6589 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 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 2 3 4 7 5 6 8 9 10 11 12 13 14 15 16 17 18 19 20 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 0.7182 -0.7182 1.0257 1.7804 -1.0254 -1.7806 0.816 -0.8161 0.9791 2.0345 0.3311 2.7716 1.8309 1.5745 -0.3308 -0.9785 -2.0342 -1.8312 -2.7718 -1.5751 0.2945 -0.2944 1.1919 -0.8053 -1.1919 0.8052 0.9147 -0.9146 0.6383 1.6112 2.0345 -0.3662 -1.4116 -1.4696 -2.0346 -0.6385 -1.6112 1.4118 0.3658 1.4693 -0.3661 -0.3659 0.8359 -0.4699 0.8359 -0.4698 -1.2676 -1.2674 1.7788 0.7508 0.8966 -0.6279 0.4398 -1.3157 0.8964 1.7789 0.7509 0.4398 -0.6275 -1.3158 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000019BD00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 6.4127 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.182 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 137420 1 14210207548903878447 16714656 1 17531538572250223695 20096714 4 18341602690404418173 21040471 1 17895747405347166253 24536 1 18042116725187677885 29004967 10 18060424577569916894 5943 1 16099473149988438040 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 123.48 2.2 1.33 0.97 0 0 0.14 0 -0.27 0 0.28 0 0 0.54 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 212.669 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 85.1 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 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 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 3 1 3 4 hydrophobe 3 2 5 6 hydrophobe 6 0 0 0 0 0 0 0 1 1