11428 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 6 6 6 6 6 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 2 18 3 4 7 5 8 9 6 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 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 -0.0245 0.002 -1.2556 1.2664 -2.5358 2.5476 0.0029 -1.2552 -1.2609 1.2649 1.2763 -3.4087 -2.6118 -2.5811 3.4205 2.6002 2.6129 -0.0097 1.3591 0.0249 -0.7027 -0.6903 -0.0004 0.0095 0.0808 -0.7584 -1.7304 -0.739 -1.7208 -0.5741 1.0008 0.0921 -0.5545 0.0854 1.0181 1.3142 0.2361 -0.265 0.2233 0.2252 -0.2106 -0.209 -1.3593 1.3189 -0.1579 1.3212 -0.1486 0.1172 0.2246 -1.3003 0.1347 -1.2997 0.2105 1.2075 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00002CA400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 1.2502 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 139733 1 9007059067008502555 14390081 3 18408320007868656556 16714656 1 18343867705711056502 20096714 4 18339359798400163115 23552423 10 18117565024292150822 29004967 10 18411141350373626330 5460574 1 10159700196271709391 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 117.61 3.42 1 0.65 0.04 0.2 -0.01 -0.19 -0.33 -0.01 0.1 0 -0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 201.471 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 79.8 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 5 7 6 4 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 3 1 -0.68 18 0.4 2 0.28 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 1 acceptor 1 1 donor 1 5 hydrophobe 1 6 hydrophobe 6 0 0 0 0 0 0 0 1 1