10683238 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 9 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 7 7 9 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 19 19 20 18 8 9 7 13 22 6 8 11 9 12 8 10 10 21 14 23 15 24 16 17 15 25 26 18 27 19 28 20 20 29 30 1 2 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 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 25 26 27 28 29 30 4.1891 -1.0989 -1.52 1.1691 -2.5063 -2.6261 -0.0142 -1.1991 -1.4462 -0.1558 -3.6358 -3.8709 2.4643 -4.8759 -4.9932 2.6907 3.5499 3.9816 4.8408 5.0567 0.6787 1.0999 -3.5716 -3.9863 -5.7512 -5.9596 1.8835 3.3958 5.678 6.0617 -1.9384 2.497 -2.6512 1.2131 0.6304 -0.7136 0.5335 1.315 -1.4706 -0.755 1.3402 -1.3497 0.7148 0.7039 -0.6383 -0.3873 1.3114 -0.8848 0.8139 -0.2842 -1.3466 2.216 2.3876 -2.3954 1.256 -1.1311 -0.8625 2.1674 1.2813 -0.6716 -1.5756 -0.403 0.9626 0.4155 -0.1594 0.1955 0.3679 -0.0906 0.6449 0.7026 -0.5849 0.1274 0.2364 -0.6525 -0.2968 -0.5976 0.89 -0.7752 0.7126 -0.12 1.0672 0.5544 -0.8674 0.3997 -0.9826 -0.3501 -1.1485 1.5427 1.2228 -0.2586 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00A3036600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 66.8906 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.542 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18200296832970613680 10366900 7 17988929994047527872 105312 117 17531790378236484279 11458722 379 18334012778975940219 12236239 1 16660357086912599208 12916748 109 18260267456064173697 13402501 40 18341894091330092238 13533116 47 17489871531212398386 13544592 145 18411704266178260254 13862211 1 18261664961250167347 14115302 16 18041002877096315324 14386348 63 18342459261675941554 14573314 32 18411699876484294124 14790565 3 17619069435066818041 14866123 147 17481439174807280024 15042514 8 18043816601084215355 15099037 51 18334293188779577901 15163728 17 16227713452598346047 15196674 1 18410009939991918937 15375358 24 18341328972323123986 15635459 17 18201446857054785494 15848702 151 17988929954991706927 15961568 22 17896317086090464924 16752209 62 18113893840739460105 18186145 218 18409164377069812609 19141452 34 18129944589276649919 200 152 17275103924853261408 20279233 1 18341898515114596242 20374829 77 18410289215971786715 20645477 70 17846502509049281222 21267235 1 18334016133740952907 21279426 13 18266739086852361615 21285901 2 18410856533933439388 21637258 2 16271630279247272975 2215653 11 18343863303322014661 23175994 123 17846500361281017577 23402539 116 18409719682097342381 23536379 177 17275385391915264169 23557571 272 18409445895165222144 23559900 14 18411138048234820032 239999 70 18342175571002540838 2838139 119 15502913274418260247 2871803 45 18410576163195943774 3004659 81 18186801336656160922 351380 180 18412822491036508750 3759504 43 17022904566741040459 4028521 119 18334571326434778901 4214541 1 18411698772746608441 495365 180 17631720695012247240 4990 188 18411697673224034864 5104073 3 18272369737400861392 5283173 99 18410851023459256152 542803 24 16370723729729091604 59755656 215 18333446543842445015 69090 78 18343579663697760126 9709674 26 18412547638946997166 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 387.6 11.18 2.03 0.96 3.96 0.29 0.1 0.81 1.94 -0.61 -0.04 0.61 0.25 1.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 862.735 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 206.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 13 24 23 18 4 15 5 12 20 6 3 17 22 2 14 8 11 19 21 16 7 9 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.19 10 -0.14 11 -0.15 12 -0.15 13 0.1 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.19 19 -0.15 2 -0.57 20 -0.15 21 0.15 22 0.4 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 4 -0.6 5 0.09 6 0.09 7 0.11 8 0.47 9 0.47 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 7 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 6 13 16 17 18 19 20 rings 6 5 6 11 12 14 15 rings 6 5 6 7 8 9 10 rings 20 0 0 0 0 0 0 0 1 3