17821029 -OEChem-04252413153D 75 79 0 1 0 0 0 0 0999 V2000 -2.4492 5.1460 -2.9360 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6292 7.1195 -0.3768 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6063 0.8424 1.7803 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1868 1.1491 1.4107 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9336 -1.7528 -2.1497 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2635 0.6578 0.0185 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4168 -0.3563 1.5470 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8829 -0.9416 0.0408 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0622 -0.3744 0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8169 -1.2745 -0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6772 1.0674 -0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5254 -0.7004 0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3735 1.5558 0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5171 1.1107 0.3642 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0078 1.1665 0.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1801 0.5733 -0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2628 -0.9495 -0.6429 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7273 0.4584 -0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5434 2.6349 0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9614 -1.1453 1.4865 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7385 -0.5322 2.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7179 -2.2388 -0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8963 -0.1810 -1.6197 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4510 0.4076 2.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4926 3.1663 -1.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6196 3.4856 1.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0008 -1.9316 -0.9347 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8059 -2.7596 -1.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9842 -0.7020 -2.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5840 0.2599 3.5488 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4391 -1.9910 -2.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5182 4.5486 -1.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6454 4.8677 1.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2080 -3.3157 -0.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5948 5.3992 -0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5022 -3.8032 -0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1109 -4.1437 -0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6994 -5.1183 0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3082 -5.4588 0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6024 -5.9460 0.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6645 -1.4216 -1.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9718 -2.2732 0.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4607 1.8030 -0.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5142 1.0997 -1.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7175 -1.3833 0.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5882 -0.7201 1.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4948 1.6531 1.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1687 2.5598 -0.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0546 0.9774 1.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0068 2.2549 0.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0803 0.7860 -1.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1689 -0.5179 -0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6480 0.5448 -1.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6582 0.9600 -0.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8872 -0.9466 2.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0432 -2.1999 1.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8722 -0.6389 1.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8248 -1.0787 1.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8437 -0.5751 3.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2452 -2.8522 0.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5939 0.8295 -1.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4363 2.5103 -1.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6594 3.1146 2.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1617 -3.7626 -0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4796 -0.1034 -3.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6523 -0.7981 3.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4898 0.7684 3.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7149 0.7063 4.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2871 -2.3962 -2.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7044 5.5163 1.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3640 -3.1664 -0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0984 -3.7733 -0.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7070 -5.4977 0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4541 -6.1034 0.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7558 -6.9700 0.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 35 1 0 0 0 0 3 14 1 0 0 0 0 3 21 1 0 0 0 0 4 24 2 0 0 0 0 5 27 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 7 55 1 0 0 0 0 8 18 1 0 0 0 0 8 20 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 13 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 25 2 0 0 0 0 19 26 1 0 0 0 0 20 21 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 28 1 0 0 0 0 22 60 1 0 0 0 0 23 29 2 0 0 0 0 23 61 1 0 0 0 0 24 30 1 0 0 0 0 25 32 1 0 0 0 0 25 62 1 0 0 0 0 26 33 2 0 0 0 0 26 63 1 0 0 0 0 27 34 1 0 0 0 0 28 31 2 0 0 0 0 28 64 1 0 0 0 0 29 31 1 0 0 0 0 29 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 69 1 0 0 0 0 32 35 2 0 0 0 0 33 35 1 0 0 0 0 33 70 1 0 0 0 0 34 36 2 0 0 0 0 34 37 1 0 0 0 0 36 38 1 0 0 0 0 36 71 1 0 0 0 0 37 39 2 0 0 0 0 37 72 1 0 0 0 0 38 40 2 0 0 0 0 38 73 1 0 0 0 0 39 40 1 0 0 0 0 39 74 1 0 0 0 0 40 75 1 0 0 0 0 M END > 17821029 > 1.4 > 1 63 68 218 96 235 152 119 106 192 129 153 169 133 160 118 138 214 204 213 2 51 46 40 76 110 148 189 61 159 197 205 207 108 162 172 186 32 101 191 232 117 3 135 222 193 112 212 225 201 219 224 188 116 35 64 94 104 98 171 182 179 208 25 86 180 156 187 198 217 87 223 178 123 196 7 91 211 62 83 93 221 226 10 67 210 206 105 220 21 164 158 111 77 120 31 170 157 41 167 199 236 99 145 107 78 84 45 174 11 203 137 85 20 132 100 130 13 165 142 26 38 230 147 127 154 227 114 28 190 184 200 39 234 19 4 143 175 54 181 90 80 141 146 202 195 229 30 48 177 43 149 228 216 115 134 151 166 136 12 37 59 109 27 42 81 44 79 24 18 60 163 29 92 150 17 144 16 72 209 88 55 185 215 102 173 23 71 14 22 131 121 122 70 113 36 126 97 103 183 161 176 89 95 65 155 125 139 50 140 168 33 15 128 57 66 233 231 56 6 53 75 47 49 58 82 52 74 73 5 194 34 8 9 124 69 > 51 1 -0.18 12 0.27 13 0.27 14 0.42 15 0.27 17 -0.14 18 0.3 19 -0.14 2 -0.18 20 0.3 21 0.28 22 -0.15 23 -0.15 24 0.57 25 -0.15 26 -0.15 27 0.54 28 -0.15 29 -0.15 3 -0.56 30 0.06 31 -0.15 32 0.18 33 -0.15 34 0.09 35 0.18 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 -0.15 5 -0.57 55 0.37 6 -0.81 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 69 0.15 7 -0.73 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 8 -0.66 9 0.44 > 11.4 > 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 donor 6 17 22 23 28 29 31 rings 6 19 25 26 32 33 35 rings 6 3 8 14 18 20 21 rings 6 34 36 37 38 39 40 rings 6 6 9 10 11 12 13 rings > 40 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 010FED6500000001 > 117.6435 > 50.748 > 10290309 65 17907306446784077665 10319688 140 17329428858111617359 10319688 45 18410859888772356387 10940486 97 18262816055382733060 10974685 15 18410854356881223658 11056379 131 18411420574892858397 11062273 23 18335705984366124593 11093857 5 18341324501615889266 11136131 41 16534243421108437203 11227688 84 17829637262871957467 11315621 246 18411427214981273014 11411753 3 18130498661980946576 11607047 191 16555129306483171035 117089 54 18195255644101851863 11763715 3 18192451859359164109 12106331 60 18114754814374243530 12342043 65 17917437561771042658 12758862 56 18263643030541457187 13690498 29 18335995189671609132 13782708 43 17989492909863263422 14068700 675 18042112310098499685 15001296 14 18411412951685026802 15230672 131 17905899080823509126 15361156 5 18261693513918275512 15400415 2 17834115247446828036 15439362 3 17112416611486033085 21716022 299 17901400205411783661 25223398 141 18272374140422964686 32027 91 17905315588289417463 3383291 50 18266452110461408033 3388396 114 17681585793379135828 4017518 198 17903078833091718285 4046055 25 18264777721481164741 4144715 1 18272084960243860904 504843 32 18122346779049666261 613672 6 18125419029328676487 6698420 124 17843408371185654785 6700243 42 17840348542131237228 > 794.37 17.71 9.88 2.27 35.73 4.93 0.55 -16.95 -3.59 -25.84 -2.97 3.13 1.3 2.69 > 1689.956 > 441 > 2 5 10 $$$$