5429 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 11 12 12 12 13 13 13 9 10 7 11 13 8 10 12 9 10 15 8 11 8 9 14 16 17 18 19 20 21 2 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 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 1.0169 -3.2233 2.0485 -1.4263 -1.0941 0.6813 0.7793 -0.0389 0.3079 -2.0066 1.9378 -2.2674 3.2847 2.8008 -1.51 -2.0485 -2.0476 -3.3287 3.3153 3.3154 4.1291 2.5593 0.7239 -0.2897 -0.7738 1.6022 -2.0534 0.211 -0.8897 1.5577 0.5172 -1.657 -1.9623 0.4546 -2.3089 2.5297 -2.5526 -2.5534 -1.7011 1.0747 1.0741 -0.2394 0.0007 0.0003 -0.0002 -0.0001 -0.0002 0.0002 0 0.0003 -0.0005 -0.0004 0 0 -0.0001 0.0001 0.0001 0.895 -0.8943 -0.0007 -0.8993 0.8995 -0.0004 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000153500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 21.7734 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.562 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18410575050308634791 11132069 177 18410849967329317976 11206711 2 18336828713842816991 12382932 28 18411417284837198562 12423570 1 10933641856949270793 12524768 44 18198628735142129103 16945 1 18410855438732615493 193761 8 17978510063425417733 20588541 1 18410294670553846381 21040471 1 16609134911866691874 21501502 16 18265054819764530141 22802520 49 18057906653140570670 2334 1 18050287269250829261 23402655 69 18268977731851385845 23463225 33 18335134263809337906 23552423 10 18263644133418863773 23559900 14 18342748438378613308 241688 4 17906172854131781081 2748010 2 18194116554228058445 5084963 1 17986679383301531922 528886 8 18411414012151188178 53812653 166 18342452664448088544 63268167 104 18411139095663443561 66348 1 18411698755481894930 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 235.87 3.94 2.41 0.57 0.13 0.19 0 -0.13 0 0.01 0 -0.02 -0.02 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 510.074 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 130.9 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 15 1 -0.57 10 0.69 11 0.04 12 0.3 13 0.26 14 0.15 15 0.37 2 -0.57 3 0.05 4 -0.42 5 -0.49 6 -0.57 7 -0.24 8 0.29 9 0.71 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 6 1 1 acceptor 1 2 acceptor 1 5 donor 3 3 6 11 cation 5 3 6 7 8 11 rings 6 4 5 7 8 9 10 rings 13 0 0 0 0 0 0 0 1 3