359 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 4 13 5 14 6 15 7 8 7 9 8 9 10 11 12 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 -2.598 0.5026 2.0954 -1.3149 0.2543 1.0606 -1.0606 -0.2542 1.3149 -1.8826 -0.4595 2.3421 -3.2023 1.4648 1.7376 0.9195 -2.7097 1.79 0.4656 -1.3715 0.9059 -0.9059 1.3715 -0.4655 -1.6176 2.4391 -0.8215 0.1573 -2.8519 2.6944 0.0002 0 -0.0001 -0.0001 0 0.0001 -0.0002 -0.0001 0.0002 -0.0002 -0.0001 0.0002 0.0001 0.0001 -0.0003 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000016700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 19.3933 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 12423570 1 10507144706607273894 16945 1 18266459806519562341 18185500 45 17762902065321702615 21040471 1 18266459986887304128 23552423 10 18339361847162918949 241688 4 17329991296156172696 2748010 2 18337676415774791279 29004967 10 18048319942332429171 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 167.61 2.3 2.3 0.58 1.14 0.78 0 -0.78 0 -1.14 0 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 352.538 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 95.2 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.53 10 0.15 11 0.15 12 0.15 13 0.45 14 0.45 15 0.45 2 -0.53 3 -0.53 4 0.08 5 0.08 6 0.08 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 donor 1 2 donor 1 3 donor 6 4 5 6 7 8 9 rings 9 0 0 0 0 0 0 0 1 5