1802457 -OEChem-04252405493D 53 55 0 0 0 0 0 0 0999 V2000 4.3264 2.7911 2.1084 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8236 3.6191 0.7817 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3771 1.8404 1.9504 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3421 -0.8939 -1.9281 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0919 -2.4687 -0.4314 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0548 0.5976 -1.1980 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7445 0.5387 -0.1535 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9485 -1.1762 0.3020 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.1148 -0.8929 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5464 1.4906 -0.8875 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8539 1.5688 0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0372 1.2721 -0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0542 -0.0584 -0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7694 0.1498 0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4779 0.3033 -1.9166 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6640 1.1669 -0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6096 -1.4334 0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2010 1.2073 0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7550 -1.1832 0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2025 -0.5895 -0.7453 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1282 -1.0779 0.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5909 -0.1712 -0.4037 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3569 2.4392 1.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8248 -0.0583 -1.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6864 0.3940 -0.9415 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7013 2.5974 -0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2404 0.2378 0.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0405 -2.4012 0.8637 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4393 -2.6642 0.7349 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2787 -3.1226 1.7106 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5529 -3.2196 1.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3867 -2.8106 -0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1754 1.5422 -1.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3591 2.4801 -0.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5868 0.7103 0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8221 -0.0532 -2.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0914 2.0418 -0.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8895 1.5474 0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3040 -2.1644 0.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6853 -1.9637 0.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4557 -1.7463 0.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2030 -0.6909 -2.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7350 0.1119 -0.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9886 3.3701 -0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1552 2.9333 0.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4706 2.5397 -1.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4566 0.9465 1.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6609 -0.7288 0.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7634 0.5500 -0.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5104 -3.0027 1.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0232 -3.3620 2.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4760 -3.5513 1.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0519 -2.7311 -1.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 23 1 0 0 0 0 3 23 1 0 0 0 0 4 20 2 0 0 0 0 5 29 1 0 0 0 0 5 32 1 0 0 0 0 6 22 2 0 0 0 0 7 10 1 0 0 0 0 7 20 1 0 0 0 0 7 35 1 0 0 0 0 8 17 1 0 0 0 0 8 22 1 0 0 0 0 8 41 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 2 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 18 2 0 0 0 0 11 23 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 12 26 1 0 0 0 0 13 16 2 0 0 0 0 13 19 1 0 0 0 0 13 22 1 0 0 0 0 14 21 1 0 0 0 0 14 27 1 0 0 0 0 15 24 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 20 1 0 0 0 0 17 28 2 0 0 0 0 18 25 1 0 0 0 0 18 38 1 0 0 0 0 19 21 2 0 0 0 0 19 39 1 0 0 0 0 21 40 1 0 0 0 0 24 25 2 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 29 1 0 0 0 0 28 50 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 31 32 2 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 M END > 1802457 > 1 > 1 296 172 72 194 180 265 254 147 209 261 213 225 202 142 114 237 25 226 22 174 111 83 144 148 121 216 93 210 181 38 9 20 277 233 257 185 137 301 179 291 248 126 145 246 167 60 286 304 266 178 228 281 280 295 218 163 35 251 56 267 220 92 302 150 78 263 264 36 108 140 106 188 146 208 73 214 15 230 219 288 46 96 184 32 258 109 196 133 103 34 157 287 186 23 115 81 253 138 129 282 152 27 97 139 11 270 102 88 63 211 134 229 122 164 290 235 275 132 260 26 149 217 21 123 234 169 238 240 252 118 18 171 154 207 205 284 183 249 155 190 7 298 306 242 49 192 283 143 12 162 52 128 176 41 206 224 65 40 166 285 269 85 136 198 84 272 101 153 135 66 193 297 62 117 187 141 112 256 305 116 279 189 245 222 68 232 255 168 82 289 74 86 33 55 50 274 278 91 241 17 215 292 120 113 48 299 79 161 300 212 131 195 182 203 119 158 259 231 175 75 247 30 104 273 2 199 16 130 67 227 94 276 69 262 204 127 107 70 19 98 201 29 221 51 244 250 24 271 13 294 71 173 239 28 45 223 64 156 197 159 243 37 42 200 76 89 87 170 191 47 44 293 61 99 125 303 10 31 151 54 268 110 53 177 3 39 236 165 160 6 4 90 57 80 58 14 124 77 5 100 59 8 105 43 95 > 45 1 -0.34 10 0.44 11 -0.14 12 -0.14 13 0.09 14 -0.14 15 -0.15 16 -0.15 17 0.12 18 -0.15 19 -0.15 2 -0.34 20 0.62 21 -0.15 22 0.54 23 1.16 24 -0.15 25 -0.15 26 0.14 27 0.14 28 -0.11 29 0.09 3 -0.34 30 -0.15 31 -0.15 32 -0.01 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.37 42 0.15 43 0.15 5 -0.28 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.57 7 -0.73 8 -0.54 9 -0.14 > 9 > 8 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 5 5 29 30 31 32 rings 6 12 13 14 16 19 21 rings 6 9 11 15 18 24 25 rings > 32 > 0 > 0 > 1 > 0 > 0 > 1 > 4 > 001B80D900000001 > 82.234 > 40.603 > 10006869 2 18271237202292551757 10165383 225 18114470032841887830 10674148 151 17821732767476760428 10675989 125 18342459283394320200 13073987 5 18260836956607540877 13533116 47 18335984181965893635 13692114 37 18191302882646287491 13878862 14 18190438503555795085 14118638 360 18261112955511401181 14461889 52 17749401399001075491 14739800 52 18342731910669257553 14849402 71 18408606945980600720 14931854 50 18269857375502594164 14955137 171 18197212538470155118 15183329 4 14907909309899104889 15781502 237 18044097856622130613 20775438 99 9871166354885156856 21033648 29 18267580398264078480 21792934 111 18041841706945141869 22956985 138 17025133152204081570 23559900 14 18041282084578564135 24893992 56 18409169934773428563 3411729 13 18260831496865740334 34797466 226 17703799115552276167 350125 39 18188772730396381095 376196 1 17270868774194988904 4073 2 17749122105709527771 4093350 32 18130793304452076847 4112364 45 17988342850384981970 4340502 62 18260832604809066950 504579 68 18342448258629424871 5104073 3 18262526897363059841 5109719 28 18194692681726973177 513532 50 17917705808385586154 5265222 85 17900279790784364996 5385378 56 18259983760484090386 552612 73 18042118752956080765 5776283 40 18191601937546529188 5895379 119 17272582611631298281 59755656 215 18335143089555590215 6086070 43 18059840763145608045 70251023 43 18053394197639302030 9658208 31 18265340675634626726 > 609.15 17.3 3.68 1.52 33.71 1.06 0.12 -7.19 0.44 -4.59 1.96 -2.51 -0.48 0.8 > 1328.768 > 331.4 > 2 5 10 $$$$