8128 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 8 4 5 9 10 6 11 12 7 13 14 8 15 16 3 3 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 -4.1803 4.1798 -0.6955 0.6954 -1.794 1.7945 -3.1266 3.1267 -0.7905 -0.8185 0.799 0.8095 -1.6888 -1.6907 1.6817 1.6997 -0.3598 0.3615 -0.319 0.3173 0.7438 -0.7444 0.1262 -0.1256 -0.9549 -0.9753 0.9333 0.9929 1.3806 1.3928 -1.3709 -1.4038 0.0002 0.0092 0.0013 -0.0312 0.01 0.0003 0.0047 0.0055 0.8909 -0.8699 -0.9337 0.8265 0.8958 -0.8673 0.8927 -0.8701 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001FC000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 0.6299 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 18410012130419965065 12932764 1 15625646216090484751 14325111 11 18338798914088705799 18342897 14 17632581535138618177 20719005 15 18410573985526049482 21293036 1 18131633387306817984 23402539 116 12540692648349647267 3248919 1 15647630951087865883 5460574 1 9223225247757500423 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 154.67 7.71 0.8 0.6 0 0 0 0 0.03 0 0 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 279.799 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 95 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 5 4 10 9 6 8 2 3 7 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 6 1 -0.56 2 -0.56 5 0.2 6 0.2 7 0.36 8 0.36 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 3 1 1 acceptor 1 2 acceptor 4 3 4 5 6 hydrophobe 8 0 0 0 0 0 0 0 1 1