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-1.6362 1.4785 -0.3503 1.2074 1.608 -0.5825 -0.6048 1.7423 1.8054 3.0956 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00510B2E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 245.7473 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 92.862 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 18338528512397488835 11421498 54 18413107243157948411 11456790 92 18339624682783471114 11578080 2 14763474176924441722 11828532 37 18054789748794062847 12422481 6 17823132324839261940 13560911 43 18187644743420678313 13726171 33 17489316239660602561 13782708 43 16009028315915687330 13811026 1 17489867125208897008 14118638 360 18410854335448552487 14856354 85 18270122435157277159 15183329 4 18408042926791157134 15200665 1 17750528449648215907 15721738 202 18333450959047213379 16112460 7 18187933940527074108 18608769 82 18201715210959238763 23569943 247 17607231074906433138 3493558 16 18125715931728025296 469060 322 18334585668175112137 77296 10 18200880564988663946 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 939.74 18.3 3.6 2.8 4.38 0.94 0.4 -0.83 -1.05 2.39 1.48 -1.13 -1.04 -1.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 2067.03 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 498.6 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 22 16 14 9 13 23 8 3 19 10 15 18 12 4 7 21 6 11 20 2 5 17 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.68 10 -0.57 11 -0.81 12 -0.24 15 0.27 17 0.28 19 0.28 2 -0.68 20 0.28 22 0.28 25 0.28 27 0.27 29 0.28 3 -0.56 31 0.28 32 0.27 33 0.28 35 0.28 36 0.28 37 0.28 38 0.63 39 0.09 4 -0.56 40 0.12 41 -0.15 42 -0.15 43 -0.15 44 -0.15 45 0.57 46 0.57 47 0.06 48 0.06 5 -0.56 6 -0.56 7 -0.43 71 0.4 72 0.4 8 -0.57 9 -0.57 90 0.15 91 0.15 92 0.15 93 0.15 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 18 1 1 acceptor 1 1 donor 1 10 acceptor 1 11 cation 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 acceptor 1 9 acceptor 5 12 45 46 47 48 rings 6 13 14 21 22 28 30 rings 6 39 40 41 42 43 44 rings 8 11 13 14 15 17 20 21 27 rings 8 13 14 15 16 17 18 19 20 rings 8 16 18 19 23 24 25 26 29 rings 49 14 13 1 0 0 0 0 1 4