6568 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 2 15 3 4 6 5 7 8 9 10 11 12 13 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 3 4 6 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 -0.5179 -0.4815 0.7346 -1.7765 2.0412 -0.3948 0.773 0.6481 -1.9132 -1.7906 -2.6384 2.1726 2.0763 2.8884 -1.2869 1.3557 0.0201 -0.6996 -0.6826 0.0064 0.0673 -1.73 -0.7459 -0.6865 -1.7156 -0.1552 0.0887 1.0124 -0.5583 1.7962 -0.1521 0.3432 -0.2436 -0.0414 0.094 1.4346 0.1282 -1.3362 -1.1284 0.319 0.3813 1.1775 -0.3355 -0.3081 0.248 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000019A800000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 1.0813 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 139733 1 9151183042719405787 16714656 1 18343025527159635622 20096714 4 17904767682729954632 21015797 1 9799105449437109619 21040471 1 17905328420675108636 24536 1 17201918124711558378 29004967 10 18336553818840458043 5460574 1 8718836383259418410 5943 1 9145207407512653853 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 97.03 2.36 1.07 0.64 0.48 0.29 0.02 -0.39 0.04 -0.2 -0.08 0 -0.02 0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 163.269 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 67 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 2 3 5 6 4 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 3 1 -0.68 15 0.4 2 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 3 1 1 acceptor 1 1 donor 1 5 hydrophobe 5 1 0 1 0 0 0 0 1 1