3151563 -OEChem-03192406213D 47 50 0 0 0 0 0 0 0999 V2000 0.7912 -0.0361 -0.0876 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9563 -0.0457 2.2017 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9158 -1.9491 1.5378 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6731 2.6100 -1.1992 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4549 2.1275 -1.3152 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6208 2.2004 0.2568 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2950 -3.3307 -1.2527 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5309 1.5066 1.4170 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7374 -3.4907 -0.0285 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5683 0.2394 -0.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7856 0.9427 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7960 -1.2490 -0.5972 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3116 0.5584 0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6001 1.8375 -0.5803 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2980 -2.0039 -1.5906 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3980 0.7112 1.3538 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4159 -2.2358 0.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1355 1.3234 1.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7662 0.3752 0.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2471 1.2129 1.7246 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5181 2.4065 -1.9517 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7940 -1.5720 -2.9242 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0799 -0.1349 0.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9681 0.5440 -0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4798 -1.3397 1.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2384 0.0248 -0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7501 -1.8589 0.8297 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6293 -1.1768 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5991 1.8027 -0.9908 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3221 0.6097 -1.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8585 1.9102 1.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4766 2.6362 -0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3692 -4.0823 -1.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2046 1.6303 2.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6366 -4.4050 0.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7935 1.6887 2.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4073 2.1346 -2.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6423 2.0530 -2.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4596 3.4990 -1.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2176 -2.0542 -3.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7135 -0.4905 -3.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8467 -1.8467 -3.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8075 -1.8868 1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9428 0.5228 -1.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0543 -2.7950 1.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6170 -1.5833 -0.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4175 3.4544 -1.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 19 1 0 0 0 0 2 16 2 0 0 0 0 3 17 2 0 0 0 0 4 29 1 0 0 0 0 4 47 1 0 0 0 0 5 29 2 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 32 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 33 1 0 0 0 0 8 16 1 0 0 0 0 8 34 1 0 0 0 0 9 17 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 30 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 12 15 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 18 20 1 0 0 0 0 18 31 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 24 29 1 0 0 0 0 25 27 1 0 0 0 0 25 43 1 0 0 0 0 26 28 1 0 0 0 0 26 44 1 0 0 0 0 27 28 2 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > 3151563 > 0.8 > 1 232 209 286 107 103 265 203 278 164 275 255 190 44 289 111 154 269 187 230 246 210 267 280 251 237 146 122 202 189 213 238 75 186 222 253 227 235 249 236 281 298 61 126 297 256 304 185 194 303 226 285 219 257 170 147 135 181 152 234 288 195 243 83 258 183 106 306 299 50 244 214 156 76 242 290 97 221 130 66 208 248 305 252 239 27 102 89 259 139 199 163 220 196 136 293 204 245 157 172 250 272 233 149 55 34 287 30 140 260 182 68 162 270 63 129 36 284 301 165 84 277 205 127 175 261 40 271 262 133 151 197 292 247 120 240 160 228 198 62 54 266 276 125 179 134 88 101 302 131 58 279 28 119 128 223 22 217 100 64 48 169 39 207 296 32 41 142 113 10 283 81 69 96 212 99 6 206 145 94 184 263 17 65 159 67 85 23 218 167 132 37 268 291 173 11 57 72 82 123 47 19 188 14 141 216 108 9 307 15 295 53 200 59 78 118 31 117 56 137 264 158 77 51 308 92 153 112 273 254 138 110 24 274 73 166 18 7 3 180 109 241 229 300 4 224 91 86 2 114 282 74 60 35 225 150 174 87 116 211 176 155 215 71 29 178 90 52 171 143 161 79 16 98 104 148 115 105 177 26 43 49 144 95 45 33 192 70 201 93 25 42 12 46 21 38 191 5 80 20 231 8 294 168 13 124 193 121 > 40 1 -0.28 10 0.46 11 -0.12 12 -0.12 13 -0.04 14 -0.04 15 -0.04 16 0.62 17 0.62 18 -0.15 19 0.09 2 -0.57 20 -0.15 21 0.14 22 0.14 23 0.05 24 0.09 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.63 3 -0.57 31 0.15 32 0.4 33 0.4 34 0.37 35 0.37 36 0.15 4 -0.65 43 0.15 44 0.15 45 0.15 46 0.15 47 0.5 5 -0.57 6 -0.52 7 -0.52 8 -0.41 9 -0.41 > 5 > 14 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 donor 1 9 donor 3 4 5 29 anion 5 1 13 18 19 20 rings 5 6 8 11 14 16 rings 5 7 9 12 15 17 rings 6 23 24 25 26 27 28 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 15 > 003016CB00000001 > 86.2134 > 74.346 > 10369192 42 15358276900624802258 11135926 11 18040428868673589562 12173636 292 17748831842627855361 12616971 3 18186800275756722490 12714826 92 17702110367969568583 12788726 201 18128536149204576271 13583140 156 17895202064564570873 13726171 33 17558293148041219240 14115302 16 18343582911157253304 14142880 1 11097844173630814399 14279260 333 17024868144600897314 144659 39 18341625827598814332 15484559 13 15658549982632564348 16752209 62 18059564849719178574 17349148 13 17489584532913078368 17809404 112 16487253275129197014 18186145 218 16370722639097568416 18603816 31 17345459394120912630 20600515 1 17346597465616808152 20775438 99 17477154730534954213 21033648 29 18268129986147312152 21033650 10 16629423358316197112 21133410 221 14732764391617395618 22393880 68 18339934826471969564 22907989 373 18268141153335646517 23559900 14 18131344207876262024 23569914 2 16808378895753583884 24771293 8 18263075674331358796 249057 3 18336548223157252860 3027735 51 17774716549991889391 340366 18 18335424530562939924 3411729 13 17909840834377315257 350125 39 18412824694776926243 376196 1 11667624323391470331 4015057 19 16916485026421281272 460360 51 18264189448342160760 5081480 168 16950576454430678046 59755656 520 17917142811366866301 633830 44 17313104172555361192 70251023 43 17627777936240901583 7226269 152 17845931819264242280 81228 2 18052234479201246217 > 547.54 10.64 3.27 1.99 9.76 1.71 0.45 -2.61 1.41 -2.03 1.13 -1.68 -0.02 -1.93 > 1222.67 > 293.6 > 2 5 10 $$$$