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-4.3804 -0.6172 1.3723 0.3777 -0.3424 1.4373 -1.8603 0.6832 0.5335 1.442 -0.72 2.3667 2.9794 1.7217 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005095DF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 124.7188 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 76.125 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11478447 183 13118000003010192382 12013929 2 13695587767638275421 15065858 18 17561090150839590700 16728433 110 14261351345481705530 20501277 279 14189575238894160671 20737093 207 18334290998937873739 21102433 48 18412544305710108094 3991529 128 16200433586019139264 4353968 344 17676487234160921197 5381727 24 18341897385649038727 57303763 39 11311762983479594469 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 882.02 77.86 2.45 2.16 44.04 0.2 -1.1 -27.87 19.51 -2.81 0.03 0.48 0.24 -4.69 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1811.88 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 507.5 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 58 26 79 78 32 20 15 17 47 40 9 55 14 70 27 35 28 25 65 44 76 11 13 43 67 77 68 33 69 18 64 31 62 45 24 39 59 66 34 37 4 16 56 36 12 6 10 23 73 29 3 52 30 5 41 22 42 51 75 7 53 72 8 61 63 49 74 19 60 38 57 80 54 48 50 2 21 46 71 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 52 1 -0.3 10 0.28 11 0.09 12 -0.19 15 -0.15 16 -0.14 17 0.14 18 -0.15 19 -0.15 2 -0.68 20 0.14 21 0.42 23 0.28 25 -0.21 29 -0.15 3 -0.68 30 -0.13 31 -0.14 32 -0.09 33 0.14 34 -0.15 35 -0.14 36 0.14 37 -0.15 38 -0.15 39 -0.15 4 -0.68 40 -0.15 41 -0.15 42 -0.15 43 -0.14 44 0.14 5 0.09 53 0.15 6 -0.04 60 0.4 61 0.15 65 0.15 66 0.15 7 0.09 8 0.09 81 0.15 82 0.4 83 0.4 84 0.15 88 0.15 92 0.15 93 0.15 94 0.15 95 0.15 96 0.15 97 0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 15 1 1 acceptor 1 17 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 33 hydrophobe 1 36 hydrophobe 1 4 acceptor 1 4 donor 1 44 hydrophobe 3 20 26 27 hydrophobe 3 7 13 14 hydrophobe 6 20 21 22 23 24 25 rings 7 1 5 6 7 8 9 10 rings 44 5 5 0 8 8 0 0 1 1