60361850 -OEChem-05102402303D 48 51 0 0 0 0 0 0 0999 V2000 2.0349 1.1782 -1.5301 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2961 1.0886 -2.0585 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3858 -3.4278 0.7912 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9078 0.5417 -0.3847 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8092 -1.3368 -0.1857 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2139 1.0654 -0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6791 1.7647 -1.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3895 2.2578 -1.9193 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3780 1.2137 -1.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2588 -0.4658 0.3888 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9665 -0.8743 0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9165 -1.0422 1.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3319 -1.8592 0.8161 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2818 -2.0269 2.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9895 -2.4356 1.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0150 -2.2864 0.4726 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1530 -1.4577 -0.6174 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8231 -0.4019 -1.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8068 -2.6721 -0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1470 -0.5606 -1.6453 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1308 -2.8306 -0.8185 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8008 -1.7749 -1.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4366 2.0461 -0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6093 2.7972 0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5779 1.9725 1.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9231 3.4749 1.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8918 2.6502 2.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0643 3.4017 2.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0982 1.7684 0.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9228 0.2753 0.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3942 2.5678 -1.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1595 1.0423 -1.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0856 3.2249 -1.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4624 2.3216 -3.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4636 -0.4817 -0.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9160 -0.7504 1.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7918 -2.4730 3.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5119 -3.2003 2.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4239 -0.4124 -0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3683 -3.5434 0.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6886 0.2483 -2.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6411 -3.7761 -0.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8315 -1.8989 -1.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2908 2.8668 -0.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6543 1.4016 1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8360 4.0599 1.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2223 2.5948 3.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3084 3.9298 3.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 23 1 0 0 0 0 2 9 2 0 0 0 0 3 16 2 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 5 39 1 0 0 0 0 6 7 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 15 2 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 19 40 1 0 0 0 0 20 22 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 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 44 1 0 0 0 0 25 27 2 0 0 0 0 25 45 1 0 0 0 0 26 28 2 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > 60361850 > 0.8 > 1 192 129 29 22 172 191 245 21 121 32 59 267 288 147 253 69 109 143 103 236 202 78 186 34 230 122 222 229 182 80 99 249 101 30 43 243 302 306 188 74 83 79 184 226 56 297 39 203 273 126 131 162 153 281 296 173 91 11 301 265 294 223 308 45 305 166 106 291 10 161 264 180 66 13 164 268 49 134 105 102 213 190 270 300 185 44 200 216 119 244 65 201 298 183 241 219 198 310 77 292 285 158 303 170 247 227 266 256 46 258 52 128 171 295 282 177 116 163 205 181 195 228 289 86 160 64 309 135 214 81 232 276 240 137 272 57 168 269 157 252 114 67 92 142 277 212 293 123 279 50 307 275 112 36 290 194 133 120 255 254 210 140 179 97 271 299 233 238 51 96 125 284 196 113 237 234 246 12 146 14 145 211 60 242 152 204 35 61 42 197 274 70 225 20 73 136 250 148 33 199 251 37 62 132 217 127 159 248 150 189 193 155 231 75 187 283 26 47 287 71 286 278 104 151 220 206 257 174 25 156 87 124 88 207 8 235 98 108 54 208 175 100 5 209 141 260 261 138 24 89 218 169 117 239 93 304 9 263 178 18 110 111 149 154 280 259 55 48 215 63 95 221 118 84 167 72 2 68 130 165 17 90 176 4 76 53 94 85 6 19 224 28 3 262 107 7 15 27 139 58 23 38 16 115 82 31 40 41 144 > 41 1 -0.2 10 0.12 11 -0.15 12 -0.15 13 0.09 14 -0.15 15 -0.15 16 0.54 17 0.12 18 0.1 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.1 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.57 35 0.15 36 0.15 37 0.15 38 0.15 39 0.37 4 -0.48 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.55 6 0.3 8 0.06 9 0.57 > 6.8 > 7 1 2 acceptor 1 3 acceptor 1 5 donor 5 4 6 7 8 9 rings 6 10 11 12 13 14 15 rings 6 17 18 19 20 21 22 rings 6 23 24 25 26 27 28 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 03990C7A00000001 > 91.2656 > 35.523 > 10165383 225 17764058008735848880 10256941 240 17833233748316681929 11456790 92 18045229241296577745 11578080 2 18337963396899906572 11595378 159 15863789508813278023 12107698 1 17987791887733308477 12166972 35 16630232620174490125 12422481 6 18193253395552824584 12549972 3 18334019401456808498 12717326 135 17604972781085865092 12769317 202 18116151056813224351 12788726 201 17907017271152882454 13134695 92 18130511834218310470 13402501 40 17968948478746249095 13726171 33 17751660959140910125 14040221 97 18192725655942204052 14114206 34 17838658537088520948 14202776 33 17325482706548132732 14251757 17 18335989713693749984 14347329 18 17749117664042923965 14932702 115 18116740459496187004 20775438 99 17983543520864223175 21033648 29 18261396692833544597 22122407 14 17843151167806858849 22182313 1 18335424629141420137 23536364 44 17979381684658609790 23559900 14 18186806855134943437 238918 7 18196355121548490632 3388396 114 17703789266707951145 4371632 12 17915447505785842769 495365 180 18341604928061169989 508180 173 17985264075893159321 508706 21 18114463465441291831 5252454 2 17910698753508764558 550186 83 16443345343035806524 552612 73 18335719238813872825 57124632 79 18269558406881344056 574716 61 16916509267232536277 6376802 137 17692515729496467762 6823239 73 18040440992231934972 7399639 24 18051420869950014595 7808743 9 17530977860228231191 > 558.38 11.11 4.72 2.32 7.92 0.83 -0.5 3.98 3.58 -4.75 -2.08 0.52 1 5.87 > 1204.608 > 306.4 > 2 5 10 $$$$