69002994 -OEChem-05082410263D 42 45 0 0 0 0 0 0 0999 V2000 -2.2335 2.1678 0.0209 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9298 1.4849 -0.2182 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4686 0.2052 -1.3130 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3514 0.3345 -1.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4064 -2.2182 0.5303 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3637 -1.8324 -0.5695 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0541 0.1942 0.5366 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7426 0.4202 -1.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6685 1.9759 0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8667 -0.3704 -1.6085 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2063 1.1686 -0.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1050 2.0330 0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5824 3.0959 0.9535 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4624 -1.3717 -0.6312 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6346 1.2683 -0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0255 3.0920 1.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7160 3.6327 1.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6671 -2.3317 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8142 -1.3573 -0.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7904 0.3183 -1.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2401 -3.2349 0.8735 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4461 -0.4937 -0.4487 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6017 -3.1370 1.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9639 -2.5311 0.4164 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6330 -0.5666 1.4886 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6199 -1.9465 1.4805 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6479 0.2989 -1.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5193 -0.9355 -2.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0538 1.5981 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3808 3.5158 1.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9087 3.5583 1.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6810 4.4878 2.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8269 -0.3815 -1.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6024 -2.3933 -0.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0264 -0.1094 -2.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1635 1.3481 -1.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4876 -0.6335 -0.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6399 -3.9925 1.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0969 -3.8181 1.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9008 -3.6102 0.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1244 -0.0180 2.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0927 -2.5317 2.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 3 8 2 0 0 0 0 3 11 1 0 0 0 0 4 15 1 0 0 0 0 4 20 1 0 0 0 0 4 33 1 0 0 0 0 5 19 1 0 0 0 0 5 23 2 0 0 0 0 6 22 1 0 0 0 0 6 24 2 0 0 0 0 7 22 2 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 12 29 1 0 0 0 0 13 17 2 0 0 0 0 13 30 1 0 0 0 0 14 18 1 0 0 0 0 14 19 2 0 0 0 0 16 17 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 21 2 0 0 0 0 18 34 1 0 0 0 0 19 37 1 0 0 0 0 20 22 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 21 23 1 0 0 0 0 21 38 1 0 0 0 0 23 39 1 0 0 0 0 24 26 1 0 0 0 0 24 40 1 0 0 0 0 25 26 2 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 M END > 69002994 > 0.8 > 1 138 15 250 202 21 73 230 155 261 108 242 100 253 204 215 235 223 95 30 227 137 9 222 163 59 181 31 212 252 256 2 129 228 167 127 236 221 117 61 121 88 210 12 171 75 201 197 189 159 203 111 184 128 13 246 165 107 219 224 147 112 146 109 199 35 226 225 150 91 234 213 136 245 19 239 63 207 87 68 161 164 114 70 186 7 211 193 72 49 133 118 56 238 135 54 260 33 57 78 66 191 98 168 180 154 90 17 153 134 97 148 6 46 105 257 24 45 195 20 140 176 241 120 39 259 166 182 130 123 205 58 178 206 139 103 16 194 93 3 220 243 48 196 185 251 99 23 110 214 52 126 157 40 67 248 144 102 89 55 80 62 47 27 216 174 71 125 177 115 200 158 76 218 96 160 172 231 113 60 38 208 151 44 183 192 84 42 254 81 198 8 247 209 169 106 11 162 79 74 53 82 152 237 37 131 28 240 187 85 132 149 217 65 41 36 50 124 141 94 26 18 83 122 249 32 34 170 116 258 145 86 51 14 69 77 156 244 142 104 232 255 188 101 229 179 29 233 190 143 64 262 43 119 22 92 5 175 4 173 10 25 > 38 1 -0.57 10 0.32 11 0.14 12 -0.18 13 -0.11 14 -0.14 15 0.72 16 -0.15 17 -0.15 18 -0.15 19 0.16 2 0.33 20 0.44 21 -0.15 22 0.48 23 0.16 24 0.16 25 0.16 26 -0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.37 34 0.15 37 0.15 38 0.15 39 0.15 4 -0.73 40 0.15 41 0.15 42 0.15 5 -0.62 6 -0.62 7 -0.62 8 0.01 9 -0.2 > 6 > 10 1 1 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 3 2 3 8 cation 3 6 7 22 cation 5 2 3 8 9 11 rings 6 2 9 12 13 16 17 rings 6 5 14 18 19 21 23 rings 6 6 7 22 24 25 26 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 041CE6F200000001 > 55.0475 > 50.847 > 10074138 170 17623843527011970328 10928967 22 18409456916220512055 11070050 100 17700119191430610040 11796584 16 17751350694971007262 12107183 9 18199763457750555385 12549972 3 18192406650865916893 12553582 1 18059293150134980708 12633257 1 18060423521345728735 13103583 49 18271822185411721179 13140716 1 18129660777511098176 13955234 65 18265616661817440348 14251751 18 18113901528794450671 14910302 57 17894901945889118143 14950920 106 18201448012538034459 15475509 35 18334303097332764899 15475509 84 17917161511201416689 15927050 60 17982726678535162726 17909252 39 18261116287378083587 19841028 212 18268423728537336343 20567600 70 18409725132590344986 21033648 29 16128098811175283299 21033650 10 16298658370628105429 21344244 78 17275105029118916425 21421861 104 18131357426905020480 21796203 349 18271539640682679242 23559900 14 18187356636813931605 2747138 104 18270388388422412114 3117164 225 18272095946669749849 314194 84 18339633465058291046 316301 35 18334016128902965395 3178227 256 18197779006592603256 3421961 26 18411136960901166976 3737641 26 18410576227420175025 4058900 60 17908995644363353456 439807 62 17749114370404959475 5104073 3 18201447995315882897 5486654 36 18339081463097605313 563151 40 17764034962237037108 613672 6 18127682730269756294 6371380 46 18264481781650790805 8863177 126 18335988648584266223 9841814 1 18202007629079804420 > 499.31 12.92 4.53 1.5 14.46 0.67 0.03 -12.37 -3.75 -5.28 -2.59 0.52 0.1 0.9 > 1098.042 > 266.9 > 2 5 10 $$$$