51516822 -OEChem-04242406163D 38 40 0 0 0 0 0 0 0999 V2000 1.7080 -2.3298 -1.1195 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8017 -3.7060 -0.1531 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2076 1.5425 -1.7969 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2323 -0.5372 -1.6982 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1579 2.2325 1.9750 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.5540 -1.7684 0.1632 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9155 0.5163 1.4528 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8555 -0.5753 -0.9369 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3134 -1.1261 2.8272 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5527 -0.5717 0.7295 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3194 -0.9536 -0.3446 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4355 -1.4153 0.9356 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3971 -2.4237 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5114 -0.2435 -0.7497 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0441 -2.9556 -1.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0496 1.2823 1.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8430 0.9505 0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0749 0.7567 -0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5864 -1.7056 -0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2457 1.7893 -0.9487 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1317 1.0312 0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4734 3.0965 -0.5186 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5305 -1.2555 1.9803 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3593 2.3384 0.7873 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5302 3.3711 0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5859 2.6601 -2.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3836 0.8427 2.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6036 -2.7320 -2.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8655 -3.6615 -1.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7293 1.5186 -0.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0758 -0.6920 -1.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8187 0.2915 0.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8726 3.9492 -0.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1818 2.5536 1.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7083 4.3886 0.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3642 2.2805 -2.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0995 3.1122 -1.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0023 3.3894 -2.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 13 1 0 0 0 0 2 15 1 0 0 0 0 3 20 1 0 0 0 0 3 26 1 0 0 0 0 4 14 2 0 0 0 0 5 16 1 0 0 0 0 6 19 2 0 0 0 0 7 10 1 0 0 0 0 7 16 1 0 0 0 0 7 27 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 31 1 0 0 0 0 9 23 3 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 12 13 2 0 0 0 0 12 23 1 0 0 0 0 14 17 1 0 0 0 0 15 19 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 17 2 0 0 0 0 17 30 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 20 22 2 0 0 0 0 21 24 1 0 0 0 0 21 32 1 0 0 0 0 22 25 1 0 0 0 0 22 33 1 0 0 0 0 24 25 2 0 0 0 0 24 34 1 0 0 0 0 25 35 1 0 0 0 0 26 36 1 0 0 0 0 26 37 1 0 0 0 0 26 38 1 0 0 0 0 M CHG 1 5 -1 M END > 51516822 > 0.8 > 5 108 20 158 146 135 42 10 184 202 121 281 303 318 124 123 155 230 262 2 274 299 152 270 227 147 113 209 276 1 64 332 301 95 40 138 198 268 7 214 217 43 83 85 125 286 221 22 115 127 272 45 315 275 157 98 197 220 90 24 204 322 181 305 306 170 9 57 273 134 29 210 46 129 316 58 137 92 8 70 41 226 3 36 200 65 151 300 310 206 67 239 93 106 56 261 37 277 60 63 244 211 133 71 253 241 293 35 101 243 323 215 224 107 145 72 252 296 11 222 259 292 219 102 282 156 304 17 28 285 52 223 15 39 82 185 249 218 225 154 172 75 4 212 279 195 76 325 186 32 53 307 169 142 235 308 6 266 122 314 104 175 290 149 283 254 47 128 117 26 177 61 298 80 66 97 143 34 48 160 334 173 51 236 174 201 207 313 326 333 297 246 171 228 168 12 319 86 59 21 311 291 23 120 13 81 327 14 190 205 136 280 139 189 19 140 105 320 287 288 192 187 329 150 294 119 264 193 250 269 234 87 111 271 178 167 148 30 248 166 16 188 163 99 242 73 164 237 176 199 267 256 196 88 18 144 238 247 89 302 100 203 284 182 295 258 257 141 165 50 68 79 251 289 118 54 84 263 330 162 240 208 74 233 229 260 112 31 183 265 109 96 103 324 321 44 232 116 216 126 94 91 317 278 38 77 194 49 27 331 161 110 191 309 33 213 132 231 78 245 62 180 69 25 55 255 179 159 131 328 153 114 130 312 > 33 1 -0.08 10 0.08 11 -0.05 12 0.02 13 0.1 14 0.64 15 0.29 16 -0.05 17 -0.14 18 0.12 19 0.57 2 -0.29 20 0.08 21 -0.15 22 -0.15 23 0.54 24 -0.15 25 -0.15 26 0.28 27 0.4 3 -0.36 30 0.15 31 0.37 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.57 5 -0.85 6 -0.57 7 -0.58 8 -0.55 9 -0.56 > 6 > 10 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 cation 1 7 donor 1 8 donor 1 9 acceptor 5 1 10 11 12 13 rings 6 18 20 21 22 24 25 rings 6 7 10 11 14 16 17 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 0312159600000005 > 69.0702 > 50.813 > 10006869 2 18337663132349066075 10165383 225 18124045537188868396 10498660 4 18338502097953050799 1100329 8 17975973486417685623 11578080 2 18342469179425828216 12156800 1 12884673004940300516 12173636 292 18342449293051709493 12633257 1 18126556834599611264 128993 33 17829324683673835701 13140716 1 18264763255735834347 14081887 123 18269257114366522588 14386348 128 18120089477061354940 14955137 171 18122071064036211907 151778 21 17836654019763571361 15840311 113 17558576796772632963 18981168 100 17984110726591631105 19930381 70 17551215694355474913 20600515 1 17464228893049540688 21524375 3 18116709608477203770 23114952 82 17845099635291512350 23419403 2 16824805345979061459 23557571 272 18196360653207703338 238 59 17108439720703461077 350125 39 18339637820039045171 469060 322 17385721417885083669 6287921 2 18270122460330533308 6442390 28 18339369565208762803 81228 2 18115860957504733858 9925002 15 16975032087838754342 > 504.35 5.98 4.46 1.96 2.31 0.88 -0.56 -2.97 0.04 -2.45 0.78 0.5 -0.36 0.52 > 1072.009 > 280.4 > 2 5 10 $$$$