11977753 -OEChem-04162418243D 59 64 0 0 0 0 0 0 0999 V2000 4.5552 -2.4504 0.9649 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9362 -0.7956 0.3430 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1186 -0.1982 0.5459 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9358 3.1705 -0.4393 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8243 3.0085 -0.9166 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8259 -2.8067 -0.4728 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0294 0.5989 0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3820 0.9260 0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0793 1.6142 -0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8267 -1.6311 0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2400 -1.3021 0.6805 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6115 2.8978 -0.4321 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5478 -4.1723 -0.6655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3755 -3.2890 -0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6734 1.4833 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8073 2.1964 -0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9514 -1.3496 -0.9626 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5881 -2.7513 0.8994 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1813 2.5528 -0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5470 -0.2086 0.7376 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1454 -2.1753 -1.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4913 -3.5771 0.6527 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 3.9438 -0.6979 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3501 3.7815 -0.6377 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7031 -5.3940 0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 -4.7783 -2.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6141 2.3812 -0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1662 1.4676 0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8417 -3.4159 -0.5609 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4772 3.1210 -0.9632 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5574 1.3189 0.7807 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3600 2.1207 -0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1501 0.4023 1.6655 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7419 1.9732 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5349 0.2750 1.7245 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3315 1.0619 0.9021 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2598 0.5484 0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8493 2.4890 -0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1402 -0.5428 -1.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2292 -2.9859 1.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8135 0.5122 1.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0397 0.0568 -0.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8765 -1.2050 1.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7993 -1.9352 -2.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3555 -4.4256 1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1274 4.9305 -0.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2670 4.6551 -0.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5887 -5.9902 0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8317 -5.0738 1.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8364 -6.0631 0.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3221 -5.4523 -2.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5525 -5.3496 -2.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5102 -4.0057 -2.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5490 0.8736 1.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1387 3.8400 -1.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5362 -0.2196 2.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3880 2.5777 -0.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9892 -0.4350 2.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4130 0.9693 0.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 20 1 0 0 0 0 4 12 2 0 0 0 0 4 16 1 0 0 0 0 5 30 2 0 0 0 0 5 32 1 0 0 0 0 6 29 3 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 16 2 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 17 2 0 0 0 0 10 18 1 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 29 1 0 0 0 0 14 21 2 0 0 0 0 14 22 1 0 0 0 0 15 19 2 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 21 1 0 0 0 0 17 39 1 0 0 0 0 18 22 2 0 0 0 0 18 40 1 0 0 0 0 19 24 1 0 0 0 0 19 27 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 24 2 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 28 54 1 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 32 34 2 0 0 0 0 33 35 1 0 0 0 0 33 56 1 0 0 0 0 34 36 1 0 0 0 0 34 57 1 0 0 0 0 35 36 2 0 0 0 0 35 58 1 0 0 0 0 36 59 1 0 0 0 0 M END > 11977753 > 0.8 > 1 8 5 4 16 11 20 14 18 6 10 13 3 15 2 7 9 21 19 17 12 > 44 1 -0.57 10 0.12 11 0.69 12 0.31 13 0.34 14 -0.14 15 -0.15 16 0.16 17 -0.15 18 -0.15 2 -0.29 20 0.3 21 -0.15 22 -0.15 23 -0.15 24 -0.15 28 -0.15 29 0.36 3 -0.48 30 0.16 32 0.31 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.62 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.56 7 0.12 8 0.12 > 3 > 11 1 1 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 13 25 26 hydrophobe 5 2 3 7 8 11 rings 6 10 14 17 18 21 22 rings 6 31 32 33 34 35 36 rings 6 4 7 8 9 12 16 rings 6 5 27 28 30 31 32 rings 6 9 12 15 19 23 24 rings > 36 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00B6C41900000001 > 155.2522 > 55.979 > 10190206 1 17253164523743203516 10653451 467 17768519496647667314 10675989 125 17113252802588967989 10838868 158 17182514896877408554 10864689 126 18122633751268056612 1100329 8 18411134757925926396 11227688 84 17404294101707776670 11297010 23 18044358462917356645 11513181 2 18059864995040220439 12156800 1 17908457931473421781 12202916 173 16533381893639254583 12440605 4 17976835494843493528 12788726 201 17402897111954956352 13402501 40 18188495679093956921 1361 2 18338795594785939321 14028597 1 17320387479364373264 140371 6 17615400794392832792 14117953 113 18267868285441923629 14866123 147 18410567401600102362 15264996 74 18058722658192957455 15297060 5 17917994970721072682 15320467 1 18409728422382215247 15351339 4 17327437629194079131 15483637 11 18192995048199353683 15927050 60 18266466601638541924 16112460 7 18342741806194467611 16728300 4 17390489815210530010 17138139 8 17701227426548141429 20028762 73 18200306602713086231 20764821 26 18409161134717417333 21133410 38 18059867147662652207 21133410 90 17346316076486273985 21197605 99 18336837484556425563 21583282 1 17677631906705339196 22113638 7 18409449171961141657 22223350 30 18128527344384268752 23536364 44 15020241280460354173 23559900 14 17472411054661461693 255183 313 17910923917560421082 338550 245 18262805184371983540 3388396 114 17261027148240014501 394071 54 18124894365257005873 4403749 210 18335688409080510352 4461854 278 18341625776260147627 45266715 3 14297347839819501950 463206 1 18339364179346485065 5309563 4 17977951181249247893 653340 110 17909823580818733144 86090 222 18128550262028871678 9896288 288 17622722017331707144 > 710.09 11.93 7.36 1.23 0.73 7 -0.04 -6.04 4.65 3.19 -2.66 0.92 0.63 -1.69 > 1608.901 > 369.6 > 2 5 10 $$$$