22100935 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 17 17 16 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 23 24 16 23 12 15 6 8 10 12 14 7 25 26 9 27 28 11 29 30 11 12 13 31 32 33 16 17 15 20 21 18 19 34 22 35 22 36 23 37 24 38 39 24 40 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 -5.1128 7.7609 2.6559 -2.3153 2.7406 -1.5454 -0.1873 -1.6326 0.5407 -3.6742 -0.159 1.9457 -4.5983 4.0233 4.1755 -5.2863 -4.7589 -6.1347 -5.6075 5.1513 5.4133 -6.2953 6.3867 6.5137 -2.0714 -1.4043 -0.3367 0.4295 -1.7475 -2.0647 -3.7079 -4.0557 0.3257 -4.2423 -6.6782 -5.7351 5.0478 5.5198 -6.9566 7.4753 -2.2339 1.8478 -1.5953 -0.5651 0.6199 -1.6607 -1.7782 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18339372962903063960 445580 167 14405179612725889000 5283173 99 18411981368930952771 6328613 192 17604158120226353228 636775 8 11600010981449396608 7226269 152 15719391724658508237 9953998 17 8935006979889067599 999808 66 10231757794589046656 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 491.54 21.05 2.07 1.28 11.15 0.01 0.09 -8.76 8.24 -1.26 0.2 -1.23 0.19 1.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1043.922 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 276.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 86 51 106 105 76 101 4 107 82 97 96 61 102 11 92 26 108 81 16 103 88 90 3 100 20 91 94 7 19 83 110 12 104 15 13 89 66 72 70 93 71 99 2 79 77 8 75 50 32 95 47 73 80 48 69 9 109 22 45 6 68 17 98 49 63 59 18 43 53 30 74 87 62 78 64 44 38 10 25 57 55 14 24 23 46 67 42 41 84 85 5 35 36 60 31 65 33 39 40 28 52 58 21 54 27 37 29 34 56 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.18 10 0.41 11 -0.29 12 0.33 13 -0.14 14 0.23 15 0.04 16 0.18 17 -0.15 18 -0.15 19 -0.15 2 -0.18 20 -0.15 21 -0.15 22 -0.15 23 0.18 24 -0.15 3 -0.08 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.81 40 0.15 5 -0.57 6 0.27 7 0.14 8 0.41 9 -0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 4 cation 1 5 acceptor 5 3 5 12 14 15 rings 6 13 16 17 18 19 22 rings 6 14 15 20 21 23 24 rings 6 4 6 7 8 9 11 rings 24 0 0 0 0 0 0 0 1 1