56250633 -OEChem-05042411033D 52 54 0 1 0 0 0 0 0999 V2000 -1.9441 4.1676 -1.4640 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.2282 1.0793 1.4748 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1859 2.0428 0.1244 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5299 1.5579 1.8864 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2921 0.5406 2.4377 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6923 -2.4717 -1.9112 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4258 -0.0500 0.2009 N 0 0 2 0 0 0 0 0 0 0 0 0 0.5216 -3.1558 0.3075 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9335 0.2212 -0.9188 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6425 -2.4172 -0.5310 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3438 -1.9429 -1.8056 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8051 -1.4317 0.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0063 -0.4923 -2.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2371 0.4271 -0.9546 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1906 -2.6831 -0.8087 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4215 2.3861 0.6047 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8895 -3.4675 0.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8167 3.6490 0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7262 -2.2810 0.6927 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7864 4.3443 -0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3571 3.5861 -0.5976 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4370 -1.5851 -0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7926 -1.8740 2.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2142 -0.4824 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5695 -0.7712 2.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2806 -0.0755 1.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7441 1.3678 -0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8654 -0.1885 -2.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0831 -3.3794 -0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1075 -2.5896 -2.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4286 -2.0191 -1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8565 -1.4177 0.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2175 -1.7193 1.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6296 -0.1643 -2.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9656 -0.4064 -2.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2986 0.4379 -0.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9577 1.4390 -1.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0372 -3.3555 1.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0485 -4.2831 1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1747 -3.8481 -0.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7973 4.0573 0.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8892 5.3502 -0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3601 -1.9280 -1.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2419 -2.4075 2.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6199 -0.4543 3.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8713 0.7743 1.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2085 1.8273 -1.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1433 2.1487 -0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5610 1.0766 0.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4775 0.4550 -2.9495 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2438 -1.2083 -2.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8403 -0.1237 -2.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 7 1 0 0 0 0 2 16 1 0 0 0 0 3 16 1 0 0 0 0 3 21 1 0 0 0 0 6 15 2 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 8 38 1 0 0 0 0 9 24 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 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 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 20 1 0 0 0 0 18 41 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 20 42 1 0 0 0 0 22 24 1 0 0 0 0 22 43 1 0 0 0 0 23 25 2 0 0 0 0 23 44 1 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 M END > 56250633 > 1.2 > 1 9 95 164 221 27 193 173 254 220 273 350 337 36 189 313 92 319 22 308 69 327 99 135 278 244 286 78 217 114 328 31 303 225 338 137 275 4 239 204 320 269 194 192 30 88 346 229 64 310 259 48 252 292 256 163 147 246 100 128 45 191 136 213 248 118 190 210 219 80 20 109 218 46 243 47 126 206 185 181 105 274 271 198 138 155 150 18 341 200 29 241 329 40 205 161 174 288 317 201 179 270 289 13 58 121 165 39 331 195 236 41 167 130 258 103 37 74 51 141 93 347 242 247 144 159 304 203 318 316 38 348 57 175 321 187 146 245 255 283 50 66 107 96 25 11 282 302 228 325 5 14 140 73 149 177 305 240 233 127 98 267 42 334 309 160 23 170 79 110 71 67 123 97 268 272 117 63 291 183 115 125 249 293 90 222 65 62 235 139 168 250 238 116 133 280 166 119 216 82 266 21 6 224 104 172 83 60 277 301 151 257 264 307 59 284 312 333 263 265 184 199 294 52 300 142 84 153 129 81 178 297 131 101 315 35 237 157 169 76 251 152 94 207 102 298 33 19 17 34 143 230 120 332 176 226 223 3 231 186 306 12 91 10 182 188 132 262 339 234 340 281 49 343 112 285 345 324 344 70 2 85 148 322 336 335 56 326 145 113 299 134 311 154 227 8 28 260 86 330 171 43 209 75 162 349 323 111 211 72 15 87 276 7 342 208 214 122 180 287 253 24 314 61 53 202 26 32 212 124 54 158 279 232 106 55 295 77 196 290 68 296 44 16 261 215 156 108 89 197 > 33 1 -0.06 10 0.06 12 0.36 14 0.36 15 0.57 16 -0.02 17 0.44 18 -0.15 19 -0.14 2 1.5 20 -0.15 21 0.1 22 -0.15 23 -0.15 24 0.1 25 -0.15 26 -0.15 27 0.37 28 0.37 3 -0.08 38 0.37 4 -0.65 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.65 6 -0.57 7 -0.85 8 -0.73 9 -0.84 > 8.2 > 9 1 1 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 1 9 cation 5 3 16 18 20 21 rings 6 19 22 23 24 25 26 rings 6 7 10 11 12 13 14 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 035A510900000001 > 61.0209 > 45.688 > 10675989 125 17901097521438607317 12156800 1 15438997331528368498 12422481 6 17982153820193170304 12553582 1 18339096894730340584 12596599 1 17418379056134050711 12788726 201 18047200648037821532 128993 33 17764892559203916594 13122387 1 16753533786748463517 13402501 40 18338515244357307196 1361 2 18049711117290445231 13947920 24 18116460110011891524 14117953 113 17041205113093414527 14251751 93 17331690553060317844 15210252 30 18115037302857591508 17093844 170 18340196415038007896 17138139 8 17115488659457631748 17921350 177 18115857680313136436 19930381 70 18265325278693309327 20764821 26 18048866412454488437 238 59 18271517701804913751 238918 7 18126253459811765344 3052486 1 17612300862496062490 35225 105 16958667708500605710 354706 35 17900794335908579181 463206 1 16970258540747781024 6287921 2 17474422503662570122 > 557.32 6.85 5.72 2.25 3.35 4.72 -0.22 -0.91 2 -0.17 0.85 -0.01 -0.46 2.44 > 1129.095 > 329.6 > 2 5 10 $$$$