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-1.5543 -2.0485 -1.0989 0.861 0.8591 -0.054 0.084 3.1174 -1.3542 0.5307 1.8901 -2.2725 -0.846 1.5819 0.0768 0.1383 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043FF1DE00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 65.0607 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 106.713 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17968370269402291776 11595378 159 16773515473705821696 12107183 9 17625272913523138040 12236239 1 17703794721125615541 12516196 113 18259983790332758965 12596602 18 17917994983674312107 12616971 3 17774995787073594317 12788726 201 16702313338506425715 13073987 5 18271808990766097433 13533116 47 18272933808409564858 13617811 41 15574433211385700671 13782708 43 17967533445930926795 13914758 101 18337675218434126689 14211702 104 17968950815509755547 14386348 63 17821730529054721212 15183329 4 15213304106015594935 17844677 252 18410860919258857852 19377110 9 17418104208576642915 20157964 124 18412829100869806056 20645477 70 18408602531339665934 21065198 48 17988652860823713584 21344244 78 17988634156768719240 21623969 137 18408040710941511866 21781051 124 15357997663388915593 2215653 11 17748831808310548763 22224240 67 18339637945536900872 23402539 116 17603864533942520733 23536379 177 18341896286327340921 23559900 14 16733273468473122661 239999 70 18040156210994926050 3411729 13 16082509958433033676 341906 21 15339116806466210218 34797466 226 17240774990169991988 4073 2 18261116334580337043 5104073 3 18340198571174842240 59755656 215 17313103030083413931 8988823 20 18408041827479937084 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 465.52 17.34 2.23 1.34 12.92 1.06 0.37 2.17 2.25 -4.44 -0.58 0.78 0.03 0.8 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 949.504 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 263.6 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 102 33 20 37 40 10 91 97 92 57 98 45 62 79 50 114 120 25 39 103 83 36 46 24 11 26 66 41 2 19 123 112 94 80 107 63 100 53 73 27 115 71 28 99 7 75 15 64 108 14 113 17 31 121 119 84 34 109 69 101 5 77 95 55 65 3 81 49 122 9 6 89 16 70 111 12 30 117 67 88 60 18 61 85 78 35 82 116 110 13 118 106 74 90 72 51 23 48 22 104 52 38 68 8 44 42 4 87 86 21 32 29 93 56 59 105 96 76 58 43 54 47 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 34 1 -0.56 10 -0.68 11 -0.57 12 -0.73 13 0.28 14 0.28 15 0.28 16 0.3 17 0.28 18 0.56 19 0.28 2 -0.56 20 0.28 21 0.56 22 0.28 23 0.28 24 0.28 25 0.57 26 0.06 3 -0.56 39 0.37 4 -0.68 42 0.4 43 0.4 44 0.4 45 0.4 46 0.4 47 0.4 48 0.4 5 -0.68 6 -0.68 7 -0.68 8 -0.68 9 -0.68 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 21 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 12 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 1 13 14 15 16 21 rings 6 2 17 18 19 20 22 rings 26 10 10 0 0 0 0 0 1 2