1222720 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 16 8 8 8 8 7 7 6 6 6 6 6 6 6 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 2 2 3 3 4 5 6 6 6 7 8 8 8 9 9 11 11 11 12 12 13 15 16 17 17 18 18 19 19 21 21 21 22 22 23 23 24 24 25 25 26 27 27 28 28 29 30 30 30 10 16 7 15 20 30 14 20 10 14 31 13 9 12 16 10 20 13 14 15 18 19 17 21 32 22 23 24 33 25 34 35 36 37 27 38 28 39 26 40 26 41 42 29 43 29 44 45 46 47 48 1 1 1 1 1 1 2 2 1 1 1 2 1 1 2 2 1 1 1 2 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 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 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 -0.7725 3.7107 -1.5307 1.8306 -3.6303 0.2799 4.6461 -3.105 -2.1892 -0.8897 2.6586 -4.5285 3.9762 1.5787 2.5129 -2.4632 4.6454 -5.0706 -5.3694 -2.5423 1.4064 5.2585 4.6772 -6.4535 -6.7523 -7.2943 5.9066 5.3256 5.9402 -1.7621 0.1735 -2.8974 -4.4294 -4.9635 1.7913 0.7435 0.8244 5.2405 4.2024 -6.8756 -7.4072 -8.371 6.385 5.3516 6.4448 -0.8811 -2.6312 -1.9067 1.863 -2.916 -2.0668 1.1317 -2.0289 -0.4828 -1.9351 0.9379 -0.1398 0.2261 -0.9988 0.928 -0.7819 -0.0148 -2.3293 2.0864 0.4659 1.2564 0.5902 -1.47 -3.233 1.1552 0.979 1.2472 0.5809 0.9094 2.3644 2.1882 2.8807 -3.3936 -1.4261 3.0519 1.5212 0.3305 -4.1696 -2.7996 -3.4906 0.7663 0.4516 1.5026 0.3176 0.902 2.9039 2.5906 3.8222 -3.708 -3.4069 -4.0793 0.8439 0.2945 -1.061 0.9683 -0.1181 0.3016 -0.0121 0.2744 0.0808 0.3547 0.4108 0.0869 0.067 0.6048 0.5477 0.69 -0.1934 -1.1558 1.1474 -0.3507 0.8912 0.8505 -1.4881 -1.3379 0.9651 -0.2776 0.5983 -1.7401 -0.6969 -1.5462 -0.053 0.9133 -1.9932 2.1223 1.3096 1.6458 0.0024 1.8658 -2.3118 -2.3054 1.7905 -0.4195 1.4105 -2.7484 -0.8932 -2.1119 -2.2105 -0.7064 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0012A84000000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 85.3831 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.598 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17748828539793132753 10835480 77 18186798046431910189 10906281 52 18059868225250504755 12788726 201 17632019637315307569 13150687 139 18202013136076918468 13533116 47 18342174419144268616 13617811 41 18410566297498647609 13911987 19 18342730794420989165 14461889 52 17749679574761998697 14790565 3 18128544764787497201 14840074 17 18202281386396007509 15131766 46 17096943579590640404 15183329 4 17775566433935729893 15840311 113 18261678091107466871 18335252 98 18334020523197549227 19319366 153 18408317766038614370 20157964 124 18260831479791294696 20511986 3 18334847351087558508 21033650 10 15984559822921481907 22149856 69 18263663809192049073 23081809 10 18059573543112560001 23522609 53 17916607357441315881 23559900 14 18059565957799720193 23569914 2 16736596132346077349 24771750 20 17681571538382829117 249057 3 18340770352224816598 3004659 81 18339359652672338866 34797466 226 17489593376588779512 397830 11 17531545264358040313 4073 2 18187087294840296371 4340502 62 17385444306115014067 474 4 18114188536358626768 6898599 12 18199467855761153846 7237137 82 18270397312578125151 9962374 69 18339349761115353322 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 587.8 17.76 3.51 1.29 8.56 2.52 -0.39 -12.09 -2.58 -3.58 -0.5 0.03 -0.2 -1.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1288.102 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 320.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 4 9 20 24 7 26 57 21 48 13 28 52 10 8 51 33 32 38 50 18 37 60 30 62 61 29 11 1 22 16 17 25 59 58 47 56 35 14 49 44 40 46 19 23 12 31 45 53 54 36 55 5 43 15 27 39 42 34 41 6 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.08 10 0.1 11 -0.09 12 0.05 13 0.23 14 0.72 15 -0.04 16 -0.11 17 0.05 18 -0.15 19 -0.15 2 -0.02 20 0.81 21 0.18 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.43 30 0.28 31 0.37 32 0.15 33 0.15 34 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.57 6 -0.49 7 -0.41 8 -0.05 9 -0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 5 1 8 9 10 16 rings 5 2 7 11 13 15 rings 6 12 18 19 24 25 26 rings 6 17 22 23 27 28 29 rings 30 0 0 0 0 0 0 0 1 4