4655 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 26 27 8 7 6 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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 27 3 9 19 4 6 13 5 14 15 7 8 16 17 18 10 20 11 21 22 23 24 12 25 12 26 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 3 2 4 6 13 3 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 26 27 -4.192 3.5622 2.2 1.1905 -0.25 2.1019 -0.8661 -0.9288 4.532 -2.1968 -2.2594 -2.8935 1.9953 1.3851 1.3366 2.7593 2.3339 1.0991 3.6387 -0.3357 -0.4429 5.4952 4.7154 4.2589 -2.6796 -2.7967 -4.4683 -0.2167 0.339 0.1025 0.4321 0.2582 -1.3495 -0.9698 1.3302 0.0944 -1.1301 1.1699 -0.0601 0.7614 -0.1917 1.4667 -1.5698 -2.0524 -1.5832 1.3093 -1.8083 2.2911 0.5178 -0.9721 0.5745 -2.093 2.0069 -1.129 0.6145 -0.3197 0.1672 -0.9476 -0.5298 0.6356 -0.7099 0.0268 0.7347 -0.3235 0.4135 0.2382 1.0219 -1.8314 -1.2884 1.4826 -0.1727 1.005 -0.6249 -1.1521 0.1692 0.4285 0.8943 1.6806 -0.4667 0.851 0.421 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000122F00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 23.6881 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 17989208153003452581 11031198 65 14764353734243929940 11132069 177 18273495684415206428 11401426 45 18273211994068924861 12119455 92 16343703205548469917 12251169 10 18342458153242180236 12932764 1 17703214161943300806 13024252 1 15574712478601333045 14144814 61 18411136900908670904 15219456 202 17489034751387129844 15375462 189 18334852831497379386 15775835 57 18272652337553709266 16945 1 18272099296553894613 200 152 16081082688595799640 20201158 50 13623529047817651904 20510252 161 17917154892529699377 20528008 55 18201994443382388741 20645464 45 17346883355371148285 20653085 51 12751224922247465203 20871998 184 17917150606147147791 22445834 79 18334292033153930530 22485316 2 15864067689075344928 23402539 116 18060411422570301821 23552423 10 18047757280374081261 2748010 2 17982472407649222389 369184 2 18412259519587126005 449060 50 18273494581104600356 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 236.1 7 1.26 0.89 3.79 0.07 0.05 0.09 -2.1 -0.38 -0.04 0.15 0.03 -0.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 476.665 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 139.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 5 7 3 4 6 10 2 9 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.53 10 -0.15 11 -0.15 12 0.08 19 0.36 2 -0.9 20 0.15 21 0.15 25 0.15 26 0.15 27 0.45 3 0.27 4 0.14 5 -0.14 7 -0.15 8 -0.15 9 0.27 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 4 1 1 donor 1 2 cation 1 2 donor 6 5 7 8 10 11 12 rings 12 1 0 1 0 0 0 0 1 2