1001384 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 16 8 8 8 8 8 8 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 2 2 3 3 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 15 18 18 18 20 21 22 22 23 23 23 24 24 25 26 26 26 27 27 27 14 16 9 17 19 23 17 21 24 19 20 16 20 40 10 11 12 28 29 30 31 32 33 34 35 36 14 15 18 17 16 19 37 38 39 21 22 25 41 26 42 43 25 27 44 45 46 47 48 49 50 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 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 -1.1411 -3.9724 2.0125 -4.494 4.0107 0.3449 0.9283 1.4293 -5.3504 -5.8061 -6.1538 -5.4688 -1.6566 -2.2362 -0.237 0.1779 -3.6648 -2.3864 0.6891 1.7573 3.1974 3.8318 2.987 5.2593 5.2031 4.3702 6.3688 -5.9968 -6.7499 -5.0633 -5.6614 -7.1543 -6.316 -5.0966 -4.8552 -6.5036 -2.0269 -2.2496 -3.4599 2.2024 3.3999 2.825 2.8858 6.0436 5.1419 4.4782 4.536 6.2644 7.3325 6.3878 -0.8075 -1.0502 2.3089 0.9194 -0.8991 3.8818 -2.5519 -0.2753 -1.424 -1.4766 -0.3882 -2.8008 1.7062 0.4855 1.5912 0.2791 0.1666 2.9982 2.6922 -1.6483 -1.9515 -3.1338 3.354 -1.4325 -2.8036 2.7389 -0.4788 -0.5006 -2.0285 -1.985 -0.1484 -0.7742 0.5564 -2.7768 -3.5359 -3.1582 3.6171 3.5508 2.8844 0.3809 -4.1196 3.9207 4.0233 -3.4827 3.5106 2.0557 2.1496 0.0998 -0.9967 0.217 -0.2131 0.3071 0.0753 -0.7437 0.0432 0.1097 -0.2432 -0.0938 0.2751 -1.1825 1.0601 0.9251 -0.0852 -0.1759 -0.0432 -0.105 -0.2434 -0.0353 0.0525 -0.1621 -0.0823 -0.1166 0.169 0.0939 -0.0006 0.1805 0.2345 -1.6359 -1.2676 -1.8082 2.0098 1.2893 0.5352 1.9558 0.3917 0.9389 0.7936 -0.9707 0.1313 -0.0222 -0.2115 1.0924 -0.6923 0.0126 0.2476 1.0289 -0.7273 1.1573 0.2675 -0.6099 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000F47A800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 62.7691 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.597 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18410575067985207633 10411042 1 18410856525296024919 10838868 158 17101728752335709491 1100329 8 18339078301896563606 11045515 52 18042970878430186852 11963148 33 18047465909381958994 12107183 9 18270413677042073593 12166972 35 17894920577420636758 12293681 25 17751096901343272227 12516196 113 18410856538329035643 13140716 1 18269841921514664529 13533116 47 18343302612711691296 13740256 8 18408606955003142771 138480 1 18411417298408311612 14028597 1 17559973167343104728 14415360 78 17685200678653569109 14784336 7 17772748509992639249 14787075 74 18187653470709645746 14790565 3 17545044165711756109 15042514 8 18123192307696689503 15510800 12 17315646359835959819 15927050 60 17981607388371914126 16110190 28 18343868835836542727 19591789 44 18411417302244024780 19611394 137 18334867138588136154 20028762 73 17478894239265467847 20567600 70 18335422387005565523 20721686 56 18336547217881704762 20771845 171 17679027238062425645 21033648 29 17487874744934344154 21049683 271 18261966240173633908 21267235 1 18411987923325638854 221490 88 18409166610563426949 2260408 40 17345216461679789011 23559900 14 18409719652328217105 314194 84 18413107277454584439 329604 57 18334862696995358982 335352 9 18338233753240289181 3421961 26 18411702114273025033 350125 39 18411702079976875844 484989 97 18261968452393105290 5104073 3 18126560129314619466 59755656 215 18265616665690018516 6669772 16 18124315167141798500 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 519.3 14.58 4.62 0.77 4.88 2.54 0 -11.04 -1.44 -3.85 -0.25 0.86 -0.19 0.69 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1088.461 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 297.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 31 21 33 18 16 38 6 39 32 25 29 19 15 34 28 37 23 14 5 22 4 12 17 7 36 20 8 24 13 10 27 11 30 2 26 3 35 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.08 13 -0.18 14 -0.05 15 -0.09 16 0.1 17 0.81 18 0.18 19 0.81 2 -0.43 20 0.71 21 0.05 22 -0.15 23 0.28 24 -0.04 25 -0.15 27 0.18 3 -0.43 4 -0.57 40 0.37 41 0.15 44 0.15 5 -0.28 6 -0.57 7 -0.57 8 -0.49 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 4 9 10 11 12 hydrophobe 5 1 13 14 15 16 rings 5 5 21 22 24 25 rings 27 0 0 0 0 0 0 0 1 5