5280637 -OEChem-04252410123D 52 55 0 1 0 0 0 0 0999 V2000 -3.6328 0.0537 -0.5640 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8235 0.7781 1.5010 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8050 -1.8628 1.2056 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0690 -2.5108 -1.5137 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4146 -1.1778 2.7859 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9686 -0.1910 -3.2201 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7447 0.0313 0.4373 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2793 4.3783 -0.2707 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2353 3.8740 -0.8239 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6665 -0.7218 0.3213 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0314 -3.4054 -0.0207 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4749 -1.7541 0.6962 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5645 -1.3935 -0.7867 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7153 -0.6842 1.4808 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1883 -1.0117 -1.3370 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4004 -0.3184 0.7925 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2708 -0.5356 -2.7839 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6370 1.2546 1.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5254 0.4141 0.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5367 2.5823 0.6091 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6873 0.9043 0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7856 2.2308 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3248 3.0755 0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0768 2.7220 -0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9611 0.4888 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1825 1.7433 -0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0306 -0.5296 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3622 -0.1475 0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7152 -1.8795 -0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3725 -1.1095 0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7254 -2.8414 -0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0540 -2.4564 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0091 -2.7375 0.8344 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2750 -0.5684 -0.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3422 0.2053 1.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4979 -1.8654 -1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7155 -1.1757 0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9009 0.3551 -2.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6609 -1.3146 -3.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2642 -2.5390 0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4412 -3.2458 -1.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8591 -1.9700 2.6885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6293 0.4957 -2.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5869 -0.6164 1.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4068 3.2324 0.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 2.0951 -0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6072 4.6065 -0.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6427 0.8909 0.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6892 -2.2068 -0.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4636 -3.8871 -0.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2294 -1.5150 0.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6253 -4.2791 -0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 2 18 1 0 0 0 0 3 12 1 0 0 0 0 3 40 1 0 0 0 0 4 13 1 0 0 0 0 4 41 1 0 0 0 0 5 14 1 0 0 0 0 5 42 1 0 0 0 0 6 17 1 0 0 0 0 6 43 1 0 0 0 0 7 21 1 0 0 0 0 7 25 1 0 0 0 0 8 23 1 0 0 0 0 8 47 1 0 0 0 0 9 24 2 0 0 0 0 10 30 1 0 0 0 0 10 51 1 0 0 0 0 11 32 1 0 0 0 0 11 52 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 19 44 1 0 0 0 0 20 23 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 26 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 46 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 48 1 0 0 0 0 29 31 2 0 0 0 0 29 49 1 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 31 50 1 0 0 0 0 M END > 5280637 > 0.8 > 3 274 184 233 337 12 244 134 355 254 327 201 34 95 296 282 74 275 209 142 181 99 330 197 324 347 71 267 335 8 25 332 262 331 288 77 321 172 326 199 277 229 249 33 239 223 30 294 247 174 325 263 85 167 35 228 2 91 24 316 98 200 21 246 218 289 236 62 32 141 26 356 132 237 323 28 334 13 177 338 163 84 258 290 72 97 118 27 50 196 166 4 82 79 242 17 205 23 162 318 187 322 18 140 336 43 210 232 354 10 51 161 342 307 309 31 251 224 265 9 29 255 310 202 86 87 341 5 20 297 234 220 248 138 268 240 221 22 353 112 176 1 76 195 178 212 339 175 345 226 352 261 276 313 235 113 299 215 152 15 319 250 6 108 305 19 150 295 14 333 192 315 245 128 7 207 346 304 136 231 75 92 311 300 191 350 349 302 11 127 208 204 147 168 88 144 16 257 259 126 219 260 66 165 225 73 148 344 243 169 101 188 213 143 123 129 343 198 70 182 137 256 206 306 278 329 133 80 340 203 122 110 185 96 273 230 131 160 264 102 116 348 146 281 104 314 94 183 158 194 103 189 117 283 114 193 106 121 149 130 139 270 153 54 145 124 164 135 46 171 222 119 312 292 159 179 173 351 317 238 190 227 37 301 155 271 64 291 241 90 320 93 216 81 253 266 180 272 151 60 279 115 49 100 125 285 214 53 36 186 154 293 269 280 58 52 109 61 78 308 59 57 284 63 303 120 170 287 65 68 298 83 252 111 217 67 69 157 211 286 39 45 89 55 107 41 328 48 56 105 156 47 38 40 44 42 > 45 1 -0.56 10 -0.53 11 -0.53 12 0.28 13 0.28 14 0.28 15 0.28 16 0.56 17 0.28 18 0.08 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 0.09 23 0.08 24 0.47 25 0.05 26 -0.14 27 0.03 28 -0.15 29 -0.15 3 -0.68 30 0.08 31 -0.15 32 0.08 4 -0.68 40 0.4 41 0.4 42 0.4 43 0.4 44 0.15 45 0.15 46 0.15 47 0.45 48 0.15 49 0.15 5 -0.68 50 0.15 51 0.45 52 0.45 6 -0.68 7 -0.16 8 -0.53 9 -0.57 > 5.2 > 19 1 1 acceptor 1 10 donor 1 11 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 donor 1 9 acceptor 6 1 12 13 14 15 16 rings 6 18 19 20 21 22 23 rings 6 27 28 29 30 31 32 rings 6 7 21 22 24 25 26 rings > 32 > 5 > 0 > 0 > 0 > 0 > 1 > 57 > 0050937D00000003 > 104.825 > 96.526 > 10 15 12535350094952660979 10411042 1 18335990796120720536 10577160 103 16226057729873557996 10622 236 18413105043791521811 10670039 82 14634863158876937223 11135926 11 18119820354854127972 11211813 128 18343303640380077626 11227688 84 18191024491777432778 11410812 94 16153699879088265974 11497681 19 18271530789630528974 12107183 9 18269292192230041401 12166972 35 18040159517465857078 12342043 65 17316223586027674587 12390115 104 9294990397926327384 12422481 6 17203055079647930815 12559416 138 18342166731380805918 12633257 1 15769773589326215153 12655364 74 13032932038279364066 13540713 5 18265922227081507424 13673619 4 17458921426332289027 13782708 43 17749952284127630979 14429380 30 18336833009285080698 1454969 45 18410579509661237244 14950920 106 16271915013371172210 15183329 4 15719387326574878722 15320294 125 17489871570547619415 16126227 98 8611314587524288866 1813 80 18201168723272506989 19315092 285 17703507791725251120 20028762 73 18272936020587371430 21033650 10 16008743589770065501 22393880 68 17531237387953402403 23522609 53 17913804762252321864 23536364 44 18040990705301494565 23559900 14 18116156743001680704 24771750 20 17175479598696854564 25025965 108 18194949761216551026 314194 84 18340775913663567864 34797466 226 16516533364355686525 3882209 13 17247768794788739594 4015057 19 18262245533169503097 44880568 143 17022618659305112572 46194498 28 17314230140659415797 513202 73 18342455889910460143 5937810 71 8933558966463660522 5969126 39 18337388245561556312 636775 72 8716815456047086854 6431902 208 18410573946861190586 6691757 9 17487908804874613665 6712543 237 15769777918347775967 7970288 3 18411702110031435451 96874 4 18130782391183017511 > 593.98 17.78 4.12 1.79 8.46 2.96 -0.85 -21.27 0.2 3.11 -0.56 -4.45 -0.6 -0.68 > 1304.787 > 317.1 > 2 5 10 $$$$