5735038 -OEChem-04242421563D 41 43 0 0 0 0 0 0 0999 V2000 4.4580 -4.3594 -1.0191 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.3209 1.1073 0.4156 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1458 3.6005 -0.9577 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9166 -1.1888 2.4923 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1008 1.1139 -1.5703 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1271 -1.2822 0.4847 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9001 -1.0090 0.5422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7886 -0.1326 0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4140 -0.9096 -0.6635 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8712 -1.1854 1.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6017 -2.5405 0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0205 -0.6039 -0.7869 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0366 -1.3646 1.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5896 -1.0600 1.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2773 -0.5540 -1.3899 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2936 -1.3149 0.6659 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4107 -1.1184 0.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9693 -0.2447 -0.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7825 -2.6527 -0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4662 -1.5047 -0.9695 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7577 -0.8556 -1.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4536 1.6539 -0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9872 3.0017 -0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2867 3.7058 0.9758 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5508 4.9055 0.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1268 4.7924 -0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0628 -3.4297 0.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1666 -0.2987 -1.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9623 -1.6845 2.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5942 -1.0610 2.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3591 -0.2339 -2.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1714 -1.5962 1.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5081 0.6451 -0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3387 -1.1504 -0.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3879 -1.5746 -1.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5399 -0.6339 -0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7999 -0.0680 -2.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9850 -1.8148 -1.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9379 3.4366 1.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5179 5.7472 1.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8063 5.4375 -0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 8 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 3 26 1 0 0 0 0 4 10 2 0 0 0 0 5 22 2 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 18 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 9 21 1 0 0 0 0 10 17 1 0 0 0 0 11 19 2 0 0 0 0 11 27 1 0 0 0 0 12 15 1 0 0 0 0 12 28 1 0 0 0 0 13 16 2 0 0 0 0 13 29 1 0 0 0 0 14 17 2 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 34 1 0 0 0 0 18 20 2 0 0 0 0 18 33 1 0 0 0 0 19 20 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 39 1 0 0 0 0 25 26 2 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 M END > 5735038 > 0.8 > 1 275 241 64 294 142 139 279 322 336 108 41 169 317 115 277 331 91 270 222 256 20 305 98 159 74 164 51 12 231 245 345 248 272 243 86 126 183 300 82 208 65 295 298 239 26 286 321 316 216 242 165 296 251 60 97 34 211 324 112 102 226 215 161 187 39 87 52 106 167 103 346 129 151 260 46 117 31 157 153 333 18 22 244 67 314 320 234 179 156 134 236 274 203 21 193 202 250 29 50 266 196 70 147 315 75 138 30 335 232 308 73 2 284 332 290 302 218 210 8 178 146 323 195 170 116 43 66 339 48 309 101 288 220 188 204 89 154 85 247 189 47 95 3 158 312 145 4 171 143 306 329 109 37 172 283 207 16 281 33 328 118 227 246 155 212 93 269 149 278 223 119 83 285 205 14 186 214 42 174 268 180 337 198 113 253 168 10 263 209 24 6 344 200 177 191 23 55 330 111 343 11 121 217 197 120 90 27 219 56 304 289 192 19 45 325 280 184 163 62 318 78 259 340 254 181 69 122 297 342 341 326 94 7 334 88 71 282 182 194 299 15 144 128 59 57 44 133 81 257 261 292 92 80 17 162 148 107 301 265 104 160 224 96 13 63 310 137 338 273 5 125 311 54 127 58 49 28 173 124 238 130 114 136 237 267 252 258 110 319 262 105 9 176 40 201 255 293 233 79 152 35 276 25 206 199 72 185 307 141 123 190 61 229 135 84 240 100 32 303 175 221 230 225 327 38 249 68 99 264 76 287 166 213 132 140 77 36 131 271 291 313 53 235 150 228 > 38 1 -0.11 10 0.47 11 -0.15 12 -0.15 13 -0.15 14 -0.18 15 -0.15 16 -0.15 17 -0.14 18 -0.15 19 0.11 2 -0.23 20 -0.15 21 0.14 22 0.81 23 0.05 24 -0.15 25 -0.15 26 -0.01 27 0.15 28 0.15 29 0.15 3 -0.28 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 5 -0.57 6 0.09 7 0.03 8 0.08 9 -0.14 > 6 > 7 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 3 23 24 25 26 rings 6 6 8 11 18 19 20 rings 6 7 9 12 13 15 16 rings > 26 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 0057827E00000001 > 75.2219 > 35.528 > 10165383 225 16675895617112121488 11115154 58 18340488868467961897 11578080 2 17700677477539924458 11991303 11 17327477825802883524 12166972 35 18131066052735359775 12342043 65 17534654734865986075 12788726 201 17903348209050129321 12977781 61 16980970039488132150 13134695 92 18411425028847856014 13540713 5 17682130881301854998 13726171 33 15141228893921697263 13911987 19 18046658812961195014 14251757 5 17976537217722631501 14556957 393 17975731357841966686 14681490 219 18408886213412595700 14866123 147 17689439282470198291 15081414 286 18337399339050709848 15210252 30 17458349628240186692 15420108 30 17692510618527485960 15629462 23 18044674000350900267 16988056 13 18336540624901943613 17138139 8 17402288652760637445 17909252 39 18340209592482806254 1813 80 18130517339844417510 18335252 114 18338506457993540631 20567600 299 18339077223980870745 20775438 99 17907271580488255359 21133410 62 17537712198094855189 21641784 216 18043838436644765988 21860390 5 18339642368335227717 221357 26 18333726901852982255 22289505 5 18187080654625631943 22620623 9 17765171479345285078 23536364 44 18044370535241470631 23558518 356 17900280619444040022 23559900 14 18410289251044286019 244849 19 17196820737899195346 255183 313 15378488883206840059 283562 15 18262807238131131658 4353968 344 18267324054011358334 44317340 157 18267583701768895823 57124632 79 17906733953091876697 59521099 67 18272358794463215177 5969126 39 18268150856147432774 6823239 73 16732984288472353725 7164475 11 18193287291218322662 9658208 31 17476911364818624696 9981440 41 17331677358630628449 > 517.53 11.11 6.04 1.5 14.89 9.86 -0.32 -14.17 4.49 -5.32 0.37 0.61 -0.38 0.95 > 1116.599 > 291.3 > 2 5 10 $$$$