15051722 -OEChem-05062413163D 48 51 0 1 0 0 0 0 0999 V2000 2.1211 -0.4398 -1.9462 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7503 1.0700 -1.2660 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3422 -1.7018 2.5259 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1158 3.0422 -0.0989 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1988 -1.3505 0.4320 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8309 2.3163 2.1084 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2614 -2.0815 -0.3082 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5718 -1.4734 0.3345 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9818 -1.1286 -1.4979 N 0 0 1 0 0 0 0 0 0 0 0 0 2.7542 -0.2961 0.3908 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1619 -1.6528 0.5468 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5001 0.4789 -0.8931 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3427 -2.2138 -0.5815 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3904 1.5374 -0.7533 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5099 -1.7681 1.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1599 -0.3706 -1.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0016 0.9940 -0.8202 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8243 -2.1935 0.7149 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6504 2.8477 -0.5982 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4368 -0.9534 -1.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1474 1.7386 -0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5591 -0.1942 -0.8451 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4144 1.1490 -0.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9124 -0.8200 -0.8564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9450 3.2135 1.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9236 4.6752 1.6193 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4158 -1.9584 0.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5781 -2.4663 1.9682 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9103 0.3259 1.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8798 -2.0161 1.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4591 -2.7295 -0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9253 -2.9653 -1.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4649 0.4608 -1.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0698 -3.1973 1.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6017 -1.4918 1.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7872 -2.2094 -0.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6805 3.1901 -0.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9351 3.6525 -0.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5507 -2.0023 -1.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2887 1.7420 -0.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9527 -1.6213 -1.6053 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6713 -0.0754 -1.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8490 5.1457 1.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8541 4.7961 2.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0564 5.1521 1.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5540 -2.9500 2.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8005 -3.2023 2.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5290 -1.6322 2.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 2 12 1 0 0 0 0 2 33 1 0 0 0 0 3 15 2 0 0 0 0 4 21 1 0 0 0 0 4 25 1 0 0 0 0 5 24 1 0 0 0 0 5 27 1 0 0 0 0 6 25 2 0 0 0 0 7 27 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 17 1 0 0 0 0 14 19 2 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 22 2 0 0 0 0 20 39 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 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 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > 15051722 > 0.8 > 1 36 267 105 96 154 179 75 90 290 152 261 121 291 87 215 265 46 47 102 281 216 85 193 200 188 32 269 253 82 199 284 98 117 225 259 34 91 228 217 277 243 149 263 112 97 23 164 230 73 283 238 255 119 159 110 58 245 157 268 38 126 209 100 282 204 266 26 83 250 146 81 66 274 80 144 184 122 84 42 48 24 118 222 161 123 41 270 257 187 213 248 194 28 88 135 69 72 219 79 260 134 289 108 62 271 63 120 278 235 50 241 106 92 142 68 224 54 203 64 99 249 168 77 49 239 231 37 137 173 10 220 205 153 103 7 40 71 78 254 107 138 93 276 27 19 185 218 240 16 234 180 61 285 30 17 264 76 252 262 18 60 12 189 145 174 127 130 212 242 124 141 11 221 51 109 237 3 140 70 89 139 8 227 246 86 223 4 53 74 232 113 288 52 22 178 150 25 101 165 211 195 14 132 251 190 115 166 172 182 171 214 43 136 125 67 20 197 94 31 57 256 45 6 279 186 148 55 192 201 131 95 114 59 286 33 170 104 128 258 65 169 44 287 39 9 244 206 247 233 167 35 175 191 163 275 147 280 226 210 13 56 5 111 129 151 273 2 207 183 15 208 143 160 202 21 198 155 133 196 177 156 158 162 229 116 236 181 29 272 176 > 35 1 -0.26 10 -0.05 11 -0.05 12 0.79 13 0.46 14 -0.17 15 0.57 16 0.1 17 0.03 18 0.06 19 -0.3 2 -0.68 20 -0.15 21 0.08 22 -0.14 23 -0.15 24 0.42 25 0.66 26 0.06 27 0.66 28 0.06 29 0.1 3 -0.57 30 0.1 33 0.4 37 0.15 38 0.15 39 0.15 4 -0.23 40 0.15 5 -0.43 6 -0.57 7 -0.57 8 -0.36 9 -0.49 > 6.6 > 8 1 2 acceptor 1 2 donor 1 3 acceptor 1 6 acceptor 1 7 acceptor 6 1 9 12 14 16 17 rings 6 16 17 20 21 22 23 rings 7 1 8 9 10 11 12 13 rings > 28 > 0 > 3 > 0 > 0 > 0 > 1 > 1 > 00E5ABCA00000001 > 101.037 > 41.198 > 11456790 92 18336274479686100171 11578080 2 17459729485584948476 11796584 16 16950832709312102331 12293681 160 17763490673753603636 12553582 1 18202001066475135047 12788726 201 18340217335612274693 12892183 10 18055894538651711338 13009979 54 18410856521507466436 13140716 1 18342176631453820317 14068700 675 18186512194419184802 14178342 30 18126005953614957684 14955137 171 17914637165652569615 15475509 35 17898862511374456811 15475509 84 18412833482232840121 15927050 60 17691969684238424068 19319366 153 17975421522679137964 20028762 73 18408879659314776539 21344244 78 17703516601330760043 21421861 104 18338533996664686377 21756936 100 12534760782775105982 21796203 349 18194705836863725531 23558518 356 17767405673908422693 23559900 14 17823692157231989159 3057174 1 10104079279241870033 3380486 145 17913173663962792917 345986 75 18343028808836462073 376196 1 16620943722341683149 3886686 26 17402890025285642683 4015057 19 14779563252889977222 484985 159 16523814008100988098 5104073 3 18408604760279999673 57724786 102 15194699339046243306 70251023 43 18127720233871086484 9841814 1 18199199558319002853 9896288 288 18054223237510880234 9981440 41 16911406201623347118 > 525.18 10.45 4.35 1.84 6.07 4.84 -0.77 -13.7 -4.61 1.69 -2.66 -0.35 0.02 -0.99 > 1137.677 > 284.3 > 2 5 10 $$$$