35167 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 16 16 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 7 9 9 9 12 12 12 13 13 13 10 12 11 13 7 8 16 8 11 8 10 10 11 9 14 15 17 18 19 20 21 22 23 24 25 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 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 23 24 25 2.1849 1.2051 -2.4784 -0.7187 -0.2776 1.5444 -3.4872 -1.1157 -4.8697 1.0258 0.6132 3.6021 2.7718 -3.3956 -3.3628 -2.7588 -5.0008 -5.0356 -5.6392 4.3644 4.0397 3.2968 2.6044 3.2014 3.485 2.4365 -2.7526 0.6208 -0.9176 1.4193 -0.1302 -0.3997 0.366 0.2218 1.0978 -1.0878 1.8391 -2.7135 -1.1394 -0.9199 1.5864 0.955 0.736 -0.5484 2.6219 0.9522 1.6031 -2.3908 -3.7186 -2.0405 -0.349 0.3605 -0.0646 0.1286 -0.191 0.0024 0.082 -0.0414 0.032 -0.1591 0.1397 0.6155 -0.5556 -0.7214 1.0386 -0.1946 0.835 -0.9208 0.1433 0.6514 0.1493 1.6386 -1.5869 -0.5707 -0.0718 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000895F00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 23.9049 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 18409729607682315460 10465860 228 18411989039853664033 11680986 33 18335994137262430827 12346645 6 18410008853381140669 13380535 76 18263360459213260266 14251717 144 18410572877076502911 15442244 35 18123755257972273577 15502708 68 18409724101518489056 161256 15 18263081033051955428 16945 1 18409169895923173556 193761 8 18193555558511448804 20645476 183 17608664043367623284 20645477 70 18409159996762320623 20671657 53 18195531385211942727 20871998 184 17688319301365737258 20871998 22 18195524779478446858 21499 59 18264764548805664797 21524375 3 18191018113186138432 221490 88 18335431170640973091 23402539 116 18128248085273240980 23419403 2 17752461214905976886 23530152 11 18265900344006005334 23557571 272 17263840287885333118 2748010 2 18191322665175189214 3071541 12 18410580560751824972 3071541 250 18267594502662014638 3071541 37 18335146409623423236 366044 4 18265049317806078448 42630746 31 18413106173431302159 58734987 50 18411136913651355874 7364860 26 18413108338189771342 81228 2 17116336382938146160 81539 233 18334009531653480485 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 255.31 6.52 3.18 0.69 8.19 1.66 0.01 -1.73 0.3 -4.42 -0.15 -0.25 0.03 0.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 477.097 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 161.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 16 8 12 15 25 22 20 6 19 18 3 11 23 4 5 21 13 17 26 2 14 10 7 24 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 13 1 -0.33 10 0.72 11 0.72 12 0.23 13 0.23 16 0.4 2 -0.33 3 -0.87 4 -0.62 5 -0.62 6 -0.62 7 0.37 8 0.72 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 12 hydrophobe 1 13 hydrophobe 1 3 donor 4 3 4 5 8 cation 6 4 5 6 8 10 11 rings 13 0 0 0 0 0 0 0 1 3