55287183 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 6 7 9 18 9 5 7 12 6 9 10 8 11 13 14 15 16 17 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 5 4 6 9 10 1 1 6 1 8 5 11 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 2.38 -2.2127 -2.0557 0.5405 -0.111 0.6406 1.9703 0.3938 -1.5458 -0.0862 0.4457 0.404 2.2116 2.5628 0.578 1.0344 -0.6414 -3.1572 0.5035 0.7298 -0.9151 -1.326 -0.2683 1.0415 -1.2369 1.6843 -0.2128 -0.54 1.7706 -1.143 -1.822 -1.6264 0.9994 2.563 2.0323 0.7837 0.3483 0.8202 -0.75 -0.2511 0.524 0.2617 0.0379 -1.1013 0.1103 1.5885 1.0551 -1.2456 0.9309 -0.7951 -1.9359 -1.2402 -1.1834 0.561 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 034B9D8F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 13.2939 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.502 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12423570 1 18264491697975539336 137420 1 14903347538843890642 14128692 85 18201719612646342574 16945 1 18271239546885031818 18185500 45 18343021107506315179 20711978 78 17487608629250962598 21040471 1 18268996569007993064 23552423 10 18411140242356531282 24536 1 18188214332923573209 29004967 10 18040440979430883128 5084963 1 17970901395800996161 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 172.35 2.99 1.57 0.91 0.35 0.22 0.06 -0.34 -0.32 -0.42 0.39 0.15 0.2 -0.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 328.44 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 108.3 Conformer RMSD 7 2012.01.18 0.4 Diverse Conformer ID List 6 2012.01.18 1 6 4 5 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 10 1 -0.46 12 0.36 18 0.5 2 -0.65 3 -0.57 4 -0.9 5 0.33 6 0.23 7 0.5 9 0.66 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 3 2 3 9 anion 5 1 4 5 6 7 rings 9 2 2 0 0 0 0 0 1 1