<FragmentModel ModelId="I00001" DbDate="20040924" SeriesId="pyramidine" Statistics="Bayesian" Dimensions="3">
	
	<BondLoc BondLocId="B000003" FragmentId="F00006" MoleculeId="M00001" Seq="001"> 16,17,20;                                  </BondLoc>
	<BondLoc BondLocId="B000004" FragmentId="F00006" MoleculeId="M00002" Seq="001"> 13,28;                                     </BondLoc>
	<BondLoc BondLocId="B000005" FragmentId="F00006" MoleculeId="M00002" Seq="001"> 3,5,6,13,28,30;                            </BondLoc>
	
	<Fragment FragmentId="F00006">
		<NPIC50DP>     0.493733027173129  </NPIC50DP>
		<NPIC50EP2>    -0.478073520051522 </NPIC50EP2>
		<NPSolubility> -0.839415982281295 </NPSolubility>
		<Smiles>[*]N[c]1:c:c:c:c(:[cH]:1)c2:[cH]:[c]([*]):[*]:[c]([*]):n:2</Smiles>
		<Sdf><![CDATA[
[*]N[c]1:c:c:c:c(:[cH]:1)c2:[cH]:[c]([*]):[*]:[c]([*]):n:2
  SciTegic10140413212D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 *   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 *   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  6  0
  2  3  6  0
  3  4  4  0
  4  5  4  0
  5  6  4  0
  6  7  4  0
  7  8  4  0
  8  3  4  0
  7  9  1  0
  9 10  4  0
 10 11  4  0
 11 12  1  0
 11 13  4  0
 13 14  4  0
 14 15  1  0
 14 16  4  0
 16  9  4  0
M  END
> <Smiles>
[*]N[c]1:c:c:c:c(:[cH]:1)c2:[cH]:[c]([*]):[*]:[c]([*]):n:2

$$$$		
		]]></Sdf>
	</Fragment>
	
	<!-- Molecule entries describe a specific molecule.
         Child nodes are: 
             - Attribute MoleculeId giving unique id for the molecule
             - Zero or more elements giving properties (e.g., Aventis Id)
             - One  or more elements giving structural information (e.g., sdf, smiles)
     -->
	<Molecule MoleculeId="M00001">
		<AventisID>A000563314</AventisID>
		<Smiles></Smiles>
		<Sdf>
           <![CDATA[
  SciTegic          2D

 33 37  0  0  0  0            999 V2000
    1.7138    1.2033    0.0000 C   0  0
    0.2917    0.7475    0.0000 C   0  0
    2.5889    0.0182    0.0000 N   0  0
    2.1812    2.6271    0.0000 C   0  0
    0.2917   -0.7475    0.0000 C   0  0
   -1.0028    1.5132    0.0000 C   0  0
    1.7138   -1.2033    0.0000 C   0  0
    4.0872    0.0320    0.0000 C   0  0
    3.6500    2.9355    0.0000 C   0  0
   -1.0028   -1.5132    0.0000 C   0  0
   -2.3155    0.7475    0.0000 C   0  0
    2.0907   -2.3426    0.0000 O   0  0
    4.8506   -1.2602    0.0000 C   0  0
    4.1200    4.3600    0.0000 C   0  0
    4.6488    1.8163    0.0000 C   0  0
   -2.3155   -0.7475    0.0000 C   0  0
    6.3513   -1.2462    0.0000 N   0  0
    4.2606   -2.3052    0.0000 O   0  0
    5.5886    4.6654    0.0000 C   0  0
    6.1174    2.1217    0.0000 C   0  0
    7.1146   -2.5384    0.0000 C   0  0
    6.5873    3.5462    0.0000 C   0  0
    8.6146   -2.5267    0.0000 C   0  0
    6.3749   -3.8435    0.0000 C   0  0
    9.3749   -3.8197    0.0000 C   0  0
    7.1352   -5.1365    0.0000 C   0  0
    8.6352   -5.1247    0.0000 C   0  0
    9.3958   -6.4184    0.0000 C   0  0
   10.8958   -6.4090    0.0000 C   0  0
    8.6541   -7.7222    0.0000 C   0  0
   11.6540   -7.7033    0.0000 C   0  0
    9.4123   -9.0165    0.0000 C   0  0
   10.9123   -9.0070    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  2  0
  7 12  2  0
  8 13  1  0
  9 14  2  0
  9 15  1  0
 10 16  2  0
 13 17  1  0
 13 18  2  0
 14 19  1  0
 15 20  2  0
 17 21  1  0
 19 22  2  0
 21 23  2  0
 21 24  1  0
 23 25  1  0
 24 26  2  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 29 31  1  0
 30 32  2  0
 31 33  2  0
  5  7  1  0
 11 16  1  0
 20 22  1  0
 26 27  1  0
 32 33  1  0
M  END
> <AVENTIS_ID>
A000563314

