22810194 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 8 5 6 9 7 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 1 2 4 3 8 2 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 -0.2329 0.7655 -1.6523 0.264 1.0193 2.1036 -2.2671 -0.3323 0.3423 -2.3102 -1.6473 0.3728 -0.4458 1.2255 1.5009 0.0901 1.6788 2.6752 2.7232 1.9476 -1.7627 -2.2261 -3.3183 0.6164 -0.5702 0.2989 1.9006 -1.0194 -0.2675 -0.9589 0.8402 -1.4259 1.1453 0.2094 1.7721 2.7193 2.2259 -0.2343 -1.3052 -1.8943 0.4959 -1.1701 0.077 -1.863 -0.9371 -1.0368 0.3224 0.1974 -0.1994 -0.3565 -1.2441 0.883 0.3973 1.394 0.7378 0.0358 -1.2922 -1.4379 -0.1921 0.0506 -1.8352 -1.7455 -1.2609 0.3461 0.9268 1.9105 0.0448 1.4907 0.1004 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 015C0E5200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 7.4388 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.228 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18337935870622961242 137420 1 16745014031769190289 21040471 1 17398954873111270772 23552449 11 18262800803858360163 24536 1 18272378572327936481 29004967 10 18343303656261818715 5943 1 12725121841962697820 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 144.06 2.62 1.54 1.02 0.76 0.71 0.17 -0.93 -0.6 -0.01 0.28 -0.4 -0.23 0.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 250.721 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 98 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 1 5 7 2 8 4 9 6 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 0 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 4 hydrophobe 1 7 hydrophobe 3 2 5 6 hydrophobe 7 1 1 0 0 0 0 0 1 1