2136877 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 8 8 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 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 2 3 3 3 4 4 5 6 6 7 7 8 8 8 10 11 11 11 12 13 13 14 14 15 15 16 16 17 19 19 20 20 21 21 22 22 23 23 24 24 25 26 26 26 27 27 28 28 29 29 29 30 31 31 31 32 32 32 17 31 18 32 6 10 11 5 9 12 7 13 9 14 9 10 12 33 16 34 35 15 17 36 18 37 19 20 23 24 18 21 38 25 39 22 26 25 29 27 40 28 41 42 43 44 45 30 46 30 47 48 49 50 51 52 53 54 55 56 57 1 1 1 1 1 1 1 1 2 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 2 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 5.4355 4.8322 0.686 -0.3912 -1.8412 1.7637 1.4929 -0.9624 0.0956 -0.6227 0.9944 -2.1625 3.1146 2.5105 -3.5328 1.151 4.1377 3.8368 -3.8117 -4.5848 -5.1187 -6.1586 0.2286 2.2164 -5.8917 -5.3805 0.3738 2.3616 -7.5658 1.4403 6.0813 5.2718 -1.3612 0.1587 1.8445 3.4181 2.281 -3.028 -4.398 -0.6315 2.9399 -6.6899 -4.4588 -5.8239 -6.0511 -0.3469 3.1919 -7.8998 -7.6527 -8.2589 1.5526 6.1097 5.5695 7.108 6.0711 5.6665 4.451 0.447 2.8665 -0.5758 2.9719 2.8531 0.2668 1.5109 0.9593 1.8789 -0.1804 -1.8436 1.6876 -0.0603 2.3806 1.2042 -2.9393 0.8071 2.0221 -0.1685 2.1082 -0.629 0.2794 -3.0529 -3.8243 1.6478 -2.0987 -4.0692 -4.8405 -0.1898 -4.9629 -0.2889 3.8327 -0.8772 -2.1322 -1.7734 -0.9948 3.329 -0.8907 3.1786 -2.4036 -3.7396 2.3689 -2.6724 -2.4405 -2.3452 -4.1691 -5.5367 -0.7446 -0.8274 0.6479 -5.7551 0.2931 -1.2416 -0.4951 4.4236 3.3404 4.5042 0.5632 -0.6509 0.938 -0.8198 -0.8092 0.5484 -0.0778 0.0946 -0.2994 0.6915 1.5939 -0.2969 0.7505 -0.4787 -0.1294 0.5762 0.3496 -0.2619 -0.1667 0.0707 -0.0068 0.1919 -0.456 0.6802 0.2305 -0.0516 -1.4002 -0.2642 0.3662 -1.3044 -0.4731 0.3018 1.067 2.2482 2.2815 1.2115 -0.9569 -0.372 0.1086 -0.5584 1.4861 0.3856 -0.1995 0.8892 -0.8811 -2.2067 -0.1896 -0.5165 1.2519 0.5017 -2.0388 -1.3996 -0.6432 -0.1584 -0.1535 1.1962 0.5734 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00209B2D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 146.5234 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 52.09 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18192993708782026097 10906281 52 18041295317451924657 11014199 57 17692532213211307664 11135926 11 18410566289245322885 11136131 41 18262224599700050922 11181472 205 18269556036740898305 11421498 54 17988928825389389817 11445158 3 17678458786836160397 11488393 25 18267034864012853994 11513181 2 18273211981132166119 11719270 70 18411131442089620875 11963148 33 18334287682859339155 12236239 1 18341614845526388849 12788726 201 17833537278404047546 13590594 115 17183909610107481346 1361 2 18408887373164541640 13692114 37 18268135634192459819 14028597 1 17632305527301776577 14040221 310 17266940283932488772 14790565 3 18338797939115610656 14863182 85 18335707126030352862 15274700 242 18119786222917110794 15927050 60 18341895255098081022 16728300 4 17535159209129341802 17909252 39 18124882261295470610 18681886 176 18336823190900450880 1979834 28 18269824355145448915 20028762 73 18411981373257581558 20771845 140 18201429281579111995 21197605 99 18334581291049556627 21267235 1 18333455352688435489 21344244 181 18200891642326694342 21344244 246 18197506134551489446 21521721 280 18340773757395397857 23559900 14 18049432652674468785 25019877 29 18337392746471161612 38695281 34 18412262865145512663 4017518 198 18342187700175204590 4280585 95 17616244784993840938 4461854 278 18123487222196879843 46194498 28 18194399983610444271 5265222 85 18266468783486884868 59755656 215 18261678086163756507 6669772 16 18342182185062416198 9658208 31 18127406980980492104 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 631.86 14.05 6.07 0.99 16.37 7.29 0.02 -7.24 0.79 -7.21 -1.89 -0.42 0.59 0.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1400.733 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 341.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 18 10 31 34 6 2 32 24 26 15 8 33 16 14 17 25 28 35 23 36 3 21 29 22 20 4 27 9 30 19 7 13 12 5 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.36 10 -0.05 11 0.51 12 0.35 13 -0.15 14 -0.15 15 0.09 16 -0.14 17 0.08 18 0.08 19 -0.15 2 -0.36 20 -0.15 21 -0.14 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 0.14 27 -0.15 28 -0.15 29 0.14 3 -0.57 30 -0.15 31 0.28 32 0.28 33 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.45 40 0.15 41 0.15 42 0.15 46 0.15 47 0.15 5 -0.45 51 0.15 6 0.1 7 0.09 8 0.03 9 0.35 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 acceptor 1 5 acceptor 5 4 5 8 9 12 rings 6 15 19 20 21 22 25 rings 6 16 23 24 27 28 30 rings 6 3 6 7 8 9 10 rings 6 6 7 13 14 17 18 rings 32 0 0 0 0 0 0 0 1 1