57809061 -OEChem-05072403413D 75 76 0 1 0 0 0 0 0999 V2000 7.9794 -1.1274 0.2207 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.0014 -0.2545 1.0067 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7030 -1.0847 -2.0351 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8161 -2.8608 0.1695 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0473 -0.3886 -0.8740 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3941 -0.0752 -3.0704 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8525 -0.0246 1.1915 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4184 -2.7328 -0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7458 -1.0467 1.3265 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6372 0.0612 0.7135 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3015 1.4999 1.2056 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7571 -2.2671 0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7759 -1.5699 -1.0571 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8896 1.9266 0.7282 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7036 -3.9551 -1.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4954 -3.1936 0.9024 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1718 -1.4817 2.7295 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5197 3.3816 1.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3759 2.4980 0.7425 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4723 -1.9289 -1.7811 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0528 3.7174 0.7273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3625 -0.6901 -2.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 3.4847 -0.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9704 0.7209 -0.8904 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3341 1.9304 -0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4100 2.7105 -1.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4049 4.2490 -1.7513 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1896 0.2742 -0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9422 -0.0881 1.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3855 0.2345 -0.7641 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6524 -0.1965 -0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6930 -0.7776 -0.8583 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0450 -0.4795 1.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6129 -0.4650 2.8717 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7165 -0.6978 1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5482 0.0523 -0.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3201 1.5081 2.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5839 -0.7274 -0.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8157 1.7572 -0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1368 1.2870 1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1765 -4.7650 -0.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3804 -3.6962 -1.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7844 -4.3591 -1.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1223 -2.3466 1.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0286 -3.8569 1.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6259 -3.7455 0.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1646 -1.9438 2.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1826 -0.6319 3.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4731 -2.2258 3.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6996 3.5813 2.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1661 4.0650 0.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3756 2.5972 -0.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2167 3.4884 1.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3769 2.1832 1.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1482 -2.6340 -1.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6698 -2.3831 -2.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4184 3.1688 1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8890 4.7782 0.9586 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2045 -1.1072 0.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3035 -0.3071 -2.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2354 0.9787 -1.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1196 2.6249 0.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7859 1.5856 0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6502 2.6696 -2.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4350 3.8846 -1.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9659 4.1542 -2.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4246 5.3154 -1.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9329 -0.4846 1.