68453095 -OEChem-04252411543D 49 52 0 1 0 0 0 0 0999 V2000 -4.9280 1.3338 -1.7854 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.4221 0.7774 2.6714 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9192 -0.5028 -1.3643 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3859 -3.2555 0.3891 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0720 -2.5303 -1.4155 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2346 1.9244 0.0556 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7162 -1.1205 -0.9314 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5024 0.4186 -0.4310 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0536 2.7638 -0.1278 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2830 0.9643 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6009 1.5287 0.6351 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2331 0.0412 1.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7676 0.1840 1.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8619 1.6921 -0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1837 0.2011 -0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2583 1.2344 -0.6277 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7107 -2.1887 -0.9529 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1253 -2.5924 0.4578 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7522 2.5007 -0.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6290 -1.4067 -1.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1507 0.9838 -0.8714 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5820 -0.2561 -1.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1084 -3.5398 1.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7901 -0.1842 -0.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8039 0.7472 -0.5871 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6655 -0.7908 0.8883 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6928 1.0721 0.4376 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5544 -0.4656 1.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5681 0.4658 1.6875 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3986 0.4435 -0.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4926 2.3843 1.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3763 1.7576 -0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8708 -0.9738 1.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7154 0.4540 2.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1935 0.2411 2.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3098 -0.5731 0.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4722 2.8972 0.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5775 -1.8562 -1.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3180 -3.0567 -1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.7235 1.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1010 3.3686 -0.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8293 1.8302 -0.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1291 -3.0658 1.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4460 -3.8634 2.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9954 -4.4489 0.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6424 -3.4943 1.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8877 -1.5257 1.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4818 1.7972 0.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4590 -0.9390 2.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 29 1 0 0 0 0 3 22 1 0 0 0 0 3 24 1 0 0 0 0 4 18 1 0 0 0 0 4 46 1 0 0 0 0 5 20 2 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 6 37 1 0 0 0 0 7 15 1 0 0 0 0 7 17 1 0 0 0 0 7 20 1 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 9 14 2 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 15 16 1 0 0 0 0 16 19 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 23 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 2 0 0 0 0 26 47 1 0 0 0 0 27 29 2 0 0 0 0 27 48 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 M END > 68453095 > 0.8 > 1 119 203 145 256 90 174 49 132 48 105 222 190 136 236 182 255 173 84 62 225 12 216 95 162 177 193 261 231 233 253 230 55 121 58 201 168 131 234 99 148 189 207 39 260 125 215 228 198 41 200 32 152 153 164 64 113 110 220 96 204 79 75 54 197 28 163 192 100 184 226 232 34 154 229 176 213 30 151 128 237 114 221 243 254 45 53 65 116 179 36 212 246 78 112 50 127 104 107 29 169 186 103 167 208 40 17 51 146 102 224 239 25 91 156 66 240 93 155 33 191 209 46 120 10 161 73 217 206 86 150 214 188 171 211 22 60 218 133 26 77 227 172 85 241 126 19 248 89 42 142 187 258 249 244 83 141 138 195 109 250 38 67 111 108 13 5 81 57 147 140 6 15 166 143 74 56 252 118 130 185 144 175 14 4 180 223 257 219 43 23 183 157 92 68 235 59 72 94 158 149 117 135 11 124 181 18 115 80 159 238 16 178 98 52 160 71 194 205 137 70 245 251 69 202 165 24 7 37 87 247 259 21 139 82 97 2 123 122 106 196 3 63 88 199 210 35 44 47 27 31 9 76 129 8 20 242 61 170 101 134 > 32 1 -0.19 10 0.25 14 0.72 15 0.43 16 0.03 17 0.3 18 0.28 19 0.16 2 -0.19 20 0.62 21 -0.18 22 0.09 24 0.08 25 0.19 26 -0.15 27 -0.15 28 -0.15 29 0.19 3 -0.16 37 0.4 4 -0.68 41 0.15 42 0.15 46 0.4 47 0.15 48 0.15 49 0.15 5 -0.57 6 -0.75 7 -0.48 8 -0.62 9 -0.62 > 6.8 > 10 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 donor 4 10 11 12 13 rings 4 6 8 9 14 cation 6 24 25 26 27 28 29 rings 6 7 15 16 20 21 22 rings 6 8 9 14 15 16 19 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 5 > 041482E700000001 > 82.6148 > 50.781 > 10042902 136 14490761229459985625 10906281 52 18198630024566202660 1100329 8 18268138941638868324 11089746 13 17203603817597195696 11578080 2 16228832729064244606 12422481 6 18335411366461745030 12633257 1 18041847323759740379 13140716 1 18195242449924453404 13782708 43 13768466667013983760 14466204 15 18340764939927421088 14739800 52 16630521800201444442 14765038 42 18268992154346479088 14790565 3 18264486368354044692 14840074 17 18412537717688386728 15420108 30 18131066039233650263 16994733 274 16343410800607764424 17492 54 10807934916622437458 17913733 40 18411419513941159850 20511986 3 17631462181062972753 20739085 24 18269010695065908533 21033648 29 17968099664918547229 21403212 168 18343298167430822853 21623969 137 18186519899732392634 21756936 100 17274826887226633631 21781051 124 17822307768892377018 21781055 127 17988375819335076712 22182313 1 18337667491096871876 23559900 14 17459478753752046295 2838139 119 15482669104228018705 3178227 256 18334298690954989936 3411729 13 18341619191505122318 3680242 22 18409158910230455658 392239 28 18260537901776553850 4093350 32 17275111591997963958 465052 167 17385722500522868912 5104073 3 18196644319103051584 5385378 56 18130795525218882142 58260988 521 17821732741121361906 7226269 152 17561086942346241088 > 544.73 15.02 3.13 1.68 0.84 2.37 -0.62 -6.8 -9.41 3.14 0.05 -2.33 0.21 -0.12 > 1182.248 > 298.8 > 2 5 10 $$$$