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Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050948300000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 120.0869 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.899 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12013929 2 18333729135394277145 12559415 86 17749383738037492669 12559415 90 17847061081962146889 15219723 13 18412263943673154867 15343295 29 18413385425060586501 15538507 75 18343867727175356535 21362035 211 18412262874601624022 3092352 35 18059856212834042287 3991529 128 13406794419403995985 54131252 152 17846494860509229407 9663363 56 13830137195461151681 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 852.6 94.18 3.19 0.98 44.72 0.15 0.03 -32.53 3.5 -9.43 -0.09 2.04 -0.12 3.68 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1729.753 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 495.9 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 4 34 22 56 1 19 7 58 30 29 55 35 21 10 37 52 26 67 40 45 28 5 13 57 47 27 64 43 18 3 31 48 11 53 60 44 14 6 59 33 66 61 65 25 50 42 9 20 62 24 49 46 23 39 38 54 63 32 2 51 8 16 17 15 36 41 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 52 1 -0.68 10 -0.14 11 0.14 12 0.14 13 -0.28 14 -0.28 19 -0.15 2 -0.68 20 -0.15 21 0.14 22 0.14 23 -0.15 24 -0.15 25 -0.14 26 -0.14 27 0.14 28 0.14 29 -0.15 3 0.14 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.14 36 -0.14 37 0.14 38 0.14 39 -0.15 4 0.14 40 -0.15 41 -0.15 42 -0.15 65 0.15 66 0.15 7 0.28 73 0.4 74 0.4 75 0.15 76 0.15 8 0.28 83 0.15 84 0.15 85 0.15 86 0.15 87 0.15 88 0.15 9 -0.14 95 0.15 96 0.15 97 0.15 98 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 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 27 hydrophobe 1 28 hydrophobe 1 37 hydrophobe 1 38 hydrophobe 3 3 15 16 hydrophobe 3 4 17 18 hydrophobe 6 3 5 7 9 11 13 rings 6 4 6 8 10 12 14 rings 42 2 2 0 9 9 0 0 1 1