25240455 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 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 35 2 36 2 37 2 39 2 40 2 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 44 16 4 5 17 18 6 19 20 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 12 31 32 13 33 34 14 35 36 15 37 38 16 39 40 41 42 43 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 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 -8.2746 -7.2662 1.7562 0.4701 2.9962 -0.7671 4.2804 -2.0877 5.5552 -3.3602 6.8733 -4.6484 8.1437 -5.9033 9.4197 -7.1872 1.7637 1.7836 0.4691 0.4302 2.9813 2.9818 -0.7513 -0.7296 4.2827 4.2959 -2.0746 -2.1399 5.5603 5.52 -3.3362 -3.3655 6.928 6.8507 -4.6484 -4.6724 8.0878 8.1958 -5.9189 -5.8901 9.527 9.4172 10.2936 -9.1107 0.6533 -1.3784 0.4502 -0.3774 -0.4462 0.5225 0.3854 -0.2537 -0.4632 0.595 0.3154 -0.2336 -0.5363 0.6414 0.2837 -0.158 1.0622 1.1388 -1.0043 -1.0511 -1.0725 -1.1207 1.1721 1.1809 1.0345 1.045 -0.9496 -0.8723 -1.0884 -1.1528 1.1826 1.3119 0.9845 0.9618 -0.8642 -0.9152 -1.2193 -1.1593 1.2609 1.2972 0.9547 0.8894 -0.3744 0.1412 0.0677 -0.0295 0.0785 0.0258 0.0515 0.0205 0.0719 0.0013 0.0782 -0.0899 0.0133 -0.0469 -0.036 -0.0482 -0.1458 -0.0123 0.9886 -0.7749 -0.874 0.8902 -0.8486 0.916 0.9043 -0.8563 0.9562 -0.8046 -0.8472 0.9063 0.9799 -0.7749 -1.0158 0.7404 0.8813 -0.8733 0.8509 -0.9062 -0.8919 0.8646 -0.9517 0.8298 0.7123 -1.0575 -0.1758 0.1021 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0181238700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 -0.0818 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.356 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11315181 36 18343023294557318281 12091667 2 17458345235237442469 13533116 47 16950832627132425656 13885169 127 18412545384073375033 14123256 10 18410575080373386372 14251764 18 17749104482967627530 14251764 46 18410575084663085411 16120349 18 17895195550202074028 17834076 25 18410573985151451137 18006028 8 17988924470297812808 21150785 3 17530965782779908540 21315763 28 18409448081414267652 22224240 67 17240482520430619546 232437 2 18413671318324229191 23521765 1 18341894090839332320 246663 6 17561366184298049332 33684 2 18410573980856483848 4325135 7 18333168366709066774 59567204 34 18200877263262373897 67123 10 18409449198279461172 8209 1 18410573985156732388 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 317.53 31.29 0.88 0.61 11.33 0.09 0 0.99 0.79 -0.65 0 0.1 -0.01 -0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 574.107 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 203.4 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 22 33 5 24 3 2 19 29 25 12 27 14 7 16 15 31 4 10 9 11 23 32 20 21 6 17 18 13 8 28 26 30 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 5 1 -0.65 14 0.06 16 0.66 2 -0.57 44 0.5 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 12 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 15 hydrophobe 1 2 acceptor 3 1 2 16 anion 16 0 0 0 0 0 0 5 1 1