4362 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 6 7 7 7 8 8 9 5 6 4 5 6 7 10 11 8 9 12 13 14 9 15 16 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 -0.1002 -0.1134 0.3265 1.7408 -0.4274 -0.4317 2.5915 -1.7919 -1.7943 1.9653 1.9689 2.3907 2.387 3.6546 -2.6274 -2.6325 -2.3016 2.3021 0.0008 0.0036 -1.1291 1.1271 0.0054 -0.671 0.6626 0.894 -0.8858 -0.879 0.8891 0.0076 -1.3241 1.3122 0.1333 0.133 0.2342 0.5525 0.0639 0.0642 -0.7008 -0.2402 -0.2402 1.1495 1.1495 -1.3146 -1.3145 -0.4413 -0.4276 -0.4274 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000110A00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 3.6067 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12423570 1 11991576118188292677 161256 15 17471020644867105099 16714656 1 18410578387587875116 18185500 45 18261385710807838578 21040471 1 18338507530601279386 23552423 10 18046627806690639574 2748010 2 18266166417514790109 29004967 10 15985099717374380434 5084963 1 18129379302591630314 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 168.5 2.62 1.93 0.71 1.36 0 -0.03 0 -0.53 -0.43 0.13 0.19 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 347.182 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 98.2 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 10 1 -0.57 15 0.15 16 0.15 2 -0.57 3 -0.42 4 0.3 5 0.62 6 0.62 8 -0.14 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 1 acceptor 1 2 acceptor 5 3 5 6 8 9 rings 9 0 0 0 0 0 0 0 1 1