9275 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 15 8 8 8 8 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 6 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 2 3 4 5 12 13 56 8 10 12 22 9 11 13 23 14 24 25 15 26 27 18 28 29 19 30 31 32 33 34 35 16 36 37 17 38 39 20 40 41 21 42 43 44 45 46 47 48 49 50 51 52 53 54 55 1 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 8 10 12 22 3 1 7 9 11 13 23 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 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 3.1826 2.1965 2.2586 3.4256 4.446 -0.2138 1.2089 -1.5353 -0.2466 -0.1615 1.3853 0.9683 2.1204 -2.7713 -1.2177 -4.0783 -2.6615 -0.3188 0.9596 -5.3118 -3.6353 -0.1188 1.5142 -1.6587 -1.4811 -0.2791 -0.5994 0.7947 -0.93 0.8416 2.4433 0.9973 0.8694 3.1175 1.7251 -2.8515 -2.6592 -1.21 -0.883 -4.0327 -4.1854 -2.7009 -2.9933 0.4739 -1.2856 -0.2639 1.5086 -0.1113 1.1625 -5.4109 -5.2561 -6.214 -3.6517 -3.3556 -4.6482 4.1106 0.808 1.9494 -0.5156 1.2398 0.6116 1.9835 -2.5507 2.0749 -2.0575 2.8915 -3.7205 2.2292 -1.358 1.6996 -3.1425 1.81 -2.6474 4.3806 -3.4231 1.4635 -3.7264 0.9556 -2.9265 3.0835 1.3967 -1.2318 -1.6443 2.7361 2.5806 -4.6015 -4.0121 3.2651 1.5954 -1.7188 -0.7739 2.3547 0.6753 -3.9848 -3.5287 1.1446 2.8311 -1.8149 -2.252 4.7586 4.6059 4.9383 -2.5716 -3.2104 -4.2904 2.1346 0.4354 1.5569 -4.5575 -4.1206 -3.3183 0.7696 0.6154 0.0324 0.7475 2.1563 -0.1726 -0.2614 -0.0518 0.5306 0.091 -1.5107 -1.0459 0.6904 -0.3839 -0.2933 0.5677 0.4967 0.6896 -1.2354 -2.4771 -0.323 1.1377 -0.6354 0.9351 0.9427 1.3922 0.8132 -0.8616 -2.026 -2.2273 -0.6875 -1.0559 1.0411 1.5789 -0.6587 -1.2219 -1.1673 -0.6694 -0.1323 1.5381 1.3671 0.8816 1.4023 -0.2779 -0.5841 -0.7767 -2.1763 -2.8895 -2.5406 -3.114 -1.1819 -0.6946 0.2893 0.4255 2.1197 1.2094 2.6776 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000243B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 -0.7657 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.615 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 114674 6 18050844412582273611 12596599 1 16837414489618175147 12788726 201 16605208096368092372 13140716 1 18337379547999847568 13402501 40 18266180534797927051 13533116 47 17841986694651796769 17093844 170 18410290272718578985 19734167 9 18271514385953076985 20621476 7 17977676629802361035 21141583 151 17621327831585948295 21197605 99 18341049718404109687 21285901 2 18043523928769217301 22113638 7 17188414305536749571 23419403 2 17271485436755680462 238918 7 18272366490559072386 3052486 1 18261682574673424404 5282274 181 18337684082792698201 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 412.54 7.04 6.69 1.54 6.51 4.03 -0.47 -0.47 -0.32 0.15 0.15 -0.97 0.16 3.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 744.969 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 265.6 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 27 37 33 32 50 34 56 10 46 15 52 60 48 29 49 54 59 28 12 25 31 41 24 22 62 45 16 35 57 7 18 38 20 39 36 30 53 44 23 58 9 47 51 61 40 11 5 2 19 17 14 21 26 42 6 55 3 43 13 8 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 8 1 1.51 12 0.28 13 0.28 2 -0.55 3 -0.55 4 -0.77 5 -0.7 56 0.5 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 14 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 18 hydrophobe 1 19 hydrophobe 1 20 hydrophobe 1 21 hydrophobe 1 4 acceptor 1 5 acceptor 5 6 8 10 14 16 hydrophobe 5 7 9 11 15 17 hydrophobe 21 2 0 2 0 0 0 0 1 1