C32H45N7O19P3S
APtclcactv03241713502D 0   0.00000     0.00000
 
107109  0  0  0  0  0  0  0  0999 V2000
    2.0000    5.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6704    6.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3630    7.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6482    6.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3186    7.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2964    6.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9668    7.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9446    7.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2520    6.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5816    5.7928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2298    6.3252    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5371    5.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5149    5.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8223    4.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8001    4.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4705    4.7448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1074    3.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0852    2.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3926    1.8901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3704    1.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0408    2.4224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6778    0.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0073   -0.0131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6555    0.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8652    1.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4459   -0.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6333    0.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9407   -0.6419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9185   -0.8515    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.7089   -1.8293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8963   -1.0611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2036   -2.0127    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.1552   -1.7054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5110   -2.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4888   -3.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7962   -4.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7467   -4.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5567   -3.8498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4539   -2.8551    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.3511   -1.8604    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   20.4592   -2.9579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4486   -2.7523    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   20.7450   -5.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5530   -6.0254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7934   -5.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2070   -4.9335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4827   -6.6941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5365   -6.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5365   -7.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6705   -8.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6705   -9.4988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8044   -7.9988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8044   -6.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6705   -6.4988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4827   -8.3035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0663   -7.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2521   -2.3201    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.1281    0.1262    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6594    8.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6817    8.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3743    9.8088    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0112    8.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    6.3049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5843    5.4292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4600    5.4736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9530    7.7734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1725    8.1728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7731    7.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8388    5.8317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5519    7.7381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    7.4931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0632    6.3796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8216    6.6246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3603    7.9464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9230    5.2884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5144    4.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1290    5.2493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5376    5.7836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4066    3.7524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4933    2.9660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0847    2.4317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6993    2.9269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1079    3.4612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9769    1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8683    0.1389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4011    0.1168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4714    1.3671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9951    2.1033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2589    1.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8397   -0.3286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3160   -1.0648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0522   -0.5885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2474    0.3949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6560    0.9292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1029   -3.0887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5115   -2.5543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1840   -4.0275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6508   -3.8236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2979   -5.1557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1198   -5.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2310   -6.1827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1335   -9.8088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2074   -9.8088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2675   -6.6888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6863   -7.4988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2736    8.7328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6822    9.2672    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
  2  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  2  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
 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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 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  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  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
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 39 42  1  0  0  0  0
 37 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 36 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 48 54  1  0  0  0  0
 49 55  1  0  0  0  0
 55 56  2  0  0  0  0
 47 56  1  0  0  0  0
 32 57  1  0  0  0  0
 29 58  1  0  0  0  0
  7 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  2  0  0  0  0
  1 63  1  0  0  0  0
  1 64  1  0  0  0  0
  1 65  1  0  0  0  0
  3 66  1  0  0  0  0
  3 67  1  0  0  0  0
  3 68  1  0  0  0  0
  4 69  1  0  0  0  0
  5 70  1  0  0  0  0
  5 71  1  0  0  0  0
  6 72  1  0  0  0  0
  6 73  1  0  0  0  0
  8 74  1  0  0  0  0
 12 75  1  0  0  0  0
 12 76  1  0  0  0  0
 13 77  1  0  0  0  0
 13 78  1  0  0  0  0
 14 79  1  0  0  0  0
 17 80  1  0  0  0  0
 17 81  1  0  0  0  0
 18 82  1  0  0  0  0
 18 83  1  0  0  0  0
 19 84  1  0  0  0  0
 22 85  1  0  0  0  0
 23 86  1  0  0  0  0
 25 87  1  0  0  0  0
 25 88  1  0  0  0  0
 25 89  1  0  0  0  0
 26 90  1  0  0  0  0
 26 91  1  0  0  0  0
 26 92  1  0  0  0  0
 27 93  1  0  0  0  0
 27 94  1  0  0  0  0
 35 95  1  0  0  0  0
 35 96  1  0  0  0  0
 36 97  1  0  0  0  0
 37 98  1  0  0  0  0
 43 99  1  0  0  0  0
 44100  1  0  0  0  0
 45101  1  0  0  0  0
 51102  1  0  0  0  0
 51103  1  0  0  0  0
 53104  1  0  0  0  0
 56105  1  0  0  0  0
 59106  1  0  0  0  0
 59107  1  0  0  0  0
M  CHG  5  40  -1  42  -1  57  -1  58  -1  61  -1
M  END
> <UNIQUE_SMILES>
CC(C)=CCCC(CC([O-])=O)=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)CO[P]([O-])(=O)O[P]([O-])(=O)OCC1OC(C(O)C1O[P]([O-])([O-])=O)[N]2C=NC3=C2N=CN=C3N

> <USER_SUPPLIED_SMILES>
CC(C)=CCCC(=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(OP(=O)(OCC1(C(OP([O-])(=O)[O-])C(O)C(O1)N3(C2(=C(C(N)=NC=N2)N=C3))))[O-])[O-])CC([O-])=O

$$$$
