3241703 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 8 8 8 7 7 7 7 7 7 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 1 1 1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 17 17 17 18 18 20 20 20 21 21 21 24 24 24 26 26 26 27 27 27 28 28 28 29 29 29 22 28 22 23 25 11 12 13 16 17 18 14 15 22 16 19 19 25 26 23 25 48 14 30 31 15 32 33 16 34 35 36 37 38 39 20 40 41 19 23 21 42 43 24 44 45 27 46 47 49 50 51 52 53 54 29 55 56 57 58 59 1 1 2 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 -6.0723 -6.2443 4.3819 4.5358 -1.3865 1.8572 -4.1516 1.0222 2.7531 4.4263 -2.1597 -2.2465 -0.2516 -3.3284 -3.4133 0.8654 1.9842 2.6961 2.1622 2.8031 2.9327 -5.5486 3.8836 3.8229 3.9381 2.156 3.9853 -7.5015 -7.9019 -2.5474 -1.5359 -1.6711 -2.6329 0.1263 -0.5481 -2.9588 -3.9219 -4.0782 -3.0483 2.4297 0.9794 2.3507 3.8045 1.9375 3.357 3.3907 4.812 5.2773 2.1199 1.1414 2.7357 3.0168 4.4471 4.6236 -7.8935 -7.9037 -8.9902 -7.491 -7.5009 -0.7084 1.5674 0.0475 -4.3711 0.6583 0.2702 0.5584 -1.4581 -3.0872 -2.163 -0.5781 1.8371 0.7024 -0.6506 1.8159 -0.1868 1.6098 -0.7807 -1.8267 2.5492 3.961 0.5549 -0.8705 4.8401 -3.2928 -4.1741 6.2325 -0.7995 -2.2568 -0.6357 -1.463 2.7549 1.8747 1.7258 0.3999 -0.7275 -1.5472 2.6646 1.9103 1.542 2.0152 2.6057 2.1232 4.4124 3.9033 4.9202 4.3797 -2.3099 -3.8893 -4.3526 -5.0956 6.7338 6.1881 6.8445 -0.2545 -0.3608 -2.3635 -2.7145 -2.819 0.2634 0.398 1.6752 0.3342 -0.3694 0.0136 0.3522 -1.1245 -0.4694 0.9804 -0.5616 -0.5529 -1.2905 0.4221 0.4339 -0.8163 0.5388 0.2452 -0.4632 -0.3504 0.2279 0.3417 1.031 -0.6513 0.2766 -1.2326 -0.0629 0.2499 0.1609 -1.5876 -0.3956 -0.3816 -1.5802 -1.3978 -2.304 1.4519 0.2218 0.2428 1.464 1.5368 0.6997 -1.348 -0.493 0.3198 1.2376 -1.6555 -0.7593 1.5165 -2.2886 -0.8636 -1.1341 0.031 0.9287 -0.7078 -0.6159 1.1699 0.1484 -0.7451 1.0107 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003176E700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 37.4163 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.864 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10693767 8 11530755960962005768 10939801 23 17983018040606268711 12107183 9 17981898449853299473 12166972 35 18272089344661021995 13533116 47 18334861627991327939 13955234 65 18408890658888532184 14211702 104 18261401057512783171 14565420 104 18194401319192604544 14790565 3 18050567640996048828 14955137 171 18410009928146441968 15183329 4 12396291548922904999 15664445 248 18270978847503993476 15927050 60 18052259793844042532 17492 89 18410856512959749209 18785283 64 18409726275094038368 19319366 153 18199467851540688572 20028762 73 18411699842858876431 21049683 271 18334585612139844052 21120745 212 16101086451865531300 21197605 99 18342457058617383527 21344244 78 18201428156160576336 23559900 14 18337106766268753417 23845131 108 18047752895085851992 3411729 13 18338237196902317924 5104073 3 18130515146107367091 6679774 75 18115855465127897016 77188 2 18265897943794520124 9849439 229 17910665798357643600 9896288 288 17615975843073870400 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 543.44 15.83 6.72 1.03 39.19 4.8 0.01 -1.17 -4.05 -16.59 0.9 -0.76 -0.31 -0.76 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1121.754 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 309.1 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 47 75 45 37 44 20 84 23 59 81 31 56 27 8 60 46 65 51 69 34 78 71 64 62 63 14 76 72 13 66 70 68 48 5 41 73 6 57 61 80 52 30 67 79 58 3 77 18 49 55 7 21 36 19 26 11 28 16 40 33 10 83 74 50 9 42 43 15 32 53 35 29 25 39 12 82 38 22 54 24 17 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.43 10 -0.49 11 0.27 12 0.27 13 0.45 14 0.3 15 0.3 16 0.01 17 0.26 18 -0.24 19 0.29 2 -0.57 22 0.78 23 0.71 25 0.69 26 0.3 28 0.28 3 -0.57 4 -0.57 48 0.37 5 -0.81 6 0.05 7 -0.66 8 -0.57 9 -0.42 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 10 donor 1 2 acceptor 1 27 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 cation 3 6 8 16 cation 5 6 8 16 18 19 rings 6 5 7 11 12 14 15 rings 6 9 10 18 19 23 25 rings 29 0 0 0 0 0 0 0 1 3