49790513 -OEChem-04252411123D 47 50 0 1 0 0 0 0 0999 V2000 -6.8441 1.7080 0.1274 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1044 2.6112 -0.8135 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.1990 1.0457 -1.8406 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1901 -3.5766 -0.6031 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8208 -3.0059 0.8789 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5784 5.0934 0.8562 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2365 -3.5879 0.6074 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6893 -1.4094 -0.6157 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8761 3.4238 2.2624 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1907 -1.2326 -1.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3623 -2.5135 -1.1212 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3529 -1.5903 -0.4393 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3131 -2.9271 -0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4237 -0.8318 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7763 -2.3505 -0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5314 0.5739 -0.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4117 -1.4613 0.7396 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2743 -2.8216 1.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9832 1.5271 0.5252 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1827 0.9775 -1.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8835 -0.9891 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0862 2.8839 0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2855 2.3342 -1.8063 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6923 -0.0267 -0.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7374 3.2874 -0.9479 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2519 -1.5376 1.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8694 0.3871 0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4291 -1.1239 1.8687 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2377 -0.1614 1.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5154 3.8781 1.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7338 1.4160 -0.6108 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5066 -1.1026 -2.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6853 -0.3270 -0.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0474 -2.8344 -2.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2786 -0.9204 1.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5012 -0.9667 -1.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0270 -3.3423 1.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4869 1.1591 1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6149 0.2475 -2.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7923 2.6482 -2.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4083 0.4035 -1.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8309 4.3382 -1.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6780 -2.2853 1.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7168 -1.5504 2.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1502 0.1471 1.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7741 2.4584 2.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4635 4.0986 2.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 31 1 0 0 0 0 3 31 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 15 2 0 0 0 0 6 30 2 0 0 0 0 7 13 2 0 0 0 0 7 18 1 0 0 0 0 8 15 1 0 0 0 0 8 21 1 0 0 0 0 8 36 1 0 0 0 0 9 30 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 15 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 18 2 0 0 0 0 17 35 1 0 0 0 0 18 37 1 0 0 0 0 19 22 1 0 0 0 0 19 38 1 0 0 0 0 20 23 2 0 0 0 0 20 39 1 0 0 0 0 21 24 1 0 0 0 0 21 26 2 0 0 0 0 22 25 2 0 0 0 0 22 30 1 0 0 0 0 23 25 1 0 0 0 0 23 40 1 0 0 0 0 24 27 2 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 26 28 1 0 0 0 0 26 43 1 0 0 0 0 27 29 1 0 0 0 0 27 31 1 0 0 0 0 28 29 2 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 M END > 49790513 > 0.8 > 5 64 332 228 117 184 78 295 334 305 165 290 191 161 314 79 240 137 158 225 250 297 194 211 202 68 299 132 120 232 89 337 256 101 154 156 235 2 200 29 328 244 168 316 259 248 105 336 306 76 223 9 66 138 327 135 302 341 73 238 124 275 114 324 236 217 229 169 296 242 118 26 127 192 82 33 188 77 7 130 157 252 222 60 178 270 199 247 197 278 113 280 272 8 333 102 311 70 307 220 243 152 319 128 193 261 103 255 303 309 262 111 269 99 245 293 343 162 59 209 153 300 173 1 210 317 163 227 313 258 149 285 339 123 3 41 110 216 276 150 294 54 286 271 213 141 321 115 292 75 212 116 25 345 133 189 6 136 125 19 48 214 342 239 257 86 318 207 224 107 215 32 146 338 74 289 331 63 308 96 21 93 51 277 204 134 196 182 325 301 291 131 40 100 108 335 55 241 23 34 67 201 315 88 22 268 282 170 283 140 27 195 53 344 208 56 322 221 186 279 30 57 90 38 121 190 346 203 11 80 126 310 323 159 198 58 65 180 253 13 44 320 72 122 31 166 226 281 326 265 10 329 330 83 98 17 91 231 185 284 298 144 219 18 62 129 254 106 4 246 15 177 230 340 142 92 94 205 28 287 112 160 14 266 181 264 47 151 237 81 43 139 87 61 233 71 85 167 187 84 274 148 24 263 164 119 179 206 104 234 176 16 36 12 251 218 109 267 260 49 95 143 304 175 312 155 172 52 273 45 174 145 183 50 147 97 171 42 35 20 69 288 249 46 39 37 > 42 1 -0.34 10 0.14 11 0.34 12 -0.14 13 0.39 15 0.57 17 -0.15 18 0.16 19 -0.15 2 -0.34 20 -0.15 21 0.12 22 0.09 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.14 28 -0.15 29 -0.15 3 -0.34 30 0.54 31 1.16 35 0.15 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.37 47 0.37 5 -0.57 6 -0.57 7 -0.62 8 -0.55 9 -0.8 > 6.6 > 8 1 5 acceptor 1 6 acceptor 1 8 donor 1 9 donor 5 4 10 11 12 13 rings 6 16 19 20 22 23 25 rings 6 21 24 26 27 28 29 rings 6 7 12 13 14 17 18 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 02F7BE3100000005 > 95.5053 > 40.712 > 10439779 11 18270669875292332248 10763959 59 18338803308046504582 10811444 77 18337941308405433989 10842077 115 17412451808050260289 10937287 8 18051408767095554014 11059845 2 17764560499110599752 11331351 85 18053373302544350606 11456790 92 17972038038049015145 12769317 202 18413673521315060085 12925494 130 18336266838306459057 13383661 66 13882529616146365629 13617811 41 17329422256472453487 13878862 14 18262217959547846279 13944108 23 18338808801330924644 13965767 371 17971453321206527500 14251764 38 18336832966303694197 14790565 3 17756158030828771756 14848178 96 18199188558274956336 150020 26 18334009484446283452 15082195 135 18270947017211608583 151778 21 18337392750697075430 15198563 99 17837234592880224518 15238133 3 18409165541696994330 15322535 138 17766547332846928016 15348495 7 17968105196515138715 15475509 84 18191020098025245746 15848702 68 18412261740349176518 16992727 255 18046927136886241388 17868525 174 18261386694577135970 19304152 47 17683813481008367864 21033650 10 15195021409484434955 21315764 268 18114180770931142439 21388113 180 18339642368789408173 21860390 5 18201723894892397542 22122407 14 18342186518753080433 23559900 14 18189341165002732643 3298306 158 18341050821577474817 4015057 19 18338506440481355031 4371632 12 17700396251555486273 5104073 3 17895489046385986299 5252454 2 18192434288890068470 58902169 19 17986655005847953855 60111433 81 17631146719625382264 6086070 43 18342176669802623150 6371009 1 18269827636700714745 > 583.59 13.86 5.74 1.59 23.2 3.09 -0.17 8.33 0.99 -7.24 -1.39 0.05 0.73 0.92 > 1299.193 > 312.2 > 2 5 10 $$$$