71653 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 7 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 2 3 3 4 5 5 6 6 6 7 8 8 9 9 10 11 5 7 14 4 7 8 15 16 11 17 18 9 10 11 10 12 13 2 1 1 1 1 2 2 1 1 1 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 17 18 3.0535 -3.0326 -0.834 0.5159 -3.8887 3.207 -1.6287 1.0273 -1.134 0.2395 2.4749 -1.7615 0.6618 -3.3854 -4.7785 -4.0871 2.7587 4.2214 1.2563 -0.4364 -1.3574 -1.1936 0.6087 -1.0311 -0.2666 0.0557 1.022 1.1887 0.1539 1.9059 2.1879 -1.385 0.4145 0.64 -1.9417 -1.0173 -0.0014 0.0782 0.0185 -0.0062 -0.1677 -0.0586 0.0528 0.0045 0.0644 0.0395 -0.0239 0.1007 0.0495 0.0354 0.2893 -1.167 -0.0699 -0.0731 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000117E500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 32.3009 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 37.059 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18410014338254785749 11062470 55 18411418423209331469 12032990 46 18409738360836402395 12932764 1 16226318296057790619 14325111 11 18410575101980176105 16945 1 18340497715382854896 193761 8 17619069434622783825 20201158 50 18342741788777474886 23235685 24 18410568500668209157 23402655 69 18268413661143810261 23552423 10 18260831527130705118 2748010 2 18123190370402668894 369184 2 18413388752309442984 5084963 1 18271525304028532640 528886 8 18411414042147335507 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 195.6 5.28 1.34 0.57 1.22 0.03 0 -0.3 -0.2 -0.32 0.01 0.01 -0.02 0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 404.691 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 111.2 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 8 7 3 2 6 4 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.57 10 -0.15 11 0.54 12 0.15 13 0.15 14 0.4 15 0.36 16 0.36 17 0.37 18 0.37 2 -0.51 3 -0.31 4 -0.31 5 -0.71 6 -0.8 7 0.41 8 0.4 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 7 1 1 acceptor 1 2 donor 1 4 acceptor 1 5 donor 1 6 donor 3 2 3 7 cation 6 3 4 7 8 9 10 rings 11 0 0 0 0 0 0 0 1 12