157009975 -OEChem-03242319523D 77 80 0 1 0 0 0 0 0999 V2000 4.7446 1.4436 2.4059 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5542 -1.1747 -0.9883 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7636 0.6413 -0.0334 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3739 1.5919 0.4058 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7003 0.8803 0.7530 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1588 -0.1288 -0.3388 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5164 -0.8470 0.0404 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7884 1.6566 -0.6052 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2627 -0.3672 -1.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0109 -1.1022 -0.6717 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4545 2.6293 -0.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9351 2.6777 -1.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5849 0.2547 0.3008 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7948 1.8992 1.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3650 -0.1079 1.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0260 -1.7006 -1.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9064 1.0764 -1.4620 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1010 1.2014 1.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3405 -1.7689 1.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9807 -0.2943 0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4282 -2.2755 -0.9636 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4130 -1.2157 -0.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6880 2.2058 -2.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7410 0.1204 -0.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8617 0.3987 0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6313 -0.6311 0.8504 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1006 -1.8414 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8262 0.0258 1.5774 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0247 -2.9077 -0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6714 -1.3859 -1.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6164 -0.9541 2.4382 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0461 2.1319 1.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5118 0.3059 1.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3580 0.4455 -1.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2424 2.2024 0.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0340 -1.1154 -1.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0590 0.1398 -2.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7838 -1.7410 0.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2988 -1.7666 -1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1952 2.3588 -1.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7395 3.6124 -0.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3609 3.6850 -1.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8440 2.4274 -2.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6718 0.8727 -0.6063 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5033 2.4877 1.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9782 2.5963 0.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9409 -0.9917 0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5760 -0.4838 1.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9953 0.5424 1.7847 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3450 -2.5359 -1.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0304 -1.0787 -2.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4858 0.4848 -2.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9704 -1.2280 2.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2784 -2.2425 1.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6398 -2.5837 1.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0320 -0.8393 1.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6984 0.5324 0.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7739 -2.7096 -1.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4319 -3.0733 -0.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0226 2.9608 -1.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0924 2.7099 -2.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5772 1.8090 -2.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3644 -0.8936 -0.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2366 1.4187 0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9612 -1.0032 1.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8978 -2.3742 0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4455 0.8236 2.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5062 0.5071 0.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4453 -3.0949 0.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4999 -3.8545 -0.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3404 -2.6583 -1.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1417 -2.2354 -1.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4443 -0.6218 -1.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9069 -0.9971 -2.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2834 -1.5819 1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2540 -0.3975 3.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9550 -1.5934 3.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 22 2 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 34 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 7 19 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 12 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 18 1 0 0 0 0 13 20 1 0 0 0 0 13 44 1 0 0 0 0 14 18 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 21 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 17 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 22 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 22 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 25 2 0 0 0 0 24 63 1 0 0 0 0 25 26 1 0 0 0 0 25 64 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 65 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 27 66 1 0 0 0 0 28 31 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 31 75 1 0 0 0 0 31 76 1 0 0 0 0 31 77 1 0 0 0 0 M END > 157009975 > 1 > 2 458 118 11 150 266 8 157 461 348 104 214 77 416 454 333 326 252 211 471 420 343 294 401 32 111 225 480 45 426 6 212 262 440 469 338 182 168 125 455 62 178 437 380 517 485 313 448 242 24 35 153 319 236 124 465 186 305 31 201 244 166 25 255 174 154 382 66 36 52 105 209 134 20 14 506 167 82 371 4 181 10 185 100 451 129 393 160 424 61 53 172 368 315 80 227 275 519 131 312 51 47 247 499 21 76 15 231 265 97 92 239 90 197 121 84 9 441 297 226 58 466 323 69 50 477 334 285 200 122 324 86 19 318 96 18 37 363 484 38 5 1 41 196 74 183 63 514 421 479 26 112 68 30 505 276 133 165 46 16 387 472 119 > 14 1 -0.57 13 0.06 14 0.06 17 0.14 18 0.45 2 -0.57 20 0.06 21 0.06 22 0.45 24 -0.29 25 -0.29 26 0.14 63 0.15 64 0.15 > 6.8 > 10 1 1 acceptor 1 2 acceptor 1 23 hydrophobe 1 31 hydrophobe 3 27 29 30 hydrophobe 4 25 26 27 28 hydrophobe 5 3 4 8 11 12 rings 6 3 4 5 6 9 10 rings 6 5 6 7 13 14 18 rings 6 7 13 16 20 21 22 rings > 31 > 5 > 4 > 1 > 0 > 0 > 1 > -1 > 095BC83700000002 > 99.6769 > 51.205 > 10076449 9 18412553098288053100 10190108 129 18410302384474067194 11578080 2 16054882517008917762 117089 54 17972327476017399131 11963148 33 18261103076064514130 12166972 35 18273216421573948648 12236239 1 15985096427450732136 12403259 415 18340195315663445628 12422481 6 18272934959845876839 12596602 18 17418375831035468267 12616971 3 16486966302214584364 12778500 126 15554450678509306466 13673619 4 18410013225737313557 13685833 64 18202002110336738622 13690498 29 17749106678202591269 13782708 43 18339356371301487366 14294032 229 16951681373623227149 14767858 380 15574719096739916721 14856354 85 16988840622949771861 14955137 171 18343299305571295701 15081414 286 18201428216812682216 15142383 8 13183020696976639690 15183329 4 18333726931955150859 15324884 4 18052500406117894180 15352257 5 18342176674060523975 15361156 5 18261960772638061343 15510800 12 18115592685885959979 16992779 147 16915648397110266144 17349148 13 17022618658846175429 17686467 74 17531249478724658644 1813 80 17676762149894317533 18608769 82 18411134758263673046 18681886 176 17749394763329071012 18927931 339 17967246512683441271 20105231 36 18131078108561315526 21130935 74 17917429869295081511 21150785 3 14490477499530388091 21267235 1 17988928830491114206 21792961 116 18269844130335643206 21792964 463 17773611587628895200 21792965 106 13110147239225166211 22122407 14 16271934856515874859 22149856 69 18341057375550116201 2260408 40 16271934779068981742 2303208 19 18411413994902831692 23081809 10 15554151658085107420 23522609 53 18195840476897548997 23559900 14 18262228912099890620 25222932 49 18261375772406957914 25269216 80 17022628559415712261 2748736 6 11312056552176439963 2838139 119 7925916980536105911 3004659 81 17385725811214556613 312425 54 18202006551602182347 3178227 256 17989488498899987414 34797466 226 18041007250043098204 3663271 9 17346598625384396219 404807 78 17168724023441292714 4093350 32 15554446328192835904 437815 12 18412829096569609657 46194498 28 18410854340239405252 465052 167 18059857255714231006 484989 97 18412266121585369510 504579 68 16226041167825386759 5104073 3 18270672065562084056 5381727 24 17676206863307127658 5385378 56 11311789370645168693 58083652 198 17489010605266166769 59755656 215 18186516596692247082 8863177 126 18413103961639377662 999808 66 18341898463290535695 > 626.23 19.23 2.72 1.84 9.17 0.4 -0.52 -12.9 -3.8 0.64 0.88 1.27 0.31 2.61 > 1302.928 > 354.7 > 2 5 10 $$$$