192312855 13690498 29 18195815300310079350 13757389 114 18337681900970566932 138480 1 17186440140798188427 140371 6 16827548026279441091 14117953 113 18339077215965962575 14202776 33 18114186371389629156 14294032 229 18412827972016483681 14363568 33 17546740248739330577 14508225 48 17837480114084611695 14713325 29 18335425685840655163 14790565 3 18338516322721315026 14849402 71 17115796510414582425 14955137 171 17758688024522882491 15021287 119 17240482525000179364 15042514 8 18051695743826047147 15230672 131 18337675201502580014 15297060 5 18270402668413795872 15326921 28 18339344276536796168 15439362 3 17905888076425875133 15664445 248 16753816984012458020 15927050 60 18270398274640873543 16988056 13 16823042725607683557 16992828 155 17822284661214425780 17980427 26 17909254794151956557 19309040 13 17910385096712488125 21033648 29 18271796917856018424 21033650 10 18189354488491535414 21133410 127 17754460045125534124 21796203 349 17395329113861470051 21987440 362 18046069259473998636 23559900 14 17840585130583928514 24771750 20 18124602981142013527 25019877 29 17988095473491562895 255183 313 18198927944693050203 3418910 222 17687747555747386696 4015057 19 16343694478676162896 4107672 100 18338247050463968004 4409770 3 18410569621728487483 508706 21 18271250516437669870 5219985 13 18338797797386964805 5385378 56 18125449609538009505 57124632 79 18051972524492238833 581034 39 18336273353102096917 6700243 42 17622770734617849182 7399639 24 18265631905172812843 7808743 9 18408323254790612121 9981440 41 18337953381600370081 > 602.51 13.09 7.73 1.13 29.49 5.22 -0.13 -13.62 0.75 -13.84 2.29 0.79 -0.67 0.06 > 1319.274 > 326.8 > 2 5 10 $$$$