70454269 -OEChem-04252423463D 54 57 0 1 0 0 0 0 0999 V2000 -5.2757 -0.7324 1.8118 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6164 1.1830 1.9709 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8526 2.1761 -0.3582 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9269 -0.3712 -0.0835 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7048 -0.5112 0.0208 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5568 -0.1862 -0.2965 N 0 0 3 0 0 0 0 0 0 0 0 0 1.4487 0.3826 -0.1035 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0945 -1.9855 0.1681 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3153 2.9995 0.5911 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9193 -3.4636 0.3140 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2682 0.7868 -0.3620 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6214 0.6334 -1.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6204 -1.6464 0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0128 -1.2002 0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9338 -0.0177 -0.4271 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6785 -0.7163 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4129 1.6536 0.8545 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7782 -0.2990 0.6469 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4676 0.4325 -1.6346 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7796 0.1920 -0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3359 -1.0901 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4318 -2.1406 0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1563 -0.1302 0.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8458 0.6013 -1.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6902 0.3201 -0.6941 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6532 1.2688 -0.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7291 -1.2774 0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0397 1.0907 -0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5786 -0.1837 -0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2542 2.8349 0.8413 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5540 -0.6035 -1.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6054 1.2898 -1.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0390 1.6327 -1.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4660 0.1591 -2.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2508 -2.3609 0.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6848 -2.1720 -0.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6502 -2.0939 0.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9721 -0.8199 1.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8410 0.6447 -2.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1584 3.3628 -0.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4021 3.6834 1.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8134 -0.3495 1.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2622 0.9480 -2.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2488 2.2740 -0.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7633 0.4506 -0.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1778 -2.2603 0.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7497 -3.7303 -0.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2131 -4.1811 0.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9019 3.6734 0.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8162 2.1522 1.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3817 3.2243 1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1639 -1.5172 -1.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4011 0.2490 -2.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6271 -0.7273 -1.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 17 2 0 0 0 0 3 28 1 0 0 0 0 3 30 1 0 0 0 0 4 29 1 0 0 0 0 4 31 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 5 16 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 2 0 0 0 0 7 20 1 0 0 0 0 8 16 1 0 0 0 0 8 22 2 0 0 0 0 9 17 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 22 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 18 23 2 0 0 0 0 19 24 1 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 26 2 0 0 0 0 21 22 1 0 0 0 0 21 27 2 0 0 0 0 23 25 1 0 0 0 0 23 42 1 0 0 0 0 24 25 2 0 0 0 0 24 43 1 0 0 0 0 25 45 1 0 0 0 0 26 28 1 0 0 0 0 26 44 1 0 0 0 0 27 29 1 0 0 0 0 27 46 1 0 0 0 0 28 29 2 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 M END > 70454269 > 0.8 > 1 114 95 290 87 224 218 275 130 54 118 279 179 258 266 23 276 191 273 154 194 292 46 262 200 39 291 241 199 92 166 6 274 175 98 233 62 103 260 72 28 270 124 33 197 106 206 163 109 253 212 107 204 148 211 263 208 156 121 215 184 69 256 207 269 144 16 286 120 219 112 12 259 110 60 249 272 35 186 281 196 240 195 81 59 216 265 178 32 255 21 4 44 177 96 91 97 239 115 257 176 183 214 99 135 77 237 238 277 61 244 160 213 50 85 162 78 283 105 139 284 158 170 261 132 48 128 268 157 225 45 254 104 127 58 159 251 181 228 264 245 40 42 126 231 198 116 145 146 73 164 125 174 25 76 232 93 66 229 86 143 221 31 271 147 55 22 113 209 65 167 152 117 70 153 188 84 36 287 193 236 165 90 250 227 190 210 161 53 203 101 138 129 29 169 136 182 280 27 222 217 172 52 168 171 187 24 220 38 51 108 63 64 57 173 226 26 278 155 82 201 151 141 202 234 150 247 37 230 246 119 285 123 180 192 111 18 3 134 67 47 289 243 79 43 30 88 288 122 80 133 282 223 34 205 185 10 131 15 235 68 41 149 242 189 94 5 140 89 14 8 100 75 17 49 11 137 248 56 20 7 19 267 2 142 71 74 9 83 13 252 102 > 40 1 -0.19 10 -0.9 11 0.43 12 0.37 13 0.37 14 0.37 15 0.1 16 0.72 17 0.57 18 0.19 19 -0.15 2 -0.57 20 0.31 22 0.41 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 0.08 3 -0.36 30 0.28 31 0.28 39 0.15 4 -0.36 40 0.37 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.4 48 0.4 5 -0.84 6 -0.84 7 -0.62 8 -0.62 9 -0.8 > 6.2 > 11 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 cation 1 9 donor 4 5 7 8 16 cation 6 15 18 19 23 24 25 rings 6 20 21 26 27 28 29 rings 6 5 6 11 12 13 14 rings 6 7 8 16 20 21 22 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 9 > 04330BFD00000001 > 140.9099 > 55.857 > 10 15 17749386009716359300 10050765 1 18194120703071455837 10299344 5 16773796991437110895 10411042 1 17977099060461447418 10835480 77 18187640293871346797 10906281 52 18059306408999891407 11719270 70 18334006164964318090 12107698 1 16917068867232975096 12166972 35 18114185246197998260 12236239 1 17918275363418304109 12516196 113 18272646853587171945 12730499 353 18334013882919945082 12788726 201 17703228412871636347 12838862 33 18338499911862091656 13150687 139 18060146470744190486 13533116 47 18342735174554368666 13911987 19 18342449323612476463 14840074 17 17917709111035991669 14856354 85 17275099557905379973 15183329 4 18408601440117201285 15276724 80 18339640019827399885 15483637 11 18120369861270230396 17492 89 17983014449148569198 19319366 153 18412535501132724118 20157964 124 18408601457492216974 21033648 29 18190735526714952360 21236236 1 18270400491355642529 21267235 1 18341057337522637918 21315759 40 16487260950051157814 21792961 116 18261394395701488878 221357 26 18202284685020424752 23522609 53 17417551162638510713 23559900 14 18409443730206020273 24771750 20 17901395811650060293 255183 451 17914340065949775118 3004659 81 18187362125365053096 335352 9 18410860946204821134 34797466 226 18060142037762921244 350125 39 18410014317085858954 3545911 37 18333450937092517286 3633792 109 18337952290646988893 3918712 181 18053099808128994712 4073 2 17821733883013294971 4325135 7 18272368655000588935 4340502 62 17312818277550966202 5104073 3 18114458942476778281 59755656 215 18335140869506209390 6009941 240 17531251669247468339 9961470 85 17695059299445681480 > 583.2 21.04 2.42 1.21 4.4 0.09 0.02 3.77 4.89 -3.84 -0.65 1.55 0.27 0.99 > 1275.72 > 316.5 > 2 5 10 $$$$