40651987 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 16 8 8 8 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 2 2 3 3 4 5 5 6 6 6 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 21 23 23 23 24 24 25 25 7 11 17 23 22 39 22 7 12 7 8 9 10 26 22 27 28 13 14 12 15 16 17 29 18 30 19 31 20 32 21 21 33 20 34 35 36 24 37 38 25 40 41 42 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 6 7 9 8 10 26 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 0.7434 -3.0852 5.7304 4.3004 0.7859 2.0766 1.2332 1.7708 3.4678 0.519 -0.1567 -0.0129 -0.7036 0.5532 -0.9342 -0.6714 -1.892 -0.6352 -1.5753 -1.447 -1.8578 4.5059 -3.1673 -4.5816 -4.9664 2.5013 3.7793 3.4617 -0.7076 1.4984 -1.0391 -0.5784 -0.6087 -2.1822 -1.9534 -2.7801 -2.5183 -2.8684 6.4076 -5.3356 -6.0113 -4.2544 -1.6671 2.1639 -0.2475 0.1811 -0.8576 0.481 -0.598 1.8223 0.1689 2.3206 -2.5792 -1.9912 2.0015 3.113 -3.732 -2.58 2.4748 3.586 -4.2945 -3.7275 3.2672 0.0513 0.9176 0.4414 -0.716 2.5849 0.9736 -0.7632 1.4221 3.3691 -4.1798 -2.145 4.2025 -5.1867 -4.1787 3.6385 0.1585 1.0651 -0.3358 1.0795 -1.0065 -1.3902 1.6097 0.5703 0.7149 -0.9945 -0.8388 0.7163 0.3676 0.5449 1.3035 -0.0409 0.456 -0.8043 0.5501 -1.1884 0.6522 -1.9057 -0.0062 -1.745 -0.4543 -1.7176 -1.1537 0.2044 1.2603 1.2241 0.6752 0.8045 1.9805 1.8772 1.4696 -1.6608 1.6357 -2.8967 -2.6388 -0.3242 -2.5665 -1.5919 0.8041 2.3044 0.0107 1.6772 0.6828 0.2118 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 026C4CD300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 68.4712 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.802 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 17259637361569232765 10721379 63 13152466338129327554 10815517 723 18271239525521296695 1100329 8 18265895950612936771 11488393 25 17768258911784846254 11578080 2 17201630289273242880 11582403 64 11702095812438991162 12156800 1 18052853447722175935 13140716 1 18196085775400635634 13383661 66 17988062487921073519 13681431 1 16684837395793793962 140371 6 17398942169120164704 14117953 113 18410294710152739591 14866123 147 18339912750087263122 16728300 4 17679284291918642050 17492 54 17754776923622250949 19591789 44 18195809574723268810 20028762 73 18201719587340983527 20905425 154 18045223730489409753 21202864 24 18342737438028124360 21344244 78 17262983157809151482 22113638 7 18265334083260286457 23559900 14 17182487405012480424 6287921 2 17985298264434202755 6438718 38 17988356099889740790 81228 2 18122599881551553496 9709674 26 17255110148048443885 9925002 15 18190184666609582132 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 495.75 7.08 5.79 1.66 3.78 1.64 0.42 -0.29 -3.05 -4.3 2.88 -0.45 0.27 -0.91 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1055.435 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 276.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 92 99 47 78 54 104 80 40 56 84 14 26 87 51 28 43 65 4 70 90 48 66 25 34 16 82 62 33 61 102 91 94 57 96 63 53 68 19 75 95 88 32 85 41 23 86 45 93 64 46 98 6 38 49 106 24 21 27 71 83 76 73 72 74 17 22 12 55 29 36 79 35 18 2 42 100 67 103 13 39 7 77 9 101 20 105 60 81 31 3 89 97 50 15 37 58 69 11 52 8 10 44 5 30 59 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.08 10 0.03 11 0.04 12 0.23 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.66 23 0.42 24 -0.29 25 -0.3 26 0.15 29 0.15 3 -0.65 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 39 0.5 4 -0.57 40 0.15 41 0.15 42 0.15 5 -0.57 6 -0.09 7 0.33 8 -0.18 9 0.2 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 25 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 3 4 22 anion 5 1 5 7 11 12 rings 6 10 13 14 17 18 21 rings 6 11 12 15 16 19 20 rings 25 0 0 0 1 1 0 0 1 1