69912481 -OEChem-04252408373D 55 59 0 1 0 0 0 0 0999 V2000 5.2735 -1.2745 -2.3054 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9717 -2.3200 -0.8988 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2417 -0.5559 -1.9576 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1925 1.4098 1.3877 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9554 -0.9118 0.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4818 1.1678 -1.3783 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1286 4.0537 1.7009 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3668 0.0488 0.5657 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3707 0.7448 -0.1420 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8105 -2.2258 1.2112 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0572 -1.0850 -0.0902 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5500 -2.7060 0.8190 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6450 -0.0812 1.7120 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8240 -0.2253 -0.2472 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2365 1.1656 -0.7100 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8420 0.0885 0.8996 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2714 1.9384 0.5981 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3170 -1.1129 -1.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0904 3.4366 0.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5185 -1.0093 0.7271 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6313 1.0785 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2862 -0.5573 0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7724 -1.4582 0.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8452 -0.0626 0.1360 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4186 -1.2999 -0.6416 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1822 -1.9714 -0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0460 0.6258 -0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7090 -3.0078 1.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4159 -0.4455 1.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0560 0.5830 0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2410 1.2362 -1.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2949 1.1514 0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4882 1.8118 -1.9025 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5070 1.7695 -0.9351 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4754 1.5805 -1.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9573 -0.6028 1.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2019 1.7577 1.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8851 3.8623 -0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1187 3.6651 -0.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2603 -0.4278 1.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7058 2.0918 -1.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0611 2.0429 -0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0095 5.0086 1.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0348 0.6566 0.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2343 -2.0346 -0.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2150 -1.0261 -1.6852 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3755 -2.3031 0.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9645 -2.8685 -0.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1547 -0.1558 -0.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8507 -4.0151 1.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8043 -0.9734 2.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4546 1.2714 -2.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0833 1.1216 1.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6747 2.2991 -2.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4701 2.2240 -1.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 3 18 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 14 1 0 0 0 0 5 40 1 0 0 0 0 6 15 1 0 0 0 0 6 41 1 0 0 0 0 7 19 1 0 0 0 0 7 43 1 0 0 0 0 8 16 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 21 2 0 0 0 0 9 22 1 0 0 0 0 10 20 2 0 0 0 0 10 28 1 0 0 0 0 11 23 1 0 0 0 0 11 26 1 0 0 0 0 11 49 1 0 0 0 0 12 23 1 0 0 0 0 12 28 2 0 0 0 0 13 29 2 0 0 0 0 13 30 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 22 1 0 0 0 0 21 42 1 0 0 0 0 22 23 2 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 24 29 1 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 30 1 0 0 0 0 27 31 2 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 30 32 2 0 0 0 0 31 33 1 0 0 0 0 31 52 1 0 0 0 0 32 34 1 0 0 0 0 32 53 1 0 0 0 0 33 34 2 0 0 0 0 33 54 1 0 0 0 0 34 55 1 0 0 0 0 M END > 69912481 > 1 > 1 204 116 304 297 223 210 95 78 73 229 239 217 84 131 62 234 54 144 220 160 166 108 114 331 214 316 232 310 311 70 208 315 275 321 252 93 243 56 278 195 51 330 286 38 263 318 171 79 261 200 250 161 34 280 242 344 23 96 266 60 284 226 178 334 273 156 155 336 33 269 338 312 111 71 335 47 183 241 296 274 64 177 225 285 175 326 7 343 83 164 216 115 237 98 48 4 282 328 147 63 319 46 74 113 122 202 163 267 42 265 339 259 158 277 105 6 309 198 306 37 287 230 271 231 90 75 260 57 13 209 182 97 294 100 292 35 257 2 298 128 224 185 340 303 276 268 203 16 3 130 132 240 109 180 28 327 66 22 134 39 194 188 149 218 221 20 69 245 305 272 43 135 293 77 172 102 94 55 120 72 18 187 213 324 207 82 238 65 345 181 192 313 247 10 162 29 112 332 283 80 301 5 197 146 126 322 124 32 123 219 205 107 169 255 9 253 201 347 189 307 8 44 159 81 92 50 17 86 91 190 30 314 125 281 337 41 193 165 31 88 101 262 346 150 139 323 317 140 52 121 342 137 288 103 215 19 141 300 227 151 174 244 68 11 191 104 308 25 58 61 145 154 228 333 14 196 138 143 136 256 299 40 59 295 249 270 233 179 36 127 118 206 212 168 325 89 302 15 157 117 67 341 21 129 87 152 133 12 142 235 258 45 211 279 289 236 99 49 176 254 27 170 348 153 246 222 251 119 329 290 148 199 110 248 26 320 167 53 76 85 173 186 264 184 106 291 24 > 44 1 -0.34 10 -0.57 11 -0.87 12 -0.62 13 -0.63 14 0.28 15 0.28 16 0.54 17 0.28 18 1.02 19 0.28 2 -0.34 20 0.11 21 0.04 22 0.23 23 0.41 24 0.2 26 0.37 27 -0.14 28 0.47 29 0.33 3 -0.34 30 0.18 31 -0.15 32 -0.15 33 -0.15 34 -0.15 4 -0.56 40 0.4 41 0.4 42 0.15 43 0.4 49 0.4 5 -0.68 50 0.15 51 0.06 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.68 7 -0.68 8 0.05 9 -0.57 > 8.2 > 18 1 11 cation 1 11 donor 1 13 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 3 10 12 28 cation 3 8 10 20 cation 3 8 9 21 cation 5 13 24 27 29 30 rings 5 4 14 15 16 17 rings 5 8 9 20 21 22 rings 6 10 12 20 22 23 28 rings 6 27 30 31 32 33 34 rings > 34 > 4 > 1 > 0 > 0 > 0 > 1 > 6 > 042AC7A100000001 > 92.9685 > 92.067 > 10 15 17675925392102807065 10066227 112 18411418410725323909 10554248 39 17346606265619448117 10675989 125 18413387636024414154 10816530 90 18342170085733582304 10835480 77 18130505339774221088 11007060 377 18334015034525400283 11135609 127 17917419986907539384 11991303 11 17417801873371180879 14068700 675 14836404723049379987 14294032 229 17676486189613657183 14849402 71 14707792691679867847 15082195 135 17489315208968638688 15183329 4 16988847164026772471 18222031 100 11959735975251010602 19377110 9 14273454760874595703 21033648 29 18113896112798226153 21424621 283 18187081788639234683 22121540 332 18261944133839610413 24771293 8 18118112791858337324 27425 322 18342453789671946390 3004659 81 12823288005939445091 3918712 181 18410283744384945177 4340502 62 15502374525988308010 44317340 157 18411981347219129407 5718773 13 10952061043125668477 59682541 52 17346319284383874510 6898599 12 17986948738371507943 9658208 31 18114752628209717418 > 624.52 24.03 3.15 1.62 34.52 0.93 0.41 17.17 4.04 -3.75 -0.95 -0.43 0.24 3.28 > 1379.794 > 336.5 > 2 5 10 $$$$