56588820 -OEChem-04252402273D 52 54 0 1 0 0 0 0 0999 V2000 0.0703 4.7335 1.6049 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4615 1.6741 0.1919 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9828 1.2010 -1.8756 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4986 2.1521 -0.6121 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5549 0.4038 -1.5272 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8313 0.7054 0.7514 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8002 -2.4885 0.5883 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6961 -0.9909 -0.9398 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2978 -2.9927 -0.3963 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8017 -0.0247 -0.8006 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0356 -0.5758 -0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0096 -1.7572 0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7454 -2.1030 -0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2974 1.2565 -0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2292 -2.3724 1.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4132 -2.7287 -1.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6538 -3.6471 1.4825 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2482 0.2560 -0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7672 2.4931 -0.5953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3656 1.1946 0.8833 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5082 -2.0407 -0.4782 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3051 3.6678 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0966 2.3692 1.4768 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9650 -0.7875 -0.8864 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0672 -2.6559 0.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3732 3.6058 1.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9807 -0.1496 -0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0829 -2.0180 1.3539 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5399 -0.7648 0.9456 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4688 1.1906 -0.6102 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7191 1.1938 -1.7911 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0737 0.2149 -1.8375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2666 -3.9062 0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3162 -3.4322 0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1633 -1.9056 0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1744 -2.2772 2.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1322 -2.1695 -2.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8124 -3.6814 -1.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6505 -3.6806 1.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3367 -3.6098 2.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 -4.5750 0.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4906 2.5583 -1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0089 0.2459 1.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6701 4.6308 -0.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8207 2.3213 2.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5309 -0.3029 -1.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7253 -3.6343 0.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5188 -2.4976 2.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3319 -0.2851 1.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8622 1.2366 -2.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5787 2.2117 -1.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6014 0.7319 -1.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 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 18 1 0 0 0 0 5 31 1 0 0 0 0 6 18 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 8 10 1 0 0 0 0 8 13 2 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 32 1 0 0 0 0 11 12 2 0 0 0 0 11 18 1 0 0 0 0 12 15 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 21 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 19 22 1 0 0 0 0 19 42 1 0 0 0 0 20 23 2 0 0 0 0 20 43 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 22 44 1 0 0 0 0 23 26 1 0 0 0 0 23 45 1 0 0 0 0 24 27 1 0 0 0 0 24 46 1 0 0 0 0 25 28 2 0 0 0 0 25 47 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 M END > 56588820 > 1 > 3 22 125 10 60 148 155 69 49 39 166 40 61 141 123 46 143 88 101 146 100 128 131 67 117 76 1 50 154 150 133 107 145 41 79 142 90 70 157 97 121 105 109 114 7 38 58 116 138 20 126 54 151 127 35 111 164 103 42 110 136 112 32 91 52 144 24 122 77 86 167 65 26 130 27 47 104 19 89 96 16 118 63 152 119 45 162 80 85 64 81 139 168 94 25 113 93 134 158 83 161 29 73 8 30 74 147 137 34 159 129 132 2 135 21 37 84 17 140 95 102 160 115 99 23 98 72 92 9 4 55 153 36 82 33 75 156 165 78 14 124 66 149 51 11 5 12 13 44 18 43 106 120 59 87 163 56 15 71 48 6 31 68 62 108 28 57 53 > 40 1 -0.19 10 0.53 11 -0.12 12 -0.04 13 0.55 14 -0.14 15 0.14 16 0.51 17 0.37 18 0.71 19 -0.15 2 -0.34 20 -0.15 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.19 27 -0.14 28 -0.15 29 -0.15 3 -0.34 30 1.16 31 0.28 33 0.4 4 -0.34 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.43 6 -0.57 7 -0.52 8 -0.7 9 -0.82 > 7.4 > 6 1 6 acceptor 1 9 donor 4 7 8 9 13 cation 6 14 19 20 22 23 26 rings 6 21 24 25 27 28 29 rings 6 7 8 10 11 12 13 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 035F7A1400000003 > 83.0079 > 30.447 > 10290309 65 18335149703827409722 10498660 4 18341338872333810006 10670039 82 18341908351043365740 10675989 125 18192143794408533653 10759866 29 18259990396772993550 10906281 52 18270972232985338253 11112241 14 16627981018008779424 12107698 1 17984698914047729942 12156800 1 14970748602670373464 12553582 1 18271809063875253096 12788726 201 18341896238486926536 13140716 1 18335996276715527779 13402501 40 18341333391570190946 14178342 30 17836640826008614370 14363568 33 18051140486010548377 14725015 67 18194945375446825104 14787075 74 18339634547769506863 14790565 3 18122631557231338745 20715895 44 18043521712523141077 20764821 26 18054763308399992080 21814621 53 16371287693574662113 22749437 52 17982162319500139088 23558518 356 17765154973352975291 23559900 14 18265902358583823646 27425 322 16443346502850769869 3298306 158 18338509862979608789 3493558 16 18040437681059992141 392239 28 18336271124415133379 5104073 3 18113903757861651659 5265222 85 16608861781854500516 532947 4 18056464278457908081 6004065 56 18200010950787445813 > 582.19 10.41 5.09 1.49 2.77 2.43 -0.03 0.49 -2.35 -0.44 2.13 -0.25 0.19 0.37 > 1251.972 > 322 > 2 5 10 $$$$