3347 -OEChem-04192412363D 52 54 0 1 0 0 0 0 0999 V2000 -0.5673 -4.9509 -0.6058 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2437 1.5163 -0.1448 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0311 2.0496 -1.5018 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2783 0.3122 1.4947 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2808 1.8488 -3.3880 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2661 0.3454 0.2260 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3874 0.7859 1.7132 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5818 -0.9952 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0848 2.1466 1.8492 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1719 -0.2474 2.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5318 1.4086 -0.5854 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5579 -1.3649 0.8639 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0042 -1.8060 -1.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4338 2.4715 -0.8372 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9307 -2.5956 0.6705 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3769 -3.0368 -1.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9288 2.5318 -0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3401 -3.4316 -0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4727 1.3794 0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6074 3.7387 -0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7304 1.4354 0.9559 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3467 2.1227 -2.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8652 3.7948 0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4267 2.6431 1.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2084 -0.8567 0.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5107 -0.8194 -0.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8370 -2.0308 1.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4391 -1.9966 -1.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7655 -3.2080 0.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0666 -3.1907 -0.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2848 0.2829 -0.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3986 0.9099 2.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5055 2.9429 1.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0805 2.1285 1.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2015 2.4208 2.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1712 -0.4071 2.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2959 0.0972 3.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6676 -1.2159 2.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1975 -0.7380 1.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8089 -1.5059 -1.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9157 3.4515 -0.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1334 -2.8943 1.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7062 -3.6778 -2.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9232 0.4436 0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1799 4.6408 -0.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4078 4.7349 0.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4071 2.6928 1.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8256 0.0925 -1.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6006 -2.0455 2.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6780 -1.9844 -2.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 -4.1377 1.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0111 -4.1074 -1.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 3 11 2 0 0 0 0 4 21 1 0 0 0 0 4 25 1 0 0 0 0 5 22 3 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 31 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 32 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 12 15 1 0 0 0 0 12 39 1 0 0 0 0 13 16 2 0 0 0 0 13 40 1 0 0 0 0 14 17 1 0 0 0 0 14 22 1 0 0 0 0 14 41 1 0 0 0 0 15 18 2 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 20 23 2 0 0 0 0 20 45 1 0 0 0 0 21 24 2 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 48 1 0 0 0 0 27 29 2 0 0 0 0 27 49 1 0 0 0 0 28 30 2 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > 3347 > 1.2 > 1 263 202 281 286 9 36 108 4 351 209 106 59 90 256 252 48 84 85 7 344 239 14 41 321 255 243 208 352 139 290 342 207 204 132 326 181 91 265 295 242 104 234 94 52 119 60 217 182 368 341 274 32 46 164 369 118 72 34 251 227 194 146 354 347 225 37 78 372 29 284 133 53 140 283 102 357 236 249 110 177 282 87 348 229 183 313 136 79 143 325 188 8 18 228 167 304 26 98 124 68 142 6 44 153 122 47 264 50 116 43 327 267 95 151 74 197 148 61 82 21 20 170 97 130 107 324 246 144 278 111 221 296 199 329 214 184 5 40 373 231 12 276 210 266 302 92 55 261 338 127 318 15 345 226 58 206 38 75 316 99 336 105 161 330 51 294 158 240 172 308 334 11 141 293 88 270 203 312 73 309 371 137 49 126 24 123 31 279 187 247 322 185 135 319 317 305 125 320 155 120 168 42 77 189 315 103 117 169 212 349 19 27 339 360 114 33 152 131 83 154 89 244 361 287 335 96 367 268 160 62 364 238 356 71 35 113 366 150 149 297 285 100 350 86 16 198 128 200 288 138 93 162 375 301 28 273 233 165 250 156 219 3 292 157 56 306 311 65 241 269 196 109 260 346 193 201 166 67 328 129 275 191 115 331 340 248 224 222 353 134 272 359 190 220 2 173 66 80 45 333 112 303 175 174 64 176 216 180 277 280 235 192 258 230 186 358 262 271 323 63 310 245 365 17 76 363 121 362 259 195 237 215 25 377 332 57 205 13 355 213 307 376 163 253 179 343 337 81 300 178 298 147 374 10 289 30 314 223 299 39 211 69 23 257 101 54 232 70 254 370 291 218 22 171 145 159 > 40 1 -0.18 11 0.66 12 -0.15 13 -0.15 14 0.62 15 -0.15 16 -0.15 17 -0.14 18 0.18 19 -0.15 2 -0.43 20 -0.15 21 0.08 22 0.36 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 39 0.15 4 -0.17 40 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.56 50 0.15 51 0.15 52 0.15 6 0.2 8 -0.14 > 8 > 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 7 9 10 hydrophobe 6 17 19 20 21 23 24 rings 6 25 26 27 28 29 30 rings 6 8 12 13 15 16 18 rings > 30 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 00000D1300000001 > 87.1305 > 35.522 > 10616163 171 17978220887725319744 11513181 2 17838907284799083894 12156800 1 13127352684654024074 12553582 1 18267867177493153424 12633257 1 18341889650159757034 12712778 12 17324056171783401754 12788726 201 17834126251664775678 13122387 1 18267015047117820902 1361 2 18050821378968168509 14114211 80 18055099616892283662 14363568 33 18265918907176386322 14955137 171 18051440412494017843 17974551 9 17561076977847722944 19319366 153 17895205346505842874 19930381 70 17835220265280160839 20764821 26 18194667195143047022 21796203 349 18120683278355526114 25265897 201 17700729304177432342 3298306 158 17540796314407174501 3493558 16 17194617256388170585 35225 105 17903073335438536606 392239 28 13369662340050914073 463206 1 16755214458801735095 5283178 26 18268721501864090367 57527585 103 17099747406638799523 6287921 2 18123482832285712794 7097593 13 18342744043572476177 > 596.67 7.43 6.17 2.09 0.64 3.35 -0.72 -0.62 3.16 -2.31 -1.2 1.2 -1.02 -0.38 > 1275.924 > 329.4 > 2 5 10 $$$$