22626692 -OEChem-04192416423D 38 41 0 0 0 0 0 0 0999 V2000 2.1373 1.2148 -2.0716 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0434 -0.9360 -0.1853 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9562 -2.9416 0.2000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1806 -2.2255 0.6808 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4906 -0.3078 0.8104 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3622 -0.7110 0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8440 -2.3127 -0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0392 -0.0239 -0.5035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8986 -1.9556 0.3483 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9791 0.5964 0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1944 -0.4884 -0.7653 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4694 -2.7921 -0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4484 -1.9196 -0.7103 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9912 1.3220 1.3516 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5616 1.1319 -0.9883 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2517 0.4641 -1.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5857 2.5831 1.3941 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1562 2.3930 -0.9458 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4652 0.5381 -0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1682 3.1187 0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4788 1.4336 -0.5444 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5904 1.4624 0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5868 -0.2511 1.5996 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6531 0.6072 1.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2927 1.0296 -0.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6644 -3.8582 -0.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4449 -2.2831 -0.9396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5410 0.9188 2.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5602 0.5793 -1.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8858 -1.5035 0.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5069 -3.1739 0.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5950 3.1482 2.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6096 2.8101 -1.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6310 4.1006 0.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4298 2.1006 -1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4063 2.1500 0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5868 -0.9381 2.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5096 0.6124 2.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 7 2 0 0 0 0 3 9 1 0 0 0 0 4 9 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 5 19 1 0 0 0 0 5 23 2 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 12 1 0 0 0 0 8 11 2 0 0 0 0 8 25 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 17 1 0 0 0 0 14 28 1 0 0 0 0 15 18 2 0 0 0 0 15 29 1 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 17 32 1 0 0 0 0 18 20 1 0 0 0 0 18 33 1 0 0 0 0 19 21 2 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 22 24 2 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 M END > 22626692 > 0.6 > 1 53 35 47 4 40 6 49 37 42 55 43 7 19 41 45 11 3 56 38 51 5 36 48 39 27 44 28 2 8 12 46 31 20 50 15 22 24 13 34 10 32 33 9 29 54 30 18 16 26 25 14 52 17 23 21 > 38 1 -0.57 10 0.05 11 0.01 12 -0.11 13 -0.15 14 -0.15 15 -0.15 16 0.47 17 -0.15 18 -0.15 19 0.4 2 0.33 20 -0.15 21 -0.15 22 -0.15 23 0.16 24 -0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.4 31 0.4 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.88 5 -0.62 6 -0.2 7 0.14 8 -0.18 9 0.31 > 3 > 9 1 1 acceptor 1 4 cation 1 4 donor 1 5 acceptor 3 2 3 7 cation 5 2 3 6 7 9 rings 6 10 14 15 17 18 20 rings 6 2 7 8 11 12 13 rings 6 5 19 21 22 23 24 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0159418400000001 > 71.3079 > 45.788 > 10928967 22 8286190652442669616 11049842 53 18190769490952644886 11725454 13 17489010596633605020 11796584 16 10738100479293576648 12107183 9 18190449460180858434 12390115 104 18340501018529320716 12403259 415 18201732742635627638 12403260 363 18337104695608986573 12422481 6 17969490521094038128 12596602 18 17677607738765517178 12633257 1 17312828156017665332 12788726 201 18045797937420673507 12892183 10 18262231248519810626 12930653 34 18411986857783671199 12969540 114 16343705460754316782 13103583 49 16732704926371951080 13140716 1 18265061223677287331 13540713 4 18269010716731246631 13583140 156 17846489374954958626 13965767 371 18043251240909965316 14142880 1 18407757037099639317 14178342 30 18335147487686835023 14294032 229 18272937150469211911 14466204 15 18411695496145471736 14848178 96 18199750249987667248 15003188 8 18188490160166606629 15842332 3 17605009184990860318 1813 80 16660355988166161678 19752476 56 17629767772823872097 20642791 105 18334572482276821205 20715895 44 18119240667244388045 21033648 29 17751930112298916989 21065198 48 18114456851471062010 21279426 13 18129676205745243286 21401589 2 18272377434388710289 22149856 69 18123217653369985513 22182313 1 18200331968800693894 22749437 52 18410579452924686357 235170 7 15267055917629865916 23559900 14 18127980706954254374 283562 15 18410574033198639851 2838139 119 17131540657724640864 3117164 225 18262792948601033738 341906 21 18343018908926457216 350125 39 18339084912082957513 3737641 26 12252454472274192888 3886686 26 18116145571845115114 445580 182 18193529286981970498 469060 322 18268169697962660963 474 4 18196088846497508725 495365 180 17702946924978732494 5104073 3 18335986376404233466 6328613 192 18337400362117739036 6677587 24 16090876971490113007 7064713 232 18409162204117047708 9849439 229 18125450709034384657 9862522 239 18114454574584741533 9981440 41 18411698768778806179 > 468.12 11.48 3.41 1.37 10.08 0.9 -0.02 -8.47 -3.37 -4.36 -0.21 0.61 -0.57 0.07 > 1052.31 > 246.2 > 2 5 10 $$$$