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-1.227 -0.3503 -2.5408 -1.6603 -2.743 -0.7991 -2.7438 -2.154 -0.5911 0.1656 -3.9788 2.075 2.5728 -4.1712 1.4089 1.8745 -1.0441 0.696 4.3066 4.5062 3.2319 4.8108 -3.3617 -3.7645 -4.2155 4.2385 -0.5302 3.0476 0.0269 0.0019 1.3032 -0.5647 -2.166 -1.3459 2.2336 2.1735 2.9016 0.4902 -3.3937 -1.8339 -3.7549 -1.1454 -0.9211 -1.4209 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0412234400000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 193.0567 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 76.225 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12156800 1 18264199228288557578 15001296 14 18409172138149764376 150020 26 17769102585010857251 15219648 89 17753023056473246346 15419008 47 18199769048917220839 15968369 26 18053643812373927044 16067689 391 16481927030419776206 25223398 141 18337657625931493488 3525247 154 18410579453557390709 550186 83 18049429641970979576 6609424 69 18272085062779367022 86090 222 17841132373546958424 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 934.75 14.45 9.26 3.98 0.4 3.71 -1.19 -7.88 0.15 18.14 2.01 -6.87 1.49 6.85 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 2020.282 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 518.3 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 2 125 122 134 51 19 24 21 36 141 15 38 77 83 114 138 76 4 39 105 1 44 27 56 16 47 78 63 129 3 136 31 123 69 33 72 49 118 132 96 145 82 112 128 139 12 62 55 116 90 64 43 54 119 89 131 25 37 74 28 52 94 124 70 11 143 65 40 42 126 117 88 115 35 120 45 102 75 127 108 79 71 73 81 8 23 140 7 142 101 130 92 22 66 104 61 58 98 26 107 110 48 20 121 135 53 5 95 9 18 68 6 113 97 14 99 32 50 93 106 137 29 46 86 85 133 144 34 10 30 87 17 57 103 13 67 60 100 111 91 84 59 80 41 109 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 58 1 -0.08 10 -0.51 11 -0.57 12 0.42 13 0.06 14 -0.14 15 0.3 16 0.09 17 -0.15 18 -0.15 19 0.08 2 -0.22 20 0.08 22 -0.15 23 0.28 24 -0.15 25 -0.15 27 0.08 28 0.08 29 0.28 3 -0.36 30 0.08 31 0.08 32 0.08 33 0.05 34 0.28 35 -0.15 36 -0.15 37 -0.15 38 0.33 39 0.28 4 -0.36 40 0.28 41 0.28 42 0.04 43 0.23 44 -0.15 45 -0.15 46 -0.15 47 -0.15 48 0.28 5 -0.36 52 0.15 53 0.15 56 0.15 59 0.15 6 -0.36 60 0.15 68 0.15 69 0.15 7 -0.36 70 0.15 8 -0.36 80 0.15 81 0.15 82 0.15 83 0.15 9 -0.36 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 15.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 15 1 10 acceptor 1 11 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 5 1 11 38 42 43 rings 5 2 10 12 13 15 rings 6 14 17 18 19 20 22 rings 6 16 24 25 27 28 30 rings 6 31 32 33 35 36 37 rings 6 42 43 44 45 46 47 rings 48 1 0 1 0 0 0 0 1 2