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0.5876 1.9085 -1.5762 2.602 -0.8858 0.7956 0.7086 2.191 0.5886 0.4363 2.0097 -2.4407 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0033C4DB00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 59.7557 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.731 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18412536592613177038 10162869 55 18342448280436843327 10165383 225 17917704713406725026 10258939 38 16588293948077258247 10675989 125 18263924513649231132 12788726 201 18410291389874033186 13560911 43 18409173229894403801 13617811 41 18408046225716963268 13811026 1 18335696105829962917 13835254 42 18200315390458773233 13899415 154 18412825797918805122 14394314 77 18267858553035753884 14849402 71 18337391647354911913 17899979 19 18411141350848542713 18365409 1 16773224219553367799 21049683 271 18334581265358692093 24771293 8 18129645539003444730 24771750 20 17972328579216644341 24893992 56 18335986484733015475 3178227 256 18410298047163213943 6004065 56 18409451418798892867 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 696.56 23.04 4.72 1.43 46.4 4.17 -0.05 -5.79 -4.39 -1.71 -0.07 -1.4 0.23 0.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1402.828 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 408.5 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 2 121 95 125 34 100 149 71 69 43 59 74 77 53 63 155 120 93 68 87 41 64 119 132 31 104 46 42 116 72 79 151 126 60 45 73 131 78 37 150 27 112 11 107 99 101 58 146 47 141 89 20 18 82 130 143 111 91 54 97 81 76 134 67 85 29 156 32 23 122 61 50 80 28 51 24 5 137 148 147 75 33 115 52 83 86 10 19 65 36 96 84 128 153 127 98 25 136 144 26 102 142 114 124 7 56 118 39 110 30 94 55 62 152 92 21 38 138 48 133 70 44 105 49 108 123 140 4 35 139 154 109 90 113 106 15 103 22 40 57 88 6 145 129 14 66 135 117 8 16 12 13 1 3 9 17 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 25 1 -0.33 15 0.3 2 -0.57 22 0.3 23 0.69 24 0.3 25 0.14 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 0.1 32 0.29 35 0.66 4 -0.57 5 -0.73 6 -0.66 66 0.37 71 0.15 72 0.15 73 0.15 74 0.15 81 0.5 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 16.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 3 3 4 35 anion 3 32 33 34 hydrophobe 6 15 17 18 19 20 21 rings 6 26 27 28 29 30 31 rings 6 7 8 9 11 12 13 rings 35 0 0 0 0 0 0 0 1 2