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-0.544 0.6945 -0.5043 -0.0822 -0.7332 2.1473 0.0266 -0.0912 -0.2508 0.3924 0.2738 0.6296 -0.195 -0.3082 0.5163 0.0473 0.2038 1.3372 -1.3639 0.983 -0.4041 0.2705 1.3823 -0.7795 -1.9837 -1.5724 -0.1711 0.8827 1.6623 -1.4315 2.5123 2.5875 2.4469 0.3306 -1.062 0.3352 0.6011 -0.9418 1.0583 0.9863 -0.4633 -0.3152 0.922 0.7268 1.5704 0.5622 2.2676 -1.4508 -1.4857 -2.1583 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 033D6AC000000020 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 108.0284 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.608 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18259705605912725199 10625338 131 18412541007390957193 10883706 163 18336547119462317701 11181472 205 18341338816820767534 11386260 185 14764333964446384946 12013929 29 18340771554219813908 125118 31 18410856563950581134 12539765 74 18341619209144798382 13167372 99 18411135862022730254 13248334 5 17981328889919732119 13782708 43 11746933218162523599 14394314 77 18408888468798628949 14933364 13 18334574694037707870 15183329 4 18130511920165083466 15461852 350 17774998034064482119 1577012 14 18410570730094132014 16989713 51 17201911751735317375 1754908 1 15430039859352089969 19302320 297 18408893940349294557 2026 5 9799700294145492037 20691028 202 18340763836210444857 21585482 111 18408887304930959581 22149856 69 13335001760766496470 2747138 104 15430035452604777350 3711267 37 18270691960141197432 393628 194 18343586210320494561 4073 2 17677612146146410986 4169191 19 18411417281565805957 4366758 26 18340776966269328313 44555599 121 18412545426722354713 5104073 3 17896871252792976538 54039377 194 8574416648570699595 5911458 16 18341898472128312097 6328613 192 18412544344870371145 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 573.1 32.13 3.97 1.12 16.52 1.78 -0.25 23.76 -5.64 0.89 -0.01 0.6 0.3 -4.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1174.384 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 332.2 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 32 77 52 139 141 132 94 84 11 133 98 40 2 124 96 80 144 138 116 92 107 21 146 118 72 66 113 85 4 36 35 100 108 115 81 128 93 64 69 20 82 42 7 79 148 130 134 25 74 14 29 58 103 18 95 6 102 142 46 101 91 87 88 97 8 140 121 110 119 57 112 90 120 135 1 30 111 122 23 43 41 27 75 104 34 28 109 71 49 68 15 31 86 22 83 70 114 125 78 126 67 63 73 55 13 9 127 60 62 16 61 17 5 89 33 137 53 50 106 123 45 3 59 26 38 65 129 143 47 76 51 48 147 37 10 24 19 131 117 39 54 56 99 136 145 105 44 12 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 36 1 -0.57 10 0.27 11 0.3 12 0.3 13 0.33 14 0.62 15 0.57 16 -0.14 17 0.3 18 0.3 19 -0.15 2 -0.57 20 -0.15 21 -0.18 22 0.03 23 -0.15 24 -0.15 25 0.08 26 0.08 27 0.08 28 0.28 29 0.28 3 -0.36 30 0.28 4 -0.36 41 0.15 48 0.15 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.15 6 -0.81 7 -0.66 8 -0.66 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 6 22 23 24 25 26 27 rings 6 6 7 9 10 11 12 rings 30 0 0 0 2 0 2 0 1 1