12767891 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 3 4 5 6 7 8 8 8 8 9 9 9 10 10 11 11 13 13 13 14 14 14 15 16 10 11 12 12 15 16 17 9 10 13 18 11 14 19 12 16 12 17 15 20 21 15 22 23 24 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 8 9 13 10 18 2 1 9 8 11 14 19 1 1 10 1 8 12 16 1 1 11 2 12 9 17 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 24 0.996 0.997 3.0802 0.9191 -4.0951 1.3017 1.3039 -0.9405 -0.9403 0.5632 0.5637 1.2817 -1.9919 -1.9913 -2.9335 0.9429 0.9433 -1.2613 -1.2614 -1.5526 -2.5034 -2.5024 -1.5519 -3.5153 -2.766 2.7659 -0.0006 0.0002 0.0012 -1.7103 1.7095 -0.7834 0.784 -1.1262 1.1261 -0.0001 -1.2032 1.203 0.0001 -0.6695 0.6692 -1.1395 1.141 -1.3893 -2.1251 2.1256 1.3876 -0.0003 0.7084 0.708 0.9535 2.8532 0.7588 -2.4076 -2.4077 0.5229 0.5223 0.2756 0.2755 1.0966 -0.5085 -0.5099 -0.6005 -1.1202 -1.1203 1.5112 1.5102 -1.4928 -0.212 -0.2146 -1.4943 -1.5263 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00C2D29300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 76.7868 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.266 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10863032 1 17985537003800327400 10948715 1 17841145868191524176 12326174 3 17989200413140264251 12423570 1 16039783717643961308 12725867 57 18192417589730141149 13024252 1 15804045156263084288 13132413 78 17895182269245192756 144361 1 18266485219782985485 14817 1 16452092254228725408 15557651 10 17558233654053293688 16945 1 18194651891804845027 20511035 2 18119807168929274656 20559304 39 18186803543836418531 21524375 3 17840011176676576169 23419403 2 17117707559768782898 23559900 14 15898409474935106158 2748010 2 18054779581909731325 430814 3 17534348021990880757 5084963 1 17843665888670289443 5845 1 12812293245463319988 9999458 23 18268694151533539296 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 362.94 3.91 2.37 2.31 4.39 0 -0.24 0 0.53 -1.12 -0.26 -1.55 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 729.768 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 210.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.07.16 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 11 1 -0.29 10 0.43 11 0.43 12 0.58 15 0.29 2 -0.29 3 -0.29 4 -0.29 5 -0.29 6 -0.14 7 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 5 8 9 13 14 15 rings 7 8 9 10 11 12 16 17 rings 17 4 4 0 0 0 0 0 1 1