44015990 -OEChem-05042405393D 47 49 0 0 0 0 0 0 0999 V2000 -6.5465 2.7925 -1.9401 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7187 -2.9900 -1.1547 S 0 0 0 0 0 0 0 0 0 0 0 0 -9.0601 1.8102 -0.7134 F 0 0 0 0 0 0 0 0 0 0 0 0 7.3292 -1.4433 -0.8991 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5830 3.1043 0.3456 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8177 0.0630 -0.2826 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2938 0.6186 1.3747 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3546 -1.1265 -0.1927 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5550 -1.0012 0.8845 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0563 -1.2615 0.6498 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2848 -1.7876 1.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0467 -2.0572 0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2964 0.2498 0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2352 -0.7899 0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0453 -1.6620 -0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7764 1.5468 0.4323 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1542 -0.7550 -0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9011 -0.0541 0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4920 -0.4629 -0.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1142 1.8388 0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7022 -0.2808 0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8800 -3.0477 -0.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9721 0.8341 -0.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5765 0.7779 -0.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9584 -0.6298 0.9702 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7074 1.4875 -0.8289 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0892 0.0800 0.5663 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9636 1.1386 -0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6845 -1.0749 -1.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6516 4.0823 0.8061 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8138 -2.7329 1.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0374 -1.3788 2.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0710 2.2967 0.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8294 -1.7848 -0.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9184 -1.5943 -0.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7352 -1.7532 1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5949 -3.7798 -0.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0006 1.1239 -0.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6318 1.0953 -0.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0704 -1.4526 1.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0675 -0.1916 0.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2062 -1.9758 -1.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1871 -0.7402 -0.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7583 -0.3395 -1.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1950 5.0289 0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2723 3.8391 1.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8458 4.2437 0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 15 1 0 0 0 0 2 22 1 0 0 0 0 3 28 1 0 0 0 0 4 19 1 0 0 0 0 4 29 1 0 0 0 0 5 20 1 0 0 0 0 5 30 1 0 0 0 0 6 14 2 0 0 0 0 7 18 2 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 35 1 0 0 0 0 9 14 1 0 0 0 0 9 21 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 22 2 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 16 20 1 0 0 0 0 16 33 1 0 0 0 0 17 19 2 0 0 0 0 17 34 1 0 0 0 0 19 23 1 0 0 0 0 20 23 2 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 26 1 0 0 0 0 24 39 1 0 0 0 0 25 27 2 0 0 0 0 25 40 1 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 27 41 1 0 0 0 0 29 42 1 0 0 0 0 29 43 1 0 0 0 0 29 44 1 0 0 0 0 30 45 1 0 0 0 0 30 46 1 0 0 0 0 30 47 1 0 0 0 0 M END > 44015990 > 1 > 6 68 254 77 134 80 140 136 245 56 190 271 149 276 238 274 58 96 205 94 86 268 192 277 137 219 46 282 163 150 291 82 118 202 288 234 260 72 73 206 129 203 231 100 28 162 168 114 102 216 66 88 81 185 153 195 265 70 78 246 179 53 183 90 242 87 194 27 186 171 59 281 89 159 222 85 280 156 57 191 41 143 275 215 201 213 76 257 60 233 278 236 130 93 106 290 55 83 38 95 138 135 285 237 43 64 3 155 145 221 279 232 270 187 169 44 62 218 253 115 229 243 198 74 172 217 148 67 20 111 92 50 147 204 99 61 251 273 63 91 11 151 182 166 196 17 22 240 97 258 269 113 175 228 177 164 21 39 12 224 160 128 84 199 255 248 121 42 29 107 124 272 197 220 40 259 226 230 170 35 146 235 223 167 127 45 189 139 200 141 157 184 71 101 262 24 2 14 214 161 284 36 120 110 48 244 181 176 51 144 249 250 152 119 33 131 109 31 13 289 266 158 165 174 210 75 193 47 7 207 267 65 263 125 252 98 122 247 133 208 132 126 112 227 26 18 142 116 264 9 30 286 180 15 105 117 173 8 54 19 34 283 1 178 69 10 49 103 225 16 261 23 108 239 52 154 256 287 32 5 123 211 4 188 37 104 212 209 79 25 241 > 39 1 -0.18 10 -0.57 11 0.24 12 0.05 13 0.09 14 0.57 15 0.44 16 -0.15 17 -0.15 18 0.54 19 0.08 2 -0.08 20 0.08 21 0.12 22 -0.11 23 -0.15 24 -0.15 25 -0.15 26 0.18 27 -0.15 28 0.19 29 0.28 3 -0.19 30 0.28 33 0.15 34 0.15 35 0.37 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 5 -0.36 6 -0.57 7 -0.57 8 -0.49 9 -0.55 > 9 > 9 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 5 2 10 12 15 22 rings 6 13 16 17 19 20 23 rings 6 21 24 25 26 27 28 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 029FA17600000006 > 91.8513 > 45.673 > 10 15 17967251980145193171 10369192 42 18334009485274237807 10554248 39 17632591465403621950 10625338 131 18262790779321036217 10669705 176 18342458166655096735 10670039 82 17917714552865083649 11135609 127 17988357196214378680 11135926 11 17632585929238996863 11297010 23 18202003192711534238 11386260 185 18059582408331558932 11409948 41 16988002657355834134 11621639 307 17480012434486901764 11991303 11 17703504493006199911 12643181 29 11527943444703966557 13782708 43 10879991354866010411 13878862 14 17989198283738643760 14251757 52 18334852840061148288 14556957 393 17060071345230763033 15152005 77 16700070224019337262 15183329 4 15841556279618836387 15289351 153 18339357449179860986 15320295 198 18411145753020916932 15392192 104 15502383330591981418 16758388 162 18334286536376572306 18335252 114 18131068229782476208 190975 80 7997965765284769234 19315958 150 18341051925964740704 19611394 137 18042138716306769323 2026 5 9655576314899458237 20721686 124 18060141999167427406 21033648 29 18339350989717638658 21585482 111 18195246840210094848 21792934 111 18273210899596024154 2838139 119 18410288129471979959 2851757 15 18408887347795943955 335352 9 18202291299539294062 3627633 1 17618221049850298131 437795 83 18271525283155862393 5104073 3 12180382688101688222 5719381 82 12967120623964277365 5758199 1 16153710920605100067 58902169 19 17274816978062238508 59682541 35 8502365608431845558 6327066 14 18341893034478129983 9689198 14 18260550038962975299 9962374 69 10737867438478037563 > 577.41 29.66 3.54 1.18 13.34 1.85 0.23 19.03 5.5 -3.02 0.51 0.91 0.18 4.44 > 1218.323 > 328.9 > 2 5 10 $$$$