PY-MAA-Val-Cit-PABC
                    3D
 Structure written by MMmdl.
 95 96  0  0  1  0            999 V2000
    9.1930    3.4802   -4.9560 O   0  0  0  0  0  0
    2.2088    0.8679    0.5011 O   0  0  0  0  0  0
    3.5611   -0.6322   -3.0971 O   0  0  0  0  0  0
   -0.2296    0.9945   -2.6634 O   0  0  0  0  0  0
    0.5081   -5.9692   -0.5142 O   0  0  0  0  0  0
    1.9958   -1.0719   -0.6189 N   0  0  0  0  0  0
   -0.4867   -0.6883   -1.1921 N   0  0  0  0  0  0
    4.9461    0.2387   -1.5524 N   0  0  0  0  0  0
    2.4920   -5.4416   -1.4382 N   0  0  0  0  0  0
    0.8214   -6.0907   -2.7403 N   0  0  0  0  0  0
    7.8536    3.8120   -4.9761 C   0  0  0  0  0  0
    7.0938    2.8781   -4.0813 C   0  0  0  0  0  0
    6.0815    2.0832   -4.6057 C   0  0  0  0  0  0
    7.4020    2.8078   -2.7280 C   0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
   -0.5000   -0.7071    1.2247 C   0  0  0  0  0  0
    3.4145   -1.3707   -0.7914 C   0  0  1  0  0  0
    5.3774    1.2180   -3.7767 C   0  0  0  0  0  0
    6.6980    1.9425   -1.8989 C   0  0  0  0  0  0
    5.6857    1.1476   -2.4233 C   0  0  0  0  0  0
    3.5862   -2.8332   -1.0772 C   0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0
    3.9583   -0.5700   -1.9373 C   0  0  0  0  0  0
    3.0424   -3.6339    0.0687 C   0  0  0  0  0  0
   -2.0000   -0.7071    1.2247 C   0  0  0  0  0  0
   -0.0000   -0.0000    2.4495 C   0  0  0  0  0  0
   -1.1109   -1.1380   -3.4109 C   0  0  0  0  0  0
   -0.5670   -0.1589   -2.4132 C   0  0  0  0  0  0
    3.2141   -5.0963   -0.2171 C   0  0  0  0  0  0
    1.2264   -5.8422   -1.4992 C   0  0  0  0  0  0
   -1.9884   -0.2598   -4.6865 S   0  0  0  0  0  0
   -0.5325    0.6541   -5.1486 C   0  0  0  0  0  0
   -0.1993    0.3717   -6.5835 C   0  0  0  0  0  0
   -1.3478    0.7869   -7.4546 C   0  0  0  0  0  0
   -1.4370    0.0292   -8.5732 N   0  0  0  0  0  0
   -2.1190    1.7118   -7.1761 O   0  0  0  0  0  0
   -2.4216    0.3427   -9.6388 C   0  0  0  0  0  0
   -2.8113   -0.9148  -10.3213 N   0  0  0  0  0  0
   -1.7318   -1.8607  -10.6963 C   0  0  0  0  0  0
   -0.9409   -2.1098   -9.4746 N   0  0  0  0  0  0
   -0.3256   -0.8909   -8.9087 C   0  0  0  0  0  0
   -4.0478   -1.0122  -10.8651 C   0  0  0  0  0  0
   -4.9307    0.1332  -10.4670 C   0  0  0  0  0  0
   -4.4141   -1.9358  -11.6002 O   0  0  0  0  0  0
   -6.1966    0.2146  -10.9008 C   0  0  0  0  0  0
   -1.4234   -3.0549   -8.6221 C   0  0  0  0  0  0
   -2.3224   -4.0312   -9.3211 C   0  0  0  0  0  0
   -1.1513   -3.1169   -7.4172 O   0  0  0  0  0  0
   -2.8909   -5.0471   -8.6562 C   0  0  0  0  0  0
    9.7792    4.0541   -5.5280 H   0  0  0  0  0  0
    1.4506   -1.8082   -1.0440 H   0  0  0  0  0  0
   -0.7526   -1.6301   -0.9425 H   0  0  0  0  0  0
    5.3034    0.3214   -0.6114 H   0  0  0  0  0  0
    3.1084   -5.3272   -2.2274 H   0  0  0  0  0  0
    1.3858   -5.9964   -3.5701 H   0  0  0  0  0  0
   -0.1004   -6.4040   -3.0040 H   0  0  0  0  0  0
    7.4739    3.7288   -5.9944 H   0  0  0  0  0  0
    7.7276    4.8357   -4.6237 H   0  0  0  0  0  0
    5.8414    2.1380   -5.6594 H   0  0  0  0  0  0
    8.1902    3.4266   -2.3197 H   0  0  0  0  0  0
   -0.3633    1.0277    0.0000 H   0  0  0  0  0  0
   -0.1367   -1.7348    1.2247 H   0  0  0  0  0  0
    3.9535   -1.1129    0.1202 H   0  0  0  0  0  0
    4.5892    0.5991   -4.1849 H   0  0  0  0  0  0
    6.9380    1.8878   -0.8453 H   0  0  0  0  0  0
