70365993 -OEChem-05062418163D 51 53 0 1 0 0 0 0 0999 V2000 -1.0178 -0.0998 -1.0695 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5159 2.5274 0.0033 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5831 -0.1306 0.6078 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4100 -3.2784 -0.1234 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8491 -2.7311 -0.2751 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2799 2.9896 -1.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0255 3.6980 0.7171 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6412 4.3548 -1.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1340 4.8219 0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4345 1.3999 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7137 0.0821 -0.2696 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6617 -1.0994 -0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7348 -0.2076 0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9045 -0.2603 2.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4420 -2.2064 -1.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7545 -1.0805 0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8239 -0.4346 1.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2128 -0.4730 0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3373 -3.2605 -0.9462 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5911 -2.1850 0.6507 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6729 -1.5957 -0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0403 0.6396 0.7281 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9607 -1.6061 -0.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3281 0.6292 0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7884 -0.4935 -0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2153 3.1046 -1.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6153 2.3256 -1.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9509 3.5857 1.8034 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0711 3.9073 0.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4523 4.2757 -1.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9216 5.0548 -1.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6806 5.7680 0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2797 4.9742 0.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8590 1.3831 1.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2896 1.5496 -0.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3547 0.1540 -1.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4981 -1.1631 2.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0275 -0.3526 2.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4480 0.6165 2.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5986 -2.2553 -1.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9842 -0.2691 1.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6350 -1.3634 1.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7787 0.3872 1.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2101 -4.1475 -1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4546 -2.2226 1.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6967 1.5238 1.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3321 -2.4745 -1.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9723 1.4957 0.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7911 -0.5013 -0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8994 -2.7462 0.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2018 -3.5325 -0.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 19 2 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 5 50 1 0 0 0 0 5 51 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 19 1 0 0 0 0 15 40 1 0 0 0 0 16 20 2 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 21 1 0 0 0 0 18 22 2 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 46 1 0 0 0 0 23 25 1 0 0 0 0 23 47 1 0 0 0 0 24 25 2 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 M END > 70365993 > 1 > 2 145 73 125 169 173 180 33 178 174 168 101 116 31 204 6 83 43 138 203 26 114 167 44 98 176 106 109 18 189 191 177 30 165 57 29 162 39 40 78 97 68 164 91 184 194 148 81 175 86 137 185 76 89 151 139 65 53 134 10 181 142 77 126 48 179 186 51 183 161 149 144 96 54 25 88 171 192 112 46 63 143 92 23 199 198 166 160 155 21 60 135 108 121 103 16 52 100 110 22 28 197 141 79 66 104 123 99 36 157 11 9 3 95 49 4 163 140 118 67 15 20 32 117 7 152 115 127 124 136 41 153 201 182 12 187 8 156 70 102 122 188 193 120 59 61 24 202 159 38 172 128 1 119 129 196 34 56 87 75 107 190 132 84 55 93 27 105 47 69 80 205 147 58 170 85 42 130 14 17 200 113 50 90 158 72 35 71 146 13 19 62 74 94 82 111 5 131 37 195 154 64 150 45 133 > 33 1 -0.57 10 0.27 11 0.44 12 -0.14 13 0.57 14 0.3 15 -0.15 16 -0.15 17 0.2 18 -0.14 19 0.16 2 -0.81 20 0.16 21 0.1 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.66 4 -0.62 40 0.15 41 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.9 50 0.4 51 0.4 6 0.27 7 0.27 > 8 > 8 1 1 acceptor 1 2 cation 1 4 acceptor 1 5 cation 1 5 donor 5 2 6 7 8 9 rings 6 18 21 22 23 24 25 rings 6 4 12 15 16 19 20 rings > 25 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0431B32900000002 > 79.6858 > 40.596 > 10937287 8 17618222153371335709 12107183 9 18270126682752663041 12160290 23 17398703119772459296 12166972 35 18272087193462622785 12293681 25 16836285287082176614 12342043 65 17388572490307002603 12516196 113 18410012096466908774 12788726 201 17972606481070584794 13004483 165 18266453205577373890 13009979 54 17988377974353306561 13134695 92 18335426767945638172 13533116 47 18336829809845610063 13590594 115 18263369109615615385 13899415 180 18337099073444139406 13955234 65 18267307719042396867 15420108 30 17835502088619312224 15842332 3 17844273858966702049 17492 89 18338518672411927955 17539 30 17976542706854138340 1813 80 18338516344101271002 18335252 114 18337101256390423309 20238998 120 18340763741885117096 20600515 1 17987248720003054681 21478907 32 18048316643992925994 21860390 5 18335703900699915148 2255824 54 18268154347512147964 23419403 2 17700950190472348520 23559900 14 18341046415046511307 283562 15 18044941160839643442 3103668 31 17829046511975927837 340366 18 18412263922208517183 345986 75 17606664839102037498 376196 1 17610332019502420113 4409770 3 17686900518685458301 463206 1 18113899304028616858 474 4 17753887522063717313 5969126 39 18192995924974244286 6443956 14 18408888416915285286 6695519 79 17405165400622715971 67856867 119 18270675510447387433 7164475 11 18046919173725853142 7399639 24 17469620953843848139 9709674 26 18336832008616054363 9841814 1 18041266729943406832 9971528 1 18411133628096151368 9981440 41 17617094045977572793 > 488.69 10.31 5.43 1.23 12.94 6.89 -0.17 -8.56 0.36 -6.92 1.47 -0.31 0.16 -0.14 > 1033.25 > 273.1 > 2 5 10 $$$$