3033821 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 32 33 34 35 36 37 38 39 40 41 42 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 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 2 3 3 3 4 4 5 5 5 6 7 7 8 8 8 8 9 9 9 10 10 12 12 13 13 13 14 15 15 17 19 20 20 20 21 21 21 22 22 23 23 24 24 25 6 11 18 13 15 18 11 14 12 17 19 14 16 19 9 10 11 26 10 27 28 29 30 16 18 20 21 31 16 17 22 23 32 33 34 35 36 37 38 24 39 25 40 25 41 42 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 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 31 32 33 34 35 36 37 38 39 40 41 42 -4.2208 -0.6615 1.6629 -2.6324 1.4794 -3.0066 -0.2353 -4.9678 -5.8909 -4.8148 -3.9106 0.3485 1.7971 -2.1188 2.8549 -0.6949 2.764 0.3708 1.0758 1.1794 1.1345 4.1378 3.9046 5.2804 5.1641 -5.3824 -5.7725 -6.915 -5.1161 -3.9766 2.8228 1.7598 1.5967 1.4023 0.0916 0.0458 1.5219 1.3521 4.3447 3.846 6.2652 6.0561 1.5148 -1.4114 -1.3135 0.2007 1.4692 2.1826 2.8856 -0.6757 -1.2249 -2.0947 0.3578 0.696 -2.7671 1.3448 -0.5015 1.5957 0.9052 -0.7434 2.7777 -3.3116 -3.3806 -1.0714 1.7135 -0.2671 1.1194 -0.5261 -0.8976 -1.4309 -2.8847 -2.3498 -3.119 3.6139 -2.8049 -4.3803 -3.2151 -3.284 -2.9277 -4.4541 -2.1322 2.7966 -0.7264 1.7377 -0.3856 -0.1168 -0.0617 0.4901 0.0354 -0.5896 0.0509 0.6674 -0.383 0.1981 0.2559 -0.0175 -0.1115 -0.0465 -0.0059 -0.0071 0.0427 -0.0695 0.075 -1.3964 1.1178 0.0021 0.0966 0.0561 0.103 1.6579 -1.4088 -0.0961 0.8754 -0.4392 -0.1042 0.1207 -2.2738 -1.4954 -1.4395 1.1294 2.0374 1.1631 -0.0308 0.1341 0.0616 0.1448 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002E4ADD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 58.8779 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.719 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 18259984889896809350 10616163 171 18339923701757384805 108634 29 18260562129233350762 10906281 52 18189639239879615465 10967382 1 18411136901394052004 1100329 8 18196652023625195890 11135609 12 17750532822303893251 11421498 54 17203338779486577771 11488393 25 17630625422338682598 11578080 2 16952520282907437143 11963148 33 18335414720621447635 12293681 25 17897191102743399083 12596602 18 17203333342379325137 12839892 36 18337939109292442842 12969540 37 18048318838700687134 13140716 1 18123192561205255241 13402501 40 18334580187253348443 13862211 1 18410291423817033554 14223421 5 18122344571484065372 14787075 74 18408888455316783370 14790565 3 18339085994372849308 14863182 85 18338812164242383390 15196674 1 18410293596849244480 17349148 13 18040440983557240040 17492 89 18194118521323593218 17909252 39 17843984550039001294 18681886 176 18408884062441472040 19591789 44 18411417340877416980 20028762 73 18058729246541220079 20261772 1 18201717392153460399 21197605 99 18196659716086534347 21267235 1 18411426115674918324 21421861 104 17899417480608073192 21673915 165 18411701019314989639 221490 88 18266745688022280271 22393880 68 18265337209368789206 23558518 356 18047486525599051952 23559900 14 17978221665183257922 338550 245 18264209282189845174 34934 24 18339074874670221861 350125 39 18266741461795592461 392239 28 18410862022922651650 4280585 95 17619069430597875038 463206 1 18267868461862902811 474229 33 18410856594173789650 5104073 3 18340484474083467984 59755656 215 18334289873318059111 9709674 26 18051693239732558173 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 477.84 11 3.69 0.79 7.95 1.57 -0.04 1.08 0.38 -0.67 -0.22 0.06 0.45 0.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1062.946 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 257.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 4 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.02 10 -0.2 11 0.39 12 -0.24 13 0.3 14 0.52 15 0.12 16 0.23 17 -0.02 18 0.71 19 0.04 2 -0.57 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.1 27 0.1 28 0.1 29 0.1 3 -0.48 30 0.1 32 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 5 0.33 6 -0.41 7 -0.57 8 -0.01 9 -0.2 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 3 13 20 21 hydrophobe 3 4 6 14 cation 3 5 7 19 cation 5 1 4 6 11 14 rings 5 5 7 12 16 19 rings 6 15 17 22 23 24 25 rings 6 3 5 12 15 17 18 rings 25 0 0 0 0 0 0 0 1 1