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3.8729 4.3344 0.5091 -0.2326 -0.6908 -1.1961 0.7357 0.3886 -0.2527 0.1564 -0.7684 -0.7332 0.4103 1.0747 -1.3421 -1.1966 1.2787 -0.4105 0.3798 -0.1971 -0.3762 -0.3005 1.2923 -0.9098 0.1762 -1.3063 -0.1716 -0.127 -0.0683 0.374 1.5247 0.1997 0.8443 1.7556 -0.473 -1.8437 0.8927 0.1894 -2.3183 -1.2984 1.1386 1.8697 2.2286 1.3543 -1.3635 -1.9817 1.8276 0.2918 -2.1469 -1.6858 -0.3196 -0.4327 0.6487 -0.5583 2.2316 1.0252 -0.6101 2.1691 1.7663 2.4364 -0.0586 -1.457 -2.5194 -1.1294 -2.4648 1.1845 1.7029 -0.0517 0.3815 -0.8481 0.9079 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 035F8B7A00000010 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 155.1793 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.005 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18124312977183074896 10835480 77 18338514119867816173 11421498 54 17059784299306636802 11524674 6 18342458170443512243 11578080 2 17486763350070686954 11719270 70 18340764854239065330 12236239 1 17060621074894960037 12422481 6 18118131491828913306 13140716 1 18268989972603169944 13583140 156 18341048498427553021 15775530 1 17393865281215670021 16114785 44 17627499772852547350 16728300 4 17608064509500018546 19319366 153 17989201538590410182 21033648 29 18336813269278330336 21049683 118 18125132035255317682 21197605 99 18269284615686599983 21623969 137 18411986844856012469 22224240 67 18342175582996042123 22889206 1 18041555828620197410 23559900 14 18121215373279553779 3178227 256 18412547609298996736 4058900 60 18338240366656487776 4340502 62 18341900696572984159 5265222 85 18262531406271735300 59755656 520 18336259124096952094 6376802 90 18042687200868450093 653340 110 17908983549602987586 6669772 16 18341054034176712766 7399639 24 18188768340665628277 9777508 108 18125154089886092394 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 636.61 15.46 5.08 1.38 4.07 5.07 -0.01 -11.79 2.08 -1.73 0.1 1.51 0.04 3.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1361.767 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 352.9 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 16 147 163 123 157 35 193 104 173 68 115 151 121 45 127 189 137 182 88 190 83 14 97 148 146 71 154 156 89 168 100 98 185 73 176 134 177 145 55 102 124 128 150 114 192 31 175 135 76 152 57 149 54 80 184 47 67 75 119 153 143 23 82 178 42 166 122 188 167 126 164 20 26 96 118 87 158 103 144 27 191 58 162 86 63 101 165 30 155 120 72 187 15 105 53 93 91 85 181 171 33 139 48 110 60 111 41 95 142 138 5 107 40 90 24 37 179 183 131 66 13 161 117 106 9 70 129 19 125 136 160 141 36 132 56 49 34 74 140 65 78 22 64 69 130 81 32 180 108 25 133 79 170 99 6 112 169 10 62 29 113 159 92 11 59 174 46 52 4 109 8 44 94 7 18 186 61 28 38 50 116 51 3 77 17 12 21 172 84 2 43 39 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 38 1 -0.36 10 0.37 11 0.37 12 0.37 13 0.41 14 0.1 16 0.31 17 0.08 18 -0.15 19 0.48 2 -0.36 20 -0.15 21 0.14 22 -0.15 23 0.27 24 -0.15 25 0.08 26 -0.15 27 0.08 28 -0.15 29 0.27 3 -0.36 30 0.27 31 0.28 32 0.28 33 0.28 4 -0.84 42 0.15 43 0.15 46 0.15 49 0.15 5 -0.84 50 0.15 51 0.15 6 -0.62 7 -0.62 8 -0.81 9 0.37 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 cation 1 8 cation 3 4 6 13 cation 3 6 7 19 cation 6 14 17 18 24 26 28 rings 6 15 16 20 22 25 27 rings 6 4 5 9 10 11 12 rings 6 6 7 13 15 16 19 rings 33 0 0 0 0 0 0 0 1 4