31246 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 4 4 5 9 10 4 6 11 12 7 13 14 8 15 16 17 18 19 20 21 22 2 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 -0.0004 -1.286 1.2863 0 -2.5337 2.534 -3.8035 3.8032 -1.2951 -1.2652 1.2871 1.2737 -2.5248 -2.5371 2.5493 2.5139 -3.8471 -4.6845 -3.858 3.87 4.6843 3.834 1.4551 -0.5868 -0.5864 0.2252 0.2905 0.2913 -0.5442 -0.5447 -1.2031 -1.249 -1.2052 -1.2461 0.9056 0.982 0.9512 0.9391 -1.2231 0.1043 -1.1424 -1.1794 0.1043 -1.1883 -0.0102 -0.0128 -0.0271 -0.0165 0.033 0.0046 0.0026 0.0263 -0.9188 0.8599 -0.9312 0.8477 0.9408 -0.8181 -0.8709 0.8892 0.8602 0.0374 -0.9126 -0.8631 0.0475 0.9113 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00007A0E00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 -1.2051 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 10219947 1 18202004343202800407 11062470 55 18410575088963340451 14325111 11 18410856555344835266 20719005 15 18410856563966580779 21293036 1 18186521020391912942 29004967 10 18408890637207603555 5460574 1 9151175350522564967 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 158.77 6.45 0.99 0.61 0 0.21 0 -1.51 -0.08 0 0 0 -0.02 -0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 281.921 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 104.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 9 14 6 30 32 17 24 27 31 36 29 21 4 8 23 26 28 18 34 2 35 3 25 33 13 5 19 20 22 11 12 10 15 7 16 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 4 1 -0.57 2 0.06 3 0.06 4 0.45 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 1 acceptor 1 7 hydrophobe 1 8 hydrophobe 8 0 0 0 0 0 0 0 1 2