11977753 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 7 7 8 9 9 10 10 12 13 13 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 20 21 22 23 23 24 25 25 25 26 26 26 27 27 28 28 30 31 31 32 33 33 34 34 35 35 36 11 7 10 11 8 11 20 12 16 30 32 29 8 9 16 12 15 17 18 23 14 25 26 29 21 22 19 37 38 21 39 22 40 24 27 41 42 43 44 45 24 46 47 48 49 50 51 52 53 28 30 31 54 55 32 33 34 35 56 36 57 36 58 59 2 1 1 1 1 1 1 2 1 2 1 3 1 2 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 4.5552 2.9362 5.1186 3.9358 -3.8243 -3.8259 3.0294 4.382 2.0793 1.8267 4.24 2.6115 -1.5478 -0.3755 0.6734 4.8073 0.9514 1.5881 -0.1813 6.547 -0.1454 0.4913 1.7335 0.3501 -1.7031 -1.4781 -1.6141 -2.1662 -2.8417 -2.4772 -3.5574 -4.36 -4.1501 -5.7419 -5.5349 -6.3315 0.2598 5.8493 1.1402 2.2292 6.8135 7.0397 6.8765 -0.7993 0.3555 2.1274 -0.267 -2.5887 -1.8317 -0.8364 -2.3221 -0.5525 -1.5102 -1.549 -2.1387 -3.5362 -6.388 -5.9892 -7.413 -2.4504 -0.7956 -0.1982 3.1705 3.0085 -2.8067 0.5989 0.926 1.6142 -1.6311 -1.3021 2.8978 -4.1723 -3.289 1.4833 2.1964 -1.3496 -2.7513 2.5528 -0.2086 -2.1753 -3.5771 3.9438 3.7815 -5.394 -4.7783 2.3812 1.4676 -3.4159 3.121 1.3189 2.1207 0.4023 1.9732 0.275 1.0619 0.5484 2.489 -0.5428 -2.9859 0.5122 0.0568 -1.205 -1.9352 -4.4256 4.9305 4.6551 -5.9902 -5.0738 -6.0631 -5.4523 -5.3496 -4.0057 0.8736 3.84 -0.2196 2.5777 -0.435 0.9693 0.9649 0.343 0.5459 -0.4393 -0.9166 -0.4728 0.0825 0.161 -0.1372 0.0937 0.6805 -0.4321 -0.6655 -0.4016 -0.0239 -0.1104 -0.9626 0.8994 -0.2838 0.7376 -1.2091 0.6527 -0.6979 -0.6377 0.2987 -2.101 -0.1831 0.701 -0.5609 -0.9632 0.7807 -0.0576 1.6655 0.0225 1.7245 0.9021 0.3275 -0.0804 -1.6649 1.7447 1.5159 -0.2021 1.0443 -2.043 1.314 -0.9382 -0.8283 0.0434 1.3401 0.2437 -2.2929 -2.2392 -2.8781 1.3712 -1.7026 2.3133 -0.6115 2.4088 0.9415 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B6C41900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 155.2522 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.979 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 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 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 710.09 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 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1608.901 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 369.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 8 5 4 16 11 20 14 18 6 10 13 3 15 2 7 9 21 19 17 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 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 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 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 0 0 1 1