69985113 -OEChem-03282407223D 46 48 0 0 0 0 0 0 0999 V2000 -5.4676 3.6131 0.6499 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7237 -2.2413 1.2055 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1225 -0.2895 0.0192 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5343 -2.3691 -0.7859 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7064 1.8915 -0.0024 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6190 -1.7368 0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9029 -2.2816 0.8032 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9764 -0.8686 -1.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8630 -1.1540 1.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9438 0.2534 -0.6643 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3141 -2.8756 -0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3187 0.4381 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2900 1.8271 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5398 -0.2251 0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6593 -2.0877 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8069 -1.5583 -0.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5006 2.5011 -0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6945 0.5407 0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2506 -0.1763 -0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2459 -0.0158 0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6666 0.9433 -1.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6573 1.2642 0.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0780 2.2233 -0.6707 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0734 2.3838 0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 -1.1046 0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6624 -2.8657 1.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4027 -2.9623 0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4353 -1.4916 -1.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0790 -0.4176 -1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4359 -0.5508 1.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7827 -1.6068 1.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2315 0.7711 -1.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4352 0.9769 -0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5457 -3.5035 0.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1491 -3.5137 -0.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5656 -2.2111 -1.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3679 2.3970 -0.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6069 -1.3074 0.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6400 -2.2653 -0.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5567 -1.5637 -1.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5330 3.5850 -0.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6723 0.0717 0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7073 -0.8800 0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8883 0.8305 -1.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4318 1.3896 1.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6230 3.0952 -1.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 15 2 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 11 1 0 0 0 0 4 15 1 0 0 0 0 4 36 1 0 0 0 0 5 17 2 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 17 1 0 0 0 0 13 37 1 0 0 0 0 14 18 2 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 16 19 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 43 1 0 0 0 0 21 23 2 0 0 0 0 21 44 1 0 0 0 0 22 24 2 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 M END > 69985113 > 0.8 > 1 216 19 88 239 187 221 277 87 186 176 150 274 64 159 40 291 121 200 42 213 263 238 188 184 306 105 151 229 259 4 165 205 164 154 139 234 142 84 179 289 329 59 268 240 48 293 70 7 290 72 156 39 280 201 177 109 298 143 3 256 75 281 130 194 284 202 127 278 198 246 95 317 196 301 33 323 266 129 310 215 55 5 23 303 273 183 223 115 279 83 315 191 77 140 313 203 330 195 272 41 314 123 28 264 157 106 103 283 158 192 247 230 132 114 241 74 60 71 190 287 322 138 251 167 210 56 285 168 288 92 172 147 131 10 173 53 325 111 94 302 145 91 29 122 107 86 162 133 46 220 24 189 108 312 262 119 65 57 16 232 324 17 327 294 253 235 9 22 224 78 148 47 144 282 305 326 242 318 248 90 243 260 319 307 271 67 182 297 254 212 11 97 286 30 270 214 209 141 219 331 32 295 199 308 267 120 218 89 311 135 113 258 8 110 225 304 309 58 44 85 155 82 265 81 332 166 163 37 20 276 18 275 152 73 197 93 227 50 62 292 244 21 63 170 54 321 296 300 174 299 252 25 61 245 102 38 76 45 211 125 231 257 118 255 237 171 112 96 181 35 233 226 51 153 79 228 137 31 222 101 169 6 193 52 207 134 316 13 161 98 128 104 49 117 136 178 160 208 269 217 320 249 34 69 99 146 100 124 14 116 2 126 328 175 206 250 185 261 149 204 236 180 26 68 36 12 15 27 80 43 66 > 30 1 -0.19 10 0.37 11 0.3 12 0.1 13 -0.15 14 -0.15 15 0.57 16 0.2 17 0.16 18 0.16 19 -0.14 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.19 3 -0.84 36 0.37 37 0.15 38 0.15 4 -0.73 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.62 9 0.37 > 7.2 > 7 1 2 acceptor 1 3 cation 1 4 donor 1 5 acceptor 6 19 20 21 22 23 24 rings 6 3 6 7 8 9 10 rings 6 5 12 13 14 17 18 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 042BE35900000001 > 63.2092 > 35.522 > 10319688 77 15260635701941892876 105312 117 17203609315144539055 10670039 82 18341322387827120239 10917259 69 18198067976571691852 11101153 10 18124590053479771903 11135609 201 18341336664815598331 11720765 8 17411072646780695606 12107183 9 18264195942713163450 12390115 104 18410299128851505030 12422481 6 17313377907810919326 12596602 18 17530676611454127083 12788726 201 17631733734290774353 12895837 130 18272934963972052037 13167372 99 18410290333433378082 13177829 73 18410008871062033422 13785724 45 17977658716006206442 14251764 38 18266463285396262124 14251764 75 18055643815725509249 14347329 18 18341324561180643586 14765038 42 18272102560734905689 14790565 3 18335983181364932332 14848178 5 9079107843842692095 15163728 17 17988649562521380687 15183329 4 18336538391829588126 15475509 8 18187377519567196334 15519825 34 16588606304617803633 15604295 49 17984136235553331184 18608769 82 18341054129309155795 19438510 23 18333734602423330859 20621476 66 18341897368100001769 20775438 99 8715111161030635301 21033648 29 18199740505102109216 21302155 148 18409453578861558989 21401589 2 18335425643254992091 21756936 100 18271517680219112910 22956985 138 16383127617394028827 23522609 53 17677626405453216532 23569914 2 17127566004752951216 270888 7 18340769239532413313 2838139 119 18343579672551282948 397830 11 11025796557250022950 437795 96 17823122437688385117 5104073 3 17967526883226342658 5283173 99 18270679878534732976 57724786 102 18267581308507014107 6299153 45 18337668608305320186 6327066 14 18339356371607280469 6328613 192 18261957474620012972 636775 72 18052532459975639800 6700243 42 17336505241321708862 7288768 16 18114467777920974635 7808743 9 18412822503963887955 7970288 3 8790301336678600249 8863177 126 10737290164455074230 9981440 41 18334863822672812947 > 465.82 17.51 3.59 1 9.29 0.68 0.03 15.38 1.82 -2.89 0.35 -0.64 -0.18 -0.94 > 984.974 > 259.5 > 2 5 10 $$$$