53316168 -OEChem-04232410323D 65 69 0 1 0 0 0 0 0999 V2000 0.9215 3.1454 2.5363 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.7186 -3.7162 0.3438 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2492 -3.4129 -1.2299 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8214 -4.7770 0.4010 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4946 -1.9404 0.8737 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1195 -1.6713 -1.3391 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8909 4.7368 -0.5355 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0446 4.6392 0.5413 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5529 -2.0594 -0.6061 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1067 0.0041 -1.7161 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0452 -0.8008 -1.8256 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4977 -0.1058 -1.2385 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9105 -2.3764 -0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8586 -1.4590 -0.6602 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2526 -0.9204 -1.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5248 -2.9156 -0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8157 1.0392 -0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4373 -2.1282 0.8112 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2284 -3.7587 0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4687 0.2944 -2.6349 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2969 -1.6989 -0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7938 -2.4393 0.9071 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9226 1.4410 -1.7746 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8374 1.5121 0.5866 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0862 1.6152 -0.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9095 -1.0729 1.5554 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6224 -1.6952 1.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0945 2.5537 -1.6087 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3816 -3.5643 0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1293 2.5609 1.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3781 2.6644 0.5813 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7382 -0.3290 2.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1791 1.3840 -1.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5552 3.5817 -0.8119 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0946 -0.6399 2.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3997 3.1370 1.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7849 3.5259 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6218 2.4390 -0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8407 5.4021 0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8535 -2.1946 1.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1086 0.0336 -2.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1640 -3.7514 0.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0303 -3.3709 -0.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7253 -1.5380 -1.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6879 -4.5232 -0.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9661 -3.8397 1.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2857 -4.0211 0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7012 0.6110 -3.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3140 -0.0266 -3.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8412 1.0853 0.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8578 1.2615 -0.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1488 -0.8375 1.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6817 -1.9186 1.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1239 2.6181 -2.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3669 3.1135 0.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3253 0.4849 2.9842 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8189 0.5146 -1.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7391 -0.0613 3.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6412 3.9553 2.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5892 2.3979 0.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1114 6.3621 -0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3650 5.5934 1.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2268 -3.0849 0.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4772 -1.3250 1.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8828 -2.3744 2.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 29 1 0 0 0 0 3 29 1 0 0 0 0 4 29 1 0 0 0 0 5 21 1 0 0 0 0 5 40 1 0 0 0 0 6 21 2 0 0 0 0 7 34 1 0 0 0 0 7 39 1 0 0 0 0 8 37 1 0 0 0 0 8 39 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 11 15 1 0 0 0 0 11 20 1 0 0 0 0 11 44 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 12 41 1 0 0 0 0 13 14 2 0 0 0 0 13 19 1 0 0 0 0 14 21 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 24 2 0 0 0 0 17 25 1 0 0 0 0 18 22 1 0 0 0 0 18 26 2 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 23 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 22 27 2 0 0 0 0 22 29 1 0 0 0 0 23 28 2 0 0 0 0 23 33 1 0 0 0 0 24 30 1 0 0 0 0 24 50 1 0 0 0 0 25 31 2 0 0 0 0 25 51 1 0 0 0 0 26 32 1 0 0 0 0 26 52 1 0 0 0 0 27 35 1 0 0 0 0 27 53 1 0 0 0 0 28 34 1 0 0 0 0 28 54 1 0 0 0 0 30 36 2 0 0 0 0 31 36 1 0 0 0 0 31 55 1 0 0 0 0 32 35 2 0 0 0 0 32 56 1 0 0 0 0 33 38 2 0 0 0 0 33 57 1 0 0 0 0 34 37 2 0 0 0 0 35 58 1 0 0 0 0 36 59 1 0 0 0 0 37 38 1 0 0 0 0 38 60 1 0 0 0 0 39 61 1 0 0 0 0 39 62 1 0 0 0 0 40 63 1 0 0 0 0 40 64 1 0 0 0 0 40 65 1 0 0 0 0 M END > 53316168 > 1.2 > 1 156 268 176 198 63 79 201 239 164 234 82 158 178 177 205 83 212 188 67 187 92 250 9 50 142 104 207 233 252 244 190 194 258 115 232 245 160 30 237 259 105 223 154 22 169 221 269 48 238 126 219 172 132 274 33 271 183 81 85 275 165 17 146 147 199 77 138 91 251 35 189 15 136 122 257 159 7 276 230 228 202 10 236 51 168 116 127 39 58 145 173 29 11 209 235 174 214 112 216 224 80 220 163 144 18 218 180 3 213 36 179 98 135 141 140 227 152 73 133 270 255 64 265 109 131 88 247 273 139 89 97 231 119 153 6 12 55 44 203 222 78 249 110 196 124 111 21 151 137 195 86 123 117 43 61 28 266 248 181 204 246 192 32 253 211 243 16 197 185 157 148 40 215 75 37 27 272 161 71 4 229 87 155 93 254 49 256 13 107 24 264 170 106 184 42 261 103 38 171 121 206 52 19 76 162 200 65 31 262 90 217 260 66 113 69 241 208 225 182 100 20 134 129 84 53 74 191 94 167 101 143 150 120 242 226 62 46 23 210 130 149 114 2 57 56 59 175 240 99 193 118 128 186 54 70 166 108 47 267 14 26 125 8 263 96 34 95 45 41 68 5 102 60 25 72 > 52 1 -0.18 10 -0.7 11 -0.82 12 0.53 13 -0.04 14 -0.12 15 0.55 16 0.51 17 -0.14 18 -0.14 19 0.14 2 -0.34 20 0.51 21 0.71 22 -0.14 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 1.16 3 -0.34 30 0.18 31 -0.15 32 -0.15 33 -0.15 34 0.08 35 -0.15 36 -0.15 37 0.08 38 -0.15 39 0.56 4 -0.34 40 0.28 44 0.4 5 -0.43 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 7 -0.36 8 -0.36 9 -0.52 > 10 > 10 1 11 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 4 9 10 11 15 cation 5 7 8 34 37 39 rings 6 17 24 25 30 31 36 rings 6 18 22 26 27 32 35 rings 6 23 28 33 34 37 38 rings 6 9 10 12 13 14 15 rings > 40 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 032D8A4800000001 > 111.7938 > 50.903 > 10006869 2 18340474677511069903 10439779 11 18120078503915844554 11578080 2 18410574032823482755 12156800 1 17610297836363911865 13140716 1 18336816550986084086 13642711 20 17334520215164951185 13692114 37 18264482885261920993 14020679 6 18051134683388983544 14725015 67 18124019144757649065 15444296 121 18192431871314123324 15968369 153 18129361826449077748 19319366 153 17546440081590642653 20764821 26 18408044026181614636 3380486 145 18263659509844992865 3459 110 18411985788357510562 35225 105 17834435282713580205 392239 28 18264217902949311353 469060 322 17695888300397880421 56638632 10 17986376988303754178 > 764.81 8.69 7.27 2.21 8.46 2.32 0.39 -2.21 1.19 -6.03 1.47 -0.91 0.39 2.04 > 1672.701 > 417.2 > 2 5 10 $$$$