$$$$
            ]]>
        </Sdf>
	</Molecule>
	<Molecule MoleculeId="M00002">
		<AventisID>A003424669A</AventisID>
		<Smiles></Smiles>
		<Sdf>
           <![CDATA[
  SciTegic          2D

 34 36  0  0  0  0            999 V2000
    8.5559    2.6972    0.0000 N   0  0
    9.3208    1.4068    0.0000 C   0  0
   10.8207    1.4240    0.0000 C   0  0
    9.2911    4.0047    0.0000 C   0  0
   10.7910    4.0219    0.0000 C   0  0
   11.5558    2.7315    0.0000 N   0  0
   -2.3155    0.7475    0.0000 C   0  0
   -2.3155   -0.7475    0.0000 C   0  0
   -1.0028   -1.5132    0.0000 C   0  0
   -1.0028    1.5132    0.0000 C   0  0
    0.2917    0.7475    0.0000 C   0  0
    0.2917   -0.7475    0.0000 C   0  0
    1.7138   -1.2033    0.0000 C   0  0
    2.5889    0.0182    0.0000 N   0  0
    1.7138    1.2033    0.0000 C   0  0
    2.0825    2.3453    0.0000 O   0  0
    2.1855   -2.6254    0.0000 C   0  0
    3.6552   -2.9294    0.0000 C   0  0
    4.1295   -4.3524    0.0000 C   0  0
    5.5991   -4.6533    0.0000 C   0  0
    6.5944   -3.5310    0.0000 C   0  0
    6.1201   -2.1080    0.0000 C   0  0
    4.6506   -1.8071    0.0000 C   0  0
    4.0872    0.0382    0.0000 C   0  0
    4.8208    1.3475    0.0000 C   0  0
    6.3215    1.3677    0.0000 C   0  0
    7.0552    2.6770    0.0000 C   0  0
   16.6558   -0.6907    0.0000 C   0  0
   15.3558    0.0593    0.0000 C   0  0
   15.3558    1.2593    0.0000 O   0  0
   14.3164   -0.5404    0.0000 O   0  0
   17.6952   -0.0910    0.0000 F   0  0
   17.6949   -1.2909    0.0000 F   0  0
   16.6558   -1.8907    0.0000 F   0  0
 24 25  1  0
 25 26  1  0
  1  4  1  0
 26 27  1  0
 27  1  1  0
  2  3  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
  7  8  2  0
 15 16  2  0
  3  6  1  0
 13 17  1  0
  8  9  1  0
 17 18  1  0
  9 12  2  0
 18 19  2  0
  5  4  1  0
 19 20  1  0
 11 10  2  0
 20 21  2  0
 10  7  1  0
 21 22  1  0
 11 12  1  0
 22 23  2  0
 23 18  1  0
  5  6  1  0
 14 24  1  0
  1  2  1  0
 29 31  2  0
 28 32  1  0
 29 30  1  0
 28 33  1  0
 28 29  1  0
 28 34  1  0
M  END
> <AVENTIS_ID>
A003424669A

$$$$
            ]]>
        </Sdf>
	</Molecule>
</FragmentModel>