PA-seco-CBI-dimer
                    3D
 Structure written by MMmdl.
 98104  0  0  1  0            999 V2000
    1.4664    6.4178    1.2373 N   0  0  0  0  0  0
    0.4763    5.3513    1.1193 C   0  0  0  0  0  0
    0.5561    4.7443   -0.2500 C   0  0  0  0  0  0
   -0.4611    3.6486   -0.3713 C   0  0  0  0  0  0
   -1.6159    3.7935   -0.7616 O   0  0  0  0  0  0
    0.0351    2.4680   -0.0000 N   0  0  0  0  0  0
   -0.6949    1.2036    0.0000 C   0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0
    2.1921   -1.1481    0.0000 C   0  0  0  0  0  0
    3.6921   -1.1481    0.0000 C   0  0  0  0  0  0
    4.3820   -0.1289    0.0000 O   0  0  0  0  0  0
    4.2010   -2.3935   -0.0001 N   0  0  0  0  0  0
    5.6409   -2.6726   -0.0012 C   0  0  0  0  0  0
    5.7648   -4.2148   -0.0040 C   0  0  2  0  0  0
    6.4761   -4.7129   -1.2271 C   0  0  0  0  0  0
    5.5620   -4.2142   -2.6720 Cl  0  0  0  0  0  0
    4.3312   -4.6797   -0.0022 C   0  0  0  0  0  0
    3.4608   -3.5945    0.0001 C   0  0  0  0  0  0
    2.0624   -3.7808    0.0022 C   0  0  0  0  0  0
    1.5632   -5.1015    0.0018 C   0  0  0  0  0  0
    0.1987   -5.3075    0.0036 O   0  0  0  0  0  0
    2.4459   -6.2087   -0.0007 C   0  0  0  0  0  0
    1.9320   -7.5220   -0.0014 C   0  0  0  0  0  0
    2.8078   -8.6254   -0.0040 C   0  0  0  0  0  0
    4.2014   -8.4218   -0.0060 C   0  0  0  0  0  0
    4.7247   -7.1141   -0.0053 C   0  0  0  0  0  0
    3.8519   -6.0053   -0.0027 C   0  0  0  0  0  0
   -0.6949   -1.2036    0.0000 C   0  0  0  0  0  0
   -2.0847   -1.2036    0.0000 C   0  0  0  0  0  0
   -2.7797    0.0000    0.0000 C   0  0  0  0  0  0
   -4.2797    0.0000    0.0000 C   0  0  0  0  0  0
   -4.9718   -1.1481    0.0000 C   0  0  0  0  0  0
   -6.4718   -1.1481    0.0000 C   0  0  0  0  0  0
   -7.1617   -0.1289    0.0000 O   0  0  0  0  0  0
   -6.9806   -2.3935    0.0001 N   0  0  0  0  0  0
   -8.4206   -2.6726    0.0012 C   0  0  0  0  0  0
   -8.5445   -4.2147    0.0040 C   0  0  2  0  0  0
   -9.2558   -4.7129    1.2271 C   0  0  0  0  0  0
  -10.7190   -5.5962    0.7265 Cl  0  0  0  0  0  0
   -7.1109   -4.6797    0.0022 C   0  0  0  0  0  0
   -6.2404   -3.5945   -0.0001 C   0  0  0  0  0  0
   -4.8420   -3.7808   -0.0022 C   0  0  0  0  0  0
   -4.3429   -5.1015   -0.0018 C   0  0  0  0  0  0
   -2.9783   -5.3075   -0.0036 O   0  0  0  0  0  0
   -5.2256   -6.2087    0.0007 C   0  0  0  0  0  0
   -6.6316   -6.0053    0.0027 C   0  0  0  0  0  0
   -7.5043   -7.1141    0.0053 C   0  0  0  0  0  0
   -6.9810   -8.4218    0.0060 C   0  0  0  0  0  0
   -5.5874   -8.6254    0.0040 C   0  0  0  0  0  0
   -4.7116   -7.5220    0.0014 C   0  0  0  0  0  0
   -2.0847    1.2036    0.0000 C   0  0  0  0  0  0
   -0.5308   -5.4159   -1.5724 P   0  0  0  0  0  0
    0.4028   -5.2736   -2.7236 O   0  0  0  0  0  0
   -1.3986   -6.9218   -1.4912 O   0  0  0  0  0  0
   -1.8045   -4.2335   -1.4882 O   0  0  0  0  0  0
   -2.2489   -5.4159    1.5724 P   0  0  0  0  0  0
   -2.7547   -6.5150    2.4403 O   0  0  0  0  0  0
   -0.5488   -5.4706    1.2058 O   0  0  0  0  0  0
   -2.4544   -3.8069    2.2022 O   0  0  0  0  0  0
    1.4130    6.8269    2.1592 H   0  0  0  0  0  0
    2.3905    6.0377    1.0901 H   0  0  0  0  0  0
   -0.5209    5.7623    1.2770 H   0  0  0  0  0  0
    0.6763    4.5854    1.8686 H   0  0  0  0  0  0
    1.5533    4.3333   -0.4077 H   0  0  0  0  0  0
    0.3561    5.5103   -0.9993 H   0  0  0  0  0  0
    0.9767    2.3041    0.3266 H   0  0  0  0  0  0
    2.0044    0.9553    0.0000 H   0  0  0  0  0  0
    1.6877   -2.1034    0.0000 H   0  0  0  0  0  0
