444205 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 8 8 8 8 8 7 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 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 14 10 11 7 24 9 25 12 26 13 8 13 23 8 9 15 11 16 10 17 12 18 19 20 21 22 14 27 28 29 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 7 2 9 8 15 2 1 8 6 11 7 16 2 1 9 3 7 10 17 1 1 10 1 9 12 18 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 1.222 -0.497 2.2672 3.9032 -3.2713 -2.1048 0.0493 -0.7907 1.4969 2.0665 -0.0863 3.4578 -3.2356 -4.4773 0.0194 -0.9161 1.5276 2.1354 -0.6427 -0.021 3.4449 4.1799 -2.1897 0.0671 3.1305 3.2568 -5.3169 -4.7112 -4.3253 -1.3505 2.3728 2.1533 -1.7956 -1.1055 0.1102 1.2509 0.0063 1.0629 -0.2685 -1.252 -0.5498 -0.4577 -0.1767 1.492 -0.0668 1.1065 -0.2705 -2.1451 -1.2775 -0.6158 0.2146 0.5805 3.1401 2.1356 -2.4703 -0.7468 0.8904 -0.4705 0.1578 0.4909 -0.2403 -0.1909 1.1148 -0.4919 -0.2046 0.0958 0.2591 -0.2459 -0.3992 0.3135 0.072 -0.7311 -1.2749 1.1846 1.3555 -1.3423 -0.0938 -1.4943 1.4064 0.0144 -1.3886 0.2936 0.2053 0.0787 -0.3243 -0.6829 -1.7737 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006C72D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 29.466 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.761 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10130415 120 18410008840670279817 10219947 1 18272089413480828903 10980938 120 18268148840952741172 11471102 20 18410006654368337357 11543360 7 15936705825437790062 12032990 46 18410015420465471886 124424 183 18260827090434815079 13380535 21 18120382217905873542 13571099 22 18409164441583817517 14251717 144 18341606053511497623 14252887 29 18130794438402440430 14325111 11 18337109089682283413 15219456 202 18187365493030765907 16945 1 18413111649625413422 18175812 5 18113898294974012887 18186145 218 17675919906881015125 200 152 18131342017210838687 20201158 50 18334293150156774211 20645477 70 18410287038724327639 20871998 184 17986949648808992236 20871998 22 18129108831252846358 21501925 9 18412537713161369272 221490 88 18192433193621231587 23402539 116 18271515399760446006 23463225 33 18412545426753808284 2748010 2 18194969771146090894 63268167 104 18270120252738208209 7364860 26 18342455997807115512 77492 1 17489313031198263659 8809292 202 18114186345556346187 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 253.79 6.77 1.93 0.76 3.44 0.87 -0.05 -2.69 0.32 -1.33 -0.1 0.4 -0.07 0.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 502.584 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 149.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 13 11 17 15 2 6 14 9 16 7 3 12 8 5 10 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.56 10 0.28 11 0.28 12 0.28 13 0.57 14 0.06 2 -0.68 23 0.37 24 0.4 25 0.4 26 0.4 3 -0.68 4 -0.68 5 -0.57 6 -0.73 7 0.28 8 0.3 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 donor 6 1 7 8 9 10 11 rings 14 4 4 0 0 0 0 0 1 2