55433164 -OEChem-04182400433D 52 55 0 1 0 0 0 0 0999 V2000 4.8389 1.9136 0.6882 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8850 -0.5413 1.4716 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1246 -1.2888 -2.5983 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.5892 -1.3044 3.3174 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8618 -0.2099 2.4962 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7458 -1.3845 1.7969 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5922 3.4910 -0.1904 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6996 -1.2069 0.1182 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7606 1.1875 -0.3902 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8443 -1.4614 -1.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6004 -2.3584 0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7282 -1.7148 -2.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5096 -2.6236 -0.7755 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6994 -2.8654 -2.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1849 1.1477 -0.6449 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2820 0.9556 0.7874 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4836 1.3531 -2.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7942 -0.1015 -0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0969 0.1545 -2.9836 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9076 1.0741 0.5809 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2073 -1.2070 -0.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3823 2.2473 0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1310 2.0103 0.4524 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0811 2.3742 -0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9306 -0.1579 1.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2316 3.3021 -0.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6058 3.1836 -0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7546 -2.3281 -0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4702 -1.2773 1.9838 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8833 -2.3634 1.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2087 -0.6031 -1.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1968 -2.3260 -0.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0002 -3.2453 0.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2251 -2.1258 1.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2972 -0.8063 -2.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1043 -1.9399 -3.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1473 -3.4909 -0.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1728 -1.7629 -0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1405 -3.8044 -1.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3738 -2.9755 -2.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6341 2.0074 -0.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5513 1.5725 -2.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9418 2.2340 -2.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2349 0.3908 -4.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0433 -0.1086 -2.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2553 0.3111 -0.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2490 0.2636 0.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6114 0.6828 1.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8421 4.2223 -0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2537 4.0146 -0.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0893 -3.1933 -0.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3062 -3.2382 1.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 2 8 1 0 0 0 0 2 16 1 0 0 0 0 3 19 1 0 0 0 0 3 21 1 0 0 0 0 4 29 1 0 0 0 0 7 24 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 15 1 0 0 0 0 9 24 1 0 0 0 0 9 46 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 41 1 0 0 0 0 16 20 1 0 0 0 0 16 23 2 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 21 2 0 0 0 0 18 25 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 22 2 0 0 0 0 20 47 1 0 0 0 0 21 28 1 0 0 0 0 22 24 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 25 29 2 0 0 0 0 25 48 1 0 0 0 0 26 27 2 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 28 30 2 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 30 52 1 0 0 0 0 M END > 55433164 > 0.8 > 1 283 296 237 129 313 13 65 242 14 115 75 208 356 252 74 112 8 188 331 317 131 278 186 91 336 239 183 272 302 250 26 22 218 321 325 18 326 60 197 231 130 324 355 287 182 251 100 329 330 268 101 172 165 11 282 281 290 108 20 280 254 127 59 234 5 54 217 28 258 119 306 226 164 185 285 43 328 350 320 206 353 58 212 160 333 137 176 48 23 293 323 76 228 104 318 159 21 335 116 10 257 207 173 300 170 184 322 259 247 347 269 295 249 142 348 199 245 25 167 241 303 292 343 319 354 9 289 7 332 27 66 4 93 144 225 274 42 344 349 256 56 211 299 253 125 149 2 162 203 298 346 50 55 273 175 36 94 210 3 213 126 204 57 34 79 67 277 139 194 338 109 128 154 340 238 327 337 316 304 189 232 110 342 286 73 72 32 156 334 178 158 227 46 19 233 177 12 305 70 308 84 205 216 345 221 276 82 15 166 168 223 246 288 51 6 180 244 29 291 209 352 271 63 68 135 235 284 106 341 83 77 262 148 151 31 140 95 146 134 181 107 267 88 123 163 314 169 89 198 202 53 193 49 80 69 264 105 78 315 155 263 132 152 96 40 294 86 161 150 71 270 103 99 215 124 196 37 179 192 230 297 351 118 33 220 61 98 90 39 24 311 307 339 301 309 44 171 45 248 265 153 87 236 133 310 200 64 145 243 147 260 38 122 17 136 16 279 229 52 255 92 312 111 195 143 222 174 138 275 85 30 114 35 113 224 190 187 266 121 81 47 141 201 261 240 191 117 214 62 97 102 41 219 157 120 > 33 1 -0.18 10 0.36 11 0.36 15 0.44 16 -0.01 18 -0.14 19 0.23 2 1.45 20 -0.15 21 0.1 22 0.09 23 0.18 24 0.54 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.19 3 -0.33 30 -0.15 4 -0.19 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.15 51 0.15 52 0.15 6 -0.65 7 -0.57 8 -0.85 9 -0.73 > 7 > 8 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 6 16 20 22 23 26 27 rings 6 18 21 25 28 29 30 rings 6 3 15 17 18 19 21 rings 6 8 10 11 12 13 14 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 034DD7CC00000001 > 57.3073 > 40.629 > 10010297 198 18125183729582762881 10319926 262 14045747040374703301 10462674 369 16444768248758212819 10794284 68 14620798185524858282 10928967 22 18410860953561067671 11135609 12 18341896268546247352 11421498 54 17845948449362210616 11488393 25 18338516443265515184 12422481 6 17489317330049220311 12623949 98 17755034317170980715 13103583 49 15554160377068951022 1361 87 18260833687330950447 14114206 34 17896315818525621941 14950920 106 15769478889823842923 15361156 5 18411699846456933853 15669420 48 16082520918508622334 16991981 162 15647325278941014487 17909252 39 18342468028152559672 19315092 285 15551872374891428773 20693207 138 17821723953481097965 20764821 26 18270116945466276022 21095088 737 11602830111765945437 2260408 40 17775011180658285314 22907989 373 14562539487694835321 3383291 50 18199739255715103325 3737641 26 18272097105888750656 4280585 95 18122332494452539604 4408954 64 17683007380994533321 44317340 157 11169902906056095835 613672 6 18266156405613447336 6636798 310 15552722271468003879 6823239 73 18409165476797426272 7918774 8 18199479783323496182 > 592.11 13.24 4.11 2.66 1.4 1.35 -0.09 -10.51 -0.94 -3.92 1.11 2.75 -1.58 2.72 > 1233.9 > 338.8 > 2 5 10 $$$$