5280733 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 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 2 2 3 4 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 16 18 18 19 19 20 20 20 20 21 21 22 23 10 48 17 55 17 5 8 24 25 9 26 27 7 10 28 29 11 30 31 12 32 33 13 34 35 14 36 17 37 38 15 39 40 41 42 18 43 16 44 19 45 46 21 47 22 49 22 23 50 51 23 52 53 54 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 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 10 1 6 14 36 1 1 12 8 39 15 16 44 1 1 14 10 43 18 47 21 2 1 19 16 49 22 20 53 1 1 21 18 52 23 20 54 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 1.9618 5.1659 6.3681 -2.3638 -1.2113 3.0406 2.9038 -3.5104 -0.5148 1.7432 4.1905 -4.641 0.5912 1.2703 -4.6736 -3.5974 5.3577 0.0818 -4.1028 -2.6045 -0.2958 -3.6802 -1.4793 -1.9484 -2.7652 -0.4675 -1.598 3.3773 3.8308 2.1022 2.6141 -3.9153 -3.1497 -0.1014 -1.2445 0.9623 4.0576 4.4507 -5.4596 0.1965 1.0544 1.3701 1.9775 -5.5276 -2.6882 -3.2911 -0.618 2.2 -4.8969 -2.2064 -3.0821 0.4177 -4.1704 -1.6657 5.929 2.2321 -0.003 -0.3947 -2.8141 -3.4284 0.5262 -0.6063 -2.2224 -2.4851 1.3154 -1.4142 -1.7054 -3.1528 2.0431 -0.4654 0.5604 -0.5658 1.8921 1.7515 1.5848 2.65 2.1891 2.5128 -2.0381 -3.5902 -3.8196 -4.2934 0.1065 1.2251 -1.2836 -0.1977 -3.0054 -1.4461 -1.6309 -2.0821 0.622 -2.2202 -1.8876 -2.3862 -3.9821 -2.4325 -3.5443 2.7651 -0.181 0.1454 0.9123 1.1782 1.7135 2.3201 0.6571 1.2663 3.37 3.0714 3.1463 0.5501 -2.6235 1.5147 -0.3736 -0.7926 0.0109 -1.3165 -0.2927 0.0345 0.9945 -1.5513 -0.1428 -0.8078 1.7967 -0.3191 -1.3175 -1.1171 0.2961 0.2867 -0.3559 1.6971 1.4594 0.8411 2.0787 -1.4479 -1.4575 -0.6944 0.5645 -2.2738 -1.0126 -0.6087 0.6821 0.6887 0.7148 0.4468 1.7049 -1.8876 0.5874 -1.0966 -1.0239 2.392 2.4782 1.1347 0.0882 -1.9278 -0.6839 -2.1112 -0.1311 -3.4109 -0.8381 1.2813 2.6341 1.8514 1.2497 2.9445 1.7869 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005093DD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 15.1888 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.579 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10708813 3 18262236616949381831 12712778 12 18341036501924278146 12788726 201 18198644287144594950 13111901 51 17607823991099574164 1361 2 15670115641907001269 13615921 28 18201140131764583045 13947920 75 18409165485862471930 14251740 79 18408604798802842699 14840074 17 18116436938109622952 14931854 50 18338786845732044031 15297060 5 17916304944292938419 16120349 306 18266741272906390947 161222 10 18196954187617666292 20765182 5 18341891870525915256 5326457 24 18189334731273306684 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 455.72 11.19 4.4 1.95 11.22 1.85 0.01 2.17 2.15 -3.29 -1.51 0.11 -0.95 -2.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 861.425 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 279.2 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 28 46 7 132 33 123 95 143 88 56 104 93 66 61 30 113 22 120 117 50 54 74 6 63 105 131 135 38 20 129 44 83 58 55 21 122 75 107 121 39 45 3 62 85 35 90 138 86 144 65 108 11 26 36 139 79 145 130 97 49 2 82 24 111 14 40 134 89 72 91 127 100 118 59 128 17 119 137 133 12 84 112 99 8 110 77 81 57 101 92 9 53 5 126 114 69 37 15 140 13 31 52 116 23 67 27 96 136 48 142 70 124 103 25 43 146 47 73 94 41 10 125 141 19 64 68 102 115 76 109 16 106 42 60 78 98 87 18 51 29 80 71 4 32 34 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.68 10 0.42 11 0.06 12 -0.29 14 -0.29 15 -0.29 16 0.28 17 0.66 18 -0.15 19 -0.29 2 -0.65 20 0.28 21 -0.15 22 -0.29 23 -0.29 3 -0.57 39 0.15 43 0.15 44 0.15 47 0.15 48 0.4 49 0.15 52 0.15 53 0.15 54 0.15 55 0.5 8 0.14 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 7 1 1 acceptor 1 1 donor 1 13 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 17 anion 5 4 5 8 9 12 hydrophobe 23 1 1 0 4 4 0 0 1 1