7150 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 10 10 10 9 10 9 4 5 9 6 11 7 12 8 13 8 14 15 16 17 18 1 1 2 2 1 1 1 1 2 1 2 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 2.0538 1.8766 -0.084 -0.968 -0.5766 -2.3444 -1.9532 -2.837 1.3509 3.4819 -0.6053 0.0733 -3.0329 -2.3376 -3.9087 3.8225 3.8236 3.8947 -0.7845 1.5107 0.1539 1.233 -1.1512 1.0072 -1.377 -0.2978 0.3895 -0.6837 2.2575 -2.0217 1.8472 -2.3929 -0.4737 -0.1632 -0.1638 -1.6958 0.0002 -0.0008 -0.0002 0.0004 -0.0005 0.0007 -0.0004 0.0002 -0.0007 0.001 0.0007 -0.0011 0.0011 -0.0007 0.0003 0.9009 -0.8989 0.0016 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001BEE00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 27.7518 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12032990 46 18336270136667424915 13024252 1 15430040937578395377 14325111 11 18410575088963522337 16945 1 18410855413078778311 19973954 147 18410857702127775889 20201158 50 18343302535265019326 20871998 184 18202004377747610103 21040471 1 18410855421853400677 23402539 116 17988069016329306773 23463225 33 18191302680966894962 23552423 10 18188490288688018710 2748010 2 18338232786007113661 369184 2 18343020021090533905 5084963 1 18343017783291299009 7364860 26 18270400628404101776 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 194.06 4.63 1.5 0.6 2.55 0.09 0 -0.68 0 -0.25 0 -0.04 -0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 401.587 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 111.8 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 15 1 -0.43 10 0.28 11 0.15 12 0.15 13 0.15 14 0.15 15 0.15 2 -0.57 3 0.09 4 -0.15 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 0.63 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 2 1 2 acceptor 6 3 4 5 6 7 8 rings 10 0 0 0 0 0 0 0 1 1