18827 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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 6 23 3 4 10 11 5 12 13 6 14 15 7 16 17 8 18 19 20 21 9 22 24 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 6 1 4 8 18 3 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 1.7646 -0.8213 -2.0869 0.4366 -3.3426 1.7469 -4.6042 2.9731 3.9339 -0.8631 -0.777 -2.0386 -2.1424 0.3961 0.4287 -3.3025 -3.3886 1.741 -4.691 -4.6047 -5.4896 3.0841 2.5924 4.7814 3.889 -1.6777 -0.3232 0.3754 0.3119 -0.2299 -0.2909 0.439 0.4019 0.9935 -1.3877 -0.2572 1.4448 0.2906 0.1916 1.3902 -0.1233 -1.3029 -0.2326 0.3205 1.5091 -0.0085 0.4058 -2.0549 1.4604 1.0207 0.1495 -0.2606 0.2421 0.3377 -0.3855 -0.1903 0.1366 0.3456 -0.3749 -0.0016 -1.3545 0.003 1.3343 1.4286 0.1328 -1.4758 -0.1657 -1.2858 1.2214 -0.0937 -0.3259 1.4283 -0.1946 0.1144 -1.4579 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000498B00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 2.5742 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.372 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 18113899368510023829 12932764 1 17489290976335580825 13690532 89 9151180847928008900 14123238 8 17749391490215642953 14325111 11 18412261710157635887 170605 34 18261110772845296490 17834076 25 18410013243117324509 190213 19 16415761946252890873 20279233 1 17385730183818240171 20645477 70 18340765923591243023 20719005 15 18410855473018344933 21119208 17 17060342937213119084 21293036 1 17346600793809993960 22485316 2 18334573534475373283 23402539 116 12324235101282451627 23402655 69 18272649022187194237 3248919 1 17167875131591580269 42 15 12251897096781496237 449060 50 18260833713100156389 449060 62 18411702084303218844 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 179.35 8.31 1.04 0.69 4.15 0.3 -0.01 -2.26 -0.43 -0.68 0.02 -0.03 -0.03 -0.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 318.57 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 73 80 79 27 8 21 75 72 40 82 11 77 2 59 36 66 23 63 52 81 67 83 54 76 9 57 70 74 62 15 6 5 37 68 14 78 28 4 39 33 65 58 69 71 12 60 49 38 61 56 20 45 42 32 64 22 55 34 16 3 50 17 51 31 19 7 46 10 18 53 41 24 44 47 30 29 35 48 43 26 13 25 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 8 1 -0.68 22 0.15 23 0.4 24 0.15 25 0.15 6 0.42 8 -0.29 9 -0.3 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 5 1 1 acceptor 1 1 donor 1 7 hydrophobe 1 9 hydrophobe 4 2 3 4 5 hydrophobe 9 1 0 1 0 0 0 0 1 1