44093
  -OEChem-04191807522D

 29 29  0     1  0  0  0  0  0999 V2000
    2.0000   -1.9594    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2353    1.9885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7000    0.3412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    1.6284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2320    2.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    2.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    1.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4921    1.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    1.0160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8385    2.7083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1672    3.1960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2969    3.1960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6256    2.7083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3566    1.8805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6130    1.0914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -2.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -1.3518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.5775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.4964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8249    1.7969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 29  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  1  0  0  0  0
  3 28  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  1  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  1  0  0  0
 11 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <MOLPHER_KEEP_NEIGHBORS_AND_BONDS>
2,3,4,5,6,7,8,9,10,12

> <MOLPHER_NO_MUTATION>
2,3,4,5,6,7,8,9,10,12

> <MOLPHER_NO_ADDITION>
2,3,4,5,6,7,8,9,10,12

$$$$
