2585 -OEChem-09272320583D 56 59 0 1 0 0 0 0 0999 V2000 -2.4196 1.7089 0.1113 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3639 4.4748 -0.1600 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7777 0.6830 -0.8811 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4985 -0.5016 1.2893 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5432 -2.9353 -0.2044 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9029 2.7537 -0.4353 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5279 -0.7147 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6556 -1.0841 -1.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0664 -1.8909 0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6864 -2.4752 -1.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9096 0.5156 0.5733 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2191 3.7748 0.3357 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6928 2.5051 1.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2797 3.5010 -0.8411 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9684 -1.9004 1.5907 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8409 -0.3603 -1.9706 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8107 0.5222 1.6439 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9433 -3.1812 -2.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3312 -0.6693 2.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9547 2.8589 -1.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0921 -1.0525 -2.9291 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1441 -2.4422 -3.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1696 2.0415 -1.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4830 -0.0692 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8391 -0.6607 1.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8564 -0.2406 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5684 -1.4238 2.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5856 -1.0036 0.7589 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9418 -1.5951 1.8455 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9172 -1.1390 2.4251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7178 4.4281 1.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7592 -3.9096 -0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3501 2.7988 1.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8531 1.9352 1.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0062 4.4770 -1.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8117 2.9872 -1.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3750 -2.8280 1.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7944 0.7211 -1.9351 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1358 1.4577 2.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9833 -4.2638 -2.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6638 1.7757 -0.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0335 -0.6426 2.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5806 2.4822 -2.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2587 3.9032 -1.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5356 -0.4973 -3.6212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4452 -2.9607 -3.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9378 2.1081 -1.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5864 2.4375 -0.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9376 4.6729 0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3701 0.2073 -0.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1356 -1.9130 2.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6546 -1.1387 0.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5107 -2.1897 2.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0018 -2.2292 2.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3210 -0.7413 3.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1518 -0.9022 2.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 12 1 0 0 0 0 2 49 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 4 30 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 32 1 0 0 0 0 6 14 1 0 0 0 0 6 20 1 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 8 16 2 0 0 0 0 9 15 1 0 0 0 0 10 18 2 0 0 0 0 11 17 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 19 2 0 0 0 0 15 37 1 0 0 0 0 16 21 1 0 0 0 0 16 38 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 18 22 1 0 0 0 0 18 40 1 0 0 0 0 19 42 1 0 0 0 0 20 23 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 22 2 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 26 50 1 0 0 0 0 27 29 1 0 0 0 0 27 51 1 0 0 0 0 28 29 2 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 M END > 2585 > 1.2 > 2 46 96 143 60 54 32 83 225 11 141 145 113 224 118 198 16 144 71 102 24 115 56 62 95 209 12 142 94 15 6 103 21 92 130 146 64 150 211 39 106 208 30 51 170 77 105 58 48 212 192 132 180 125 10 154 44 98 59 217 67 55 66 99 189 84 74 127 109 151 17 174 4 128 63 194 129 40 156 122 140 108 187 190 171 152 50 29 191 87 49 61 196 107 78 139 86 89 81 184 1 65 31 123 165 181 85 134 88 164 9 149 36 75 138 22 20 110 82 112 157 188 73 135 213 120 41 199 19 69 166 38 175 5 37 147 200 35 214 97 33 137 167 79 172 47 210 13 186 45 193 76 114 14 159 178 8 133 116 91 121 52 101 57 93 176 28 185 119 3 126 216 23 148 34 222 136 90 26 223 179 27 25 207 158 201 111 195 124 202 155 221 18 43 220 160 168 7 215 117 218 104 161 219 173 131 206 205 72 183 163 182 153 169 204 177 100 162 70 53 203 42 68 197 80 > 42 1 -0.36 10 -0.15 11 0.08 12 0.28 13 0.28 14 0.27 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.68 20 0.27 21 -0.15 22 -0.15 23 0.28 24 0.08 25 0.08 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.28 32 0.27 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.36 42 0.15 45 0.15 46 0.15 49 0.4 5 0.03 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.9 9 -0.15 > 10 > 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 cation 1 6 donor 5 5 7 8 9 10 rings 6 24 25 26 27 28 29 rings 6 7 9 11 15 17 19 rings 6 8 10 16 18 21 22 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 00000A1900000002 > 86.6273 > 66.159 > 10721379 63 16902105845513783775 11578080 2 17460865440247334519 12156800 1 17829077345102189238 12422481 6 18129118739583921890 12633257 1 18338247041104198567 13583140 156 17756995871742655167 13615921 28 18187085108501267579 13726171 33 17341565137908409888 13751561 76 17830757356838000529 14279260 333 18041561318331705970 14856354 85 18410014373190336286 14950920 106 18113620109852898810 150020 26 17843414981467045542 15403338 16 18114184180971976211 15475509 35 17029686530803184107 16110190 28 18272098248624435948 17809404 112 17829566804160274584 19319366 153 17612332030989911956 23598288 3 18409442579122921876 238918 7 17985831432229526589 35225 105 17627756817685649252 469060 322 17988628693391067757 484985 159 17025697175809317610 6438718 38 18266446612860122616 7097593 13 18051419770548656677 9862522 239 17987506035752100926 > 583.95 8.8 4.65 2.75 8.6 4.98 -0.84 -3.4 6.13 -2.66 -1.83 -0.15 -2.1 -1.99 > 1263.801 > 321.6 > 2 5 10 $$$$