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-1.4263 -1.6445 0.7186 -0.2744 2.5977 -1.5301 1.823 2.0731 -1.7063 0.9737 -2.7851 2.9444 -2.0634 -2.0194 -2.484 -0.9488 0.603 -1.9295 1.5605 0.7541 -0.3676 1.2609 0.5347 -0.0603 0.5606 -0.1064 -0.7425 0.8656 -0.3838 -0.4199 0.1635 -0.1935 -0.4635 0.1199 0.2263 -1.023 -0.7179 -0.2412 2.2472 1.4086 -1.4885 1.6006 -0.6422 -0.6289 0.3995 -0.7096 0.3277 2.0788 -1.2239 -1.2505 0.4607 0.0368 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02F7BCE900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 44.8062 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 11891611244523034126 10692045 39 9006792947141944588 10763959 59 8790607043860275554 11128504 68 16877944936064377629 11796584 16 18131356293233718381 12107183 9 18056484950599539785 12553582 1 17846206735899419956 12596602 18 13830120698602914495 12670546 177 17530968003024923220 13402501 40 18411419505467730823 13533116 47 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18191863633955416931 9841814 1 17560791126868958864 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 431.51 14.14 2.85 1.12 12.12 1.48 -0.05 8.52 -3.88 -2.07 0.51 -1.45 -0.35 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 935.561 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 238.9 Conformer RMSD 7 2010.09.21 0.6 Diverse Conformer ID List 6 2012.02.08 1 53 90 82 59 99 78 37 94 28 34 79 69 65 87 103 95 54 41 84 32 52 33 91 80 7 29 96 98 44 61 104 81 27 88 101 50 71 24 26 93 68 47 111 31 39 100 21 106 75 112 23 20 6 17 70 107 108 30 89 67 42 25 45 109 57 77 92 5 14 19 64 10 22 18 110 85 38 12 74 72 16 58 86 83 9 62 97 15 3 102 105 48 40 35 36 56 66 4 60 73 13 11 55 63 76 43 2 49 46 8 51 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.18 10 0.05 11 0.08 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.14 17 -0.15 18 -0.15 19 0.18 2 -0.19 20 0.19 21 -0.15 22 0.14 24 0.27 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.68 30 0.15 31 0.15 32 0.4 33 0.15 4 0.03 5 -0.57 6 0.6 7 0.01 8 -0.2 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 3 acceptor 1 3 donor 1 4 donor 3 4 5 7 cation 5 4 5 7 8 11 rings 6 10 14 15 16 17 18 rings 6 9 12 13 19 20 21 rings 22 1 0 1 0 0 0 0 1 2