65817083 -OEChem-04192412293D 40 41 0 1 0 0 0 0 0999 V2000 6.5482 -0.5148 1.7357 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9413 -1.5094 -1.2514 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3732 0.2234 -1.4510 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9027 0.6175 0.0598 N 0 0 1 0 0 0 0 0 0 0 0 0 -4.1370 2.4357 0.4348 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3036 -2.0111 0.5686 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5673 -0.2165 0.5218 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2331 0.1284 0.4607 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7136 2.0091 0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3494 1.0648 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8312 2.9191 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8213 -0.2145 0.5989 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4565 -1.2095 -0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4233 -0.0403 -0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6968 -3.3405 0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9164 -0.1363 0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9468 -0.3417 1.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2152 0.1485 -1.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2763 -0.2624 0.6041 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5446 0.2281 -1.6458 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5752 0.0224 -0.7284 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2792 0.0382 1.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7620 2.4008 0.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6737 2.0679 1.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3196 0.7176 0.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4293 1.0522 -1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6799 3.9349 0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8056 2.9865 -1.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1675 2.4509 1.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6289 0.0123 1.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0483 -1.2859 0.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7014 -1.6511 1.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4416 -0.4356 1.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7316 -3.2980 -0.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6328 -3.9989 1.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0528 -3.7143 -0.6387 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7128 -0.5635 2.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4746 0.3194 -1.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7787 0.4499 -2.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6064 0.0874 -1.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 13 2 0 0 0 0 3 14 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 29 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 6 32 1 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 22 1 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 18 20 2 0 0 0 0 18 38 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 M END > 65817083 > 0.8 > 1 290 226 28 40 59 155 311 276 222 191 104 143 306 131 287 213 216 148 299 51 243 315 257 95 280 186 78 48 137 132 68 118 225 313 133 206 199 167 301 269 255 245 173 272 69 219 75 53 149 230 33 165 164 135 281 214 107 101 127 262 207 153 12 179 110 305 228 168 267 161 35 142 62 8 188 294 292 113 195 298 36 45 295 6 289 322 261 232 221 172 303 300 293 139 129 134 205 163 286 73 141 109 92 54 106 150 103 178 197 4 121 314 14 284 236 175 193 239 296 304 323 194 263 2 19 285 112 184 119 318 64 260 247 227 241 23 140 130 174 217 258 100 38 185 324 220 154 16 98 319 124 82 238 180 291 328 325 122 170 237 27 126 90 102 182 256 80 11 65 125 307 56 246 273 7 248 50 201 234 25 327 136 61 271 77 268 253 196 159 49 235 71 152 84 85 31 229 24 138 94 252 320 259 279 181 162 70 17 151 270 158 309 244 115 282 283 128 209 114 183 302 249 93 5 83 187 264 30 99 310 74 326 297 29 46 86 169 37 265 274 123 321 10 266 81 160 316 189 215 210 171 105 223 32 117 76 156 15 58 21 218 63 108 177 192 198 200 60 89 275 312 308 166 202 240 13 224 250 111 204 144 254 190 288 120 96 242 97 251 277 88 116 79 22 3 231 52 233 146 39 212 47 278 208 34 66 55 67 145 91 72 211 41 157 9 87 317 147 42 18 203 57 20 176 44 26 43 > 28 1 -0.18 10 0.27 11 0.27 12 0.33 13 0.57 14 0.57 15 0.3 16 0.12 17 -0.15 18 -0.15 19 0.18 2 -0.57 20 -0.15 21 -0.15 29 0.36 3 -0.57 32 0.37 33 0.37 37 0.15 38 0.15 39 0.15 4 -0.81 40 0.15 5 -0.9 6 -0.73 7 -0.55 8 0.33 9 0.27 > 7.2 > 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 5 donor 1 6 donor 1 7 donor 6 16 17 18 19 20 21 rings 6 4 5 8 9 10 11 rings > 21 > 0 > 1 > 0 > 0 > 0 > 1 > 6 > 03EC49FB00000001 > 48.108 > 45.673 > 10 15 17846484960155580418 10411042 1 18194964269979111795 10595046 47 18261396676276024700 10680689 15 17989487424434989775 10912923 1 17967818254044572668 11056379 131 18411710884781028687 11315181 36 18187080672163813856 11370993 144 16558206924869413423 11545043 162 18201998833055191594 12107183 9 17540246550061055968 12236239 1 17821731619544014712 12390115 104 17842852027508976353 12403259 415 17418097616028352308 12523318 42 18342170089812277994 12596602 18 18410002235807086272 12616971 3 17458349611128706660 13167823 11 18335701628920847010 13583140 156 17846487115627951118 13760787 5 16588030108631598134 14844126 61 18410289242433187691 15099037 37 18272374187187439503 15188451 53 18335128830475586162 15250474 111 18187357723309165434 17349148 13 17749394784239450106 17834072 33 18113903775436613436 17844677 252 18342741849102196088 18927931 339 18342177786694229271 19489759 90 18412260610450913960 200 152 17385723616428167862 20511986 3 17895183381604909300 20645477 56 18270966735100424473 20645477 70 15502371210842949138 21033648 29 16988267695439331176 21033650 10 18120683274145155332 21065201 7 18343305825568475742 21426921 1 18410858750616650409 21728266 224 18335415781308655027 2303208 19 17489317386474710214 23081809 10 17749112193019440462 23402539 116 18333729121918368878 23557571 272 18059026002995465925 23559900 14 18056775242938198766 268830 7 17240209828509321260 34797466 226 18060430122642059484 5104073 3 18342459287203503864 542803 24 18187088325938141932 573450 72 18261109651827086320 67856867 119 18188493587645525644 7495541 125 18342455984916789848 90127 26 16343710880924066104 > 402.38 14.57 2.46 1.29 14.14 0.26 0.19 3.76 -2.56 -6.78 -0.27 2.04 0.1 -0.91 > 823.194 > 231.8 > 2 5 10 $$$$