69550 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 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 13 13 13 14 15 15 15 16 16 16 11 12 17 27 17 9 13 14 10 12 15 11 12 16 10 14 10 11 17 18 19 20 21 22 23 24 25 26 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 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 -0.526 3.8054 -4.5092 -2.988 -1.3167 2.1102 1.6515 0.1281 -0.1032 0.7623 0.266 2.6151 -2.5741 -1.1264 2.9934 2.1515 -3.3398 -2.3863 -3.171 -1.933 2.9805 4.0211 2.6346 1.3716 2.596 2.9375 -5.0322 -2.1576 -0.6066 -0.8591 -0.0043 0.7272 0.9652 -1.4049 2.3869 0.1383 1.1756 -1.24 -0.3587 0.0744 2.0813 2.103 -2.7752 -0.2454 -0.8342 0.7591 2.791 2.7435 1.7825 2.6661 -3.517 -2.9571 -2.8811 -1.0822 -0.5093 0.4119 0.127 1.5875 -0.5366 0.1481 -0.0473 -0.1788 -0.3247 -0.1082 -0.3129 0.1882 -0.8122 -0.4387 0.3725 -0.009 0.4424 -1.3887 -1.4252 -0.5638 -0.5148 0.561 1.2395 -0.1946 0.9748 -0.7634 0.9265 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00010FAE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 25.122 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.769 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18410014376972911857 10493431 412 18052536870110181728 10967382 1 18338792420346009284 10980938 120 18409731806494496224 11132069 177 18270950328024309562 11471102 22 18409456860000003019 11578080 2 17127849627471505473 12032990 46 18409731716553553150 12382932 28 18339641260265157699 13140716 1 18267294512339805818 14251717 144 18411697716574790415 14790565 3 17758969498798128844 15219456 202 18333443236316434341 15309172 13 18339924938655224985 16945 1 18411972547168314590 17844478 74 18260831470858306501 19591789 44 17686914121168410716 20645477 70 18337095818159518607 20871998 22 18339368452727765655 21501502 16 18192999214059161360 2334 1 18050558844654808006 23463225 33 18409164424192997244 23559900 14 18046334237365565734 2748010 2 17980749442689639862 33824 294 18336825385575607987 58807428 26 18195222624903651976 77492 1 17632855335082435301 8809292 202 17829894235076114039 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 306.45 5.83 2.63 0.83 2.99 0.21 0.15 1.1 1.41 -1.75 -0.2 0.52 -0.01 0.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 656.958 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 170.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.57 10 0.29 11 0.71 12 0.69 13 0.32 14 0.04 15 0.3 16 0.3 17 0.66 2 -0.57 20 0.15 27 0.5 3 -0.65 4 -0.57 5 0.05 6 -0.42 7 -0.42 8 -0.57 9 -0.24 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 3 4 17 anion 3 5 8 14 cation 5 5 8 9 10 14 rings 6 6 7 9 10 11 12 rings 17 0 0 0 0 0 0 0 1 1