    6.1100   -2.2380    0.8828 H   0  0  0  0  0  0
    6.1099   -2.2346   -0.8835 H   0  0  0  0  0  0
    6.2855   -4.5800    0.8818 H   0  0  0  0  0  0
    6.5376   -5.8009   -1.2046 H   0  0  0  0  0  0
    7.4772   -4.2845   -1.2757 H   0  0  0  0  0  0
    1.3733   -2.9495    0.0042 H   0  0  0  0  0  0
    0.8648   -7.6895    0.0001 H   0  0  0  0  0  0
    2.4092   -9.6296   -0.0044 H   0  0  0  0  0  0
    4.8705   -9.2701   -0.0080 H   0  0  0  0  0  0
    5.7950   -6.9723   -0.0069 H   0  0  0  0  0  0
   -0.1539   -2.1407    0.0000 H   0  0  0  0  0  0
   -2.6258   -2.1407    0.0000 H   0  0  0  0  0  0
   -4.7841    0.9553    0.0000 H   0  0  0  0  0  0
   -4.4673   -2.1034    0.0000 H   0  0  0  0  0  0
   -8.8897   -2.2380   -0.8828 H   0  0  0  0  0  0
   -8.8896   -2.2346    0.8835 H   0  0  0  0  0  0
   -9.0652   -4.5800   -0.8818 H   0  0  0  0  0  0
   -9.5473   -3.8720    1.8564 H   0  0  0  0  0  0
   -8.6076   -5.3884    1.7853 H   0  0  0  0  0  0
   -4.1529   -2.9495   -0.0042 H   0  0  0  0  0  0
   -8.5746   -6.9723    0.0069 H   0  0  0  0  0  0
   -7.6501   -9.2701    0.0080 H   0  0  0  0  0  0
   -5.1889   -9.6296    0.0044 H   0  0  0  0  0  0
   -3.6445   -7.6895   -0.0001 H   0  0  0  0  0  0
   -2.6258    2.1407    0.0000 H   0  0  0  0  0  0
   -1.1957   -7.5668   -2.2280 H   0  0  0  0  0  0
   -1.8013   -3.5558   -2.2235 H   0  0  0  0  0  0
   -0.0536   -6.2391    1.6110 H   0  0  0  0  0  0
   -2.8968   -3.7569    3.0976 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1 61  1  0  0  0
  1 62  1  0  0  0
  2  3  1  0  0  0
  2 63  1  0  0  0
  2 64  1  0  0  0
  3  4  1  0  0  0
  3 65  1  0  0  0
  3 66  1  0  0  0
  4  5  2  0  0  0
  4  6  1  0  0  0
  6  7  1  0  0  0
  6 67  1  0  0  0
  7  8  1  0  0  0
  7 52  2  0  0  0
  8  9  1  0  0  0
  8 29  2  0  0  0
  9 10  2  0  0  0
  9 68  1  0  0  0
 10 11  1  0  0  0
 10 69  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 13 14  1  0  0  0
 13 19  1  0  0  0
 14 15  1  0  0  0
 14 70  1  0  0  0
 14 71  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 15 72  1  0  0  0
 16 17  1  0  0  0
 16 73  1  0  0  0
 16 74  1  0  0  0
 18 19  2  0  0  0
 18 28  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 75  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 22 53  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 76  1  0  0  0
 25 26  2  0  0  0
 25 77  1  0  0  0
 26 27  1  0  0  0
 26 78  1  0  0  0
 27 28  2  0  0  0
 27 79  1  0  0  0
 29 30  1  0  0  0
 29 80  1  0  0  0
 30 31  2  0  0  0
 30 81  1  0  0  0
 31 32  1  0  0  0
 31 52  1  0  0  0
 32 33  2  0  0  0
 32 82  1  0  0  0
 33 34  1  0  0  0
 33 83  1  0  0  0
 34 35  2  0  0  0
 34 36  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 37 38  1  0  0  0
 37 84  1  0  0  0
 37 85  1  0  0  0
 38 39  1  0  0  0
 38 41  1  0  0  0
 38 86  1  0  0  0
 39 40  1  0  0  0
 39 87  1  0  0  0
 39 88  1  0  0  0
 41 42  2  0  0  0
 41 47  1  0  0  0
 42 43  1  0  0  0
 43 44  2  0  0  0
 43 89  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 45 57  1  0  0  0
 46 47  2  0  0  0
 46 51  1  0  0  0
 47 48  1  0  0  0
 48 49  2  0  0  0
 48 90  1  0  0  0
 49 50  1  0  0  0
 49 91  1  0  0  0
 50 51  2  0  0  0
 50 92  1  0  0  0
 51 93  1  0  0  0
 52 94  1  0  0  0
 53 54  2  0  0  0
 53 55  1  0  0  0
 53 56  1  0  0  0
 55 95  1  0  0  0
 56 96  1  0  0  0
 57 58  2  0  0  0
 57 59  1  0  0  0
 57 60  1  0  0  0
 59 97  1  0  0  0
 60 98  1  0  0  0
M  END
> <s_m_entry_id>
50

> <s_m_entry_name>
entry

> <r_f3d_energy>
0

> <i_f3d_flags>
0

$$$$
