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0.4303 0.6888 -0.7386 2.0155 0.7698 -0.4868 -2.1316 -1.0316 -1.3534 -2.1378 -1.804 1.8253 -1.2675 0.9693 -0.7826 1.0309 0.234 2.4347 2.0863 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0427A49900000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 72.5401 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.554 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11135609 187 17387710529431511300 11456790 92 18335715957712202835 11646440 116 18411989078714046355 1200032 147 15070283945990975967 12166972 35 18041845133511249871 12516196 113 18342735255894990162 12553582 1 18341905120742707411 12788726 201 18411986836155243090 13134695 92 18198345263037170429 13583140 156 17417235517519092722 13726171 33 15793113906549962885 14068700 675 18410567392556318348 14347329 18 17024560380029089295 14464042 87 18334576828346108674 14931854 50 18263911169443558821 17980427 23 17202501029251673729 20642791 105 18262794051832699816 20775438 99 17044539884801578855 21236236 1 18338234860381372090 21641784 216 18260843565802840700 23557571 272 18272937081490921486 23559900 14 18189612916141356156 25147074 1 17968108482671164774 3004659 81 18040431113812116654 3027735 51 18339930294548359275 392239 28 18271530797076011664 5171179 24 18059277860168178953 7226269 152 18408886243514289815 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 550.43 12.75 3.95 1.51 2.14 3.95 -0.19 -7.59 -2.64 -3.16 1.96 -0.25 0.37 -1.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1177.414 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 304 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 2 180 48 182 55 87 45 79 78 33 91 8 133 42 107 165 143 131 92 94 40 135 130 76 181 62 118 176 25 64 174 58 32 156 154 15 104 117 49 65 86 90 173 37 50 70 169 105 150 116 139 83 85 57 147 155 149 144 96 88 108 124 161 138 27 22 53 178 101 112 168 4 99 123 97 102 145 166 1 129 159 72 81 63 109 146 141 103 36 171 77 9 111 136 54 60 170 51 68 24 12 120 148 26 69 39 30 41 67 80 114 52 158 71 95 140 6 18 61 119 100 115 5 35 38 106 93 20 132 177 142 122 59 31 157 21 110 74 163 167 47 3 10 152 179 127 175 29 164 75 126 98 121 44 128 34 46 17 125 113 23 84 14 73 19 43 82 56 153 134 89 172 162 16 137 7 28 151 11 13 160 66 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 36 1 -0.57 10 0.27 12 0.06 13 0.27 14 0.45 15 0.44 16 0.54 17 0.09 18 0.18 19 -0.14 2 -0.81 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.81 4 -0.42 48 0.15 49 0.15 5 -0.63 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 0.27 7 0.27 8 0.27 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 1 acceptor 1 2 cation 1 3 cation 6 17 18 20 21 24 25 rings 6 19 22 23 26 27 28 rings 6 2 3 6 7 8 9 rings 6 4 5 14 16 17 18 rings 28 0 0 0 0 0 0 0 1 5