60159415 -OEChem-04232412533D 47 49 0 0 0 0 0 0 0999 V2000 7.0340 1.3770 -1.5507 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9858 1.3122 1.4069 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.0147 0.0999 -2.5737 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3560 -2.1444 0.0212 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3498 -0.1549 0.3991 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3847 -0.8803 0.2254 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4990 1.9121 0.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9863 1.6312 0.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8951 1.8437 -0.9332 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8035 3.3210 1.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3210 0.8976 1.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5085 0.4100 -0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4252 0.5705 -1.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1879 -0.0819 -1.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9635 -1.4967 0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3821 -1.8537 0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9464 -2.4858 0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7450 -3.1998 0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5836 -3.8318 0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2379 -4.1889 0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7661 -1.0729 0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5792 0.1707 0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7830 0.1887 -0.6387 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1409 1.3181 0.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5486 1.3539 -0.6819 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9064 2.4834 0.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1103 2.5013 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7447 1.5240 1.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4079 2.4920 0.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9853 1.9034 -1.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4596 2.6805 -1.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8704 3.5558 1.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2493 4.0875 0.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5260 3.4077 2.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3945 1.1016 1.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0585 0.9514 2.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1570 -0.1346 1.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8520 -0.9405 -1.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7481 0.4573 0.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0020 -2.2514 0.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7596 -3.5649 0.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0477 0.0780 0.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3479 -4.6025 0.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0432 -5.2376 0.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1274 -0.7012 -1.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5647 3.3764 1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6963 3.4164 -0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 24 1 0 0 0 0 3 13 2 0 0 0 0 4 21 2 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 5 39 1 0 0 0 0 6 16 1 0 0 0 0 6 21 1 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 13 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 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 14 2 0 0 0 0 13 14 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 17 40 1 0 0 0 0 18 20 1 0 0 0 0 18 41 1 0 0 0 0 19 20 2 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 23 45 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 27 2 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 M END > 60159415 > 0.8 > 1 133 247 39 210 150 244 245 149 134 124 145 95 303 168 283 183 55 119 28 45 85 181 207 259 50 122 260 205 109 236 268 51 174 52 72 257 43 192 213 261 129 111 280 219 154 4 159 68 293 41 176 57 104 287 278 188 65 301 53 299 169 282 49 108 218 248 44 225 118 170 33 208 75 20 152 275 94 238 93 106 227 267 272 173 110 291 290 27 266 271 296 222 5 276 234 22 214 226 286 249 35 258 306 29 201 184 295 25 202 187 3 215 128 123 142 289 300 34 281 279 153 125 177 252 19 61 21 298 185 284 221 155 38 277 216 2 42 103 67 163 273 135 250 167 141 195 36 40 172 32 211 23 200 237 96 24 292 17 139 264 288 99 64 302 175 294 144 224 13 220 209 186 81 246 158 165 90 136 130 203 199 228 47 254 243 48 56 120 138 162 180 74 88 131 12 307 304 151 10 231 233 191 182 117 305 78 143 54 217 77 239 269 164 179 14 274 87 100 270 89 9 121 86 241 82 297 97 253 70 212 204 66 146 114 46 113 147 229 232 8 127 171 256 251 16 59 115 190 107 137 112 69 98 140 308 7 235 73 83 189 157 240 30 62 18 156 265 15 166 242 285 105 194 255 71 132 80 263 6 198 178 193 126 63 60 116 148 223 160 102 161 197 230 196 76 58 206 84 92 31 79 11 101 37 26 262 91 > 34 1 -0.18 12 -0.04 13 0.49 14 -0.14 15 0.1 16 0.12 17 -0.15 18 -0.15 19 -0.15 2 -0.19 20 -0.15 21 0.54 22 0.09 23 -0.15 24 0.19 25 0.18 26 -0.15 27 -0.15 3 -0.57 38 0.15 39 0.4 4 -0.57 40 0.15 41 0.15 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.6 6 -0.55 8 0.14 9 0.06 > 5.6 > 9 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 donor 3 7 10 11 hydrophobe 6 15 16 17 18 19 20 rings 6 22 23 24 25 26 27 rings 6 7 8 9 12 13 14 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 16 > 0395F5B700000001 > 89.2752 > 45.673 > 105312 117 18335988639878007990 10937287 8 18409727352682462931 11135609 187 18336531773501496941 1200032 147 18188503380175956216 12390115 104 18337117846720011111 12596602 18 14418136210165877076 12788726 201 17973429194519555771 13590594 115 17330554246205312459 13911987 19 18261663823184204029 13944108 23 17834119645540954740 14251764 75 18408328773955163920 14347329 18 18410290350323480592 14790565 3 18339649931920770681 14840074 17 17822014215497251412 14848178 96 18409721842186330229 14931854 50 18273207591110807365 14950920 106 13479135717659623220 15183329 4 17775568619842111700 15513586 35 16882185928697001100 18608769 82 18267309901160252163 19301679 30 9799406763379372935 20238998 120 17690562305530382515 21033648 144 18113897135190411783 21279426 13 18341344366282485166 22122407 14 17837224679879933905 22393880 68 18268996552461211002 23559900 14 18343021069791249530 23845131 108 18261679182140488627 24771293 8 17911497832708124698 283562 15 18263359368925537915 2838139 119 18342454837891574028 312425 54 12612743597461706564 38570 142 18058466330376313617 4058900 60 18264780873628177993 4258327 124 17386855074228349255 469060 322 16515959384826548447 474 4 18339355241656341483 5104073 3 18114176476095942930 5252454 2 18259979392776396956 56616090 163 18410581712388453882 59755656 520 18409454703810479634 6034566 193 18261117391490289141 633830 44 18270962324105591327 6371009 1 18194100955017544472 7288768 16 18186526501139584755 7808743 9 18335423516908570080 7970288 3 9655284921798671948 > 528.54 14.59 4.52 1.37 9.77 4.13 0.67 -15.52 4.45 -1.53 -1.2 -1.46 -0.65 -0.7 > 1132.17 > 292.7 > 2 5 10 $$$$