10927 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 14 15 4 5 7 8 6 9 10 11 12 13 2 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 1.2764 2.1038 -1.4093 -0.2841 -2.7753 1.0883 -1.331 -1.3148 -0.3658 -0.3581 -2.8969 -2.9145 -3.566 3.0766 1.9236 -1.2556 0.8896 -0.4293 0.6012 0.2366 -0.0426 -1.0647 -1.09 1.2429 1.2409 0.8498 0.8785 -0.52 0.6015 1.8885 0.0049 0.0036 -0.0123 -0.0087 0.0122 0.0004 -0.9025 0.8577 0.8769 -0.8962 0.9109 -0.8635 0.0079 0.0097 -0.0002 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00002AAF00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 2.7936 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 139733 1 9295277348648340295 14390081 3 18201154442342645745 20096714 4 18341894146758407136 21040471 1 18338799043085411238 23552449 11 18115857529883682370 29004967 10 18186807988816437585 5460574 1 9223236243258913029 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 112.63 3.39 1.01 0.59 1.44 0.14 0 -0.4 0.02 -0.41 0 0.06 -0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 199.07 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 74 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 8 9 11 6 2 10 7 4 5 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 6 1 -0.57 14 0.37 15 0.37 2 -0.8 4 0.06 6 0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 1 acceptor 1 2 donor 1 5 hydrophobe 6 0 0 0 0 0 0 0 1 2