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0.7888 -0.5065 -0.6397 0.9209 0.8854 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042EA3D400000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 82.4394 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.596 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 17116362763181685953 10064457 181 18122636208116463300 10074138 170 17189498376546451504 1100329 8 18411136983114663614 11014199 57 17472984999626269923 11370993 70 18054502788305357857 114674 6 18411698824391503100 11552529 35 17331392078803379710 12128747 34 17900861217555816513 12156800 1 16336065134367021202 12553582 1 18197790898702203381 12788726 201 17404871349675604981 13140716 1 18410860970602864087 13533116 47 18342177808680748949 13561361 72 17545325640751380867 13583140 156 18129659828782346541 14178342 30 17760927746318182220 14251757 5 15674089272492904990 15927050 60 18126282193628025292 19315092 285 18059278955605800293 20764821 26 17037272142626448095 20775530 9 17685498650092351130 23559900 14 18260544528768497845 238918 7 17335346420832756674 3052486 1 17469326293523052572 392239 28 18198892635856132104 4058900 60 18197506335882546656 4616759 239 16395740608928662874 463206 1 18265618680293800907 508706 21 17762906863048040398 5309563 4 18196648506057802815 563151 40 17612307855648092504 653340 110 17548137091935916786 79837 15 17979915243739146785 9777508 108 17906736152225576826 9896288 288 17624408685395732402 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 553.39 8.36 6.9 1.45 8.71 7.26 -0.07 -1.72 -0.06 -5.17 3.39 -0.03 -1.05 0.92 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1176.361 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 309.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 122 84 118 126 108 62 81 143 45 85 93 76 114 79 97 112 117 135 106 105 139 70 55 61 3 38 48 146 31 75 23 124 131 82 86 39 17 92 22 132 90 98 59 80 121 115 67 64 2 71 69 89 120 95 133 21 57 66 63 60 35 44 116 26 83 91 125 144 52 15 40 73 51 145 56 9 140 100 65 18 42 96 113 94 68 123 25 46 127 24 33 54 138 109 130 58 4 119 49 37 110 13 101 34 53 128 47 87 141 129 107 78 104 137 12 29 19 6 41 74 16 111 11 102 30 142 77 103 5 36 88 27 136 7 28 50 43 134 32 72 99 20 8 147 10 14 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 35 1 -0.2 11 0.27 12 0.27 13 0.27 14 0.54 15 0.09 16 0.1 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.1 22 -0.15 23 -0.15 24 0.12 25 -0.15 26 -0.15 27 0.57 28 0.06 3 -0.57 4 -0.81 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.37 6 -0.55 8 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 6 15 16 17 18 19 20 rings 6 21 22 23 24 25 26 rings 8 4 7 8 9 10 11 12 13 rings 28 1 1 0 0 0 0 0 1 6