253943 -OEChem-05191304043D 47 48 0 1 0 0 0 0 0999 V2000 -2.8592 1.9253 0.4509 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1986 0.7133 -0.5076 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2029 -2.5620 0.5459 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3426 -0.0941 -2.4709 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2494 -4.1880 -0.7846 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5448 2.2615 0.8079 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1565 1.3012 -0.6880 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1368 0.5254 -0.5700 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4289 1.0805 -0.8275 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7903 -1.5661 -0.3658 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1271 -0.1728 0.1390 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7131 -1.4818 -0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9037 -0.0665 -0.9995 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5492 0.2544 -0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1701 1.1706 0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2982 0.4605 -1.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8657 -3.8470 0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2538 1.7629 1.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5159 1.7364 0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3758 -4.7831 1.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5313 2.1545 -0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2665 2.4516 2.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0924 3.5062 0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0538 -6.2348 0.9766 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5223 3.6918 -0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2451 -1.7399 -1.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9535 -0.1169 1.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1853 -1.6337 0.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1568 -2.2141 -1.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8468 -0.0526 -2.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7064 0.2680 -1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2644 -0.4416 0.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2532 1.1690 1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2764 1.0462 -1.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9141 -4.5035 2.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4614 -4.6618 1.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5367 3.5059 2.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2884 2.4129 2.9952 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9933 1.9794 3.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4647 4.2913 -0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0651 3.5987 1.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0275 -6.3894 0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4363 -6.8871 1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5059 -6.5444 0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8988 4.6758 0.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5844 3.6153 -1.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1825 2.9300 0.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 21 1 0 0 0 0 2 11 1 0 0 0 0 2 13 1 0 0 0 0 3 10 1 0 0 0 0 3 17 1 0 0 0 0 4 16 2 0 0 0 0 5 17 2 0 0 0 0 6 19 2 0 0 0 0 7 21 2 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 16 1 0 0 0 0 9 19 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 11 14 1 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 18 2 0 0 0 0 15 33 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 20 24 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 21 23 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 25 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > 253943 > 1 > 1 364 229 302 257 198 98 206 59 243 48 205 68 199 345 151 353 178 168 216 167 71 180 311 233 33 263 256 140 44 38 343 119 66 50 322 94 5 111 299 23 329 272 214 131 248 11 278 292 298 17 234 75 362 224 253 19 93 12 121 335 313 7 295 126 191 132 291 30 336 228 273 183 164 91 95 127 90 160 78 80 300 341 312 170 153 58 63 255 351 220 6 9 42 320 107 188 247 144 321 163 201 250 261 213 371 319 37 116 32 52 69 245 227 179 137 149 97 150 197 293 374 370 215 181 174 306 124 118 139 356 189 134 177 108 41 109 83 282 159 8 18 271 62 27 325 104 55 81 200 143 269 169 113 182 22 301 193 226 324 122 365 25 72 13 275 328 260 360 76 77 145 2 212 152 120 185 218 314 222 190 172 60 375 56 254 3 86 344 85 176 264 316 377 357 49 334 327 82 348 373 43 288 294 209 252 277 342 123 246 308 67 39 46 372 379 92 346 138 281 307 231 157 349 338 369 221 287 210 202 279 236 20 262 57 147 326 40 100 29 337 249 136 148 142 265 363 230 96 315 223 297 162 21 283 192 73 53 165 340 251 309 65 155 196 47 125 259 156 208 129 171 74 70 241 367 102 133 361 225 99 10 154 34 45 285 101 378 64 355 14 274 330 317 203 217 175 304 15 240 267 61 358 359 135 84 332 146 106 232 290 270 376 117 89 239 280 24 296 347 54 352 237 268 26 266 305 238 350 184 112 331 318 187 158 173 161 339 211 276 207 114 4 115 166 366 289 103 235 16 258 88 323 186 141 204 35 128 333 130 195 110 31 284 105 242 87 36 244 79 354 310 286 219 28 194 51 368 303 > 24 1 -0.37 10 0.28 11 0.28 13 0.58 14 0.23 15 -0.04 16 0.69 17 0.66 18 -0.12 19 0.62 2 -0.56 20 0.06 21 0.65 22 0.14 23 0.06 3 -0.43 33 0.15 34 0.37 4 -0.57 5 -0.57 6 -0.57 7 -0.57 8 -0.47 9 -0.49 > 9 > 9 1 2 acceptor 1 24 hydrophobe 1 25 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 donor 5 2 10 11 12 13 rings 6 8 9 15 16 18 19 rings > 25 > 0 > 3 > 0 > 0 > 0 > 1 > 3 > 0003DFF700000001 > 44.3339 > 45.672 > 10074138 170 18193815249271129385 10721379 63 17909553852930400433 11796584 16 18337401509053530662 12549972 3 18059010704896646018 12553582 1 17188422001923219006 12730499 353 18267597806046012905 12788726 201 17682693061442832435 13140716 1 18336825269564128611 13540713 4 18058465355877270876 13878862 14 17686605854787952373 13955234 65 18049166558276053051 14178342 30 18191305090570064126 14461889 52 18042420062788278457 14955137 171 17906167352358413290 17868525 174 17256807798428897497 17980427 26 18196637519784505615 1813 80 17330567951583129826 19784866 34 18340201895833073829 21033648 29 18411983567865317289 21049683 118 18267562702766236833 21796203 349 17115262186634188075 23557571 272 18125721437811983356 23845131 108 18335984177945116131 249999 5 18121218680520396961 283562 15 18339072796565875463 3380486 145 17049064387480078638 376196 1 18059566984243753349 4058900 60 18340496547368645825 57124632 79 18193546767024565481 57634706 280 18201706371995730249 59755656 520 18409158918155739380 6371380 46 18339930303750009470 6442390 28 18409169883323511317 6697151 62 17035547576608798261 67856867 119 18122619445560330577 77188 2 17184470357116842499 7808743 9 18264491852937967980 79837 15 18336828688627017819 84936 182 18126852590443041849 9658208 31 18339655502345147390 9777508 108 18339366378364134771 9925002 15 8122506412244073408 9981440 41 18334861598021464073 > 473.16 10.93 7.25 1.51 9.82 16.2 0.11 -20.51 -0.14 5.15 3.64 -2.09 -0.33 1.81 > 958.848 > 277.1 > 2 5 10 $$$$