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18335981969651301203 12166972 35 17822297825678979630 12422481 6 18335983142604828873 12788726 201 17417828252543347601 13560911 43 18261385599660831320 13782708 43 17458350771007786859 14117953 113 18201723903503249230 14394314 77 18199746002281362184 14725015 67 18262235508842356184 15001296 14 18341047532027911718 15064986 96 18129959943958988367 15400415 2 17759800742521537492 15439362 3 18335983189807667528 15840311 113 18411144624114710677 16090146 7 17346612867412222631 16112460 7 18272375277824276640 16728300 4 17754441366481237010 20511986 3 17773592904863332940 20642791 178 18201437000189367167 20721686 56 18335417997944088674 20764821 26 18338219540940052396 22122407 14 18337686230270883321 22223350 30 17460056130664178195 22311459 1 18338517430802382539 22899556 105 17626373889709369735 244849 19 17677068943729209553 3178227 256 18339084796366838523 3298306 158 18264492960801692244 3411729 13 18410017646060287137 397830 11 18041572450617502779 4112364 45 17914365427973829129 463206 1 18269270347762174216 6669772 16 18187925144322918210 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 758.31 16.03 4.77 1.54 12.06 2.39 0.07 0.86 -5.06 -8.8 0.95 0.98 -0.55 -2.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1700.36 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 393.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 62 89 29 93 85 46 78 69 68 21 95 76 90 82 66 100 77 59 52 87 39 86 71 83 94 42 58 102 3 43 88 74 70 23 47 15 61 84 44 9 80 32 53 55 50 38 11 96 57 54 20 97 28 92 73 81 45 98 5 36 19 51 10 67 99 56 35 30 65 16 79 91 22 18 26 24 33 48 27 75 72 2 64 25 49 12 101 40 63 41 60 31 13 17 37 34 7 8 14 6 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 53 1 -0.36 10 0.14 11 0.27 12 0.28 14 -0.14 15 0.14 16 0.27 17 -0.14 18 0.42 19 -0.29 2 -0.43 20 0.08 21 -0.29 22 0.41 23 -0.15 24 0.08 25 -0.15 26 -0.29 27 0.63 28 -0.3 29 0.63 3 -0.23 30 0.09 31 0.09 32 -0.15 33 0.16 34 -0.15 35 -0.15 36 0.16 37 0.16 38 -0.15 39 0.16 4 -0.57 5 -0.57 50 0.15 51 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.81 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 7 -0.62 8 -0.62 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 1 acceptor 1 28 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 acceptor 1 8 acceptor 5 1 9 12 14 20 rings 6 14 17 20 23 24 25 rings 6 6 9 10 11 13 16 rings 6 7 30 32 33 34 37 rings 6 8 31 35 36 38 39 rings 6 9 10 11 14 15 17 rings 6 9 10 12 18 19 21 rings 39 5 5 0 0 0 0 0 1 1