5375921 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 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 7 7 7 7 8 8 8 9 9 9 9 10 10 11 11 13 14 14 15 15 16 11 12 12 14 15 16 8 10 11 17 13 14 15 10 12 13 18 19 20 12 21 16 22 23 24 25 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 7 8 10 11 17 3 1 9 10 12 13 18 3 1 11 1 7 12 21 3 1 13 8 9 16 6 26 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 -2.8468 -3.4944 -1.7336 1.6127 2.0453 2.9466 -0.3072 1.0053 -0.7348 -0.6509 -1.5263 -1.8438 0.6429 1.206 2.2738 1.4051 -0.1777 -0.9401 -1.6294 -0.0683 -1.3312 0.3821 2.0697 2.4818 3.1826 1.1085 -1.9908 0.8648 1.8021 -2.401 -0.7662 2.0029 -1.1322 -0.4466 1.0248 -0.2747 -0.8302 0.6702 1.0046 -0.7021 -0.9086 2.0831 -2.1959 1.9154 -0.5677 -0.1543 -0.9905 -0.4132 -0.1581 -1.9707 -0.37 3.0936 0.1554 -0.4911 1.5723 1.8566 -2.3974 0.7443 -0.43 0.0828 -0.8527 -1.662 0.4962 0.1769 -0.2044 1.5903 -0.6486 0.0115 -0.6524 -1.4529 -2.0656 -2.5596 1.5539 2.2428 1.9766 -0.5058 -0.3796 -0.2349 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005207B100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 88.0284 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 5.074 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10863032 1 18340201985425636633 10948715 1 18339352093018266369 11578080 2 17532915139718725508 11680611 10 18410013195925438651 12423570 1 9451327666634674366 12507560 14 17904179465694960219 13024252 1 11247634808621421314 14648413 74 18059871523041856036 14787075 74 17691404530861356097 14817 1 12809287151024849692 15219456 202 18200602504663960653 15557651 10 17827955890433867213 16945 1 18127432080172744375 18186145 218 18339359661515591589 21524375 3 18124866013439529352 22344851 341 18336260249124844769 22802520 49 17773899565185109677 23419403 2 16248634185971375612 2748010 2 18341061808087786021 3286 77 17898272932364960325 5084963 1 18116174305259759365 528886 8 17769679515098365598 68250623 7 18127722445716044052 7364860 26 18335126566953799490 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 340.49 4.2 2.47 1.87 1.65 0.03 0.29 0.46 -0.02 -0.57 -1.08 -0.99 -0.63 -0.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 665.339 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 201.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.07.16 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.29 11 0.29 12 0.58 13 -0.28 14 0.29 15 0.29 16 -0.01 2 -0.29 26 0.15 3 -0.29 4 -0.29 5 -0.29 6 -0.14 8 0.14 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 1 7 7 8 9 10 11 12 13 rings 16 3 0 3 1 1 0 0 1 1