5230 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 15 8 8 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 4 4 5 5 5 6 6 6 7 7 8 8 8 2 3 5 8 18 7 19 20 6 9 10 7 11 12 13 14 15 16 17 1 2 1 1 1 1 1 1 1 1 1 1 1 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 1.537 1.6306 1.6311 -3.6974 -0.0497 -1.2536 -2.5739 2.7759 -0.0711 -0.0956 -1.2168 -1.1808 -2.6215 -2.6532 2.6246 3.7733 2.7469 2.4492 -4.5687 -3.6483 0.1263 0.4307 1.3249 0.3397 -0.7271 0.1872 -0.5729 -1.1087 -1.5391 -1.1894 0.988 0.675 -1.3626 -1.048 -1.9701 -0.7045 -1.4628 0.8309 -0.1884 0.766 0.0528 -1.526 0.9308 -0.0727 0.1858 -0.0034 0.1077 0.3251 -0.5498 1.1784 0.7455 -0.9833 -0.65 1.0913 -0.3317 0.1313 1.3595 -1.8892 -0.0476 -0.9972 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000146E00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 -6.1969 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 16917062248376816746 12932741 1 18130237067706176739 12932764 1 18341901839387810099 14325111 11 18410853295855164771 14390081 3 18413386553655550113 23235687 12 17418368121104766053 23552449 11 17989204862884287728 29004967 10 15410899565003788242 3248919 1 17603863468210551315 5084963 1 18040715844373816723 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 151.77 5.05 1.08 0.92 3.83 0.02 -0.19 0.43 0.07 -0.59 0.14 -0.54 -0.27 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 254.894 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 103.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 13 14 8 11 16 3 2 4 12 5 15 7 9 10 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 8 1 0.97 18 0.5 19 0.36 2 -0.77 20 0.36 3 -0.7 4 -0.99 7 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 1 4 cation 1 4 donor 8 0 0 0 0 0 0 0 1 1