5282096 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 8 8 9 10 11 11 12 12 7 20 9 21 12 22 5 6 8 7 13 10 14 9 11 15 10 16 12 17 18 19 1 1 1 1 1 1 2 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 8 4 15 11 17 12 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 3.0989 3.7158 -4.8815 -0.2471 0.7759 0.0626 2.1085 -1.6367 2.4182 1.3953 -2.6989 -4.1109 0.547 -0.6996 -1.8162 1.6231 -2.5684 -4.5305 -4.1992 3.9555 3.7375 -4.5317 -1.6895 1.0193 0.4639 -0.218 -1.1659 1.1414 -0.7544 -0.647 0.6049 1.5529 0.0915 -0.3992 -2.229 1.915 -1.6598 2.6151 1.0967 -0.3733 -1.4209 -1.2283 1.9912 0.3975 0.0678 -0.0186 0.4973 0.0298 0.057 -0.0133 0.0409 0.0466 -0.0023 -0.0292 -0.3487 -0.3273 0.0895 -0.0151 0.4016 -0.0584 -0.7392 -1.3373 0.0552 0.0514 -0.0492 1.4025 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050993000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 26.778 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.376 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10130415 120 18410006611445135691 10219947 1 18342176661217514751 10980938 120 18410570695206599935 11062470 55 17918275372155899117 11471102 20 18409725158164690533 12032990 46 18336266743163122167 12346645 6 18343585144260613870 12932764 1 17561070432623349365 14144814 61 18413389834883833753 14251717 144 18411414012193678471 14325111 11 18410572916174151367 14576447 43 18057026120452055935 14993402 34 17917713530050780924 15219456 202 18260537897090611549 15442244 35 18268713805451611257 15775835 57 18342739662742003901 16945 1 18337958995001344976 17844478 74 17822007593179322437 18186145 218 18113051619470487551 20201158 50 18334293188447288106 20606313 2 18409727374083063052 20645477 70 18411415081846491039 20871998 22 18127412242062215350 23402539 116 17060616711550955309 23402655 69 18412819179954476877 2748010 2 18265322920482178100 449060 62 18412545439971142892 522135 26 18410012126378276895 528886 8 18339073895254167626 53812653 166 18269549597661028144 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 229.35 7.19 1.45 0.63 7.32 0.03 -0.01 -0.23 0.24 -1.24 0.02 0.16 -0.01 -0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 474.209 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 131.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.53 10 -0.15 11 -0.29 12 0.42 13 0.15 14 0.15 15 0.15 16 0.15 17 0.15 2 -0.53 20 0.45 21 0.45 22 0.4 3 -0.68 4 0.03 5 -0.15 6 -0.15 7 0.08 8 -0.18 9 0.08 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 5 1 1 donor 1 2 donor 1 3 acceptor 1 3 donor 6 4 5 6 7 9 10 rings 12 0 0 0 1 1 0 0 1 10