2519 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 11 12 12 12 13 13 13 14 14 14 9 10 8 10 12 7 11 13 9 10 14 8 11 8 9 15 16 17 18 19 20 21 22 23 24 2 2 1 1 1 1 1 1 1 1 1 1 2 2 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 20 21 22 23 24 0.47 -3.1271 -0.9686 2.2182 -1.3477 1.4119 0.8579 0.3897 0.0307 -1.9061 2.5032 -1.4276 3.1926 -2.2969 3.5163 -1.0451 -2.5186 -1.0447 4.1992 3.0468 3.0466 -1.8087 -2.9322 -2.9346 2.5688 -0.4436 -1.3125 0.1412 1.0797 -1.9372 0.2592 -1.0264 1.422 -0.2495 -1.1998 -2.696 1.2061 2.1881 -1.5787 -3.1973 -2.7596 -3.1963 0.7801 1.8092 1.8083 3.1651 2.1027 2.1021 0.0006 -0.0003 0 -0.0003 -0.0001 0.0002 -0.0008 -0.0004 -0.0006 -0.0004 0.0003 0.0008 0.0003 0.0007 0.0008 -0.8937 0.0011 0.8957 0.0002 -0.8992 0.9004 -0.0003 0.8881 -0.8849 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000009D700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 22.901 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.487 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18338799025773621285 11132069 177 18339075025094499008 12524768 44 18342463625094026902 13140716 1 17978511158789908153 16945 1 18338517550775811621 193761 8 15816500986559935910 20588541 1 18339082691204868851 21501502 16 18338796715286957384 22802520 49 18128840606503503494 2334 1 18338516344016692929 23402539 116 18270382932679789735 23552423 10 18262240993325675966 23559900 14 18199193898169584358 241688 4 18266458702623303353 2748010 2 18266180539182415717 5084963 1 17698433339235542986 528886 8 18267580380709240570 53812653 166 18198902694142226312 66348 1 18339079396917369615 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 256.45 4.01 2.83 0.58 0.71 0.08 0 -0.48 0 -0.81 0 0.01 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 550.88 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 143.9 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 15 1 -0.57 10 0.69 11 0.04 12 0.3 13 0.26 14 0.3 15 0.15 2 -0.57 3 -0.42 4 0.05 5 -0.42 6 -0.57 7 -0.24 8 0.29 9 0.71 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 5 1 1 acceptor 1 2 acceptor 3 4 6 11 cation 5 4 6 7 8 11 rings 6 3 5 7 8 9 10 rings 14 0 0 0 0 0 0 0 1 1