7580 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 2 3 14 15 4 6 5 7 8 16 9 17 10 18 11 19 12 20 13 21 12 22 13 23 24 25 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 2 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 20 21 22 23 24 25 -0.0016 -1.2519 1.2689 -1.8366 1.8336 -1.837 1.8338 -3.0062 3.0031 -3.0066 3.0035 -3.5911 3.5881 0.004 0.0039 -1.3923 1.3861 -1.3929 1.3867 -3.4615 3.4584 -3.4622 3.4593 -4.5017 4.4988 0 -0.0001 0.0001 1.208 -1.208 -1.2081 1.2081 1.208 -1.2081 -1.2079 1.2079 0.0002 -0.0003 -0.8649 0.8649 2.1566 -2.1536 -2.1567 2.1539 2.1486 -2.1486 -2.1483 2.1484 0.0002 -0.0003 -1.4531 -0.64 -0.6271 -0.2598 -0.26 -0.2602 -0.2603 0.5004 0.5002 0.5 0.4997 0.8803 0.8799 -2.1313 -2.1314 -0.5494 -0.5514 -0.5501 -0.552 0.7965 0.7962 0.7958 0.7955 1.4722 1.4717 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001D9C00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 33.7957 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.149 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 13110688198977238499 10799339 124 18410855430063390995 11031198 65 14836133147323289909 11127187 94 11818994097765647097 11471102 22 18335419080170287162 12251169 10 18410856572524691487 12382932 28 18412825776412203097 12696612 119 18410013264507895140 12932764 1 18410296908247625718 13296908 3 15647048291540099039 13581323 91 18260269646233646487 13693222 15 18334294300991426345 13705890 14 11602540914443285194 13764800 53 15698005184016010799 14144814 61 18410855460128161795 15375462 189 17822567201669384034 15653759 3 18334576810944615488 15775835 57 17418370320149068600 17804303 29 18264217902210651326 18186145 218 13182746947965541092 19049666 15 17978509732691837245 200 152 18199450199667571087 20279233 1 17603574227574253919 20281407 28 16950559952538370414 20361792 2 15719112469889654735 20528008 55 18411414021073360613 20653085 51 11240008866612024951 20671657 53 12757145762630616406 20871999 31 9655280511584203185 21065199 12 18410856551049855361 21501925 9 18187365471403072063 22169311 14 18337954493442920281 22445834 79 18260546697373242227 22802520 49 9295285058172652679 230 275 16487262045119917276 23402539 116 18342166757835255349 25 1 12319470908255436780 5374978 207 18411423929700088705 81228 2 15720214098804400596 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 267.53 6.66 1.51 1.06 0.02 0 0.14 0 -2.71 0 -0.11 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 573.958 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 139.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 0.29 10 -0.15 11 -0.15 12 -0.15 13 -0.15 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.14 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 3 -0.14 4 -0.15 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 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 6 2 4 6 8 10 12 rings 6 3 5 7 9 11 13 rings 13 0 0 0 0 0 0 0 1 1