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PubChem ncbi.nlm.nih.gov 2019.06.18 50.747 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 18338243772623952489 11991303 11 15864361306710871851 12156800 1 12185742493659447086 12608794 3 18116976970375833780 131258 38 17096077104408920810 1361 2 18272379658649240462 15001296 14 18341330089420959127 15183329 4 18113341925042539469 15328829 1 18129115454925854353 16728300 4 17097463451058577362 19315092 285 16701749237633682998 20028762 73 18409730685777213299 21781051 124 17386306375382747499 21792938 703 17987793142148849135 21814621 53 17345762876225067753 22149856 69 17916608509003727739 23559900 14 18267040486462316604 24771293 8 18343297097836708600 3178227 256 18113899381574579513 4093350 32 17703796881863625571 4340502 62 17131830988755012844 513532 50 18341899541870840346 57527358 35 16843901767294060424 57527452 28 17530960268685414610 6036956 94 16965766520436870893 6669772 16 18261959673031013749 77296 10 17417823790014187281 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 801.45 16.51 3.82 2.56 24.9 0.19 -0.89 0.27 2.39 -3.53 -0.15 -3.15 0.94 0.59 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1737.336 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 442 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 57 43 45 4 13 9 49 28 41 60 42 48 37 36 15 62 46 55 44 29 51 52 39 63 50 33 23 35 34 54 20 32 61 12 24 58 27 30 8 18 3 40 59 2 64 56 38 53 19 16 21 25 6 26 17 47 11 14 7 5 31 22 10 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 48 1 -0.34 10 -0.57 11 -0.84 12 -0.48 13 -0.62 14 0.37 15 0.2 16 0.37 17 0.28 18 0.28 19 0.41 2 -0.34 20 0.28 21 -0.14 22 0.57 23 0.12 27 -0.15 28 0.16 29 -0.15 3 -0.34 30 -0.15 32 0.3 33 -0.14 34 -0.14 35 -0.15 36 -0.14 37 -0.15 38 1.16 39 1.16 4 -0.34 40 -0.15 41 0.14 42 -0.15 43 0.19 5 -0.34 59 0.15 6 -0.34 60 0.15 61 0.15 62 0.15 66 0.15 67 0.4 68 0.15 69 0.15 7 -0.19 73 0.15 8 -0.56 9 -0.68 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 10 acceptor 1 8 acceptor 1 9 acceptor 1 9 donor 3 11 13 19 cation 3 15 25 26 hydrophobe 6 13 19 23 24 27 28 rings 6 21 29 30 33 34 35 rings 6 31 36 37 40 42 43 rings 6 8 11 14 16 17 18 rings 43 1 1 0 0 0 0 0 1 1