HMDB0038591
     RDKit          3D
Brassicanal A
 19 20  0  0  0  0  0  0  0  0999 V2000
   -0.2631    3.0627   -0.9417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9527    2.5291   -0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7281    1.1380    0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4257    0.4203    1.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7415    1.1068    2.2138 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9374   -0.8189    1.2543 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0619   -0.9061    0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8936   -1.9371   -0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8605   -1.7875   -1.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0118   -0.5682   -1.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1808    0.4700   -1.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2197    0.3194   -0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7208    3.1044    0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4989    0.0670    2.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2509   -1.6069    1.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7933   -2.9187    0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4658   -2.6542   -1.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7681   -0.4618   -2.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2635    1.4417   -1.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  3  1  0
 12  7  1  0
  2 13  1  0
  5 14  1  0
  6 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
M  END