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3.3923 2.5224 0.5791 2.8664 1.8126 3.2022 4.7942 5.1208 3.6407 4.9821 4.184 5.4666 -0.572 -1.2336 -0.7302 -0.0819 -0.1595 0.7232 2.5056 1.3495 2.4156 3.5094 2.4041 -2.5756 -3.1873 -2.8988 0.6946 -0.6587 -3.1128 -4.2549 -5.2773 -5.7109 0.923 2.2125 1.0432 -0.5004 -1.6395 -0.6535 -1.2226 1.1416 -0.2116 -0.7109 -0.1748 -1.0931 -1.709 -1.8248 1.2166 0.1872 -0.1464 -1.0985 -1.4269 -1.2911 2.2987 0.2754 -2.4663 -0.4326 -2.3192 -0.2747 2.181 3.565 2.3582 -2.0594 -0.0147 0.3485 0.6784 -0.9073 0.8243 1.1542 1.2272 0.5424 -0.207 -1.8793 -2.7964 -2.5059 -2.4478 -0.701 -3.115 -2.1111 -3.0742 -0.9535 0.5419 -0.2107 -3.2187 0.4577 2.1725 1.2851 3.0422 3.6234 3.7265 4.4422 1.5342 2.3306 3.2853 -2.7576 0.9021 0.0761 0.6057 1.4609 1.5988 1.4343 0.5271 0.5834 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017A456700000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 154.2375 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.675 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11578080 2 18337956662834785812 11763715 3 16226594175404661140 12058002 1 17756100653880746892 12156800 1 17824812348093288443 12293681 25 18336527370827306789 12422481 6 18200581618291111770 12788726 201 17894911854110326121 12977781 61 18265876004436615457 13140716 1 18127701434846983605 133893 2 16844139325998521624 13636023 51 18272374200167286763 13692114 37 17972868174045498333 14020679 6 17411346408122697249 14725015 67 18264212426877019731 15664445 248 17971768906333896933 15775530 1 18270103631009453757 18681886 176 17689450698620073245 20028762 73 17478618265910352439 20739085 24 17904486555909813621 20775530 9 18341062834437783327 21033648 29 17773888665391491089 22182313 1 18340757157367767797 22223350 30 18048029671167919771 23419403 2 18130501920901320581 23523788 1 18335687386741119066 23559900 14 18339092570141573647 25222932 49 17026845383528551651 25223398 141 17753910320051045885 35225 105 16978939627999799562 613672 6 18262513836135767503 7288768 16 16339458210392196872 9981440 41 17410438430440179664 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 743.67 9.51 6.65 2.64 8.3 2.72 1.17 9.11 4.2 1.49 -1.7 -2.62 -1.43 4.73 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1620.042 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 416.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 7 9 3 6 1 8 5 11 4 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.11 10 0.36 11 0.06 12 0.06 13 0.44 15 0.57 16 0.57 17 0.57 18 0.69 19 -0.14 2 -0.57 21 0.3 22 0.12 25 -0.15 26 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.08 35 0.11 36 -0.15 37 -0.15 38 0.28 4 -0.57 5 -0.57 51 0.15 52 0.15 6 -0.36 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 7 -0.66 8 -0.42 9 -0.24 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 20 23 24 hydrophobe 4 21 27 28 29 hydrophobe 5 7 10 11 12 13 rings 5 7 9 10 16 18 rings 5 8 11 12 15 17 rings 6 19 25 26 30 31 34 rings 6 22 32 33 35 36 37 rings 38 4 4 0 0 0 0 0 1 4