67378974 -OEChem-05052414263D 76 80 0 0 0 0 0 0 0999 V2000 3.7428 0.4776 -1.2141 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5718 3.8411 1.1754 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8002 -2.4941 1.2020 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9529 0.8242 -0.4866 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2764 1.6879 1.6738 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0990 -0.9252 1.0380 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7780 -0.2273 -1.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2558 0.7931 0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7767 -0.2015 -2.6571 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3701 1.3702 -0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1667 -0.6818 -2.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0500 0.3821 -1.6222 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8718 0.7346 0.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6571 2.0910 1.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5527 2.0486 2.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3767 2.6286 1.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1112 2.0922 0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5955 0.3354 0.5649 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3935 0.8698 1.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2200 -1.7473 1.8739 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2692 1.0655 -0.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5699 2.8061 -0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7523 2.2929 -0.8762 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3915 -1.4040 0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2514 -2.5484 1.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3330 -0.5374 0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1215 -2.3772 1.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7252 -3.4635 0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6442 -0.6403 0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0208 -3.1210 0.4651 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1741 -4.2076 -0.6511 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5472 -4.0364 -0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7109 0.1342 -0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4891 -2.9378 0.6534 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3013 -0.3420 -1.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1317 1.3445 0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3126 0.3922 -2.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1430 2.0786 -0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7335 1.6025 -1.6072 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7928 -1.2185 -1.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7841 -0.1104 -1.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2373 1.4188 1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5062 -0.2168 0.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8175 0.7922 -3.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3954 -0.8830 -3.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1449 1.7957 -0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9837 2.2202 -1.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0836 -1.5437 -1.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6829 -1.0534 -3.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5470 0.9572 -2.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8564 -0.1292 -1.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9328 0.4602 0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0734 -0.0471 1.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5644 2.4459 1.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4031 2.8385 0.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7921 1.3122 3.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4692 3.0279 2.7114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0860 0.6959 1.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1361 0.3723 1.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8263 -2.4716 2.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7496 -1.1640 2.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1952 3.7553 -0.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2645 2.8618 -1.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4922 -1.6709 1.9673 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7878 -3.6228 -0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0101 -1.3089 1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1946 -4.9217 -1.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2398 -4.6211 -1.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9484 -3.8752 0.9837 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7125 -2.1748 1.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9524 -2.6256 -0.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9849 -1.2842 -1.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6811 1.7285 1.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7724 0.0215 -3.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4707 3.0211 -0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5209 2.1741 -2.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 26 1 0 0 0 0 2 16 2 0 0 0 0 3 24 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 13 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 58 1 0 0 0 0 6 18 1 0 0 0 0 6 20 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 8 10 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 9 11 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 10 12 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 11 12 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 13 14 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 14 15 1 0 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 15 56 1 0 0 0 0 15 57 1 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 21 2 0 0 0 0 19 59 1 0 0 0 0 20 25 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 21 23 1 0 0 0 0 22 23 2 0 0 0 0 22 62 1 0 0 0 0 23 63 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 2 0 0 0 0 26 29 2 3 0 0 0 27 30 2 0 0 0 0 27 64 1 0 0 0 0 28 31 1 0 0 0 0 28 65 1 0 0 0 0 29 33 1 0 0 0 0 29 66 1 0 0 0 0 30 32 1 0 0 0 0 30 34 1 0 0 0 0 31 32 2 0 0 0 0 31 67 1 0 0 0 0 32 68 1 0 0 0 0 33 35 2 0 0 0 0 33 36 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 35 37 1 0 0 0 0 35 72 1 0 0 0 0 36 38 2 0 0 0 0 36 73 1 0 0 0 0 37 39 2 0 0 0 0 37 74 1 0 0 0 0 38 39 1 0 0 0 0 38 75 1 0 0 0 0 39 76 1 0 0 0 0 M END > 67378974 > 1.2 > 1 256 283 180 29 98 196 305 206 8 200 306 188 86 130 322 183 16 22 308 203 156 234 88 167 219 290 265 109 194 17 314 93 50 310 110 293 11 213 55 321 199 46 241 231 211 31 146 285 335 141 224 178 202 25 272 266 209 59 179 217 57 316 176 207 296 289 24 295 120 325 246 181 58 42 5 101 247 153 155 215 315 282 144 271 288 333 51 243 319 76 118 48 260 281 317 232 299 3 173 197 40 192 228 27 79 43 320 105 63 47 184 168 329 137 52 252 249 307 201 82 225 255 102 327 332 33 160 62 15 147 312 100 83 303 287 132 20 291 56 253 326 277 222 261 220 127 245 328 61 189 66 2 158 204 165 284 108 286 230 152 128 139 244 273 235 169 174 334 37 143 324 161 280 223 19 164 45 91 195 182 28 226 121 269 205 39 44 262 304 49 150 145 13 238 92 122 331 23 294 292 80 318 104 257 106 311 87 297 65 236 258 142 218 154 14 78 259 4 70 115 170 136 162 60 177 302 72 214 18 84 309 81 221 227 300 116 240 113 267 242 166 41 237 171 229 111 95 208 9 268 64 193 134 159 330 129 149 298 172 133 123 163 148 73 276 210 119 71 313 274 114 107 103 275 12 278 151 323 187 263 125 21 75 157 190 90 77 239 35 67 301 175 279 112 68 85 233 186 216 38 124 10 131 270 69 198 135 36 74 96 34 32 212 99 250 94 30 117 138 53 6 248 7 89 185 254 140 251 191 97 126 54 26 264 > 48 1 -0.2 13 0.27 15 0.3 16 0.54 17 0.09 18 0.12 19 -0.15 2 -0.57 20 0.44 21 0.1 22 -0.15 23 -0.15 24 0.62 25 -0.14 26 0.12 27 -0.15 28 -0.15 29 -0.18 3 -0.57 30 -0.14 31 -0.15 32 -0.15 33 0.03 34 0.14 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.81 5 -0.73 58 0.37 59 0.15 6 -0.48 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 7 0.27 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 8 0.27 > 10.8 > 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 6 1 6 18 21 24 26 rings 6 17 18 19 21 22 23 rings 6 25 27 28 30 31 32 rings 6 33 35 36 37 38 39 rings 7 4 7 8 9 10 11 12 rings > 39 > 0 > 0 > 0 > 1 > 0 > 1 > 2 > 04041F1E00000001 > 110.1786 > 45.69 > 10190206 1 18342181063485010346 10483366 6 18412262843612218671 11135926 11 18261968387889228113 11146851 88 18411985788853317973 11513181 2 17842843218557101063 12144603 126 18272094843053481105 12660671 118 18044370526984793962 12838862 33 18187361047966981232 13150687 139 18335991904348551910 13692114 37 18201147820093626762 14394314 77 18341059501981466825 1454969 45 18410296874210153888 14931854 50 18340761568805115023 15131766 46 14927081576236731150 15297060 5 18130519551974024107 15538507 32 18412541046009193825 15781502 145 18186802491068726789 15890870 6 18408322186314296667 16992727 255 18113901602072307982 20028762 73 18201715107510511655 23576562 1 17969229000003122589 4516262 110 17676778630722548622 484989 97 18266175214304489067 5171179 24 17986399013102276792 57035037 87 14273747265554390644 5776283 40 18261668255479637525 > 779.77 25.14 4.53 2.02 2.03 3.58 -0.57 -12.76 -19.99 1.68 1.32 1.91 -0.32 -2.31 > 1655.814 > 432.9 > 2 5 10 $$$$