107992 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 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 11 12 13 12 6 7 10 8 9 22 10 12 11 13 8 14 15 9 16 17 18 19 20 21 11 23 13 24 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 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 3.6001 -0.9607 -3.7733 1.2621 2.2882 -1.4919 -1.8221 -2.9268 -3.246 0.4287 0.9632 2.5872 3.0912 -1.4525 -0.8955 -1.504 -1.8233 -2.9407 -3.3383 -3.894 -3.2712 -4.7187 0.3756 4.1548 1.9623 -0.0696 0.3564 0.8365 -1.7654 1.2958 -1.1318 1.3553 -0.9852 -0.2376 -1.5193 0.5903 -0.6876 1.6208 2.0008 -2.1388 -1.0808 1.2047 2.3523 -1.7177 -1.2067 0.4198 -2.4193 -0.8957 -0.1715 0.0511 -0.1874 -0.0501 0.159 -0.0588 -0.4797 0.4635 0.0563 0.0499 0.1526 -0.0439 0.0588 -1.1062 0.5332 -0.2016 -1.5761 1.5504 0.2728 -0.4374 1.1308 0.1894 0.2718 0.0647 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001A5D800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 34.9492 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.527 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18336261258505832909 10980938 120 18410856555645652112 11471102 20 18409442574843778956 12162725 195 18412261709793613107 12346645 44 18339080492397917092 12932764 1 17531805744980641555 13380535 21 18412272730658647547 13380535 76 18335138756297689282 14144814 61 18411699855188727627 14325111 11 18410856563950711049 14415576 193 18410295817668908204 14445660 50 18342748407575168857 14897335 6 18411133653866000324 15442244 35 18123470484080494674 15536298 74 18342458140821359156 15669948 3 17988354970540162863 15775835 57 18342179994017197340 16945 1 18267011782710229568 170605 34 18333731338311358808 18186145 218 18335985289734828316 19422 9 18343022177069359319 20645477 70 18411696552406804735 21267235 1 18411709763636432143 21501502 16 18412261718431072427 21524375 3 18263923405552254600 2255824 54 18260269612354358858 22854114 111 18408324384656589472 23402539 116 18270674411199698748 23402655 69 18340482288161255149 23463225 33 18338796719365744310 23552423 10 18335980887261734307 25610 137 18337676424723467403 2748010 2 18410011009470463246 3248919 1 18341037541348548455 3312278 4 18339363079903019827 449060 62 18412266159422098608 474 4 17968944213754319268 4990 188 18059027150305316844 5104073 3 18409730655712274241 57096353 35 18341327911228747581 7364860 26 18342458110814733814 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 249.48 6.6 1.92 0.64 0.76 0.11 0 1.71 0.07 -0.84 -0.04 0.06 0.01 -0.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 507.98 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 144.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 6 4 3 2 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.18 10 0.41 11 0.16 12 0.49 13 0.16 2 -0.84 22 0.36 23 0.15 24 0.15 3 -0.9 4 -0.62 5 -0.62 6 0.37 7 0.37 8 0.27 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 cation 1 3 cation 1 3 donor 1 4 acceptor 1 5 acceptor 6 2 3 6 7 8 9 rings 6 4 5 10 11 12 13 rings 13 0 0 0 0 0 0 0 1 1