26934 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 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 3 21 4 19 20 4 5 12 6 13 7 8 14 15 16 9 17 10 18 11 22 11 23 24 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 3 1 5 4 12 2 1 4 2 3 6 13 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 1.4631 3.4346 1.1149 2.05 -0.3482 2.0069 -0.8786 -1.1228 -2.2266 -2.4708 -3.0226 1.2464 1.7665 2.7436 1.0313 2.2292 -0.2824 -0.7005 3.4879 3.7143 0.9447 -2.656 -3.0906 -4.0719 -0.7792 0.6147 0.3433 0.4124 0.1874 -0.8631 -1.0839 1.3193 -1.2278 1.1752 -0.0983 1.2391 1.2612 -0.812 -0.9946 -1.7599 -1.9821 2.3144 1.4567 -0.1551 -0.7225 -2.2192 2.0547 -0.2103 -1.4832 0.1152 -0.6681 0.5603 -0.3121 1.4039 -0.1781 -0.128 0.1501 0.2004 0.3395 -1.2889 1.1936 2.2148 1.8812 0.8154 -0.3076 -0.2323 -0.4571 -0.4921 -2.3045 0.2613 0.3486 0.5961 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000693600000003 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 23.7938 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.374 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18272651285587233041 11031198 65 16702308948786013588 12897270 3 9583511049030912328 12932764 1 17967534545088938148 13839132 238 18129948858020467805 15076042 46 18264478486450278768 15219456 202 17989214711265455078 15775835 57 18261111842065397513 16945 1 18131069359401085861 20201158 50 17917713500075719309 20645464 45 18131072614796333743 20653085 51 13686295811545134555 20871998 184 18129102393223619559 21040471 1 18193566575365885045 22445834 79 17967806111570738098 23235685 24 17775564238822151000 23402539 116 18271512166098081805 23552423 10 17896888866078868837 2748010 2 18122358886841931343 3248919 1 18059571356478177873 369184 2 18260821596955222817 5084963 1 18058746705682802965 75552 356 18335982064161660915 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 215.52 4.63 1.33 1.04 0.89 0.03 0.09 -0.26 -0.93 -0.51 -0.09 0.6 0.22 -0.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 438.886 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 125.7 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 3 1 2 4 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.68 10 -0.15 11 -0.15 17 0.15 18 0.15 19 0.36 2 -0.99 20 0.36 21 0.4 22 0.15 23 0.15 24 0.15 3 0.42 4 0.27 5 -0.14 7 -0.15 8 -0.15 9 -0.15 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 5 1 1 acceptor 1 1 donor 1 2 cation 1 2 donor 6 5 7 8 9 10 11 rings 11 2 2 0 0 0 0 0 1 1