59088087 -OEChem-04252402403D 46 47 0 0 0 0 0 0 0999 V2000 -1.2471 3.9949 -0.3987 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9569 0.2275 2.0361 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1163 -1.2655 -2.3917 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.4749 -0.8079 1.9008 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2278 1.7161 -0.1277 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1160 1.5089 -0.2295 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9083 -1.4339 0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7486 -0.4275 0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9466 -0.9469 1.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3686 -2.8139 0.6283 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6565 -1.6362 -1.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9869 -0.1472 1.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4564 0.2026 -1.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6409 1.3937 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9331 0.7634 1.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4024 1.1132 -1.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5134 2.3668 -0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1160 0.0643 -0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0103 2.3375 -0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5031 -0.5057 -0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3613 -0.3906 0.9175 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9339 -1.1499 -1.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6501 -0.9199 0.8514 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2227 -1.6794 -1.4018 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0809 -1.5644 -0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5272 -0.8817 2.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3286 0.0468 0.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8025 -1.6300 1.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6050 -3.1763 -0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9159 -2.7875 1.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1713 -3.5599 0.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1092 -0.7045 -1.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9949 -2.0259 -1.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4723 -2.3608 -1.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1925 -0.6242 2.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0148 0.0209 -2.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3462 0.9738 2.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1841 1.5954 -2.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5510 3.0523 0.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5965 2.9855 -1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2341 0.7071 -0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6495 -0.2014 0.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4784 -0.3492 -0.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0174 1.9707 -0.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5578 -2.1809 -2.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0845 -1.9761 -0.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 5 17 1 0 0 0 0 5 19 1 0 0 0 0 5 41 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 13 16 2 0 0 0 0 13 36 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 37 1 0 0 0 0 16 38 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 42 1 0 0 0 0 18 43 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 25 2 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 M END > 59088087 > 0.8 > 1 376 134 37 131 27 82 28 110 378 248 388 126 386 384 36 389 223 149 150 264 59 108 178 261 151 42 305 377 387 319 395 184 255 165 244 162 60 300 273 337 179 235 84 282 328 76 47 73 362 51 192 295 370 19 93 180 290 286 297 21 274 250 278 316 206 367 49 238 289 243 322 125 86 241 191 170 263 163 283 208 16 201 281 211 203 55 41 254 168 133 83 359 380 332 197 214 299 256 116 349 366 233 304 204 390 382 81 173 198 20 112 219 160 239 344 194 45 189 400 345 280 99 199 143 237 230 338 329 161 146 342 183 135 52 340 399 354 33 92 196 222 46 323 392 65 58 221 401 308 246 181 109 375 79 352 381 321 217 372 348 224 285 142 43 70 118 10 334 324 153 130 132 85 253 57 127 115 26 350 13 11 159 67 96 156 7 272 373 104 140 240 167 154 25 137 259 148 291 5 169 121 141 107 39 29 72 267 310 111 128 225 106 218 97 287 245 358 383 227 40 276 229 24 152 374 216 8 292 113 187 136 265 205 396 336 139 207 391 34 368 155 271 114 226 360 48 90 269 119 80 306 174 185 200 3 157 341 102 213 166 251 301 98 124 247 312 210 176 353 326 120 61 313 101 284 309 91 202 270 397 351 117 31 182 279 35 302 303 209 249 144 257 95 212 320 53 220 64 318 4 15 262 288 393 277 171 347 268 38 123 164 215 365 236 100 68 333 311 74 63 275 364 77 129 175 343 355 172 193 145 228 394 69 252 234 398 294 258 307 71 260 94 346 54 298 371 361 103 314 331 158 369 147 363 186 190 14 327 232 317 62 266 6 296 379 56 315 335 50 89 330 339 32 325 2 138 242 44 66 177 23 122 30 385 293 357 88 188 9 87 356 12 17 75 195 78 105 231 18 22 > 30 1 -0.38 12 -0.15 13 -0.15 14 -0.14 15 -0.15 16 -0.15 17 0.44 18 0.44 19 0.5 2 -0.19 20 -0.14 21 0.19 22 0.19 23 0.19 24 -0.15 25 -0.15 3 -0.19 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.19 41 0.37 44 0.37 45 0.15 46 0.15 5 -0.73 6 -0.73 7 0.14 8 -0.14 > 7 > 6 1 1 acceptor 1 5 donor 1 6 donor 4 7 9 10 11 hydrophobe 6 20 21 22 23 24 25 rings 6 8 12 13 14 15 16 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 03859CD700000001 > 61.2782 > 30.486 > 10 15 14333406761828867474 10319926 262 16200165299853240677 10454371 7 8141789595880691537 10622 236 17824528678995249818 10928967 22 18410281523802001766 11211813 128 18412539887617938938 11796584 16 17981321193563742012 11809386 21 18115017486120983024 11991303 11 17752760235051705333 12107183 9 18201450142747251257 12166972 35 17603309275352432366 12422481 6 17704077274160204247 12592606 108 18409448120659667567 12596602 18 17132112442594647074 12633257 1 17203608211527808276 12760667 363 18407759235700998641 14123256 34 18335144193367628826 14216079 64 18410854356817685767 14251751 18 18273210877018757616 14251764 30 18260270784653369531 14257110 125 9367347050231016620 14347332 77 18335700503576014572 14565420 104 17343206726808606328 14950920 106 16917057888990202024 15183329 4 18333452045484619826 15188451 53 17418086659419028983 15348495 7 15769487720455906042 15519825 34 15625640826413158983 17780758 139 17561361781750979321 1813 80 18339931518904345189 21401589 2 10807932699823727677 22061861 79 17603581954289017191 229767 44 17703503380535674183 23522609 53 18124349135627218240 2748736 6 9151168740795178638 3004659 81 17749103405004929328 312425 54 17632856451289071010 312425 83 13841086054772335306 3472631 163 9295282855149939400 34797466 226 15936697080920967789 351380 3 18410292531649583462 439807 62 18113338583030326082 44062 13 18263357001823181140 445580 182 16988562390177620273 445580 204 11458420232935699734 46194498 28 16298953176945432428 463206 1 18337388352382169154 465052 167 18337962284513588820 484985 159 18339637846515672597 5104073 3 17559963302077018603 513202 73 18408043988075593805 559249 180 18343019983010906157 56633871 153 18272088331434173551 59682541 52 14418121895313621064 6431902 208 18334572413293912202 7808743 9 9367337146321294900 7970288 3 18409164449957980879 > 486.55 19.22 3.17 1.58 3.56 2.81 -0.02 -17.36 2.33 0.06 -0.51 -1.14 -0.6 -0.78 > 1011.986 > 281.7 > 2 5 10 $$$$