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8.5264 5.7237 6.8935 5.2616 -0.5649 -0.2511 0.4693 1.581 2.092 4.6839 1.0088 2.9957 0.2637 8.7608 -2.1211 -1.432 -4.1692 -3.4488 -3.2386 -0.5152 -4.9923 -2.396 -5.8865 -6.2335 -7.3954 -7.7678 -8.3488 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.02 02A6F3DB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 165.7756 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 65.975 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10462385 53 15967562566903732999 10974685 15 15314253429473556140 13111901 137 16251571896430987100 13165054 342 14939891766472290439 1361 2 15104553755890737438 13811026 1 15675102360808667938 15361156 5 15454986747425974996 15721738 202 13242910304471549404 15781502 593 15454702983062857689 15968369 153 15024326790152271021 15968369 26 14597886488144920789 15975801 100 14222405376425957276 16993438 75 16032579932165225623 17909252 39 14751025540048859230 18608769 82 15459772930194551500 19311894 1 15115562891100363726 20764821 26 15887059680024517254 21792965 78 16115064234209850506 3383291 50 15099479466462211015 354706 132 16034273068840863300 3918712 181 15236841274159187980 86090 222 14813780157693491709 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 856.23 18.91 5.04 2.7 3.14 0.33 0.71 -5.14 -8.83 4.09 0.79 -0.08 1.79 3.49 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1847.613 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 465.9 Conformer RMSD 7 2009.12.02 1.2 Diverse Conformer ID List 6 2012.02.08 1 92 16 87 59 75 72 18 23 88 15 20 83 78 103 60 28 55 70 54 8 46 77 82 96 24 95 26 67 49 101 56 62 51 99 105 93 66 52 13 91 61 44 14 80 3 50 69 7 57 102 2 48 73 68 89 33 25 86 27 22 45 42 94 100 74 9 36 63 90 85 10 6 32 30 84 47 104 37 43 19 5 76 53 4 58 31 71 64 81 97 17 79 21 41 40 11 38 65 35 98 12 106 29 39 34 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 59 1 -0.36 11 0.28 12 0.3 13 0.27 14 0.3 16 0.54 17 0.08 18 0.09 19 0.28 2 -0.57 21 0.41 22 0.27 23 0.12 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.54 31 -0.15 32 -0.15 33 0.08 34 0.09 35 -0.15 36 -0.15 37 0.08 38 0.16 39 0.16 4 -0.17 40 -0.15 41 -0.15 42 -0.15 43 -0.15 44 -0.15 5 -0.57 6 -0.66 65 0.15 66 0.15 67 0.15 68 0.37 69 0.4 7 -0.81 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.55 80 0.15 81 0.15 82 0.15 9 -0.62 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 12 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 cation 1 8 donor 1 9 acceptor 6 17 18 23 24 26 27 rings 6 25 28 29 31 32 33 rings 6 37 40 41 42 43 44 rings 6 9 34 35 36 38 39 rings 44 3 3 0 0 0 0 0 1 2