68640322 -OEChem-04262404433D 53 56 0 0 0 0 0 0 0999 V2000 -5.3568 -2.8197 1.1589 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4924 0.2534 -0.8994 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4018 -1.4157 1.6465 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1550 -1.1183 2.0612 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5008 1.3838 -0.2489 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4406 2.5327 0.4006 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3865 3.6590 0.5373 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2056 -3.6327 0.0622 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8209 -0.1513 -0.5985 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3845 -0.9129 -0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4895 -0.7988 0.9372 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1518 -0.4044 0.7508 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6212 -0.7189 -1.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5969 -1.3085 0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7463 -0.2793 -1.6819 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0904 -0.6714 -1.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8387 1.4109 -0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1063 -1.5633 -0.5403 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8983 -1.5956 -0.3257 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6230 2.5095 -0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0402 2.5249 0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4341 1.5599 0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4026 -0.3695 -0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9495 3.6164 0.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5852 1.5507 0.9716 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2671 0.6043 -0.8186 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5695 0.5860 0.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2514 -0.3604 -1.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4547 -1.4014 -0.4752 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2587 -2.6694 0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4457 -0.3103 1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0967 -0.2150 -2.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2042 -1.3787 -2.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4025 -0.0575 -2.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7776 -0.7621 -2.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0788 -1.6882 2.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7655 -2.2757 -1.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7217 -0.9906 0.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6028 -2.1452 0.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2757 -0.7116 -0.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6500 -1.8925 0.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8038 -2.4094 -1.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6961 2.5424 -0.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7656 3.3664 0.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4809 4.5284 0.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7266 2.2889 1.7569 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4122 0.6031 -1.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4608 0.5880 1.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1134 -1.0947 -1.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4438 -0.9898 -0.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4868 -1.6733 -1.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9444 -3.4864 -0.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1927 -4.5294 0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 2 0 0 0 0 2 9 1 0 0 0 0 2 13 1 0 0 0 0 2 17 1 0 0 0 0 3 4 1 0 0 0 0 3 14 1 0 0 0 0 3 36 1 0 0 0 0 4 11 2 0 0 0 0 5 17 2 0 0 0 0 5 21 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 6 44 1 0 0 0 0 7 21 2 0 0 0 0 7 24 1 0 0 0 0 8 30 1 0 0 0 0 8 52 1 0 0 0 0 8 53 1 0 0 0 0 9 12 2 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 12 31 1 0 0 0 0 13 18 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 19 1 0 0 0 0 15 16 2 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 20 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 24 2 0 0 0 0 20 43 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 23 29 1 0 0 0 0 24 45 1 0 0 0 0 25 27 1 0 0 0 0 25 46 1 0 0 0 0 26 28 2 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 M END > 68640322 > 0.8 > 1 217 171 244 147 317 68 194 139 176 288 163 121 240 289 40 38 277 238 169 104 60 319 232 235 87 95 145 229 304 307 266 200 124 231 173 148 202 280 268 183 228 80 129 292 131 267 175 234 276 315 56 149 52 278 181 203 141 273 295 13 142 130 242 212 39 152 204 214 70 264 144 189 198 262 24 157 48 270 256 309 34 12 195 287 159 51 143 220 182 33 205 314 103 211 90 241 91 135 138 108 257 122 53 16 323 116 57 237 20 294 113 226 249 165 64 164 73 321 136 36 188 300 126 306 151 261 301 123 94 243 227 88 61 118 177 298 180 58 296 224 23 22 297 106 55 283 184 174 290 162 109 97 215 28 285 82 265 253 193 45 67 115 74 222 207 110 14 27 209 236 10 318 41 311 134 111 133 160 43 251 185 284 127 221 50 282 201 156 102 172 291 248 286 21 187 98 77 161 54 30 191 62 17 254 218 312 81 310 93 71 65 101 154 179 170 305 252 42 275 7 63 140 260 299 37 271 197 302 19 120 255 168 313 178 114 225 128 59 86 46 4 308 137 322 35 246 5 274 9 119 47 69 206 325 199 107 79 233 166 293 15 259 29 208 239 219 158 105 186 250 153 26 132 167 279 11 245 112 303 320 96 155 281 150 78 25 269 196 210 44 92 100 31 83 99 125 272 32 216 8 117 85 89 258 49 192 247 316 213 223 324 75 72 84 190 230 18 66 76 263 3 2 6 146 > 41 1 -0.57 11 0.29 12 -0.15 13 0.37 14 -0.33 15 -0.15 16 -0.15 17 0.41 19 0.18 2 -0.57 20 -0.15 21 0.72 22 0.1 23 -0.14 24 0.16 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.2 3 0.3 30 0.57 31 0.15 34 0.15 35 0.15 36 0.27 4 -0.71 43 0.15 44 0.4 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 52 0.37 53 0.37 6 -0.6 7 -0.62 8 -0.8 9 0.1 > 7 > 10 1 1 acceptor 1 3 donor 1 4 acceptor 1 6 donor 1 8 donor 4 5 6 7 21 cation 5 3 4 10 11 14 rings 6 22 23 25 26 27 28 rings 6 5 7 17 20 21 24 rings 6 9 10 11 12 15 16 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 18 > 04175E4200000001 > 111.3898 > 50.879 > 10169797 241 18124898977402813643 105312 117 9078822000573544528 11136131 41 17619622927185411297 11963148 33 17691123056307210279 12035758 1 17489292080632779938 12166972 35 17967816067336663309 12236239 1 17896043144648959668 12422481 6 17418092113468676773 12522641 126 18042413602714587532 13782708 43 18113615737918809607 14068700 675 18334013878118816125 14429380 30 18410294735432056033 14725015 67 18411135883824737971 15183329 4 17022619784323357786 15519825 34 18188754077928545274 15803439 3 14273734079735728345 15927050 60 17766277961372582260 17138139 8 17967531280971666810 17349148 13 18114474344535579852 17686467 74 18413101771997497216 18608769 82 18059572448196612502 19841028 212 18124316262933692483 20028762 73 18272089413586896063 20567600 70 18409729586196909913 21033648 29 17203316785096139715 22122407 14 13182728303518407586 23522609 53 18045253533331767901 23559900 14 18265329685636249041 23569914 152 12543181851921470112 255183 313 17346586474579239462 2747138 104 18272647931539801448 2748736 6 9655582881312869883 312425 54 17631179593293625473 3383291 50 18410854395425769883 4015057 19 15575299613558400956 4058900 60 10447937174099924621 437795 171 10301889027688075155 439807 62 18041284361549456675 4461854 278 17774727562045515015 4616759 239 17773591611882745761 469060 322 18198073494940218016 49967989 163 18042427810075979594 5104073 3 18130515231870134649 5718773 13 18409727409160550879 59682541 52 14490457686645753016 7970288 3 18409728439551833875 8863177 126 18190745422061301695 9896288 288 18057890147712828345 > 576.65 19.82 3.69 1.35 1.54 1.63 0.07 -20.45 3.76 -5.09 0.9 1.49 -0.45 -0.4 > 1257.484 > 310.6 > 2 5 10 $$$$