55985090 -OEChem-05102420523D 42 44 0 0 0 0 0 0 0999 V2000 -0.0279 5.4700 0.4803 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2303 -2.8936 2.2901 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6397 1.9624 -1.0444 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3642 0.6888 0.6459 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5940 0.8671 -0.6847 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1253 0.3787 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6869 -2.1976 -0.4267 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2457 1.9061 -0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4713 -0.3980 -1.5014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5780 1.6601 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6176 -0.8938 -0.6869 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9336 0.9590 -1.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2777 3.1931 -0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3866 2.7011 0.5712 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3833 -1.6778 0.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9246 -0.5726 -1.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5308 4.2341 0.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8630 3.9881 0.6952 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4406 -0.0210 0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4557 -2.1412 1.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9970 -1.0357 -0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7626 -1.8202 0.8376 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7281 -1.4587 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9979 -1.9650 0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2127 -3.3166 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1660 -4.1095 -0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9336 -3.5073 -0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7739 -0.2884 -2.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6807 -1.1583 -1.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1661 -0.0488 -0.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2945 3.4710 -0.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4233 2.5998 0.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5040 -0.3550 -0.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3696 -1.9328 0.7403 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1208 0.0391 -1.9308 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4906 4.7997 1.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0145 -0.7853 -0.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5973 -2.1808 1.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8161 -1.3491 0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1938 -3.7518 0.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3106 -5.1654 -0.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0847 -4.0817 -1.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 20 1 0 0 0 0 3 12 2 0 0 0 0 4 19 2 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 30 1 0 0 0 0 6 10 1 0 0 0 0 6 19 1 0 0 0 0 6 33 1 0 0 0 0 7 23 1 0 0 0 0 7 27 2 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 13 17 2 0 0 0 0 13 31 1 0 0 0 0 14 18 2 0 0 0 0 14 32 1 0 0 0 0 15 20 1 0 0 0 0 15 34 1 0 0 0 0 16 21 2 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 18 36 1 0 0 0 0 19 23 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 39 1 0 0 0 0 25 26 2 0 0 0 0 25 40 1 0 0 0 0 26 27 1 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 M END > 55985090 > 0.8 > 1 258 112 247 323 50 87 308 113 240 21 289 141 321 348 261 192 219 74 198 268 72 299 99 158 203 262 346 139 57 228 184 125 25 312 205 325 28 36 178 77 347 153 351 314 68 339 319 81 320 23 214 30 232 356 44 292 322 281 296 223 341 52 64 7 175 31 316 98 237 128 176 204 336 353 148 13 337 315 179 334 187 129 66 286 78 254 38 332 70 216 177 168 69 259 265 60 26 304 251 209 252 195 215 136 122 106 310 241 97 349 19 24 309 295 144 236 244 16 157 75 105 345 221 284 226 90 287 357 152 273 149 238 210 311 142 5 212 230 352 224 14 58 303 147 155 188 101 130 190 280 301 326 121 165 270 46 138 39 123 213 135 127 227 350 18 45 86 94 233 344 249 330 354 276 193 33 131 211 277 282 43 140 159 199 355 257 35 255 116 343 146 189 54 118 302 2 194 9 256 79 229 96 275 201 114 115 272 207 108 104 55 27 170 82 206 100 274 42 109 172 305 80 67 37 183 263 181 243 300 169 8 56 239 110 293 329 294 182 197 317 220 93 162 167 200 196 164 73 124 267 208 154 163 307 107 264 61 49 260 338 217 150 218 250 137 324 180 298 333 313 253 291 156 103 242 235 248 120 271 225 246 279 143 306 51 278 231 202 71 283 92 173 335 83 245 171 327 234 53 63 59 47 269 166 6 119 340 318 62 186 20 288 290 134 34 85 95 29 102 41 174 88 266 40 331 48 126 297 15 132 328 342 133 145 111 117 11 285 84 185 191 4 222 65 17 160 151 32 161 3 12 91 89 76 10 22 > 40 1 -0.19 10 0.12 11 -0.14 12 0.57 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.19 18 -0.15 19 0.54 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 0.4 24 -0.15 25 -0.15 26 -0.15 27 0.16 3 -0.57 30 0.37 31 0.15 32 0.15 33 0.37 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 5 -0.55 6 -0.55 7 -0.62 8 0.12 9 0.2 > 7 > 8 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 6 11 15 16 20 21 22 rings 6 7 23 24 25 26 27 rings 6 8 10 13 14 17 18 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 035643C200000001 > 78.6629 > 40.6 > 10319688 45 18411420570471920600 10483366 6 18265600019583754637 10622 236 17968365741931781674 11049842 53 17329745044612659932 11056379 131 18196946474178389948 114674 6 17617383221946338163 11552529 35 18264481785660297600 12107183 9 18199208329148714883 12128747 34 15407280956483514127 12293681 25 18122593263134181437 12523318 42 18197207062681628472 12788726 201 18336560334511606630 12969540 37 17977665638886170013 12990986 174 18412266129341347493 13004483 165 18341896320307219277 13631057 29 18408889538402857646 138480 1 15528563398508283725 14068700 675 18335138709300975270 14100547 121 17831572081372740010 14394314 77 18409733975737999585 14508693 111 18260830423424785610 14705955 166 17130424580043962529 14844126 61 18336831875165606777 14863182 85 17184474755427468325 14904385 45 18191314981896013331 15250474 111 18189336775867266466 15320294 125 17971191417668109031 15728490 51 18410011066297061806 16728300 4 17752495261428094177 17492 89 17980483683315328335 19319366 153 17758689132106830988 20511986 3 17750793255866925256 20567600 70 18266177416783590862 20775530 9 18338799043265032607 20843269 155 18408601470272175906 21796203 349 17904523840209531331 22956985 138 18123180466493531760 23366157 5 17904488746527607933 23559900 14 18197775721036702927 3421961 26 18054233403967228701 345986 75 18188192256913725274 3882209 13 18057298769513559919 4394409 98 18118112573020363669 4409770 3 18263078817535120453 444735 79 18268413802761426768 463206 1 18262807396433414211 50080093 196 17534331241765672722 613672 6 18272371971026994143 653340 110 18269274547897772686 6697151 62 18198887288727395671 79837 15 17909273485665076545 9961470 85 17835517116298280959 9981440 41 17617665358559802033 > 514.42 12.71 6.59 1.16 8.09 5.73 0.21 -17 1.58 -6.23 1.28 1.56 -0.55 -2.57 > 1118.365 > 278.1 > 2 5 10 $$$$