51401877 1 2 3 4 5 6 7 8 9 10 11 12 13 53 53 8 7 6 6 6 6 6 6 6 1 1 3 -1 1 2 3 4 5 5 5 6 6 7 7 8 8 9 10 8 11 6 7 11 10 12 9 13 9 10 1 1 1 3 2 1 1 1 1 2 1 1 2 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 1.7038 1.7038 2.7602 -3.9044 -1.3147 -0.6176 -0.617 1.4749 0.7777 0.7772 -2.7439 -1.1735 -1.1726 3.1163 -3.1161 -0.0004 -0.0001 0.0003 -1.2078 1.2082 -0.0002 1.2079 -1.2081 0 -2.1437 2.1442 -0.001 0.0015 -0.0002 0.0001 -0.0001 -0.0018 0.0016 0 0.0016 -0.0017 0 -0.0026 0.0024 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 0310549500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 33.7119 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 18338234971997780911 13380535 76 17980194511144968660 13380536 305 18338805623012407484 14817 1 11016847339209486452 161256 15 18196089945888096622 16945 1 18410855460191458821 19021347 4 17834111222893107960 193761 8 17762338020436463908 20511035 2 17825677913084383770 20588541 1 18334299759779042322 20645477 70 18336257973641932519 20871998 184 16470382686424215204 20871998 22 18053383193257622294 21040471 1 17978229692329460480 21524375 3 17901657494889501393 2334 1 17978511167216188544 23530152 11 18122628524277032758 23552423 10 18340766035138625023 241688 4 17906173953738192008 2748010 2 18047761678030039614 7364860 26 18411419513972574208 81228 2 17401481550831601344 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 239.4 4.03 3.8 0.66 4.46 0 0 0 0 -4.06 0 -0.1 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 459.465 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 151.7 Conformer RMSD 7 2010.09.21 0.4 Diverse Conformer ID List 6 2010.09.21 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 13 1 -0.08 10 0.08 11 0.48 12 0.15 13 0.15 2 -0.08 3 -0.83 4 -0.56 5 0.07 6 -0.15 7 -0.15 8 -0.17 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 hydrophobe 1 2 hydrophobe 1 4 acceptor 6 5 6 7 8 9 10 rings 11 0 0 0 0 0 0 0 1 1