60514382 -OEChem-04242423573D 69 72 0 0 0 0 0 0 0999 V2000 -0.2664 -3.9284 2.0915 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3043 -2.2684 1.3639 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0731 -0.1796 -2.1664 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3895 -1.1030 -0.9384 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6774 3.8979 0.5453 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2053 3.8957 0.7654 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2606 -1.8391 -0.9148 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6892 -3.0885 -0.1588 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1436 2.9346 -0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0706 5.1402 0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4572 2.6532 0.5388 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3850 4.8587 1.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9286 4.1676 -0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4576 3.6267 1.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7490 2.9187 -0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3449 2.6862 0.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7956 2.2920 -1.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4634 2.3889 0.7302 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2711 0.6058 -0.6859 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5568 1.1355 -1.7604 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2243 1.2324 0.5595 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0851 -0.6302 -0.8697 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9470 -2.5492 0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0797 -3.7476 -0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7192 -3.6975 0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4045 -3.1512 0.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6890 -2.6205 0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3938 -4.2124 1.7687 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7677 -1.6449 -0.8172 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8514 -3.0837 0.7928 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0089 -1.1324 -1.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1714 -1.5955 -0.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0926 -2.5710 0.4153 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8388 0.2391 -2.7458 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5277 -1.6301 -0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3598 3.2993 -1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3619 1.9677 -0.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5273 5.8255 1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2823 5.6507 -0.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0227 1.9615 -0.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2480 2.1401 1.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1689 4.4896 2.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9287 5.8052 1.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7417 4.6410 -1.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5336 4.8856 0.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2822 3.2087 2.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0029 4.5691 1.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3543 2.6857 1.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9921 1.6508 0.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4327 2.9993 -0.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2433 2.6928 -2.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4346 2.8681 1.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5848 0.6558 -2.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7745 0.8299 1.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6398 -0.5816 -1.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8280 -0.7372 -0.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9031 -2.1281 -1.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6177 -4.6410 0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9534 -3.8640 -1.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0285 -4.7250 2.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8367 -1.3134 -1.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8617 -3.8594 1.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9535 -2.9810 0.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0760 1.0117 -3.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3518 -0.5793 -3.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1751 0.7004 -2.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4092 -1.1262 -0.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5006 -1.4009 0.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6542 -2.7005 -0.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 28 1 0 0 0 0 2 23 2 0 0 0 0 3 31 1 0 0 0 0 3 34 1 0 0 0 0 4 32 1 0 0 0 0 4 35 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 7 57 1 0 0 0 0 8 25 1 0 0 0 0 8 26 2 0 0 0 0 9 11 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 12 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 15 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 16 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 20 1 0 0 0 0 17 51 1 0 0 0 0 18 21 2 0 0 0 0 18 52 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 28 2 0 0 0 0 26 27 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 60 1 0 0 0 0 29 31 1 0 0 0 0 29 61 1 0 0 0 0 30 33 2 0 0 0 0 30 62 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 M END > 60514382 > 1.2 > 6 77 204 213 96 158 24 27 141 283 44 267 243 219 11 18 112 184 196 169 1 60 275 235 21 227 52 254 17 237 74 253 229 2 61 66 132 190 222 135 3 166 199 9 233 281 232 35 19 160 163 48 175 276 113 102 119 130 252 171 206 85 10 147 97 80 55 122 273 47 278 228 269 45 29 218 138 282 128 271 143 4 125 159 124 131 261 183 58 207 230 167 148 202 104 16 209 40 149 279 139 277 248 260 205 105 118 101 250 168 268 249 185 164 5 280 210 41 182 134 197 239 274 87 244 76 26 88 208 181 265 86 89 154 95 64 50 68 63 220 272 25 133 165 103 72 15 100 121 225 38 234 78 36 192 75 194 54 123 144 116 212 238 215 189 151 264 91 99 126 71 221 203 266 106 53 245 46 255 246 240 173 115 256 150 49 111 142 259 73 79 231 224 176 127 191 23 70 114 174 82 177 129 211 270 92 42 242 98 59 67 180 178 187 157 136 155 186 31 200 137 110 241 140 120 107 62 193 93 33 214 258 263 65 226 179 161 236 20 146 22 90 188 30 156 51 108 153 7 39 117 201 170 14 94 172 69 83 198 109 145 251 247 195 8 216 257 262 84 34 217 12 37 57 223 152 28 43 56 81 162 13 32 > 43 1 -0.08 10 0.27 11 0.27 12 0.27 13 0.41 14 0.27 15 -0.14 17 -0.15 18 -0.15 19 -0.14 2 -0.57 20 -0.15 21 -0.15 22 0.44 23 0.57 24 0.24 25 0.05 26 0.33 27 0.05 28 -0.11 29 -0.15 3 -0.36 30 -0.15 31 0.08 32 0.08 33 -0.15 34 0.28 35 0.28 4 -0.36 5 -0.81 51 0.15 52 0.15 53 0.15 54 0.15 57 0.37 6 -0.81 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.73 8 -0.57 9 0.27 > 12.2 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 1 7 donor 1 8 acceptor 5 1 8 25 26 28 rings 6 15 17 18 19 20 21 rings 6 27 29 30 31 32 33 rings 6 5 6 9 10 11 12 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 039B604E00000006 > 92.0455 > 55.829 > 10675989 125 18267867370339888232 11146346 40 18267562725180050519 12788726 201 18340503247733496148 12925494 130 18261661581353362493 13165053 371 16896258694455255787 14040221 15 17911217728163228183 14784336 7 18196929084093412599 15264996 142 17618248112153758043 15264996 19 18123215440132694284 15320467 1 18267589180960067112 15351339 4 18335974329215724393 15781502 409 16176517347229751468 15968369 153 18058997411540165945 17627616 140 18337108956844635609 20764821 26 18335994060306051176 21133410 62 17754460049693846013 3246872 21 18193843630657815312 325973 47 18194409015820607912 3298306 158 18191017017943559127 373842 8 18265063435885833273 437795 70 17769115461818956542 437795 96 17043165537751683985 4403749 210 16243482412368191226 45266715 3 17622418947032319117 463206 1 18195812873411171952 50080093 196 17972603173581712043 5047190 2 18341335475225461225 50677037 204 17979905025911612203 6422251 121 18410289250864470063 9961470 85 18196636407130064889 > 686.6 10.6 8.87 1.8 4.66 4.95 0.51 -3.05 2.68 -0.88 -5.42 0.47 -0.11 -1.57 > 1441.318 > 391.5 > 2 5 10 $$$$