10926295 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 55 56 57 58 59 8 8 8 8 8 6 6 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 1 1 1 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 15 15 16 16 16 17 18 18 18 19 19 19 20 20 20 20 21 21 22 22 22 23 24 24 24 6 50 7 54 16 58 25 59 25 7 8 26 15 27 12 28 29 10 11 30 31 13 32 33 14 34 35 14 36 19 37 38 39 17 40 17 18 41 44 21 42 43 47 48 49 22 23 45 46 23 51 24 52 53 55 25 56 57 1 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 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 6 1 8 7 26 2 1 7 2 6 15 27 1 1 16 3 17 18 41 1 1 12 8 36 14 11 39 1 1 15 7 40 17 44 16 2 1 21 18 51 23 20 55 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 55 56 57 58 59 3.3825 2.5598 -1.3063 0.6546 0.5034 2.5378 1.7068 3.4442 0.8874 -0.4353 2.0268 3.959 -1.5233 3.3293 0.6556 -1.7674 -0.6494 -2.8283 -2.8312 -3.3026 -3.7966 -1.989 -4.0074 -1.2511 0.0405 1.8552 1.243 2.9559 4.3254 0.7331 1.184 -0.7548 -0.2855 2.1914 1.6884 4.8919 -1.1987 -1.6923 3.7759 0.9838 -2.2306 -3.4263 -2.3244 -0.9509 -3.1377 -3.9679 -3.2008 -3.5947 -2.7047 3.8206 -4.356 -2.1883 -1.3249 3.2475 -4.7175 -1.8923 -1.0134 -2.0643 1.506 -1.5373 -3.1374 -1.0262 0.9516 -1.199 -0.9925 -2.1719 -0.2671 2.8945 3.0546 2.3495 1.0549 3.6302 2.2216 -1.781 -1.6758 -2.0483 -0.7843 3.8215 -0.1852 -1.545 -0.6864 -1.2777 0.4076 -0.071 -0.281 -2.686 -0.1615 -0.892 2.2227 3.8663 2.081 3.7162 3.0383 1.4144 1.0546 4.5957 2.9619 3.1322 -1.2514 -2.6129 -0.2984 0.0408 -2.6115 0.7031 0.1501 2.868 4.2333 4.5123 -0.7937 -2.3529 -1.5345 -1.0592 -3.3725 -1.8871 0.7826 1.2343 -0.9336 0.6723 1.1246 -1.0575 -3.3968 4.0088 3.2807 0.1004 -0.4418 -0.9084 -0.4954 -1.25 -1.3613 -0.4249 -0.3425 -0.6255 -1.44 -2.2148 -1.2735 -1.5511 -1.0935 1.3621 -0.685 1.9702 0.6121 2.7428 3.3601 0.5821 0.4101 -1.8803 -1.1097 0.3589 -0.0796 -1.6406 -2.1118 -2.1999 -1.8125 0.1326 0.0627 0.5086 -0.2351 -2.3293 -2.5493 -2.3344 -1.0393 -0.3929 0.7442 2.1683 -1.4847 -0.4262 -1.9332 1.5723 -1.1494 2.6381 1.1879 -0.4111 1.1646 3.5483 2.0653 -3.9988 4.408 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00A6B8D700000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 18.7016 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.961 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10708813 3 18128833016964007941 10816530 23 18271797978502210000 11578080 2 17773287154473139345 12156800 1 17690231055485951953 12539773 59 17487068996500937933 13615921 28 17172041168227437672 19930381 70 17831023790395602223 20600515 1 15697459808979003659 23419403 2 16556182848364079816 35225 105 16127545747772782161 4409770 3 16034969944000720654 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 485.14 6.41 4.38 3.65 0.64 4.81 3.63 -0.84 -1.09 0.17 -2.22 -1.5 -1.32 -0.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 920.403 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 297 Conformer RMSD 7 2009.12.11 1.6 Diverse Conformer ID List 6 2012.02.08 4 28 112 2 109 56 60 14 91 98 9 85 113 117 96 89 5 87 119 1 16 43 81 75 83 7 26 100 11 104 99 48 23 40 111 78 110 84 19 39 95 65 62 105 72 32 57 38 67 116 108 102 71 29 37 33 47 64 94 70 93 3 66 69 50 20 118 36 76 73 90 77 46 53 55 101 54 103 97 80 24 21 68 31 41 59 10 22 86 17 44 88 6 12 25 106 82 34 114 58 30 61 79 63 27 42 51 45 92 115 74 8 13 18 49 35 52 15 107 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.68 11 0.14 12 -0.29 14 -0.29 15 -0.29 16 0.42 17 -0.29 18 0.14 2 -0.68 20 0.14 21 -0.29 23 -0.29 24 0.06 25 0.66 3 -0.68 36 0.15 39 0.15 4 -0.65 40 0.15 44 0.15 5 -0.57 50 0.4 51 0.15 54 0.4 55 0.15 58 0.4 59 0.5 6 0.28 7 0.42 8 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 15 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 1 donor 1 19 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 25 anion 4 20 22 23 24 hydrophobe 5 9 10 11 13 14 hydrophobe 25 3 3 0 3 3 0 0 1 1