643941 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 3 5 8 9 4 10 6 11 12 13 14 7 15 16 17 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 3 2 10 4 6 11 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 -2.2494 1.5727 0.9262 -0.1463 2.6618 -0.83 -1.935 2.011 0.8408 1.3688 -0.5501 3.1388 2.2616 3.438 -1.2792 -0.1466 -2.4794 -0.5068 -0.5925 0.7526 1.1474 -0.5684 0.2951 -0.5274 -0.8754 -1.3732 1.4429 2.1409 -1.5512 -0.3171 0.164 0.9367 -0.3848 -1.1782 0.7723 0.5347 0.6857 -0.0165 -0.5264 -1.0369 -0.4131 1.4994 0.3017 1.3989 0.1593 -0.5976 -1.5137 -0.2788 -1.8026 -1.5528 -1.1194 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0009D36500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 0.8765 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 12897270 3 16660363679666312534 14390081 3 11314303940731469367 16714656 1 17313103051130819675 20096714 4 8574438680740318216 23552423 10 15937513871867967515 24536 1 17024284397466249214 29004967 10 18411692210131207520 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 138.19 3.35 1.07 1 0.51 0.21 -0.04 -1.27 0.2 0.14 -0.01 -0.18 -0.04 0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 248.396 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 88.5 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 1 14 35 30 34 2 39 18 22 24 33 28 29 40 6 27 32 25 15 26 4 10 3 5 7 19 16 9 17 38 8 13 12 37 11 20 23 21 31 36 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 9 1 -0.57 10 0.15 11 0.15 17 0.06 2 0.14 3 -0.29 4 -0.29 6 0.2 7 0.45 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 2 1 1 acceptor 1 5 hydrophobe 7 0 0 0 1 1 0 0 1 3