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-0.1555 1.5671 -0.3785 -1.5195 -0.4933 1.265 -2.1147 -0.4124 1.1491 0.3609 -1.1186 -1.8132 0.5286 -1.228 0.4162 1.5348 0.4131 -0.1992 -2.0824 -2.5563 -0.5989 -2.3317 3.7051 2.9608 -3.2082 -3.8777 -4.2011 -2.4837 0.5799 -1.4805 -1.4624 -2.363 0.3034 0.8064 -1.3587 2.2027 2.4912 3.0755 3.6435 0.6519 -0.8032 0.7822 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0097524D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 121.7402 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.825 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190206 1 13182752416076542451 10369192 42 18259982657204911885 10577160 103 12607395611759415418 11135609 99 12829790521784990241 11410812 94 12031797928585454322 11497681 19 11314307226692622148 1200032 147 17846219913149370639 12539765 74 18060423486790695014 13726171 33 17896610673169504764 13782708 43 7925643236684956284 14040221 275 17749969803014421323 14118638 360 13038920962493893100 14444916 359 17967812713426699266 14556957 393 12894797024773272018 15320295 40 12679461967920322016 15357212 105 17971764521563113428 15392192 29 18335137622959294412 1577012 14 17917703582980526229 16994733 274 17846771889339933787 19246450 95 17822588182574472379 19303781 99 10737870715760345121 19304152 47 18114176373038379045 20105231 36 16371006274933283698 21033648 29 18187940468724531955 23389318 12 8502364560506810406 23576562 1 11527072622899890233 255183 313 17749105612887567263 335507 130 14923942363228355862 3633792 109 15841558457657736628 4353968 344 11239736153748588228 4516262 110 18266167354519352845 508180 173 17417804084556216114 6691757 9 17894905269735447215 6698420 124 18409726266408866314 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 830.55 29 4.8 2.84 28.37 4.47 0.59 -34.46 -12.97 -7.02 -3.11 -2.76 1.44 0.69 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1751.117 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 468.1 Conformer RMSD 7 2009.12.11 1.6 Diverse Conformer ID List 6 2012.02.08 1 44 140 53 8 56 43 75 129 139 121 40 28 26 71 70 143 57 62 2 165 83 51 82 100 60 162 84 79 156 149 34 112 38 105 144 168 64 76 93 92 153 125 96 69 87 23 158 169 41 16 89 124 122 97 103 160 137 135 118 128 178 111 132 150 141 67 120 106 90 5 148 18 123 30 50 172 145 35 167 55 33 7 173 152 39 136 99 80 130 21 142 179 10 157 88 131 24 146 126 147 108 65 13 116 91 45 17 29 68 154 46 102 66 127 117 31 77 177 95 25 22 155 27 180 94 42 134 81 98 119 14 74 171 49 6 72 52 20 63 113 151 161 159 176 36 164 110 78 114 115 133 109 174 58 11 170 4 37 15 166 104 3 47 175 138 85 61 48 59 9 163 12 32 73 86 19 101 54 107 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 -0.18 10 0.33 13 0.27 14 0.27 18 0.27 19 0.27 2 -0.18 20 0.57 21 0.27 22 0.42 24 0.3 25 -0.14 26 0.3 27 0.28 28 -0.15 29 -0.15 3 -0.56 30 0.57 31 0.2 32 0.18 33 -0.15 34 0.18 35 -0.14 36 -0.15 37 -0.15 38 -0.14 39 -0.14 4 -0.57 40 -0.15 41 0.14 42 0.14 5 -0.57 6 -0.81 67 0.37 68 0.37 7 -0.81 73 0.15 74 0.15 77 0.15 78 0.15 79 0.15 8 -0.66 80 0.15 9 -0.8 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 cation 1 9 donor 6 10 11 12 15 16 17 rings 6 25 28 29 32 33 34 rings 6 3 8 22 24 26 27 rings 6 35 36 37 38 39 40 rings 6 6 7 13 14 18 19 rings 42 1 0 1 0 0 0 0 1 2