20923160 -OEChem-04242419543D 54 57 0 0 0 0 0 0 0999 V2000 -2.6482 -2.1301 -0.7373 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -4.0202 1.4448 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6700 -1.7118 -2.1319 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5306 -3.2014 -0.2977 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6224 0.9993 -2.0335 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6151 -1.3865 0.5849 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5309 2.0021 -1.7530 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9727 -0.5665 -0.8960 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9145 -0.7615 0.2502 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9738 1.4163 1.2556 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 -1.8047 -1.4819 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3548 -2.3913 -0.7073 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0125 -2.5836 -0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0509 -2.0386 -1.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7641 -3.4770 0.7275 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4819 0.6789 -1.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2241 1.6265 -0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9643 -0.5017 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6109 -3.2809 0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1116 0.9142 0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0529 0.4213 0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5476 -3.8255 1.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7671 1.6847 0.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1736 2.9960 -0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4713 2.4137 -0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7126 2.1130 1.8185 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0494 3.5866 0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9143 2.7685 1.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1291 3.5854 -0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3702 3.2847 2.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0783 4.0210 1.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2151 -3.3083 2.6041 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5123 2.4774 -2.6307 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 -1.6127 -2.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3303 -2.5196 -1.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1292 -1.3401 -1.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6277 -3.5611 0.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3519 -0.9001 1.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1793 0.2888 0.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6593 0.4957 -0.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7487 -4.5211 1.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4911 3.5950 -0.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1663 1.5472 2.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0624 4.6631 0.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6037 3.2075 2.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6834 4.1637 -0.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3315 3.6236 3.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5906 4.9332 1.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7263 -3.7364 3.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2965 -3.4322 2.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9828 -2.2399 2.5486 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7380 3.5048 -2.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5218 2.4407 -2.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5049 1.8441 -3.5220 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 9 1 0 0 0 0 1 13 1 0 0 0 0 2 15 1 0 0 0 0 2 32 1 0 0 0 0 5 16 2 0 0 0 0 6 18 2 0 0 0 0 7 25 1 0 0 0 0 7 33 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 8 18 1 0 0 0 0 9 21 1 0 0 0 0 9 38 1 0 0 0 0 10 20 1 0 0 0 0 10 28 2 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 2 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 36 1 0 0 0 0 15 22 1 0 0 0 0 16 17 1 0 0 0 0 17 20 2 0 0 0 0 17 24 1 0 0 0 0 18 20 1 0 0 0 0 19 22 2 0 0 0 0 19 37 1 0 0 0 0 21 23 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 24 27 2 0 0 0 0 24 42 1 0 0 0 0 25 29 2 0 0 0 0 26 30 1 0 0 0 0 26 43 1 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 29 31 1 0 0 0 0 29 46 1 0 0 0 0 30 31 2 0 0 0 0 30 47 1 0 0 0 0 31 48 1 0 0 0 0 32 49 1 0 0 0 0 32 50 1 0 0 0 0 32 51 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 > 20923160 > 1.2 > 1 66 281 179 274 239 166 135 25 271 109 75 301 267 321 208 137 277 198 272 165 238 181 214 142 233 78 219 248 185 158 226 103 289 290 213 245 212 236 167 285 91 117 250 210 106 252 234 230 178 288 258 294 194 195 303 207 237 287 49 139 99 81 313 199 244 180 188 205 144 232 189 159 56 154 164 197 235 87 228 69 261 140 73 286 34 20 309 101 36 322 12 7 177 298 98 259 275 112 283 320 249 255 13 143 168 114 270 247 211 90 246 269 74 115 200 306 254 113 121 17 62 251 160 93 242 284 161 176 300 229 156 118 71 314 171 163 145 24 253 265 19 58 293 276 279 257 193 57 37 88 151 182 216 280 225 82 231 223 119 318 240 111 218 266 134 86 108 30 222 97 263 221 224 162 215 190 291 104 42 299 54 124 302 94 203 52 105 39 243 131 175 317 141 96 204 155 150 60 262 59 33 123 23 311 217 183 191 116 126 89 202 308 174 148 85 14 9 268 44 172 153 127 169 186 310 133 67 241 319 307 46 95 51 173 6 128 8 18 227 79 157 3 84 107 264 100 296 282 92 102 312 201 83 305 125 138 16 68 206 2 80 21 4 43 129 110 315 297 149 187 15 5 147 184 295 130 316 35 45 22 122 146 41 55 40 292 11 63 61 70 10 260 31 152 273 47 65 304 77 278 132 256 136 220 120 170 72 48 32 53 26 76 209 38 28 50 27 29 64 196 192 > 44 1 1.45 10 -0.62 11 0.44 12 -0.14 13 -0.01 14 -0.15 15 0.08 16 0.54 17 0.09 18 0.54 19 -0.15 2 -0.36 20 0.4 21 0.5 22 -0.15 23 -0.14 24 -0.15 25 0.08 26 -0.15 27 -0.15 28 0.16 29 -0.15 3 -0.65 30 -0.15 31 -0.15 32 0.28 33 0.28 36 0.15 37 0.15 38 0.42 4 -0.65 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 -0.57 6 -0.57 7 -0.36 8 -0.42 9 -0.91 > 8.2 > 12 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 5 8 16 17 18 20 rings 6 10 17 20 24 27 28 rings 6 12 13 14 15 19 22 rings 6 23 25 26 29 30 31 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 013F431800000001 > 94.1566 > 61.043 > 10439779 11 18267859498092167666 10670039 82 18050865600157722340 1100329 8 18194966240846900086 12633257 1 18266170644015888460 12655364 131 17834629935390399042 12788726 201 18195532725072544181 12925494 130 17834127342629167841 14251764 38 18343017813646350200 150020 26 17464276932137596069 16112460 7 18340478972879246472 18603816 31 14275944123983161856 20511986 3 17343763916277427040 20567600 299 17329141373921700613 20764821 26 18412544301573246672 21591340 35 18055640503698971856 21716022 299 13251135236100749151 23558518 356 18410858784448848806 4616759 239 17032449646711088192 469060 322 17906757030114565371 4742675 86 18199191874058163867 5252454 2 18190761742261527621 6036956 94 17905323279847948533 653340 110 18339927133420417208 9981440 41 18338222890361084410 > 632.82 9.79 6.92 2.1 4.79 1.55 0.13 -10.9 -1.96 -3.49 -2.79 -1.61 -0.26 0.65 > 1372.701 > 348.3 > 2 5 10 $$$$