69803454 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 10 11 11 11 12 12 12 5 13 24 13 5 7 8 12 14 9 10 11 9 15 10 16 17 18 13 19 20 21 22 23 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 5 1 4 12 14 3 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 -3.5926 4.6218 2.8469 -1.7498 -3.2136 0.9896 -0.9815 -1.1485 0.3882 0.2212 2.4543 -4.1274 3.2914 -3.5222 -1.435 -1.7257 0.9761 0.6783 2.6667 2.7854 -3.9662 -5.1821 -3.9528 5.163 -1.9411 -0.1422 -1.4758 0.2013 -0.0189 0.6081 0.6834 -0.0773 0.8867 0.1261 0.8252 0.7156 -0.391 0.2354 0.9042 -0.4528 1.2605 -0.0966 1.1024 1.6583 0.3996 0.5358 1.796 -0.9297 -0.2209 0.1117 -0.3636 -0.1838 -0.3642 0.1515 -1.2436 1.0436 -1.0759 1.2111 0.33 0.6184 -0.0141 -1.3847 -2.2062 1.884 -1.91 2.1717 1.3696 -0.3018 1.655 0.3816 0.5696 -0.1104 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04291DBE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 25.9429 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 31.438 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10130415 120 16415194593957978393 10465860 250 17561081410485768833 11062470 55 17632858607420422232 11206711 2 16298651833507915455 11769659 78 18341608256734865743 12032990 46 16950572090253183497 12251169 10 14764340548773212088 124424 183 17346596366157654345 12500047 106 18272083877716169319 12932764 1 17749656446553103897 13675066 3 16988842782769746772 13705890 14 18410289259037478274 13760787 19 18131636715774655741 13760787 5 16081078277659105545 14289901 80 18057881544713954161 14350558 41 18341618169382234959 14911166 2 16515398599288133119 14993402 34 14923660882759328502 16945 1 16515675676239594129 17834072 33 18338240478409884276 17834074 16 18341894116852326967 18186145 218 15719674350411958997 19026448 4 18272081738427103033 19026448 5 18342180011376525061 19422 9 18337955696392511301 200 152 18343300379444351954 20201158 50 18040719143362406794 20281475 54 18407758127472861750 20528008 55 12391504278561770440 21293036 1 16008751311751563124 22485316 2 18409444773983215270 23402539 116 17240756281456032358 26918003 58 17988922258363008682 2748010 2 16155411998337559865 4072396 5 15625661583931869285 449060 23 18040711480866398735 76465 3 18041826360098591786 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 261.74 7.52 1.35 1.09 2.05 0.66 0 2.23 -0.29 -0.75 0.19 -0.26 -0.18 -0.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 522.26 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 159.4 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 10 14 18 12 7 20 6 15 13 11 16 2 19 5 8 4 17 3 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.23 10 -0.15 11 0.2 13 0.66 15 0.15 16 0.15 17 0.15 18 0.15 2 -0.65 24 0.5 3 -0.57 4 -0.14 5 0.37 6 -0.14 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 3 1 5 12 hydrophobe 3 2 3 13 anion 6 4 6 7 8 9 10 rings 13 1 0 1 0 0 0 0 1 1