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18337954592766180949 406291 66 8646766686442059117 4112364 45 18261109613119743723 44880568 143 17915741084112593428 4516262 110 18337382752730902189 474113 269 8214136327786905561 4756326 101 16773216501839742056 50009960 94 13407373914600310545 5718773 13 8934998162104918101 57634706 229 18261399999937601455 5937810 71 17418100914759084009 5951187 136 16629375001490265083 6698420 124 18408887351974944502 9896288 288 17970632006884512331 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 702.44 27.49 6.81 2.19 11.82 6.08 0.54 -57.47 5.03 2.23 2.88 -1.25 -0.47 -4.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1505.688 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 384.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 2 65 84 35 91 88 56 73 32 82 99 26 76 92 54 63 9 50 83 96 10 77 79 19 61 8 100 20 36 18 67 44 52 34 93 53 47 23 89 28 55 85 43 16 22 24 12 33 62 57 46 45 40 70 86 13 98 59 41 30 66 87 80 81 27 14 64 15 49 71 25 75 31 60 51 90 4 58 72 68 48 3 39 38 37 97 6 7 69 42 94 74 11 95 78 29 17 21 1 5 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 41 1 -0.68 10 0.22 11 0.3 12 -0.11 13 0.28 14 0.57 15 0.36 16 -0.15 17 -0.15 18 0.69 19 -0.15 2 -0.57 20 -0.15 22 0.07 27 0.2 28 -0.07 29 0.12 3 -0.57 30 -0.2 31 -0.15 32 -0.15 33 0.08 34 -0.15 35 -0.15 36 0.28 4 -0.36 46 0.15 47 0.15 48 0.4 49 0.15 5 -0.51 50 0.15 6 -0.66 60 0.37 63 0.15 64 0.15 65 0.15 66 0.15 7 -0.55 8 0.22 9 0.11 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 4 5 8 9 10 rings 5 21 23 24 25 26 rings 6 12 16 17 19 20 22 rings 6 29 31 32 33 34 35 rings 6 5 6 8 11 14 15 rings 36 3 3 0 0 0 0 0 1 4