60258679 -OEChem-05052408283D 46 48 0 1 0 0 0 0 0999 V2000 2.1232 -1.7594 0.8595 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1566 -1.8563 1.8860 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1029 -2.8020 0.8072 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4009 2.4654 -0.0336 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8957 -1.6351 -0.6933 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.7854 0.1670 0.2407 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1531 1.0812 -0.9732 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3156 -0.2236 1.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8609 -0.5625 -0.8335 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0058 -0.0633 0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6392 1.1642 0.7507 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9801 0.8436 1.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0648 -1.9310 -1.8901 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0253 2.2314 1.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3349 2.0711 1.8077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6023 0.4994 -1.7002 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0485 -0.5930 -0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0047 1.3309 0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1410 0.0267 -0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5313 1.5310 -1.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9777 0.4386 -0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7932 -1.2006 -0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7188 1.5008 -1.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8588 1.1274 -0.5851 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1246 -1.2882 -0.4938 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0898 -2.4353 0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7538 -0.1286 -0.9172 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4707 -0.8944 0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.7442 2.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6355 -2.9335 -1.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6780 -1.9378 -2.7974 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2519 -1.2086 -2.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4598 3.1949 1.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8523 2.9018 2.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6819 0.5666 -2.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2844 -1.4238 0.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3660 -0.6917 0.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3285 2.3601 -2.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9053 0.4120 0.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4423 2.3038 -1.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4601 2.1275 -0.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6678 -2.2268 -0.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2254 -2.6470 -0.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7596 -2.3258 1.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7437 -3.3135 0.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7918 -0.1434 -1.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 4 18 2 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 37 1 0 0 0 0 7 24 2 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 10 11 2 0 0 0 0 10 28 1 0 0 0 0 11 14 1 0 0 0 0 11 18 1 0 0 0 0 12 15 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 15 2 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 20 1 0 0 0 0 16 35 1 0 0 0 0 17 21 2 0 0 0 0 17 36 1 0 0 0 0 19 22 2 0 0 0 0 19 24 1 0 0 0 0 20 23 2 0 0 0 0 20 38 1 0 0 0 0 21 23 1 0 0 0 0 21 39 1 0 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 27 2 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 M END > 60258679 > 0.8 > 10 167 170 120 68 48 62 165 163 46 38 63 143 34 75 72 135 36 183 109 153 15 123 39 131 122 178 117 150 87 47 140 73 137 115 144 127 98 118 154 85 100 3 61 106 43 148 177 11 30 41 1 119 128 44 5 142 74 79 99 152 173 77 22 24 125 93 103 21 96 14 80 101 176 145 155 52 58 94 35 171 162 86 130 107 108 25 132 124 97 166 114 149 16 42 82 12 9 164 23 83 64 81 65 113 89 95 67 112 88 2 111 146 50 66 160 110 184 158 53 59 49 37 20 161 126 71 136 27 51 138 129 17 32 45 134 180 133 141 175 147 172 159 6 156 90 8 174 84 78 116 157 104 28 76 182 33 181 29 70 139 69 7 54 105 169 40 56 19 18 121 91 26 151 168 60 92 4 102 31 13 55 57 179 > 40 1 1.45 10 -0.15 11 0.09 12 -0.15 13 0.36 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.54 19 0.12 2 -0.65 20 -0.15 21 -0.15 22 -0.14 23 -0.15 24 0.16 25 -0.15 26 0.14 27 0.16 28 0.15 29 0.15 3 -0.65 33 0.15 34 0.15 35 0.15 36 0.15 37 0.37 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 46 0.15 5 -0.69 6 -0.55 7 -0.62 8 -0.01 9 0.2 > 6 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 acceptor 6 7 19 22 24 25 27 rings 6 8 10 11 12 14 15 rings 6 9 16 17 20 21 23 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 039779770000000A > 85.5716 > 40.617 > 10462674 369 17319327545549753363 10692045 39 11530749414804286584 11315621 136 17559096895383011719 11961588 58 17967816102017972904 12522641 33 17843674706972397864 12670546 177 18409172090736143804 12788726 201 18271243812156893745 13402501 40 18201719565713127167 13464513 79 17060618897768060052 13617811 41 18260541247629832821 13673619 4 15195575572139963960 13690498 29 18265894834486442775 14251764 30 15051464769025186332 144659 39 16009039401283813737 14617045 38 18410292519630176371 14767858 380 18411704309254637876 15361156 5 18340767135441348893 15537594 2 17275100622329464111 15664445 248 18262517112389426917 16993438 75 17677906814593067379 17349148 13 10809348853546171155 173720 79 18261104206467970650 17492 54 18341346582047902636 17492 89 17628648457793179742 1813 80 16128662933486367792 18222031 100 17346591967947586929 18608769 82 18041569165189535107 19319366 153 18335413556611268778 20511986 3 17894900832981209927 20645477 70 17988348356654374257 20715895 44 18040157340186281110 21521721 280 17203327866628318930 21774942 28 15213841737089366743 2215653 11 18201427074741037477 22393880 68 18269268122837402131 23016692 55 17917713496092235213 23522609 53 18268451069781976817 23559900 14 18340479063068278569 239999 70 18131061666887825288 2838139 119 16225764151030205700 3004659 81 18261386685586619218 3117164 225 10231746786661713805 329604 57 18343868805449550436 3737641 26 15194462827343370860 4093350 32 15430300405422392907 4149490 64 17240484684877996083 4325135 7 18335138691688440190 437795 51 17417244472357412128 439807 62 18260551160498656947 484989 97 18267035014911429578 495365 180 14273736226966116072 5385378 56 12108053462424331593 6669772 16 17843958389540913512 6823239 73 18201711903401514875 > 526.95 15.46 2.63 1.7 14.3 0.42 -0.01 0.63 -7.77 0.01 0.59 -1.91 -0.15 -0.3 > 1123.178 > 293.4 > 2 5 10 $$$$