54703376 -OEChem-05052420373D 47 49 0 0 0 0 0 0 0999 V2000 -5.4914 -0.3407 0.6411 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4415 0.6623 -1.7657 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5942 -2.7950 1.3132 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8006 -3.0130 -1.0447 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8267 -1.3796 1.7123 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6092 0.3060 1.3094 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6800 -1.0434 -0.6166 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0186 -0.9749 1.1287 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8632 -0.7089 -0.8465 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3140 0.2830 0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4322 0.8031 -0.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9460 -1.1328 -0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2201 0.0489 -0.8058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8770 -1.7079 0.8042 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4681 1.0153 0.8557 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7262 2.0430 -1.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7262 -1.8865 -0.5769 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9434 -1.5115 2.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0926 0.5740 -0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7444 2.2420 0.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6667 -1.3431 -1.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8734 2.7563 -0.6974 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5445 -1.1604 -0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2600 0.8728 0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1310 1.5629 -0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4658 2.1603 0.8567 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6539 -2.3322 -2.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3367 2.8506 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5041 3.1493 0.6495 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1800 0.6547 1.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0689 2.4992 -1.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0111 -0.8192 2.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9262 -1.6627 1.6684 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6023 -2.4765 2.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6394 2.7929 0.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0815 3.7127 -1.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5188 -0.4463 0.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6817 -1.2042 -1.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2271 1.3803 -1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3619 2.4268 1.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7740 -2.2143 -2.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5181 -2.1846 -2.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7090 -3.3591 -1.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0181 0.9403 -2.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5919 3.6229 -0.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6646 4.1524 1.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3791 -2.1654 1.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 1 24 1 0 0 0 0 2 13 1 0 0 0 0 2 44 1 0 0 0 0 3 14 2 0 0 0 0 4 17 2 0 0 0 0 5 47 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 21 1 0 0 0 0 9 38 1 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 15 20 1 0 0 0 0 15 30 1 0 0 0 0 16 22 1 0 0 0 0 16 31 1 0 0 0 0 17 23 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 24 1 0 0 0 0 19 25 2 0 0 0 0 20 22 2 0 0 0 0 20 35 1 0 0 0 0 21 23 2 3 0 0 0 21 27 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 24 26 2 0 0 0 0 25 28 1 0 0 0 0 25 39 1 0 0 0 0 26 29 1 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 28 29 2 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 M END > 54703376 > 0.8 > 1 202 206 216 125 182 138 89 109 209 180 195 181 205 53 176 83 187 136 162 223 172 54 211 40 103 189 121 222 163 133 193 166 196 35 94 30 71 67 5 156 146 192 33 215 190 139 25 69 183 155 56 126 118 74 60 59 110 130 186 127 137 141 184 210 220 149 24 188 199 116 72 51 203 93 47 123 14 158 46 157 58 191 112 104 161 65 129 87 204 39 224 159 143 101 48 134 17 200 197 99 148 77 212 151 44 221 73 64 32 171 170 218 174 213 100 50 135 185 92 10 66 150 179 75 76 62 22 34 178 96 117 23 45 27 142 131 43 140 124 86 68 38 169 165 63 219 95 114 102 128 28 119 16 55 153 57 8 61 177 108 113 98 29 20 111 168 122 105 3 97 78 26 18 12 19 11 88 7 164 167 106 198 31 90 9 132 152 13 82 91 15 214 217 21 201 80 173 84 37 160 120 6 52 4 42 49 154 41 2 207 107 194 81 85 208 70 175 144 36 115 147 145 79 > 41 1 1.49 10 0.12 11 0.03 12 0.03 13 0.05 14 0.62 15 -0.15 16 -0.15 17 0.54 18 0.3 19 0.1 2 -0.53 20 -0.15 21 -0.04 22 -0.15 23 -0.14 24 -0.01 25 -0.15 26 -0.15 27 0.14 28 -0.15 29 -0.15 3 -0.57 30 0.15 31 0.15 35 0.15 36 0.15 37 0.15 38 0.4 39 0.15 4 -0.57 40 0.15 44 0.45 45 0.15 46 0.15 47 0.5 5 -0.68 6 -0.65 7 -0.65 8 -0.48 9 -0.6 > 5 > 12 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 cation 1 9 donor 4 1 5 6 7 anion 6 10 11 15 16 20 22 rings 6 19 24 25 26 28 29 rings 6 8 10 11 12 13 14 rings > 29 > 0 > 0 > 0 > 1 > 0 > 1 > 18 > 0342B51000000001 > 104.7662 > 60.977 > 10670039 82 18340218427040916516 12403259 118 18338510825189459033 12422481 6 18190738639711796980 12555020 224 8502376599237006657 12596602 18 17967809453203032985 12788726 201 18056463170245797487 12892183 10 18260268520978705735 12925494 130 17910399381794761417 12978246 48 18413387622549083992 13583140 156 17606104092202977295 13782708 43 15574985118888611698 14294032 229 17846493755916423079 14341114 328 18342175583164756413 1454969 45 18201717393081946935 14739800 52 18056457664883467128 14840074 17 18271812354337121109 14849402 71 18186804682551553512 14950920 106 17967525736153186634 14955137 171 18120938305061264286 15003188 33 11167944653802933147 15183329 4 10519991452290743745 19319366 153 18408879663751233522 19377110 9 18410852174726210841 20715895 44 17762894369068265241 20739085 24 17822287960418214364 21302155 148 18272090478775409521 21864079 5 18342174427707810260 22149856 69 17988098695070183243 23559900 14 17909845232239158151 38570 142 18042423459853760348 392239 28 18190192350416259819 44802255 64 16984076581376520604 5104073 3 18261398797800316161 6700243 42 16980150258990050590 7808743 9 18202280350749485838 960060 61 10519979366062803698 > 555.48 14.69 3.52 1.57 4.56 0.76 -0.09 5.99 -6.21 -0.71 0.24 -0.32 -0.83 -2.24 > 1195.993 > 307 > 2 5 10 $$$$