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-0.0832 -0.0249 0.0328 1.2072 1.455 -0.14 0.3933 1.2749 -0.9354 1.235 0.2641 -2.3995 -0.6139 -0.0093 -0.5991 0.3586 0.1093 0.2401 0.1413 0.1522 -0.5446 0.9081 0.2162 0.227 0.2592 -0.6613 0.7915 0.0067 0.3721 -0.6378 0.86 1.7976 1.8602 -0.4965 2.2532 0.7959 1.257 -0.2028 -2.5017 -2.8998 -0.0192 -1.6236 -0.6858 -3.9836 -1.5932 0.0041 0.1084 0.1314 -1.0692 1.5223 0.2407 0.257 -1.2701 1.311 -0.0838 0.4288 1.2709 -0.5455 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0341CD5700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 84.289 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.88 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10100884 174 18334575788943704274 10190206 1 12757142463816347279 10391435 84 18338504292306993953 10533779 1 10447665560832732747 11103572 155 18267019449707635102 11135609 99 18411419540127662637 11497681 19 18260548948368596244 117089 54 18336549442833753747 12013929 27 18187083974893860478 12522641 126 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18196090165217031969 23569943 247 17616255785470768394 24983565 74 18043800984451888970 3711267 37 11671770603562355778 397830 11 18343010121413093392 437795 163 18408886226941309570 44280117 145 18334296440170769196 44426695 248 15913039992900813007 44802255 64 17678731234309118373 54039377 194 18113625612296478251 54583773 228 18409172147736698852 636775 8 18341338821221249614 6691757 9 15697988648086025348 68570916 9 18409174311609282468 9953998 17 18201158754716826873 999808 66 18131630050270450204 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 630.74 29.03 4.57 1.36 52.27 1.61 0.91 30.42 -6.98 -10.18 -0.49 -1.26 -0.5 -0.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1340.828 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 349.5 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 45 32 78 40 15 23 34 27 43 50 71 51 73 66 16 82 53 63 20 9 56 33 37 24 67 5 22 57 26 62 8 7 11 39 54 59 10 77 69 47 68 31 2 52 70 81 6 41 58 36 29 60 28 72 18 14 46 65 4 61 48 19 13 25 21 64 42 80 17 76 30 3 35 38 12 75 49 74 79 55 44 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 43 1 -0.56 10 0.3 11 0.28 13 0.28 16 0.28 17 0.26 18 0.69 19 -0.3 2 -0.68 20 0.17 21 0.12 22 0.05 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.28 4 -0.36 45 0.37 48 0.4 49 0.15 5 -0.73 50 0.37 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 0.31 7 -0.55 8 -0.42 9 -0.23 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 donor 5 6 8 9 19 20 rings 6 1 10 11 12 13 14 rings 6 21 23 24 27 28 29 rings 6 22 25 26 30 31 32 rings 33 3 3 0 0 0 0 0 1 3