652627 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 16 16 8 8 8 7 7 7 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 1 1 1 1 1 2 2 5 6 6 7 7 7 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 24 24 25 3 4 6 16 23 24 22 15 39 22 23 44 23 25 10 11 15 26 12 27 28 13 29 30 14 31 32 14 33 34 35 36 37 38 17 18 19 40 20 41 21 42 21 43 22 25 45 46 2 2 1 1 1 1 2 1 1 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 2 1 1 1 2 1 2 1 1 1 1 2 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 -2.3117 5.1562 -2.6443 -2.4922 4.1905 -3.1083 3.7964 6.1263 -4.2221 -5.445 -4.0913 -6.7232 -5.3716 -6.5862 -2.9498 -0.6161 0.0953 -0.0309 1.4332 1.307 2.039 3.4338 5.057 6.8118 7.1461 -4.3685 -5.5886 -5.2935 -3.859 -3.2562 -6.9591 -7.5625 -5.2643 -5.5286 -7.4937 -6.4945 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ncbi.nlm.nih.gov 2012.11.26 10050765 1 18410294709452321026 10411042 1 17763463216492000895 12107183 9 18263635170308083362 12596602 18 17967533454763097667 12760667 363 7781513699118030953 12895837 130 18340490074694343645 13167372 99 18409165550376463328 13540713 5 18337652170801573794 13885169 86 18408892827826118921 13911987 19 17775003454281151393 14251764 75 18198072374249224249 14257110 125 18410575072131825833 14556957 393 18126279989956264999 14739800 52 18339912788519604514 15183329 4 10952047849002414301 15238133 3 18341883122489832784 15338160 23 18336550520827917907 15510800 12 11458414722308348712 15519825 34 16299248946006113537 15778101 99 18410576219009439158 15840311 113 18261676969683204541 16126227 98 18413393137946079009 19427546 20 18271803596714630207 19438510 23 18260269637691269945 19784866 240 10087638213009443555 20691028 202 18410008857892931528 21315764 268 18116149969943723557 21424621 283 18407760361114416162 21585482 111 18188771626237384861 21756936 100 18341326773136650119 22122407 14 18262525917425285400 23522609 53 17604725494592104204 270888 7 18410855434690875321 2748736 6 18409724045510347553 2838139 119 18272646883156382684 3388396 114 17118314941112149837 3472631 163 18413110549929052654 44249763 50 17488447737053806016 445580 204 18341608243665113764 44802255 64 17416975104940332590 465052 167 7925617925756826729 5104073 3 17749383793613715522 5171179 24 17485917842054980609 5718773 13 9295290534398775872 59682541 52 16271651053170802948 6327066 14 18412261710300190901 636775 72 18196087979400353920 6376802 137 17246125394293338699 6712543 237 15357699669588618337 7288768 16 17967535683550944067 7808743 9 18411979165612781947 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 489.64 19.1 4.17 0.99 8.42 0.4 -0.21 23.15 1.1 -2.57 0.07 0.02 -0.38 -1.76 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1006.832 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 281 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 67 61 59 106 36 85 108 83 42 84 88 123 40 13 124 94 113 34 131 51 21 100 37 39 25 80 53 68 95 91 35 44 58 41 115 10 73 105 129 28 38 29 82 49 97 90 96 77 101 98 14 19 116 128 48 75 93 112 17 69 15 126 70 118 114 8 89 22 122 121 30 119 130 2 11 52 54 120 43 50 31 20 104 71 16 46 109 7 5 26 78 12 18 92 81 33 4 87 125 27 24 9 62 3 64 60 79 111 107 86 102 23 117 65 56 63 47 57 45 66 6 103 76 127 72 74 55 110 32 99 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 1.45 15 0.36 16 -0.01 17 -0.15 18 -0.15 19 -0.15 2 -0.08 20 -0.15 21 0.09 22 0.54 23 0.44 24 -0.11 25 0.08 3 -0.65 39 0.42 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.37 45 0.15 46 0.15 5 -0.57 6 -0.91 7 -0.49 8 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 5 2 8 23 24 25 rings 6 16 17 18 19 20 21 rings 6 9 10 11 12 13 14 rings 25 0 0 0 0 0 0 0 1 3