MC-cBu-Cit
                    3D
 Structure written by MMmdl.
 64 65  0  0  1  0            999 V2000
   -2.4120   -6.7191   -1.7632 N   0  0  0  0  0  0
   -3.2423   -5.7122   -1.5125 C   0  0  0  0  0  0
   -3.9612   -5.6579   -0.5213 O   0  0  0  0  0  0
   -3.2112   -4.7702   -2.4495 N   0  0  0  0  0  0
   -4.0094   -3.5478   -2.4495 C   0  0  0  0  0  0
   -3.6907   -2.7425   -1.2247 C   0  0  0  0  0  0
   -2.2332   -2.3880   -1.2247 C   0  0  0  0  0  0
   -1.9145   -1.5828   -0.0000 C   0  0  2  0  0  0
   -0.4958   -1.2377   -0.0000 N   0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0
   -0.7088    1.0022    0.0000 O   0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0
    1.9841    0.0000    1.4197 C   0  0  0  0  0  0
    2.6871    0.8679    1.9289 O   0  0  0  0  0  0
    1.5583   -1.0719    2.0887 N   0  0  0  0  0  0
    1.8528   -1.3707    3.4872 C   0  0  0  0  0  0
    0.7945   -0.7659    4.3613 C   0  0  0  0  0  0
    1.0970   -1.0730    5.7980 C   0  0  0  0  0  0
    2.4341   -0.4982    6.1613 C   0  0  0  0  0  0
    2.7367   -0.8052    7.5980 C   0  0  0  0  0  0
    4.0381   -0.2458    7.9515 N   0  0  0  0  0  0
    5.1820   -0.9136    7.8229 C   0  0  0  0  0  0
    5.3131   -2.0624    7.4018 O   0  0  0  0  0  0
    6.1967   -0.0172    8.2730 C   0  0  0  0  0  0
    5.6047    1.1268    8.6421 C   0  0  0  0  0  0
    4.2003    0.9834    8.4350 C   0  0  0  0  0  0
    3.3111    1.8062    8.6501 O   0  0  0  0  0  0
    2.1645   -1.0618   -0.8868 C   0  0  0  0  0  0
    3.2062    0.0000   -1.2645 C   0  0  0  0  0  0
    2.1644    1.0618   -0.8868 C   0  0  0  0  0  0
   -2.2332   -2.3880    1.2247 C   0  0  0  0  0  0
   -2.1922   -3.6071    1.3463 O   0  0  0  0  0  0
   -2.5908   -1.5514    2.2319 O   0  0  0  0  0  0
   -1.8087   -6.7940   -2.5672 H   0  0  0  0  0  0
   -2.2838   -7.5318   -1.1796 H   0  0  0  0  0  0
   -2.6328   -4.7845   -3.2748 H   0  0  0  0  0  0
   -5.0685   -3.8053   -2.4495 H   0  0  0  0  0  0
   -3.7778   -2.9626   -3.3395 H   0  0  0  0  0  0
   -3.9223   -3.3277   -0.3348 H   0  0  0  0  0  0
   -4.2866   -1.8298   -1.2247 H   0  0  0  0  0  0
   -2.0016   -1.8029   -2.1147 H   0  0  0  0  0  0
   -1.6373   -3.3007   -1.2247 H   0  0  0  0  0  0
   -2.5104   -0.6701   -0.0000 H   0  0  0  0  0  0
    0.0494   -2.0879   -0.0000 H   0  0  0  0  0  0
    0.9800   -1.8082    1.7099 H   0  0  0  0  0  0
    2.8244   -0.9531    3.7511 H   0  0  0  0  0  0
    1.8702   -2.4509    3.6320 H   0  0  0  0  0  0
   -0.1771   -1.1836    4.0974 H   0  0  0  0  0  0
    0.7771    0.3142    4.2164 H   0  0  0  0  0  0
    1.1144   -2.1531    5.9429 H   0  0  0  0  0  0
    0.3280   -0.6335    6.4332 H   0  0  0  0  0  0
    2.4168    0.5820    6.0164 H   0  0  0  0  0  0
    3.2032   -0.9377    5.5261 H   0  0  0  0  0  0
    2.7540   -1.8854    7.7429 H   0  0  0  0  0  0
    1.9676   -0.3658    8.2332 H   0  0  0  0  0  0
    7.2512   -0.2510    8.2991 H   0  0  0  0  0  0
    6.0775    2.0171    9.0309 H   0  0  0  0  0  0
    1.5446   -1.3944   -1.7232 H   0  0  0  0  0  0
    2.5515   -1.9388   -0.3647 H   0  0  0  0  0  0
    3.5238    0.0000   -2.3088 H   0  0  0  0  0  0
    4.0933    0.0000   -0.6261 H   0  0  0  0  0  0
    2.5514    1.9389   -0.3646 H   0  0  0  0  0  0
    1.5445    1.3944   -1.7232 H   0  0  0  0  0  0
   -2.7884   -2.0694    2.9954 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  2  0  0  0
  2  4  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 31  1  0  0  0
  8 43  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 12 13  1  0  0  0
 12 28  1  0  0  0
 12 30  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
 16 46  1  0  0  0
 16 47  1  0  0  0
 17 18  1  0  0  0
 17 48  1  0  0  0
 17 49  1  0  0  0
 18 19  1  0  0  0
 18 50  1  0  0  0
 18 51  1  0  0  0
 19 20  1  0  0  0
 19 52  1  0  0  0
 19 53  1  0  0  0
 20 21  1  0  0  0
 20 54  1  0  0  0
 20 55  1  0  0  0
 21 22  1  0  0  0
 21 26  1  0  0  0
 22 23  2  0  0  0
 22 24  1  0  0  0
 24 25  2  0  0  0
 24 56  1  0  0  0
 25 26  1  0  0  0
 25 57  1  0  0  0
 26 27  2  0  0  0
 28 29  1  0  0  0
 28 58  1  0  0  0
 28 59  1  0  0  0
 29 30  1  0  0  0
 29 60  1  0  0  0
 29 61  1  0  0  0
 30 62  1  0  0  0
 30 63  1  0  0  0
 31 32  2  0  0  0
 31 33  1  0  0  0
 33 64  1  0  0  0
M  END
> <s_m_entry_id>
48

> <s_m_entry_name>
entry

> <r_f3d_energy>
0

> <i_f3d_flags>
0

$$$$
