10045 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 3 21 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 2 7 8 3 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 -1.4698 0.631 -0.8631 1.3951 0.705 1.3389 -1.7371 -0.8924 1.3527 2.4514 0.9779 0.1972 1.7474 0.2584 2.4036 0.9088 1.2639 -2.7499 -1.3492 -1.8498 -2.3724 1.2488 -0.0283 0.0406 1.2148 -0.0607 -1.2871 -1.1281 0.0807 1.2917 1.1735 2.1377 0.8002 -0.0354 -0.9711 -1.2837 -2.2051 -1.341 -1.0143 -2.0902 -1.1531 1.2835 0.0106 -0.0165 -0.4542 -0.5088 1.5252 -0.552 -0.0044 -1.5507 -1.601 -0.2193 -0.0914 1.9734 1.8647 1.9381 -0.2912 -0.1388 -1.6436 -0.4081 -0.3478 1.0839 -0.3493 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000273D00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 16.9742 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 137420 1 14317869227729584978 16714656 1 17836371818847236324 20096714 4 18261396602644655629 21040471 1 18123180213016159885 24536 1 18338781364984131869 29004967 10 18121233231305379099 5943 1 17268673869490754738 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 138.19 2.09 1.41 1.06 0.62 0 -0.47 -0.07 0.23 -0.07 0.25 -0.32 -0.06 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 247.939 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 90.9 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 3 1 -0.68 21 0.4 3 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 1 acceptor 1 1 donor 4 2 4 5 6 hydrophobe 7 1 0 1 0 0 0 0 1 1