5914128 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 8 8 8 6 6 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 2 3 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 13 13 14 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 23 23 23 9 22 23 22 5 6 8 7 24 25 9 10 9 13 12 14 11 26 12 16 27 15 28 29 30 31 17 18 32 33 34 19 22 20 35 21 36 21 37 38 39 40 41 2 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 7 5 9 13 15 28 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 1.4012 -3.1578 -2.1077 2.0531 0.5759 2.4963 0.1586 2.9542 1.3578 3.8206 4.7296 4.3004 -1.0646 2.5169 -2.2921 6.1729 -3.0665 -2.6441 -4.2214 -3.7989 -4.5874 -2.7196 -2.8776 0.372 0.0847 4.1371 5.0293 -1.2204 2.0731 3.3547 1.7809 6.7254 6.3097 6.6097 -2.0393 -4.8677 -4.0845 -5.4884 -3.2853 -3.3588 -1.7968 -0.042 -2.2683 -2.0059 0.3233 0.5718 0.0712 0.4449 0.3212 0.1309 -0.1867 -0.1891 0.0627 0.5792 0.5862 0.8877 -0.4627 -0.1255 2.2207 0.2015 2.5475 1.538 -1.5347 -3.672 1.5774 -0.1858 -0.3776 0.0568 0.4658 1.5841 0.5422 -0.1597 0.479 -1.0233 -1.0647 3.0178 -0.5594 3.5881 1.7929 -4.1173 -4.1367 -3.8402 2.8396 -0.9003 1.1313 -0.5804 -0.6355 0.7199 0.8074 -1.6316 1.6392 1.0208 -0.0378 -1.3531 1.3223 -3.0304 0.5652 0.2267 0.0223 0.4149 -0.6885 -0.296 -0.8477 0.1664 -0.8747 -1.0163 -1.2543 2.0406 -2.1611 2.3931 -3.1087 -3.7347 -3.3478 0.304 1.1576 -0.5775 0.8395 -1.1183 -0.4193 -1.398 -1.7859 -0.009 -0.8528 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005A3E1000000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 72.5136 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.454 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17418086594456676497 11370993 70 18341614767662628751 11640471 11 17821732706550620125 11796584 16 18271526404020799390 12236239 1 17822009787643866368 12363563 72 16343709789670160716 12714826 92 18270413792468028987 12788726 201 18041279976256044171 13224815 77 15195292993066429852 13402501 40 17417810668931270463 13544653 18 16128665119698405336 13583140 156 17988637489478548326 13862211 1 15338835314752904420 13911987 19 16415194628977645544 14251764 30 17828214512665874979 14294032 229 18263915542016490045 14386348 63 17346601876051971438 14787075 74 12103548810914920266 15163728 17 17901661563052096237 15463212 79 18187359935126937211 15788980 27 18259709986583922032 16752209 62 18336252535907367779 19433438 15 17967541172355266996 19489759 90 18271804579829331584 20511986 3 17894898621131133076 20645476 183 17676486134205752579 20645477 70 16415187979972274968 22122407 14 16443917033807299069 22849339 104 18342747333817910727 23402539 116 17530966874113084332 23557571 272 17989205906672844808 23559900 14 18201706380015744832 23598288 3 18041294248242106915 350125 39 15720829945643864120 4015057 19 16988548122301791673 4169191 19 16299807541311258532 474 4 16515411763205016656 4921388 177 18272376377694678149 497634 4 16226340312498337971 602551 16 18343018904393866286 633830 44 17022913349864484894 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 455.72 10.75 2.35 2 6.99 2.1 0.34 -0.34 2.39 -5.02 0.58 1.85 -0.16 -0.49 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 1001.092 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 249.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 7 5 8 10 6 9 1 3 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 30 1 -0.57 10 -0.15 11 -0.14 12 -0.15 13 -0.18 14 0.14 15 0.03 16 0.14 17 0.09 18 -0.15 19 -0.15 2 -0.43 20 -0.15 21 -0.15 22 0.63 23 0.28 26 0.15 27 0.15 28 0.15 3 -0.57 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.14 5 0.28 6 0.09 7 -0.12 8 -0.14 9 0.47 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 5 1 1 acceptor 1 3 acceptor 5 4 5 6 7 9 rings 6 15 17 18 19 20 21 rings 6 4 6 8 10 11 12 rings 23 0 0 0 1 1 0 0 1 1