11829417 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 4 18 5 19 6 20 5 6 7 8 9 10 11 12 13 14 15 16 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 1 6 5 7 2 1 5 2 4 8 9 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 0.4938 -1.1025 2.0275 0.2345 -0.8367 1.5648 -0.2266 -2.1548 -0.451 2.3388 1.4538 -0.478 0.5575 -1.0955 -2.6754 -2.0054 -2.8322 0.8297 -1.7468 2.8663 -1.3679 1.4613 1.0217 -0.4713 0.553 0.2078 -1.3293 -0.0752 1.1351 -0.5431 0.8392 -0.7197 -2.0381 -1.9414 -0.5556 -0.8076 0.7015 -0.8404 2.1142 1.4214 -0.9672 0.7366 -0.5776 0.119 -0.3297 0.4946 1.3032 -0.7789 -1.1754 0.6884 1.3824 2.1769 1.5953 1.0395 0.0557 -1.5773 -1.1515 -1.7122 0.4139 -0.2907 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B480A900000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 18.3543 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.453 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 137420 1 13325435931979221483 16714656 1 17988071322114581069 20096714 4 18337107856726125472 21040471 1 17968086568745616168 23552333 60 18192692472269746929 24536 1 17626359265534713805 29004967 10 17989199395496577231 5084963 1 18262503823870460192 5943 1 9678656669355161322 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 147.03 2.25 1.43 1.11 0.16 0.26 0.02 -0.77 -0.4 -0.12 0.28 0.1 0.19 -0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 269.706 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 94.7 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 2 7 1 6 5 4 3 8 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 9 1 -0.68 18 0.4 19 0.4 2 -0.68 20 0.4 3 -0.68 4 0.28 5 0.28 6 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 8 2 2 0 0 0 0 0 1 1