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NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 122.3496 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 66.149 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18127684925140436791 1100329 8 18271803574843700181 12128747 34 17975419328003745983 12156800 1 18122883559593864459 12788726 201 18201168689092402100 1361 2 18410576171622179328 13947930 73 17968105243870178842 14020679 6 18268144447232963085 14725015 67 18339920425061692224 17974551 9 18120940774007401399 19315092 285 17025710348347745659 19319366 153 18408595968434601782 20764821 26 18337950220715436586 3178227 256 18341906225008413817 3383291 50 18273498996146468814 50080093 196 17469331331324596946 5081480 168 11887373747988879435 6669772 16 18337950211508342701 9896288 288 17840584791629775512 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 738.62 10.89 7.14 2.42 6.63 2.45 0.71 -3.85 -3.95 -4.02 4.51 0.75 1.58 -0.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1579.813 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 408.1 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 1 149 129 160 152 113 7 126 99 103 163 36 98 100 37 123 86 138 88 119 121 133 87 116 142 80 157 167 56 102 93 144 139 9 75 47 70 109 14 78 134 154 15 115 73 124 48 156 105 153 164 101 107 25 33 64 43 84 21 77 5 137 131 49 127 96 122 74 18 82 110 151 58 125 72 92 148 59 4 145 17 34 41 28 162 53 30 23 108 26 161 62 169 19 140 141 111 90 61 136 16 54 71 20 51 29 130 91 97 8 112 114 166 104 165 159 6 120 89 57 158 12 27 10 40 135 45 35 168 143 85 31 22 66 76 147 32 3 79 83 38 150 69 117 42 46 118 24 128 44 2 60 65 13 155 68 50 95 146 39 67 132 55 94 106 11 52 81 63 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 39 1 -0.36 14 0.28 15 0.27 16 0.27 17 0.33 2 -0.43 21 0.08 22 0.66 23 0.28 24 0.08 25 -0.15 26 -0.15 28 0.31 29 0.41 3 -0.36 30 0.37 31 0.47 32 0.14 33 -0.14 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 4 -0.57 5 -0.81 6 -0.62 64 0.15 65 0.15 66 0.4 69 0.15 7 -0.87 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 8 -0.62 9 0.28 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 13 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 donor 3 14 18 19 hydrophobe 3 6 8 31 cation 3 7 8 29 cation 5 9 10 11 12 13 rings 6 2 5 14 15 17 22 rings 6 21 24 25 26 27 28 rings 6 33 34 35 36 37 38 rings 6 6 8 27 28 29 31 rings 38 0 0 0 0 0 0 0 1 6