8093 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 8 3 4 10 11 5 12 13 6 14 15 7 16 17 8 18 19 20 21 22 9 23 24 25 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 2.8117 -1.0154 -2.2396 0.2846 -3.5378 1.5254 -4.7557 2.8176 4.1092 -1.0499 -1.034 -2.2328 -2.1895 0.3084 0.3006 -3.5414 -3.6056 1.5007 1.5483 -4.7995 -4.7346 -5.6728 4.9555 4.1561 4.1663 1.3465 -0.5985 0.3189 0.209 -0.4829 -0.6763 0.4273 0.1154 -0.6593 -1.2936 -1.2023 0.9077 1.0286 0.8089 0.919 -1.0851 -1.1774 -1.2904 -1.3426 1.023 1.1119 -0.1667 0.0332 -1.2721 -1.2922 0.0264 -0.0165 -0.0511 -0.0676 0.0388 -0.0058 0.038 0.0109 0.0268 -0.864 0.899 -0.9765 0.7838 -0.9861 0.7691 0.9548 -0.8065 0.9013 -0.8752 -0.8794 0.892 0.1015 0.0225 0.9302 -0.8621 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001F9D00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 -0.1889 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 18411700989260540707 12932764 1 17168410645188575598 14123238 8 10591757684284322515 14325111 11 18410855486119648079 17834076 25 16226048877423512471 190213 19 17275388707113038903 20645477 70 18269836428383303479 20719005 15 18410575089390712291 21119208 17 18202283593344273159 21293036 1 12463569577829043159 23402539 116 17846771889171193837 42788 4 18410856551049861479 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 179.35 9.1 0.96 0.61 3.83 0.13 0 0.31 -0.21 -0.45 -0.01 0.03 -0.01 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 318.919 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 117.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 96 27 95 32 85 47 5 23 94 21 7 82 97 46 4 15 53 98 67 45 22 75 99 31 41 61 2 18 73 58 39 9 54 68 64 59 89 10 69 6 55 71 17 86 81 66 51 25 93 72 74 78 33 57 19 70 3 84 34 65 38 49 50 28 26 44 87 35 92 8 11 83 79 90 16 14 62 91 24 76 12 60 80 88 43 40 13 37 77 56 48 29 42 36 20 52 30 63 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 4 1 -0.57 6 0.06 8 0.45 9 0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 1 acceptor 1 7 hydrophobe 5 2 3 4 5 6 hydrophobe 9 0 0 0 0 0 0 0 1 3