3578123 -OEChem-05221320333D 54 57 0 1 0 0 0 0 0999 V2000 -5.3261 -4.7932 0.7458 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.4351 0.9483 -0.4587 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2554 -0.0675 1.5373 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4518 1.1556 -1.8881 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4218 1.5584 0.4021 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1506 2.7914 2.7595 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4046 -0.7332 -0.1482 N 0 0 2 0 0 0 0 0 0 0 0 0 -3.7629 0.9897 -0.3375 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0405 2.4143 0.6454 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7262 -1.4376 -0.0659 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5317 -2.8093 0.5928 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4396 -3.6391 -0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3298 -1.5059 -0.8324 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1358 -2.8521 -0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4106 -1.5308 -1.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8358 1.3921 0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9234 1.9712 -0.7297 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5164 1.1562 1.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 2.3236 -0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2520 1.5085 1.9382 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3234 2.0921 1.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9951 2.4587 1.5682 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2235 -0.3305 -0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7081 1.3212 0.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5259 -1.0652 0.7887 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3865 1.8657 -1.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2581 -0.9506 -0.8818 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8320 -2.3857 1.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5783 -2.2822 -0.5951 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8700 -2.9946 0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7155 1.7580 -2.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1688 1.6725 -3.6735 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3786 -0.8613 0.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2558 -2.6591 1.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4743 -3.3690 0.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2820 -4.5652 0.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7523 -3.9312 -1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5853 -1.6481 -1.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3742 -0.9774 -0.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3794 -3.4361 -0.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7570 -2.6916 0.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3674 -2.0567 -1.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8064 -2.0644 -2.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6227 -0.5364 -1.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1616 2.1656 -1.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2307 0.7028 2.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0412 2.7861 -0.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0077 1.3162 2.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4646 1.6955 -1.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2984 2.9024 -0.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8266 -0.4384 -1.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2741 -2.9258 1.8424 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3876 -2.7555 -1.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6832 1.5961 -4.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 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 24 1 0 0 0 0 3 25 1 0 0 0 0 6 22 2 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 26 1 0 0 0 0 9 22 1 0 0 0 0 9 24 2 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 45 1 0 0 0 0 18 20 2 0 0 0 0 18 46 1 0 0 0 0 19 21 2 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 23 25 2 0 0 0 0 23 27 1 0 0 0 0 25 28 1 0 0 0 0 26 31 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 29 2 0 0 0 0 27 51 1 0 0 0 0 28 30 2 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 31 32 3 0 0 0 0 32 54 1 0 0 0 0 M END > 3578123 > 0.8 > 1 160 193 91 305 301 356 241 49 146 96 206 63 345 150 328 86 319 303 271 130 216 259 307 331 51 253 281 53 74 370 372 218 240 205 147 274 73 366 139 309 260 330 228 296 195 123 137 236 347 153 317 336 283 362 258 298 246 261 371 55 58 214 192 151 170 221 326 363 361 156 312 164 79 294 234 190 50 350 77 340 141 229 177 287 360 250 245 70 284 143 339 71 357 68 310 189 161 84 341 323 242 266 276 311 26 132 286 346 136 313 196 273 178 186 127 185 90 83 225 318 348 220 247 230 231 243 35 122 203 290 155 358 233 299 162 367 171 275 4 44 256 213 344 181 39 180 285 337 297 154 61 169 159 95 65 369 223 306 295 343 76 269 267 365 263 140 304 138 33 87 9 179 200 212 10 188 145 25 202 59 85 342 78 332 222 115 373 107 109 211 142 152 129 262 252 232 124 120 227 168 217 54 279 293 329 244 98 149 215 157 134 354 173 60 176 282 209 270 103 75 277 300 19 321 102 308 144 112 224 249 111 324 6 238 158 316 368 174 292 119 255 204 131 30 82 226 3 93 289 12 110 355 268 334 208 128 133 210 338 62 335 352 148 199 34 351 116 198 257 320 66 182 56 278 28 81 67 42 57 113 314 237 105 48 118 108 272 315 45 21 194 16 52 302 41 14 36 254 219 248 101 24 322 325 89 167 22 92 353 121 166 17 201 251 40 288 125 333 184 38 88 8 100 280 349 37 117 11 114 104 291 183 187 165 64 135 207 99 18 2 197 327 163 13 235 69 265 23 126 94 29 27 46 80 175 97 106 7 47 172 31 72 43 20 15 191 264 5 364 32 239 359 > 36 1 -0.11 10 0.36 13 0.36 16 -0.01 17 -0.15 18 -0.15 19 -0.15 2 1.45 20 -0.15 21 0.09 22 0.69 23 0.1 24 0.64 25 0.1 26 0.57 27 -0.15 28 -0.15 29 -0.15 3 -0.24 30 0.11 31 -0.2 32 -0.18 4 -0.65 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.65 51 0.15 52 0.15 53 0.15 54 0.18 6 -0.57 7 -0.85 8 -0.52 9 -0.66 > 6.2 > 10 1 1 hydrophobe 1 32 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 donor 5 3 8 23 24 25 rings 6 16 17 18 19 20 21 rings 6 23 25 27 28 29 30 rings 6 7 10 11 12 13 14 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0036990B00000001 > 78.9638 > 50.827 > 10169797 241 17917434276332031586 10622 236 18336544902916165330 10928967 22 17986958638102105607 11136131 41 18335415743767591578 11315621 136 18409171021837568832 11377469 6 17488482899614299760 117089 54 18267878339871602011 12106331 60 17917715648218887180 12422481 6 16056339270661604541 12633257 1 14836125506782705321 13383661 66 18048045356789944883 13690498 29 18040999531686147571 13761468 95 16664010592380336213 14848178 5 18341890732739299106 14910302 57 18260819415375658773 15250474 111 18268436728927418394 15320291 9 17982454789077416839 15448158 6 18054791947332242151 17909252 39 18272090517530446642 19319366 153 17839182162131534316 19958102 18 18187356645313987095 20775530 9 18412544318821467115 21033650 10 16805886165417128476 21223535 225 15430034301912076422 21315759 227 18412829079295015846 21796203 349 17059506264967949504 22393880 68 17968088690486009832 23559900 14 18411129212901634025 23572383 38 18410848837589616210 2838139 119 8718562583616074057 312425 83 17603872178203995500 32027 91 18193546775772385450 329604 57 18412831291456452154 4280585 95 18117550735331421082 437795 139 18334296465813485054 437795 163 18410296943610144822 4394409 98 17394705312573722547 439807 62 18408890650499154987 44062 13 18333447634447133421 46194498 28 18042400412062535836 463206 1 18129101302201907315 484985 159 18341902844731820505 508706 21 18113892771751785983 6376802 90 18263063462262561520 6431902 208 18201998794390130982 6697151 62 17489015068370157657 7808743 9 7925623384639440065 7970288 3 18341051925278659395 > 639.64 15.88 5.06 2.25 7.35 4.89 1.08 14.88 5.02 -2.97 -0.7 -1.79 -2.25 2.57 > 1332.002 > 369.5 > 2 5 10 $$$$