3108493 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 17 17 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 19 19 18 20 9 10 11 9 11 14 10 11 15 9 10 12 13 21 16 17 22 23 24 25 26 27 18 28 19 29 20 20 30 1 1 2 2 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 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 -4.3078 -5.647 2.3525 -0.1892 4.4565 3.4209 2.1318 1.0117 2.3047 0.9008 3.4121 -0.1166 -1.4792 4.7393 2.0872 -2.1794 -2.0424 -3.4718 -3.3347 -4.0494 -0.0895 5.2482 4.686 5.325 1.0854 2.7782 2.4163 -1.7249 -1.4958 -3.7695 0.3629 0.7801 -2.6288 1.3469 1.5231 -0.5544 1.4572 -0.6871 -1.4017 0.7878 0.8618 -1.4125 -0.8718 -1.1762 2.9172 -0.5438 -0.6973 -0.0301 -0.1834 0.1501 -2.4989 -0.7881 -2.2655 -0.8966 3.3073 3.3197 3.2502 -0.6866 -0.9534 -0.0497 -2.3209 0.595 -0.1425 0.2224 -0.0404 -0.0992 0.0491 0.0368 -0.0773 0.1103 -0.034 0.0753 0.186 -0.1961 0.0736 -0.9656 1.4416 -0.8593 1.548 0.3975 0.026 -1.0845 -0.2605 0.6856 -0.1224 -0.6739 1.0631 -1.9438 2.3455 2.5354 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002F6E8D00000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 54.0816 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 25.373 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 17632855330908988671 10411042 1 17906739103085179482 11471102 20 18411136948380138494 11543360 7 15410618141851411464 11796584 16 14548475599877172756 12236239 1 17704354360070656363 12403259 415 17821727217787917069 12654215 9 18333445448361442926 13134695 92 18410854326604968476 13140716 1 18266458896387487626 13760787 5 18341891883236750358 14790565 3 17976833300321602028 15196674 1 18411422846877940434 15219456 202 18186803603496598731 15375358 24 18114175345728109566 15653759 3 17240484732006272451 16945 1 18411704300727928690 17349148 13 17704353281590883487 17357779 13 18335416816422069452 1813 80 17699305273653460542 18186145 218 18260824904127578427 19049666 15 17822568288037555707 19433438 15 17775568637311721653 19862831 5 17203611510162632521 200 152 18060415802761716651 20645476 183 17775564273746405159 20645477 56 17894352181358811355 20645477 70 18411420596505234758 21033648 29 17821717343589941149 21267235 1 18340780238775041682 21639500 275 18341326785799622375 221357 26 18336815395724479061 231179 274 18040989661418544328 23175994 123 18262527991588209255 23402539 116 16200142180260356221 23402655 69 18272367594101429733 23557571 272 16877949299920170111 23559900 14 18408885148914781970 25 1 18409165545153016258 2748010 2 18050013491261474122 2838139 119 18269553837506594137 335352 9 18411422795850139958 4072396 5 18336530665336312826 474 4 18341053020305143000 5104073 3 18337670914064454986 57724786 102 18261120702699577837 602551 16 16226340316608319107 7471813 234 17704064097200923096 77492 1 17632859715828037107 8272917 22 18343027648820979247 9971528 1 18130786746606084512 9981440 41 17195143264742303352 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 387.76 10.2 2.08 1.27 3.05 0.69 0.4 1.48 0.83 -2.79 -0.05 2.29 -0.01 0.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 816.703 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 220.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 24 1 -0.18 10 0.62 11 0.69 12 -0.18 13 0.03 14 0.3 15 0.3 16 -0.15 17 -0.15 18 0.18 19 -0.15 2 -0.18 20 0.18 21 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 4 -0.57 5 -0.57 6 -0.42 7 -0.42 8 0.03 9 0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 1.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 5 1 3 acceptor 1 4 acceptor 1 5 acceptor 6 13 16 17 18 19 20 rings 6 6 7 8 9 10 11 rings 20 0 0 0 0 0 0 0 1 1