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-0.4762 1.9922 2.0072 0.429 -1.791 -2.0663 -1.1477 0.932 2.043 1.8581 0.7726 0.5489 0.477 1.294 0.1339 0.7758 1.8837 -0.4343 -0.8908 -0.107 1.0207 -1.0445 0.5164 0.4592 -2.4202 -1.5346 -1.0484 -1.8819 -1.6501 -0.1126 1.0673 -0.2909 -2.3374 -1.1086 -0.6961 1.4491 1.9562 -2.0296 -1.0669 -0.8835 -3.1042 2.8272 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00622A1200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 50.7693 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 96.542 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18271534203296423551 10290309 65 18196931282747740400 1100329 8 18267867181587738454 1361 2 17980194184616613120 140371 6 18054513496001243811 14394314 77 17836366325505106113 14725015 67 17550654952484443088 15001296 14 18123187064000797626 15320467 1 17981322606301994668 15439362 3 18267289963627450597 19301676 85 17979356356688228343 19319366 153 17319833351310356906 463206 1 18266468603298679320 6004065 56 18052810360536701156 9961470 85 18341880867036559048 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 829.78 13.91 10.27 1.63 5.71 2.27 0.13 -1.23 0.71 1.11 -0.03 2.05 -0.1 5.87 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1766.463 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 468.1 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 42 112 35 10 31 36 73 70 46 110 11 146 102 65 79 74 124 6 116 128 32 134 20 104 118 24 88 75 114 59 69 3 140 55 68 71 149 130 117 107 142 147 91 125 63 52 93 27 92 105 89 96 72 101 50 25 38 41 123 144 106 49 15 129 67 22 127 47 100 132 58 135 139 115 37 7 34 133 9 5 76 56 120 45 54 122 83 111 43 28 95 99 30 12 126 2 77 53 103 90 61 33 98 138 136 97 44 113 150 141 13 82 119 57 64 66 151 81 145 17 143 137 131 40 148 94 86 14 39 21 48 80 78 18 19 16 85 87 4 109 108 51 62 121 23 84 60 29 26 8 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 47 1 -0.57 10 -0.62 11 0.44 12 0.18 13 -0.33 14 -0.28 15 0.44 16 -0.18 17 -0.18 18 0.06 19 -0.2 2 -0.57 20 -0.12 21 0.37 22 -0.28 23 0.14 24 -0.14 25 -0.12 26 0.17 27 0.62 28 0.18 29 -0.12 3 -0.65 30 -0.11 31 0.18 32 0.62 33 0.14 34 0.14 35 0.14 36 0.14 37 0.06 39 0.14 4 -0.57 40 0.06 42 0.66 43 0.66 5 -0.65 50 0.37 51 0.27 56 0.15 57 0.37 6 -0.57 7 -0.73 8 0.03 84 0.5 85 0.5 9 -0.73 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 13.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 19 1 1 acceptor 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 38 hydrophobe 1 4 acceptor 1 41 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 cation 1 8 donor 1 9 donor 3 3 4 42 anion 3 5 6 43 anion 5 10 21 24 25 26 rings 5 7 11 14 20 27 rings 5 8 13 16 17 19 rings 5 9 15 22 29 32 rings 43 2 2 0 1 1 0 0 1 8