6550 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 4 5 5 6 6 7 7 8 8 7 8 5 6 5 6 7 8 9 10 11 12 13 14 15 16 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 -1.4947 -1.9666 2.262 0.1286 1.2573 1.2456 -0.7379 -0.6943 1.3126 1.3901 1.3541 1.2987 -0.1236 -1.5092 -0.0904 -1.1933 2.1052 -1.7526 -0.1044 -0.0486 0.6653 -0.7513 0.853 -0.9665 0.4984 1.7331 -0.4891 -1.84 1.4046 0.3607 -1.7534 -0.4208 -0.1517 0.1029 -0.0221 0.0141 -0.7211 0.7773 0.8586 -0.858 -1.8016 -0.5204 1.8348 0.6777 1.58 1.4539 -1.3223 -1.6651 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000199600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 19.4642 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12423570 1 14612274881973662892 137420 1 14434978163927724129 18185500 45 18194122043132985103 20653091 64 17549829231936633003 21040471 1 18125158234249893056 23552333 60 17677033759046078435 23552449 1 18413387648355525176 29004967 10 18049438441826218763 5084963 1 17769368323243141553 5943 1 14387789345366958018 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 162.51 2.44 1.99 0.95 0.44 0.61 0.01 -0.46 0 -1.57 -0.04 0.03 -0.02 -0.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 300.383 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 106.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 6 4 5 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 7 1 -0.29 2 -0.29 3 -0.52 5 0.26 6 0.26 7 0.29 8 0.29 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 1 3 acceptor 4 3 4 5 6 rings 8 0 0 0 0 0 0 0 1 1