10706 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 7 8 8 9 10 11 12 12 12 6 18 7 19 9 20 11 6 8 11 7 9 10 13 10 14 12 15 16 17 1 1 1 1 1 1 2 2 1 1 1 2 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 0.4883 -2.2398 -3.2726 2.7984 0.8379 -0.0188 -1.4005 0.313 -1.9253 -1.0686 2.2837 3.2042 0.9392 -1.4645 3.0462 3.0474 4.2445 -0.2542 -3.1566 -3.4501 2.1117 1.7283 -0.8403 1.0558 -0.2556 0.8452 0.6535 -1.548 -0.639 -1.7397 -0.0789 -1.2932 -2.4344 -2.7517 -1.8889 -1.8891 -0.9519 2.7404 1.4023 -1.7965 0.0007 -0.0003 -0.0008 -0.0006 0.0008 0.0003 -0.0002 0.0009 -0.0002 0.0004 -0.0001 -0.0009 0.0012 0.0004 -0.9036 0.9019 -0.0015 0.0003 -0.0005 -0.0006 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000029D200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 31.909 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.381 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11206711 2 18408881832835902957 12032990 46 18410581673148672947 12423570 1 12397455900680237081 13380535 76 18123184611220855111 14325111 11 18410855438885498852 16945 1 18266459991134597286 193761 8 17329710336744641031 20871998 184 18273214179347636999 21040471 1 18338516335315871618 21501502 16 18411703170987876060 2334 1 18410573980967260140 23402539 116 18271512144043327903 23402655 69 18267848512198665077 23463225 33 18336546019311769066 23552423 10 18260551121516520102 23559900 14 18198905817459442518 2748010 2 18411136896481821966 369184 2 18342174475015831522 5084963 1 18201720660533862874 528886 8 18267016155007984105 7364860 26 18342459296426186948 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 223.48 4.28 1.98 0.58 1.03 0.35 0 -0.61 0 -0.23 0 0.02 -0.04 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 474.327 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 125.1 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 17 1 -0.53 10 -0.15 11 0.42 12 0.06 13 0.15 14 0.15 18 0.45 19 0.45 2 -0.53 20 0.45 3 -0.53 4 -0.57 5 0.09 6 0.08 7 0.08 8 -0.15 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 donor 1 2 donor 1 3 donor 1 4 acceptor 6 5 6 7 8 9 10 rings 12 0 0 0 0 0 0 0 1 45