2905 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 8 8 8 7 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 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 15 16 16 17 17 18 19 19 20 20 20 21 21 21 5 31 12 15 12 19 20 21 6 7 10 8 22 23 9 24 25 9 26 27 28 29 11 12 30 13 14 16 32 17 33 19 34 35 18 36 18 37 38 39 40 41 42 43 44 45 46 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 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 10 5 11 12 30 3 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 2.2917 -1.5573 -0.5392 -5.233 1.8615 3.0777 1.3843 3.7584 2.6749 0.8011 1.2974 -0.4825 1.998 1.03 -2.8357 2.4526 1.4845 2.1958 -3.911 -6.2687 -5.4804 3.7782 2.779 0.8282 0.7604 4.2074 4.564 2.941 2.5634 0.5257 2.9692 2.1922 0.4977 -2.9409 -2.8586 3.0039 1.2885 2.55 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ncbi.nlm.nih.gov 2012.11.26 10693767 8 18131362890657342390 11045515 52 18118974585239867124 11265709 11 18196659497169263598 11405975 8 18410576172292098859 11475781 23 17024561548698615279 12617007 42 18341616962533283230 12730499 353 18194133025870510059 13004483 165 18051965931617907470 13009979 54 17702680830047384595 13134695 92 18341888546031408684 13294875 104 17986670579109471504 13533116 47 18413110585301698955 13590594 115 18193850232139172169 13681431 1 18409455747925265608 13878862 14 18264466465887162525 13911987 19 18118714113397591726 13955234 65 18340490062115156667 14170010 4 18412258445565902537 14178000 15 18341613659629650768 14955137 171 18412821409037150770 15502722 9 18339364175066770289 16988056 13 18334005065125773165 17134986 127 18122066669741108732 17539 30 17618223906049697790 17844677 252 18411143516065674517 17868525 174 18266736879682802585 1813 80 17987525801080821254 18785283 64 18334855081912659588 18915476 22 18193295171902952107 20369508 70 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18271518693968460019 9981440 41 17979345692415859913 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 409.58 9.43 4.38 1.17 23.95 1.58 -0.15 -2.48 2.57 -7.23 0.02 -0.28 0.36 0.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 848.773 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 235.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 40 48 131 123 6 44 135 107 151 2 124 52 100 125 31 96 114 136 105 15 158 144 152 133 157 73 33 47 122 77 116 154 41 121 43 12 113 112 92 99 13 115 68 108 134 139 7 46 34 85 106 109 80 101 60 55 120 10 45 78 36 87 75 146 79 104 24 4 26 28 39 149 148 58 137 160 156 38 64 111 35 126 88 86 130 72 11 145 93 51 18 150 97 8 59 159 102 50 143 117 3 62 76 95 153 29 140 61 142 16 138 9 69 54 17 53 5 81 91 127 132 119 128 57 118 63 84 25 129 56 19 32 74 30 71 147 27 20 82 90 66 21 37 89 14 23 70 110 42 155 65 161 22 141 67 103 49 83 98 94 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 23 1 -0.68 10 0.2 11 -0.14 12 0.66 13 -0.15 14 -0.15 15 0.28 16 -0.15 17 -0.15 18 -0.15 19 0.27 2 -0.43 20 0.27 21 0.27 3 -0.57 31 0.4 32 0.15 33 0.15 36 0.15 37 0.15 38 0.15 4 -0.81 5 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 1 acceptor 1 1 donor 1 3 acceptor 1 4 cation 5 5 6 7 8 9 rings 6 11 13 14 16 17 18 rings 21 1 0 1 0 0 0 0 1 1