49795855 -OEChem-05082406113D 45 48 0 1 0 0 0 0 0999 V2000 -6.0401 -2.6180 1.5789 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.2993 -1.2044 -0.7017 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2492 3.2295 0.0711 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9845 2.5262 -0.8813 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2981 -4.7045 -1.2096 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4721 3.8503 -0.4981 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3029 0.7784 0.6616 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6507 0.8713 0.5439 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3003 2.0598 0.7181 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8787 1.6001 0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5913 2.9203 -0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1770 1.1588 0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6216 1.8293 0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5446 -0.2156 0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1389 2.0817 -0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7416 3.3964 -0.6264 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9526 -1.2433 -0.4519 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4909 -0.5144 1.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3068 -2.5699 -0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5773 0.2692 0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8449 -1.8409 1.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2531 -2.8687 0.7747 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6903 -3.6420 -0.9712 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1190 -0.7989 1.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2923 0.8358 -0.7386 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3754 -1.3003 0.6921 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5486 0.3342 -1.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2706 -3.4866 -1.5057 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0903 -0.7339 -0.3633 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7518 0.3089 1.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3331 0.1983 -0.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4539 2.3029 1.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1794 1.8026 -0.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4648 4.1387 -0.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8518 0.3111 1.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2377 -1.0046 -1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9599 0.2710 1.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5799 -2.0737 2.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5386 -3.8964 0.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5604 -1.2399 1.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9389 1.6630 -1.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1064 0.7742 -1.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8001 -4.4729 -1.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6667 -2.8719 -0.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3019 -3.0401 -2.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 29 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 13 2 0 0 0 0 5 23 2 0 0 0 0 6 11 2 0 0 0 0 6 16 1 0 0 0 0 7 13 1 0 0 0 0 7 20 1 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 16 2 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 19 1 0 0 0 0 17 36 1 0 0 0 0 18 21 2 0 0 0 0 18 37 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 28 1 0 0 0 0 24 26 1 0 0 0 0 24 40 1 0 0 0 0 25 27 2 0 0 0 0 25 41 1 0 0 0 0 26 29 2 0 0 0 0 27 29 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 M END > 49795855 > 0.8 > 1 277 161 186 245 113 223 96 117 249 50 11 69 176 90 56 30 91 194 262 126 147 144 241 100 225 274 83 261 219 185 235 155 246 151 89 68 283 227 17 71 189 269 279 250 172 294 215 74 292 248 268 184 141 220 45 12 293 98 136 258 124 259 133 178 281 9 260 181 104 142 107 85 165 112 16 282 150 108 87 6 92 180 243 252 52 193 276 286 271 145 149 200 221 140 280 177 94 167 84 106 14 88 247 211 173 192 183 244 169 37 237 59 264 53 123 195 46 77 116 272 263 242 159 97 19 210 82 234 62 240 111 218 163 66 156 118 278 10 224 266 95 28 239 134 168 47 275 231 43 48 287 51 105 229 64 201 76 146 67 256 101 265 35 23 284 217 4 214 230 202 2 273 233 78 138 254 65 251 232 24 8 198 182 49 7 44 128 152 22 174 289 204 154 29 257 236 99 31 3 93 21 162 170 131 75 196 70 222 5 115 33 226 120 290 129 18 253 187 55 143 119 153 36 25 197 207 179 148 20 26 42 208 132 79 255 139 127 205 216 121 57 199 267 102 61 206 213 27 125 72 54 288 109 171 158 81 135 291 188 60 166 203 191 137 212 58 73 41 209 238 86 190 13 228 38 130 103 63 270 34 110 175 157 15 40 32 114 80 160 122 285 164 39 > 37 1 -0.18 10 -0.14 11 0.39 13 0.57 15 -0.15 16 0.16 17 -0.15 18 -0.15 19 0.09 2 -0.19 20 0.12 21 -0.15 22 -0.15 23 0.42 24 -0.15 25 -0.15 26 0.18 27 -0.15 28 0.06 29 0.19 3 -0.36 33 0.15 34 0.15 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 5 -0.57 6 -0.62 7 -0.55 8 0.14 9 0.34 > 5.6 > 7 1 4 acceptor 1 5 acceptor 1 7 donor 5 3 8 9 10 11 rings 6 14 17 18 19 21 22 rings 6 20 24 25 26 27 29 rings 6 6 10 11 12 15 16 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 02F7D30F00000001 > 90.8817 > 35.638 > 11070050 100 14261353539613986340 11719270 70 18337104696237422488 11828532 37 17749395918607260971 11963148 33 18117270578398422122 12107183 9 18054523408997455441 12202916 173 18262226751526100202 12623949 98 18334868250556592007 13150687 139 18192171484886059884 1361 2 18413107290038695491 13989917 61 18340208587387398423 14429380 30 18194968426901241118 1454969 45 18411135810925896658 15250474 111 18200866409341355503 15419008 42 18118097231207206805 15483637 11 17833552675334802571 15510800 12 18336830792829164259 15537594 2 18059576961595193973 17134984 74 18198058278013083959 17492 89 18268147565663841948 17909252 39 18410857650852094912 19301679 30 18341343232263458561 19319366 153 18128815437853061764 1979834 28 18273208690780528266 20567600 70 18261386720346836114 20645477 70 18334855043184458272 21033650 10 16009020632546450181 21133410 58 18336531777802239143 21197605 99 18192717962431852282 21285901 2 17967244317164512197 21304303 282 16888942514234709636 21307412 95 17764025761847123524 21315759 227 18189892024385299870 21344244 181 17985573224082559044 22393880 68 17604134979142703865 23559900 14 18334283259000345177 23569914 152 17760329269170541495 23572383 38 18337945671817841339 239999 70 18114457946139512408 24771750 20 16811531350726068141 25222932 49 18125725835958832183 3004659 81 18113332011899298480 314194 84 18271803570960215049 345986 75 17704359861866117817 34797466 226 16443630207305981629 3882209 13 17324327763681979555 404807 78 17462868784144332786 4280585 95 17976253530874692874 4435113 14 18042420174014186795 4461854 278 18202284714864559534 46194498 28 17894908585286728285 463206 1 18271796969331983975 49967989 163 15610208785349633198 50009960 94 17823395215013105106 5104073 3 18342177769704764977 5309563 4 18340206263424176934 613672 6 18194951959668879070 6695519 79 17618243027339760705 7970288 3 18118396242440720658 > 563.83 14.89 5.48 1.26 26.17 1.84 0.08 8.89 1.43 -7.48 -1.7 0.15 0.97 1.07 > 1241.85 > 305.8 > 2 5 10 $$$$