123831 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 8 8 7 7 7 7 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 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 13 13 13 14 14 14 11 32 11 9 22 23 10 12 12 13 14 12 30 31 8 9 15 16 10 17 18 11 19 20 21 24 25 26 27 28 29 1 1 2 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 1 1 9 3 7 11 19 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 -4.3889 -4.0695 -3.1905 1.5204 3.7509 3.2225 -1.3405 -0.8391 -2.7341 0.5356 -3.7773 2.7611 5.1624 3.387 -0.6361 -1.3631 -1.5403 -0.7974 -2.6908 0.4831 0.8088 -4.0673 -2.5196 5.7744 5.567 5.286 2.9396 2.6675 4.2517 2.6002 4.1953 -5.0698 -0.4836 -0.8089 1.9565 -0.2056 0.522 -1.6867 0.4003 -0.7916 0.8695 -1.2753 -0.2262 -0.4682 0.3069 1.8909 1.2371 0.1066 -1.63 -0.5025 1.2243 -1.5866 -2.1447 2.3338 2.7233 1.1908 -0.5124 0.0697 2.3987 1.8972 2.4754 -2.4739 -1.8504 -1.1848 -1.2116 1.0111 0.717 -0.2496 -0.0967 0.5125 0.298 -0.5305 -0.1458 -0.0805 -0.0252 0.0476 0.2147 -0.461 0.2134 1.356 -0.4515 -1.588 -1.1821 0.9697 -0.6907 0.359 0.6858 0.0062 -0.3886 1.2765 0.3994 -1.2867 -0.7922 0.6572 0.7421 -1.1268 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001E3B700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 26.6569 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.579 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 114248 4 15769774680332239262 11615757 297 17846784022153079353 124424 183 11602823510290571403 12815109 37 8790889571061586982 14123238 8 17917709115040762654 14325111 11 18411983520472223535 17802600 8 18410287025834319668 18186145 218 18261960639314337126 200 152 18412254039641405711 20279233 1 15936411121729413450 20645477 56 17846495980651362182 20645477 70 18335412422713243038 21524375 3 18410574002716656670 21652331 79 18412545443870776616 22959321 54 18339643446730955152 23402539 116 18060413612339075332 23402655 69 18272086063285025332 23557571 272 16845298228555113133 351380 180 18259700103653320256 449060 50 18187367661841732798 58051976 378 18343584053170440566 6333272 397 18335142024504057378 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 256.45 10.51 1.62 0.82 1.85 0.47 -0.04 1.42 0.35 0.48 0.12 -0.6 -0.03 -0.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 483.163 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 159.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 122 110 28 64 22 100 81 3 40 56 83 109 55 128 38 130 112 93 126 95 12 86 125 5 16 74 33 37 103 79 119 48 98 129 62 72 132 99 85 77 131 124 32 127 8 67 75 54 111 87 25 29 91 80 102 113 121 69 6 46 10 89 90 23 71 60 20 51 116 61 13 118 123 47 104 82 4 7 73 50 108 57 68 94 15 65 42 66 106 18 96 2 53 63 78 27 11 14 101 52 34 58 117 17 70 43 59 115 26 120 36 19 9 97 30 88 44 107 21 92 49 35 105 84 24 31 76 45 114 39 41 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.65 10 0.25 11 0.66 12 0.55 13 0.37 14 0.37 2 -0.57 22 0.36 23 0.36 3 -0.99 30 0.4 31 0.4 32 0.5 4 -0.7 5 -0.79 6 -0.85 9 0.33 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 7 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 6 donor 3 1 2 11 anion 4 4 5 6 12 cation 14 1 1 0 0 0 0 0 1 2