6556 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 6 6 6 6 6 1 1 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 2 3 4 6 5 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 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 -0.5979 0.9206 -1.0244 -1.0428 1.7445 -1.0951 1.177 1.2069 -0.667 -0.6496 -2.1173 -0.6713 -2.1367 -0.702 2.8099 1.5844 1.5342 -0.0054 -0.0612 1.2664 -1.2354 0.0356 -0.0263 -0.9894 0.7627 1.2892 2.1572 1.3365 -1.2245 -1.2756 -2.1588 -0.0176 0.9839 -0.7855 0.4642 0.7063 -0.2702 -0.3304 -0.5698 1.4419 1.2312 1.3714 -1.3045 0.2444 -0.3023 -1.3598 -0.3814 0.1496 -0.3204 -1.0905 -1.2602 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000199C00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 1.3809 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.156 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 139733 1 8069215235292620683 16714656 1 18411149034191262663 20096714 4 17750804246313630892 21015797 1 10663823021989984283 21040471 1 18195235616488904585 24536 1 17203325607000806320 29004967 10 17977668937051560667 5943 1 11763002120534125155 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 102.9 1.89 1.24 0.86 0.73 0.03 0.04 0.01 -0.32 -0.65 -0.19 0.14 -0.01 -0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 172.511 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 72 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 0 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 2 1 5 hydrophobe 3 1 3 4 hydrophobe 5 0 0 0 0 0 0 0 1 1