7488 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 8 9 9 10 11 12 11 12 7 9 11 8 10 12 8 13 14 10 15 16 1 1 2 2 2 1 1 2 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 -3.8575 3.8575 -3.3798 3.3798 -1.3921 1.3922 -0.6207 0.7714 -0.7716 0.6206 -2.8433 2.8435 -1.0781 1.3281 -1.3282 1.078 -1.2759 1.276 1.3063 -1.3062 0.0872 -0.0872 1.2492 1.162 -1.1621 -1.2494 0.1783 -0.1782 2.2351 2.0935 -2.0936 -2.2352 -0.0012 -0.0007 0.0001 0.0003 0.0006 -0.0004 0.0003 -0.0003 0.0005 0 0.0004 0.0003 0.0004 -0.0003 0.0007 0.0001 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001D4000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 34.4975 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 5.074 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18411140225055102452 10608611 8 18410290298298614844 11132069 177 18411694361746246984 11806522 49 18338231699644372239 12032990 46 18411423899102846751 12932764 1 17313378985425502210 13380535 76 18337109081129466946 14144814 61 18410856563934757010 14325111 11 18410856555344867744 14993402 34 18410855490192933124 15536298 74 18342176670165970044 16945 1 18266741281369620487 18186145 218 18187644674231248518 193761 8 17617941777879138311 19422 9 18411984645685050834 20645477 70 18342173323880518887 21501925 9 18337383937144667771 23402539 116 18341603807201241446 23402655 69 18268976602412403381 23463225 33 18336827498567531798 23559900 14 18341328899751953922 2748010 2 18338799047206240341 5104073 3 18410855451538228184 528886 8 18411694383221025003 53812653 166 18271522121611007104 8809292 202 18115030839427825875 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 238.96 6.72 1.62 0.61 0 0 0 0 0 0 0 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 482.836 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 137.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 5 2 6 3 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 16 1 -0.21 10 -0.15 11 0.69 12 0.69 13 0.15 14 0.15 15 0.15 16 0.15 2 -0.21 3 -0.57 4 -0.57 5 0.09 6 0.09 7 -0.15 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 1.8.1 OEShape openeye.com 2012.05.21 1 6 5 6 7 8 9 10 rings 12 0 0 0 0 0 0 0 1 1