12675 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 9 9 9 9 9 9 9 9 9 9 9 9 6 6 6 6 6 1 2 3 4 5 6 7 8 9 10 11 12 13 13 14 15 13 13 14 14 15 15 16 16 16 17 17 17 14 15 16 17 1 1 1 1 1 1 1 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 -0.5039 0.5137 0.7151 2.0412 -0.714 -2.034 1.1098 2.9322 2.4511 -1.1272 -2.4869 -2.9046 0.0033 1.1564 -1.1526 1.9169 -1.9166 -1.8801 -1.8692 0.4194 -1.1974 0.4324 -1.1947 1.596 1.2638 -0.0448 1.5896 -0.0494 1.2654 -1.0514 -0.2819 -0.2805 0.6463 0.6364 0.9557 -0.9672 1.6962 1.1124 -1.6864 -1.1174 -0.8099 0.3447 -1.3242 0.8383 1.3167 -0.3723 -0.0019 0.6218 -0.6184 -0.2919 0.3038 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000318300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 6.7124 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 0 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12423570 1 11318235562363024290 12808571 1 17559141854778834481 13024252 1 13407618009484613804 13027679 85 16376055050921657283 13299463 15 16557909090325037380 14817 1 11008809926285304297 15775835 57 18410284817899187676 16945 1 18410583885051133383 19837323 101 18198916970439288698 20511035 2 17461696447113967036 21922407 69 18336250302138888019 22802520 49 17774178871440472436 23402539 116 17772170158206957358 23419403 2 16311690834591325402 2748010 2 17606095326464499892 430814 3 18409726257396756303 5084963 1 18190994907425220486 528886 8 18343027666153413486 63268167 104 18261098660884566860 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 262.57 3.41 1.62 1.36 0 0.25 0 -1.07 -0.01 0 0 -0.01 0.09 -0.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 559.776 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 144.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 5 2 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.34 10 -0.34 11 -0.34 12 -0.34 13 0.68 14 0.68 15 0.68 16 1.02 17 1.02 2 -0.34 3 -0.34 4 -0.34 5 -0.34 6 -0.34 7 -0.34 8 -0.34 9 -0.34 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 0 17 0 0 0 0 0 0 0 1 1