10930 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 17 18 4 5 6 8 7 9 10 11 12 13 14 15 16 2 1 1 1 1 1 1 1 1 1 1 1 1 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 2.0624 1.6371 -1.2091 -0.047 -1.2026 -2.5572 1.3163 -1.0946 -0.0357 -0.1779 -2.0549 -0.2962 -1.2683 -2.5857 -2.7414 -3.3777 2.5225 1.0227 -0.7146 0.7902 0.1463 0.4895 -1.3503 0.5382 0.1008 0.6947 1.5671 -0.0168 -1.6129 -1.645 -1.9523 1.6117 0.0007 0.3117 0.633 1.4849 0.6736 -1.0103 -0.2597 0.6841 -0.5778 0.3504 0.1397 -1.2024 0.8893 1.6486 -1.2142 -1.1161 0.3351 0.5644 1.2867 -0.3387 -1.4802 -1.4221 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00002AB200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 8.4893 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 16714656 1 18343308063146236053 18185500 45 18337101345513461258 20096714 4 17749112218040352948 21040471 1 18059580148376271171 24536 1 17386276709447462681 29004967 10 17240760644968738336 5460574 1 8790882995160831689 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 133.21 3.08 1.1 0.9 0.3 0.39 -0.11 -0.25 0.12 0.42 -0.02 -0.39 -0.06 -0.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 240.283 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 86.6 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 4 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 6 1 -0.57 17 0.37 18 0.37 2 -0.8 4 0.06 7 0.57 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 3 1 1 acceptor 1 2 donor 3 3 5 6 hydrophobe 7 0 0 0 0 0 0 0 1 2