52940039 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 16 8 8 8 8 7 7 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 2 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 2 3 4 13 31 15 8 9 12 10 11 14 10 16 17 11 18 19 20 21 22 23 13 24 25 26 27 15 28 29 30 1 2 2 1 1 2 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 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 -4.1158 -4.9935 -4.3979 -4.2291 4.8635 -0.12 2.7001 0.8476 0.3478 2.2324 1.7319 -1.4396 -2.5216 4.019 5.0753 0.5232 0.9155 -0.3277 0.3898 2.1859 2.9179 2.0571 1.6641 -1.6627 -1.4723 -2.3797 -2.554 4.2508 4.1138 6.1101 -4.9176 -0.108 0.9826 -1.4331 0.1907 -1.0285 -0.117 0.3854 -1.2187 1.0272 -0.76 1.4867 -0.5552 0.4005 0.8241 -0.0769 -2.0416 -1.6146 1.8823 0.7747 -0.504 -1.6095 2.3096 1.8822 -1.5432 -0.679 1.4189 0.4257 1.8272 0.8426 0.1798 1.9158 -0.1681 0.6689 0.353 -1.5841 -0.8985 0.3693 -0.022 0.2981 -0.4226 0.7681 0.0485 -0.0809 0.3941 0.4302 -0.1539 0.9468 -0.7243 -0.3174 -1.4909 1.8357 0.6726 -0.5998 1.0711 0.3431 -1.1714 0.0223 1.4889 0.052 1.5214 0.1327 0.3594 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 0327CD0700000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 18.8974 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.652 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10354089 29 18333736805910390769 10680689 15 17458345251953003577 10912923 1 13623524662545428637 11401426 45 18409443709073893088 11471102 20 18408319999779790880 12236239 1 17989207049349805929 13675066 3 18271523195025568944 13690532 89 18341897398312283928 14251718 22 17822013141934131662 14911166 2 18333453149269479046 14993402 34 18411415115989490066 15788980 27 17275385412952205229 17834072 33 17846778537764782532 17834072 8 18408882932009887965 17834076 25 16081088173253179954 18186145 218 18334289885986657153 200 152 18060700597996021609 20645477 70 18272093782022017670 21267235 1 18337117851600462995 23402539 116 16988560195512856369 23402655 69 18261101942534934781 23557571 272 17531247214743656359 23559900 14 18129941299584844016 23590187 198 16630531717238453326 265663 24 17132113550231589116 3545911 37 18408041802116289241 4047638 21 11963392942967567820 42788 4 18343584048817028472 4990 188 18413112753685255102 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 279.1 11.36 1.29 0.89 2.31 0.01 -0.18 0.5 -1.19 -0.14 0.07 0.35 0 0.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 533.951 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 171.3 Conformer RMSD 7 2011.04.04 0.8 Diverse Conformer ID List 6 2012.02.08 1 19 2 21 18 20 12 7 26 22 5 29 27 11 6 8 16 25 13 15 10 28 14 23 24 30 9 17 4 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 17 1 1.38 10 0.27 11 0.27 12 0.27 13 0.11 14 0.33 15 0.45 2 -0.68 3 -0.65 30 0.06 31 0.5 4 -0.65 5 -0.57 6 -0.81 7 -0.81 8 0.27 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 cation 4 1 2 3 4 anion 6 6 7 8 9 10 11 rings 15 0 0 0 0 0 0 0 1 2