651335 -OEChem-04182404333D 61 66 0 1 0 0 0 0 0999 V2000 3.2574 3.1276 0.0182 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3127 -2.8458 -1.1008 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7592 0.9781 1.4167 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2963 -0.1608 -0.6377 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1901 -1.4683 0.2350 N 0 0 2 0 0 0 0 0 0 0 0 0 0.6518 1.6587 -0.7380 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7174 -0.1079 -1.9940 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3027 1.8462 -1.6600 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8195 -2.0107 -1.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2577 0.7627 -2.4257 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4492 -2.0721 0.6329 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3088 -3.5470 0.9898 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4698 -2.1064 -0.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7414 -4.0703 0.9284 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4899 -3.1418 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3908 -0.0547 -0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1934 -1.6167 1.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9355 3.6667 -0.1511 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2678 0.4665 -0.9493 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9032 2.6437 0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1990 -1.4556 0.7564 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8945 4.9497 0.6608 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3104 5.4463 0.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1013 4.1562 0.5572 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1291 -0.7156 1.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5330 -2.1647 -0.5223 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4808 -0.5767 0.8415 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8031 -1.2394 -0.3589 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4478 0.1966 1.4959 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0803 -1.1428 -0.9202 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7019 0.2771 0.9229 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0090 -0.3734 -0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7659 0.6947 0.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8811 -1.5398 1.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6929 -4.0819 0.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8950 -3.7286 1.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9639 -1.1479 -0.6824 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0110 -2.4404 -1.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2073 -4.0303 1.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7710 -5.1120 0.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3179 -2.6538 0.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9164 -3.6897 -0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5557 0.5384 0.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2795 0.0986 -0.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3909 -0.9382 2.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1852 -2.6218 1.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8253 3.9096 -1.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1918 2.1293 1.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0584 3.1347 0.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6895 4.7384 1.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1440 5.6584 0.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4339 5.9252 -0.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6117 6.1604 1.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3454 3.8789 1.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0294 4.2109 -0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8984 -0.1968 2.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0733 -2.4799 -1.8653 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2279 0.7183 2.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3364 -1.6497 -1.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1049 1.6414 -0.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6168 0.2093 0.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 24 1 0 0 0 0 2 26 2 0 0 0 0 3 31 1 0 0 0 0 3 33 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 5 11 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 10 1 0 0 0 0 7 19 2 0 0 0 0 8 10 2 0 0 0 0 9 26 1 0 0 0 0 9 28 1 0 0 0 0 9 57 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 19 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 21 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 20 1 0 0 0 0 18 22 1 0 0 0 0 18 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 27 1 0 0 0 0 25 56 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 2 0 0 0 0 29 31 1 0 0 0 0 29 58 1 0 0 0 0 30 32 1 0 0 0 0 30 59 1 0 0 0 0 31 32 2 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 M END > 651335 > 1 > 1 74 6 68 313 157 209 173 167 99 187 331 18 324 292 23 303 225 4 283 216 97 327 219 156 130 139 293 69 134 280 133 220 302 155 212 83 149 260 320 195 322 45 106 259 164 64 235 250 77 323 200 217 249 240 5 85 214 141 95 159 50 282 183 223 271 328 115 43 146 57 143 185 36 266 332 127 336 59 27 206 254 198 256 35 248 147 194 116 325 241 16 154 268 238 109 128 137 309 158 334 285 279 218 295 168 96 298 122 118 10 20 150 138 103 113 239 300 100 67 247 144 338 305 329 189 47 75 207 270 251 253 193 311 226 58 277 151 135 227 60 44 244 211 290 112 105 318 197 89 179 246 80 152 291 326 171 213 316 24 275 272 188 98 92 229 210 111 202 87 102 86 186 196 2 341 148 34 308 184 70 51 42 288 11 263 205 13 236 91 9 204 203 169 129 337 94 21 17 208 317 3 286 319 117 30 237 296 166 299 228 108 125 310 153 22 321 82 28 335 7 140 191 276 289 274 41 339 63 178 161 46 284 76 314 32 201 84 190 242 145 66 131 233 252 107 142 119 49 180 136 71 165 230 25 53 88 14 126 172 287 315 177 31 176 61 255 8 90 192 232 48 62 340 304 79 55 54 257 93 33 243 26 123 222 330 258 221 231 234 124 273 73 37 199 262 306 110 278 333 174 120 269 297 19 52 301 104 40 72 245 182 114 81 160 307 181 163 65 12 265 38 294 29 261 312 175 132 215 267 264 56 162 39 15 78 101 281 224 170 121 > 30 1 -0.56 11 0.27 16 0.45 17 0.41 18 0.28 19 0.01 2 -0.57 20 0.26 21 -0.12 24 0.28 25 -0.18 26 0.62 27 0.03 28 0.12 29 -0.15 3 -0.36 30 -0.15 31 0.08 32 0.08 33 0.56 4 -0.36 5 -0.81 56 0.15 57 0.37 58 0.15 59 0.15 6 0.31 7 -0.34 8 -0.42 9 -0.55 > 9.6 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 9 donor 3 6 7 19 cation 5 1 18 22 23 24 rings 5 11 12 13 14 15 rings 5 3 4 31 32 33 rings 5 6 7 8 10 19 rings 6 27 28 29 30 31 32 rings 6 9 21 25 26 27 28 rings > 33 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0009F04700000001 > 72.589 > 66.159 > 10050765 1 18339079415015760379 10439779 11 17839191710144832329 11621639 179 18261672580427744725 12166972 35 18343299232936160115 12236239 1 18270961246095647915 12516196 113 18336546002127060666 12608794 3 17972285608110961274 12788726 201 18048056090218899094 13134695 92 18335426733427676531 13165053 68 18123184873800195823 13590594 115 18266180534803371105 13726171 33 14201676386829481231 14068700 675 18058727996694511889 14415361 192 17314209096184717984 14713325 29 17618497684730389674 14739800 52 17773868873396591193 14849402 71 18410019848708597033 14955137 171 18337681806207258811 15219462 58 17901684974212210815 15347590 135 18042390350077950754 15420108 30 18048866696391529722 15439362 3 18337669823132413201 15664445 248 18271818895520046558 15927050 60 18124034795634059630 17980427 23 18130791105813591863 17980427 26 18196645409697587068 19301679 30 17833266424639640082 19302320 297 18125739898310221793 20642791 268 18271228521962582338 21033648 144 18262230136381542727 21033648 29 17022891368759895567 21304253 13 18340204081675489202 22182313 1 17459449152694595453 23559900 14 18408039611356479995 3388396 114 18199175373680880621 345986 75 17825658963768464938 3552219 110 17898028849690215302 376196 1 17484248822333281700 4058900 60 18049733111554853500 4112364 45 18342744014346176329 5171179 24 18336532833503987133 563151 97 17907009930425682124 5895379 119 17630629833401541673 6086070 43 18193258729638266781 79837 15 17399516118548062946 9981440 41 17832985331486529864 > 625.76 11.9 6.41 1.48 15.28 8.73 0.42 -3.54 -2.56 -14.64 -1.46 0.57 -0.12 -0.73 > 1374.27 > 338.7 > 2 5 10 $$$$