51360349 -OEChem-03282409253D 59 64 0 1 0 0 0 0 0999 V2000 2.7152 1.9671 2.1438 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1456 1.9481 -1.5314 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0203 0.7723 -0.2147 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1500 0.0472 -0.1031 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1254 0.8221 -0.8952 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9012 -0.8581 -1.4114 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2974 0.9673 -2.4146 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4401 -0.9342 -2.6363 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0671 0.1847 -3.2454 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7427 -0.1120 0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9691 -0.3841 -1.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1746 1.1190 0.8725 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4632 -0.4539 -0.8643 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6620 0.9988 1.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4686 0.7106 -0.0193 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1693 -0.7693 0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7212 1.0569 -0.9226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2074 0.3030 -1.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0288 1.9943 0.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3811 -0.2871 -0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1143 -1.8685 1.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0718 3.2516 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5890 -0.8716 0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0944 -1.9114 -0.4492 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3285 -2.4795 1.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5522 -1.9865 1.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6763 4.2052 0.8829 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0722 3.6404 2.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4506 -1.8771 0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5701 -2.3549 -0.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5850 -1.3676 1.5019 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8241 -2.3233 0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8389 -1.3358 2.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9584 -1.8137 1.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5970 -0.9724 0.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1596 0.3950 -1.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3085 -1.3276 -1.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3832 2.0335 0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6610 1.2458 1.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2396 -1.3385 -0.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0037 -0.6069 -1.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3415 1.9357 1.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4498 0.1879 1.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6467 -0.0686 0.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8327 1.3632 -1.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1855 -2.2619 1.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6870 3.4849 -0.9707 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5278 -0.4917 -0.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9806 -2.8616 -0.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2880 -1.9137 0.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3320 -3.3489 2.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4790 -2.4834 1.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8130 5.2523 0.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5538 4.1304 2.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4800 -2.7595 -1.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7192 -1.0085 2.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6956 -2.6965 -0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9429 -0.9423 3.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9345 -1.7900 1.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 28 1 0 0 0 0 2 17 2 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 10 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 17 1 0 0 0 0 5 20 1 0 0 0 0 5 45 1 0 0 0 0 6 8 1 0 0 0 0 6 18 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 18 2 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 44 1 0 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 19 22 2 0 0 0 0 20 23 2 0 0 0 0 21 25 1 0 0 0 0 21 46 1 0 0 0 0 22 27 1 0 0 0 0 22 47 1 0 0 0 0 23 26 1 0 0 0 0 23 48 1 0 0 0 0 24 29 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 26 2 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 27 28 2 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 55 1 0 0 0 0 31 33 2 0 0 0 0 31 56 1 0 0 0 0 32 34 2 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 M END > 51360349 > 1 > 1 227 54 165 55 211 163 308 28 34 234 250 209 159 291 286 108 26 257 208 168 68 81 157 317 273 213 238 309 284 129 180 216 135 137 297 249 120 96 232 139 198 15 50 292 29 207 99 318 315 53 259 192 114 130 223 217 134 84 253 235 314 88 236 182 258 272 154 72 271 277 57 170 247 290 86 188 11 6 140 305 18 31 190 59 166 27 47 153 73 310 125 93 178 76 56 243 104 143 228 161 147 245 276 151 197 278 221 193 146 132 176 187 237 24 246 169 267 106 241 251 306 62 5 229 311 66 112 220 127 79 299 283 160 307 35 195 183 266 171 158 174 265 194 287 196 205 268 87 3 39 162 242 69 199 83 206 144 167 173 285 113 77 105 261 233 156 37 13 288 189 275 281 152 254 63 118 40 89 107 303 210 45 145 115 316 274 301 133 280 116 296 260 218 252 298 230 21 98 256 128 136 38 215 23 155 270 44 225 201 8 138 263 262 175 181 200 186 255 214 36 109 20 92 43 172 131 313 141 244 219 294 102 191 9 52 184 85 240 94 58 97 279 212 119 111 14 179 17 25 117 60 48 103 64 123 142 122 101 149 10 32 224 46 226 282 33 204 42 185 22 148 124 300 121 302 67 2 80 16 295 74 248 65 110 164 82 90 289 264 239 95 150 71 41 78 12 30 304 70 75 202 91 61 51 4 100 222 49 231 7 19 177 126 293 269 312 203 > 44 1 -0.08 10 0.3 13 0.27 14 0.27 15 0.63 16 0.12 17 0.69 18 0.01 19 -0.14 2 -0.57 20 0.12 21 -0.15 22 -0.15 23 -0.15 24 0.4 25 -0.15 26 -0.15 27 -0.15 28 -0.11 29 -0.14 3 -0.81 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 4 -0.48 45 0.37 46 0.15 47 0.15 48 0.15 5 -0.55 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 0.31 7 -0.34 8 -0.42 > 7.2 > 10 1 2 acceptor 1 3 cation 1 5 donor 3 6 7 18 cation 5 1 19 22 27 28 rings 5 4 5 16 17 20 rings 5 6 7 8 9 18 rings 6 16 20 21 23 25 26 rings 6 29 30 31 32 33 34 rings 6 3 10 11 12 13 14 rings > 34 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 030FB25D00000001 > 80.4199 > 50.852 > 10169797 241 18270694171806059879 10319926 262 18187635895829915305 10670039 82 12179840576654847599 11646440 116 17989204819993111386 12166972 35 18040719143314921054 12522641 33 16516261759725467294 12616971 3 17418094334794813677 12661589 4 17749957794212047379 12717326 69 18121491620943981882 13540713 5 17415823936986656199 13636023 20 16806438103374817250 13782708 43 18409452527153876855 14068700 675 17531525382954296932 14910302 57 18040995185490344047 15183329 4 15936413312147260931 15475509 35 18187078464398137202 15961568 22 11671782671803382819 17980427 23 16629942409503539124 19377110 9 15985105228044177555 1979834 28 16989128643319562614 21049683 271 18409452497105099124 21344244 78 17489593354812841296 21585482 310 18412544305862627810 21792934 111 17917710185289603169 23559900 14 17967818283951153221 25223398 141 17968089794703958079 3004659 81 17749112183649290843 3178227 256 18272374169791889923 3383291 50 18412546505377286147 394071 54 17060053740085897618 4144715 1 18333728053115682129 437795 139 18187927239961159193 439807 62 17968104127168515091 5104073 3 18271816739583347841 513532 50 16443345433588626796 9962374 69 18201427129964091863 > 662.82 19.82 3.71 2.24 22.98 3.35 0.97 -16.85 -6.62 -5.26 -1.81 -2.47 0.12 2.51 > 1443.982 > 362.7 > 2 5 10 $$$$