74663 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 4 5 8 16 9 17 6 8 7 9 7 10 11 12 13 14 15 1 1 1 1 1 1 2 1 2 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 0.0001 -2.7934 2.7935 -1.0896 1.0896 -0.7078 0.7076 -2.3985 2.3985 -1.3651 1.3649 -2.3682 -3.1584 3.1584 2.3682 -2.1701 2.1703 0.49 1.1012 1.101 -0.2503 -0.2502 -1.455 -1.455 0.3591 0.3592 -2.2368 -2.2369 1.0349 -0.4047 -0.4047 1.035 1.8414 1.8413 -0.5518 0.6627 0.6627 -0.2184 -0.2184 0.3245 0.3245 -0.4929 -0.493 0.6772 0.6771 -1.353 -0.6819 -0.6821 -1.3529 0.7628 0.763 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000123A700000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 3.3931 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.448 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 17096102319871510737 14325111 11 18409167714079800279 14390081 3 18272649056203956681 20645464 45 18340768251557865060 20653085 51 17560816427951547881 21040471 1 18261115183571078598 29004967 10 16805612416990838511 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 167.61 3.78 1.38 0.78 0 0.43 -0.02 -2.01 -0.41 0 -0.24 0 -0.1 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 341.437 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 99 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 2 4 8 6 7 5 1 3 9 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 13 1 -0.28 10 0.15 11 0.15 16 0.4 17 0.4 2 -0.68 3 -0.68 4 -0.04 5 -0.04 6 -0.15 7 -0.15 8 0.46 9 0.46 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 5 1 4 5 6 7 rings 9 0 0 0 0 0 0 0 1 1