21969401 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 31 32 33 34 35 14 8 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 6 7 7 7 8 8 9 9 10 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 4 5 6 11 7 8 9 12 13 14 15 8 9 16 17 18 19 20 11 12 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 2 9 8 16 2 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 31 32 33 34 35 -2.7209 6.1094 2.5514 -2.7657 -2.9009 -3.9914 4.9151 5.4523 3.7653 0.1623 -1.0956 1.4237 -2.662 -2.9173 -5.3255 5.0054 4.9402 5.9272 3.757 3.8549 0.1172 0.2341 -1.1252 -1.0351 1.3828 1.5125 -2.7646 -1.6825 -3.4607 -3.0907 -3.7275 -1.9549 -5.4895 -5.5777 -5.998 0.0387 0.185 -0.2841 1.478 -1.2407 0.0289 -0.4245 0.852 -0.4179 -0.1069 -0.1025 -0.2728 2.7123 -2.5716 0.126 -1.3359 1.7801 0.8112 -1.3592 0.4097 -0.9151 0.8218 -1.0235 0.725 -1.2148 0.5574 3.5215 2.8141 2.8236 -3.2458 -2.7198 -2.8367 1.07 -0.721 0.1029 -0.0729 0.2462 -0.0395 -0.9338 -1.142 1.0233 -0.2602 -0.8392 0.6876 -0.0126 0.8587 0.8251 -0.2387 -0.6464 0.5446 -0.8345 -0.6209 -1.8109 1.2489 1.4018 -0.7544 -0.5938 1.4529 1.5754 1.3845 1.5356 -0.9683 0.241 0.5027 -1.4908 0.076 -0.1957 0.0136 -0.1029 1.4076 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 014F39F900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 22.3519 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.149 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10680689 15 18411136939589821962 11315181 36 10375866390132520926 12091667 2 18260830402228977954 12390115 104 18058178219844228153 12916748 109 18186807958994188160 13167823 11 18261106327781342938 13897977 58 18334296448717959721 14123238 8 15864074273624219530 15242439 84 16773798099654841114 17834072 33 18335702767308434196 17834076 25 17632297865227819210 18186145 218 17774991397769881530 20300324 65 18334010609748417436 20325693 3 18272929427680001567 20645477 56 18342454812100515313 20645477 70 17702674242153679974 20871999 31 18342450460945281623 21426921 1 18411415116189833317 23402539 116 17968095347769701491 23557571 272 18131074809588354260 23559900 14 17489297633445239074 300161 21 18343014489346996434 542803 24 18408608054472215456 58051976 100 18202280337833097679 633830 44 16128646458044203922 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 297.56 13.29 1.87 1.03 19.09 0.31 -0.02 1.02 -0.46 -2.73 -0.66 -0.33 -0.08 -0.57 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 546.376 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 190.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 16 23 13 3 5 22 7 11 9 24 18 6 12 19 21 17 4 15 2 20 14 25 10 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 0.97 11 -0.08 12 0.28 13 0.28 14 0.28 15 0.28 16 0.1 17 0.1 18 0.1 2 -0.3 3 -0.56 4 -0.58 5 -0.58 6 -0.58 7 -0.05 8 -0.05 9 0.38 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 1 2 acceptor 1 3 acceptor 15 1 1 0 0 0 0 0 1 1