52302347 -OEChem-04262410403D 47 50 0 0 0 0 0 0 0999 V2000 4.0582 -1.8680 -1.5899 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.9289 -2.3810 0.5332 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9011 -0.4383 0.4173 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1440 1.6538 1.1874 N 0 3 0 0 0 0 0 0 0 0 0 0 0.1499 0.8605 -1.1790 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2317 0.4445 -0.7824 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2722 0.7365 1.1145 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0902 -1.4161 0.4039 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5335 -0.7738 1.6978 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7004 -0.7500 -0.7757 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9928 0.6229 0.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0616 -2.2033 1.6527 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2186 -2.1810 -0.6888 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9535 0.6228 -0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0813 1.7071 -0.6005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9542 1.7363 -1.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2625 2.7641 0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3194 2.7100 1.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2223 0.9098 -2.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3733 0.0177 -1.7769 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6596 -1.2109 -2.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1584 -0.4699 -0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2335 -0.3779 0.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2887 0.7891 2.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0816 -1.2975 1.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2323 -0.2075 2.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8198 -0.6828 2.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3651 -0.0815 1.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1225 -0.6398 -1.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5444 -0.0507 -0.8213 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2421 -2.9302 1.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6346 -2.4183 2.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9088 -2.3789 -1.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4000 -2.9075 -0.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8123 -0.2108 -1.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9163 1.6509 1.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5923 2.7663 -1.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3395 1.4351 -2.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5965 3.6211 0.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5369 3.4846 1.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5074 1.1652 -0.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8493 0.6024 -3.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6044 1.9335 -2.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1336 -1.7402 -3.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3251 1.6846 2.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7749 -2.1308 1.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0375 -0.1389 2.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 11 2 0 0 0 0 4 18 1 0 0 0 0 4 36 1 0 0 0 0 5 16 1 0 0 0 0 5 19 1 0 0 0 0 5 41 1 0 0 0 0 6 20 1 0 0 0 0 6 22 2 0 0 0 0 7 23 1 0 0 0 0 7 24 2 0 0 0 0 8 23 2 0 0 0 0 8 25 1 0 0 0 0 9 12 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 13 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 14 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 15 2 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 2 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 2 0 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 24 26 1 0 0 0 0 24 45 1 0 0 0 0 25 26 2 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 M CHG 1 4 1 M END > 52302347 > 0.8 > 1 295 279 180 71 233 224 273 260 33 59 149 170 128 286 50 136 211 82 55 285 174 52 219 16 259 100 210 196 193 67 290 277 230 244 160 229 278 24 212 157 271 162 133 143 11 31 232 173 57 116 299 8 227 83 206 254 54 199 237 113 85 176 138 122 73 207 99 30 266 270 197 62 234 25 61 94 189 220 18 60 216 135 64 242 80 190 274 36 225 166 221 171 86 192 119 102 263 153 68 37 228 112 39 214 79 281 182 247 21 51 240 184 243 297 298 4 251 115 200 249 239 198 110 45 120 137 167 204 108 32 6 208 187 178 148 236 141 3 151 69 288 126 40 195 109 118 154 246 76 261 267 181 20 296 294 93 22 269 87 282 283 262 88 165 111 161 101 95 150 121 287 46 186 280 241 38 58 47 276 65 217 209 105 127 201 218 145 194 152 255 29 203 129 252 56 75 139 53 284 146 142 191 77 70 265 250 28 17 132 238 168 163 147 231 272 26 98 42 275 124 5 291 66 106 268 140 81 63 144 130 257 245 175 84 223 179 156 131 10 158 188 43 226 183 114 49 185 293 300 253 92 205 91 48 96 23 97 13 215 19 258 107 125 289 248 177 117 104 34 292 103 41 12 155 222 213 90 7 159 172 169 35 123 256 78 14 27 134 264 164 89 72 15 202 44 74 2 9 235 > 35 1 -0.08 10 0.37 11 0.46 12 0.28 13 0.28 14 -0.15 15 -0.14 16 0.41 17 -0.15 18 0.21 19 0.45 2 -0.56 20 0.05 21 -0.11 22 0.33 23 0.67 24 0.16 25 0.16 26 -0.15 3 -0.84 35 0.15 36 0.46 39 0.15 4 -0.18 40 0.15 41 0.36 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.9 6 -0.57 7 -0.62 8 -0.62 9 0.37 > 7.2 > 12 1 2 acceptor 1 4 donor 1 5 cation 1 5 donor 1 6 acceptor 1 7 acceptor 3 3 4 11 cation 3 7 8 23 cation 5 1 6 20 21 22 rings 6 2 3 9 10 12 13 rings 6 4 11 14 15 17 18 rings 6 7 8 23 24 25 26 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 031E120B00000001 > 65.9262 > 60.9 > 10 15 17704346671989662148 10378564 45 11386367054377145454 10721379 63 12391253595213921332 11088757 655 18199181966191468055 11135609 201 15410884176415463950 11374522 79 17603873329872552611 11399510 152 17774726350769226234 12218070 45 17059485391685764167 12390115 104 9439404606426654949 12523318 42 18271813385013383373 12596602 18 18335698321912184464 13782708 43 18335421215006695874 13828863 39 14692576511666209877 14150022 121 14763767763645435735 14428016 204 13254807815649666579 14848178 5 18260839206637602487 15052358 14 12035443934828476140 15188451 53 18260265252550778621 15320295 40 18114168774993039223 15338160 23 14404893743939722949 15519825 34 18262226807428720482 1768 23 15769770304119690000 19377110 9 18060137669364891652 20028762 73 17676204650671275730 21315759 148 18059580127049303454 21315763 87 18131080332979710983 21315764 119 10665227025677644746 21458453 9 17701810197026735530 21585480 29 17560517417093458151 21623969 137 17560798823418561512 21756936 100 12391506503792972405 23389318 12 16732989735092505638 312425 54 18268437827811376585 3383291 50 18261679263608152523 392239 28 17917988421074806925 397830 11 17847063268062816822 406291 66 17603585248444908131 4258327 124 12751240247740752417 4339292 15 14924489842962752874 4408954 87 17917427678508957495 444735 79 18202560709124383446 50009960 94 17983009248850905863 5104073 3 17845660222464119074 5364581 5 17917711305548625889 57035037 87 15769783408687194817 5718773 13 17676202489563805142 57724786 102 14261078623427129788 5911458 16 13686300209723930658 59682541 52 12757142485639004858 6712543 237 18117548544782049170 96874 4 17240475923018215218 9689198 14 12967136054974545804 > 503.16 22.18 2.66 2.33 8 0.45 -0.07 -12.27 15.63 -4.35 0.24 2.31 -0.27 1.76 > 1067.544 > 282.3 > 2 5 10 $$$$