18989 -OEChem-04262412213D 49 50 0 1 0 0 0 0 0999 V2000 0.7403 2.7992 -2.4573 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6463 1.0413 1.5138 P 0 0 2 0 0 0 0 0 0 0 0 0 -4.0380 -0.9573 -0.1313 P 0 0 2 0 0 0 0 0 0 0 0 0 -1.5766 -2.3609 -0.9539 P 0 0 2 0 0 0 0 0 0 0 0 0 -1.5092 2.0839 1.0275 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1377 0.3571 0.1340 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 1.9872 1.9102 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2279 0.0668 2.5758 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9585 -2.1597 -0.1129 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4298 -0.8322 -1.6946 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1991 -1.1381 0.8014 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1230 -3.8044 -0.3401 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5760 -1.3159 -0.5132 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.9142 -2.5458 -2.4167 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4717 1.9032 -0.8817 N 0 3 0 0 0 0 0 0 0 0 0 0 3.4146 -2.1339 1.3625 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2306 -2.2537 -0.7329 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4830 -0.1206 2.0179 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5749 2.5591 -0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5419 3.1216 -0.7793 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6475 1.2262 -0.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6452 3.9207 -0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1851 1.9313 -2.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8417 3.0298 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8272 2.5731 1.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3124 -0.2063 -0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7134 -0.8492 1.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5658 -0.9655 -0.9534 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6812 -2.7674 0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3307 -4.1895 0.7068 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3508 4.4745 0.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9331 4.6674 -1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4277 1.2366 -1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0687 1.7825 0.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7883 1.4804 -2.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6681 3.6549 0.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1721 2.5012 -0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8798 1.5607 1.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7515 3.1083 1.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0241 3.0838 1.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2098 -0.5979 -1.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1678 0.5382 1.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7313 -0.6209 2.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2022 -4.7287 1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5320 -4.2337 1.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9879 -4.6977 -0.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6960 1.5763 2.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1443 -0.2136 -1.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5669 -4.6135 -0.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 23 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 2 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 2 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 2 0 0 0 0 5 24 1 0 0 0 0 7 47 1 0 0 0 0 10 48 1 0 0 0 0 12 49 1 0 0 0 0 15 19 1 0 0 0 0 15 21 1 0 0 0 0 15 23 2 0 0 0 0 16 27 2 0 0 0 0 16 29 1 0 0 0 0 17 28 1 0 0 0 0 17 29 2 0 0 0 0 18 27 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 20 2 0 0 0 0 19 25 1 0 0 0 0 20 22 1 0 0 0 0 21 26 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 22 24 1 0 0 0 0 22 31 1 0 0 0 0 22 32 1 0 0 0 0 23 35 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 41 1 0 0 0 0 29 30 1 0 0 0 0 30 44 1 0 0 0 0 30 45 1 0 0 0 0 30 46 1 0 0 0 0 M CHG 2 13 -1 15 1 M END > 18989 > 1.2 > 180 102 264 119 225 184 141 189 85 3 82 110 198 8 161 33 37 234 140 265 35 282 93 40 288 287 192 23 292 27 217 211 9 63 250 185 289 172 130 58 104 87 193 261 165 214 13 207 171 269 188 43 262 131 293 96 136 242 252 42 126 223 107 206 237 178 162 1 209 276 156 194 2 204 256 10 197 286 4 191 115 88 32 12 203 60 100 277 101 196 201 202 285 255 294 69 249 135 291 105 280 259 270 45 208 159 38 150 230 29 72 138 80 263 183 187 53 44 245 247 231 113 57 169 125 243 260 11 272 149 56 205 179 251 151 254 48 268 109 215 31 20 71 81 278 275 160 235 227 200 283 116 97 258 199 273 182 220 144 120 195 95 7 271 124 68 28 59 134 186 170 62 50 226 164 133 142 267 84 128 5 213 284 146 236 232 290 244 177 54 224 106 181 175 118 73 77 246 296 91 74 117 15 248 21 34 157 281 153 238 216 212 114 257 266 218 253 19 241 295 240 274 55 22 76 89 221 16 52 121 143 222 163 137 154 67 108 176 66 92 147 173 65 168 139 239 233 190 167 70 18 17 14 25 228 148 279 46 155 36 79 166 49 6 219 112 94 132 47 30 158 229 111 64 61 122 75 145 78 26 129 24 123 39 83 103 98 174 51 90 152 41 210 86 127 99 > 37 1 -0.08 10 -0.77 11 -0.7 12 -0.77 13 -0.95 14 -0.95 15 -0.18 16 -0.62 17 -0.62 18 -0.9 19 0.15 2 1.51 20 -0.14 21 0.66 22 0.18 23 0.22 24 0.28 25 0.18 26 -0.14 27 0.41 28 0.16 29 0.48 3 1.51 30 0.14 35 0.15 4 1.44 41 0.15 42 0.4 43 0.4 47 0.5 48 0.5 49 0.5 5 -0.55 6 -0.54 7 -0.77 8 -0.7 9 -0.54 > 10 > 13 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 14 acceptor 1 18 donor 1 7 acceptor 1 8 acceptor 3 16 17 29 cation 3 16 18 27 cation 4 4 12 13 14 anion 5 1 15 19 20 23 rings 6 16 17 26 27 28 29 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 00004A2D000000B4 > 2.9538 > 66.17 > 10675989 125 17549255291647113501 10708813 3 18341337763873291517 11513181 2 17988090976033180014 12156800 1 11944874610880113340 12422481 6 17904506016681250633 12553582 1 18411419544116616236 13122387 1 18266181625693200966 13140716 1 18196363951763607746 13692114 37 17761208818064963041 13965767 371 18055637213838178498 14251757 17 17751333184769046245 14725015 67 16964078203378885169 20764821 26 18049154467236298070 20775530 9 18337956662512174482 238 59 17827935231862752224 238918 7 17044001694780236454 35225 105 17560793291036746564 463206 1 18265902547477092177 474144 1 18190468335860289645 57527573 199 16760845040926072512 7064713 232 18059303037155321313 > 554.17 8.08 5.59 2.13 4.34 0.7 -0.14 3.69 2.5 -1.15 -1.08 0.38 -0.59 -2.34 > 1093.314 > 333.4 > 2 5 10 $$$$