2981331 -OEChem-04252407403D 38 41 0 0 0 0 0 0 0999 V2000 -3.6304 2.8234 0.7131 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9817 -3.7563 0.4303 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 2.5651 -0.6801 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5927 0.3702 -0.4505 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4137 1.4235 -1.1620 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1821 -0.9155 -0.6724 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0271 -0.8574 -0.0952 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9555 0.2383 0.0271 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7381 0.3146 -0.7814 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8162 1.4441 -1.5338 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0757 -1.5901 -0.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7629 1.5167 -0.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4336 1.4838 -0.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0951 -3.0396 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8651 1.4516 -0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7529 0.6395 -0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1940 -3.8558 -0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4377 1.0477 1.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4722 2.5423 0.5793 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9287 2.2200 1.6526 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6438 0.3335 -0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7649 -5.1568 0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5657 -5.0433 0.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8200 2.4823 0.9162 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5109 1.3181 0.6216 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0500 0.5681 -2.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9908 2.3153 -2.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9491 2.3273 -1.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9883 -0.2525 -0.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1859 -3.5632 -0.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2615 0.5089 1.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9101 3.4443 0.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2569 2.7507 2.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2786 -0.5379 -0.8155 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3520 -6.0636 0.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3171 -5.7463 0.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3138 3.3199 1.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5639 1.2206 0.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 20 1 0 0 0 0 2 14 1 0 0 0 0 2 23 1 0 0 0 0 3 13 2 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 28 1 0 0 0 0 6 9 2 0 0 0 0 6 11 1 0 0 0 0 7 11 2 0 0 0 0 8 21 1 0 0 0 0 8 25 2 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 14 1 0 0 0 0 12 16 2 0 0 0 0 13 15 1 0 0 0 0 14 17 2 0 0 0 0 15 19 1 0 0 0 0 15 21 2 0 0 0 0 16 18 1 0 0 0 0 16 29 1 0 0 0 0 17 22 1 0 0 0 0 17 30 1 0 0 0 0 18 20 2 0 0 0 0 18 31 1 0 0 0 0 19 24 2 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 22 23 2 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 24 25 1 0 0 0 0 24 37 1 0 0 0 0 25 38 1 0 0 0 0 M END > 2981331 > 0.8 > 1 296 213 235 308 229 273 262 304 83 56 123 164 170 232 72 257 158 294 335 309 53 143 316 181 272 188 14 357 352 248 237 173 209 231 360 74 364 351 321 355 230 275 182 68 135 216 47 320 171 112 141 220 163 243 90 129 334 233 303 268 54 55 362 254 348 146 228 200 156 36 332 41 71 247 344 45 256 49 225 369 110 149 75 251 187 44 106 261 236 368 136 350 46 246 104 359 82 122 100 193 140 101 127 241 356 260 177 183 366 276 208 124 20 363 179 234 78 339 67 285 255 134 217 239 202 77 282 242 34 174 59 38 130 196 306 267 192 289 114 86 132 62 206 144 113 159 349 264 284 301 340 33 240 165 281 102 97 161 99 226 269 167 265 40 168 39 361 81 218 48 166 57 147 203 60 118 201 263 271 98 328 29 297 142 280 121 300 279 31 154 87 30 207 125 65 288 314 117 245 249 64 327 73 204 126 153 367 198 259 310 318 128 292 191 107 148 333 15 197 287 358 222 96 324 331 195 295 347 9 138 338 337 214 120 274 342 76 319 89 43 19 94 365 151 341 119 157 169 317 35 115 325 116 189 330 293 162 51 172 250 283 93 298 88 345 252 176 2 305 145 244 152 24 184 278 131 346 223 253 13 353 326 266 84 311 137 160 212 52 211 194 258 312 91 277 178 26 227 270 336 302 23 63 21 210 150 354 85 11 299 80 70 133 25 16 205 175 290 3 42 238 186 12 180 103 109 139 92 286 108 185 5 155 219 18 61 79 329 7 10 4 27 315 69 215 6 221 8 224 95 190 50 37 322 313 111 17 105 291 307 22 32 323 199 58 343 28 66 > 36 1 -0.08 10 0.55 11 0.52 12 -0.14 13 0.49 14 0.14 15 0.09 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.28 20 -0.11 21 0.16 22 -0.15 23 -0.01 24 -0.15 25 0.16 28 0.4 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 0.56 5 -0.85 6 -0.57 7 -0.71 8 -0.62 9 0.27 > 6 > 9 1 2 acceptor 1 3 acceptor 1 5 donor 1 8 acceptor 3 6 7 11 cation 5 1 12 16 18 20 rings 5 2 14 17 22 23 rings 5 4 6 7 9 11 rings 6 8 15 19 21 24 25 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 002D7DD300000001 > 42.6265 > 45.672 > 10074138 170 18122326132814755464 10190108 129 17978823140962182881 11036077 3 18410857637993222076 11115154 58 17194855176107262167 11488393 25 17899974937198368674 12549972 3 17630030805759517400 12788726 201 17981021317945517062 13140716 1 18338514140672271814 138480 1 17617649960901085206 14178342 30 18048581918764472288 14363568 33 17978513035553946847 14444916 359 18337677408925443758 14790565 3 18410293584164562364 14866123 147 18337383958894434450 14955137 171 17905603303215175914 15042514 8 17975129065344697119 15475509 84 17689446305174153323 15664445 248 17554056437196455710 15927050 60 18412262831213523238 17913733 40 18338519638520515905 19591789 44 18408319960629544654 20028762 73 18269838769557088023 20603629 256 18122355571180075825 20642791 13 18124308565507785910 20642791 268 17697310716805647571 20739085 24 18189623743637968796 21033648 29 18339341029278262960 21120745 212 17399253317456503492 21304303 172 17763749084623545847 21796203 349 17618244814172866235 22224240 67 18412828006328690593 22956985 138 17899139317083562243 23845131 108 18408602548604054643 283562 15 18268134539408354935 3091708 16 9553257952270080863 3178227 256 18193004720666301010 3421961 26 17903648384683529795 392239 28 18128831905385136673 5104073 3 18122605396907403248 5385378 56 18267031565788706689 563151 74 18125748728773012313 58807428 26 18410007723852234108 59755656 520 18412262852566455620 6442390 28 18410300215514952565 653340 110 18123463049835289178 79837 15 18337955704835084307 9658208 31 18341062899199402732 9777508 108 18267862972408999394 9981440 41 18409455791170344897 > 481.69 10.41 6.38 1.11 0.49 13.04 -0.03 -13.33 -4.07 0.12 -1.63 -0.96 -0.63 -0.24 > 1050.898 > 263.5 > 2 5 10 $$$$