53553319 -OEChem-04162412493D 50 53 0 1 0 0 0 0 0999 V2000 -2.0246 -0.0730 -2.0384 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8354 0.7456 0.2497 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.6374 -0.8051 0.1363 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1213 0.3289 0.6628 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3738 0.6810 0.1119 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1720 -0.7414 0.1156 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1132 1.4789 1.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2602 -1.4983 1.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0304 2.4274 1.6665 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1163 2.1275 0.6466 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8862 -2.4694 1.6167 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1043 -1.6410 1.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5470 0.3851 -0.9705 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4203 -0.3036 -0.8973 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9860 0.0358 -0.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8387 -0.0248 -0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9636 1.0301 -0.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3413 -1.2821 -0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7875 -0.1314 -1.6151 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2968 0.7064 -0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6744 -1.6059 -0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6522 -0.6117 -0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1116 0.1429 -1.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4189 0.5878 0.9403 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4416 0.5101 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0562 1.2065 -0.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1475 -1.2885 -0.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3963 0.9097 2.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0026 2.0590 1.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3998 -0.8871 2.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2039 -2.0313 1.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 2.2167 2.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7179 3.4759 1.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0266 2.8246 -0.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1067 2.2465 1.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7918 -3.3297 0.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9274 -2.8399 2.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9609 -2.2532 0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3868 -0.9836 2.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0914 -0.4946 -1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4830 1.1717 -1.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7027 2.0601 -0.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5891 -2.0659 -0.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5281 -0.4232 -2.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0584 1.4802 -0.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9511 -2.6321 0.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6901 -0.8638 0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8851 0.0694 -2.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6236 0.8694 1.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4671 0.7281 0.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 5 1 0 0 0 0 2 10 1 0 0 0 0 2 13 1 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 3 14 1 0 0 0 0 4 16 1 0 0 0 0 4 24 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 6 8 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 11 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 9 33 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 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 17 42 1 0 0 0 0 18 21 2 0 0 0 0 18 43 1 0 0 0 0 19 23 1 0 0 0 0 19 44 1 0 0 0 0 20 22 2 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 23 25 2 0 0 0 0 23 48 1 0 0 0 0 24 25 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 M END > 53553319 > 0.8 > 1 58 135 56 151 110 138 134 152 93 154 159 137 109 68 92 111 23 77 141 140 113 168 97 177 22 99 98 169 42 155 176 94 104 64 36 100 19 43 157 116 81 47 87 18 79 61 75 156 37 129 121 86 96 130 128 114 142 107 171 89 85 16 147 71 67 139 25 46 158 102 127 69 165 148 123 143 103 120 44 83 125 131 101 163 17 41 162 45 53 9 5 112 74 39 78 59 106 160 144 38 24 76 149 150 88 124 153 95 170 57 60 21 32 126 90 62 54 48 80 55 122 174 105 166 20 33 82 35 172 8 65 115 84 117 31 161 132 173 119 49 70 91 15 3 30 167 175 108 66 51 133 29 2 145 11 26 164 40 28 50 14 12 52 118 27 136 34 4 13 63 146 73 6 7 72 10 > 30 1 -0.57 10 0.27 12 0.3 13 0.41 14 0.54 15 -0.14 16 0.4 17 -0.15 18 -0.15 19 -0.15 2 -0.81 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.16 25 -0.15 3 -0.66 4 -0.62 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 0.27 50 0.15 6 0.3 > 7 > 7 1 1 acceptor 1 2 cation 1 4 acceptor 5 2 5 7 9 10 rings 5 3 6 8 11 12 rings 6 15 17 18 20 21 22 rings 6 4 16 19 23 24 25 rings > 25 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 033128A700000001 > 68.6224 > 35.523 > 10165383 225 18040436581880178979 10613725 11 18342739619649997029 10670039 82 17677041357270863861 107951 10 16660366995471191474 10835480 77 18263083374553436916 10906281 52 18058190413145085076 11273773 46 17895479107884891634 11578080 2 17971481951342971796 11796584 16 18113620123286303346 12107698 1 18060135436319760573 12236239 1 16845574210231560470 12293681 4 18272944825253685561 12516196 113 12823292403310736143 12549972 3 18196372743440091098 12788726 201 18270117907844476584 12895836 83 17458347497788538812 12916748 109 16732983115898893676 13533116 47 18340768140342863722 13590594 115 18060143119931994425 13782708 43 18189345730600292283 1454969 45 9151166545697170897 14681490 219 18342175510055470580 14840074 17 17418098715471467254 14848160 23 13758356665347247557 14856354 85 13262690239893608163 15183329 4 17846779602874480677 15849732 13 16343981407834155573 17349148 13 15913337930402680684 17980427 23 13398643769845943443 18222031 100 16917076572826023876 18608769 82 18041566935895468107 19489759 90 14908187438605356387 19784866 170 16588021295538243023 20511986 3 16702009886144897300 20832881 197 18343864415702914936 21279426 13 18261119564643780330 2132832 1 15985110746634178304 21756936 100 15140957404606687776 221357 26 18341887485480857341 23198884 109 18202283606719792095 23536379 177 17775286049553327167 23559900 14 18336267959530527512 244849 19 18056191625153762843 249057 3 17561359600508960277 3004659 81 16271924938998251652 3009799 131 18272367572974830712 340366 18 17313678143215380158 347723 3 18411982446735589978 3729539 64 18041838390117547098 4098825 35 17604158146190932684 5283173 99 18337951186967656900 5486654 2 13406797726982637345 59755656 215 17530963549223218078 59755656 520 18333731334465206495 6081469 158 15338846322295161044 7226269 152 18411142415641761800 7399639 24 17114107118907638088 > 493.68 15.82 1.97 1.57 2.13 0.05 -0.04 -0.07 5.71 1.33 -1.24 -1.31 0 0.34 > 1063.039 > 271.8 > 2 5 10 $$$$