HMDB0246551
     RDKit          3D
4-Nitrotoluene
 17 17  0  0  0  0  0  0  0  0999 V2000
   -2.7220   -0.1077   -0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2369   -0.0452   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5473    1.0621   -0.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8285    1.1079   -0.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5735    0.0642    0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9898    0.1259    0.0828 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.5451    1.1481   -0.3488 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7699   -0.8852    0.5743 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.8880   -1.0615    0.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4881   -1.0787    0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1388    0.6413   -0.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1618    0.1197    0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0101   -1.1477   -0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0712    1.9113   -0.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3720    1.9924   -0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4485   -1.8948    0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0392   -1.9521    0.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
 10  2  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  4 15  1  0
  9 16  1  0
 10 17  1  0
M  CHG  2   6   1   8  -1
M  END