3035047 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 45 46 47 48 49 50 51 52 53 8 8 8 8 8 8 8 8 8 7 7 7 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 1 1 1 1 2 2 3 3 4 5 5 6 7 8 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 17 18 18 19 20 21 21 22 23 23 24 24 24 25 26 26 27 28 28 28 30 31 32 32 32 11 15 15 25 21 29 20 22 31 25 29 30 31 13 14 20 16 19 29 49 50 14 15 33 16 34 17 35 36 18 21 37 19 22 23 24 38 39 26 27 40 41 42 43 28 27 44 30 45 46 47 48 32 51 52 53 1 1 1 1 1 1 2 1 1 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13 10 14 15 33 1 1 14 10 16 13 34 2 1 15 1 13 2 17 2 1 17 15 21 18 37 2 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 45 46 47 48 49 50 51 52 53 1.8615 2.936 1.3687 0.3936 -2.0312 4.1471 1.9343 -5.1958 -3.5728 0.1707 0.6997 2.0897 1.4896 1.0427 1.713 0.7688 0.5811 -0.6498 -0.5474 -0.239 1.0464 -1.8861 -1.6854 -1.6172 4.0757 -3.0094 -2.9092 5.2661 1.8085 -4.0853 -2.9381 -3.0267 2.1291 1.3843 -0.1367 1.5986 0.3101 1.9191 0.2579 -1.6093 -2.1121 -1.5346 -2.224 -3.9611 5.2481 6.1809 5.2662 -3.9461 1.969 2.4265 -2.0439 -3.7247 -3.3957 0.0299 -0.2247 2.4443 -4.7028 1.1739 -0.9356 4.3304 0.9855 -0.5766 -2.5379 -0.3338 4.2892 -1.982 -2.6153 -0.4739 -1.7372 0.3494 0.4606 0.1091 -3.6596 1.77 0.8642 0.1642 -3.4815 -0.5029 0.9238 0.5748 -0.1956 3.7396 0.632 0.3495 0.769 -2.5351 -3.6072 -2.0656 -1.8424 -0.1674 1.7369 2.3206 -0.1096 -4.454 -3.0418 -2.8282 1.2557 -0.82 -0.4138 0.864 0.3409 3.759 5.2421 0.683 0.1125 1.7955 -1.2022 0.8512 0.0105 0.8363 1.787 -0.9831 1.2035 -2.1501 1.9844 -0.0072 -1.9064 -1.0903 0.1328 -1.1387 0.1445 -2.3284 0.8399 -0.0537 -1.4165 0.6944 1.2072 0.4674 -2.2306 1.2709 0.1592 -0.3565 -1.7021 1.0162 0.136 -2.5558 2.4714 3.9089 0.8086 -1.3991 -2.851 -3.0372 1.7704 1.8696 1.7328 -3.2808 1.3407 2.2684 0.6372 0.0526 1.913 0.4578 1.2838 -3.6109 -1.9467 -1.1777 4.3789 4.436 3.9714 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002E4FA700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 112.8671 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 46.711 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 17625276581372811923 10764073 3 15038307110516870196 10906281 52 17169558393688986549 11578080 2 17604443988801958005 11582403 64 16594158842216431237 12156800 1 16394708738523610701 12633257 1 18195837199762753475 12788726 201 16916206781898149991 13149001 5 18338509859069633508 13583140 156 17530963605437276776 13911987 19 18261398806574587758 13965767 371 16613423518274644202 14955137 171 17773623592547029416 15219462 58 17542242159217793638 15439362 3 18194379286200546596 20691752 17 18200039417709481246 21330990 113 17112979024235550968 22149856 69 15263165748146179161 229495 10 17460337627194547020 238 59 18337379483733021791 350125 39 17903921411481103440 35225 105 17621311768391988745 394222 165 18055886957807067389 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 590.78 6.77 4.59 2.88 0.24 0.07 1.05 1.85 -0.27 3.04 1.12 -4.08 0.33 0.65 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1281.267 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 317.4 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2010.07.16 1 3 8 2 6 9 4 7 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.26 10 -0.36 11 -0.49 12 -0.8 13 -0.05 14 -0.05 15 0.65 16 0.46 17 0.14 18 -0.14 19 0.1 2 -0.43 20 0.57 21 0.28 22 0.08 23 -0.15 24 0.06 25 0.66 26 -0.15 27 0.09 28 0.06 29 0.78 3 -0.43 30 0.42 31 0.66 32 0.06 33 0.1 34 0.1 4 -0.57 40 0.15 44 0.15 48 0.06 49 0.37 5 -0.23 50 0.37 6 -0.57 7 -0.57 8 -0.57 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 12 donor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 1 11 15 17 18 19 rings 6 18 19 22 23 26 27 rings 7 1 10 11 13 14 15 16 rings 32 4 4 0 0 0 0 0 1 2