67986272 -OEChem-04252417013D 46 48 0 1 0 0 0 0 0999 V2000 4.9640 -2.9318 -0.4153 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4131 2.2611 -0.1665 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8700 1.6771 -0.7981 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9949 -0.2159 -0.0371 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2772 -0.2998 -1.8183 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5245 0.8064 0.0996 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3162 0.2443 -0.3992 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2270 0.3741 0.8379 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9257 -0.7069 -1.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6593 0.7118 0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8564 -1.5784 0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1669 -0.2652 -0.6592 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4343 -0.1435 0.1152 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9324 -1.6300 1.6719 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3075 -0.7470 1.5127 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8580 0.5595 -0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7156 1.4323 1.8185 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8530 0.4429 -0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8469 1.4215 -0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1987 -0.9033 -0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5384 -1.2709 -0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1867 1.0538 -0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5323 -0.2923 -0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2308 1.2361 -0.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2712 -0.5780 1.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2974 -0.7098 -2.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9621 -1.7447 -1.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6953 1.7331 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3313 0.6899 1.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4422 -2.1844 -0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8189 -2.0161 0.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5764 -0.9191 -0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1637 0.0486 -0.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2721 -1.2696 -0.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6356 -2.6686 1.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4812 -1.3023 2.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2446 0.0634 2.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1961 -1.3240 1.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6452 -0.9566 -2.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6318 2.4125 1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7314 1.1639 2.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3970 1.5320 2.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3149 1.7855 0.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5767 2.4714 0.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4592 -1.6976 -0.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5772 -0.5791 -0.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 3 16 2 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 16 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 5 39 1 0 0 0 0 6 13 1 0 0 0 0 6 18 1 0 0 0 0 6 43 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 14 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 22 1 0 0 0 0 19 44 1 0 0 0 0 20 21 2 0 0 0 0 20 45 1 0 0 0 0 21 23 1 0 0 0 0 22 23 2 0 0 0 0 23 46 1 0 0 0 0 M END > 67986272 > 0.8 > 1 36 21 40 13 51 39 4 42 26 41 16 37 28 48 43 14 46 27 49 47 11 45 9 15 44 38 23 10 2 6 25 5 33 50 32 12 29 22 34 24 30 19 31 8 18 35 7 3 20 17 > 23 1 -0.18 11 0.3 12 0.27 13 0.43 16 0.57 18 0.1 19 -0.15 2 -0.18 20 -0.15 21 0.18 22 0.18 23 -0.15 3 -0.57 39 0.36 4 -0.66 43 0.4 44 0.15 45 0.15 46 0.15 5 -0.9 6 -0.87 7 0.3 9 0.27 > 5.2 > 8 1 3 acceptor 1 5 cation 1 5 donor 1 6 cation 1 6 donor 6 18 19 20 21 22 23 rings 6 4 11 13 14 15 16 rings 6 5 7 8 9 10 12 rings > 23 > 2 > 1 > 0 > 0 > 0 > 1 > 4 > 040D636000000001 > 53.2871 > 40.596 > 10 15 16515967072928674084 10595046 47 18130787871233563692 10670039 82 16298950823567436054 10835480 77 18335419136290081748 10906281 52 18041575744783675596 10912923 1 17918277532439975248 11315181 36 18341615979276039496 11796584 16 17060336357355013743 12107183 9 17483129141111134226 12236239 1 18343865498667552545 12916748 109 17530683195380489508 12969540 114 17749097903331236131 13073987 5 18342745112913077873 13533116 47 18272370845956207658 14251764 18 17775287179609669909 14528608 73 17917430964743395948 15183329 4 18273214183637199470 15250474 111 17988913462244223966 17834072 33 17989486329144606033 17844677 252 18337113358848601612 18335252 98 18337115682531455779 19489759 90 16343705417783486307 200 152 17917713513187474642 20645477 56 17749107833179333164 20645477 70 18343022156238322310 21033648 29 17312817165254318989 21033650 10 17273166568296449632 21150785 3 18059291066891270733 21279426 13 18188485748960549173 220451 1 17775005704052782119 221357 26 18335983073990762980 2215653 11 18334581218066637286 22224240 67 17530970190044089369 23081809 10 17988925556734218673 23198884 109 18202568392768134721 23402539 116 18202001015093873249 23522609 53 17916047748582060408 23536379 177 17988924453175556411 23559900 14 18261116305396026896 23569914 152 16964319030901522167 23569943 247 18119529830001893891 29717793 49 17846787295661814550 300161 21 18261390092038464376 3004659 81 17846502496285925950 3545911 37 18259988189080500268 4073 2 18334861670693490562 4340502 62 14490467573581678504 5104073 3 18261396680618576122 542803 24 18060703896462456416 59755656 520 18334014995717440667 6025842 7 18413389835485480582 7495541 125 16486966323894896225 9709674 26 18261398862541401210 > 456.26 16.06 2.08 1.31 2.48 0.58 -0.22 -2.66 3.68 3.67 -0.11 -1.95 0.16 -0.52 > 938.597 > 262.7 > 2 5 10 $$$$