104751 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 8 8 8 8 8 8 8 8 8 8 7 7 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 1 2 2 3 3 4 4 5 5 6 6 7 8 9 10 11 11 11 12 12 12 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 30 15 21 16 22 31 55 32 56 33 57 34 58 31 32 33 34 13 17 18 14 19 20 15 23 16 24 25 26 31 35 36 32 37 38 33 39 40 34 41 42 22 43 44 45 46 27 47 28 48 29 49 30 50 29 51 30 52 53 54 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 1 1 1 1 1 1 1 2 1 2 2 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 2 1 2 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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 -1.31 1.2828 -3.8315 -2.5772 4.3648 2.2212 -5.3257 -1.3444 2.3014 4.3316 -3.411 3.426 -3.6104 3.6043 -2.5551 2.5314 -2.9694 -3.659 4.1716 2.4852 -0.4972 0.45 -4.877 4.8676 -2.7667 2.7221 -5.0883 5.0581 -4.0332 3.9853 -4.168 -2.4055 3.5002 3.126 -2.3335 -2.4079 -4.4626 -3.9396 5.2048 4.2106 1.5653 2.1957 -1.0975 0.0714 1.0304 -0.122 -5.7139 5.7132 -1.9693 1.9108 -6.0747 6.0407 -4.197 4.1327 -4.6224 -1.7539 3.9134 2.6512 1.056 0.3671 -1.9293 -2.7755 3.2798 -3.2839 -1.4023 -1.3787 2.4 -2.4439 -0.7975 -0.0577 0.5822 -0.1348 1.484 0.0785 -1.273 -1.7547 0.9079 -0.9337 1.9666 1.1795 1.0411 -0.4273 2.8445 -0.0004 2.4016 -0.5063 3.3032 -0.293 -1.5374 -1.9359 2.2478 -2.2743 -0.5515 -2.2082 -1.428 -2.7278 0.9931 0.6247 -1.0742 -0.5369 2.6118 2.5775 1.9035 0.5273 0.3551 -0.6088 3.5786 0.1277 2.7591 -0.7384 4.3616 -0.3623 -2.0916 -2.8798 4.1487 -4.1529 -0.1944 -0.9981 -3.3428 2.99 1.6339 1.7229 -1.7135 1.6887 1.2692 1.7955 0.0724 0.7815 0.2962 -0.617 0.1584 -1.4827 -1.2228 1.131 1.5627 1.4493 -0.9315 -1.8165 0.658 -1.1311 0.3821 -2.8623 0.8818 -2.5107 0.744 -3.3762 -2.0881 1.9381 1.465 1.667 -1.7431 -1.1182 1.7995 0.7123 1.209 2.6205 0.8752 2.4291 -1.5851 -0.2226 -2.4019 -2.4863 0.761 -0.4727 0.3164 -3.5726 1.1628 -2.911 0.9247 -4.4501 -3.9 3.513 1.5748 1.872 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001992F00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 125.1985 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 91.595 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 11964547498680166062 11135926 11 17458356225710899238 11578080 2 17274555299264943825 12553582 1 17749112192249710429 12633257 1 18129087940321025896 12788726 201 18194978335042406209 15297060 5 18042994041568245314 15361156 5 18342187694825617597 15484559 13 14352500657123024061 17809404 112 18043515325579977235 20554085 129 17698159548699968065 21033648 144 15576432230735435740 21033648 29 17130423476327388017 23559900 14 18341911674478504693 4015057 19 17131542861175154305 469060 322 15623651826968813973 5081480 168 16952267408456229166 508706 21 17775281643170089671 6823239 73 17703795782373135932 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 631.05 12.6 3.61 3.29 0.97 1.43 1.01 0.34 1.73 2.13 -1.99 -2.3 -2.65 -0.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1323.69 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 353 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 2 5 18 4 13 9 1 12 11 8 6 3 7 14 15 17 16 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 46 1 -0.36 10 -0.57 11 -0.84 12 -0.84 13 0.1 14 0.1 15 0.08 16 0.08 17 0.43 18 0.43 19 0.43 2 -0.36 20 0.43 21 0.28 22 0.28 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 0.66 32 0.66 33 0.66 34 0.66 4 -0.65 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.5 56 0.5 57 0.5 58 0.5 6 -0.65 7 -0.57 8 -0.57 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 15 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 18 1 1 acceptor 1 10 acceptor 1 11 cation 1 12 cation 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 3 7 31 anion 3 4 8 32 anion 3 5 9 33 anion 3 6 10 34 anion 6 13 15 23 25 27 29 rings 6 14 16 24 26 28 30 rings 34 0 0 0 0 0 0 0 1 1