7947256 -OEChem-04262423103D 51 54 0 0 0 0 0 0 0999 V2000 5.6424 -3.6893 -2.2910 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 -0.5275 2.4998 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9679 2.3871 -1.1304 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2840 -2.7787 1.3698 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2602 1.8800 0.4907 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0675 2.4914 0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9873 0.5824 0.8602 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6328 0.3668 0.7233 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0515 1.5700 0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4913 2.5360 0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1300 3.8512 -0.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9718 -0.3592 1.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0809 -0.8962 1.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3129 1.8090 -0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5447 3.8174 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3173 4.4868 -0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6879 -1.2520 0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2307 0.8880 -0.4783 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3815 -1.1519 -0.9925 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6206 -2.1331 0.8348 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6442 1.2643 -0.7595 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6793 0.2135 -0.6077 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0488 -1.9838 -1.8916 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2880 -2.9649 -0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0021 -2.8903 -1.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4822 -0.7911 0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8110 0.2701 -1.3972 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4562 -1.7794 0.4621 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7849 -0.7180 -1.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6077 -1.7427 -0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0837 -2.7558 2.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3741 1.9891 0.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2264 4.3692 -0.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2716 -1.4565 0.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5083 -1.5457 1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0275 -0.7160 1.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6636 2.8325 0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4771 4.3677 0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3874 5.5213 -0.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9580 -0.1438 -0.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6485 -0.4608 -1.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8644 -2.2134 1.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8268 -1.9263 -2.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0303 -3.6709 0.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5912 -0.7710 0.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9613 1.0585 -2.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6809 -0.6903 -1.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3700 -2.5097 -0.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0340 -1.8694 2.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1953 -2.8631 1.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1097 -3.6271 2.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 12 2 0 0 0 0 3 21 2 0 0 0 0 4 28 1 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 9 2 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 10 32 1 0 0 0 0 11 16 2 0 0 0 0 11 33 1 0 0 0 0 12 17 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 18 2 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 40 1 0 0 0 0 19 23 1 0 0 0 0 19 41 1 0 0 0 0 20 24 2 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 23 25 2 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 26 28 1 0 0 0 0 26 45 1 0 0 0 0 27 29 2 0 0 0 0 27 46 1 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 M END > 7947256 > 0.8 > 25 245 23 263 170 106 152 251 248 87 305 275 274 301 115 149 8 62 317 264 151 126 217 165 79 302 315 19 136 266 40 22 11 56 198 221 212 140 243 110 287 78 310 189 99 32 164 135 13 278 103 252 91 71 124 202 279 7 97 307 14 68 277 184 128 280 47 300 24 163 137 190 4 225 121 72 207 9 101 92 295 157 281 188 53 3 74 205 167 96 201 187 183 191 238 134 44 309 49 267 185 210 36 254 289 2 272 211 20 314 120 30 31 241 186 284 299 197 208 10 86 158 172 66 288 60 59 219 220 192 57 33 226 215 306 153 75 229 173 119 214 69 195 323 6 138 127 194 64 259 232 257 174 89 249 104 327 293 118 308 218 81 133 222 55 178 176 37 46 154 235 28 5 322 175 200 290 260 276 112 18 319 256 80 155 246 105 286 16 321 43 45 1 171 180 298 166 206 285 265 145 196 50 262 42 325 27 253 141 304 231 203 199 311 85 291 224 107 312 131 168 52 227 160 223 41 100 255 29 156 177 58 111 237 204 143 114 313 130 51 271 233 148 73 303 142 63 268 139 17 297 39 283 144 234 125 193 102 34 129 258 70 84 247 209 250 65 108 146 282 294 181 216 159 12 320 147 239 150 21 324 296 54 244 123 83 94 270 38 77 326 95 230 261 132 122 236 318 82 240 67 161 15 316 292 35 26 273 48 242 109 162 213 113 269 93 228 169 117 76 90 179 61 116 98 88 182 > 45 1 -0.19 10 -0.18 11 -0.11 12 0.57 13 0.18 14 -0.1 15 -0.15 16 -0.15 17 0.09 18 -0.14 19 -0.15 2 -0.57 20 -0.15 21 0.47 22 0.09 23 -0.15 24 -0.15 25 0.19 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.57 30 -0.15 31 0.28 32 0.15 33 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 0.33 6 -0.2 7 -0.24 8 -0.18 9 -0.05 > 6 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 5 5 6 7 8 9 rings 6 17 19 20 23 24 25 rings 6 22 26 27 28 29 30 rings 6 5 6 10 11 15 16 rings > 31 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 007943F800000019 > 105.6802 > 40.698 > 10010297 198 18124594451262948719 10169797 241 18042133213699425546 11059845 2 16771004099096281961 11227688 84 18046926882443823779 11488393 25 18341064015394949289 11513181 2 18121779693117267319 11621639 148 18270951433049548248 11621639 208 18049727617749097143 117089 54 18270971124172379790 12107183 9 18198065777379969649 12623949 98 18337114591498486215 13009979 54 17988646233494659976 131258 43 18059586763322791596 1361 87 18260277356175404747 13690498 29 18114747023630323757 14004853 49 17554311898146558880 15324884 4 17697566959118837688 15392192 29 18198921209455984811 16989378 47 18058753354503252460 16990366 60 18262227838274125746 17492 89 18412821387314809981 17686467 74 18199180699803843530 17844677 252 18408600362460439097 17909252 39 18411706521099953048 1813 80 18270677550747042812 1979834 28 18200014262097033176 20775438 99 18266167521147831798 21279426 13 18188196659934918965 21307412 95 17982450395462042669 21344244 246 18411428315484638772 21365058 113 18410863126845551340 21682296 61 18130787815916343727 22393880 68 17968364676958759109 2260408 40 17917717894228164576 23424784 1240 18189342445234796563 23559900 14 18334284393045492377 239999 70 18335131042241156680 24771750 20 18045229495085419588 25019877 29 17759243286010350644 25223398 141 16227422145782104903 255183 451 18341896272820233140 46194498 28 18409442609377922156 5219985 13 17542786859940271756 563151 74 16342549891293210522 59755656 215 18189049974567178028 6695519 79 17477779334638512001 6823239 73 18335413556420345201 7918774 8 18271815562034535342 7970288 3 18266736870702666230 > 608.1 16.06 5.22 1.68 20.46 2.88 -0.05 -14.8 4.49 -7.52 0.85 -0.67 -1.6 3.93 > 1347.814 > 328.8 > 2 5 10 $$$$