1549778 -OEChem-10042217473D 36 35 0 0 0 0 0 0 0999 V2000 4.0937 -1.7206 0.0907 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3907 1.9777 -0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2713 1.0438 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7823 1.5237 0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7747 -0.4118 -0.5111 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6168 0.4850 -0.8476 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0529 0.3992 -0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2262 0.2482 -0.6143 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1613 0.7889 1.4799 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6483 -0.8887 -0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2160 -0.4962 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0789 -2.1313 -0.7548 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7306 -0.9866 1.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5356 0.1687 0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3909 2.1098 -1.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1859 2.9688 0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8072 1.4861 1.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5013 2.3029 -0.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5589 -1.0244 0.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9044 -1.1268 -1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5171 0.7174 -1.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3134 0.9320 -1.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9244 1.1332 0.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2049 0.2696 -1.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8874 0.0347 1.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3600 1.7115 2.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8307 0.4574 1.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4613 -2.9828 -0.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1264 -2.3608 -0.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9817 -2.0176 -1.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7850 -0.0296 1.9918 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6407 -1.5267 1.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8744 -1.5490 1.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4174 0.8656 1.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8815 0.6998 -0.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2769 -0.5868 0.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 6 2 0 0 0 0 3 9 1 0 0 0 0 4 8 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 11 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 10 2 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 M END > 1549778 > 0.8 > 4 168 245 158 311 116 248 114 265 102 260 11 31 209 175 190 94 223 298 270 180 216 97 256 194 138 201 189 184 125 57 250 197 309 146 101 296 155 237 20 286 204 143 5 228 147 61 95 87 291 72 167 55 281 269 177 17 181 264 131 186 206 230 33 219 301 106 224 182 15 290 202 212 36 176 128 113 41 58 37 218 162 283 220 77 266 124 234 238 127 103 205 39 172 45 79 214 38 108 239 244 257 258 273 48 85 314 132 105 144 161 227 145 80 76 211 226 110 271 188 93 84 185 104 279 169 178 117 34 75 112 302 170 96 115 53 24 99 196 89 107 160 52 28 229 120 171 247 280 294 165 151 243 308 152 136 129 274 35 277 64 98 217 179 304 134 137 6 111 2 49 213 122 70 225 50 150 91 262 299 275 198 121 18 246 148 78 272 203 81 130 29 100 300 140 174 68 240 268 200 195 242 192 86 56 7 251 26 51 139 303 40 231 133 221 60 62 199 297 254 42 232 261 236 10 54 67 255 252 46 141 73 282 159 153 163 288 210 313 276 25 284 289 135 1 66 154 156 21 47 235 30 310 74 259 293 157 287 126 292 90 215 83 88 173 109 9 43 166 23 118 222 249 92 305 8 207 149 307 183 32 187 16 295 119 267 22 164 71 263 306 278 63 14 285 65 69 27 208 193 44 59 82 142 191 13 241 312 123 3 233 12 19 253 > 16 1 -0.57 10 -0.28 11 0.45 12 0.14 13 0.14 14 0.06 2 0.14 21 0.15 24 0.15 3 -0.28 4 0.14 5 0.14 6 -0.29 7 0.06 8 -0.29 9 0.14 > 6 > 4 1 1 acceptor 1 9 hydrophobe 3 10 12 13 hydrophobe 4 2 3 4 8 hydrophobe > 14 > 0 > 0 > 1 > 0 > 0 > 1 > 3 > 0017A5D200000004 > 13.108 > 20.317 > 11046707 91 18341611538195141135 13167823 11 18334294219703727722 13237642 15 18343577452338144664 14123255 352 10447934957859350075 14123260 362 8646773304812030231 14251740 79 16588031259393015323 14251752 14 17895181196283752895 15239154 128 10592036964670031346 17834072 14 18113904870510745242 17834072 33 18259990383882719756 18186145 218 15719395070179516845 18785283 64 17843102960862358784 19784866 170 15338851836547872425 200 152 17894349981924027620 20112054 13 13830140472763966745 201361 129 11240007732550949980 20621476 91 18128516331893007442 20645477 70 12829488096153105976 20871999 31 18040984125912815925 21061003 4 17346875650442821777 21079973 296 18411981368767376820 21673915 165 18410853252937634046 21728266 224 18261096453355779522 22485316 2 18336262349611908532 22959321 105 18410854322268095484 23402539 116 17312820455262752964 23403322 49 18335699464362694999 23557571 272 18268710519775840940 23559900 14 18408877451869540504 27216 239 11167944680194936663 32948 21 8790887410983161466 474229 33 18272366495038558806 5104073 3 18269833130216938650 59345605 10 18341326785915887934 59345606 119 18410856568235148535 7062679 117 18334580148619442782 76465 3 18411696629700086207 > 282.24 10.62 1.87 1.1 9.63 0.16 -0.36 5.24 -0.67 -1.71 0.2 -0.74 0.06 -0.05 > 528.631 > 176.6 > 2 5 10 $$$$