53316263 -OEChem-04242401353D 65 68 0 1 0 0 0 0 0999 V2000 -1.4233 4.1883 0.0988 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6775 1.6403 -1.9410 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0548 0.8244 -3.1362 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7997 1.0818 -0.9980 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0465 1.5214 1.7506 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6102 3.0176 1.0980 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9301 2.6767 3.2159 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.6883 -1.8191 0.5166 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3653 0.3561 1.2405 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3467 -1.7084 0.9955 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8055 -1.1846 -1.3094 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2074 -2.1425 -0.7429 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1243 -0.6441 -0.9298 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6875 -1.4851 1.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5558 -0.9748 0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0246 -1.6482 -0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3139 -2.0293 1.9925 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1818 0.8477 -1.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7575 -0.9744 1.9999 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0872 -1.8835 2.7875 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9153 -1.6430 -1.8759 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9703 -0.7065 0.8005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3707 1.7310 -0.5114 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0450 1.3320 -2.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3983 -1.7951 -1.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0829 -1.3248 1.7422 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4261 0.3547 2.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2438 -0.6861 -1.7125 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4228 3.0985 -0.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0973 2.6994 -2.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0768 -0.3461 1.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4202 1.3333 2.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7455 0.9830 2.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9258 -3.0682 -1.4639 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2860 3.5827 -1.7648 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6167 -0.8502 -1.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7024 0.6867 -1.9426 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2988 -3.2323 -1.2799 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8085 2.0291 2.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1443 -2.1234 -1.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0927 -1.7147 0.7729 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8381 -1.1526 -1.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0969 -3.0267 1.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6893 -2.0938 3.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6553 -2.8500 -0.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6285 -1.2161 3.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1684 -1.8336 2.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7945 -2.9182 2.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6273 -2.2136 -2.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 -0.6122 -2.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6938 1.3589 0.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6834 0.6568 -2.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3587 -2.3583 1.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5997 0.6429 2.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7696 3.0764 -3.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1048 -0.6410 1.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1524 2.3659 2.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2840 -3.9452 -1.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3374 4.6457 -1.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2943 -0.0012 -1.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7098 -4.2236 -1.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2132 -2.2513 -1.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2704 -1.5234 1.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5322 -0.9231 0.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5587 -2.6667 0.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 37 1 0 0 0 0 3 37 1 0 0 0 0 4 37 1 0 0 0 0 5 39 1 0 0 0 0 6 39 1 0 0 0 0 7 39 1 0 0 0 0 8 22 1 0 0 0 0 8 41 1 0 0 0 0 9 22 2 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 12 16 1 0 0 0 0 12 21 1 0 0 0 0 12 45 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 13 42 1 0 0 0 0 14 15 2 0 0 0 0 14 20 1 0 0 0 0 15 22 1 0 0 0 0 17 19 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 26 2 0 0 0 0 19 27 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 25 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 23 29 1 0 0 0 0 23 51 1 0 0 0 0 24 30 2 0 0 0 0 24 52 1 0 0 0 0 25 28 1 0 0 0 0 25 34 2 0 0 0 0 26 31 1 0 0 0 0 26 53 1 0 0 0 0 27 32 2 0 0 0 0 27 54 1 0 0 0 0 28 36 2 0 0 0 0 28 37 1 0 0 0 0 29 35 2 0 0 0 0 30 35 1 0 0 0 0 30 55 1 0 0 0 0 31 33 2 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 33 39 1 0 0 0 0 34 38 1 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 36 40 1 0 0 0 0 36 60 1 0 0 0 0 38 40 2 0 0 0 0 38 61 1 0 0 0 0 40 62 1 0 0 0 0 41 63 1 0 0 0 0 41 64 1 0 0 0 0 41 65 1 0 0 0 0 M END > 53316263 > 1.2 > 25 44 196 254 169 145 267 236 58 250 184 266 100 223 189 68 70 192 147 57 139 104 295 130 255 294 243 248 276 133 209 226 272 246 16 285 261 218 207 199 201 116 35 101 142 287 173 303 194 186 233 238 38 176 154 191 198 87 253 34 2 177 229 180 69 91 75 185 67 131 206 144 86 298 53 150 127 152 274 122 190 117 279 232 41 260 163 141 235 165 94 164 252 93 251 27 159 49 98 215 271 28 121 125 76 161 193 99 47 88 160 291 114 241 166 283 45 290 31 120 151 204 262 158 97 73 9 197 51 216 78 149 162 33 183 108 18 221 240 182 74 40 301 15 103 178 107 171 200 257 244 228 59 8 50 17 302 95 118 119 146 92 61 143 1 275 71 136 153 64 19 29 224 52 72 258 242 115 77 205 39 129 62 292 237 280 80 179 188 203 20 249 105 43 24 132 293 157 297 83 123 284 286 220 174 288 222 137 21 4 167 273 282 14 6 172 175 48 168 140 181 11 256 126 289 30 170 134 110 299 277 269 109 247 245 3 210 263 42 22 211 195 208 138 113 106 213 268 155 264 66 84 148 278 231 202 214 230 85 265 234 12 37 128 212 217 259 227 7 13 36 156 124 81 82 187 239 65 26 90 60 270 225 111 54 112 63 102 219 10 300 46 135 23 296 55 281 79 56 89 5 32 96 > 54 1 -0.18 10 -0.52 11 -0.7 12 -0.82 13 0.53 14 -0.04 15 -0.12 16 0.55 17 0.51 18 -0.14 19 -0.14 2 -0.34 20 0.14 21 0.51 22 0.71 23 -0.15 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 -0.14 29 0.18 3 -0.34 30 -0.15 31 -0.15 32 -0.15 33 -0.14 34 -0.15 35 -0.15 36 -0.15 37 1.16 38 -0.15 39 1.16 4 -0.34 40 -0.15 41 0.28 45 0.4 5 -0.34 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 -0.34 60 0.15 61 0.15 62 0.15 7 -0.34 8 -0.43 9 -0.57 > 10.4 > 7 1 12 donor 1 9 acceptor 4 10 11 12 16 cation 6 10 11 13 14 15 16 rings 6 18 23 24 29 30 35 rings 6 19 26 27 31 32 33 rings 6 25 28 34 36 38 40 rings > 41 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 032D8AA700000019 > 107.8638 > 35.522 > 10369192 42 17700405064105730320 11007060 377 16082526352085766950 11135926 11 17346302844008526130 11445158 3 17418379065156430823 11578080 2 17915747672275530950 11763715 3 17899105434466456763 12107698 1 18114195119742152086 12156800 1 17895189965821351224 12166972 35 18129680603428218798 12788726 201 17821733845170309389 133893 2 17132109148090694298 13636023 20 17970079842121355054 13751561 76 18339349812875948413 13782708 43 18271816722251172775 14747282 125 17614568463959341912 15001296 14 17313962925105892253 15131766 46 17344897728109336041 15721738 202 16660368082461543369 19311894 1 17754468853991284901 19315092 285 16055155092201507237 20511986 3 15482678987132032546 20764821 26 17632018529118688848 23559900 14 18189056400312597855 244849 19 18342448210614351632 24941158 1 18131343090715363684 35225 105 15796856703569603677 44802255 64 17768790307610472632 46194498 28 18342175579059836154 5081480 168 17917434181294177036 550186 7 18117547643113625784 5895379 119 17894347753115595348 > 775.31 11.68 4.22 3.36 6.44 3.13 -0.9 -2.24 1.38 1.56 0.16 -2.93 0.78 5.28 > 1677.659 > 426.6 > 2 5 10 $$$$