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Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11513181 2 17557966382597066054 12156800 1 14217826177122287356 12422481 6 17773877507013637099 12633046 712 16951942017443730515 131258 43 18192445086865767942 13726171 33 17556873729573274596 15721738 202 17676497163359898297 15815584 197 18198343949553131863 19315092 285 16660637440828863369 19319366 153 18263928911093575990 20764821 26 18124009472232361222 22121540 332 17176043643829357275 4144715 1 17677326088033010677 57527358 35 17168147815150155557 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 955.57 13.44 5.67 4.06 24.31 2.69 2.68 -6.09 -11.89 -3.51 1.94 2.01 -3.02 -2.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 2090.822 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 516.7 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 38 20 15 21 18 11 35 43 14 31 22 19 6 41 16 39 7 12 13 4 26 9 8 42 29 33 2 3 36 44 17 23 5 37 34 27 40 32 10 24 25 30 28 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 50 1 -0.56 10 0.42 12 0.34 13 0.28 15 0.2 16 -0.12 17 0.45 18 -0.29 19 0.14 2 -0.36 22 0.47 23 0.08 24 0.09 25 -0.29 26 -0.14 27 0.08 28 -0.12 29 0.08 3 -0.57 30 0.03 31 0.28 32 0.14 33 -0.18 34 0.71 35 0.42 36 -0.29 37 -0.29 39 0.66 4 -0.57 41 -0.28 42 0.14 43 0.06 44 0.14 45 0.14 46 -0.29 47 -0.28 48 0.14 49 0.14 5 -0.23 54 0.15 6 -0.36 63 0.15 69 0.15 7 -0.65 70 0.15 71 0.15 77 0.5 8 -0.57 89 0.15 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 17 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 32 hydrophobe 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 10 1 10 11 12 13 14 15 16 17 18 rings 3 13 20 21 hydrophobe 3 41 44 45 hydrophobe 3 47 48 49 hydrophobe 3 7 8 34 anion 6 2 10 16 22 23 24 rings 6 23 24 26 27 29 30 rings 6 6 29 30 33 35 37 rings 49 5 1 4 1 1 0 0 1 4