11210019 -OEChem-09042104333D 48 49 0 0 0 0 0 0 0999 V2000 1.5704 1.6832 -1.3798 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1487 -3.6421 -0.2466 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6824 -3.9717 -0.3752 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4737 -1.5837 -1.1506 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4926 -1.9878 0.8655 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6876 0.4351 -0.7638 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5580 -0.3929 -0.7027 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8243 -1.2124 0.5985 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 -1.1502 -1.7045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8086 -1.9594 1.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4352 0.9876 -0.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4320 0.2207 0.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4438 -1.0937 0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0978 0.9792 1.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2074 1.6757 0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2161 -0.4055 1.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8498 1.1949 1.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3201 -2.7782 -0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0759 -2.9874 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7006 2.7812 -0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9230 1.7145 2.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4707 2.5048 0.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3384 1.7205 -0.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2800 4.1718 -0.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5138 3.0958 -1.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8111 -1.2476 1.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9351 -1.7246 -0.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2879 -2.0277 -2.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5193 -0.5399 -2.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1483 -2.9887 1.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7061 -1.4812 2.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5495 -2.1715 0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1621 2.7507 0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9072 -0.9610 1.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3248 -0.9625 -1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8569 -1.2257 1.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4482 0.9662 2.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3067 2.4265 2.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3744 1.0347 2.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7283 2.2590 1.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7789 3.3021 1.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7355 1.8705 -1.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4259 4.4587 0.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1000 4.8756 -0.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9903 4.2727 -1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7770 3.4853 -1.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1553 3.3555 -0.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4690 3.5748 -1.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 25 1 0 0 0 0 2 18 2 0 0 0 0 3 19 2 0 0 0 0 4 9 1 0 0 0 0 4 18 1 0 0 0 0 4 35 1 0 0 0 0 5 10 1 0 0 0 0 5 19 1 0 0 0 0 5 36 1 0 0 0 0 6 12 2 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 15 1 0 0 0 0 12 17 1 0 0 0 0 13 16 2 0 0 0 0 13 32 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 21 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 22 2 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 38 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 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 M END > 11210019 > 1 > 3 162 217 273 12 209 50 352 354 90 34 224 188 234 301 66 345 299 271 331 216 350 285 351 235 27 241 94 282 240 123 341 306 202 304 264 45 9 347 167 332 191 268 311 16 97 206 252 171 31 233 139 60 243 310 219 229 210 146 303 135 212 254 2 201 59 166 213 294 4 101 293 14 194 283 291 357 156 1 203 251 270 104 180 204 93 238 353 83 13 124 43 182 138 7 317 265 297 173 26 296 245 231 88 336 208 329 5 260 325 259 8 348 328 87 248 189 286 330 118 337 256 114 121 236 49 79 253 187 89 61 62 154 186 52 11 145 107 242 54 176 147 103 112 144 320 115 119 215 73 69 196 133 198 207 318 279 192 313 274 359 267 346 211 178 74 335 315 197 6 272 288 65 266 239 148 53 349 15 174 184 164 237 23 324 28 163 230 343 143 316 57 172 358 130 308 140 32 46 132 149 40 77 261 33 340 298 344 109 48 96 108 360 305 226 334 214 141 137 42 126 159 281 24 71 151 227 280 225 250 221 110 160 122 300 155 307 170 142 356 80 277 58 247 249 134 323 36 321 78 246 76 232 177 20 157 18 205 179 181 105 116 276 200 55 326 158 84 275 327 64 262 113 218 223 68 278 117 81 338 131 289 342 195 99 41 295 91 82 51 258 70 228 312 150 75 309 168 63 152 10 106 183 322 190 319 67 169 161 292 290 199 165 222 257 100 35 98 125 85 47 39 44 339 30 17 92 29 95 153 129 25 244 269 314 22 136 355 175 19 287 72 193 102 302 263 38 56 255 37 111 128 284 120 185 333 21 86 127 220 > 33 1 -0.36 10 0.3 11 0.08 12 0.17 13 -0.15 14 -0.14 15 -0.15 16 -0.15 17 -0.15 18 0.63 19 0.63 2 -0.57 20 -0.14 21 0.14 22 -0.15 23 0.16 24 0.14 25 0.28 3 -0.57 32 0.15 33 0.15 34 0.15 35 0.37 36 0.37 37 0.15 4 -0.73 41 0.15 42 0.15 5 -0.73 6 -0.62 7 -0.14 8 0.14 9 0.44 > 9 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 acceptor 6 6 12 17 20 22 23 rings 6 7 11 13 14 15 16 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 00AB0D2300000003 > 55.4919 > 40.603 > 10006869 2 17621878021059313916 1100329 8 15961469382642260014 11370993 70 18339918204120313113 12156800 1 11621768409111606047 12422481 6 18117870800868530363 12633257 1 18114188527141295389 12925494 130 17617107902265568105 12978246 48 18336270119049654025 13122387 1 18336274448508596077 13140716 1 18190192358806013191 14114207 22 15579174167774676153 14178342 30 18336551491095102485 14466204 15 18337391526964381242 15274700 34 17895205415821352977 17093844 170 17758961420138237532 20567600 299 17619629081889045719 20621476 13 17399794904601147461 21033648 29 18202272620283139808 22113638 7 18122348145091885231 22749437 52 18412832365023878097 238918 7 18195798566790465926 3117164 225 18267281206990163234 35225 105 17760597733710461304 4742675 86 18127667513073947796 508706 21 18336557005843250799 552612 73 18271522113833793608 7097593 13 18187075200544693130 > 481.94 8.76 5.1 1.55 3.32 0.96 -0.25 -4.4 -4.68 -3.12 0.82 0.98 -0.42 1.24 > 1009.075 > 272.2 > 2 5 10 $$$$