44223970 -OEChem-04182407133D 46 50 0 0 0 0 0 0 0999 V2000 0.9317 -3.4016 -2.1349 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1026 -1.4153 0.2290 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7437 0.3475 0.3140 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6373 -0.7086 1.3894 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2657 0.7707 0.5565 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6238 2.7424 -0.6713 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9798 -3.1560 0.4380 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9321 1.2600 0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9579 0.4762 0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4042 1.7586 -0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5728 0.9313 0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8045 1.4264 -0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1131 -1.9898 0.9171 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3267 2.4185 -0.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0258 2.9084 -0.9254 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3280 3.2284 -1.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1936 0.0877 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5402 -0.1801 0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1371 -2.5878 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8259 -0.6441 2.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7621 2.4548 -0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4774 0.8265 0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1197 2.1563 0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5228 1.9011 -0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4989 -1.0734 0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2880 -2.6257 -1.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2687 -3.6172 -0.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0386 -4.2953 -0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2719 0.0300 0.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2338 -2.6830 1.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1049 -1.9037 0.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7441 3.5729 -1.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5987 4.1302 -1.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5009 -0.7441 -0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5719 0.3804 2.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3816 -1.0763 3.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9029 -1.2231 2.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4870 3.5058 -0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8609 2.9460 0.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5659 2.1675 -0.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8797 -1.4736 1.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0457 -1.5427 -0.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1010 -2.2468 -2.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 -3.7424 -0.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9993 -5.3136 -0.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3241 -4.3621 0.6293 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 18 1 0 0 0 0 2 25 1 0 0 0 0 3 22 1 0 0 0 0 3 25 1 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 4 20 1 0 0 0 0 5 9 2 0 0 0 0 5 24 1 0 0 0 0 6 14 1 0 0 0 0 6 24 2 0 0 0 0 7 19 1 0 0 0 0 7 27 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 14 2 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 11 29 1 0 0 0 0 12 17 2 0 0 0 0 12 21 1 0 0 0 0 13 19 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 18 22 2 0 0 0 0 19 26 2 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 23 2 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 27 28 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > 44223970 > 0.8 > 43 50 99 24 34 93 73 57 47 98 87 105 84 76 106 40 100 8 71 89 103 9 61 17 30 77 81 20 96 7 2 32 41 54 68 38 4 86 67 64 28 39 79 95 6 10 59 104 11 102 62 42 70 85 97 101 60 58 65 14 49 109 26 75 22 45 92 15 3 72 12 82 25 55 18 35 74 53 91 23 78 56 66 29 83 51 107 19 13 88 48 27 44 108 36 16 5 90 69 33 31 1 94 21 52 63 46 80 37 > 33 1 -0.08 11 -0.15 13 0.55 14 0.31 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 0.05 2 -0.36 20 0.37 21 -0.15 22 0.08 23 -0.15 24 0.47 25 0.56 26 -0.11 27 0.2 28 0.18 29 0.15 3 -0.36 32 0.15 33 0.15 34 0.15 38 0.15 39 0.15 4 -0.84 40 0.15 43 0.15 5 -0.62 6 -0.62 7 -0.57 9 0.41 > 4.6 > 10 1 2 acceptor 1 3 acceptor 1 7 acceptor 3 4 5 9 cation 3 5 6 24 cation 5 1 7 19 26 27 rings 5 2 3 18 22 25 rings 6 12 17 18 21 22 23 rings 6 5 6 8 9 14 24 rings 6 8 10 11 14 15 16 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 02A2CDE20000002B > 99.4446 > 51.076 > 10616163 171 18336829809412781611 1100329 8 18049721020878809540 11421498 54 17917161528027572176 11488393 25 18197798621650065474 11513181 2 18131354145608575255 12156800 1 16737524249098264422 12422481 6 18125976344601556218 12788726 201 16822493571416400564 13140716 1 17906729554891988160 13402501 40 18124875664062355339 13533116 47 18059287640251543777 13583140 156 17201897277151807385 1361 2 18409728487033714587 138480 1 18050852108884443870 14117953 113 18266166258321419207 14790565 3 18264495147009150484 14863182 85 18335430066649502044 15297060 5 17987808556163579322 15324884 4 17403696036945410930 15338160 23 17264088124805016944 17138139 8 17556267873487287391 17492 89 18336265661374546387 1813 80 17313678048937342949 18681886 176 18337389465280157696 19301679 30 18335997406961346377 1979834 28 18271520918782638043 20028762 73 18128255782234132151 20645477 70 18260827090181886849 21197605 99 18046918344549804147 21304303 282 15947980501211142676 21315764 371 17201607117703276879 21421861 104 18339940220597406721 23559900 14 18196088850634519381 25222932 49 17604434127778313715 3117164 225 17766859234136893833 338550 245 18410295855970238206 38695281 34 18410014381283995780 394071 54 18339652123107790241 4280585 95 17905609896084790678 463206 1 18200587112029010743 484985 159 14356149889229630322 6287921 2 18271807865621828763 653340 110 17550096413198768744 6823239 73 18197501718675703678 9709674 26 18260834786989738753 > 548.41 9.1 5.38 1.38 11.18 3.99 0.24 -2.41 1.77 -2.66 -2.48 -1.27 0.77 -0.05 > 1217.258 > 299.7 > 2 5 10 $$$$