6603697 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 8 7 6 6 6 6 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 6 6 7 14 7 4 12 13 5 8 9 6 10 7 11 1 1 2 1 1 1 1 1 1 2 1 1 1 5 4 10 6 7 11 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 2.5103 1.1078 -2.936 -1.6065 -0.8889 0.4461 1.3672 -1.0724 -1.7204 -1.479 0.8999 -2.8498 -3.4158 3.1117 0.2349 -1.2904 -0.2291 -0.4315 0.8703 0.9867 -0.1408 -1.1043 -0.9281 1.7604 1.9649 0.1053 -1.1267 -0.5245 0.5881 -0.3512 0.4657 -0.1015 -0.306 -0.2694 -0.0256 0.5745 -1.071 -0.5108 -0.3972 1.4251 0.5259 0.7434 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0064C3B100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 11.3414 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.429 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18336536196441852065 139733 1 10447926170103022341 14390081 3 10159699071290958187 20096714 4 9727628401796678549 20711978 78 17702663220449544166 24536 1 18196356031806899740 29004967 10 18408042909489909849 5460574 1 9727638306117850533 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 127.34 3.38 1.09 0.68 1.09 0.01 0 0.51 0.82 -0.13 -0.14 -0.03 -0.01 0.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 235.738 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 79.9 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 1 7 8 2 9 3 10 4 6 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 1 -0.65 10 0.15 11 0.15 12 0.36 13 0.36 14 0.5 2 -0.57 3 -0.99 4 0.41 5 -0.29 6 -0.14 7 0.71 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 2 acceptor 1 3 cation 1 3 donor 3 1 2 7 anion 7 0 0 0 1 1 0 0 1 1