8141 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 26 27 28 29 6 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 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 2 3 10 11 4 12 13 5 14 15 6 16 17 7 18 19 8 20 21 9 22 23 24 25 26 27 28 29 1 1 1 1 1 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 26 27 28 29 0.0054 -1.2542 1.2725 -2.5204 2.531 -3.8112 3.7972 -5.0715 5.0513 0.0102 -0.0054 -1.2571 -1.2506 1.2578 1.2934 -2.5276 -2.4994 2.5201 2.5357 -3.8025 -3.8484 3.8099 3.8043 -5.1337 -5.9605 -5.0868 5.9443 5.0914 5.0852 0.3734 -0.4959 -0.4828 0.3636 0.3861 -0.4572 -0.47 0.3935 0.3894 1.0027 1.0461 -1.1559 -1.1375 -1.1275 -1.1406 0.9966 1.0392 1.0291 1.046 -1.1007 -1.1205 -1.1145 -1.126 1.0248 -0.2441 1.0419 -0.2433 1.037 1.0215 -0.0388 -0.027 -0.0038 -0.0289 0.0182 0.0143 0.0192 0.0397 0.007 -0.9371 0.8275 -0.9027 0.8624 0.8834 -0.8812 -0.9249 0.8353 0.9068 -0.858 0.9022 -0.8581 0.9058 -0.859 -0.8522 0.0694 0.9213 0.0092 0.8886 -0.886 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001FCD00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 -5.8383 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.149 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 18410856563934776354 14123238 8 18411136943705356582 15501527 16 18337110056483052277 17834072 33 18059291075375703692 17834076 25 18410856563934763363 18342897 14 18413670209974584665 20645477 70 17917436359280654406 20719005 15 18410573985162013638 20828058 44 17894633681741426579 22485316 2 18409164415550477443 23402539 116 18272363179233771653 366044 4 18409166619153738403 42788 4 18410856559639822053 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 185.22 11.3 0.8 0.62 0.21 0.02 0 -1.1 0.17 -0.01 0 0 0 -0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 319.695 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 124.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 47 26 87 17 67 52 59 39 9 78 72 31 75 89 38 3 69 50 8 34 6 41 30 2 23 79 43 88 46 62 76 81 42 13 32 15 18 5 77 84 4 35 85 19 27 57 24 7 11 74 21 64 66 14 53 56 60 82 20 10 70 16 37 55 83 45 12 22 63 65 36 73 68 33 80 51 28 49 86 25 40 61 58 29 44 71 54 48 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 0 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 1 8 hydrophobe 1 9 hydrophobe 9 0 0 0 0 0 0 0 1 1