5320807 -OEChem-04262404323D 55 56 0 1 0 0 0 0 0999 V2000 0.7330 0.7147 0.6093 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9155 2.2668 1.0808 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0819 -1.2464 -1.0854 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6604 0.9770 -0.6726 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8290 1.9425 -2.2515 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1134 -0.4902 -0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9468 0.2555 0.5787 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4988 -0.0169 0.8629 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6817 0.1897 -1.6783 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3947 -1.9446 -0.5987 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9544 -0.4406 1.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5448 1.1215 0.8668 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2322 -0.6877 1.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7166 1.7400 0.5926 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2153 -1.4150 1.8875 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9125 2.2683 -0.8233 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0489 1.1559 0.9778 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6718 -0.1952 -0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9636 1.1711 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2981 1.8007 -1.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2246 0.6275 2.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3645 0.6938 -0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 -0.7106 -0.5914 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5332 -0.9197 -2.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0421 -1.7204 0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1362 -3.0640 -0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7050 -4.0737 0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2139 1.2813 0.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2610 -0.7785 1.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6473 1.2805 -1.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3807 -0.0345 -2.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6883 -0.1562 -1.9837 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2845 -2.0977 -1.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5392 -2.4788 0.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5532 -2.4322 -1.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6344 -0.7872 2.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4639 2.5558 1.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1056 -0.7984 2.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5228 -2.3537 1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7925 -1.6540 2.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1919 1.8606 -1.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8994 3.3624 -0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5114 -0.1796 2.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2287 0.2276 2.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0554 1.4232 3.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9539 1.3549 -0.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8292 0.7700 0.9271 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0681 -0.8884 -1.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3986 -0.2520 -2.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8330 -1.8467 -2.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7224 -0.4606 -2.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4530 -1.5392 1.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7220 -3.2574 -1.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7483 -5.0645 -0.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1352 -3.9409 1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 12 2 0 0 0 0 3 18 1 0 0 0 0 3 24 1 0 0 0 0 4 18 2 0 0 0 0 5 20 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 28 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 2 0 0 0 0 11 36 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 20 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 23 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 25 2 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 26 1 0 0 0 0 25 52 1 0 0 0 0 26 27 2 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 M END > 5320807 > 1 > 4 248 47 282 240 81 48 212 311 165 122 51 303 80 227 111 50 131 335 261 106 293 104 140 330 255 257 217 42 129 141 83 211 285 288 338 260 128 59 145 197 295 62 97 37 94 235 322 177 242 343 29 229 239 56 190 162 316 109 55 263 38 340 2 21 78 203 236 292 164 294 251 61 118 296 315 52 271 205 342 1 320 126 268 54 160 241 72 74 82 158 245 169 163 166 317 225 90 308 331 327 188 101 32 237 27 70 157 264 302 93 206 110 185 168 325 204 125 269 64 277 39 96 58 306 144 333 117 195 11 92 291 68 181 318 8 153 247 73 307 284 286 9 57 290 152 135 156 297 234 86 98 193 142 301 254 339 6 103 76 60 147 221 13 102 319 67 289 337 107 323 171 65 189 314 151 113 305 15 224 214 209 219 201 192 66 191 344 280 321 198 273 28 112 313 44 332 304 53 210 187 99 14 95 262 180 88 183 199 155 16 300 75 250 230 123 146 148 326 220 246 85 18 213 114 215 232 170 100 274 63 186 17 30 84 33 49 223 150 87 231 299 329 149 26 127 253 200 116 40 79 256 136 36 252 226 20 283 10 43 310 22 137 216 89 278 233 124 222 184 119 334 3 23 276 167 267 34 208 12 287 143 259 115 249 182 138 41 139 228 46 69 173 154 275 175 121 130 279 19 35 207 31 45 172 105 196 133 134 91 243 24 265 120 218 176 108 194 244 309 7 71 178 5 238 281 324 336 272 77 258 312 161 341 179 270 132 202 328 298 174 25 266 159 > 35 1 -0.43 10 0.09 11 -0.19 12 0.72 13 -0.12 14 0.42 15 0.14 16 0.06 17 -0.28 18 0.71 19 -0.12 2 -0.57 20 0.49 21 0.14 22 0.28 23 -0.29 24 0.28 25 -0.15 26 -0.15 27 -0.3 28 0.1 29 0.1 3 -0.43 36 0.15 4 -0.57 48 0.15 5 -0.57 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.19 7 -0.06 8 -0.1 9 0.09 > 10 > 7 1 15 hydrophobe 1 2 acceptor 1 27 hydrophobe 1 4 acceptor 1 5 acceptor 3 6 9 10 hydrophobe 5 14 16 17 19 20 rings > 27 > 1 > 2 > 2 > 0 > 0 > 1 > 5 > 0051306700000004 > 44.1502 > 35.522 > 12633257 1 16271923822866001840 13533116 47 18342178878016634760 13782708 43 18261112993333111791 15183329 4 17846782940021735437 15475509 35 17988918939150049730 17349148 13 17274554251377286849 17844677 252 16733265754943960733 17857418 61 17989490727133023446 20465049 17 17603589629912702866 21682296 61 18410859832742823707 23402539 116 16128385904396784121 23559900 14 18260551142616667723 23569943 247 18200591398085287891 29717793 49 18187085070221335644 3004659 81 18260828207147378856 328310 630 11530481129946214635 3472631 163 8358251528362223392 34797466 226 17023757843108125965 46194498 28 17530969116144100876 474113 269 17917139503698749431 5104073 3 16558469811338476283 513202 73 18339083692190913113 531348 171 18342736300505258685 5874358 3 17559652032569927943 59682541 52 18113623400008376468 7970288 3 18410017641401635122 > 526.3 19.06 3.02 1.89 3.52 2.39 -0.22 15.54 -2.81 -7.2 -0.29 1.83 -0.25 -0.49 > 1084.857 > 306 > 2 5 10 $$$$