C44H46N4O16
APtclcactv03241713382D 0   0.00000     0.00000
 
110114  0  0  0  0  0  0  0  0999 V2000
   11.5147    1.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3505    0.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4072    0.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8548    0.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4398   -0.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1738   -1.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3934   -1.3134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6130   -1.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6712   -1.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3780   -0.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4363   -0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4363    0.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6404    1.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7182    0.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9223    1.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0487    2.3229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9444    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3780    0.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9303    0.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6387    1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5804    1.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8737    2.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8480    2.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4236    3.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4196    3.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9952    4.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9912    4.3675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5749    5.3645    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.1738    2.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3608    1.3521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1156    1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2810    3.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6821    4.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0894    5.4381    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.6760    4.7433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8846    2.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4365   -0.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9558   -1.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4747   -2.2215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9560   -1.3887    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1483   -1.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9063   -2.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4063   -3.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4063   -3.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9063   -4.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9063   -4.5721    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.4063   -5.4381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8806   -2.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8868   -3.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7559   -4.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6188   -3.8294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7621   -5.3347    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.8336   -3.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0229   -2.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3505   -0.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0695   -1.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0309   -0.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2733    0.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7499   -1.5500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.3394    0.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7051    1.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6940    1.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3172    0.9851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0596    2.6979    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1263    1.4237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6165    2.1370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9031    1.6273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3853   -0.6934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2350   -2.0782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0958    1.5327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3052    1.6334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2628    0.3047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0534    0.2039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5830    2.3263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213    1.7646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5856    4.3275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8624    3.9924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2576    3.0409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9809    3.3760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7321    1.7747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1761    2.3259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7649    4.0603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8530    3.2681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3299    3.1192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4532    3.1332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4393    2.2565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5307    0.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8494   -0.2907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5546   -1.2469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9698   -2.0192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7421   -1.6040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2898   -2.7746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2986   -4.3167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9889   -3.9182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5139   -3.0955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8237   -3.4940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2756   -3.7362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6784   -4.4240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6456   -3.7340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4244   -3.3312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0215   -2.5524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6955   -2.9530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5494   -2.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3504   -1.9001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5677   -1.4944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3410   -1.6876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3237    0.0679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9470    0.5646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7208    2.2383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0974    1.7415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  6  1  0  0  0  0
  6  7  1  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 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 12 18  2  0  0  0  0
 18 19  1  0  0  0  0
 10 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  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  2  0  0  0  0
 26 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  2  0  0  0  0
 21 30  1  0  0  0  0
 29 31  1  0  0  0  0
  3 31  1  0  0  0  0
 22 32  1  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
 21 36  1  0  0  0  0
 11 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 11 41  1  0  0  0  0
  8 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 42 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 48 53  1  0  0  0  0
  6 48  1  0  0  0  0
  6 54  1  0  0  0  0
  5 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
  2 55  1  0  0  0  0
  2 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 62 64  1  0  0  0  0
  1 65  1  0  0  0  0
  1 66  1  0  0  0  0
  1 67  1  0  0  0  0
  7 68  1  0  0  0  0
  9 69  1  0  0  0  0
 13 70  1  0  0  0  0
 13 71  1  0  0  0  0
 14 72  1  0  0  0  0
 14 73  1  0  0  0  0
 20 74  1  0  0  0  0
 20 75  1  0  0  0  0
 24 76  1  0  0  0  0
 24 77  1  0  0  0  0
 25 78  1  0  0  0  0
 25 79  1  0  0  0  0
 31 80  1  0  0  0  0
 31 81  1  0  0  0  0
 32 82  1  0  0  0  0
 32 83  1  0  0  0  0
 36 84  1  0  0  0  0
 36 85  1  0  0  0  0
 36 86  1  0  0  0  0
 37 87  1  0  0  0  0
 37 88  1  0  0  0  0
 41 89  1  0  0  0  0
 41 90  1  0  0  0  0
 41 91  1  0  0  0  0
 42 92  1  0  0  0  0
 43 93  1  0  0  0  0
 43 94  1  0  0  0  0
 44 95  1  0  0  0  0
 44 96  1  0  0  0  0
 49 97  1  0  0  0  0
 49 98  1  0  0  0  0
 53 99  1  0  0  0  0
 53100  1  0  0  0  0
 53101  1  0  0  0  0
 54102  1  0  0  0  0
 54103  1  0  0  0  0
 54104  1  0  0  0  0
 56105  1  0  0  0  0
 56106  1  0  0  0  0
 60107  1  0  0  0  0
 60108  1  0  0  0  0
 61109  1  0  0  0  0
 61110  1  0  0  0  0
M  CHG  8  17  -1  28  -1  34  -1  40  -1  46  -1  52  -1  59  -1  64  -1
M  END
> <UNIQUE_SMILES>
CC12CC3=C(CCC([O-])=O)C(C)(CC([O-])=O)C(=N3)C=C4NC(C)(C5=C(CC([O-])=O)C(C)(CCC([O-])=O)C(=N5)CC(=N1)C(=C2CC([O-])=O)CCC([O-])=O)C(C)(CC([O-])=O)C4CCC([O-])=O

> <USER_SUPPLIED_SMILES>
CC5(C3(=NC(C4(NC(=CC1(C(C(CCC(=O)[O-])=C(N=1)CC2(C(=C(CCC(=O)[O-])C(=N2)C3)CC([O-])=O)C)(CC(=O)[O-])C))C(CCC([O-])=O)C(CC(=O)[O-])(C)4)C)=C(CC(=O)[O-])5))CCC(=O)[O-]

$$$$
