8033 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 19 20 21 22 23 24 25 26 27 28 -0.4589 0.4631 -1.7611 1.7597 -1.9071 -2.7785 -1.913 1.9079 2.774 1.9137 -1.659 -2.9309 -1.2405 -2.645 -2.6413 -3.8072 -1.2429 -2.9363 -1.6726 1.6577 2.9331 1.2447 2.6391 2.6354 3.8036 1.247 2.9383 1.6711 0.0004 -0.0004 0 0.0001 -1.2552 -0.007 1.2617 -1.2538 -0.0087 1.263 -2.1529 -1.3597 -1.2483 0.868 -0.887 -0.0076 1.2667 1.3627 2.1558 -2.1525 -1.3579 -1.2455 0.8653 -0.8897 -0.0088 1.2693 1.3649 2.1563 0.5664 -0.5603 -0.0199 0.0193 -0.879 1.1189 -0.8684 0.8799 -1.1222 0.8654 -0.301 -1.2545 -1.7484 1.7654 1.7578 0.7441 -1.7351 -1.2462 -0.2817 0.3043 1.2519 1.7518 -1.7697 -1.7595 -0.7501 1.7346 1.2396 0.2783 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001F6100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 23.5429 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.149 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 17676775369871940201 12897270 3 18262511606198206943 12932741 1 18131625703409982468 12932764 1 18410572885639823367 14390081 3 18333725827583747692 15310529 11 18041005011600057215 15775835 57 18410857663446501575 20082192 1 17988914591614114158 207724 885 17488201330142123818 23235687 12 18131346435988355057 23552423 10 18271240637585165847 24536 1 17203601601319672177 29004967 10 17676488354076077280 369184 2 18411408519125308873 5084963 1 18341894142473911532 8030462 33 18113328704600127767 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 194.06 4.47 1.27 1.24 0.01 0.01 0 0 0 0 0 0 -0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 357.731 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 127 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 4 1 -0.28 2 -0.28 3 0.28 4 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 4 3 5 6 7 hydrophobe 4 4 8 9 10 hydrophobe 10 0 0 0 0 0 0 0 1 1