31388 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 16 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 2 2 2 5 6 6 7 7 7 8 8 9 9 10 11 12 12 12 5 3 4 5 6 20 8 9 10 11 12 10 13 11 14 15 16 17 18 19 1 2 2 1 1 1 2 1 2 1 1 1 1 2 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 3.9283 1.7575 2.0782 2.17 2.3374 0.0327 -2.724 -0.7097 -0.6032 -2.0881 -1.9815 -4.1976 -0.2341 -0.0442 -2.6558 -2.4657 -4.4718 -4.5519 -4.7201 2.1742 -0.7669 0.2534 1.646 -0.7834 -0.1328 0.1136 -0.1093 1.2242 -1.1086 1.1128 -1.2201 -0.229 2.1841 -1.9883 1.9854 -2.1776 -1.2373 0.4656 -0.0109 0.5797 1.2092 -0.4384 -0.724 -1.3758 1.1215 -0.2074 0.1583 0.1936 -0.4253 0.3764 -0.2425 0.3543 0.3747 -0.7315 0.6885 -0.4157 0.6827 1.1236 -0.5825 1.845 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00007A9C00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 13.5116 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.315 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10130415 120 18409731780956879161 10857977 72 18202566198176912041 11132069 177 18131634474250106915 12251169 10 18341602733585953008 12932764 1 17749394788407641717 13581323 91 18342731910357748050 14325111 11 18342469144532995709 15219456 202 17346315943083862738 16945 1 18411144610612376647 17846911 113 17988921167609951729 18522853 295 18410860966434679331 19026448 4 14908190759084425157 20279233 1 17418374701057986415 20559304 39 18335143076855271920 20645464 45 17275378815687331275 20645476 183 17678193765467800615 20671657 53 15285635422872850282 21501925 9 18411696582239005674 22445834 79 18114171995785689354 23402539 116 18058995234239757701 23463225 33 18408322185348334891 23552423 10 18410584993263595775 2748010 2 17981899544673775077 3248919 1 18273218611959341765 369184 2 17749388200059717181 5084963 1 17987533536385161389 7364860 26 18272376416507944820 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 235.95 6.29 1.36 1.05 0.33 0.24 0.01 -1.2 2.03 0.03 -0.14 0.95 -0.13 -0.49 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 462.083 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 143.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 0.02 10 -0.15 11 -0.15 12 0.14 13 0.15 14 0.15 15 0.15 16 0.15 2 1.45 20 0.42 3 -0.65 4 -0.65 5 -0.58 6 -0.01 7 -0.14 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 4 1 3 acceptor 1 4 acceptor 1 5 donor 6 6 7 8 9 10 11 rings 12 0 0 0 0 0 0 0 1 1