5352624 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 16 9 8 8 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 3 3 4 5 5 5 6 6 7 7 8 8 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 17 17 19 19 20 20 21 21 22 22 24 24 24 23 24 15 18 38 18 6 7 10 8 11 9 14 9 12 13 18 25 26 15 27 16 28 17 29 30 31 32 16 33 19 20 21 34 22 35 23 36 23 37 39 40 41 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 9 7 8 13 29 17 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 -6.2953 1.5614 6.1234 4.1877 2.6562 1.8313 1.8269 0.4742 0.4452 4.1371 2.2138 -0.5184 -0.6622 2.1781 1.2197 -0.1342 -2.0388 4.7707 -2.5914 -2.7568 -3.8952 -4.0605 -4.6298 -6.0429 4.4619 4.51 3.2545 -1.5731 -0.5968 3.2591 1.7284 1.8215 -0.8898 -2.0296 -2.3244 -4.3203 -4.6173 6.5667 -5.6871 -6.9939 -5.3202 -0.1774 -4.259 0.457 0.5501 0.567 -0.6518 1.6321 -0.2999 1.1634 0.5049 -1.9854 -1.2618 1.9118 3.0797 -2.9632 -2.6043 1.4022 0.51 1.2129 1.12 0.7289 0.6361 0.4407 -1.7137 -0.3854 1.3779 -2.2829 -1.0558 2.9971 3.2381 3.5528 3.5978 -3.382 1.4352 1.268 0.591 0.4164 0.4564 -1.4991 -2.248 -2.3551 -0.2205 0.2894 -0.6726 -1.8639 0.4698 0.383 0.429 0.2879 0.3154 0.5789 0.3849 0.1933 0.247 0.4842 0.29 0.1949 0.1327 -0.7908 -1.1243 1.2841 -1.2324 1.176 -0.0822 -1.1537 1.1267 1.1262 0.4538 0.1144 0.2728 0.5416 1.3633 -0.4122 0.1211 -2.0277 2.2702 -2.2234 2.0836 -1.5476 -2.1646 -1.2273 -0.642 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0051ACB000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 75.1866 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.659 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18260551130075046953 10693767 8 18130786703282651950 1100329 8 18341047535917009072 11405975 8 10879695607844863653 11488393 25 17915760698632505934 11963148 33 18260260893513434379 12011746 2 18335424573069695633 12236239 1 17632296791892657929 12596602 18 17131549548628268233 12788726 201 17417813890889822761 13009979 54 17486489296096382603 13140716 1 18267860756348657032 13257819 37 18261973919886285222 13583140 156 16660371389280523000 13836976 161 18260832617757168324 13862211 1 18411697660835089824 13911987 19 18261692444630233412 14617045 38 18410013247908254983 14787075 74 18334575724587032027 14790565 3 18338814355035238240 15475509 35 14045731604467905509 15537594 2 18272367573375926527 16945 1 18411415090399365944 173720 79 17967805068600358832 19591789 44 18265903634093210114 20028762 73 18201715214695095623 20511986 3 12829483805163999245 20645477 70 18189608359254544299 21054139 6 18341327872642866663 21267235 1 18272655683960921645 21344244 181 17918007074197564486 21521721 280 18341056318887941104 221490 88 18192710034227736859 22393880 68 18343858910029887213 22956985 138 17681818632230504258 23559900 14 17905591225629353043 23569917 315 18410294688457636570 23569943 247 17629500596379366070 23598288 3 17487614122741513721 2748010 2 18194402431868208992 283562 15 18270407079561428224 3060560 45 18408882945391038540 3178227 256 18337965565948082017 33382 64 15554457270994053236 335352 9 18410577314790439804 350125 39 18264775530678097601 474229 33 18334860527915321306 484989 97 18193283107176481794 59755656 215 18410012156548971687 6669772 16 18342452703693689684 9709674 26 18261673671770722443 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 478.75 11.83 3.21 1.14 8.09 2.92 -0.26 -0.47 -3.94 -1.76 0.52 0.22 -0.22 -0.73 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 1033.354 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 269.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 5 2 4 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.33 10 0.2 11 -0.15 12 -0.15 13 -0.18 14 0.14 15 0.19 16 -0.15 17 0.03 18 0.66 19 -0.15 2 -0.19 20 -0.15 21 -0.15 22 -0.15 23 0.1 24 0.23 27 0.15 28 0.15 29 0.15 3 -0.65 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.5 4 -0.57 5 -0.17 6 0.03 7 -0.14 8 0.03 9 -0.03 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 24 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 18 anion 5 5 6 7 8 9 rings 6 17 19 20 21 22 23 rings 6 6 8 11 12 15 16 rings 24 0 0 0 1 1 0 0 1 1