Appendix 1

Examples of the 3 common 3D structural filetypes for Toluene

==================== PDB File for Toluene =====================

REMARK   Toluene PDB file
REMARK   Created:  Sun Mar 25 14:52:07 GMT Daylight Time 2001
ATOM      1  C1  MOL     1       2.144   5.323  -0.001  1.00  0.00              
ATOM      2  C2  MOL     1       2.137   3.823  -0.000  1.00  0.00              
ATOM      3  C3  MOL     1       3.405   3.083   0.001  1.00  0.00              
ATOM      4  C4  MOL     1       3.398   1.750   0.001  1.00  0.00              
ATOM      5  C5  MOL     1       2.123   1.023   0.000  1.00  0.00              
ATOM      6  C6  MOL     1       0.972   1.695   0.000  1.00  0.00              
ATOM      7  C7  MOL     1       0.979   3.162  -0.000  1.00  0.00              
ATOM      8  H15 MOL     1       1.204   5.661  -0.001  1.00  0.00              
ATOM      9  H17 MOL     1       2.618   5.654  -0.817  1.00  0.00              
ATOM     10  H19 MOL     1       2.617   5.655   0.815  1.00  0.00              
ATOM     11  H21 MOL     1       4.273   3.579   0.001  1.00  0.00              
ATOM     12  H23 MOL     1       4.262   1.246   0.001  1.00  0.00              
ATOM     13  H25 MOL     1       2.118   0.023   0.000  1.00  0.00              
ATOM     14  H27 MOL     1       0.103   1.199   0.000  1.00  0.00              
ATOM     15  H29 MOL     1       0.116   3.667  -0.000  1.00  0.00              
TER

========================================================

==================== XYZ File for Toluene =====================

15
Molecule-1  0.000000
C  2.1445  5.3228 -0.0010
C  2.1369  3.8228  0.0000
C  3.4045  3.0831  0.0006
C  3.3980  1.7503  0.0006
C  2.1229  1.0226  0.0003
C  0.9717  1.6949  0.0001
C  0.9791  3.1624 -0.0001
H  1.2036  5.6614 -0.0013
H  2.6176  5.6538 -0.8175
H  2.6173  5.6548  0.8153
H  4.2729  3.5790  0.0010
H  4.2615  1.2460  0.0009
H  2.1179  0.0226  0.0001
H  0.1032  1.1992  0.0001
H  0.1156  3.6669 -0.0003

========================================================

==================== MOL File for Toluene =====================

Molecule-1
  WLViewer          3D                             0

 15 15  0  0  0  0  0  0  0  0  0
    2.1445    5.3228   -0.0010 C   0  0  0  0  0  0  0  0  0  1
    2.1369    3.8228   -0.0000 C   0  0  0  0  0  0  0  0  0  2
    3.4045    3.0831    0.0006 C   0  0  0  0  0  0  0  0  0  3
    3.3980    1.7503    0.0006 C   0  0  0  0  0  0  0  0  0  4
    2.1229    1.0226    0.0003 C   0  0  0  0  0  0  0  0  0  5
    0.9717    1.6949    0.0001 C   0  0  0  0  0  0  0  0  0  6
    0.9791    3.1624   -0.0001 C   0  0  0  0  0  0  0  0  0  7
    1.2036    5.6614   -0.0013 H   0  0  0  0  0  0  0  0  0  0
    2.6176    5.6538   -0.8175 H   0  0  0  0  0  0  0  0  0  0
    2.6173    5.6548    0.8153 H   0  0  0  0  0  0  0  0  0  0
    4.2729    3.5790    0.0010 H   0  0  0  0  0  0  0  0  0  0
    4.2615    1.2460    0.0009 H   0  0  0  0  0  0  0  0  0  0
    2.1179    0.0226    0.0001 H   0  0  0  0  0  0  0  0  0  0
    0.1032    1.1992    0.0001 H   0  0  0  0  0  0  0  0  0  0
    0.1156    3.6669   -0.0003 H   0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0
  7  6  1  0  0  0
  6  5  2  0  0  0
  5  4  1  0  0  0
  4  3  2  0  0  0
  3  2  1  0  0  0
  2  7  2  0  0  0
  1  8  1  0  0  0
  1  9  1  0  0  0
  1 10  1  0  0  0
  3 11  1  0  0  0
  4 12  1  0  0  0
  5 13  1  0  0  0
  6 14  1  0  0  0
  7 15  1  0  0  0
M  END

========================================================