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6124 -0.8775 1.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0600 0.7905 1.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4370 0.4906 -1.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7638 -1.0092 -1.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8396 -1.4798 3.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5304 0.1312 2.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9011 -0.0263 3.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 10 1 0 0 0 0 2 59 1 0 0 0 0 3 13 1 0 0 0 0 3 60 1 0 0 0 0 4 12 2 0 0 0 0 5 22 1 0 0 0 0 5 24 1 0 0 0 0 6 22 2 0 0 0 0 7 31 1 0 0 0 0 7 33 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 17 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 11 14 1 0 0 0 0 11 19 1 0 0 0 0 11 37 1 0 0 0 0 13 20 1 0 0 0 0 13 38 1 0 0 0 0 14 18 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 21 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 22 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 23 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 24 28 1 0 0 0 0 24 61 1 0 0 0 0 25 26 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 30 31 1 0 0 0 0 30 71 1 0 0 0 0 31 32 2 0 0 0 0 32 72 1 0 0 0 0 33 34 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 M END > 57809061 > 0.8 > 1 190 231 279 159 46 232 333 306 12 227 217 343 47 242 58 208 310 347 130 198 296 289 300 149 302 101 13 334 224 195 98 252 174 236 118 164 180 317 276 239 89 335 26 113 259 270 286 308 262 283 234 246 220 340 324 292 35 171 6 337 223 172 132 170 66 141 320 322 178 323 326 315 216 301 160 135 273 116 272 206 147 293 68 78 67 102 136 115 128 331 199 298 202 290 257 210 344 205 165 29 260 219 91 329 332 19 226 156 295 75 348 264 106 280 284 240 316 125 319 169 48 304 23 303 93 247 192 108 235 263 129 28 238 305 34 266 277 181 349 104 256 31 175 314 250 45 183 137 21 244 92 51 321 325 267 228 124 162 127 33 233 186 201 114 74 274 350 294 9 140 342 265 42 16 134 211 328 122 297 40 27 99 339 61 230 221 288 282 275 72 255 197 204 79 11 157 167 185 215 318 150 278 291 184 123 139 109 17 285 37 81 191 88 10 203 24 268 188 151 39 313 96 163 311 15 218 166 90 87 142 269 65 241 341 153 55 64 214 176 30 299 119 254 63 83 143 177 155 213 179 307 309 7 200 271 50 327 154 131 251 25 158 146 248 82 261 117 144 8 258 120 110 60 52 209 69 338 43 312 168 249 105 5 107 80 225 103 346 62 126 85 73 182 194 133 138 4 14 145 345 22 336 189 193 237 32 330 18 152 71 53 57 95 245 112 41 97 253 49 44 54 187 148 161 287 207 212 70 84 100 20 94 243 59 2 3 121 77 222 38 281 229 196 111 86 76 173 36 56 > 32 1 -0.08 10 0.28 12 0.45 13 0.28 2 -0.68 20 0.06 21 0.14 22 0.66 23 -0.28 24 0.42 25 0.14 26 -0.29 27 0.14 28 -0.28 29 0.14 3 -0.68 30 -0.1 31 0.18 32 -0.11 33 0.2 34 0.18 4 -0.57 5 -0.43 59 0.4 6 -0.57 60 0.4 64 0.15 7 -0.57 71 0.15 72 0.15 8 0.06 9 0.06 > 4.4 > 10 1 2 acceptor 1 2 donor 1 29 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 acceptor 1 7 acceptor 3 8 15 16 hydrophobe 5 1 7 31 32 33 rings > 34 > 2 > 3 > 2 > 0 > 0 > 1 > 4 > 037218A500000001 > 69.6286 > 50.749 > 10010297 198 17909266120150338928 10319688 45 18334577914910343100 10554248 39 13686305686693065836 10674148 151 13912596160987072933 10838868 229 17976818680416560938 11136131 41 17689996060915116976 11456790 92 18262530294766970363 12104220 1 17967251992850792456 12128747 34 18200323095910054102 12422481 6 18130794473131190828 12633046 712 17387988713455684050 12633257 1 18124619684717843279 12717326 150 16011535138577118170 12838863 1 18343298202481852887 14114207 22 16445020896257343049 14117953 113 18411145702030429613 14279260 333 17894354346054250962 14725015 67 18339085986462890553 14856354 85 18335706078607563062 15183329 4 17676483986970791034 15264996 154 17543638981366317470 15320294 125 18187091628520001527 15320295 40 18271796961258592127 15326923 133 17840880577052921046 15328829 1 17678203601580868460 16110190 28 18340491152926495448 19311894 1 18262517134307375522 20766409 102 18190745431253266708 21033648 29 17274837881683924663 21795232 338 18273490196618061932 23522609 53 17823159928794443420 23569914 152 11749140960565853120 238918 7 17988094296010848311 24893992 56 18334862771170547411 255183 313 17632850924167061468 3383291 50 18342459249176518979 3504750 166 18340476825306395622 397830 11 17988353867487838288 4409770 3 18188762852051241717 484985 159 18114450206571443679 504843 32 17680696039284858228 5080951 261 18263627520686316704 508180 173 17973973371808541503 513202 73 18337398154114593614 563151 74 15913334559338767590 9896288 288 18192432961724639936 > 669.23 16.89 4.82 2.32 36.06 2.28 0.05 -5.89 11.21 -8.21 -1.02 0.64 -0.45 -0.72 > 1342.067 > 398.1 > 2 5 10 $$$$