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2.202 1.9437 1.0766 0.262 -0.8428 -0.3936 -0.1566 0.7973 2.0793 -0.3153 0.8902 1.9393 -0.2524 -0.0543 -1.3268 0.6798 -0.3485 0.4541 -0.9451 0.2351 -1.3808 -1.3436 0.6632 -0.2244 0.468 -0.931 0.6006 -0.8016 -2.4175 0.4386 -2.128 1.1571 -0.5722 -0.821 1.4832 -1.4831 0.7511 -1.0755 1.3438 0.0993 -0.692 -1.9218 -1.4562 0.0935 -0.6317 0.9032 -0.0386 2.2394 2.9578 1.1496 1.6739 2.7883 2.3886 -2.1242 1.4868 1.0159 -1.5175 1.2613 -1.6476 -2.1345 1.4421 1.041 -1.4888 1.2116 -0.5612 -3.4466 -1.1729 -0.182 -1.4158 1.8923 2.3244 0.9262 -0.9172 -2.2551 -1.9897 0.2464 -1.5733 -1.6713 -0.9355 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0003403700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 164.5523 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 83.751 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11061554 47 10087635971970445138 12498461 61 18411419513893544155 15247644 1 18407760356767123371 15289351 153 18410857667899867947 15890870 6 18186237346419087434 20105231 36 17988923362686646212 20156587 128 14201388366686386296 20580484 106 17775565334418691138 20609170 92 17531237315677677167 21133665 82 18187082841945413123 212700 22 18412269432546257606 3092352 35 18341894070815182950 4173938 188 16128372705772210583 4353968 344 17530964657298855661 5381727 24 18413109442698025588 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 971.37 58.55 3.08 1.98 131.06 0.31 0.49 35.88 10.44 -1.69 -0.24 -6.56 0.79 -2.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 2082.925 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 544.2 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 29 46 43 54 45 49 13 20 63 3 41 70 56 67 38 10 28 21 14 50 53 59 37 62 39 9 19 61 42 66 34 23 16 5 17 71 35 6 30 52 65 18 24 8 64 68 57 51 22 69 58 27 4 31 40 25 60 15 36 47 48 11 55 44 33 7 26 12 32 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 61 1 -0.18 10 -0.3 11 -0.51 12 0.05 13 -0.34 14 -0.34 15 0.7 16 0.37 17 0.37 18 0.37 19 0.37 2 -0.29 20 0.28 21 0.28 22 0.1 23 0.28 24 0.23 25 0.1 26 -0.14 27 -0.15 28 -0.15 29 0.08 3 -0.56 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.12 37 -0.15 38 -0.15 39 0.3 4 -0.56 40 -0.15 41 -0.15 42 0.69 43 0.18 44 0.24 46 0.45 49 0.04 5 -0.36 50 0.26 6 -0.57 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.84 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 77 0.15 78 0.15 8 -0.84 81 0.06 88 0.15 9 -0.24 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 14.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 16 1 3 acceptor 1 4 acceptor 1 48 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 cation 3 12 13 44 cation 3 12 14 49 cation 5 12 13 14 44 49 rings 5 3 4 15 20 21 rings 5 9 10 11 42 46 rings 6 22 27 28 29 34 35 rings 6 25 30 31 36 37 38 rings 6 26 32 33 40 41 43 rings 6 7 8 16 17 18 19 rings 50 3 3 0 0 0 0 0 1 1