656636 -OEChem-04232407213D 45 46 0 1 0 0 0 0 0999 V2000 1.3532 1.1496 -2.1903 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5817 -2.6727 0.6164 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0656 -1.9270 1.4292 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8364 1.8959 -1.3766 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9008 -0.6053 -0.3811 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6019 -1.5977 -1.5937 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2375 1.2376 1.6294 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6009 1.1481 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5437 0.0006 -0.1687 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1403 -0.2549 0.2798 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8607 2.0412 1.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0260 1.8660 -1.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6249 -0.2500 0.7726 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2012 -0.8985 -0.6742 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8442 0.3088 0.7453 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0718 -1.1810 -1.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9195 0.0154 1.7383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4346 -0.7717 -0.7984 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0137 0.3922 -1.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1303 -1.5529 0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4051 -1.1703 0.5417 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2886 0.7750 -0.8864 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9842 -0.0064 0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3473 0.4031 0.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5138 1.6549 2.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8027 -0.2383 -1.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9796 -0.5534 1.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9796 2.6587 1.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6977 2.7171 1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0823 1.4948 2.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0178 1.2583 -2.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6151 2.7621 -1.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9979 2.1837 -0.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4197 -0.9714 1.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0814 1.0267 -0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0205 -2.2744 -1.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1060 -0.8507 -2.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7991 -0.3870 1.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6020 -0.7107 2.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2121 0.9359 2.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8663 0.9400 -0.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9515 -0.4812 0.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1181 0.7902 2.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0313 2.2355 1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3697 2.2903 2.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 5 14 1 0 0 0 0 5 16 1 0 0 0 0 6 14 2 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 26 1 0 0 0 0 10 14 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 2 3 0 0 0 13 34 1 0 0 0 0 15 17 1 0 0 0 0 15 35 1 0 0 0 0 16 18 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 22 1 0 0 0 0 20 21 2 0 0 0 0 21 23 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > 656636 > 1 > 1 75 236 140 67 287 239 350 232 276 500 126 183 2 548 122 428 35 204 145 466 42 419 523 184 229 37 146 279 354 358 191 327 63 270 130 9 318 99 16 114 349 85 141 61 193 423 307 397 168 488 475 288 241 303 434 240 412 5 334 33 65 192 43 78 446 535 7 266 372 121 498 93 474 557 223 102 509 233 326 97 281 26 200 68 333 563 118 470 98 406 55 414 439 11 527 54 329 46 206 170 20 187 340 211 518 18 514 29 17 136 225 531 356 448 368 87 369 101 375 74 305 463 215 25 177 22 3 465 490 186 175 440 6 248 53 14 275 45 115 455 166 21 284 117 88 325 106 82 395 154 185 142 244 389 94 202 52 131 360 441 71 31 467 157 427 476 30 429 290 179 555 150 13 189 39 198 556 116 178 107 359 432 69 390 297 322 413 51 79 528 319 12 156 70 443 10 550 188 181 311 80 489 291 19 203 224 361 77 66 197 > 29 1 -0.19 10 -0.1 11 0.09 12 0.09 13 -0.19 14 0.72 15 -0.29 16 0.42 17 0.14 18 -0.14 19 0.19 2 -0.19 20 0.19 21 0.19 22 0.19 23 -0.14 24 0.42 25 0.28 26 0.1 27 0.1 3 -0.19 34 0.15 35 0.15 4 -0.19 5 -0.43 6 -0.57 7 -0.56 8 -0.19 9 -0.06 > 7.6 > 5 1 17 hydrophobe 1 6 acceptor 1 7 acceptor 3 8 11 12 hydrophobe 6 18 19 20 21 22 23 rings > 25 > 0 > 2 > 0 > 1 > 0 > 1 > 1 > 000A04FC00000001 > 49.1646 > 25.372 > 10 15 18413106181915735601 10162869 55 18261107530894249911 10354089 29 18260832596503715438 11724838 91 18409731789895265695 11796584 16 8574423219079884601 12596602 18 18334294223966839321 12633257 1 17095520729870853322 12760667 363 12829485935694332653 12892183 10 18188766141536740879 13533116 47 17531254937422194203 13668630 136 10665229263619493049 13782708 43 15502380036942661531 13914758 101 16443342041134045325 14341114 176 18114186311027815439 14739800 52 17916849297417230586 15183329 4 10807942544336980579 15188451 53 16153427264280699323 15475509 35 14851870479433931456 15475509 84 18052804863875315920 15510800 12 14273737291975639632 17492 54 12175627312795441076 17980427 23 18059284478295667533 1813 80 15430042019736510278 18222031 100 14923957734225757463 19377110 9 18410302398007140243 2026 5 12685629111366626232 20511986 3 18339063913998176069 20715895 44 17761211012713831221 20739085 24 17530685433596625652 21304304 249 13406788917719760816 21637258 2 12613020692135556312 21792934 111 18041000610398386445 221357 26 12175628347513508643 2215653 11 8358257021577954185 23559900 14 17910131114074107599 2838139 119 17060042792805117432 3472631 163 17417810681451973565 38570 142 17971501678264659860 4340502 62 18333733524128368546 465052 167 16081079386420044298 5104073 3 18262233296834017841 5718773 13 14201393898123910905 57307002 182 18188211008672140173 59682541 35 18271814549439956195 59682541 52 11671787027168537705 7808743 9 17632005446621846562 960060 61 9583226224296351627 > 467.79 17.34 2.05 1.74 13.05 0.19 0.27 8.81 -10.06 -1.41 -0.44 -1.05 0.33 -0.03 > 980.537 > 267.1 > 2 5 10 $$$$