7358 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 3 4 4 4 5 5 6 6 6 7 7 7 5 21 3 4 5 8 6 9 10 7 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 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 -2.418 0.004 1.2759 -0.0821 -1.234 2.5699 -0.1158 0.0215 1.2669 1.2771 0.7638 -0.9766 -1.2064 -1.2985 2.5828 2.7128 3.4254 -0.987 0.7865 -0.1749 -2.362 -0.57 -0.4066 -0.8044 1.0977 -0.906 -0.4446 2.0337 -0.9319 -1.8905 -0.3492 1.3767 1.2819 -1.9943 -0.4636 -0.8489 0.6385 -0.8622 1.8451 1.9381 3.0727 -0.9878 0.257 0.3089 -0.4652 0.6512 -0.4535 0.2506 -0.549 1.2744 -0.6229 -1.4624 1.2903 1.2589 -0.5739 -1.4523 1.2675 0.3037 -0.2904 -1.1824 -1.1595 -0.2079 1.1333 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001CBE00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 4.9688 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 137420 1 13105859414132048808 16714656 1 18342458097360119654 20653091 64 18193564599485873675 20711978 78 16127534740093181022 21040471 1 17545321878433687260 23552449 1 18266172838585869084 24536 1 17200223734549236898 29004967 10 18409452513393132466 5943 1 15527355713433303049 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 138.19 2.68 1.7 0.8 0.74 1.1 -0.01 -1.14 0.2 -0.42 -0.29 0 0.1 0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 240.14 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 92.3 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 1 16 7 13 17 12 11 2 18 5 15 14 6 8 3 10 9 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 3 1 -0.68 21 0.4 5 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 1 donor 1 6 hydrophobe 1 7 hydrophobe 7 0 0 0 0 0 0 0 1 1