81831 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 8 8 8 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 5 6 7 14 10 26 11 27 12 28 29 9 13 15 10 11 12 16 17 18 19 20 21 14 22 23 24 25 1 2 2 1 1 1 1 1 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 22 23 24 25 26 27 28 29 3.2886 -4.2513 -1.7532 -1.7397 4.3693 3.2946 3.4614 -0.6174 -1.823 -3.0442 -1.8017 -1.7915 0.5773 1.8308 -0.619 -3.0526 -3.0491 -2.7201 -0.9928 -0.9922 -2.7192 0.6466 0.6572 1.8689 1.8676 -4.9856 -2.6213 -0.9368 4.3861 0.013 -0.0063 -2.4406 2.4446 -0.2027 -1.1639 1.346 0.0054 0.0019 0.0076 -1.2515 1.2535 0.0004 -0.0073 -0.8159 0.9042 -0.862 -1.2975 -1.2736 1.27 1.306 -0.8815 0.887 0.8674 -0.9142 0.002 -2.5567 2.4016 -1.1044 0.1274 -0.1763 0.134 0.1376 -1.0752 0.977 0.6756 -0.8327 0.0117 -0.9299 0.9133 0.9142 -0.0088 -0.8679 -1.4377 -1.5605 -1.5965 1.5123 1.6485 1.6608 1.4967 0.6318 0.6247 -1.5259 -1.4818 -0.8136 -0.287 -0.409 -1.474 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00013FA700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 23.0758 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.958 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12162725 195 18272368650974815664 12916754 54 16917068871363904988 12932764 1 18040154020123768164 13024252 1 13045945711786147477 13533116 47 18337104562386359642 14144814 61 18335702711141472056 14713566 1 18260543437872625883 15775835 57 17603304856021150562 187816 3 18410852166621449575 20279233 1 18342740736742556926 20528008 55 18410569608579783023 20645477 70 16845018905857866742 23380061 50 18337946895793525248 23402539 116 18341886386248258949 23557571 272 18196938983576064346 23559900 14 18412821408936806800 3248919 1 18411142424437112846 74978 22 18333454257102133116 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 251.77 7.37 1.71 1.04 4.83 0.05 -0.03 -0.03 -0.58 -1.02 0.47 0.2 -0.04 0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 467.876 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 159.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 8 7 9 5 3 2 4 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 1.38 10 0.28 11 0.28 12 0.28 13 0.27 14 0.11 15 0.36 2 -0.68 26 0.4 27 0.4 28 0.4 29 0.5 3 -0.68 4 -0.68 5 -0.68 6 -0.65 7 -0.65 8 -0.9 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 1 8 donor 4 1 5 6 7 anion 14 0 0 0 0 0 0 0 1 1