4581 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 4 19 11 22 6 20 21 5 6 12 7 8 13 14 9 15 10 16 11 17 11 18 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 4 1 5 6 12 3 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 -2.1802 3.8261 -3.9708 -1.7525 -0.2781 -2.5287 0.5565 0.2664 1.9357 1.6456 2.4802 -2.004 -2.3488 -2.2033 0.1479 -0.3633 2.5751 2.0644 -3.1454 -4.4454 -4.1887 4.2476 0.0432 -0.296 -0.1741 0.4361 0.2427 -0.3774 1.3417 -1.0377 1.1603 -1.219 -0.12 1.4988 -1.4506 -0.0986 2.3456 -1.9064 2.0248 -2.2183 0.1577 -0.6784 0.812 0.5696 1.5273 -0.2013 -0.7196 0.2163 0.1063 -0.8386 -0.0966 0.2055 -0.2003 0.102 -0.101 0.1084 -0.7149 -1.8475 -0.1762 0.3764 -0.3582 0.1831 1.5628 -1.4673 -0.8563 -0.3398 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000011E500000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 21.7851 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.448 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18409169909203675380 11062470 55 17022901237613650559 11401426 45 18410001139973214020 12138202 97 16877941663510554723 124424 183 17385719184359405274 12897270 3 18335414681944382525 14128692 85 18059846316021012791 14325111 11 18337107964005342917 14911166 2 18335143098562314758 14993402 34 18343301474571400326 16945 1 18335993012291735232 20201158 50 18113336388317797227 21293036 1 18334293175746950710 23402539 116 15625935418214767685 23402655 69 18263070055648576517 2748010 2 18048047547185548914 29004967 10 18187656777480795640 5084963 1 18273492385875152256 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 209.66 5.33 1.2 0.88 1.58 0.09 -0.18 -0.56 1.04 -0.57 0.01 0.65 -0.02 -0.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 429.833 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 121.6 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 2 6 7 8 5 3 1 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.68 10 -0.15 11 0.08 15 0.15 16 0.15 17 0.15 18 0.15 19 0.4 2 -0.53 20 0.36 21 0.36 22 0.45 3 -0.99 4 0.42 5 -0.14 6 0.27 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 6 1 1 acceptor 1 1 donor 1 2 donor 1 3 cation 1 3 donor 6 5 7 8 9 10 11 rings 11 1 0 1 0 0 0 0 1 2