20923142 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 41 42 43 44 45 46 16 8 8 8 8 8 7 7 7 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 1 1 1 1 1 1 2 2 5 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 15 16 16 17 18 19 19 21 22 22 22 23 23 23 24 24 25 25 26 27 27 27 3 4 8 12 15 27 17 18 10 17 18 13 32 20 26 11 28 29 14 16 14 15 22 23 30 31 21 21 33 19 20 20 24 34 35 36 37 38 39 40 25 41 26 42 43 44 45 46 2 2 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 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 41 42 43 44 45 46 -3.5713 -3.9726 -3.0293 -4.9116 1.7148 2.9028 1.9868 -3.4806 4.7108 0.9275 -0.3757 -2.4745 -2.1924 -1.2639 -2.7966 -0.6978 2.2527 2.8417 3.3773 3.7271 -1.9083 -1.8283 -2.3053 4.0743 5.1169 5.3909 -4.2154 1.2235 0.8112 -1.4014 -0.9972 -4.2422 -0.014 -2.0883 -0.8735 -1.7334 -2.592 -1.359 -2.563 -3.0849 3.8333 5.7083 6.1977 -4.2822 -3.4835 -5.1939 -0.8712 1.257 -1.5932 -0.3084 -1.1768 2.6058 0.9377 -1.8774 0.4903 1.6839 1.5658 0.4275 -2.4641 0.5374 1.346 2.4843 -0.3935 1.4791 -0.7357 0.3901 2.3743 -1.9727 -3.9807 -1.9053 -1.8704 -0.6703 2.2405 2.7377 1.3132 -2.1648 -0.1704 -1.8819 3.2899 3.1238 -2.3991 -0.8826 -2.2519 -4.4529 -4.3174 -4.346 -2.8135 -2.7581 -0.6214 3.2468 2.1777 2.0172 0.9393 -1.1548 2.0819 1.0188 1.9955 -0.4097 0.9836 -0.4384 -1.24 1.6327 0.8963 0.5266 -0.8344 1.2109 -0.4726 -0.1028 1.2356 0.0449 0.3703 -0.3417 -0.7873 -2.228 -0.7837 0.1808 -0.7464 -1.4186 -2.1586 1.7017 2.6583 -0.1386 1.9906 -1.1274 -0.357 -1.55 -2.5532 -2.2513 -2.9624 -1.0671 0.2265 -1.4615 0.7196 -0.9453 -2.1436 -1.7314 -2.9711 -2.5967 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 013F430600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 59.183 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.956 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 17386008334437957772 10670039 82 10809628061408520866 107951 10 17750234712739730563 10928967 22 18270684276281310558 11552529 35 17129861875003870383 11578080 2 17842255241766170169 12363563 72 16343411839446946120 12422481 6 18058179504493331443 12553582 1 17988924444585641552 12633257 1 17632309981172493903 12788726 201 17981879753212216089 12892183 10 11743828145633082520 14251751 93 18336267855833977886 14251757 5 18412832395353075462 15537594 2 18270134512087815466 16752209 62 18055901122156035777 20775530 9 17985542496889958479 21344244 181 18127381602371830687 21634736 98 18410016563443484240 22393880 68 18040436556036840504 23379529 103 18129957736303645910 23559900 14 18335977597823610240 26353 1 17606944351394686365 3027735 51 17772470080274172785 3298306 158 18195795289841195639 3886686 26 12103029785159954381 46194498 28 18261122910491537844 463206 1 18339933717842873234 508706 21 17916314843954815198 5104073 3 11384115224277331676 5283178 26 17846786208365467671 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 515.21 10.56 3.55 1.88 7.55 1.88 0.09 2.77 3.44 -2.4 1.21 -1.05 0.11 0.95 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1100.364 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 289.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 107 104 36 58 48 127 55 68 105 28 63 76 53 99 93 39 141 136 88 12 132 74 90 131 143 113 95 87 111 35 81 60 3 24 110 130 64 42 32 21 142 80 119 46 115 73 133 97 62 44 114 109 72 10 102 85 86 51 89 27 92 125 106 83 124 54 140 50 38 94 71 16 67 47 20 118 139 123 122 100 61 84 15 65 126 59 26 128 66 134 117 40 11 138 96 112 101 137 41 129 135 49 78 34 98 70 23 91 77 14 120 22 103 17 82 108 57 69 45 13 19 79 2 37 121 9 18 25 52 33 116 30 5 43 31 7 56 4 29 8 75 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 1.45 10 0.44 11 -0.14 12 -0.01 13 0.36 14 -0.15 15 0.08 16 -0.15 17 0.54 18 0.54 19 0.09 2 -0.36 20 0.4 21 -0.15 24 -0.15 25 -0.15 26 0.16 27 0.28 3 -0.65 31 0.15 32 0.42 33 0.15 34 0.15 4 -0.65 41 0.15 42 0.15 43 0.15 5 -0.57 6 -0.57 7 -0.42 8 -0.91 9 -0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 1 9 acceptor 3 13 22 23 hydrophobe 5 7 17 18 19 20 rings 6 11 12 14 15 16 21 rings 6 9 19 20 24 25 26 rings 27 0 0 0 0 0 0 0 1 1