    4.6453   -3.0563   -1.2060 H   0  0  0  0  0  0
    3.0471   -3.0910   -1.9888 H   0  0  0  0  0  0
    1.9832   -3.4108    0.1975 H   0  0  0  0  0  0
    3.5814   -3.3761    0.9803 H   0  0  0  0  0  0
   -2.3633    0.3206    1.2247 H   0  0  0  0  0  0
   -2.3633   -1.2209    0.3348 H   0  0  0  0  0  0
   -2.3633   -1.2209    2.1147 H   0  0  0  0  0  0
   -0.3633    1.0277    2.4495 H   0  0  0  0  0  0
   -0.3633   -0.5138    3.3395 H   0  0  0  0  0  0
    1.0900   -0.0000    2.4495 H   0  0  0  0  0  0
   -1.7912   -1.8270   -2.9102 H   0  0  0  0  0  0
   -0.2885   -1.6984   -3.8555 H   0  0  0  0  0  0
    4.2732   -5.3194   -0.3459 H   0  0  0  0  0  0
    2.8189   -5.6782    0.6155 H   0  0  0  0  0  0
    0.3020    0.3524   -4.5156 H   0  0  0  0  0  0
   -0.7176    1.7208   -5.0217 H   0  0  0  0  0  0
   -0.0142   -0.6950   -6.7104 H   0  0  0  0  0  0
    0.6922    0.9313   -6.8665 H   0  0  0  0  0  0
   -3.2823    0.9054   -9.2595 H   0  0  0  0  0  0
   -1.9577    1.0174  -10.3636 H   0  0  0  0  0  0
   -1.1118   -1.4026  -11.4714 H   0  0  0  0  0  0
   -2.0890   -2.7890  -11.1570 H   0  0  0  0  0  0
    0.3281   -0.4112   -9.6422 H   0  0  0  0  0  0
    0.3404   -1.1257   -8.0703 H   0  0  0  0  0  0
   -4.5133    0.8904   -9.8194 H   0  0  0  0  0  0
   -6.8324    1.0395  -10.6142 H   0  0  0  0  0  0
   -6.6139   -0.5426  -11.5485 H   0  0  0  0  0  0
   -2.4969   -3.8891  -10.3777 H   0  0  0  0  0  0
   -3.5384   -5.7502   -9.1596 H   0  0  0  0  0  0
   -2.7165   -5.1892   -7.5996 H   0  0  0  0  0  0
  1 11  1  0  0  0
  1 50  1  0  0  0
  2 22  2  0  0  0
  3 23  2  0  0  0
  4 28  2  0  0  0
  5 30  2  0  0  0
  6 17  1  0  0  0
  6 22  1  0  0  0
  6 51  1  0  0  0
  7 15  1  0  0  0
  7 28  1  0  0  0
  7 52  1  0  0  0
  8 20  1  0  0  0
  8 23  1  0  0  0
  8 53  1  0  0  0
  9 29  1  0  0  0
  9 30  1  0  0  0
  9 54  1  0  0  0
 10 30  1  0  0  0
 10 55  1  0  0  0
 10 56  1  0  0  0
 11 12  1  0  0  0
 11 57  1  0  0  0
 11 58  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 13 18  1  0  0  0
 13 59  1  0  0  0
 14 19  2  0  0  0
 14 60  1  0  0  0
 15 16  1  0  0  0
 15 22  1  0  0  0
 15 61  1  0  0  0
 16 25  1  0  0  0
 16 26  1  0  0  0
 16 62  1  0  0  0
 17 21  1  0  0  0
 17 23  1  0  0  0
 17 63  1  0  0  0
 18 20  2  0  0  0
 18 64  1  0  0  0
 19 20  1  0  0  0
 19 65  1  0  0  0
 21 24  1  0  0  0
 21 66  1  0  0  0
 21 67  1  0  0  0
 24 29  1  0  0  0
 24 68  1  0  0  0
 24 69  1  0  0  0
 25 70  1  0  0  0
 25 71  1  0  0  0
 25 72  1  0  0  0
 26 73  1  0  0  0
 26 74  1  0  0  0
 26 75  1  0  0  0
 27 28  1  0  0  0
 27 31  1  0  0  0
 27 76  1  0  0  0
 27 77  1  0  0  0
 29 78  1  0  0  0
 29 79  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 32 80  1  0  0  0
 32 81  1  0  0  0
 33 34  1  0  0  0
 33 82  1  0  0  0
 33 83  1  0  0  0
 34 35  1  0  0  0
 34 36  2  0  0  0
 35 41  1  0  0  0
 35 37  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 42  1  0  0  0
 39 40  1  0  0  0
 39 86  1  0  0  0
 39 87  1  0  0  0
 40 41  1  0  0  0
 40 46  1  0  0  0
 41 88  1  0  0  0
 41 89  1  0  0  0
 42 43  1  0  0  0
 42 44  2  0  0  0
 43 45  2  0  0  0
 43 90  1  0  0  0
 45 91  1  0  0  0
 45 92  1  0  0  0
 46 47  1  0  0  0
 46 48  2  0  0  0
 47 49  2  0  0  0
 47 93  1  0  0  0
 49 94  1  0  0  0
 49 95  1  0  0  0
M  END
> <s_m_entry_id>
17

> <s_m_entry_name>
entry

> <r_f3d_energy>
0

> <i_f3d_flags>
0

$$$$
