68606625 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 16 9 9 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 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 3 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 14 15 16 17 17 18 19 19 20 20 20 21 21 22 22 23 23 24 24 25 25 25 26 26 27 28 28 29 30 30 31 31 32 33 34 12 17 32 33 14 27 13 15 16 11 15 16 13 18 37 19 50 51 12 13 35 14 36 21 19 20 18 22 23 25 38 24 39 40 26 41 28 42 29 43 30 31 44 45 46 27 47 48 29 49 52 33 53 32 54 34 34 55 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 2 1 11 8 12 13 35 1 1 12 1 11 14 36 1 1 19 10 25 15 38 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 54 55 -2.9827 4.4979 5.6879 -0.7093 -1.4829 1.1164 0.8927 0.045 -2.8718 -1.333 -1.3049 -1.2889 -1.8875 -0.6511 0.2767 1.0737 -3.7861 -3.6648 -0.5211 2.4892 -0.0019 -4.6692 -4.4421 3.4086 0.4094 0.362 -0.0905 -5.4151 -5.3013 4.137 3.5304 4.3806 4.9874 5.1092 -1.9543 -0.7138 -3.0667 -1.1587 2.882 2.4807 0.1876 -4.789 -4.3802 1.0491 -0.1561 1.0705 0.8898 -0.053 -6.0825 -2.0306 -1.853 -5.8779 4.0497 2.9665 5.7713 0.3408 -2.0421 -1.856 -1.5712 1.6036 3.8771 -0.0178 1.8413 0.0702 4.9675 1.3702 0.3662 0.999 -1.0086 3.2308 0.9739 -0.7556 -0.7627 3.9004 1.3934 -1.8424 -1.6703 -1.6931 0.2121 4.5124 -2.9912 -2.7773 -2.5855 -2.5967 -0.2863 -0.381 -1.4724 -1.3777 -1.9709 2.2127 0.8382 -0.0609 3.2144 2.0461 1.9764 -1.648 -1.682 -1.7278 3.7395 4.9852 5.2689 -3.8648 -3.354 -3.2788 4.5591 5.45 -3.2997 0.166 -0.0031 -2.8206 -1.7657 -2.431 2.1487 0.2837 2.4166 0.6997 1.4925 0.312 1.5885 -0.4662 0.0544 -1.0978 1.4091 -0.9521 0.0623 0.7837 -0.626 0.7675 -1.061 0.3995 -1.8326 -1.2433 1.4968 0.2088 -2.1022 -1.0903 0.191 -0.5043 0.8736 1.2888 -1.0479 -1.2244 1.1122 -0.1444 -0.1992 -1.9079 2.58 -1.6175 1.188 -0.5286 -2.8785 -2.3263 2.5843 -2.5429 -2.9128 -1.6636 -1.4443 1.1035 -1.0064 0.1547 -1.1984 1.4667 2.273 -1.8965 -0.2819 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0416DAA100000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 112.5249 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.843 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11578080 2 17825960217243224615 12422481 6 17560534914621032643 12788726 201 18408327662185927036 13140716 1 18341331106548090521 13782708 43 17970913491368918883 14713325 29 18192418676299234548 17349148 13 18272101529673637871 1813 80 18340773722913826613 19319366 153 17970350532682215406 20028762 73 17845936346186919271 469060 322 18338246972257881146 508706 21 18051133597183692374 6669772 16 17684941584228067525 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 650.59 10.37 5.08 2.02 2.03 7.26 -0.06 -12.17 1.63 0.27 -1.71 0.33 -0.08 0.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1401.431 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 358.2 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 2 37 15 1 22 20 36 10 32 23 9 44 41 35 3 19 17 45 40 42 21 46 11 14 16 29 25 33 4 13 34 26 39 27 31 30 28 5 18 43 12 6 7 24 38 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 46 1 -0.33 10 -0.99 11 0.36 12 0.41 13 0.57 14 -0.04 15 0.57 16 0.57 17 0.1 18 0.12 19 0.33 2 -0.19 20 0.2 21 -0.15 22 -0.15 23 -0.15 24 -0.14 26 -0.15 27 -0.01 28 -0.15 29 -0.15 3 -0.19 30 -0.15 31 -0.15 32 0.19 33 0.19 34 -0.15 37 0.37 4 -0.28 41 0.15 42 0.15 43 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.36 51 0.36 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.57 7 -0.57 8 -0.42 9 -0.55 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 10 cation 1 10 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 5 4 14 21 26 27 rings 6 17 18 22 23 28 29 rings 6 24 30 31 32 33 34 rings 7 1 9 11 12 13 17 18 rings 34 3 3 0 0 0 0 0 1 3