1676 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 9 9 9 10 13 13 13 14 11 12 7 8 11 11 12 19 10 14 20 8 14 9 15 16 10 13 17 18 12 21 22 23 24 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 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 1.1109 -3.236 0.7257 -1.0437 -2.1825 -0.0312 2.1141 -0.2376 2.9154 -1.554 0.3332 -2.0635 4.3737 -1.2245 2.5686 2.1492 2.8697 2.4636 -1.3263 -3.1662 4.8679 4.9103 4.4564 -1.4629 -2.5832 -1.1805 -0.2759 -1.8499 1.6366 2.0704 0.0746 0.7208 0.2733 0.4271 -1.6297 -0.8973 0.6186 2.595 -0.7332 0.9746 -0.6365 1.0726 -2.8219 1.7997 -0.1801 0.7534 1.5464 3.649 0.2934 -0.4264 0.3241 -0.0605 -0.1156 0.2891 0.5873 0.1944 -0.6936 -0.0545 0.1956 -0.2029 -0.4276 0.0974 1.1738 1.2128 -1.3044 -1.2934 -0.1532 -0.2854 0.1345 -1.3718 0.1473 0.0995 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000068C00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 16.603 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.711 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11206711 2 18410282627729455277 12423570 1 11993537659843611960 13380535 21 18198066880420932657 13380536 55 18192426372906619390 14614273 12 18187921738081549452 14911166 2 18338227297266061751 16945 1 18339349855545734651 193761 8 18122904231244682987 20510252 161 18342741836201534928 20511035 2 17695604287106365602 20671657 1 17905052447910024878 21501502 16 18267017254530440659 22802520 49 18058745584780871414 2334 1 17617652598010939907 23402539 116 18341043116622144590 23552423 10 18118681019882998739 23557571 272 18130239241429432500 23559900 14 18272933787910381972 2748010 2 18267861684066672279 353137 74 18408322181174764934 43471831 8 18335135367531965826 53812653 8 18408038520212778874 57177213 63 18334858277584768002 7364860 26 17980761537301850782 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 256.45 4.87 2.58 0.7 4.66 0.13 -0.01 0.45 -1.17 -1.18 0.19 0.2 0.01 -0.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 545.743 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 142.8 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 15 1 -0.57 10 -0.24 11 0.69 12 0.71 14 0.04 19 0.37 2 -0.57 20 0.27 24 0.15 3 -0.42 4 -0.49 5 0.03 6 -0.57 7 0.3 8 0.29 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 13 hydrophobe 1 2 acceptor 1 4 donor 1 5 donor 3 5 6 14 cation 5 5 6 8 10 14 rings 6 3 4 8 10 11 12 rings 14 0 0 0 0 0 0 0 1 8