11915 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 10 9 11 17 11 5 6 9 7 12 8 13 10 14 10 15 11 16 2 1 1 2 2 1 1 1 1 2 1 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 1.5592 3.3676 1.8663 -0.3139 -0.7594 -1.2294 -2.1205 -2.5905 1.105 -3.036 2.1517 -0.0977 -0.8993 -2.4697 -3.3036 -4.0961 4.0855 -1.6934 -0.0736 1.6263 -0.2603 1.0255 -1.2468 1.3248 -0.9476 -0.5726 0.3382 0.4793 1.8102 -2.2531 2.3219 -1.7157 0.5703 0.5717 0.39 -0.0363 -0.4157 0.0711 0.3776 -0.2949 0.318 -0.3547 0.1336 -0.0482 -0.1404 0.7271 -0.5396 0.5704 -0.6396 -0.0916 -0.2107 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00002E8B00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 30.4577 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12897270 3 18411135874337640685 12932764 1 17313377916136972547 14325111 11 18411419526868207492 15775835 57 18336835207833485045 16945 1 18410009948766469819 19973954 147 18410859828268235349 20871998 184 17916869139934496903 23552423 10 18408882915009691315 2748010 2 15312936781394026231 369184 2 16443340992354760345 5084963 1 18343022202744107264 528886 8 18409443695824968411 63268167 104 18261672562856860968 7364860 26 18200873972609847726 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 208.77 4.58 1.57 0.66 0.98 0.01 0 0.31 -0.29 -0.06 0.02 -0.04 0.01 -0.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 441.266 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 116.1 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.57 10 -0.15 11 0.72 12 0.15 13 0.15 14 0.15 15 0.15 16 0.15 17 0.5 2 -0.65 3 -0.57 4 0.09 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 0.48 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 acceptor 1 3 acceptor 3 2 3 11 anion 6 4 5 6 7 8 10 rings 11 0 0 0 0 0 0 0 1 1