6453476 -OEChem-12282222293D 56 57 0 1 0 0 0 0 0999 V2000 0.9715 0.4386 1.7642 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7233 2.9423 -2.0226 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3303 0.8626 1.5211 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1503 -0.4176 1.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5367 1.7757 0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0223 0.8766 0.9353 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7922 1.5784 2.7957 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1954 1.7226 -0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6934 -1.1704 0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3888 0.8259 0.4358 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5404 2.1825 -0.4536 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7656 0.3481 0.7513 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3132 0.4292 1.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1555 -0.9708 0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8882 2.1179 -0.9477 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1765 1.6703 -0.6519 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5979 -1.3932 0.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4940 -2.4281 -0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9544 -2.6914 -0.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6046 -2.5950 -0.8515 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3970 -3.0958 -0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3609 -3.8851 -0.9964 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1796 -1.4445 -1.6339 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4663 2.3212 -3.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0286 -1.0735 2.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2200 -0.1796 1.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5470 2.1162 0.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1870 2.4741 2.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8439 1.8801 2.7401 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6647 0.9344 3.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7362 -0.5566 -0.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6432 -1.4719 0.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7317 2.8429 -1.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8716 0.2300 1.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4894 1.1274 0.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4744 -0.2314 2.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4682 -1.7651 0.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0259 -0.8615 -1.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0117 1.9820 -1.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7273 -1.5249 1.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2829 -0.5962 0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1233 -3.2902 0.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2885 -3.4971 -0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8052 -2.5689 -1.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0898 -2.3244 -0.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6300 -4.0268 -0.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5736 -3.2560 0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3863 -3.7705 -0.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8909 -4.6937 -0.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3949 -4.1914 -2.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0065 -1.5962 -2.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7808 -0.4655 -1.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2618 -1.3881 -1.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4136 1.6725 -3.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3377 1.7422 -3.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2775 3.1061 -4.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 2 15 1 0 0 0 0 2 24 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 4 9 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 11 2 0 0 0 0 5 27 1 0 0 0 0 6 8 2 0 0 0 0 6 13 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 9 18 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 17 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 2 0 0 0 0 16 39 1 0 0 0 0 17 19 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 20 2 0 0 0 0 18 42 1 0 0 0 0 19 21 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 M END > 6453476 > 0.8 > 1 222 182 133 228 160 105 89 237 248 217 123 88 277 82 206 283 113 41 234 261 270 48 16 21 171 257 172 130 253 64 213 142 166 232 208 36 224 61 115 70 63 280 247 118 29 156 147 293 287 152 20 191 116 295 98 169 187 139 106 12 158 92 214 262 289 19 272 144 231 13 87 196 238 96 80 154 256 298 43 120 226 170 291 292 230 54 117 28 241 79 153 263 178 15 168 249 84 56 93 149 211 83 143 128 236 227 129 260 136 138 175 132 179 201 195 122 9 240 121 44 259 137 245 86 26 246 203 18 125 69 49 301 22 119 299 24 145 276 3 127 297 65 202 25 42 163 167 302 31 285 268 68 100 233 265 135 288 71 300 164 161 39 223 215 5 108 216 199 252 243 81 183 282 155 23 111 244 188 4 205 296 141 110 102 134 53 174 94 200 85 35 66 266 173 46 218 286 242 185 281 67 124 59 197 34 273 58 131 17 275 140 101 37 274 72 294 212 75 258 198 57 284 30 109 162 194 209 176 181 114 32 8 76 219 235 27 220 189 271 10 77 207 177 104 159 269 60 38 250 192 55 40 267 210 148 90 204 2 165 78 255 251 99 278 180 225 45 264 7 97 51 33 14 290 150 126 151 103 254 146 229 184 91 107 73 221 190 50 157 95 52 186 112 6 11 279 74 47 62 193 239 > 23 1 -0.36 10 -0.14 11 -0.18 12 0.14 13 -0.15 15 0.08 16 -0.15 18 -0.29 2 -0.36 20 -0.28 22 0.14 23 0.14 24 0.28 27 0.15 3 0.42 33 0.15 36 0.15 39 0.15 42 0.15 5 -0.29 6 0.08 8 0.03 9 0.14 > 8.4 > 7 1 1 acceptor 1 2 acceptor 1 21 hydrophobe 3 20 22 23 hydrophobe 4 12 14 17 19 hydrophobe 6 1 3 5 6 8 11 rings 6 6 8 10 13 15 16 rings > 24 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 006278E400000001 > 62.391 > 35.552 > 10042902 136 18410581673475571367 10692045 39 11239726232073376636 11763715 3 18199490885930358609 12623949 98 18202006555143035407 13103583 49 17417264112598875899 13533116 47 18059857328734326715 13583140 156 17489006237310937089 13757389 114 17753898212453894685 14251740 57 18341331188579457515 14251764 30 18270124508961680046 15342816 4 17676471874555848137 15475509 35 17917714638342559114 15842332 3 15480948381821840520 17492 89 18343302574330895979 1813 80 18040708204191382693 19438510 23 8214139642668195415 19752476 56 8286208244511792523 20505436 4 16055183825633048056 20693207 138 18339355250203967680 20775438 99 18117278275001110186 20775530 9 18272077288730701935 21049683 118 11959733763658838917 21307412 95 18194680363633894935 21401589 2 9294991488889998111 21641784 216 16153705397467178781 22620623 9 17897158031579439733 23559900 14 18341327808271416641 25222932 49 16842470456700411943 2838139 119 11531061719008528386 4463277 69 18410004464415070625 46194498 28 17315062501907192959 484985 159 17551522041735573682 5104073 3 17275112734532929819 5372103 7 15431180156337593142 58807428 26 13398630519930181757 6327066 14 9549171621537608991 7288768 16 10591752173957592871 7970288 3 17986679160285758902 8863177 126 18201720634859439875 > 482.17 13.22 4.28 2.2 17.28 3.04 -0.75 21.6 -1.28 -1.29 -2.18 -1.68 -2.02 2.52 > 985.777 > 280.5 > 2 5 10 $$$$