14466466 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 6 8 11 24 12 25 12 7 8 15 7 9 10 12 13 11 14 16 17 18 19 20 21 22 23 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 5 12 6 13 2 1 8 1 5 11 14 3 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 25 1.2967 2.7798 -2.9596 -1.703 0.5417 -0.3946 -0.6607 1.6729 -1.368 -0.3578 2.9508 -1.7981 -0.8814 1.7861 0.6695 -1.4572 -2.3713 -1.0427 -0.0513 -1.3518 0.3225 3.8097 3.1639 3.6027 -3.7185 -1.547 0.5753 0.2766 2.0805 1.0106 -1.1341 0.1803 0.1692 -2.2378 -0.9952 0.6546 0.9671 0.0121 0.2003 1.3021 -2.3168 -2.0719 -3.2151 -1.9344 -0.754 -0.2113 0.0405 1.6941 0.8917 0.7759 0.4436 -1.1303 0.1723 -0.43 0.5314 -0.1239 0.6353 0.9325 0.2898 -1.6526 0.2673 0.0647 1.6989 2.0213 -0.4376 1.3794 -0.114 -0.0874 -2.1292 -2.0465 -1.9994 0.5593 0.5399 -1.5402 -0.1977 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00DCBDA200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 24.0945 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 45.728 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 17979623542313227117 10353120 184 18050283962120775606 12138202 97 18409448102693860599 12716758 59 18342182171934751666 13024252 1 17750228269666287706 13380535 21 18339655489555522210 14817 1 13381848592197635733 15775835 57 18343016670747199632 16945 1 18410570712512985353 20511035 2 17836905829205483169 21028194 46 18342453695145144456 21040471 1 18340195306851594850 22802520 49 18200888352175932310 23235685 24 17988925548197181241 23419403 2 16975404504295026907 23552423 10 18048876286678922739 241688 4 15962869417379244811 2748010 2 18193834838711976257 5084963 1 18127683834023356579 528862 383 18116705223373707866 68250623 7 18412539881993818299 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 228.21 3.61 1.99 1.1 1.2 0.42 0.41 -1.27 0.08 -0.91 0 0.24 0.17 -0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 443.449 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 140 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 9 4 13 6 11 3 7 12 8 2 5 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 13 1 -0.46 11 0.28 12 0.66 15 0.36 2 -0.68 24 0.4 25 0.5 3 -0.65 4 -0.57 5 -0.9 6 0.23 7 0.33 8 0.5 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 3 3 4 12 anion 3 6 9 10 hydrophobe 5 1 5 6 7 8 rings 12 2 1 1 0 0 0 0 1 1