33656 -OEChem-04252403563D 69 73 0 1 0 0 0 0 0999 V2000 0.8744 3.1599 1.0486 P 0 0 2 0 0 0 0 0 0 0 0 0 7.3695 0.0879 0.2214 P 0 0 0 0 0 0 0 0 0 0 0 0 3.3392 -0.4009 -1.2961 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5544 1.7762 -1.1707 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2334 2.5622 0.4030 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2533 2.9610 -0.0961 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3956 3.9773 -2.2371 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9448 0.3287 -0.5093 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1091 4.7613 1.0554 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5121 2.5880 2.3891 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8076 -0.6891 -0.5765 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5715 1.4458 1.0760 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0377 -1.0181 1.3538 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5036 -0.2565 -0.6991 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5205 -2.6422 2.9024 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4185 -1.7651 -1.0380 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8358 0.3291 0.1481 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4282 -3.7848 -0.0862 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9227 -1.6193 -1.6711 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6573 -1.6523 1.1582 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1470 -3.6280 -1.0211 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0990 -5.4653 0.0983 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3398 1.1795 0.1329 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6161 0.8330 -0.6150 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2776 0.7271 -0.8446 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9193 -0.4781 -1.5223 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4188 3.2079 -1.0843 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8300 3.7620 -0.9459 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5691 2.6449 -0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8891 1.4033 -0.7999 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8223 0.6582 0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5378 3.5232 0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1368 -2.2353 -1.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1552 -2.7345 -0.4055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1646 -3.4863 -0.5304 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7715 0.2850 1.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8367 -0.6652 0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6028 -0.6609 1.9717 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0350 -4.1897 -0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6168 -1.7443 2.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4491 -0.6896 2.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0236 -2.3960 -1.5712 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2601 0.6114 1.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8441 1.5850 -1.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3219 0.5112 -0.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0991 1.5019 -1.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7387 -0.4745 -2.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9299 3.5385 -2.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8690 4.7129 -0.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6467 2.6316 -0.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4206 2.7262 0.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3983 1.0688 -1.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0195 1.5807 0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6472 -0.1579 0.9987 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4299 4.6089 0.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9493 3.1449 1.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2115 -2.6314 -0.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3128 4.2734 -2.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0267 1.0608 0.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6482 5.1581 1.7724 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3657 -2.3795 1.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8876 -1.6233 2.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7526 0.1356 2.