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2.0078 2.3877 3.1828 2.638 -2.2803 1.0792 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00F51E2700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 170.1453 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.907 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17346605175652692373 10190206 1 18199455735712156607 10369192 42 18408039628134909006 11007060 377 18198052776376119416 11135609 201 18412542123887034579 11135926 11 18409721859656356687 11136131 41 18263640654543236314 12758862 11 14405189495161014266 13726171 33 17773609226140258249 13782708 43 14202498813385119504 14340393 91 11815898933800085883 14790565 3 18410571799588279628 14856354 85 18268425905145927495 15297060 5 18201434805213042434 15347590 135 18410022031026789761 15448158 71 18200028439588449837 18393751 57 18261675960181403462 18603816 31 12324242827871056921 19304152 47 18408039589865818661 19311894 1 18051401070340632278 20505436 4 17917992772183159495 21133410 52 17982450705496480743 21424621 283 18413105066015502980 25019877 29 18410862082983888878 3178227 256 18186802504470482024 4093350 32 17846782889073497702 4280585 95 8935003672083592093 4516262 110 18339917139443060909 5109719 28 18340215106861962482 563151 97 18339912749627580294 6009941 240 15195288681088128884 6703917 75 18338252538884111324 9896288 288 18340768242873693295 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 843.5 22.06 6.08 1.78 24.1 6.23 0.05 -22.3 -9.12 -1.38 0.46 -1.23 0.73 -1.54 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1839.386 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 463.3 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 7 6 61 65 21 42 26 24 62 66 50 9 41 64 36 48 12 14 18 25 60 34 15 58 51 56 28 43 55 59 17 54 57 49 44 22 27 33 38 47 40 20 46 53 29 52 39 45 5 37 63 32 19 35 11 23 8 4 30 13 10 3 31 2 16 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 49 1 -0.19 10 -0.81 11 -0.84 12 -0.62 13 -0.48 14 0.27 15 0.28 16 0.27 18 0.37 19 0.27 2 -0.34 20 0.37 21 0.41 22 -0.15 24 0.12 25 0.16 26 0.2 28 0.57 29 -0.14 3 -0.34 30 -0.14 33 0.3 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.14 39 -0.14 4 -0.34 40 -0.14 41 -0.15 42 -0.15 43 0.19 44 1.16 45 1.16 5 -0.34 58 0.4 59 0.15 6 -0.34 60 0.15 7 -0.34 70 0.15 71 0.15 72 0.15 73 0.15 77 0.15 78 0.15 8 -0.68 9 -0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 10 cation 1 8 acceptor 1 8 donor 1 9 acceptor 3 11 12 21 cation 3 26 31 32 hydrophobe 5 10 14 15 16 17 rings 6 10 11 14 18 19 20 rings 6 12 21 22 23 24 25 rings 6 27 30 34 37 41 43 rings 6 29 35 36 39 40 42 rings 45 2 1 1 0 0 0 0 1 1