C17H20N3O18P2
APtclcactv03241713512D 0   0.00000     0.00000
 
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   10.9528    1.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9528    0.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0868    0.3217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8189    0.3217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8189   -0.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6849   -1.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6849   -2.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8189   -2.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8189   -3.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6849   -4.1783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9528   -4.1783    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.9528   -2.1783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9528   -1.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0868   -0.6783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2208   -1.1783    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.7208   -0.3123    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7208   -2.0443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3548   -1.6783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4887   -1.1783    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.9887   -2.0443    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.6227   -0.6783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567   -1.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907   -0.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861    0.3162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080    0.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    1.4377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    2.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    3.1602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    3.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810    4.1783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    1.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836    2.1422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3080   -0.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3135   -0.4464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9771   -1.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7692   -2.0632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9887   -0.3123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5509   -2.6783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5509   -0.6783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5728    1.8217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9528    2.4417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3328    1.8217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3558    0.6317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2819   -0.3683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2218   -1.8683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2819   -2.9883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9528   -0.5583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3582   -1.6533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1552   -1.6533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4106   -0.3406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1888    0.5566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467    3.6618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    2.5206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423    1.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0858   -0.9207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0613   -1.0128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590   -1.4752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1796   -2.2548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0879   -2.3683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 26 32  1  0  0  0  0
 27 33  2  0  0  0  0
 25 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 23 36  1  0  0  0  0
 36 37  1  0  0  0  0
 19 38  2  0  0  0  0
  7 39  1  0  0  0  0
  6 40  2  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  4 44  1  0  0  0  0
  5 45  1  0  0  0  0
  7 46  1  0  0  0  0
  8 47  1  0  0  0  0
 13 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 25 52  1  0  0  0  0
 28 53  1  0  0  0  0
 31 54  1  0  0  0  0
 32 55  1  0  0  0  0
 34 56  1  0  0  0  0
 35 57  1  0  0  0  0
 36 58  1  0  0  0  0
 37 59  1  0  0  0  0
 39 60  1  0  0  0  0
M  CHG  3  11  -1  16  -1  20  -1
M  END
> <UNIQUE_SMILES>
CC(=O)NC1C(OC(C(O)C1=O)C([O-])=O)O[P]([O-])(=O)O[P]([O-])(=O)OCC2OC(C(O)C2O)N3C=CC(=O)NC3=O

> <USER_SUPPLIED_SMILES>
CC(=O)NC1(C(C(C(C(=O)[O-])OC1OP([O-])(=O)OP([O-])(OCC3(OC(N2(C(NC(=O)C=C2)=O))C(O)C3O))=O)O)=O)

$$$$
