10007 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 17 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 3 21 22 4 5 6 7 13 14 15 16 17 18 19 20 8 9 10 23 11 24 12 25 12 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 26 -4.3512 3.8152 2.4695 1.4365 2.3276 2.3994 -0.0206 -0.6739 -0.6736 -2.019 -2.0187 -2.6914 1.6099 1.6165 1.3877 3.1352 2.3565 1.4563 3.2049 2.4882 4.523 3.9242 -0.1606 -0.1604 -2.5305 -2.5299 0.0006 0.0525 0.0003 -0.002 1.2315 -1.2781 -0.0015 -1.2091 1.2069 -1.2084 1.2075 -0.0001 0.8693 -0.8699 1.2117 1.2789 2.1617 -1.3428 -1.311 -2.1757 0.081 0.9151 -2.1556 2.153 -2.1571 2.1567 0.5921 -0.4381 0.1596 -0.998 1.0651 1.0059 -0.5962 -0.4153 -0.4183 -0.0457 -0.0487 0.1375 -1.6469 -1.6494 1.6269 1.806 0.486 1.5587 1.7498 0.3828 0.2952 -0.9706 -0.5577 -0.5633 0.0953 0.0899 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000271700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 21.1363 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 18410574011200946757 11031198 65 15554454006481200148 11062470 55 15285359526499234653 12119455 92 17131833136280599357 12251169 10 18413385449316140096 12932764 1 18411127043879585950 13581323 91 18408321073025658263 14144814 61 18336262366522602936 15775835 57 18410857654962075258 16945 1 18409719673264639221 17804303 29 18265614277967782974 18175812 5 17917995018002070765 18186145 218 16271927082313526453 19422 9 17822293418762530010 200 152 14129053729391850500 20510252 161 18271530788696897745 20528008 55 18343297093815521381 20559304 39 18041286521005227756 20645464 45 17917435323744655551 20653085 51 13901899042314460571 20871998 184 18200598119639988871 22445834 79 18114456769255072114 22485316 2 13984660378006885323 23402539 116 18059850658744678109 23463225 33 18187647972745149655 23552423 10 18043531822501648173 2748010 2 18049453547879995551 369184 2 18411971468904669895 69090 78 17918270965804433375 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 243.84 6.28 1.37 0.99 1.58 0.02 0.08 0 1.47 -0.01 0.16 -0.43 -0.01 -0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 486.763 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 146.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.18 10 -0.15 11 -0.15 12 0.18 2 -0.99 21 0.36 22 0.36 23 0.15 24 0.15 25 0.15 26 0.15 3 0.27 4 0.14 7 -0.14 8 -0.15 9 -0.15 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 4 1 2 cation 1 2 donor 3 3 5 6 hydrophobe 6 7 8 9 10 11 12 rings 12 0 0 0 0 0 0 0 1 1