20400539 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 8 8 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 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 14 14 15 11 34 13 35 4 5 6 7 8 16 17 9 18 19 10 20 21 11 12 22 23 24 25 26 27 28 29 30 14 13 31 15 15 32 33 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 2 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 0.158 3.1123 -1.3166 -1.86 -1.8332 -1.8781 0.234 -1.3813 -3.3472 -1.4186 0.8763 0.9851 2.3785 2.2699 3.0208 -1.6189 -2.9566 -1.4497 -1.4461 -2.9745 -1.6617 -1.7009 -1.8087 -0.2931 -3.8118 -3.8224 -3.5763 -0.3325 -1.8645 -1.733 0.5366 2.7834 4.106 0.7716 2.5097 -2.4794 2.1669 0.0019 -0.635 1.4771 -0.8665 -0.0875 0.0233 1.6713 -0.4566 -1.3237 1.0857 1.0227 -1.3868 -0.2136 -1.7004 -0.614 1.9308 2.0885 -0.8288 -1.9308 1.0668 -0.5017 -0.0162 1.3227 1.1701 2.739 -0.5232 -1.1243 0.5608 2.0703 -2.3431 -0.2689 -3.2327 2.9291 -0.1443 0.1376 -0.0079 -1.3357 0.1246 1.1728 -0.0054 -2.6268 0.1318 2.5693 -0.0749 0.066 0.0677 -0.073 -0.0018 -1.4023 -1.3307 1.047 -0.7 1.1585 1.0497 -2.6922 -3.4879 -2.7269 -0.7938 0.9786 0.2227 2.6786 3.3142 2.817 0.1214 -0.1265 -0.0006 -0.1855 0.1796 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0137499B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 45.8414 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.583 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12423570 1 17247496493797849095 12932764 1 17560518516404118200 13024252 1 13190880065704423533 14817 1 9867295159147865519 15775835 57 18060420226557198808 15852999 172 17314205869720091131 16945 1 18051694347871153993 20511035 2 18187941559508542462 20653085 51 18272371932166214913 21486144 27 18113336392570703005 22344851 262 17912906310611411898 228727 97 17487892517513951422 23419403 2 16884972147391192917 25 1 18118119169441003861 25610 171 15936681571551494997 2748010 2 18336274495784689868 3286 77 17752770126112544851 430814 3 17273725133040522531 5084963 1 17989485242628688994 528886 8 18340197488631748970 63268167 104 18060142024603706032 6992083 37 17057531327320469518 77492 1 17632857516551437503 81228 2 16878801520379357947 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 296.95 4.48 1.99 1.76 1.18 0.08 -0.22 1.99 0.29 0.59 0.16 -1.62 -0.42 0.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 601.922 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 173.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.53 11 0.08 12 -0.15 13 0.08 14 -0.15 15 -0.15 2 -0.53 3 0.14 31 0.15 32 0.15 33 0.15 34 0.45 35 0.45 7 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 donor 1 10 hydrophobe 1 2 donor 1 8 hydrophobe 1 9 hydrophobe 4 3 4 5 6 hydrophobe 6 7 11 12 13 14 15 rings 15 0 0 0 0 0 0 0 1 7