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8023 -0.6149 3.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9322 -1.9785 -1.9914 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2709 -5.8862 0.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9826 -5.9559 0.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4200 1.5882 1.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7729 -1.3813 1.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 1 10 2 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 2 0 0 0 0 3 24 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 4 30 1 0 0 0 0 5 23 1 0 0 0 0 6 32 1 0 0 0 0 7 28 1 0 0 0 0 7 58 1 0 0 0 0 8 31 1 0 0 0 0 9 60 1 0 0 0 0 11 37 2 0 0 0 0 12 68 1 0 0 0 0 13 69 1 0 0 0 0 15 40 2 0 0 0 0 16 26 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 30 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 34 2 0 0 0 0 18 35 1 0 0 0 0 19 33 2 0 0 0 0 19 42 1 0 0 0 0 20 37 1 0 0 0 0 20 40 1 0 0 0 0 20 61 1 0 0 0 0 21 39 1 0 0 0 0 21 42 2 0 0 0 0 22 39 1 0 0 0 0 22 66 1 0 0 0 0 22 67 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 24 31 1 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 27 28 1 0 0 0 0 27 32 1 0 0 0 0 27 48 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 33 35 1 0 0 0 0 34 57 1 0 0 0 0 35 39 2 0 0 0 0 36 38 2 0 0 0 0 36 59 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 41 62 1 0 0 0 0 41 63 1 0 0 0 0 41 64 1 0 0 0 0 42 65 1 0 0 0 0 M END > 33656 > 1.4 > 1 245 99 141 18 207 323 119 12 74 184 277 182 71 66 73 15 165 174 112 27 239 113 233 301 252 246 309 26 266 43 126 269 128 281 82 39 155 164 188 311 125 195 64 272 163 185 78 127 219 213 171 31 241 145 51 262 32 230 80 247 93 284 33 214 296 267 67 278 83 103 135 237 146 25 11 41 177 50 279 183 114 6 173 225 152 139 53 222 198 175 137 251 206 166 62 304 21 270 227 70 88 282 186 293 123 256 46 258 69 14 263 167 314 154 287 220 265 108 91 16 295 110 134 48 144 224 176 305 244 209 238 290 61 89 205 168 86 299 5 319 181 42 191 307 17 38 156 178 96 106 210 298 312 313 192 248 217 19 129 204 148 30 142 197 81 133 95 193 250 118 236 187 326 54 59 291 200 138 36 147 303 232 65 143 327 28 29 325 8 40 240 179 254 79 140 297 202 45 63 255 249 130 294 196 149 242 101 37 77 189 274 234 76 157 22 85 13 324 94 208 105 58 150 98 122 223 286 231 218 107 257 161 264 308 87 292 23 84 68 321 212 60 109 10 9 131 271 52 235 289 317 90 216 194 273 57 221 97 316 172 120 132 151 47 2 320 285 260 100 229 44 228 136 162 199 55 275 34 159 102 215 302 7 288 310 243 117 201 315 104 158 259 322 329 276 116 300 92 283 75 268 211 124 180 318 56 253 328 72 226 111 190 280 24 153 20 121 203 261 4 160 35 115 169 3 49 306 170 > 50 1 1.51 10 -0.7 11 -0.57 12 -0.77 13 -0.77 14 -0.7 15 -0.57 16 0.05 17 -0.47 18 -0.57 19 -0.57 2 1.51 20 -0.49 21 -0.62 22 -0.9 23 0.28 24 0.28 26 0.54 27 0.28 28 0.28 3 -0.56 30 0.58 31 0.28 32 0.28 33 0.11 34 0.04 35 0.23 36 -0.04 37 0.69 38 -0.12 39 0.41 4 -0.56 40 0.62 41 0.14 42 0.47 5 -0.55 57 0.15 58 0.4 59 0.15 6 -0.55 60 0.5 61 0.37 65 0.15 66 0.4 67 0.4 68 0.5 69 0.5 7 -0.68 8 -0.55 9 -0.77 > 12 > 23 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 14 acceptor 1 15 acceptor 1 20 donor 1 22 cation 1 22 donor 1 3 acceptor 1 4 acceptor 1 7 acceptor 1 7 donor 1 9 acceptor 3 16 18 34 cation 3 16 19 33 cation 3 19 21 42 cation 4 2 12 13 14 anion 5 16 18 33 34 35 rings 5 3 23 24 25 26 rings 5 4 27 28 29 30 rings 6 17 20 36 37 38 40 rings 6 19 21 33 35 39 42 rings > 42 > 6 > 0 > 0 > 0 > 0 > 1 > 9 > 0000837800000001 > 42.8291 > 117.386 > 10675989 125 17400639325110387317 11136131 41 18118113680958901738 11828532 37 16953681642987734419 12156800 1 17697550598970819819 12597179 24 18190177880160138921 12608794 3 18199482123974794339 13402501 40 18411703184115864941 13560911 43 18339920549330822947 1361 2 18195804292657007471 140371 6 17474953125560931575 14466204 15 18271242824351669830 14725015 67 18261114131905218313 14856354 85 16805613568427293142 15439362 3 17760361098345886325 16993438 75 18335420157943548609 20764821 26 18196661691981844033 25223398 141 18334296478920394548 3504750 166 18057042630544693150 35225 105 17604971763236156799 4403749 210 18335692850213779924 469060 322 18050861206274607971 6669772 16 18044936758471680409 9981440 41 18335985255591484539 > 760.87 13.76 6.43 2.05 29.85 1.29 -1.24 -3.98 -1.29 -5.3 0.83 -1.78 0.27 2.96 > 1605.414 > 429.7 > 2 5 10 $$$$