23618134 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 17 17 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 2 3 4 5 6 7 8 9 10 10 10 10 11 11 11 12 12 13 13 15 15 16 16 17 18 12 13 14 14 15 16 17 18 19 11 12 15 20 13 16 21 14 18 14 19 17 22 17 23 24 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 10 11 12 15 20 3 1 11 10 13 16 21 3 1 12 1 10 14 18 3 1 13 2 11 14 19 3 1 15 5 17 10 22 2 1 16 6 11 17 23 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 -1.5223 -1.5225 -2.4101 -3.4449 1.9545 1.9542 4.1379 -0.3926 -0.3932 0.3225 0.3225 -0.8963 -0.8964 -1.912 1.7699 1.7699 2.3568 -0.5989 -0.5988 0.1135 0.1134 2.3112 2.3112 2.0666 2.7548 -2.7548 -0.0002 0.0003 2.7321 -2.7322 -0.0001 1.703 -1.7023 0.7916 -0.792 1.1261 -1.1262 0 1.1916 -1.192 -0.0001 0.6695 -0.6693 1.1547 -1.1551 1.3103 -1.3108 -0.0001 -0.3855 -0.3848 -2.3199 0.3634 0.0624 0.0627 -0.0554 2.5408 2.5411 -1.1306 -1.1306 -0.1993 -0.1992 -0.5951 -0.7862 -0.7861 -0.0253 1.2137 1.2139 -2.1462 -2.1461 -1.7341 -1.7341 1.0285 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0168625600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 88.4849 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.317 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10863032 1 18121217580317899876 10948715 1 18193278713477535929 12423570 1 11258224102060711925 13024252 1 15213304135637072308 13140716 1 18266742570112997414 14817 1 16689282939847090603 16945 1 18410843369863795614 19010151 120 17418100965464546208 20600515 1 15410607142160831925 20691752 17 17914301746034196847 21330990 113 16541847643346423810 21501502 16 18123191461509043575 22344851 262 18130792217861747748 2334 1 17978792642414439190 23419403 2 17483377995916823671 23559900 14 18271802480392008216 2748010 2 18048602808984038948 5845 1 11578327971450239253 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 407.84 4.15 2.99 2.03 2.13 0 1.08 0 -1 0.36 0.36 -0.99 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 805.962 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 240.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 2 3 6 7 4 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.29 12 0.43 13 0.43 14 0.58 15 0.29 16 0.29 17 0.29 2 -0.29 3 -0.29 4 -0.29 5 -0.29 6 -0.29 7 -0.29 8 -0.14 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 5 10 11 15 16 17 rings 7 10 11 12 13 14 18 19 rings 19 6 2 4 0 0 0 0 1 1