Mol:BMCCPPHM0007

<pre>

Copyright: ARM project http://www.metabolome.jp/
 59 66  0  0  1  0  0  0  0  0999 V2000
   -2.3052    1.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9810    2.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6399    1.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3713    0.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5464    0.9428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5647    0.9466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2603    0.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5153    1.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1522    2.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8196    1.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3721   -0.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6407   -1.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9818   -1.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3060   -1.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5472   -0.5584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7612   -1.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0854   -1.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5734   -1.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3049   -0.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5200   -0.5847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5907    2.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6728    0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7838    0.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5915   -1.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6919    0.2321    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
   -4.4649    1.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4657   -1.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3943   -2.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9818   -3.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3943   -3.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1808   -4.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1912   -4.1775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3271   -2.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0854   -3.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3271   -3.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0854   -4.7047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1521   -3.9902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3984   -1.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3403    1.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9236    1.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1522    3.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3935    2.9195    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.9810    3.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2185    2.9195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3935    4.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6790    4.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9646    4.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2501    4.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9646    3.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5356    4.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1789    4.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8933    4.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8933    3.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6078    4.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3223    4.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367    4.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7512    4.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7512    3.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4657    4.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  6  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
  1 21  1  0  0  0  0
 21 10  2  0  0  0  0
  7 22  1  0  0  0  0
 22 19  2  0  0  0  0
  4 23  1  0  0  0  0
 23 11  2  0  0  0  0
 14 24  1  0  0  0  0
 24 16  2  0  0  0  0
  5 25  1  0  0  0  0
 25  6  1  0  0  0  0
 25 15  1  0  0  0  0
 25 20  1  0  0  0  0
  3 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 17 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 18 38  1  0  0  0  0
  8 39  1  0  0  0  0
 39 40  1  0  0  0  0
  9 41  1  0  0  0  0
  2 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  4  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
A   25
Fe2+
S  SKP  6
ID	BMCCPPHM0007
NAME	Heme O
FORMULA	C49H60FeN4O5
EXACTMASS	840.3913
AVERAGEMASS	840.8696
SMILES	CC(C)=CCCC(C)=CCCC(C)=CCCC(c(c1C)c(C=4)n([Fe+2]876)c1C=C(N8=2)C(C)=C(C2C=c(n37)c(c(c3=CC(=N56)C(=C(C45)C)CC)C)CCC(O)=O)CCC(O)=O)O
M  END

</pre>