4345125 -OEChem-05072418033D 56 58 0 0 0 0 0 0 0999 V2000 0.6572 0.2991 -1.5624 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0595 2.7244 -0.4196 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4767 -1.0681 -0.3303 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0042 0.0154 0.7251 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9081 1.1999 -0.0494 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9978 -1.0331 0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4167 -0.4816 0.4212 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4503 -1.5583 0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4052 0.5960 -0.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6203 1.6479 -0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7128 0.3599 2.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7071 -0.4349 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7753 -1.9326 -1.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0574 -2.1544 1.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5839 -1.8350 -0.4722 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3961 -0.9829 0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2240 -1.5578 -0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2588 -0.1379 -0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4884 0.4235 0.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8483 0.1464 0.8845 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3263 2.9559 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7307 -2.9278 -1.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0131 -3.1495 1.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1480 -3.0490 -1.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3496 -3.5363 -0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8547 -1.2587 0.4396 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9892 3.5028 -0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3443 4.8148 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7450 4.8542 -0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1322 3.5579 -0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7494 -1.5898 -0.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9198 -1.7482 1.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4703 0.2432 -0.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6747 0.0917 1.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0196 1.1614 2.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3210 -0.5291 2.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6405 0.6744 2.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2971 -1.4658 -1.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8002 -1.8613 2.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6222 1.9126 0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5915 -2.2174 -1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0971 1.2905 1.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4655 0.8160 1.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1342 3.6631 0.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9925 -3.2293 -2.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4947 -3.6238 1.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5799 -3.7280 -0.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3791 -3.6108 -1.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9163 -2.7690 -1.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3462 -0.4938 1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3575 -1.2660 -0.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0118 -2.2205 0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0934 -4.3114 -0.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6922 5.6492 0.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3915 5.7192 -0.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 3.0875 -0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 27 1 0 0 0 0 2 30 1 0 0 0 0 3 18 2 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 5 10 1 0 0 0 0 5 18 1 0 0 0 0 5 40 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 10 21 2 3 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 13 22 1 0 0 0 0 13 38 1 0 0 0 0 14 23 2 0 0 0 0 14 39 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 15 24 1 0 0 0 0 16 20 1 0 0 0 0 16 26 1 0 0 0 0 17 41 1 0 0 0 0 19 20 2 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 27 1 0 0 0 0 21 44 1 0 0 0 0 22 25 2 0 0 0 0 22 45 1 0 0 0 0 23 25 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 53 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 29 30 2 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 M END > 4345125 > 1 > 2 125 276 263 165 218 21 63 15 28 200 88 267 198 280 217 282 169 190 281 120 23 195 194 272 127 86 40 4 214 268 153 157 253 97 130 36 210 168 14 177 148 129 227 187 146 225 250 289 81 219 93 118 53 119 111 105 284 87 288 207 261 13 42 237 138 117 208 83 79 186 44 73 206 291 25 141 256 82 199 17 65 128 251 102 72 98 35 135 29 172 84 126 114 95 78 248 151 140 9 244 176 204 32 163 252 155 64 235 196 113 122 47 75 223 181 182 171 115 202 240 203 278 109 49 5 220 274 123 238 136 149 188 139 232 60 183 260 131 137 254 51 184 154 159 270 264 121 99 189 19 275 286 158 197 221 262 242 12 104 167 234 161 230 150 91 6 236 231 18 222 33 144 24 255 133 283 101 59 48 249 173 285 257 1 62 116 259 103 273 211 94 245 132 106 67 229 239 243 80 266 191 30 3 92 41 185 57 142 213 170 112 287 39 209 156 100 162 212 152 134 71 46 228 56 226 70 224 61 38 271 147 145 160 241 16 27 124 77 175 89 174 205 290 216 54 90 52 179 58 143 68 269 180 50 107 10 34 265 164 85 277 192 74 279 258 108 166 22 55 11 37 193 69 233 247 66 246 8 215 96 201 20 43 110 76 45 26 7 31 178 > 43 1 -0.57 10 0.12 11 0.3 12 0.09 13 -0.15 14 -0.15 15 -0.14 16 -0.14 17 -0.15 18 0.54 19 -0.15 2 -0.28 20 -0.15 21 -0.11 22 -0.15 23 -0.15 24 0.14 25 -0.15 26 0.14 27 0.09 28 -0.15 29 -0.15 3 -0.57 30 -0.01 38 0.15 39 0.15 4 -0.66 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.54 53 0.15 54 0.15 55 0.15 56 0.15 6 0.3 7 0.14 8 -0.14 9 0.62 > 9 > 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 5 2 27 28 29 30 rings 6 12 15 16 17 19 20 rings 6 8 13 14 22 23 25 rings > 30 > 0 > 0 > 0 > 1 > 0 > 1 > 2 > 00424D2500000002 > 86.3391 > 35.526 > 10050765 1 18409729556475946101 10411042 1 18337673014698782416 10554248 39 18267006427893581021 10622 236 17842820382163624551 10721379 63 18268441294425445620 11059845 2 17558848195549871457 11763715 3 18119548561081284228 11963148 33 17622719143761852727 12107183 9 18269564853912696393 12166972 35 18343585148682240523 12342043 65 17487619612021149446 12516196 113 18409448064229091298 12788726 201 17899132716008446474 13009979 54 18131075904926380145 13248334 5 18265897046020326220 13533116 47 18335985380214198885 13540713 4 18189595216238881244 1361 4 18122343756021424191 13673619 4 17968096395868270583 13690498 29 18041276561424266589 13785724 45 18341056237536483940 14040222 275 18266481857536424662 14068700 675 18342460300725783344 14251764 30 18339920420402844850 14347332 77 18118964694437119322 14955137 171 18409732846045594947 15021287 119 18412833460667975707 15324884 4 17910353313732463888 15347591 1 18339079428253752287 15876981 60 18046075865566547892 15927050 60 17979358886871955894 16992752 21 18339372847354925262 17686467 74 18268982113155968586 1813 80 18342178830460667006 20771845 65 18272934916532382704 20775438 99 18118676866834649274 21781055 127 16700644293315447835 23522609 53 18122658039424757132 23559900 14 18339917216921186067 24180151 248 17967533505765635860 24771750 20 17827366780557911372 249999 5 18266740371190598968 255183 451 18341618101126689846 3103668 31 18045498617234948973 32027 91 18334577979714264699 3504750 166 17395281431435164778 4017518 198 17907023129989869692 4073 2 17903080267958466873 44280117 145 17978516335471127390 4516262 110 18049432945065081029 469060 322 18196947569400273474 5219985 9 18334578997315110230 5385378 56 18194401314718204689 6058803 2 18128547153364293729 6697151 62 18265587967245950469 6700243 42 17699031508706808590 70251023 43 18334294257910229280 77188 2 18410011014262017164 7970288 3 18410006598619113278 > 589.82 17.54 5.91 1.2 16.54 7.39 -0.21 -24.41 -0.31 -9.79 1.11 -0.66 -0.56 -1.32 > 1270.339 > 324.5 > 2 5 10 $$$$