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18261103059485186799 10985338 1 16687913318106047079 11399939 17 18193840336249561966 11763715 3 18336827588656487089 14068700 675 18262503909912185962 15219462 58 18127661942965776840 15815584 197 17839433898617550185 16090146 7 18047176467920824845 19315092 285 18188764088980275348 3886686 26 18053094030452508187 513532 50 17910397513404333234 56611832 218 16251380890809722542 6679774 75 17758980125047658331 6697151 62 17983563385562395879 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 877.7 12.45 9.45 3.31 2.03 1.59 1.4 9.77 0.66 -19.61 -2.64 6.16 -0.59 -5.88 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1866.876 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 484.5 Conformer RMSD 7 2012.11.26 1.4 Diverse Conformer ID List 6 2012.11.26 5 25 145 106 48 84 100 118 138 133 98 17 92 73 51 143 49 52 63 60 11 13 154 110 86 36 89 74 129 111 57 96 112 150 152 38 44 117 26 87 40 90 91 140 55 35 65 42 120 135 64 102 105 41 130 123 93 136 46 30 23 67 99 71 18 95 32 82 14 59 83 21 107 43 137 134 132 29 77 139 156 61 94 121 119 22 72 126 131 78 115 141 101 2 151 6 45 142 116 104 122 124 62 12 153 97 155 75 50 34 28 37 109 31 128 4 103 68 144 27 149 88 146 39 69 8 125 148 70 7 24 56 33 114 47 147 79 3 108 53 16 58 9 76 1 113 66 54 127 15 10 81 85 19 20 80 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 48 1 -0.57 10 0.33 13 0.3 14 0.3 15 0.3 16 0.57 19 0.33 2 -0.43 23 0.14 24 0.78 25 0.57 26 -0.14 27 0.28 28 0.3 29 -0.15 3 -0.57 30 -0.15 34 0.18 35 -0.15 36 -0.15 37 -0.18 38 -0.15 4 -0.57 40 -0.3 41 -0.15 42 -0.15 43 -0.15 44 -0.15 45 -0.15 5 -0.9 55 0.36 6 -0.66 60 0.37 7 -0.73 70 0.37 73 0.15 74 0.15 8 -0.73 86 0.15 87 0.15 88 0.15 89 0.15 9 0.03 90 0.27 91 0.15 92 0.15 93 0.15 94 0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 17.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 15 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 7 donor 1 8 donor 1 9 cation 1 9 donor 4 27 31 32 33 hydrophobe 5 9 37 39 40 41 rings 6 13 17 18 20 21 22 rings 6 26 29 30 35 36 38 rings 6 39 41 42 43 44 45 rings 6 6 10 11 12 14 15 rings 45 1 1 0 0 0 0 0 1 4