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2019.06.18 45.671 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10906281 52 18187083992812064641 11115154 58 16623459465492594185 11513181 2 18410292519228970791 11578080 2 18266470823686189705 12107698 1 18041262332160698378 12156800 1 15866071085392978050 12608794 3 18193578687221744267 12788726 201 18188765171333756361 13149001 5 17977662009617231339 13692115 46 17761797438588955382 14705955 166 11676527124985930724 14955137 171 17611206118667061891 15324884 4 17764318627309140330 15775530 1 18263641771577345219 15840311 113 14635964844396325951 20028762 73 17623000614464493335 20642791 239 17759815749220411760 20764821 26 18264490572583234136 22907989 373 18045490074454825972 23559900 14 18196358226851868097 3298306 158 18342175583518203554 350125 39 18335134259007949209 35225 105 18124584530199334460 44802255 64 17830479511192804316 46194498 28 18341332176506292751 5265222 85 18122916588688792964 6287921 2 18336263453328943389 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 706.02 9.46 5.93 2.22 0.43 1.5 0.12 -4.77 -2.35 -2.95 -2.31 -1.27 -0.25 1.9 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1502.147 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 396.1 Conformer RMSD 7 2011.04.04 1.2 Diverse Conformer ID List 6 2012.02.08 1 128 66 105 11 116 3 16 21 67 109 151 86 129 82 18 31 148 143 142 61 120 132 136 145 73 42 88 131 108 135 91 102 92 87 29 95 114 65 36 140 44 113 133 150 5 50 89 118 49 34 25 78 53 40 69 138 81 30 20 146 84 115 28 43 37 45 100 104 32 9 22 74 15 96 17 46 119 77 23 141 149 130 79 55 48 71 27 63 52 126 94 68 111 38 121 14 85 147 33 123 72 64 54 70 110 35 144 13 12 58 75 103 4 2 98 124 97 6 8 107 106 56 26 90 57 117 76 93 112 122 134 10 60 139 59 47 101 24 7 127 99 125 83 62 39 19 80 137 51 41 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 40 1 -0.19 15 0.5 16 0.57 17 -0.14 18 0.48 19 -0.14 2 -0.57 20 -0.15 21 0.54 22 -0.15 23 -0.04 24 -0.15 25 -0.14 26 0.14 27 0.09 28 -0.15 29 0.14 3 -0.28 30 -0.15 31 -0.15 32 -0.15 33 -0.01 34 -0.15 35 -0.15 36 0.19 39 0.37 4 -0.57 5 -0.73 58 0.15 59 0.15 6 -0.66 60 0.15 64 0.15 68 0.15 69 0.15 7 0.3 70 0.15 71 0.15 72 0.15 73 0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 3 7 10 11 hydrophobe 4 8 12 13 14 hydrophobe 5 3 23 28 32 33 rings 6 17 19 20 22 24 25 rings 6 27 30 31 34 35 36 rings 36 1 1 0 0 0 0 0 1 2