69778896 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 8 7 7 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 2 2 3 3 3 4 4 4 5 5 6 6 7 8 8 8 9 9 10 10 12 12 13 13 14 14 15 16 16 17 17 18 11 7 17 11 31 32 5 6 11 7 8 9 10 12 19 20 21 13 22 14 23 16 24 15 25 15 26 27 18 28 18 29 30 2 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 4 6 11 5 7 8 3 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 0.7566 2.6045 -0.3945 -0.4602 0.44 -1.923 1.8986 0.1052 -2.594 -2.6301 0.0405 2.4582 -3.9723 -4.0082 -4.6793 3.8309 3.936 4.5911 0.4307 0.604 -0.9652 -2.0563 -2.1217 1.8688 -4.4947 -4.5588 -5.7523 4.3082 4.4834 5.6627 -0.977 -0.1253 1.6887 -1.2633 2.5949 0.2105 -0.7608 -0.0142 -0.5034 -2.1848 -0.4507 0.2107 1.5518 0.4692 -0.6625 -0.0011 -0.4377 0.6749 -1.0348 -0.0874 -2.8763 -2.4627 -2.3481 -0.6302 0.5462 1.0517 -1.0025 0.1728 -0.6029 1.4248 -1.6553 0.055 2.4645 3.5497 1.4882 0.6789 -0.2842 0.0517 -0.2388 0.0104 -0.1882 -0.6107 1.1527 -1.1706 0.5008 -1.0011 1.114 -1.2095 -0.0671 -0.9189 0.7311 -0.0388 0.1741 -1.5461 -0.763 2.0806 -2.0711 -1.7017 2.0033 -2.1294 -0.0975 -1.5425 1.4329 0.0412 -1.1047 -0.0713 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0428BDD000000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 64.6116 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10465860 250 18187359922131174505 11132069 177 17917706898827160014 11370993 70 16877941646051286427 12236239 1 17346882260724238783 13140716 1 18128813234270711514 13760787 5 18412265038388031846 14787075 74 17968947516446974530 14993402 34 18130788983640688487 15375462 189 18413387639775984266 15527383 91 18343588447565393673 15848702 151 16559037077512256236 16752209 62 18341050710039973052 16945 1 17775004587440438719 1813 80 17989216944485379828 18186145 218 17917705837848814491 18222031 100 17775279473768395493 19026448 4 16950284013600463422 200 152 18259983751899164014 20028762 73 17559393767945073239 20645477 70 18040432153358109410 21421861 104 17828206497849939307 23175994 123 18334862705748661397 23402539 116 17989487394707802942 23419403 2 16457911544057132643 23493267 7 17676196940845931857 23557571 272 17560805377544020620 23559900 14 17531520997655739026 26918003 58 17822008705370084650 2748010 2 17983009243573788082 312423 11 18267034851602263462 5104073 3 17530964670062087265 537710 114 18411422821308505716 69090 78 16153428367433400651 7495541 125 18115315608506743667 9709674 26 17168152229886431843 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 354.6 8.61 1.71 1.21 0.35 0.48 -0.06 -1.6 0.38 -0.48 -0.11 0.46 0.09 -0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 763.49 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 194.1 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 3 13 11 10 4 9 2 6 8 1 12 5 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.57 10 -0.15 11 0.62 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.16 18 -0.15 2 -0.62 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.8 30 0.15 31 0.37 32 0.37 4 -0.01 5 -0.17 6 0.03 7 0.34 8 0.14 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 1 3 donor 1 8 hydrophobe 6 2 7 12 16 17 18 rings 6 6 9 10 13 14 15 rings 18 0 0 0 1 0 1 0 1 2