52851138 -OEChem-04192419143D 47 49 0 0 0 0 0 0 0999 V2000 3.5472 -4.7011 1.2919 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.9637 0.9668 -0.5202 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1732 -1.6115 0.8538 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6975 0.1564 0.8986 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9222 1.2064 0.5366 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2739 1.2878 -1.8965 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4742 1.7041 -0.1003 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5143 1.4819 0.2048 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2660 2.4406 0.5813 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3157 2.6545 -0.8173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8305 2.3077 1.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4215 1.6576 -1.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9360 1.3331 1.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1791 1.2494 0.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4951 -0.7335 -0.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4536 0.3904 0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9993 2.8255 -0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6833 -1.5208 -1.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9996 -0.8680 -0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8120 0.5987 0.2813 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6169 -2.8627 -0.7627 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3808 -3.0498 0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9042 -1.9182 -0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7165 -0.4516 0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2626 -1.7101 -0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2293 -2.8337 -0.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8327 3.3287 0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4551 2.5884 -1.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7312 3.6694 -0.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4062 2.0026 2.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2825 3.2968 1.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9953 0.6546 -1.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8431 1.9326 -2.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7336 1.4123 1.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5868 0.2990 1.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2405 3.4319 -0.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8404 2.7698 -0.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3134 3.3283 0.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1700 -1.1630 -2.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9627 -1.0645 -0.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1943 1.5600 0.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0372 -3.6449 -1.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5404 -2.8917 -0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7715 -0.2792 0.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8984 -3.5269 -1.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2170 -2.4650 -0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3293 -3.3854 0.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 2 15 1 0 0 0 0 3 15 1 0 0 0 0 3 22 1 0 0 0 0 4 14 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 15 18 2 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 21 1 0 0 0 0 18 39 1 0 0 0 0 19 23 1 0 0 0 0 19 40 1 0 0 0 0 20 24 2 0 0 0 0 20 41 1 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 23 25 2 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 M END > 52851138 > 0.8 > 1 274 275 194 250 59 201 246 181 98 253 235 217 78 27 191 170 249 58 186 41 234 210 248 165 269 245 222 92 69 20 178 212 233 139 198 51 183 97 220 277 157 239 204 99 110 2 213 94 206 166 73 270 261 36 84 52 71 128 273 159 61 271 45 188 88 156 17 184 163 57 242 21 43 264 80 255 263 40 127 276 180 207 257 117 3 136 251 227 102 230 68 105 258 35 143 122 104 225 266 37 272 106 195 114 101 147 185 244 49 141 134 55 190 66 16 28 32 100 247 119 223 176 200 221 152 19 256 174 95 262 231 140 238 126 148 62 47 219 48 96 115 135 208 205 209 145 177 6 76 13 131 179 39 54 160 46 182 33 252 83 224 79 228 42 150 34 50 254 173 192 260 24 243 22 171 121 158 64 113 63 214 107 70 216 162 130 146 86 30 167 111 226 14 237 196 120 153 29 168 74 172 85 155 149 259 164 279 144 133 18 53 137 4 187 154 241 193 65 229 203 218 67 5 199 175 151 240 44 93 123 89 124 125 11 129 265 202 197 7 112 103 23 109 142 15 116 81 236 87 26 189 211 8 132 169 161 118 9 38 60 82 280 56 138 91 75 31 232 278 268 25 90 215 12 10 72 108 77 267 > 30 1 -0.06 12 0.36 13 0.36 14 0.57 15 -0.02 16 0.12 17 0.3 18 -0.15 19 -0.15 2 1.5 20 -0.15 21 -0.15 22 0.1 23 -0.15 24 -0.15 25 -0.14 26 0.14 3 -0.08 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.65 6 -0.65 7 -0.85 8 -0.48 9 0.06 > 6.2 > 7 1 1 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 3 15 18 21 22 rings 6 16 19 20 23 24 25 rings 6 7 9 10 11 12 13 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 032671C200000001 > 69.6779 > 35.54 > 10074138 170 16400519670155919304 10622 236 18117832197044012626 11069576 57 18333736784583747678 11796584 16 18201165342911796213 11963148 33 18266168616644404579 12107183 9 17979360763683097513 12422481 6 17914074018520925649 12596602 18 16916797326277729939 13150687 139 17972339549502388324 13583140 156 17917414432850492217 1361 2 18189905403752311412 14068700 675 18191865614125744706 14251740 57 18060708272944870118 14251751 18 18411412878242898867 14347332 77 18271239517685592951 14617045 38 18342465888794778615 14863182 85 18194114351010348368 15003188 105 18410014321313021278 15183329 4 18272939319601672209 15250474 111 18411983529310077991 15537594 2 18269574830440690255 17134984 74 18263645237278784591 17492 89 18339643317697625270 17857418 61 18342454859529583575 17909252 39 18341328972149356731 1813 80 17967531298542296013 19319366 153 18337669849319032998 20567600 247 18341048627155206555 20626108 58 18334850572566264112 20775530 9 18340768139398566495 21033648 29 14548461267534239513 21054139 6 18410586093540166812 21285901 2 17967247602634690909 21585483 132 17341512401002573615 21703447 108 17774152552298322665 22393880 68 18341906143161332132 23559900 14 17842000983674888862 239999 70 17774450481326255828 25222932 49 18131346461953364326 2838139 119 10665525040425764498 3004659 81 18335986380825521310 3246872 21 18125433357208090767 345986 75 17917997148601255723 3680242 22 18267874886875606115 404807 78 17608945513664868410 4340502 62 17917142931473301224 439807 62 18334858320856356779 444735 86 18338504357196129591 46194498 28 17604707918842033013 463206 1 18198906005499013135 5104073 3 18129943369136582393 5309563 4 18051701237336813691 556388 4 18410292484579360882 59755656 215 18338793541665055775 6433294 58 18413671305159921366 6823239 73 17630906914510411086 88748 71 18264773168583618163 > 521.14 12.83 4.83 1.28 12.94 3.9 -0.01 10 -0.95 -2.97 0.83 -1.32 -0.18 -1.79 > 1061.298 > 306.4 > 2 5 10 $$$$