11702 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 2 24 3 4 5 6 9 10 7 11 12 8 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 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 24 -0.0125 0.0007 0.0338 -1.2734 1.2696 -0.0135 -2.5905 2.5856 -0.8088 0.917 -1.3051 -1.2162 1.3068 1.2074 0.0055 0.8473 -0.9288 -2.7748 -3.4205 -2.61 2.7805 3.4142 2.6097 0.6638 -1.2998 -0.2722 1.0844 -0.4724 -0.4658 2.3081 -0.4346 -0.4477 1.1356 1.1504 0.259 -1.4605 0.2774 -1.4471 3.2189 2.3469 2.3344 0.5539 -0.6586 -1.1735 0.5298 -0.6593 -1.2083 -1.0925 1.0457 0.0429 0.7831 -0.8136 -0.8252 -0.1272 -0.0521 -0.0536 1.4845 1.4294 -1.6291 -1.2902 -1.6294 -1.3143 0.4809 -0.8 -0.7246 0.3782 -0.7302 0.7545 0.3954 -0.7382 0.7317 1.712 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00002DB600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 11.862 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.373 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 137420 1 14423182723470537696 14128692 85 17202197628087303463 16714656 1 18131070377044545591 20653085 51 16298677070598733094 20653091 64 18197780105655129803 23552449 1 18199467654272379564 29004967 10 18202288021418872446 5084963 1 13190340166598153454 5943 1 13365435679624001954 68250623 7 17837771492886433687 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 158.77 2.76 1.72 0.96 0.02 1.41 -0.06 -1.07 0.29 0 -0.06 0 -0.13 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 283.127 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 104.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 3 1 -0.68 2 0.28 24 0.4 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 1 donor 1 6 hydrophobe 1 7 hydrophobe 1 8 hydrophobe 8 0 0 0 0 0 0 0 1 1