77 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 6 22 11 23 11 12 24 12 7 8 11 9 10 13 12 14 15 16 17 18 19 20 21 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 1 7 8 11 3 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 -0.3136 -1.7371 -2.4391 3.124 2.5072 -0.3307 -0.3813 0.8947 -0.4515 -1.4965 -1.6121 2.236 0.5509 0.9219 0.8235 -0.2728 -1.4357 0.3103 -2.486 -1.441 -1.4169 -0.202 -2.5581 3.9884 0.3236 0.9474 1.377 0.4297 -0.264 0.1774 -1.3491 0.9192 -1.6514 -2.1097 0.8935 0.3063 -1.7922 1.9526 0.9758 -2.7199 -1.4297 -1.1105 -1.7563 -3.1814 -1.9948 1.267 1.4092 0.0194 1.7069 -1.5001 0.6118 -0.964 1.1048 0.278 -0.0217 -0.2967 -1.5275 0.7012 -0.1506 0.0578 0.3513 0.0719 -1.3891 -1.6974 -1.9498 -2.0948 0.3935 0.4807 1.7868 1.9155 -1.7738 -0.748 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000004D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 18.9556 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.803 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10702982 57 17897418671527099611 12423570 1 8952261903077854187 12716758 59 17275094012073990964 13024252 1 15574992918010844821 137420 1 15690741616966037979 15310529 11 17240485797211136608 16945 1 18408324406062698409 20653085 51 16487259850244124617 20871998 184 18199762499075984054 21040471 1 18340485569336726104 23235685 24 18270689670648769416 369184 2 17385438834532419600 5084963 1 18264467543089879669 68250623 7 17826250758695319473 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 217.61 3.33 1.79 1.38 2.6 0.69 0.1 -0.66 0.08 -1.36 0.1 -0.15 0.15 0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 423.295 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 131.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 6 33 20 25 31 30 17 23 39 16 12 42 38 41 3 24 40 22 7 34 11 43 35 36 18 26 9 28 32 29 14 21 10 2 5 15 4 13 27 19 37 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 1 -0.68 11 0.66 12 0.66 2 -0.65 22 0.4 23 0.5 24 0.5 3 -0.57 4 -0.65 5 -0.57 6 0.34 8 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 2 3 11 anion 3 4 5 12 anion 3 7 9 10 hydrophobe 12 1 0 1 0 0 0 0 1 1