7472 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 10 3 7 8 6 21 22 4 5 9 11 10 12 9 10 13 14 15 16 17 18 19 20 1 1 1 1 1 1 2 1 1 1 2 1 2 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 2.0975 -3.5132 0.687 -0.011 -0.0098 -2.1028 2.8309 2.8317 -1.4059 -1.4047 0.5009 0.5026 2.8649 3.8655 2.3836 3.865 2.3833 2.8694 -1.9387 -1.9366 -4.0199 -4.0188 0.0014 -0.001 0.0006 1.1902 -1.1894 -0.0003 1.1757 -1.177 1.1898 -1.1898 2.1317 -2.1307 1.9247 0.9234 1.6238 -0.9255 -1.6369 -1.916 2.1226 -2.1231 0.8613 -0.8635 -0.0032 0.0021 -0.0024 -0.2104 0.2071 0.0007 0.4254 -0.4193 -0.2088 0.2087 -0.3884 0.3843 -0.3727 0.6838 1.3198 -0.684 -1.3071 0.3879 -0.3746 0.3758 -0.1479 0.1546 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001D3000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 49.8659 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18261669380338822841 12032990 46 18335711541657802483 12524768 44 18410291436633402582 12897270 3 18336263453149387359 12932764 1 17821723905866978192 14325111 11 18411136926662786825 16945 1 18186802482641866759 193761 8 17471852507202239725 19973954 147 18412827967172837976 20201158 50 18342740693719050438 20645464 45 18341043090657148720 20871998 184 18126852818018461703 21040471 1 18334575694210771028 23235685 24 18408879655108213249 23402655 69 18192690278222376685 23552423 10 18187087273481263390 2748010 2 18408887364379272446 29004967 10 18340491161410454360 369184 2 18273213101310559552 5084963 1 17968383338153570076 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 195.83 4.55 1.49 0.66 0.14 0 0 0 -0.01 0.38 0 0.1 0 0.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 398.744 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 115.7 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.84 10 -0.15 11 0.15 12 0.15 19 0.15 2 -0.9 20 0.15 21 0.4 22 0.4 3 0.1 4 -0.15 5 -0.15 6 0.1 7 0.37 8 0.37 9 -0.15 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 4 1 1 cation 1 2 cation 1 2 donor 6 3 4 5 6 9 10 rings 10 0 0 0 0 0 0 0 1 1