16259 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 5 21 22 3 4 11 12 5 13 14 6 7 15 16 8 17 9 18 10 19 10 20 23 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 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 4.3364 0.9527 1.9578 -0.4697 3.3938 -1.1081 -1.1177 -2.4243 -2.4338 -3.0871 1.114 1.1184 1.8069 1.78 3.56 3.5805 -0.5998 -0.6168 -2.9329 -2.9499 5.2866 4.1906 -4.1118 0.0042 0.0102 0.0128 0.0043 -0.0194 -1.2064 1.2096 -1.2121 1.2039 -0.007 0.8857 -0.8644 0.9063 -0.8548 -0.9222 0.8469 -2.1503 2.1577 -2.1548 2.1422 -0.0702 -0.8131 -0.0114 0.8189 -0.9272 0.2275 -0.4285 -0.2932 -0.2038 -0.2016 0.2578 0.2602 0.4899 -1.5695 -1.5697 0.8476 0.8766 -0.8912 -0.9369 -0.3795 -0.3757 0.4373 0.4416 0.458 1.4102 0.8497 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00003F8300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 13.8986 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18342461469167851369 12251169 10 18410294722346752492 12932764 1 17530961380570403140 13024252 1 14490190501484132597 14325111 11 18341052934616709062 15219456 202 17917439665914562838 20645464 45 17917435319296733335 20871998 184 18201164359538332895 21119208 17 10664103350426678776 23402539 116 18271799130143178085 23552423 10 17683540789513993141 2748010 2 17976841795702557829 369184 2 18343585131428342383 75552 356 18409171029900054231 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 200.81 6.19 1.21 0.83 6.56 0 0.03 0.01 -1.77 -1.03 0 0.27 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 401.642 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 117.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 6 3 4 2 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.99 10 -0.15 17 0.15 18 0.15 19 0.15 2 0.14 20 0.15 21 0.36 22 0.36 23 0.15 4 -0.14 5 0.27 6 -0.15 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 1 cation 1 1 donor 6 4 6 7 8 9 10 rings 10 0 0 0 0 0 0 0 1 1