12682 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 8 8 8 8 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 1 1 1 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 19 20 21 0.0004 0.9938 -0.9322 -0.9927 0.9323 1.9349 -1.8163 -1.9318 1.8116 2.479 2.6629 1.4348 -1.2693 -2.3269 -2.5777 -2.4761 -2.6598 -1.4299 2.5726 1.2608 2.3232 -0.0008 -0.9334 -0.9938 0.9315 0.9925 -1.8124 -1.9306 1.8131 1.9339 -2.3244 -1.2611 -2.5729 -2.6585 -2.4755 -1.4267 2.3242 1.2643 2.5743 1.4342 2.6622 2.4776 0.0002 0.9725 -0.9724 0.9729 -0.9726 0.3724 -0.3731 0.3736 -0.3736 1.172 -0.2329 -0.2374 0.2363 -1.1731 0.2324 1.1736 -0.2339 -0.2338 0.2359 0.2317 -1.1738 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000318A00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 14.5113 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 0 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 17762060934737131313 12423570 1 12568054621654802293 137420 1 10493174818671133038 14993402 34 18122624942247810805 15219459 52 18266740173394704359 23211744 25 17112962527129225047 23552423 10 18337107972642776310 4369600 1 17621031392694777675 5943 1 9583250396013395971 68250623 7 18338532896678337346 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 179.95 2.56 2.55 1.02 0 0 0 -0.01 -0.03 0 0.03 0 0 -0.89 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 315.642 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 119.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 9 1 1.19 2 -0.58 3 -0.58 4 -0.58 5 -0.58 6 0.28 7 0.28 8 0.28 9 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 0 9 0 0 0 0 0 0 0 1 1