69496072 -OEChem-04242400593D 47 50 0 0 0 0 0 0 0999 V2000 -2.7524 0.9242 -1.9571 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.4418 -1.9535 0.0129 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.2287 -2.1656 1.8049 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.2935 -0.3133 1.4324 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0059 1.3407 -0.2143 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4654 -4.9789 0.1299 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2796 -3.3105 -1.3987 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2179 1.1638 0.5685 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8153 0.8305 0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6307 1.6604 0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2766 0.4464 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1995 0.2140 -1.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8768 -1.3144 0.5291 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3634 1.4644 -0.3815 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7344 -0.5146 0.5575 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1126 2.2249 -0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3775 1.0952 -0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2351 1.8951 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3853 -0.7614 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3905 -0.0522 0.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0389 1.3760 -0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1951 -0.4974 -2.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7415 3.0255 0.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2868 -0.9800 -1.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7914 -2.7525 0.9157 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1005 -0.7689 0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3458 3.2602 0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1815 0.5765 -0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5991 3.8254 0.5198 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5619 -1.2865 0.8145 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4866 -3.6736 -0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8031 -0.9637 0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0263 2.9995 -0.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1820 2.6960 0.8201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2510 0.0428 -0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4684 0.1182 1.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1447 2.4094 -0.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1246 -0.6718 -3.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6918 3.5041 0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0572 -1.5307 -1.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7396 -3.0721 1.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0112 -2.8911 1.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9974 -1.3819 0.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5048 3.9437 0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1330 0.9988 -0.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6853 4.8873 0.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2674 -5.5747 -0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 30 1 0 0 0 0 3 30 1 0 0 0 0 4 30 1 0 0 0 0 5 16 1 0 0 0 0 5 18 1 0 0 0 0 6 31 1 0 0 0 0 6 47 1 0 0 0 0 7 31 2 0 0 0 0 8 11 1 0 0 0 0 8 14 2 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 9 21 2 0 0 0 0 10 17 2 0 0 0 0 10 23 1 0 0 0 0 11 12 2 0 0 0 0 11 20 1 0 0 0 0 12 22 1 0 0 0 0 13 15 2 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 16 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 18 27 2 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 19 30 1 0 0 0 0 20 36 1 0 0 0 0 21 28 1 0 0 0 0 21 37 1 0 0 0 0 22 24 2 0 0 0 0 22 38 1 0 0 0 0 23 29 2 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 25 31 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 28 2 0 0 0 0 26 43 1 0 0 0 0 27 29 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 M END > 69496072 > 1.2 > 1 67 19 77 50 21 42 107 106 147 16 91 125 40 76 104 12 84 149 32 146 95 30 25 119 140 56 22 47 121 11 88 4 141 6 133 87 24 43 126 65 27 45 86 79 150 110 153 18 48 154 26 31 139 148 90 35 78 118 132 29 64 55 109 142 103 72 58 51 46 155 93 117 49 131 41 17 108 20 151 15 128 28 73 83 102 85 60 143 111 81 127 114 97 37 112 100 113 3 116 10 23 145 120 62 144 101 105 70 39 8 92 34 71 68 44 59 137 36 129 122 99 80 94 33 61 66 89 2 52 9 138 96 75 135 57 13 130 63 152 14 69 134 136 5 82 74 115 38 54 7 53 124 98 123 > 41 1 -0.08 11 0.23 12 0.04 13 -0.14 14 0.2 15 -0.15 16 0.46 17 -0.15 18 0.08 19 -0.14 2 -0.34 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.2 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 1.16 31 0.66 32 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.34 40 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.5 5 -0.36 6 -0.65 7 -0.57 8 -0.57 > 7 > 9 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 6 7 31 anion 5 1 8 11 12 14 rings 6 10 17 18 23 27 29 rings 6 11 12 19 20 22 24 rings 6 9 13 15 21 26 28 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 04246D0800000001 > 80.7798 > 45.803 > 10 15 12751242527440068565 10075450 59 17630056961831645815 10168742 298 16298383583443164307 10280341 67 14404368092099764835 10740516 88 17678471968618845171 11103572 155 18337955563312016905 11408170 108 18335703884702272115 11409948 35 18410289204178972899 11478447 30 17616245888912011190 11578821 258 8934462704929131563 117089 54 18196936565953218558 11963148 33 18340476795462982486 11973864 118 17541661609128086746 12342043 65 18260541225643338941 12422481 6 16844153538646237004 13008946 335 17698706328449842952 13008946 62 17030523284510905580 13533116 47 18341327902623832928 13553639 21 18048604711576820130 13553644 42 17969491629333582107 13668630 136 17967810578769528001 13673619 4 18259701224672089485 13685833 64 18335983150746805897 13751561 76 18270977786136173910 13782708 43 18113891646085057253 13911852 28 18340761530066325012 14556957 393 13262670409850833055 14598715 104 13254807807001651387 15320294 125 17561363993928610829 15352257 5 18259984911619630803 15467298 65 17913475002968589151 15475509 35 18201992232165529728 15510800 12 18261110751602731378 1577012 14 17345756433669076669 16067689 302 18334862748952126979 17134984 74 17603579730218482520 17492 89 18051970321991667158 19246450 95 17916878924545295569 19301679 30 18201163131182830716 19303781 99 18121765142359100670 2026 5 17895184451526585578 20691028 202 9367047966167889298 21150785 3 15430312564010986757 21197605 99 18412260611348134858 21267235 1 18341614832615113268 21344244 181 18040435520580302195 21585482 310 18409451366679251166 22149856 69 18343584019464960088 229767 8 18054229826471182686 2303208 19 17895467124820237613 23522609 53 18197527132087988848 23569914 152 17546124586441816333 24771750 20 17898297349618789044 2748736 6 8646470913534524622 314194 84 18413385420064122496 34797466 226 16805323344159732484 3991529 202 18269007410112188355 439807 62 18334011687785462021 4461854 278 17775283876949391918 44880568 143 16950556666704287085 46194498 28 17603860131369687948 50009960 94 17827900851510021282 504579 68 13045938023610363745 513202 73 18411132516328012493 54039377 194 18413673509190197180 57634706 306 10519987045818237501 57676310 108 17559976338063054766 6058803 2 16769560767063803685 6201460 15 17832138325962483218 7970288 3 18341602703573955460 9831232 110 18260829289141534004 9962374 69 18268417104647037797 999808 66 18260267473665951447 > 597.4 26.19 4.5 1.31 27.42 3.01 -0.37 22.28 4.31 -9.93 0.44 2.59 0.44 1.48 > 1306.709 > 329.2 > 2 5 10 $$$$