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-0.9032 0.4386 -2.146 -1.5833 -0.2598 0.3652 0.6899 0.9787 1.4551 -0.6445 -0.4152 -0.9113 1.2276 -0.1907 -1.0055 0.3907 0.6252 0.0514 0.5431 -1.1827 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039C285100000011 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 83.2588 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.673 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11578080 2 16807552982701286677 11646440 116 18272942634351249721 12107183 9 18334564717287654682 12596602 18 16733273455208405872 12633257 1 18261387918916881422 13150687 139 18343585114154333935 13402501 40 18410854360743712772 14251764 30 9007053565218738891 14251764 38 18409455764773481573 14466204 15 18336826381881452552 14725015 67 18411410705211824697 14739800 52 18336252453849068570 15183329 4 18335420153601414152 15238133 3 18261117400501879108 15537594 2 11530483354617506952 1813 80 13326852219268093427 20197701 30 18410292506049163023 20715895 44 18412825789655853168 21033648 29 18261403242653298744 21197605 99 18272650194554893900 21298829 104 18272375247849936473 22393880 68 18196380221141787037 23227448 37 18270963552482081815 23559900 14 17837205974869811695 2838139 119 18271800216100153180 351380 180 18410294722251956461 392239 28 18336559321342469315 437795 96 18055620970520396008 508706 21 18335431140233070165 6138700 20 18409448055343497800 6328613 192 18260841436158522692 6371009 1 18409442596419296941 6371380 46 18336272237344893230 653340 110 18196370321485613608 6669772 16 16987130924722459648 67856867 119 18118679920835900091 9981440 41 18187371995806814883 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 542.79 14.17 4.3 1.12 3.51 1.63 -0.08 -7.27 -0.41 -1.78 -0.42 0.19 0.54 1.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1127.836 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 308.9 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 17 155 36 39 90 126 1 114 154 177 83 164 175 40 162 84 135 19 86 118 145 132 109 75 48 131 26 170 9 55 107 76 128 59 179 174 80 172 30 160 163 171 153 117 95 143 103 41 72 85 112 12 43 159 152 125 81 13 104 148 147 100 78 35 56 7 97 166 116 24 50 156 68 71 144 130 62 102 105 182 64 176 108 31 33 14 169 25 42 99 93 150 51 161 5 146 44 167 137 23 15 32 57 96 54 101 168 149 94 89 140 178 28 16 91 121 22 157 20 6 34 60 122 158 180 53 67 79 120 11 92 70 66 47 18 4 38 165 8 2 82 49 74 58 181 139 136 52 133 27 142 141 10 173 88 129 127 124 98 65 73 3 87 63 123 21 138 37 119 46 29 113 77 115 69 151 106 45 111 134 110 61 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 34 1 -0.57 11 0.57 12 0.44 13 0.54 14 -0.14 15 0.09 16 0.08 17 -0.15 18 0.08 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.28 28 0.28 3 -0.36 37 0.37 38 0.37 4 -0.36 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.73 6 -0.73 8 0.36 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 3 7 9 10 hydrophobe 6 14 16 17 20 21 22 rings 6 15 18 19 23 24 25 rings 28 1 0 1 0 0 0 0 1 4