7737 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 3 3 4 5 5 6 6 7 7 8 8 9 10 3 16 4 5 15 8 6 7 9 11 10 12 9 10 13 14 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 3.5997 -3.3676 2.7454 -2.7755 1.3483 0.5298 0.7847 -1.4155 -0.852 -0.5972 0.9571 1.4 -1.4746 -1.0194 3.1605 4.0017 -0.6708 -0.2654 0.4029 -0.1659 0.2589 1.3883 -1.013 -0.0258 1.246 -1.1552 2.3846 -1.9086 2.1378 -2.1546 1.3237 -0.6044 -0.146 -0.7254 -0.1441 0.3595 -0.0167 0.0056 0.087 0.2354 0.1317 0.213 -0.0744 0.0717 0.1475 0.2928 -0.2097 -1.0287 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001E3900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 30.1771 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18412829100685176642 11062470 55 14345796045591153454 11206711 2 18335140843235291373 12032990 46 18409739473021987507 12897270 3 18408602556687249093 14325111 11 18410576197128349288 16945 1 18409736170186563320 193761 8 17689154504626408363 21040471 1 18121218946228263345 21293036 1 18334856147001083173 23235685 24 18408601474223621697 23402655 69 18194384621213995157 23552423 10 18045227041935789250 2748010 2 18049447237950610042 29004967 10 18334020501211009601 369184 2 14979958038786442642 5084963 1 18344146990222823728 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 184.09 4.46 1.3 0.65 0.63 0.18 -0.01 -0.79 -0.67 0.12 0.05 -0.18 -0.01 -0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 382.142 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 105.6 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 4 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.38 10 -0.15 11 0.15 12 0.15 13 0.15 14 0.15 15 0.4 16 0.4 2 -0.16 3 -0.52 4 -0.14 5 0.1 6 -0.15 7 -0.15 8 0.3 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 1 1 anion 6 5 6 7 8 9 10 rings 10 0 0 0 0 0 0 0 1 4