70290699 -OEChem-04192422403D 56 59 0 1 0 0 0 0 0999 V2000 -3.7780 2.2174 -1.4956 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0840 0.4819 -1.5768 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5365 2.2960 -0.0577 N 0 0 1 0 0 0 0 0 0 0 0 0 1.2008 0.4400 0.4853 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0960 2.3026 0.3885 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1093 -0.4306 -1.6273 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7539 2.8140 0.5757 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5862 4.3331 0.6096 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4889 3.2895 0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2352 4.5906 -0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1594 0.9737 0.4233 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2998 -0.0286 0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9046 2.4114 -0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1051 0.6075 -0.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9508 -1.4786 0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0438 -2.4901 0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5239 0.1007 0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9666 -2.7673 1.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1319 -3.1487 -0.9129 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5258 -0.0345 1.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9777 -3.7033 1.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1430 -4.0847 -1.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8652 -0.1060 -1.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8288 -0.3695 0.6718 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0658 -4.3620 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0797 -0.5612 -0.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8656 -0.5139 1.6092 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3741 -0.8943 -1.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1509 -0.8473 1.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4050 -1.0380 -0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8843 2.4470 1.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3494 3.2101 -0.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1053 3.2480 1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3817 4.8836 0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5565 4.6767 1.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3666 4.7811 -1.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7209 5.4502 0.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9544 0.9961 1.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5863 -0.0215 -0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1858 0.2320 0.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6574 -1.5127 1.6063 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0600 -1.8039 -0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0613 0.5729 1.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1738 2.4791 1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9484 2.0395 -0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9094 -2.2588 2.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4202 -2.9395 -1.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2967 0.1209 2.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6967 -3.9187 1.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2121 -4.5972 -2.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1764 -0.0288 -2.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8531 -5.0906 -0.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6774 -0.3671 2.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5993 -1.0488 -2.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9495 -0.9579 1.9192 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4049 -1.2986 -0.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 14 2 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 14 1 0 0 0 0 4 17 1 0 0 0 0 4 43 1 0 0 0 0 5 13 1 0 0 0 0 5 44 1 0 0 0 0 5 45 1 0 0 0 0 6 23 2 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 38 1 0 0 0 0 12 15 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 17 23 1 0 0 0 0 18 21 1 0 0 0 0 18 46 1 0 0 0 0 19 22 2 0 0 0 0 19 47 1 0 0 0 0 20 24 1 0 0 0 0 20 48 1 0 0 0 0 21 25 2 0 0 0 0 21 49 1 0 0 0 0 22 25 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 25 52 1 0 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 27 53 1 0 0 0 0 28 30 1 0 0 0 0 28 54 1 0 0 0 0 29 30 2 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 M END > 70290699 > 1 > 1 304 109 151 32 321 196 188 233 130 325 51 265 85 278 311 296 98 3 186 148 157 189 300 90 82 318 269 298 223 10 70 309 306 213 245 288 88 258 330 172 143 199 313 173 242 232 152 272 140 225 315 153 294 184 220 36 271 316 209 59 219 49 275 259 142 170 273 297 243 93 117 28 101 77 122 111 303 165 118 331 138 60 182 145 237 329 212 43 216 266 179 268 261 81 198 234 58 295 217 224 155 256 264 47 238 34 312 308 97 260 201 324 95 119 327 235 137 319 112 320 158 314 292 40 208 99 94 301 161 132 241 253 277 125 263 239 230 146 231 159 64 44 144 207 178 197 115 57 248 114 38 113 103 218 42 270 287 284 9 229 136 246 156 116 168 322 326 79 262 17 5 66 20 26 76 68 84 105 293 124 290 282 302 166 267 29 134 171 227 147 89 31 175 107 16 110 61 286 69 141 283 135 228 240 62 139 281 244 206 92 200 204 87 106 274 176 37 86 180 55 255 149 30 205 11 187 127 202 193 129 328 236 50 177 72 8 279 291 91 160 67 126 323 222 247 75 102 250 167 195 123 289 33 53 164 257 192 15 169 7 131 63 163 150 23 96 194 174 162 100 80 299 46 251 276 317 128 226 74 78 83 214 310 285 27 45 191 14 108 35 203 52 254 56 18 4 71 104 133 215 24 54 249 121 39 25 12 185 183 190 13 65 211 221 120 48 280 154 210 22 73 41 307 252 6 19 21 181 305 2 > 40 1 -0.57 11 0.33 13 0.57 14 0.57 15 0.14 16 -0.14 17 0.12 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.16 25 -0.15 26 0.31 27 -0.15 28 -0.15 29 -0.15 3 -0.81 30 -0.15 4 -0.55 43 0.37 44 0.37 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.8 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.62 7 0.33 9 0.27 > 9 > 10 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 donor 1 5 donor 1 6 acceptor 5 3 7 8 9 10 rings 6 16 18 19 21 22 25 rings 6 24 26 27 28 29 30 rings 6 6 17 20 23 24 26 rings > 30 > 0 > 2 > 0 > 0 > 0 > 1 > 9 > 04308D0B00000001 > 84.3336 > 50.778 > 10050765 1 18337954605234279192 10119406 146 18126287437256138478 10411042 1 18266741470876170075 10622 236 18114465660122153174 11135609 149 17764849687805979455 11445158 3 14997727284610086719 11796584 16 18125445216525177414 11809386 21 18261106383294274858 11991303 11 18115866309234399797 12236239 1 17386577843212634824 12788726 201 18190193441037674910 13540713 5 18115608052503465708 13583140 156 17917705769736057718 13690498 29 18339931501681764662 13692115 27 18198636612571267851 13757389 114 18263372390722735861 13782708 43 18060701710910204454 13911987 19 18117825613518479229 14068700 675 18261956361432153342 14114206 34 17458058300819436953 14347332 77 18409732897828100786 14674994 50 17846774140224667559 14844126 61 18409449185168018291 15042514 8 18410578392394707857 15131766 46 15432894251614325926 15484559 13 13922404621098716406 15876981 60 18261681449233939301 15927050 60 18194962942175081219 16087824 20 18410292468633913569 16114785 44 17700711570800779881 16992752 21 18338248179702685358 17686467 74 18335133250862077704 1813 80 18126574650377480835 19301679 30 18337684078308807723 2132832 1 18115030821946776372 21703447 108 18265888254216457912 23559900 14 18341605997956848504 255183 313 18198644163397867105 32027 91 17977381969498234123 3383291 50 18340771451593623265 3504750 166 17970894572000361546 3610482 184 17823722823018823270 397830 11 18129936888774406346 4073 2 18342174424320372690 4144715 1 18271810048230112984 4409770 3 18335981992007072941 5080951 261 18191562251546820046 513202 73 18343301504399411654 6700243 42 17770259108467200612 77188 2 18194964273641037353 9981440 41 17975421205078794553 > 585.72 16.3 6.09 1.34 28.69 2.16 -0.12 -14.13 1.73 -15.77 0.13 0.8 -0.53 0.18 > 1270.087 > 319.3 > 2 5 10 $$$$