74866 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 4 4 5 5 6 6 7 7 8 9 9 10 11 11 11 8 11 5 20 21 4 5 12 13 6 7 14 15 8 16 9 17 10 10 18 19 22 23 24 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 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 2.4903 -4.3726 -2.195 -0.7817 -2.9853 0.2053 -0.4466 1.5271 0.8753 1.8621 3.8211 -2.2149 -2.6839 -2.523 -2.9717 -0.0494 -1.2065 1.135 2.868 -4.8118 -4.3986 4.205 3.896 4.4554 -1.3429 -0.7928 -0.1011 0.2631 -0.4639 -0.7225 1.5898 -0.3815 1.9309 0.9451 -0.9244 -0.9404 0.733 -1.3193 0.3704 -1.7588 2.3668 2.9642 1.2794 -0.0038 -1.5654 -0.2318 -0.5154 -1.8163 0.0435 -0.2903 0.6652 0.359 -0.6002 0.3439 0.0881 0.0577 -0.1979 -0.2132 -0.2559 1.3731 1.1863 -1.106 -1.3109 0.5525 0.095 -0.4092 -0.443 0.1829 0.3744 0.5008 -1.2692 -0.2237 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001247200000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 28.7965 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11206711 2 18115030688612911820 11806522 49 18412824715803161794 12032990 46 18410016524187586554 14128692 85 18342459235568618648 14251717 144 18411135874443220158 14993402 34 18341618122248332102 15477762 27 18411417349377882279 16945 1 18264782115021575128 18186145 218 17822001030653695751 20201158 50 18260550017324939763 20645477 70 18410852205165846655 20653085 51 13118584929831251470 20671657 53 18409450262840559020 20711985 344 17751071423181014125 20871998 184 17986670372686764548 20871998 22 18200602384410365510 21293036 1 18040718064956408774 21501925 9 18411974771813680952 221490 88 18118972635573147779 23402539 116 18337668603725431342 23402655 69 18408878564772082925 23552423 10 18115035108339948424 2748010 2 17615705358686647168 7364860 26 18200029680739332080 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 215.52 5.82 1.62 0.72 2.74 0.71 -0.01 -3.24 1.05 -0.74 0.08 0.2 -0.01 -0.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 435.697 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 126.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 8 11 9 5 3 10 7 6 1 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.36 10 -0.15 11 0.28 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.99 20 0.36 21 0.36 3 0.14 4 -0.14 5 0.27 6 -0.15 7 -0.15 8 0.08 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 2 cation 1 2 donor 6 4 6 7 8 9 10 rings 11 0 0 0 0 0 0 0 1 1