51692888 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 8 8 8 8 8 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 4 -1 1 1 2 2 3 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 16 16 17 18 18 18 19 19 21 21 22 22 22 23 23 23 11 45 14 47 15 48 20 20 7 8 24 25 9 26 27 10 28 29 11 30 31 12 32 33 13 34 16 35 36 17 38 15 17 37 18 39 20 41 42 40 19 43 44 21 46 22 49 23 50 51 52 53 54 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 11 1 13 9 34 2 1 14 2 17 15 37 2 1 15 3 18 14 39 2 1 13 11 38 17 40 14 2 1 19 18 46 21 22 49 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 -4.6325 -4.4447 -1.7516 6.719 5.8678 -0.3181 -1.436 0.9798 -2.733 2.0683 -3.4243 3.35 -3.7658 -3.6402 -2.4598 4.4583 -3.3408 -1.4562 -0.5269 5.8104 0.808 1.6994 2.1687 -0.647 -0.1141 -1.0886 -1.6341 0.7642 1.3512 -2.5368 -3.4361 1.7016 2.2866 -2.7896 3.1335 3.6975 -4.2653 -4.3957 -2.8414 -2.7262 4.135 4.6428 -1.9899 -0.8898 -5.04 -1.0044 -5.2406 -1.3909 1.3182 1.1894 2.5661 2.7315 2.817 1.3217 -2.9227 2.2006 1.6424 -0.3054 -0.5186 -2.5915 -2.9388 -2.1557 -3.3956 -1.7314 -2.3507 -1.3081 -1.0761 1.4622 2.3465 -0.9179 0.1333 2.6208 3.751 -0.5394 3.7039 2.5108 2.3804 -1.7801 -3.4586 -3.7478 -2.0803 -1.3183 -2.9796 -4.2952 -3.7213 -0.9012 -2.5649 -2.149 -0.4629 -2.1306 1.2849 -1.1549 3.2852 0.1802 -0.0796 -1.7602 2.9197 1.7162 -2.2715 4.7177 1.6742 0.8236 4.6351 1.5917 2.6136 3.2664 1.513 2.2576 -1.149 -0.6032 1.8032 -0.8488 1.2594 -0.061 0.9244 0.6275 0.2485 -0.3637 -0.6419 0.3595 0.0816 0.3243 0.7732 -0.6146 -0.3169 -0.3561 -0.0065 -0.0008 0.119 -0.0592 -1.4993 -0.72 -0.7009 1.5793 1.5769 1.303 1.2492 -0.3497 1.0274 -0.979 -1.0421 -1.5122 1.0244 0.9969 1.2094 0.9639 1.1918 -1.2145 -1.2357 -1.2942 -1.2663 -0.6011 -1.7457 0.1467 -0.7924 1.4226 0.3598 0.2491 0.6041 -1.8124 -1.6167 -2.1828 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 0314C55800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 18.5303 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.803 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10087517 78 18412257355319579090 10429389 16 17842297878006608102 10864689 126 18123469367843107044 1100329 8 18410296904364355061 11135609 187 17976530621181060773 12038231 1 18410012130689113865 13122387 1 17833271913485270785 13615921 28 18341040908771565061 13773456 30 16890023905052461484 14647877 51 18268989963617811024 14765038 42 18056495957888777049 18336668 15 18114185258845049076 19930381 70 17257372371721467219 20765182 5 18410576167448667676 3052486 1 18335695032014344738 373842 8 18122337141549612512 463206 1 18409455794790708321 5047190 69 18341321250731536112 59567204 34 18409735067155538732 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 443.98 11.5 5.7 1.09 16.89 2.24 0.08 -5.08 -1.41 -4.27 -0.02 0.09 0.11 -1.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 837.696 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 273.7 Conformer RMSD 7 2011.04.04 1.4 Diverse Conformer ID List 6 2012.02.08 1 86 62 48 95 30 5 90 78 66 43 56 77 36 42 54 74 16 68 84 18 98 39 50 55 13 100 12 11 80 58 28 19 87 57 75 70 65 99 45 71 79 37 4 24 91 35 53 93 73 88 25 49 7 97 69 29 63 9 6 46 17 82 34 8 38 3 96 23 64 40 32 83 44 72 47 92 41 60 27 76 61 26 33 14 67 31 22 85 10 51 94 81 15 21 89 59 52 20 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.68 11 0.42 13 -0.29 14 0.42 15 0.28 16 -0.11 17 -0.29 18 0.14 19 -0.29 2 -0.68 20 0.91 21 -0.29 22 0.14 3 -0.68 38 0.15 4 -0.9 40 0.15 45 0.4 46 0.15 47 0.4 48 0.4 49 0.15 5 -0.9 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 14 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 23 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 20 anion 23 3 3 0 2 2 0 0 1 1