785 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 3 13 4 14 5 7 6 8 6 9 10 8 11 12 1 1 1 1 2 1 2 1 1 1 1 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 2.7558 -2.7561 1.3949 -1.3948 0.6976 -0.6973 0.6974 -0.6975 1.2354 -1.2288 1.2289 -1.2353 3.0709 -3.071 0 -0.0001 0 0 -1.208 -1.208 1.208 1.2079 -2.1522 -2.1559 2.1559 2.1521 0.9202 -0.9203 -0.0001 -0.0002 0 0.0001 0.0001 0 0 0.0001 0.0001 0 -0.0001 0 -0.0001 -0.0002 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000031100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 17.2898 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 16714656 1 18410858763158453070 18185500 45 18410852178794357127 20096714 4 18338799017194314155 21040471 1 18338517542185870531 23235685 24 18410853265399964484 23402655 69 18195508317802667005 23552423 10 18045228141510753006 29004967 10 18261399935618171313 5084963 1 18343864419966084017 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 152.9 2.84 1.38 0.59 0 0 0 0 0 0 0 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 319.077 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 86.6 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.53 10 0.15 11 0.15 12 0.15 13 0.45 14 0.45 2 -0.53 3 0.08 4 0.08 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 0.15 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 3 1 1 donor 1 2 donor 6 3 4 5 6 7 8 rings 8 0 0 0 0 0 0 0 1 3