1502041 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 17 8 7 15 16 5 6 7 9 6 8 10 11 12 13 14 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 5 6 7 9 1 1 5 4 8 6 10 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 -1.2437 -1.9218 2.3783 0.97 -0.4782 0.0619 1.5242 -1.2906 1.6739 -0.7625 0.1224 -0.1622 0.7634 2.1293 3.1394 1.8573 -1.7779 1.5113 0.1217 1.1717 -0.7667 -0.6849 -1.8535 0.1789 0.3215 -1.017 -0.8726 -2.807 -1.9393 0.6644 -0.4148 0.7292 1.7271 2.1971 0.6612 -1.0137 -0.0634 0.3937 0.7157 -0.0553 -0.6519 0.0136 1.1779 1.7463 0.4565 -1.1118 -1.2684 -1.3476 0.4496 0.6137 0.2067 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0016EB5900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 15.471 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.427 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 137420 1 16542650200909168762 18185500 45 17836923404264405817 20096714 4 18264215720424968770 21040471 1 18334866021357769302 23552449 1 17908427201182676468 24536 1 18192147092779672291 29004967 10 17324095736383523259 5084963 1 17676783014660532238 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 147.92 2.42 1.59 0.88 0.64 0.29 0.06 -1.17 0.38 0.11 -0.16 -0.2 -0.03 -0.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 289.659 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 90.1 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 1 6 5 3 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.65 10 0.1 11 0.1 12 0.1 15 0.36 16 0.36 17 0.5 2 -0.57 3 -0.99 4 -0.19 5 -0.1 6 -0.2 7 0.37 8 0.72 9 0.1 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 3 1 2 8 anion 8 2 2 0 0 0 0 0 1 1