443652 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 54 55 56 57 58 59 60 8 8 8 8 8 8 8 8 8 8 8 8 6 6 6 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 1 1 7 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 18 18 19 19 20 21 21 22 22 23 23 24 25 26 26 27 27 28 28 29 29 31 32 34 34 34 35 35 35 16 17 17 19 13 43 14 44 15 45 18 46 20 24 25 52 31 34 32 35 30 53 33 54 14 15 36 16 37 17 38 18 39 40 41 42 20 21 23 22 47 24 25 26 27 28 29 32 48 31 49 30 50 30 51 33 33 55 56 57 58 59 60 1 1 1 1 1 1 1 1 1 1 1 1 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 2 1 1 1 1 2 2 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 13 3 14 15 36 1 1 14 4 13 16 37 1 1 15 5 17 13 38 2 1 16 1 14 18 39 1 1 17 1 2 15 40 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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 0.6196 0.2808 3.6355 2.3849 1.6782 -0.48 -1.9308 -4.7014 3.2423 2.4524 -6.6523 4.0714 2.2835 2.2053 1.8565 0.8506 0.537 0.7918 -0.8931 -0.8788 -2.0836 -3.2891 0.4247 -3.1729 -4.543 0.8311 1.2294 -4.3018 -5.671 -5.5505 2.4568 2.0585 2.8713 4.1806 3.2061 1.6807 3.0221 2.6445 0.0352 -0.2644 1.5482 0.9237 4.194 2.5747 1.3922 -0.5945 -2.1518 0.1983 0.9068 -4.194 -6.6462 -3.8858 -6.3855 4.1736 4.8912 3.6622 4.7329 2.6043 4.1228 3.4792 1.8515 0.557 3.9702 5.0077 2.4862 2.5054 -1.6659 1.774 -1.7303 -4.461 -1.5168 -3.7273 3.6967 3.6827 2.3517 3.1473 1.8734 3.0138 0.0488 -1.1746 0.6296 0.0866 -1.8472 -1.0406 0.6726 -2.848 -1.4711 -1.5788 0.1316 -0.9923 -2.104 -3.4809 -3.1091 -0.6822 -4.0568 4.5134 3.0649 1.6039 3.8133 2.5526 2.3138 3.9756 3.25 4.9482 1.6214 1.6523 1.5014 -3.14 -0.6903 -2.4556 0.5876 2.2976 -2.2897 -4.4224 -0.9683 0.2398 -0.5028 -3.407 -3.5402 -4.9522 -0.4243 1.4872 1.3874 -1.0033 3.0146 -2.8572 -0.476 1.5471 -2.4073 1.4467 -1.2806 -0.6764 1.0166 -0.5101 1.6049 -0.9798 0.9989 -2.4982 0.9804 0.1173 1.1776 0.5619 -0.0921 -0.2582 0.7586 0.783 -1.1618 -0.8768 0.1393 -0.6777 -1.3587 0.5862 -0.4847 -2.1728 2.5881 1.4309 -0.9059 1.451 -0.6662 1.3205 -2.8685 -3.0006 1.0485 -1.9546 3.3557 -2.4042 1.8156 1.6175 -1.8462 -1.5094 0.2925 1.566 -1.8073 -0.0039 -1.391 -1.8901 -3.0992 3.2314 2.2864 3.153 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006C50400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 133.2513 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 96.523 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 18200324349544911665 10721379 63 18342745130425275785 11045515 52 18120661227576689495 11578080 2 18045483249477310668 12156800 1 16807269334028174868 12160290 23 17111312727143186795 12788726 201 17686068192694121050 13004483 165 17903649475030320465 133893 2 18340779203682356803 13540713 5 17989209248995450147 14068700 675 18059591152505068012 14415361 192 18189325789715456880 14955137 171 17625584170246541379 15439362 3 18338241573589933261 1813 80 18269829822813181891 18681886 176 17846787290776744422 20567600 347 17913204540418834247 20600515 1 17771336475132646075 20642791 239 18194992714650305250 21133665 82 18055347197079189392 21304303 282 16461891625899510628 23366157 5 18410289233584419811 23559900 14 17775283842489016347 3298306 158 17842001279906215092 4017518 198 18055636368504996684 4058900 60 18192157211780786704 4409770 3 17182765581564973595 5081480 168 18338509751806429421 5171179 24 18263065644754236317 5265222 85 17695069194907503456 7164475 11 17758684343118828310 9981440 41 18050565450309293491 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 649.85 9.53 6.66 2.41 17.03 2.61 0.11 -4.75 1.64 -10.93 -1.08 -2.14 0.78 -0.82 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1412.212 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 352.1 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 35 19 9 22 49 20 27 16 13 6 21 4 38 45 44 48 42 3 53 34 41 54 11 23 33 25 50 51 37 32 29 30 7 47 2 5 26 40 36 10 52 18 14 46 15 17 39 12 43 24 28 31 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 47 1 -0.56 10 -0.36 11 -0.53 12 -0.53 13 0.28 14 0.28 15 0.28 16 0.28 17 0.56 18 0.28 19 0.09 2 -0.36 20 0.85 21 -0.18 22 0.03 23 0.09 24 0.92 25 0.08 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.08 31 0.08 32 0.08 33 0.08 34 0.28 35 0.28 4 -0.68 43 0.4 44 0.4 45 0.4 46 0.4 47 0.15 48 0.15 49 0.15 5 -0.68 50 0.15 51 0.15 52 0.45 53 0.45 54 0.45 6 -0.68 7 -0.87 8 -0.53 9 -0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 19 1 1 acceptor 1 10 acceptor 1 11 donor 1 12 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 8 donor 1 9 acceptor 6 1 13 14 15 16 17 rings 6 22 24 25 28 29 30 rings 6 23 26 27 31 32 33 rings 6 7 19 20 21 22 24 rings 35 5 5 0 0 0 0 0 1 41