7966 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 2 19 3 4 8 5 9 10 6 11 12 7 13 14 7 15 16 17 18 1 1 1 1 1 1 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 17 18 19 2.3952 1.0436 0.3402 0.3405 -1.1391 -1.1389 -1.8414 1.0614 0.4526 0.8338 0.8316 0.4529 -1.6271 -1.2419 -1.2416 -1.6268 -2.8821 -1.8661 2.816 0.0001 0 1.264 -1.2639 1.2639 -1.2641 -0.0001 0.0054 1.3476 2.1497 -2.1508 -1.3477 2.1467 1.3385 -1.3386 -2.1469 -0.0001 0 -0.8088 -0.1198 0.3271 -0.1659 -0.1659 0.205 0.205 -0.2855 1.4238 -1.2547 0.2519 0.2522 -1.2547 -0.2231 1.2946 1.2946 -0.223 0.0575 -1.3822 0.218 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001F1E00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 2.1085 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 18410859858332915524 18185500 45 18336260227634229203 20096714 4 18051412859935552051 21040471 1 18266737978555724081 23552423 10 18260835856394669886 29004967 10 18410580620881308859 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 138.19 2.29 1.55 0.65 0.69 0 -0.01 0 0.1 -0.32 -0.02 -0.04 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 262.741 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 84.6 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 3 1 -0.68 19 0.4 2 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 1 acceptor 1 1 donor 6 2 3 4 5 6 7 rings 7 0 0 0 0 0 0 0 1 1