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-0.2597 -1.5471 -1.3801 -0.1624 -1.4548 -2.7859 -1.0307 -2.3199 1.2233 1.7176 0.3989 -1.8292 -1.2993 1.829 2.3874 1.4631 2.0847 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 036AAB1900000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 70.5135 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 60.965 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10119406 146 18337958867123439350 10316853 100 18262522631907211531 108634 29 18335428984539217834 10864689 126 18337114462697485783 1100329 8 18266173027131595149 11014199 57 17689429386955667243 11578080 2 17485350499119759408 12156800 1 17539162796573467126 12422481 6 17611207218390134883 12467345 10 18059861662124018049 12553582 1 18265891346465933195 12596599 1 17914623760632383408 13122387 1 18338230453718611094 13402501 40 18334575797358558034 1361 2 18410576201882389187 14787075 74 18408042926654078221 15721738 202 18341901839857452307 15968369 153 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130 94 22 18 128 64 33 111 19 116 5 52 131 48 86 84 68 83 28 27 3 81 30 95 98 107 60 133 106 125 65 49 74 2 124 76 138 62 80 113 54 121 108 109 103 29 122 59 58 119 129 23 38 97 9 35 31 104 85 55 118 91 42 137 78 101 69 6 93 14 63 100 105 47 37 70 50 16 126 88 132 46 20 127 57 79 12 114 11 120 34 66 73 89 39 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 36 1 -0.19 10 0.28 11 0.28 14 0.27 15 0.27 16 0.14 17 0.14 18 -0.14 19 -0.14 2 -0.19 20 0.08 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.19 27 0.19 28 -0.15 29 -0.15 3 -0.36 4 -0.36 46 0.36 47 0.4 48 0.4 49 0.15 5 -0.68 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.68 7 -0.9 8 0.28 9 0.28 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 cation 1 7 donor 6 18 20 22 24 26 28 rings 6 19 21 23 25 27 29 rings 6 3 8 12 16 18 20 rings 6 4 9 13 17 19 21 rings 29 4 2 2 0 0 0 0 1 1