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0.3884 1.9603 -0.7431 -1.7106 0.0358 -1.653 -1.5107 -2.6843 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 026985BF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 64.7032 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.727 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062273 19 17973447899508285020 11331351 85 18341342132193226825 12013929 27 18121775291261657631 12645989 146 18410296925670379995 12758862 11 18268708304010521128 12977781 61 17625274013742089598 14068700 675 18272656761338473563 15927050 60 17758117004003515522 15968369 26 17538573501528093392 16989713 51 18338806594323895550 18365409 1 18044940060600717373 20691028 202 8934707891278511978 21424621 283 8718826488177267666 23559900 14 18118969332853482937 255183 313 17759548589550054272 255183 451 18337952393203977412 4017518 198 17905609904991762717 4046055 25 18409452496187129676 44280117 145 18339364046966889716 44317340 157 17759522562854367675 5223283 242 18262525926505421107 5718773 13 18272934942234120914 57634706 229 9151165476683161710 5969126 39 18336828594216715432 6698420 124 17407406837092369848 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 696.56 24.3 10.08 1.57 46.01 15.23 -0.09 -53.18 -5.65 -10.73 -4.48 -1.63 0.01 -0.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1400.247 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 409.3 Conformer RMSD 7 2009.12.11 1.6 Diverse Conformer ID List 6 2012.02.08 1 106 100 138 42 123 140 104 128 40 139 108 18 75 11 24 48 15 65 124 59 117 25 141 115 84 152 78 90 122 91 49 38 149 22 76 80 153 50 98 17 36 79 12 44 113 129 27 107 111 127 33 23 45 29 137 131 53 81 119 41 132 77 31 52 118 19 148 69 150 121 62 26 133 2 35 151 43 94 93 7 146 70 126 82 37 112 39 109 116 14 135 72 102 83 55 97 136 101 16 125 30 87 134 103 144 147 154 32 66 63 89 60 54 92 145 96 3 99 56 85 67 88 74 10 68 58 130 105 114 6 142 28 21 64 9 57 95 86 46 20 61 13 34 120 143 4 47 73 110 8 51 5 71 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 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 -0.9 30 -0.15 31 0.1 32 0.12 35 0.91 4 -0.9 5 -0.73 6 -0.66 66 0.37 71 0.15 72 0.15 73 0.15 74 0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 16.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 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