10044 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 6 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 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 0.6389 -0.8723 1.351 1.3617 0.8193 -1.6492 -1.6493 -0.8991 0.9903 1.2017 2.4313 1.0044 2.4408 1.2177 0.3811 0.3637 1.8827 -1.2138 -2.6832 -1.6871 -1.7002 -1.2055 -2.6792 -0.0001 0 1.2548 -1.2315 -0.023 1.2447 -1.2449 0.0008 2.1716 1.3511 1.2085 -2.166 -1.1845 -1.2927 -0.9205 0.8509 -0.0172 2.1641 1.2034 1.3251 -1.3177 -2.1652 -1.2099 -0.0016 -0.431 -0.5521 -0.5902 1.528 0.0239 0.023 -1.53 -0.0748 -1.6332 -0.3706 -0.146 -0.4022 -1.6746 1.9756 2.004 1.7954 -0.3772 -0.3374 1.1144 1.1136 -0.3661 -0.3506 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000273C00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 17.3961 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.174 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 137420 1 7961233177670726922 16714656 1 17832151519536584782 20096714 4 18261679181480728357 21040471 1 18268142055147104085 23552333 60 17677878201498763019 24536 1 18339065047584601653 29004967 10 18049175654452595091 5084963 1 18056475050399124341 5943 1 13886613429690801433 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 144.06 2.18 1.5 1.07 0.55 0.02 -0.44 0 0.18 0.13 0.24 -0.38 -0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 256.036 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 98.1 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 0 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 2 3 2 6 7 hydrophobe 4 1 3 4 5 hydrophobe 7 0 0 0 0 0 0 0 1 1