11167602 -OEChem-04192421143D 48 50 0 0 0 0 0 0 0999 V2000 8.5637 0.0664 1.7635 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2169 0.0167 -2.4433 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2232 -1.7777 -2.0515 F 0 0 0 0 0 0 0 0 0 0 0 0 8.7320 -0.4271 -1.2746 F 0 0 0 0 0 0 0 0 0 0 0 0 8.2754 -2.2692 -0.2130 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.4257 2.2979 0.2138 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8906 1.3942 1.2893 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3484 -2.5412 1.3375 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0459 0.1849 -0.3516 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7847 0.5838 -0.6054 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4898 -0.4222 -0.4809 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4196 -2.9549 0.3806 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3508 0.1508 0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6571 -0.5316 -0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5450 1.0207 -0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3523 -0.4986 -0.5816 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1473 1.8769 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6542 0.7673 1.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9604 0.0849 1.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5151 0.7168 -1.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8486 1.7434 0.7436 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8254 1.1480 -1.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1588 2.1746 0.9503 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9590 0.7344 1.8462 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8999 0.7867 0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7014 -1.2364 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4462 1.3910 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3269 0.1046 0.4623 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3756 -0.7636 0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5590 1.7957 -0.7239 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5524 0.8519 -0.9287 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3235 -2.1358 0.6788 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5265 -4.3333 0.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1058 -0.9758 -1.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9374 1.2894 1.9716 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9016 -0.2856 -1.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1453 2.0151 1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9407 0.0589 -1.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5694 0.9206 -1.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4054 2.7419 1.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1805 1.2196 2.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4647 -0.2134 1.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6603 2.8050 -1.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4544 1.1047 -1.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1777 -2.5729 -0.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9363 -4.5087 1.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5788 -4.5554 0.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1586 -4.9681 -0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 26 1 0 0 0 0 4 26 1 0 0 0 0 5 26 1 0 0 0 0 6 17 1 0 0 0 0 6 27 1 0 0 0 0 7 25 2 0 0 0 0 8 32 2 0 0 0 0 9 13 1 0 0 0 0 9 25 1 0 0 0 0 9 36 1 0 0 0 0 10 15 1 0 0 0 0 10 25 1 0 0 0 0 10 38 1 0 0 0 0 11 29 2 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 45 1 0 0 0 0 13 16 2 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 14 19 2 0 0 0 0 14 26 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 34 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 24 2 0 0 0 0 18 35 1 0 0 0 0 19 24 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 21 37 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 42 1 0 0 0 0 29 32 1 0 0 0 0 30 31 2 0 0 0 0 30 43 1 0 0 0 0 31 44 1 0 0 0 0 33 46 1 0 0 0 0 33 47 1 0 0 0 0 33 48 1 0 0 0 0 M END > 11167602 > 1 > 2 248 317 297 319 141 291 80 226 50 155 285 115 309 11 167 266 133 206 279 267 269 314 301 200 231 54 234 296 300 250 153 252 81 121 52 157 286 246 83 163 272 85 258 106 183 202 65 292 176 51 251 208 270 25 243 254 228 109 158 108 122 17 16 307 173 84 288 197 256 253 295 135 303 66 308 211 316 274 293 164 217 70 94 242 257 207 136 101 181 223 36 229 306 222 204 159 264 150 89 156 196 313 238 91 215 276 10 175 145 271 125 15 299 126 260 57 152 142 241 187 289 302 203 147 61 305 315 179 63 154 198 168 140 171 113 31 240 290 88 138 284 64 127 112 117 149 216 111 259 205 199 5 76 178 255 116 283 56 148 220 280 166 174 151 87 273 161 188 96 235 194 310 68 287 227 132 278 82 210 282 162 9 195 239 67 249 261 30 304 209 124 263 146 110 312 23 277 244 46 237 44 212 129 104 275 58 107 318 281 48 214 172 165 265 123 177 230 245 60 311 233 118 29 191 119 47 90 73 224 262 219 45 19 120 294 184 92 93 236 99 169 3 134 114 62 1 49 130 28 86 186 12 160 221 103 8 144 22 182 77 225 190 185 41 42 232 298 137 37 24 170 20 193 59 247 139 218 39 180 33 75 189 26 78 4 40 213 74 35 192 105 95 27 43 100 13 201 71 97 102 34 143 32 21 69 7 14 6 38 72 79 128 268 98 131 55 53 18 > 45 1 -0.18 10 -0.55 11 -0.62 12 -0.73 13 0.12 14 -0.14 15 0.12 16 -0.15 17 0.08 18 -0.15 19 0.18 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.69 26 1.16 27 0.08 28 -0.15 29 0.4 3 -0.34 30 -0.15 31 0.16 32 0.54 33 0.3 34 0.15 35 0.15 36 0.37 37 0.15 38 0.37 39 0.15 4 -0.34 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.37 5 -0.34 6 -0.17 7 -0.57 8 -0.57 9 -0.55 > 9 > 10 1 10 donor 1 11 acceptor 1 12 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 6 11 27 28 29 30 31 rings 6 13 14 16 18 19 24 rings 6 15 17 20 21 22 23 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 00AA677200000002 > 95.6122 > 50.796 > 10 15 17774996895312546424 10258705 36 18272098184074203534 10369192 42 8790890683927934009 10391435 84 18411130351458065075 10625338 131 9439407904302460686 11456790 92 15769774633341248962 11475781 23 8862952679589642488 11761917 87 16629980819680969270 12498461 61 18408318918234399531 12643181 29 18408598172485644817 12717326 120 18264499536180676006 1361 4 18262798463075583346 14028597 1 14620802560988814670 14068700 675 17967249819328913069 14344974 204 18268710691912526079 14849402 71 14260773066436551715 14856354 85 18187083949799075397 150020 25 18342454824732261752 15152005 1 17976825612742060091 15183329 4 15864064390809552305 15352257 5 18408603634740339050 15419008 91 18265593481525983596 15510794 2 18201433662318997064 16989713 51 18040427807362402687 16994733 274 11167949056328553687 18608769 82 18413668023957738550 19303781 99 18044653342592453343 19611394 137 18201439207433013065 20105231 36 17704076183993015110 20721686 56 18059577941275246039 20982279 24 17560258941866928142 21267235 1 17561081372332761912 21424621 283 11527958867567854701 21781051 124 18272380793026645086 23559900 14 18263075686862969209 23569943 247 17905612095641037378 2747138 104 18273494568014418952 3383291 50 18411980295031665827 397830 11 18268420403366966513 4073 2 17988632022628882254 4149490 64 18341604890562168202 437795 150 17676496094409641979 44389302 135 17895739696904803370 45377200 153 18260555532648971890 4625314 4 18334294258084633797 49967989 163 17531543082151242139 504579 68 16660370277057696084 5047190 19 17822300136645828219 5718773 13 18194400220740993995 58083652 198 15769484383440281009 58902169 19 16877665673043362599 5969126 39 16008739191749591101 6009941 240 18411416186270108413 636775 8 18341059566273178126 6691757 9 18335985278179936985 9896288 288 18129667379276473417 9953998 17 18201721739578437281 999808 66 18131914858088957129 > 614.37 31.36 2.93 1.56 26.07 3.32 0.25 20.2 -1 -8.67 -0.74 2.37 0.11 3.85 > 1328.745 > 336.2 > 2 5 10 $$$$