49786535 -OEChem-04252411533D 48 51 0 1 0 0 0 0 0999 V2000 -7.0896 -0.0236 -1.3880 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.9360 -2.1085 1.8899 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.8314 -1.1221 1.4868 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0195 -2.5324 0.0530 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2820 3.3461 0.1954 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9898 2.9942 -0.8946 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3524 -4.8290 -1.4651 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5905 3.7039 -0.2446 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6064 1.2198 0.5001 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3566 0.9325 0.5339 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5577 2.2226 0.7449 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6837 1.5153 0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5801 2.8748 0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9206 0.9178 0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7494 2.2042 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0974 -0.5051 0.3195 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0106 1.7295 -0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7964 3.0968 -0.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4154 -1.4024 -0.5023 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9499 -0.9810 1.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9157 0.9158 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5858 -2.7757 -0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1203 -2.3543 1.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4381 -3.2518 0.6686 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6369 -0.1128 0.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4850 1.6457 -0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9274 -0.4113 0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8746 -3.7118 -1.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7755 1.3473 -1.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4967 0.3188 -0.8186 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6664 -1.5218 0.8991 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5137 -3.3417 -1.7638 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3403 0.3090 1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9940 0.3538 -0.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3841 2.4213 1.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0124 1.3257 -0.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2700 0.6420 1.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6229 3.7560 -0.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7752 -1.0274 -1.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4864 -0.2989 1.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7822 -2.7250 2.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1821 -0.6747 1.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5801 -4.3183 0.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9924 2.4547 -1.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2060 1.9245 -2.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6495 -2.8455 -2.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9616 -2.6940 -1.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9244 -4.2534 -1.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 31 1 0 0 0 0 3 31 1 0 0 0 0 4 31 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 15 2 0 0 0 0 7 28 2 0 0 0 0 8 13 2 0 0 0 0 8 18 1 0 0 0 0 9 15 1 0 0 0 0 9 21 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 15 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 18 2 0 0 0 0 17 36 1 0 0 0 0 18 38 1 0 0 0 0 19 22 1 0 0 0 0 19 39 1 0 0 0 0 20 23 2 0 0 0 0 20 40 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 24 2 0 0 0 0 22 28 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 43 1 0 0 0 0 25 27 1 0 0 0 0 25 42 1 0 0 0 0 26 29 2 0 0 0 0 26 44 1 0 0 0 0 27 30 2 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 29 30 1 0 0 0 0 29 45 1 0 0 0 0 32 46 1 0 0 0 0 32 47 1 0 0 0 0 32 48 1 0 0 0 0 M END > 49786535 > 0.8 > 1 281 340 358 177 32 213 280 120 325 350 341 224 337 244 133 259 40 342 344 249 324 2 137 64 218 323 299 117 297 210 130 111 282 31 293 174 327 349 328 30 247 194 53 300 42 331 169 134 85 153 135 347 154 318 267 311 364 274 131 11 361 172 149 197 136 362 286 227 141 157 199 346 321 262 152 241 292 283 237 315 228 71 60 360 243 202 18 203 310 112 100 138 90 121 353 166 216 271 49 332 88 104 132 187 326 151 83 55 61 291 287 163 250 108 198 356 47 235 92 142 37 74 295 215 334 285 279 101 114 234 38 252 207 122 343 145 29 167 305 245 116 220 329 313 35 260 363 27 265 289 314 273 333 298 56 129 352 9 253 127 94 209 284 268 272 355 20 168 93 322 96 125 48 4 263 124 192 143 255 59 173 239 338 36 102 214 68 236 339 176 330 13 21 316 230 211 12 320 335 304 226 5 72 79 206 25 156 359 52 229 97 191 103 115 110 288 308 123 212 7 196 160 24 225 190 251 144 73 8 309 107 28 257 67 181 126 89 312 106 81 158 3 84 113 22 276 76 246 266 58 180 183 242 186 254 86 366 233 238 231 148 162 165 200 348 146 78 193 54 217 354 178 296 16 17 109 34 57 351 139 91 204 10 221 275 269 161 219 248 51 264 367 98 14 63 278 302 195 41 23 170 208 99 95 118 19 179 222 62 261 368 15 205 223 6 65 290 128 256 80 26 188 140 175 319 306 147 303 185 294 240 155 43 171 87 317 164 184 39 345 336 357 365 182 33 201 270 258 69 70 277 50 307 77 232 189 44 159 45 119 301 105 150 75 82 66 46 > 40 1 -0.18 10 0.14 11 0.34 12 -0.14 13 0.39 15 0.57 17 -0.15 18 0.16 19 -0.15 2 -0.34 20 -0.15 21 0.12 22 0.09 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.14 28 0.42 29 -0.15 3 -0.34 30 0.18 31 1.16 32 0.06 36 0.15 37 0.37 38 0.15 39 0.15 4 -0.34 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.36 6 -0.57 7 -0.57 8 -0.62 9 -0.55 > 6.6 > 7 1 6 acceptor 1 7 acceptor 1 9 donor 5 5 10 11 12 13 rings 6 16 19 20 22 23 24 rings 6 21 25 26 27 29 30 rings 6 8 12 13 14 17 18 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 02F7AEA700000001 > 95.6907 > 35.638 > 10169797 241 18335997414823819634 11135926 11 18338506569003898316 11204353 107 17978227493459478232 11621639 148 18411689982404112906 117089 54 18053950554580612134 11719270 70 18337945792763013952 11828532 37 17894636976372097035 11963148 33 18262792011944891026 12107183 9 17983025448950386905 12623949 98 18336273396114839412 12841400 136 18194401087111565174 13553639 21 18335426772421201347 13782708 43 17967530151849000035 14429380 30 18052259488617339750 15250474 111 18201708604919515399 15392192 29 17910404883383200530 15419008 42 18118379792510125405 15510800 12 18338516313846998542 15537594 2 17988359368333674428 16991971 28 18340209575762113406 17492 89 18338234848003145280 17909252 39 18411698760283843176 18365409 1 17689443002735323388 19301676 85 17331397567903421039 19301679 30 18340498802896129409 19319366 153 18129936918555080884 1979834 28 18130218281841322002 21033650 10 16226322595653208285 21197605 99 18337392772183104890 21315759 227 18191016799306019206 21344244 181 17986976179592399308 22393880 68 17749095665669138465 23424784 1240 18339367361653468355 23559900 14 18262786381284950825 23569914 152 17760610744015383309 23572383 38 18266451006042161990 24771750 20 17172944090776874061 25222932 49 18270399532770314324 25269216 80 16226346892735985955 314194 84 18272644675595991989 345986 75 17560805407213595377 404807 78 17752223926632142730 4073 2 18040717025917669561 437795 96 18191030199662687291 4394409 98 15591023389770203230 4435113 14 18187940512016863259 46194498 28 17967810574453858684 49967989 163 15681421954515431910 50009960 94 17823957018579386978 5104073 3 18343301448776002857 5309563 4 18198059175539871134 613672 6 18124301723535062902 6695519 79 17763478596004692673 7970288 3 17974842870652589754 > 611.02 17.14 5.47 1.38 25.76 2.29 0 8.08 1.46 -8.41 -1.57 0.8 1.13 1.83 > 1345.965 > 331.8 > 2 5 10 $$$$