methane
  NovusEx 3D  synthetic idealised geometry
Idealised geometry, synthetic fixture.
  5  4  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6290    0.6290    0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6290   -0.6290    0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6290    0.6290   -0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6290   -0.6290   -0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
M  END
> <NAME>
methane

> <FORMULA>
CH4

> <MOLECULAR_WEIGHT>
16.043

> <SMILES>
C

$$$$
water
  NovusEx 3D  synthetic idealised geometry
Idealised geometry, synthetic fixture.
  3  2  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7570    0.5860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7570    0.5860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
M  END
> <NAME>
water

> <FORMULA>
H2O

> <MOLECULAR_WEIGHT>
18.015

> <SMILES>
O

$$$$
ethanol
  NovusEx 3D  synthetic idealised geometry
Idealised geometry, synthetic fixture.
  9  8  0  0  0  0  0  0  0  0999 V2000
   -1.2456    0.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1636    0.2296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345   -0.3861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2734    0.8797    0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2734    0.8797   -0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0384   -1.2270    0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0384   -1.2270   -0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9524   -0.3175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  1  5  1  0
  1  6  1  0
  2  7  1  0
  2  8  1  0
  3  9  1  0
M  END
> <NAME>
ethanol

> <FORMULA>
C2H6O

> <MOLECULAR_WEIGHT>
46.069

> <SMILES>
CCO

$$$$
