349435 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 9 9 10 10 11 11 12 7 8 7 8 17 5 6 9 7 13 14 8 10 11 15 12 16 12 18 19 2 2 1 1 1 1 1 2 1 1 1 1 2 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 17 18 19 -3.3256 -0.6203 -1.9433 0.3531 -0.9823 0.4831 -2.1857 -0.7196 1.5147 1.7514 2.7784 2.8961 -1.0569 -1.0572 1.4385 1.8677 -2.7663 3.6688 3.879 -1.0931 2.6198 0.738 -0.8483 -1.5277 0.542 -0.6248 1.3961 -1.6362 1.1377 -1.0452 0.3417 -2.1648 -2.1609 -2.7211 2.2182 1.3346 -1.6669 0.8038 -0.0003 0.0024 -0.0013 0.0001 0.0014 -0.0006 -0.0007 -0.0002 0.0008 -0.0013 0.0004 -0.0008 -0.8881 0.8937 0.0017 -0.002 -0.0015 0.0009 -0.0012 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000554FB00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 30.5058 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.394 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18266741474690680038 11206711 2 18337114462454217070 12032990 46 18410018766224019899 12524768 44 18341899618541675502 12897270 3 18410572872892123598 13380535 76 17907852908104802877 14325111 11 18410573976661834276 161256 15 18413670231686693896 16945 1 18410856521254219686 17844478 74 18040442109244723507 193761 8 17978509728518461767 19973954 147 18339081463060409102 20201158 50 18335418001769849675 20871998 184 18201717306196033887 21040471 1 18050568430963647328 21501502 16 18338239245806718842 2334 1 18410573980903969605 23463225 33 18409449197657033910 23552423 10 18260833665760622486 23559900 14 17406838385396826270 241688 4 18409730634021354193 2748010 2 18410853244014766477 5084963 1 18201156564098460642 528886 8 18339920544967043298 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 230.23 4.07 2.11 0.59 0.34 0.79 0 -1.16 0 0.29 0 -0.05 -0.02 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 501.779 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 123.4 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 17 1 -0.57 10 -0.15 11 -0.15 12 -0.15 15 0.15 16 0.15 17 0.37 18 0.15 19 0.15 2 -0.57 3 -0.49 4 -0.14 5 0.2 6 0.09 7 0.57 8 0.54 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 acceptor 1 3 donor 6 3 4 5 6 7 8 rings 6 4 6 9 10 11 12 rings 12 0 0 0 0 0 0 0 1 3