60159927 -OEChem-03282404243D 45 47 0 0 0 0 0 0 0999 V2000 5.5970 -1.4722 -0.0733 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5692 0.8665 -0.2665 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2467 0.7831 1.7032 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7361 -2.6794 -0.8294 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.9836 -2.0205 1.1247 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0853 0.7726 0.2829 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5531 0.6319 -0.0752 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6921 -1.8452 0.1053 N 0 3 0 0 0 0 0 0 0 0 0 0 4.7616 -0.3033 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7084 -0.4012 -1.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0865 -0.2123 1.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6767 0.7223 -1.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0512 0.9095 1.3753 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8402 -1.0174 -0.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9143 0.4093 -0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7200 0.7395 0.5647 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2119 0.6410 -0.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5527 0.5284 -1.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9531 0.4932 -0.5828 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4719 -0.6600 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7358 1.6444 -0.6698 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7733 -0.6620 0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0374 1.6425 -0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5562 0.4894 0.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2026 -1.3735 -1.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1924 -0.3628 -2.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8378 -0.0419 2.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6047 -1.1705 1.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9220 0.5820 -1.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1473 1.6955 -1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5328 1.8883 1.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5455 0.9030 2.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7881 -1.0823 -1.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6655 -1.6361 -0.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1970 0.4740 0.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5920 1.0267 -0.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0073 -0.2913 -1.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0584 1.5040 -1.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7144 1.4912 0.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3822 -0.3663 -1.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4519 1.3788 -1.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3464 2.5522 -1.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1914 -1.5532 0.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6467 2.5390 -0.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5695 0.4880 0.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 14 1 0 0 0 0 2 9 1 0 0 0 0 2 15 1 0 0 0 0 3 16 2 0 0 0 0 4 8 1 0 0 0 0 5 8 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 39 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 21 42 1 0 0 0 0 22 24 1 0 0 0 0 22 43 1 0 0 0 0 23 24 2 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 M CHG 2 4 -1 8 1 M END > 60159927 > 0.8 > 1 57 154 225 139 195 86 17 78 107 193 144 15 79 39 62 145 230 219 98 40 121 44 114 23 73 112 158 199 157 143 89 150 220 163 91 222 37 186 16 136 165 194 83 65 202 168 189 64 214 177 127 90 156 106 174 126 179 21 135 29 88 203 227 229 155 209 122 178 231 204 52 125 147 233 171 18 140 56 172 128 33 185 117 27 211 184 141 43 129 198 14 146 142 137 11 212 58 216 116 63 161 152 71 149 99 213 119 28 201 200 234 8 187 206 196 31 95 130 94 153 12 100 69 120 169 207 7 60 173 5 30 102 205 218 151 110 74 191 42 81 192 159 215 84 226 10 160 22 134 35 132 197 131 66 123 96 190 105 53 115 47 45 80 217 46 182 24 70 48 61 223 59 164 2 167 82 221 133 25 228 50 72 175 138 210 104 108 166 13 97 232 224 9 92 188 76 77 67 41 85 36 180 3 181 68 93 4 208 103 118 34 87 109 49 32 55 170 183 54 38 101 75 113 6 111 124 162 20 19 176 26 148 51 > 27 1 -0.56 12 0.3 13 0.3 14 0.28 15 0.28 16 0.57 17 0.33 18 0.41 19 -0.14 2 -0.56 20 0.13 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.57 39 0.36 4 -0.52 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.52 6 -0.66 7 -0.9 8 0.91 9 0.56 > 7.8 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 7 cation 1 7 donor 5 1 2 9 14 15 rings 6 19 20 21 22 23 24 rings 6 6 9 10 11 12 13 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0395F7B700000001 > 64.5879 > 55.955 > 10299344 5 17967253087523964915 10591671 39 10665233622731775362 10613725 11 17967535670502108674 11089746 13 13470684853992563976 11315181 36 17775568645849045433 11405975 8 18341328985239986249 11524674 6 17704068495542814319 11796584 16 18341896286048097414 12236239 1 17313101929991608557 12616971 3 17095248041906542341 12730499 353 13117999990188749848 13533116 47 12823026287754462964 13914758 101 15339125602648922819 14123256 10 15213021544074612973 14251751 18 18341334482671407806 14251752 14 18408040689181721954 14251758 9 17275098435842911080 14251764 18 18272934938360217861 14617045 38 18333450924250092915 14840074 17 16081368548966598335 14933364 13 18408604760100950236 15142383 8 18201717315050115060 15183329 4 18040429984262065675 15348495 7 17988073503899945265 15537594 2 17313096449871568235 15788980 27 17775279478206073301 15961568 22 9295288352339501762 17093844 174 18343858931314397377 17844677 252 18410859875466078433 21150785 3 14129065824046077828 21267235 1 17967257524953227369 21623969 137 17775291564465675318 220451 1 17894346662014404840 22224240 67 14333118660165934268 2297311 6 18260829285216117349 23035841 295 18186800266359731296 23081809 10 15574705855487871612 23198884 109 18260831479828244209 23402539 116 17530683212597217132 23516275 137 18191323584325390490 23536379 177 18333732399084170668 23559900 14 18342731953075793417 26918003 58 17847062189878332172 3004659 81 18259985972661084548 351380 3 17240480303779023685 4073 2 18113903818470656794 4325135 7 12901552347347683145 44062 13 18341049722329896347 465052 167 17846780703024191116 5104073 3 15984524728617332374 5265222 85 18337115673571918078 5385378 56 18200043828894536859 559249 180 18334857208501642007 59755656 215 18342458088828272558 7226269 152 18272371941225940617 999808 66 17531260473909027515 > 449.62 19.74 1.71 1.19 6.84 0.96 -0.22 1.26 1.11 -2.22 0.1 0.53 -0.06 0.66 > 946.973 > 250.8 > 2 5 10 $$$$