1023335 -OEChem-04162407403D 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 3 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 > 1023335 > 1 > 1 296 172 72 195 180 265 254 147 209 261 213 225 203 142 114 237 25 226 22 174 257 83 121 258 93 181 144 20 216 210 233 9 251 281 277 126 61 278 137 248 264 38 267 167 35 73 220 263 218 178 266 228 34 287 295 57 304 110 197 291 81 282 92 302 150 219 148 149 107 53 301 15 208 163 184 96 78 47 214 32 145 188 179 133 289 185 157 115 230 146 246 104 129 36 186 283 138 109 23 253 103 288 152 162 140 97 11 88 64 122 270 123 211 134 132 217 99 229 235 234 238 26 169 252 27 275 21 240 260 164 298 118 306 207 190 285 18 154 249 155 183 242 7 41 50 139 192 171 206 12 128 284 176 143 205 40 269 85 286 255 194 224 166 84 136 199 153 102 63 272 187 117 67 135 297 141 189 256 222 116 280 66 305 274 69 245 232 82 168 74 86 290 112 56 33 51 279 91 120 292 17 215 300 113 49 131 299 79 196 182 161 212 241 259 247 75 30 119 175 273 231 105 200 16 2 227 68 130 276 193 158 94 204 19 262 108 127 98 202 29 70 250 52 244 221 24 271 173 294 71 28 239 65 223 156 46 243 37 198 13 159 42 87 201 48 76 170 125 89 191 100 62 45 303 293 31 10 43 151 268 55 111 54 177 3 39 236 165 6 160 4 90 58 80 59 14 124 5 77 60 101 8 106 44 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 > 0 > 1 > 0 > 1 > 4 > 000F9D6700000001 > 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 $$$$