55267502 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 10 11 11 11 9 12 21 12 5 7 8 12 13 14 9 10 11 9 15 10 16 17 18 19 20 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 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 21 2.6531 -4.1485 -2.4753 -0.4918 -1.9286 2.196 0.3263 0.034 1.6701 1.3779 3.6302 -2.8433 -2.0545 -2.2645 -0.0874 -0.5932 1.7699 3.8617 4.2872 3.87 -4.7401 -2.1992 -0.2246 -0.1969 0.1938 0.0389 0.4846 -0.9309 1.4639 -0.7855 1.6093 0.6834 -0.1369 -0.8305 0.9197 -1.9201 2.348 2.6067 0.1645 0.3142 1.7418 -0.3391 0.0225 -0.0924 1.4419 -0.5508 -0.9192 0.1382 -0.4429 -0.3141 -0.0986 0.0305 0.5081 0.2769 -1.5757 -1.48 -0.6265 -0.393 0.2115 1.4441 -0.2864 0.6588 0.6818 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 034B50AE00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 23.8214 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20.356 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18411136961048899012 10980938 120 18343022194259602694 11471102 22 18408610270274491513 12032990 46 18337390435899821438 12251169 10 18341332279363565295 12346645 6 18273495671757281494 12932764 1 17774711021993782804 14251717 144 18410569604522562967 14252887 29 18260834799447288195 15219456 202 18262228924377929701 15501101 241 18408041805656993212 15775835 57 17561085825696467689 161256 15 18340770330385353094 16945 1 18411130368495697852 17844478 74 18186518787098726468 20201158 50 18186238437466594915 20279233 1 17967250905722938891 20281407 28 17894919511719925635 20645477 70 18339630145164544407 20711985 344 17460871778769879845 20871998 22 18055919797048404662 23557571 272 16877936105938723852 2748010 2 18195231227491257788 29004967 10 18333450945423930396 568465 68 18263373644931638576 581208 293 18410008866382061174 63268167 104 18343858922428972609 77492 1 17560796645637975335 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 237.09 5.71 1.67 0.89 3.07 0.34 0.13 0.86 1.14 -1.65 -0.05 0.43 0.02 0.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 482.097 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 138.9 Conformer RMSD 7 2012.01.18 0.6 Diverse Conformer ID List 6 2012.01.18 2 8 4 5 7 3 6 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.18 10 -0.15 11 0.14 12 0.66 15 0.15 16 0.15 17 0.15 2 -0.65 21 0.5 3 -0.57 4 -0.14 5 0.2 6 -0.14 7 -0.15 8 -0.15 9 0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 2 acceptor 1 3 acceptor 3 2 3 12 anion 6 4 6 7 8 9 10 rings 12 0 0 0 0 0 0 0 1 1