53465556 -OEChem-04262415543D 69 72 0 1 0 0 0 0 0999 V2000 -2.6693 -1.0416 -1.2062 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8012 -3.3260 -2.0645 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4022 -2.1596 -1.7776 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7504 -0.2747 -2.0318 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4585 -1.8596 -0.0118 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9716 1.7820 0.2365 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8437 -1.5741 0.1936 N 0 0 2 0 0 0 0 0 0 0 0 0 5.3757 0.2363 -0.4164 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2331 1.0220 0.8916 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9884 -0.1354 -0.9508 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4797 -2.1669 -0.0008 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2881 2.2138 0.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0850 1.0949 -1.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2501 -2.2176 1.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6760 -2.2547 1.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5651 -2.9091 2.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9436 -2.2699 2.5611 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2386 -1.0067 -0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0646 2.9248 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5406 -3.5294 -0.6884 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7160 -0.6601 -0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8287 0.0677 -0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6217 2.4954 0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4388 1.2876 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0520 1.7003 0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0967 1.7627 1.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1901 2.8305 -0.9732 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1745 -0.2991 -0.5014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2401 1.3652 1.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5268 2.4329 -0.9923 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3946 2.1406 0.6041 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1304 0.5540 0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7404 1.7738 0.6029 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8511 0.8868 -1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2086 1.3911 1.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8507 0.3665 1.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0797 -0.6026 -1.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5183 -0.8766 -0.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0913 -1.4769 -0.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1824 2.6985 1.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7361 2.9487 0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1020 0.7505 -1.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4783 1.7711 -1.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2197 -2.7173 1.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4672 -1.1943 1.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9181 -3.2737 0.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6213 -1.7302 1.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6698 -3.9757 2.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0371 -2.8398 3.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8363 -1.2486 2.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5376 -2.8211 3.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0774 -1.7136 -1.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9529 -1.5511 0.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1708 3.5787 1.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3097 3.5517 -0.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3092 -4.1882 -0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4256 -4.0391 -0.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9535 0.0055 0.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0335 -0.1865 -1.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 1.5032 2.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2057 3.4001 -1.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5133 -1.2420 -0.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8226 -4.2021 -2.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6385 0.8163 2.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1462 2.7045 -1.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1100 3.0955 1.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3990 -1.6132 0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1783 0.2684 0.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4847 2.4377 1.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 1 22 1 0 0 0 0 2 20 1 0 0 0 0 2 63 1 0 0 0 0 5 21 1 0 0 0 0 5 67 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 19 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 8 34 1 0 0 0 0 9 12 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 13 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 14 1 0 0 0 0 11 20 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 16 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 17 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 21 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 23 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 24 1 0 0 0 0 22 28 2 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 24 31 2 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 26 29 1 0 0 0 0 26 60 1 0 0 0 0 27 30 2 0 0 0 0 27 61 1 0 0 0 0 28 32 1 0 0 0 0 28 62 1 0 0 0 0 29 64 1 0 0 0 0 30 65 1 0 0 0 0 31 33 1 0 0 0 0 31 66 1 0 0 0 0 32 33 2 0 0 0 0 32 68 1 0 0 0 0 33 69 1 0 0 0 0 M END > 53465556 > 1 > 1 133 20 128 125 168 31 81 174 59 64 200 191 40 44 239 135 46 115 228 15 34 51 94 230 86 148 126 42 108 175 12 251 199 52 19 107 197 163 215 70 245 198 247 38 32 3 223 48 181 254 118 6 147 57 201 53 82 101 43 219 150 185 170 80 142 156 141 95 30 249 173 84 14 248 151 100 137 246 195 9 5 154 97 216 214 233 27 192 87 111 56 68 213 37 164 202 117 99 145 17 193 11 205 255 10 180 61 221 149 16 124 236 90 127 184 166 71 224 240 103 13 29 132 66 123 186 183 4 210 119 47 178 196 49 187 24 96 244 143 226 60 138 232 194 55 7 235 159 121 26 169 67 62 238 73 237 176 204 58 39 146 65 171 92 69 256 182 227 157 206 2 220 93 102 98 23 120 77 83 25 140 89 234 212 144 160 28 158 162 136 167 243 242 250 74 139 130 50 72 129 217 155 116 231 41 225 252 190 131 76 35 189 218 104 152 153 179 211 88 208 165 122 75 91 113 18 229 241 109 134 105 177 203 79 8 54 36 106 112 110 78 188 172 253 114 222 209 85 207 21 33 161 22 45 63 > 34 1 1.45 11 0.36 12 0.27 13 0.27 15 0.36 19 0.41 2 -0.68 20 0.28 21 0.28 22 -0.01 23 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 -0.15 32 -0.15 33 -0.15 4 -0.65 5 -0.68 6 -0.81 60 0.15 61 0.15 62 0.15 63 0.4 64 0.15 65 0.15 66 0.15 67 0.4 68 0.15 69 0.15 7 -0.85 > 10.4 > 11 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 cation 6 22 24 28 31 32 33 rings 6 23 25 26 27 29 30 rings 6 6 8 9 10 12 13 rings 6 7 11 14 15 16 17 rings > 33 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 032FD1D400000001 > 69.2741 > 55.842 > 10764073 3 17973476409743569171 107951 10 18186522137732373539 11524674 6 18131349687426389092 11578080 2 17129008671070934864 12156800 1 16373863978199105347 13135754 10 17098068401497114603 13402501 40 18413110541755901308 14279260 333 18190733138967031778 14394314 77 18337675192042343808 14840074 17 18113617867579204980 14866123 147 18343300409699397679 15001296 14 18113611309976144536 15297060 5 17846217717973060107 15361156 5 18338802316325842596 16628084 112 17971187024691986618 17627616 140 17896592878661263018 19315092 285 15836194184643062175 21133410 230 17532398463959567379 21403212 168 18200600194705479889 23559900 14 18271519918335612576 3298306 158 18262512598842489557 3383291 50 18342739636867387055 340366 18 17604437408600661796 3411729 13 18267308630435761233 38695281 34 18343302544545732053 404807 14 16193433870456028879 4073 2 18264208192170914104 463206 1 18261110781688653360 5309563 4 16536517219681373414 58260988 521 17531547412068587217 59755656 520 17748828509992190386 6138700 20 18409731737896488213 6695519 79 17121433135267898712 70251023 43 17330265581595844459 > 649.53 14.73 4.25 1.73 27.1 1.63 -0.25 0.21 0.89 -1 -0.45 -1.04 1.45 0.16 > 1357.587 > 367.2 > 2 5 10 $$$$