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APtclcactv03241713352D 0   0.00000     0.00000
 
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  3 21  2  0  0  0  0
 21 22  1  0  0  0  0
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 29 30  2  0  0  0  0
 19 30  1  0  0  0  0
 23 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
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 19 42  1  0  0  0  0
 32 42  1  0  0  0  0
 41 43  2  0  0  0  0
 17 43  1  0  0  0  0
  6 20  1  0  0  0  0
  8 18  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  2 46  1  0  0  0  0
  5 47  1  0  0  0  0
  5 48  1  0  0  0  0
  5 49  1  0  0  0  0
  7 50  1  0  0  0  0
 10 51  1  0  0  0  0
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 12 55  1  0  0  0  0
 13 56  1  0  0  0  0
 13 57  1  0  0  0  0
 22 58  1  0  0  0  0
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 36 70  1  0  0  0  0
 37 71  1  0  0  0  0
 37 72  1  0  0  0  0
 43 73  1  0  0  0  0
M  CHG  5  16  -1  18   1  19  -2  30   1  40  -1
M  END
> <UNIQUE_SMILES>
CC1=C(CCC([O-])=O)C2=CC3=[N+]4C(=CC5=C(C)C(=C6C=C7C(=C(C=C)C8=[N+]7[Fe--]4(N2C1=C8)[N]56)C)C=C)C(=C3CCC([O-])=O)C

> <USER_SUPPLIED_SMILES>
C=CC1(C(C)=C7(C=C8(C(C)=C(CCC(=O)[O-])C6(=[N+]([Fe--]24(N(C=1C=C3(C(C)=C(C=C)C(=[N+]23)C=C5(C(C)=C(CCC(=O)[O-])C(N45)=C6)))7))8))))

$$$$
