31236 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 3 4 5 20 5 11 12 6 7 13 14 8 15 9 16 10 17 10 18 19 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 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 1.0591 3.8513 1.8807 -0.2875 3.2144 -0.8516 -1.1034 -2.2316 -2.4835 -3.0476 1.4313 2.0307 3.8706 3.0738 -0.256 -0.6697 -2.6722 -3.1188 -4.1223 3.9963 -0.3353 -0.4617 0.7397 -0.1801 0.1833 1.0939 -1.295 1.253 -1.1359 0.1381 1.2664 1.4353 0.9738 -0.5669 1.9847 -2.2899 2.2441 -2.004 0.2619 0.2078 0.2678 0.451 -0.185 0.1447 -0.6452 0.2106 -0.0471 0.0844 -0.1734 -0.1077 -1.036 0.6485 -1.0208 -1.4292 0.3863 -0.0993 0.1419 -0.3225 -0.2045 1.1411 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00007A0400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 28.9906 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.301 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 13614522952253285856 12716758 59 18412821417088969611 12897270 3 18412545435301544893 12932764 1 18409452505056229976 13024252 1 16225767428390659465 14144814 61 18335421257655370194 14325111 11 18410013238790669732 20201158 50 17989210338946595190 20279233 1 17418376887402023142 20645464 45 17704070698507134203 20871998 184 18130513049467481343 23402539 116 18201428169472472853 23552423 10 18117559745597690709 3248919 1 17418104221250346448 369184 2 18410857689379783697 6333449 129 18272087197367264477 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 194.06 5.64 1.3 0.68 4.74 0 -0.03 -0.29 -0.27 -0.78 0.01 0.16 0 -0.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 392.261 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 113.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 7 3 6 8 2 4 5 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 16 1 -0.36 10 -0.15 15 0.15 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.68 20 0.4 3 0.28 4 0.08 5 0.28 6 -0.15 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 4 1 1 acceptor 1 2 acceptor 1 2 donor 6 4 6 7 8 9 10 rings 10 0 0 0 0 0 0 0 1 1