124218 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 11 11 12 13 13 14 8 8 10 11 7 12 15 9 10 9 12 10 14 8 9 13 16 17 14 18 19 2 1 1 1 1 1 1 1 2 1 2 1 2 1 2 2 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 0.306 -0.916 2.7454 0.2087 2.6717 -2.0604 1.4227 0.2594 1.4031 -0.8775 -2.1461 3.4575 -3.3015 -3.173 3.1297 -2.1433 4.5381 -4.2735 -4.1232 2.5675 0.5561 0.8478 -1.5954 -1.3794 -1.5857 0.5096 1.3407 -0.8629 -0.8704 1.1955 -0.3228 0.5301 -0.9307 1.7835 2.2799 -0.3343 1.0011 -1.4885 -0.0003 0 0 0.0004 -0.0003 -0.0003 0.0004 0.0004 0.0003 0.0003 -0.0003 -0.0005 0.0002 -0.0003 -0.0001 -0.0004 -0.001 0.0002 -0.0007 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001E53A00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 31.0081 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.692 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10130415 120 18334008385039708786 10608611 8 18411414016340965609 10967382 1 18410575110475223623 11132069 177 18411975845428904296 11471102 20 18410288125577549399 12032990 46 18411144618849149598 12382932 28 18340768152304216497 14144814 61 18411138039064565411 14325111 11 18410855455838501729 15196674 1 18410573989467536935 15536298 74 18271526485339860592 16945 1 18194401319070466535 17844478 74 17967541151159998469 193761 8 17834113426169106694 200 152 18060127770134868807 20201158 50 18410854347879565583 21267235 1 18410583876466863307 21501502 16 18265900339948239429 2334 1 18410574015311291170 23402539 116 18271794692687788606 23402655 69 18268977714729636373 23463225 33 18408885109711404430 23552423 10 18191586573840920493 23559900 14 18341892949406770694 2748010 2 18411698785609989142 3071541 158 18260546761724061260 528886 8 18411694366041227291 53812653 166 18271238421635469824 63268167 104 18410859871212633809 7364860 26 18126002904019911520 8809292 202 18260271884065017563 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 257.34 5.17 1.94 0.58 0.09 0.54 0 -0.85 0 -0.14 0 -0.02 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 582.282 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 133 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.57 10 0.72 11 -0.04 12 0.04 13 -0.14 14 0.38 15 0.27 16 0.15 17 0.15 18 0.15 19 0.06 2 -0.23 3 0.03 4 -0.57 5 -0.57 6 -0.66 7 -0.24 8 0.71 9 0.35 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 3 donor 1 6 acceptor 3 3 5 12 cation 5 3 5 7 9 12 rings 6 2 4 7 8 9 10 rings 6 2 6 10 11 13 14 rings 14 0 0 0 0 0 0 0 1 3