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openeye.com 2012.11.26 107.3745 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.601 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12013929 2 18335422383153138297 12559415 90 18060138726633780057 14251920 1 18335138695693295840 14251920 17 10375870775299229502 15061470 23 18343022207034222081 15274700 256 18131351904611325857 15343295 20 18201720666369187464 15343295 29 18261108566355856085 16728433 110 18273214232005797408 20580484 106 18131350804988421065 21057603 130 12103842355572574833 22082593 10 17418377991599697928 23581129 1 18409448098129516901 3092352 35 18409730695396029903 3991529 128 11025796500682120577 54131252 152 17989205976584578239 57828716 42 11167938066256400645 9663363 56 16702023084157593288 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 823.18 96.17 2.28 1.06 3.29 0.23 0.02 10.93 1.86 -0.93 -0.09 0.07 -0.07 -0.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1665.583 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 477.9 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 28 7 40 17 35 41 14 3 16 36 15 19 4 45 46 9 18 34 43 20 21 27 32 48 38 44 37 11 30 6 47 12 29 24 25 42 2 33 39 23 26 5 10 31 22 8 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 46 1 0.14 10 0.14 11 -0.28 12 -0.28 17 -0.15 18 -0.15 19 0.14 2 0.14 20 0.14 21 -0.15 22 -0.15 23 -0.14 24 -0.14 25 0.14 26 0.14 27 -0.15 28 -0.15 29 -0.15 30 -0.15 31 -0.15 32 -0.15 33 -0.14 34 -0.14 35 0.14 36 0.14 37 -0.15 38 -0.15 39 -0.15 40 -0.15 65 0.15 66 0.15 7 -0.14 73 0.15 74 0.15 8 -0.14 81 0.15 82 0.15 83 0.15 84 0.15 85 0.15 86 0.15 9 0.14 93 0.15 94 0.15 95 0.15 96 0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 25 hydrophobe 1 26 hydrophobe 1 35 hydrophobe 1 36 hydrophobe 3 1 13 14 hydrophobe 3 2 15 16 hydrophobe 6 1 3 5 7 9 11 rings 6 2 4 6 8 10 12 rings 40 0 0 0 9 9 0 0 1 1