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1.2758 3.2212 -0.3245 2.0646 -0.2106 2.694 3.0101 2.6102 1.6381 1.8254 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 012435E300000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 127.2438 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.969 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18409454652614003809 10319688 67 18340499872300664841 10319926 262 18341059527913904166 10930396 42 18272082838292139819 11607047 74 17258775920528118741 11621639 183 18200594697031433192 12523318 42 18410296912632458682 12549972 3 17698478470778738063 12788726 201 17757876481598059295 12930653 34 18341342110317333695 12988421 55 18048597023843348517 13560911 23 18339628006713923280 13583140 156 18130783469387951122 13782708 43 16733529573852995160 14565420 104 17622746227904554289 14844126 61 18336266842401310915 14950920 106 18334571378349257556 15513586 35 17986107641830352024 15950262 2 15192229655414700835 16114785 44 17989199335514748343 17780758 139 18260824934034295374 19246450 95 17398651425873048280 21033648 29 17489591134705184396 21401589 2 17844817992716352665 22956985 138 17328021487163848015 23522609 53 17750257858740891804 312425 54 18334854962434427418 3633792 109 18043232558487640887 376196 1 17340978784973552389 392239 28 18265621059647154122 4073 2 18411138014128458362 4169191 19 14691705772078130458 469060 322 17489304243542364959 5104073 3 18340483375325953818 5364581 5 18271802497171445232 563151 248 17969238766990342793 58260988 647 14708070932957290497 6376802 137 18044102486306394307 7288768 16 17700150819833742521 9981440 41 17846217683739558471 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 587.5 15.19 4.72 2.38 39.04 0.26 -1.01 0.77 10.57 -11.05 3.11 -0.15 -0.43 -0.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1279.526 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 311.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 81 84 42 138 94 80 74 147 107 64 108 109 68 8 144 60 153 100 75 12 137 115 25 102 30 128 149 26 120 111 24 132 35 57 141 150 44 106 82 92 2 53 83 134 131 136 145 121 133 78 96 105 122 36 114 123 66 54 142 63 45 62 47 48 77 127 13 52 95 112 61 113 98 118 69 88 11 90 85 49 14 135 55 101 79 130 7 27 73 89 21 56 39 93 67 126 22 65 6 32 87 148 20 51 125 33 140 103 71 29 119 117 91 18 46 50 129 38 139 72 110 70 76 31 124 40 28 3 58 4 16 10 86 59 97 19 143 41 15 17 99 152 37 34 151 146 43 104 5 116 9 23 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 47 1 -0.57 10 0.1 11 0.41 12 0.51 13 0.41 14 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.87 20 -0.14 21 -0.15 22 -0.15 23 0.47 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.16 29 0.14 3 -0.62 30 -0.15 35 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.4 45 0.4 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.9 50 0.15 54 0.15 6 -0.62 7 0.51 8 0.41 9 -0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 2 cation 1 2 donor 1 5 cation 1 5 donor 1 6 acceptor 3 1 3 8 cation 3 3 4 23 cation 6 14 17 18 20 21 22 rings 6 3 4 8 10 13 23 rings 6 6 11 19 27 28 30 rings 6 9 15 16 24 25 26 rings 30 0 0 0 0 0 0 0 1 6