3644637 -OEChem-04262422113D 47 50 0 0 0 0 0 0 0999 V2000 -5.4022 -3.6226 0.0076 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1907 -0.6706 -0.0634 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8870 1.1845 -0.2001 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 0.9421 -0.0166 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6062 1.5781 -0.0654 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8055 0.1595 -0.1544 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2200 -2.0046 0.9808 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8647 2.3252 0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3342 2.3454 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1607 0.8621 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9929 0.0969 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4143 0.2688 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0625 -1.2890 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4910 -1.1230 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5190 0.5156 -0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3228 -1.8959 0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8455 -1.7558 0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8093 1.5117 -0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5741 2.6686 -0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4606 0.2930 -0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9609 2.5721 -0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5225 1.3056 -0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4103 -0.0928 -0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7075 -0.7539 0.9478 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6368 -0.7138 -1.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4737 -0.1094 2.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1632 -2.0008 -1.4362 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4349 -2.5970 -0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2891 2.8215 -0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2413 2.8030 0.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9663 2.8565 -0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9192 2.8506 0.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3072 0.8859 0.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1740 -1.9085 -0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6451 -1.0071 0.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0026 -2.3666 -0.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9617 -2.3784 0.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9756 2.5230 -0.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1063 3.6491 -0.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9731 -0.6700 -0.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5771 3.4645 -0.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4124 -0.2149 -2.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4023 0.0183 2.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8787 -0.7255 3.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9680 0.8661 2.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3547 -2.5207 -2.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8463 -3.5998 -0.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 15 2 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 4 15 1 0 0 0 0 5 15 1 0 0 0 0 5 18 1 0 0 0 0 5 38 1 0 0 0 0 6 20 1 0 0 0 0 6 22 2 0 0 0 0 7 24 1 0 0 0 0 7 28 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 12 33 1 0 0 0 0 13 16 2 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 25 42 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 27 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > 3644637 > 0.8 > 1 193 62 165 281 86 256 117 164 217 181 152 98 228 226 314 290 26 264 144 148 17 142 190 131 119 253 219 245 311 313 149 297 312 66 319 141 123 143 225 275 230 169 251 223 110 130 114 294 267 85 97 109 185 177 166 16 150 259 243 81 306 145 93 308 197 277 189 34 30 289 180 3 206 84 173 274 263 8 229 27 293 280 68 205 276 208 53 89 192 271 160 309 188 74 195 73 279 247 115 249 113 258 168 116 298 6 236 296 220 90 269 221 288 283 196 9 133 179 235 287 129 233 95 24 237 155 22 232 94 103 106 77 239 2 156 199 154 210 248 320 82 71 231 18 268 282 78 139 278 91 118 252 292 207 203 51 61 305 204 187 224 76 72 176 265 40 52 96 202 60 11 178 184 50 295 260 316 23 286 182 158 10 161 83 254 59 201 162 240 21 80 69 128 213 92 266 163 107 137 315 28 307 41 242 262 234 104 317 48 134 175 75 105 108 227 209 56 42 194 46 64 212 55 65 99 222 29 302 191 132 127 261 321 7 272 121 300 186 171 14 126 88 32 257 70 58 241 285 15 291 183 136 79 37 304 170 270 38 122 54 151 39 146 153 214 301 19 120 273 47 284 250 174 303 112 318 124 20 218 255 111 102 322 135 101 125 215 244 159 87 238 36 4 57 211 63 45 25 35 157 310 200 100 49 299 138 147 140 43 167 13 246 12 31 172 5 216 198 44 67 33 > 37 1 -0.18 10 -0.14 11 0.12 12 -0.15 13 -0.15 14 -0.14 15 0.69 16 0.18 17 0.14 18 0.12 19 -0.15 2 -0.57 20 0.16 21 -0.15 22 0.39 23 0.08 24 0.17 25 -0.15 26 0.14 27 -0.15 28 0.16 3 -0.17 33 0.15 34 0.15 38 0.37 39 0.15 4 -0.48 40 0.15 41 0.15 42 0.15 46 0.15 47 0.15 5 -0.55 6 -0.62 7 -0.62 8 0.14 9 0.3 > 5.6 > 7 1 2 acceptor 1 5 donor 1 7 acceptor 5 4 8 9 10 11 rings 6 10 11 12 13 14 16 rings 6 6 18 19 20 21 22 rings 6 7 23 24 25 27 28 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00379CDD00000001 > 97.38 > 35.608 > 10050765 1 18410576197234870749 10316853 100 18411139122019498122 10319926 262 18343014484962443017 10554248 39 9078571243350641377 11524674 6 17132116857937007375 11719270 70 18059858354603847599 11963148 33 18263640672103582386 11991303 11 14707217646818674027 12166972 35 18334299776991118924 12422481 6 17632573838615155662 125118 31 10087644792667323358 13073987 5 18342175596055732048 13533116 47 18339361975964945728 1361 4 18266461082056602359 13685833 64 18413390925784609748 13782708 43 18334575754530347253 13911987 19 14056717959571686241 14211702 104 18337675316321666587 14216079 64 18410292532256452959 14347332 77 18260544507072017421 14420673 8 18339365166982819175 14556957 393 15140966101783783039 15001296 14 18115018744287879682 15183329 4 18260550013108866426 15352257 5 18411985745260404590 15419008 42 17912643505942096525 15419008 91 18267282314380315336 15510800 12 17702394957694699878 16993089 31 17095819797450386123 17492 89 18266461086873555797 19301676 85 18050279569267102767 1979834 28 17203614757569346254 20028762 73 18413388735399385262 20982279 24 17822871870129500371 21130935 74 18272089383363193650 21267235 1 18336552694318525609 21424621 283 11240003356147982989 21682296 61 18412270523377695351 21814621 53 17703503294825686576 23081809 10 17023185985593181252 23522609 53 17972349289639298380 23559900 14 18339355383754681329 23569914 152 12616634734588683026 23569943 247 17970344823858777354 2748736 6 9727355688595625058 3004659 81 18260553308034695140 3383291 50 18410290328685717947 397830 11 18130775798423600960 4073 2 17897731087617126584 4197921 191 18336834181288971621 42767 46 18113892754414090634 4340502 62 14907898258874308684 465052 167 18271810103795305364 5104073 3 18202283623446591825 559249 180 18410572860672093749 5718773 13 18411698816207750511 59682541 52 14634864224508575946 6081469 158 18186794799879006125 86090 222 17273999977300249630 9831232 110 18340491045984914806 9996256 80 18409449197894495237 > 546.43 22.83 3.33 1.02 2.18 0.84 0.3 16.38 0.82 1.44 -0.23 -2.37 0.32 0.38 > 1190.505 > 298.8 > 2 5 10 $$$$