53347971 -OEChem-04252405263D 63 66 0 1 0 0 0 0 0999 V2000 -8.2116 -0.9432 1.2697 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7658 -1.4744 -1.2819 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6306 1.9252 0.4284 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4072 0.9067 -0.6595 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7063 -1.8684 -0.2879 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3597 0.9662 -1.2405 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2143 0.0835 -0.7044 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8622 2.1758 -1.5242 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1352 2.1025 -1.1552 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3836 1.4312 0.2644 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1166 0.9120 1.6793 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3983 2.9616 0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0749 -3.0819 0.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1040 1.4936 2.6878 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3867 3.5397 1.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1198 3.0190 2.6453 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7579 -4.3174 -0.4341 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2417 -3.2992 1.6562 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9408 0.0566 -1.7283 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2720 -4.5704 -0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9507 -3.9532 1.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5953 -1.1570 -1.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0463 1.2136 -0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9361 0.8144 -2.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0842 0.6191 -1.5083 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3136 0.8410 -0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5754 0.3814 -0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6781 1.2357 -0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7012 -0.9205 0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9064 0.7884 0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9295 -1.3679 0.8009 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0320 -0.5135 0.8025 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3888 1.0883 -0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1980 -0.1787 1.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1077 1.1472 2.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4174 3.3973 0.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6700 3.3058 -0.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1425 -3.0348 0.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1103 1.1125 2.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8440 1.1551 3.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3255 4.6338 1.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4088 3.2760 0.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8861 3.3991 3.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1552 3.4032 2.9991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9858 -4.1986 -1.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3333 -5.1730 -0.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7622 -3.9943 2.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0458 -2.3788 2.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1449 -0.3154 -2.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 -5.6392 -0.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6736 -4.0817 -0.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1576 -3.2044 1.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5949 -4.7050 1.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7430 -1.5536 -0.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8561 1.0919 -2.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2380 0.1995 -3.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4863 1.7324 -2.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2896 1.0067 -2.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1241 -0.4738 -1.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6113 2.2554 -0.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8637 -1.6135 0.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7653 1.4530 0.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0283 -2.3813 1.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 22 2 0 0 0 0 3 23 2 0 0 0 0 4 10 1 0 0 0 0 4 19 1 0 0 0 0 4 23 1 0 0 0 0 5 13 1 0 0 0 0 5 22 1 0 0 0 0 5 54 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 7 26 2 0 0 0 0 8 9 2 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 15 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 20 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 21 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 22 1 0 0 0 0 19 24 1 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 23 25 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 60 1 0 0 0 0 29 31 2 0 0 0 0 29 61 1 0 0 0 0 30 32 2 0 0 0 0 30 62 1 0 0 0 0 31 32 1 0 0 0 0 31 63 1 0 0 0 0 M END > 53347971 > 1 > 1 254 101 173 130 140 115 168 162 266 135 60 38 34 192 189 150 110 204 114 29 20 16 43 154 302 57 267 260 71 85 107 256 33 36 182 45 24 66 123 290 99 70 55 250 296 230 214 293 91 39 111 26 278 75 286 79 82 239 132 300 133 245 297 65 272 72 147 125 129 284 229 217 138 291 6 163 148 117 158 161 83 276 121 253 200 152 273 268 42 112 105 283 100 237 54 196 50 56 98 225 59 212 8 255 251 299 233 252 248 23 11 104 31 89 249 156 131 222 295 103 157 10 169 298 174 264 151 13 97 244 167 145 301 224 172 205 68 63 243 25 96 87 86 12 44 287 52 28 241 180 77 37 106 7 95 257 90 21 119 47 93 17 92 48 35 40 64 14 46 265 78 210 289 191 160 122 58 69 209 3 279 294 247 126 285 231 171 242 81 51 94 236 19 281 32 102 164 67 186 202 4 15 166 199 124 41 149 208 53 185 246 143 73 235 118 22 84 190 128 261 30 179 170 207 109 238 113 232 136 215 176 80 183 194 220 258 137 271 259 61 195 277 188 144 213 193 240 18 274 5 49 153 175 177 9 219 27 120 74 270 155 187 141 292 282 142 62 227 159 221 216 181 178 116 139 226 165 76 134 262 269 275 234 288 184 228 280 223 203 88 263 206 197 211 2 146 127 201 198 108 218 > 27 1 -0.19 10 0.3 13 0.3 19 0.36 2 -0.57 22 0.57 23 0.57 25 0.32 26 0.46 27 0.05 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.19 4 -0.66 5 -0.73 54 0.37 6 0.58 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.71 8 -0.42 9 -0.23 > 11.2 > 8 1 2 acceptor 1 3 acceptor 1 5 donor 3 7 9 26 cation 5 13 17 18 20 21 rings 5 6 7 8 9 26 rings 6 10 11 12 14 15 16 rings 6 27 28 29 30 31 32 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 032E068300000001 > 63.1914 > 40.597 > 10316853 100 18261116278851484498 11070050 100 18200861993877377736 11443803 9 17386867178322357236 117089 54 17765445240208149231 1200032 147 17131551760183322392 12596602 18 17703795868541299323 12925494 130 18121492454779761221 13150687 139 17460345294111981174 13533116 47 18337678521020981183 13583140 156 18268131076978847596 14725015 67 17896874362059349867 14863182 85 18259981578904175158 15347590 135 18200589306319755217 15475509 35 18410295770144848895 17909252 39 18337391513477625283 18681886 176 17895205432578859700 19301679 30 17967818224475771289 1979834 28 18333449867677094729 21703447 108 18343016649278131897 21716022 299 18049749338220445198 22149856 69 18261972803664182665 23559900 14 18042402435276598861 3004659 81 17168152256125324717 3178227 256 18342168965406085040 437795 51 18343303669853485446 5104073 3 18272373023652826745 58260988 521 18189596308325307496 653340 110 17979631561149823558 86090 222 18187937161499429363 > 609.65 15.86 5.2 2.13 39.18 5.97 0.34 -3.28 5.29 -8.42 1.96 -3.13 -1.05 3.09 > 1286.234 > 343.8 > 2 5 10 $$$$