52177119 -OEChem-04252409543D 39 40 0 1 0 0 0 0 0999 V2000 2.0636 2.2837 1.0629 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4749 -2.1809 1.4526 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5927 -3.7146 -0.0453 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1709 -0.8339 -0.4458 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5001 -1.6426 0.1067 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3580 -0.0179 -0.3431 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1283 1.3809 -0.9366 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5217 -0.7151 -1.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9829 2.1177 -0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8613 -1.8222 0.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8273 2.6820 -0.7718 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8461 -2.0685 -0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5675 -2.5098 0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8162 -0.9228 -0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1549 3.2302 0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9473 2.9615 1.4384 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4713 -0.5844 1.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0623 -0.1969 -1.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3728 0.4800 1.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9637 0.8675 -1.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6190 1.2059 -0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6081 0.0769 0.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9223 1.3026 -2.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0356 1.9872 -0.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4394 -0.1240 -0.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7129 -1.6988 -0.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3120 -0.8690 -2.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5631 -0.6961 -1.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5069 2.6964 -1.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8377 -2.5570 -1.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1347 -2.8391 0.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3338 -0.6565 0.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7900 3.7539 0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8621 3.1731 2.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2864 -1.1413 1.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5563 -0.4495 -2.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8824 0.7440 1.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1547 1.4334 -2.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3203 2.0350 -0.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 16 1 0 0 0 0 2 10 2 0 0 0 0 3 13 2 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 28 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 2 0 0 0 0 10 13 1 0 0 0 0 11 15 1 0 0 0 0 11 29 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 16 2 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 19 1 0 0 0 0 17 35 1 0 0 0 0 18 20 2 0 0 0 0 18 36 1 0 0 0 0 19 21 2 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 M END > 52177119 > 0.8 > 1 210 251 8 150 310 223 3 105 216 24 241 47 62 242 130 298 2 59 279 249 169 215 61 118 63 284 248 227 101 218 46 312 108 300 258 175 267 291 180 236 122 229 48 263 132 50 207 44 174 58 160 205 51 179 166 82 254 154 83 225 85 304 192 20 256 60 286 264 124 99 219 307 9 137 303 74 123 306 189 27 222 204 168 282 202 274 257 75 26 187 287 176 247 275 92 182 127 141 314 25 113 84 289 243 14 296 253 79 121 273 165 186 7 22 299 195 238 213 230 157 308 54 98 200 232 145 203 93 276 129 259 57 144 139 149 309 143 255 70 69 136 283 5 162 45 102 295 305 115 173 56 13 239 297 265 234 266 19 198 33 270 194 39 212 313 231 294 55 18 66 68 184 237 36 293 41 112 199 171 301 290 220 133 96 126 17 164 224 12 4 197 135 42 11 142 73 208 104 161 77 217 260 52 278 311 193 262 43 151 163 80 94 128 272 292 76 196 15 285 245 103 71 64 250 277 125 288 97 235 34 114 271 211 190 87 65 10 240 53 188 117 261 120 35 233 109 111 32 106 246 146 252 6 156 134 201 110 228 72 181 37 116 185 29 155 49 119 31 172 153 159 131 30 158 28 88 183 89 16 40 221 281 209 226 191 95 107 206 23 21 167 38 148 86 280 178 170 91 138 100 177 214 269 67 81 140 268 302 244 90 147 152 78 > 30 1 -0.28 10 0.63 11 -0.15 12 0.44 13 0.63 14 -0.14 15 -0.15 16 -0.01 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 28 0.37 29 0.15 3 -0.57 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.73 5 -0.73 6 0.3 7 0.18 9 -0.04 > 8 > 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 5 1 9 11 15 16 rings 6 14 17 18 19 20 21 rings > 21 > 1 > 0 > 0 > 0 > 0 > 1 > 4 > 031C28DF00000001 > 24.5593 > 35.527 > 10366900 7 17822299036701598867 104564 63 18197221334546807180 12553582 1 18340765931906494025 12769317 202 18262510399750350679 12788726 201 18198064668776941416 13122387 1 18266742368339432649 14713325 29 16236209752434583660 151778 21 18189631603660274453 17093844 170 18409439289431934200 17921350 177 16589400090955432077 18219364 16 18335145327555389083 22749437 52 18052245491033481025 238 59 18047433916528442927 3014063 31 18339644425814602676 350125 39 18193565686397656747 3524813 1 18187364333041475877 7226269 152 18409166641282267236 7832392 63 18341331192694992318 81228 2 17472693624897031155 > 404.6 8.28 4.17 1.27 5.05 0.22 -0.07 0.71 1.44 -2.44 -0.96 0.2 0.36 0.08 > 845.034 > 229.3 > 2 5 10 $$$$