76310 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 2 18 19 3 4 11 5 12 13 6 14 15 6 7 8 9 16 10 17 10 20 21 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 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 3.4237 2.0613 1.2545 1.2572 -0.1426 -0.141 -1.3293 -1.3263 -2.5295 -2.5279 2.1049 1.4876 1.4102 1.4141 1.49 -1.3332 -1.3278 3.4109 3.8827 -3.475 -3.4723 -0.0034 0.0027 1.2363 -1.2322 0.7009 -0.6995 1.414 -1.4151 0.7002 -0.7039 0.005 1.5292 2.0857 -2.0813 -1.5253 2.4985 -2.4997 0.0099 -0.8748 1.2355 -1.2413 -0.1448 0.366 -0.0897 -0.0896 -0.0236 -0.0235 -0.0115 -0.0111 0.0138 0.0141 1.4646 -1.1196 0.5821 0.5826 -1.1196 -0.0233 -0.0225 -1.164 0.1182 0.0272 0.0277 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00012A1600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 21.2704 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.381 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18339350959120110913 12897270 3 18410853278290063261 13024252 1 15357696379437355409 14128692 85 18338801237676569068 14325111 11 18411136926805218128 16945 1 18410570686658765851 193761 8 17329709821216469353 20201158 50 18412823577447106231 20871998 184 18201441440652671423 21040471 1 18339079272400319241 23235685 24 18340199709161606321 23402655 69 18124296243864078157 23463225 33 18262795160477340858 23552423 10 18188490301578130398 2748010 2 18050564337543296717 29004967 10 18410577292297433219 369184 2 18408036303861792163 5084963 1 18271807951230628257 528886 8 18411132519952364827 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 200.81 3.95 1.53 0.63 1.39 0 0.01 0 0 -0.37 -0.03 0.01 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 430.955 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 113.8 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.99 10 -0.15 16 0.15 17 0.15 18 0.36 19 0.36 2 0.27 20 0.15 21 0.15 3 0.14 4 0.14 5 -0.14 6 -0.14 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 cation 1 1 donor 5 2 3 4 5 6 rings 6 5 6 7 8 9 10 rings 10 0 0 0 0 0 0 0 1 1