8831 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 43 44 8 8 8 8 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 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 10 11 11 12 12 15 15 15 16 16 16 17 17 17 18 18 18 11 13 12 14 13 14 6 7 19 20 8 21 22 13 23 24 14 25 26 11 15 16 27 12 17 18 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 1 1 1 1 2 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 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 32 33 34 35 36 37 38 39 40 41 42 43 44 2.9098 -2.8851 0.8867 -3.9745 -0.3328 -0.775 1.1676 -2.2591 4.9393 -3.2745 3.4722 -3.6698 1.5977 -3.1459 5.7652 5.5306 -1.7976 -4.1549 -0.8861 -0.577 -0.5507 -0.1978 1.4488 1.7156 -2.5274 -2.4845 4.989 -3.4191 2.9045 3.3906 -4.7297 -3.5088 6.813 5.3938 5.7338 4.9678 6.5707 5.5107 -1.5313 -1.1526 -1.5702 -5.2118 -3.9 -4.0343 -0.5748 -0.0393 0.3979 -1.7641 -2.2329 -1.9599 -2.0167 -2.2436 0.5839 2.3347 0.7201 0.9141 -0.5862 -1.3478 -0.1086 1.9541 2.6089 3.3601 -1.585 -3.2684 -0.9247 -2.5998 -2.2807 -2.6749 -2.1065 -3.2852 -0.0435 2.4366 1.2134 1.3199 0.7444 0.7713 -0.1959 -1.1197 0.4526 2.4403 1.8609 2.6132 3.6346 1.936 2.4751 3.1936 4.3774 3.3025 -0.1422 0.5496 -0.6731 -0.531 -0.5622 0.8809 -0.7615 1.0976 0.509 0.2383 0.0924 -0.1737 -0.5222 0.2684 -0.5772 0.8327 -0.0529 -0.4728 -1.2524 -0.8284 1.1604 1.5597 -1.7866 -0.077 2.151 0.841 1.408 1.3214 0.8907 -0.8226 0.0512 -1.2495 -0.2704 -0.7733 -1.5174 1.6366 1.1628 -0.042 0.2239 0.5209 -1.1159 -0.2394 -0.1573 -1.56 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000227F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 14.6201 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.373 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 18263945365720208852 11370993 70 18265050232781967877 12107183 9 17972869277345321306 12596602 18 17023182803000946168 12892183 10 18187085083122224578 13402501 40 18343020020922190401 14123250 116 17700987535023102665 14123255 352 18411417284932182776 14251732 17 18339925922640689750 14251764 30 11742968409213496149 14251764 38 18337111271463048308 14251764 75 17910961240779055793 14466204 15 18411694401150000280 15256400 18 18410015451036378988 17834072 32 18338237055089022561 20765182 40 18342730798420408072 21033648 29 18059564828608014520 21279426 13 18270409265894518910 21315764 268 18270676588690166984 21401589 2 18337680719907256321 23402539 116 18268707380476442327 23559900 14 18127410043239458594 351380 180 18340485681006077218 3524813 1 18130503144982402329 526903 126 18267024964624452017 5939293 188 16679781841440030309 7064713 232 18261397715247329860 90127 26 18339650035679980442 9981440 41 18334014977994408907 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 346.95 11.77 3.66 0.93 14.63 1.47 0.08 7.6 0.68 -4.72 0.06 0.15 -0.25 1.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 652.377 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 216 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 8 28 12 30 2 17 31 33 19 27 29 25 21 10 3 24 23 15 22 13 36 40 14 18 20 39 35 7 38 9 37 6 5 34 26 4 11 16 32 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 10 1 -0.43 11 0.28 12 0.28 13 0.66 14 0.66 2 -0.43 3 -0.57 4 -0.57 7 0.06 8 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 3 acceptor 1 4 acceptor 3 10 17 18 hydrophobe 3 9 15 16 hydrophobe 4 5 6 7 8 hydrophobe 18 0 0 0 0 0 0 0 1 1