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ncbi.nlm.nih.gov 2012.05.21 041AAA2800000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 34.7296 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.765 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10556698 54 17323175673791586677 10675989 125 18118138076631274932 10763959 59 18334569188242900135 11093857 51 17547566437186446737 11386260 185 18268132323452955527 11578080 2 17988351582485920898 12156800 1 17831617221215004991 12166972 35 18272372027262482019 12788726 201 18260270707507573330 13590594 115 18409738352415149865 13692114 37 17618763783085442025 138480 1 15095077618994921529 13944108 23 18044651138730873101 14028597 1 17676755501775209954 14289585 56 18272076172424113175 14556957 393 18045533905112917206 14681490 219 18408888438437880374 15081414 286 18265619964367255097 15082195 135 17907567374943757991 15183329 4 18342742922565140079 15198563 99 18338524040540468764 15210252 30 17896043320215312836 15400415 2 17113538680925820837 15420108 30 17186983836419146576 15439362 3 18050565441988552521 15483637 11 18193559960778782013 15629462 23 18043265564594763114 16988056 13 18265047123204618293 16993438 75 17974861566465744713 17138139 8 17550068534276355141 18335252 114 18410282628505272751 18365409 1 18048040662032000357 21133410 90 17489297552437550969 21285901 2 18058746710168369886 21344244 181 17047116624195902614 21860390 5 18123189271022975397 221357 26 18335417976121612255 23522609 53 17412490266321857163 23559900 14 18266456697370227787 23576562 1 18197499747549953455 244849 19 17628892588171312682 24771750 20 17322970296022480877 3103668 31 18264489482152580333 340366 18 18130226085380589959 376196 1 17253698890361429345 4066623 53 18409447011925258964 4353968 344 18267326308926632838 4394409 98 17250360739291218076 7164475 11 18264776472078223786 9658208 31 17836352758336498872 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 591.44 12.54 7.98 1.27 10.88 18.98 -0.11 -18.61 5.51 2.16 1.47 0.17 -0.43 0.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1274.421 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 328.8 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 46 116 101 11 119 36 63 30 145 51 143 58 15 111 128 24 20 84 12 57 139 137 72 81 9 25 8 102 142 117 66 134 43 5 120 127 21 54 118 52 107 109 144 140 104 77 4 93 106 85 53 59 70 95 75 67 121 113 26 112 3 35 82 108 123 40 48 125 130 83 19 17 87 131 103 88 38 14 44 136 22 129 23 34 13 124 33 138 94 80 61 97 32 92 60 65 68 31 132 18 91 78 100 90 73 49 96 122 79 98 2 50 126 42 27 29 99 69 7 133 10 41 6 55 114 105 115 86 39 28 71 62 37 16 110 141 47 135 76 64 74 89 56 45 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 35 1 -0.12 12 0.27 13 0.27 14 -0.24 15 0.71 16 -0.15 18 0.44 19 -0.15 2 -0.08 20 -0.15 21 0.11 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.14 27 0.04 28 -0.15 29 -0.15 3 -0.57 30 0.16 4 -0.02 41 0.37 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.55 50 0.15 51 0.15 6 -0.42 7 0.05 8 -0.41 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 9 1 3 acceptor 1 6 donor 1 7 cation 1 8 acceptor 5 2 27 28 29 30 rings 5 4 8 21 25 26 rings 5 7 14 16 17 19 rings 6 16 17 20 22 23 24 rings 6 5 9 10 11 12 13 rings 30 0 0 0 0 0 0 0 1 2