43955013 -OEChem-03282410063D 54 57 0 1 0 0 0 0 0999 V2000 4.0892 0.6232 1.3155 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4592 -0.0167 -1.4530 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2971 1.4236 1.2320 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4900 0.3780 2.6152 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6746 -2.5950 1.3326 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9467 -1.5625 -0.5215 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8739 -0.0837 -1.0746 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1547 -0.3787 0.8394 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4524 -0.3629 0.8249 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2090 0.5212 0.4813 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3673 -0.9568 0.5189 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1276 -1.4915 -0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8337 1.4111 0.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5245 0.8942 0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9332 -1.5408 0.7448 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5768 -0.8509 -0.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1571 -0.4791 1.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1502 2.6398 -0.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5372 1.6818 -0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8209 -1.4374 -0.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1594 3.3795 -0.8959 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8527 2.9069 -0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2113 -0.8796 0.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5123 -0.9311 -1.4931 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6412 -0.0713 -2.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6822 -0.5124 0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8394 0.0781 0.6486 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7368 -1.2496 -1.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0512 -0.0692 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9487 -1.3968 -1.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1059 -0.8066 -1.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5044 0.4836 -0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4826 1.2516 0.8016 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6264 -1.6369 1.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3180 -2.5136 -0.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8798 -0.9215 -1.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1366 -1.2562 2.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3966 0.4679 1.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1536 3.0526 -0.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4954 1.3619 -0.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1859 -2.1416 0.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4034 4.3330 -1.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0759 3.4882 -1.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5193 -1.1634 -1.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7068 0.5457 -3.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5047 0.1850 1.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7960 0.6533 1.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8853 -1.7352 -1.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9911 -1.9711 -2.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0056 -0.9644 -1.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0871 1.0424 1.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1593 2.2925 0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5401 0.7989 1.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4744 1.2276 0.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 16 1 0 0 0 0 2 25 1 0 0 0 0 5 15 2 0 0 0 0 6 23 2 0 0 0 0 7 32 2 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 9 23 1 0 0 0 0 9 26 1 0 0 0 0 9 46 1 0 0 0 0 10 29 1 0 0 0 0 10 32 1 0 0 0 0 10 51 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 34 1 0 0 0 0 12 15 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 18 2 0 0 0 0 14 19 2 0 0 0 0 16 20 2 0 0 0 0 17 23 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 21 1 0 0 0 0 18 39 1 0 0 0 0 19 22 1 0 0 0 0 19 40 1 0 0 0 0 20 24 1 0 0 0 0 20 41 1 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 24 25 2 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 27 47 1 0 0 0 0 28 30 1 0 0 0 0 28 48 1 0 0 0 0 29 31 1 0 0 0 0 30 31 2 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 32 33 1 0 0 0 0 33 52 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 M END > 43955013 > 1 > 3 285 214 13 215 251 317 311 128 316 88 269 295 290 51 121 308 155 48 289 92 169 162 255 323 240 70 250 218 338 196 268 233 170 297 179 306 273 187 95 302 281 328 271 232 236 300 79 225 41 12 307 144 247 129 5 89 40 223 292 325 314 305 249 141 260 261 125 168 62 226 75 182 96 147 262 15 158 211 217 327 275 126 120 44 239 319 73 115 248 50 326 336 181 35 221 256 97 64 219 265 185 272 130 216 114 264 287 231 279 131 4 197 93 178 74 277 55 245 267 56 329 270 324 65 254 234 318 173 180 127 276 310 337 27 57 159 150 183 77 293 107 238 151 331 322 263 253 135 108 43 165 333 203 259 204 312 60 258 301 207 190 202 266 18 84 257 332 86 198 82 132 53 246 229 313 228 160 39 237 152 111 157 304 166 252 212 184 54 91 156 133 11 80 274 113 136 7 224 206 149 189 90 103 98 33 288 335 163 1 116 124 139 78 188 222 72 195 61 106 81 320 243 22 303 192 235 278 134 148 117 298 309 201 23 286 118 20 36 161 59 85 87 146 119 210 143 68 164 34 227 26 153 2 66 296 9 242 76 283 244 28 145 99 140 291 14 138 8 154 241 213 104 83 101 230 122 186 174 69 47 71 58 177 176 17 191 171 100 208 330 10 321 105 112 200 284 37 38 220 137 25 205 30 6 339 167 123 49 175 172 282 31 194 102 294 280 16 19 334 94 142 315 32 24 29 109 110 67 63 46 193 299 42 199 45 52 21 209 > 46 1 1.2 10 -0.55 11 0.29 12 0.06 13 -0.01 14 0.12 15 0.57 16 -0.04 17 0.36 18 -0.15 19 -0.15 2 -0.28 20 -0.15 21 -0.15 22 -0.15 23 0.57 24 -0.15 25 -0.01 26 0.12 27 -0.15 28 -0.15 29 0.12 3 -0.65 30 -0.15 31 -0.15 32 0.57 33 0.06 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.37 6 -0.57 7 -0.57 8 -0.48 9 -0.55 > 7.6 > 12 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 5 2 16 20 24 25 rings 6 13 14 18 19 21 22 rings 6 26 27 28 29 30 31 rings 7 1 8 11 12 13 14 15 rings > 33 > 0 > 1 > 0 > 0 > 0 > 1 > 8 > 029EB34500000003 > 99.7343 > 60.929 > 10 15 14851606579399747851 10162869 55 9799399002716503361 10165383 225 16877666759554374890 10816530 90 17968097568832673076 11115154 58 18202570565942894600 11719270 70 11815900058749155556 12166972 35 18201720677803695520 12236239 1 17988637532264911859 12741549 16 17846491510208067472 13692114 37 9367342639463887468 13726171 33 14418397846350869479 14068700 675 18130792231206066616 14117953 113 18272370854741496909 14170010 4 18408884048722711201 14294032 229 17487631728187072417 14918310 93 17916590826059251462 15131766 46 15623941045560953344 15183329 4 18342177765155978695 15439362 3 18045790241382916780 15475509 8 18410015429377004108 1577012 14 18341893060865125421 15840311 113 17989483047758281561 15849732 13 17989205945084333775 16090146 7 17774737419348743307 16728300 4 13684911364030392772 16994733 274 14201687511194963510 18608769 82 16877952659228147899 21057603 130 16630520710445374182 21304304 249 14045749205613292044 21792961 116 17603586279817086498 23559900 14 18337954618313541640 23576562 1 18189062069163058967 24771293 8 18267569390410715448 249057 3 18342739628730756423 3004659 81 17988922271179585627 335352 9 18408608066956327159 3633792 109 18201441410962303928 397830 11 17677061252434396545 4340502 62 9007060158658105016 465052 167 14476962307250296954 5372103 7 16009894873782363620 54076057 255 17676775344297503868 58260988 393 12973874914787163486 59682541 35 14418143915806021839 6081469 158 17704076148910323310 70251023 43 18046905979376135714 > 632.82 24.13 2.48 1.63 45.1 1.84 -0.04 -1.44 6.35 -2.5 0.47 -1.53 -0.16 -0.69 > 1363.094 > 345.1 > 2 5 10 $$$$