8417 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 7 7 8 9 10 11 11 12 12 14 14 14 15 15 15 6 13 7 14 9 15 13 6 8 11 10 8 9 16 10 17 12 18 13 19 20 21 22 23 24 25 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 2 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 21 22 23 24 25 -2.0922 2.9154 2.6697 -4.3734 -0.7256 -0.8288 1.6836 0.5436 1.5609 0.2985 -1.9429 -3.1359 -3.2709 3.5052 3.1927 0.6533 0.1943 -1.8668 -4.0489 4.4844 2.8853 3.6436 4.0772 2.4545 3.4879 1.107 -1.2036 1.4973 0.9073 -0.8585 0.4973 -0.635 -1.4262 0.7237 1.298 -1.6343 -1.0493 0.3847 -1.7475 2.1392 -2.4827 2.3535 -2.6906 -1.6218 -2.156 -2.5556 -0.9687 2.711 2.8284 1.3986 0.2534 -0.2783 0.3189 0.2197 -0.1863 0.1132 -0.1481 -0.3174 0.1522 0.2845 -0.3516 -0.2175 0.099 0.9006 -0.8423 -0.5517 0.5187 -0.5845 -0.3395 0.6366 1.3018 1.6571 -0.5487 -1.2646 -1.5924 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000020E100000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 66.9137 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.404 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10130415 120 18340764862327736194 10608611 8 18411697703542286325 10967382 1 18412826888777012725 10980938 120 18341897441077424982 11132069 177 18201151062171618267 11471102 20 18412540998932721997 12251169 10 18339919320806431386 12644460 14 18260556614885174192 12932764 1 17385995153051132551 13140716 1 18412542111018203907 13380535 21 18339369672287325055 14144814 61 18342739654183756659 14325111 11 18412826914879236297 14897335 6 18341328984823033885 15196674 1 18412545427291878383 15219456 202 18409735092471616347 15442244 35 18339360764641288728 15536298 74 18343864433410018560 15669948 3 17987513878451983039 15775835 57 18341337785395724173 16945 1 18269280053749953263 18186145 218 18186235130241745031 19422 9 18410574011201102611 20645477 70 18411417302291634119 21267235 1 18412553119040709615 21501502 16 18340483460534287463 21501925 9 18340756096563359018 2255824 54 18259987076520609106 2334 1 18340768255357096614 23366157 5 18113335336773294710 23402539 116 17987221254172500085 23402655 69 18273206500900790005 23463225 33 18411134727676383098 23552423 10 18335699468298920554 23559900 14 18273217461435997566 2748010 2 18341333378600951591 474 4 17750520770103947172 5104073 3 18412266147059359155 53812653 166 18058444473055687744 57096353 35 18198338653245837727 63268167 104 18342744047914188673 7364860 26 18343021103833710148 8809292 202 18335707130663274483 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 285.22 6.48 2.12 0.75 2.04 0.09 0.01 0.65 -0.3 -1.54 0.09 -0.32 -0.02 -0.86 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 612.629 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 158.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.23 10 -0.15 11 -0.18 12 -0.14 13 0.71 14 0.28 15 0.28 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.36 3 -0.36 4 -0.57 5 0.03 6 0.08 7 0.08 8 -0.15 9 0.08 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 5 1 2 acceptor 1 3 acceptor 1 4 acceptor 6 1 5 6 11 12 13 rings 6 5 6 7 8 9 10 rings 15 0 0 0 0 0 0 0 1 1