49798926 -OEChem-04242411373D 46 49 0 1 0 0 0 0 0999 V2000 -2.3141 0.5282 0.3875 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2123 -1.7771 1.3201 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8495 1.7274 -0.7498 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6325 -1.0471 -0.5709 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3581 0.5025 0.9216 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0789 -3.2220 -0.5273 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5984 0.4134 -0.1354 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7792 0.6232 1.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9996 1.0101 -0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6173 1.4720 -1.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6639 1.0940 1.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0827 -1.5648 -1.7097 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2194 -2.0792 0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3731 -0.7043 1.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7674 -0.6670 0.7315 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9459 -1.0338 0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6408 0.3079 0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7232 -1.6565 0.7373 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8996 2.0178 -1.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 1.6397 1.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3712 -2.9083 -1.6606 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5639 2.1016 0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2750 -1.4553 0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5733 1.2732 -0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8886 0.8322 -0.3816 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2357 -0.5070 -0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4365 3.0791 -0.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0649 0.9177 -0.9549 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0631 -0.0886 1.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9242 1.6371 1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1441 1.3457 0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1109 1.4110 -2.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2206 0.7292 2.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5527 -0.9578 -2.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7287 -1.9442 1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5649 -2.6995 0.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3809 2.3768 -2.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4654 1.7016 2.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1049 -3.6655 -2.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5627 2.5255 0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5597 -2.4925 0.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2352 2.2917 -0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2657 -0.8262 -0.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0646 3.5188 -0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7165 3.1723 -1.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3242 3.6512 -1.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 17 1 0 0 0 0 2 14 2 0 0 0 0 3 25 1 0 0 0 0 3 27 1 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 5 31 1 0 0 0 0 6 13 2 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 19 1 0 0 0 0 10 32 1 0 0 0 0 11 20 2 0 0 0 0 11 33 1 0 0 0 0 12 21 2 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 15 18 2 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 18 36 1 0 0 0 0 19 22 2 0 0 0 0 19 37 1 0 0 0 0 20 22 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 26 2 0 0 0 0 23 41 1 0 0 0 0 24 25 2 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 M END > 49798926 > 0.8 > 1 43 255 189 302 107 68 271 188 315 296 319 168 304 165 312 176 197 308 199 282 227 203 64 47 286 334 219 91 139 144 222 281 10 314 147 272 97 9 150 215 327 59 143 39 202 283 337 117 95 156 340 216 193 25 180 321 263 173 119 269 218 322 126 245 37 100 290 338 236 287 217 69 26 316 285 330 141 50 252 317 265 275 179 115 31 155 331 309 75 259 264 207 323 341 142 132 133 250 174 333 284 198 310 336 320 209 325 237 313 57 243 292 162 185 213 175 246 293 60 20 56 15 326 301 83 324 329 291 288 53 254 38 80 328 300 242 62 22 279 101 151 280 221 177 210 145 154 76 17 306 14 140 211 260 258 289 244 63 249 71 224 256 67 267 131 102 230 208 274 299 4 104 51 214 49 35 169 99 82 130 164 182 73 45 261 66 122 181 88 152 86 125 116 148 204 23 70 226 231 191 305 138 270 187 307 84 12 55 339 297 159 335 190 85 134 46 238 44 163 225 112 184 153 128 228 5 247 294 160 235 229 212 61 239 266 248 195 186 114 206 109 48 278 40 298 124 27 24 58 146 52 295 136 205 16 194 92 170 81 234 240 158 257 113 74 178 183 332 89 262 106 19 277 54 121 232 98 7 90 33 108 94 241 110 268 93 18 21 201 96 253 276 127 196 79 167 34 251 135 111 149 6 303 200 129 157 311 120 32 172 13 103 87 273 220 30 29 233 78 2 223 161 171 318 3 72 65 36 105 118 8 166 11 77 123 41 192 137 28 42 > 39 1 -0.28 10 -0.15 11 -0.15 12 -0.3 13 0.04 14 0.71 15 0.05 17 0.14 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 0.28 3 -0.36 31 0.37 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.05 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.73 6 -0.57 7 0.4 8 0.3 9 -0.14 > 7 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 3 4 6 13 cation 5 1 15 16 17 18 rings 5 4 6 12 13 21 rings 6 16 17 23 24 25 26 rings 6 9 10 11 19 20 22 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 02F7DF0E00000001 > 60.9166 > 45.774 > 10319926 262 9079123224231342703 10675989 125 18193278494497455739 10835480 77 18412822469757279757 10906281 52 18042139772415185392 11135926 11 17703522046642688294 11719270 70 18272929419538791010 12166972 35 13190334686567738246 12236239 1 17023458754438814976 12730499 353 18272376403190441978 12788726 201 16558479603731925627 12977781 61 17896623802647840906 13150687 139 17418105347370425428 13540713 5 17344088294140516970 13668630 136 15626223554933668149 13685833 64 9655580716348613600 13968360 50 18272937133389764766 14118638 360 18343021095407507315 14251764 30 9727370021392173680 15021287 119 12468633975810802107 15183329 4 17489871497628139785 15238133 3 15068623751645861245 15961568 22 18187085069894503044 17980427 23 17604993796307765574 18222031 100 13973959892248770619 18335252 98 18338804515718304611 18608769 82 18263932214746898891 20554085 129 18059843009650504730 21033648 29 17967543333393638795 21344244 181 16056058942736470726 21792934 111 11746929902917243631 22393880 68 17417243372312689694 23559900 14 18128538163117203859 23569914 152 16624072975573930893 24771750 20 17974580400838072661 2838139 119 18336823216443063172 3004659 81 18339642235418387010 3103668 31 17555445485423201175 3411729 13 18334853922957500002 3472631 163 17895195540514561796 4073 2 18113903783852858579 4098825 35 18336546027759006165 50677037 204 18339648824284140041 5104073 3 17458344109576099851 59755656 215 18343301491577365016 636775 8 8718010676995106160 > 523.1 18.53 3.1 1.34 11.43 0.83 -0.19 -14.53 -3.16 -1.08 -1.18 -1.25 0.18 2.13 > 1146.801 > 285 > 2 5 10 $$$$