
##################################################
#  This mmCIF file is created by CS Chem3D
##################################################

data_XXXX



##################################################
#  sequence section
#

loop_
_entity_poly_seq.num
_entity_poly_seq.mon_id


##################################################
#  atom section
#

loop_
_atom_site.label_seq_id
_atom_site.group_pdb
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.cartn_x
_atom_site.cartn_y
_atom_site.cartn_z
_atom_site.id
   0
HETA  C  C     . .      5.895    -2.887     4.056       1
   0
HETA  C  C     . .      5.033    -2.540     3.087       2
   0
HETA  C  C     . .      3.724    -2.373     3.348       3
   0
HETA  C  C     . .      3.304    -2.584     4.611       4
   0
HETA  C  C     . .      4.156    -2.933     5.586       5
   0
HETA  C  C     . .      5.459    -3.082     5.309       6
   0
HETA  C  C     . .      2.710    -1.967     2.293       7
   0
HETA  C  C     . .      3.186    -2.028     0.837       8
   0
HETA  C  C     . .      1.935    -0.656     2.527       9
   0
HETA  C  C     . .      3.972    -1.039     0.370      10
   0
HETA  C  C     . .      4.313    -1.008    -0.930      11
   0
HETA  C  C     . .      3.862    -1.943    -1.791      12
   0
HETA  C  C     . .      3.119    -2.959    -1.300      13
   0
HETA  C  C     . .      2.785    -3.019     0.010      14
   0
HETA  C  C     . .      2.399     0.349     3.304      15
   0
HETA  C  C     . .      1.688     1.497     3.398      16
   0
HETA  C  C     . .      0.494     1.645     2.777      17
   0
HETA  C  C     . .      0.030     0.599     2.067      18
   0
HETA  C  C     . .      0.743    -0.530     1.902      19
   0
HETA  C  C     . .     -2.316    -5.400    -1.125      20
   0
HETA  C  C     . .      4.248    -2.967    -3.912      21
   0
HETA  C  C     . .      2.979    -3.759    -3.648      22
   0
HETA  C  C     . .      2.677    -3.911    -2.169      23
   0
HETA  C  C     . .      4.437    -2.560    -5.372      24
   0
HETA  C  C     . .      3.908    -3.263    -6.392      25
   0
HETA  C  C     . .      4.058    -2.871    -7.667      26
   0
HETA  C  C     . .      4.751    -1.760    -7.954      27
   0
HETA  C  C     . .      5.300    -1.055    -6.955      28
   0
HETA  C  C     . .      5.145    -1.457    -5.684      29
   0
HETA  C  C     . .      5.191     0.131    -1.422      30
   0
HETA  C  C     . .     -3.954    -0.765    -2.130      31
   0
HETA  C  C     . .     -3.967     3.608    -0.875      32
   0
HETA  C  C     . .      2.154     2.540     4.145      33
   0
HETA  C  C     . .     -0.864     7.270     0.574      34
   0
HETA  C  C     . .      0.268     6.953     1.572      35
   0
HETA  C  C     . .     -1.117     8.789     0.568      36
   0
HETA  C  C     . .     -2.410    -6.648    -2.023      37
   0
HETA  C  C     . .     -1.183    -5.606    -0.100      38
   0
HETA  C  C     . .      0.549    -0.198    -0.936      39
   0
HETA  C  C     . .     -2.433     2.461     3.690      40
   0
HETA  C  C     . .     -1.349     0.663     1.459      41
   0
HETA  C  C     . .     -0.375    -1.088    -0.086      42
   0
HETA  C  C     . .     -1.642    -0.336     0.321      43
   0
HETA  C  C     . .     -1.787     2.114     1.228      44
   0
HETA  C  C     . .     -1.548     2.912     2.515      45
   0
HETA  C  C     . .     -0.685    -2.307    -0.933      46
   0
HETA  C  C     . .     -1.885    -2.894    -1.046      47
   0
HETA  C  C     . .     -3.102    -2.394    -0.310      48
   0
HETA  C  C     . .     -2.756    -1.321     0.732      49
   0
HETA  C  C     . .     -2.099    -4.102    -1.941      50
   0
HETA  C  C     . .     -3.228    -3.746    -2.927      51
   0
HETA  C  C     . .     -4.498    -3.247    -2.221      52
   0
HETA  C  C     . .     -4.224    -2.035    -1.306      53
   0
HETA  C  C     . .     -1.084     2.788     0.037      54
   0
HETA  C  C     . .     -1.541     4.233    -0.219      55
   0
HETA  C  C     . .     -1.851     4.975     1.057      56
   0
HETA  C  C     . .     -1.856     4.377     2.260      57
   0
HETA  C  C     . .     -2.694     4.390    -1.235      58
   0
HETA  C  C     . .     -3.004     5.888    -1.437      59
   0
HETA  C  C     . .     -3.291     6.607    -0.111      60
   0
HETA  C  C     . .     -2.141     6.459     0.903      61
   0
HETA  H  H     . .      3.787    -3.092     6.613      62
   0
HETA  H  H     . .     -1.115    -4.765     0.626      63
   0
HETA  H  H     . .      0.044     0.120    -1.877      64
   0
HETA  H  H     . .      0.879     0.725    -0.416      65
   0
HETA  H  H     . .      1.477    -0.728    -1.237      66
   0
HETA  H  H     . .     -3.511     2.480     3.411      67
   0
HETA  H  H     . .     -2.192     1.441     4.059      68
   0
HETA  H  H     . .      1.315    -4.278    -0.155      69
   0
HETA  H  H     . .      4.085     1.045     4.022      70
   0
HETA  H  H     . .     -3.469    -4.608    -3.589      71
   0
HETA  H  H     . .     -3.493    -3.261     0.282      72
   0
HETA  H  H     . .     -0.659     4.747    -0.680      73
   0
HETA  H  H     . .     -2.884     2.099     1.028      74
   0
HETA  H  H     . .     -1.972     0.294     2.311      75
   0
HETA  H  H     . .     -2.015     0.216    -0.569      76
   0
HETA  H  H     . .      6.965    -3.013     3.823      77
   0
HETA  H  H     . .      5.435    -2.397     2.072      78
   0
HETA  H  H     . .      2.236    -2.461     4.861      79
   0
HETA  H  H     . .     -2.305     3.123     4.577      80
   0
HETA  H  H     . .      6.166    -3.367     6.107      81
   0
HETA  H  H     . .      1.932    -2.751     2.461      82
   0
HETA  H  H     . .      5.136    -3.575    -3.610      83
   0
HETA  H  H     . .      2.098    -3.246    -4.103      84
   0
HETA  H  H     . .      3.064    -4.780    -4.091      85
   0
HETA  H  H     . .      3.329    -4.181    -6.210      86
   0
HETA  H  H     . .      3.607    -3.461    -8.483      87
   0
HETA  H  H     . .      4.871    -1.432    -9.000      88
   0
HETA  H  H     . .      5.875    -0.141    -7.181      89
   0
HETA  H  H     . .      5.612    -0.848    -4.893      90
   0
HETA  H  H     . .      5.791    -0.121    -2.322      91
   0
HETA  H  H     . .      4.556     1.013    -1.666      92
   0
HETA  H  H     . .      5.944     0.447    -0.666      93
   0
HETA  H  H     . .      1.545     3.469     4.193      94
   0
HETA  H  H     . .      4.311    -0.437     2.111      95
   0
HETA  H  H     . .      0.158    -2.734    -1.497      96
   0
HETA  H  H     . .     -3.683    -0.771     1.019      97
   0
HETA  H  H     . .     -2.403    -1.849     1.653      98
   0
HETA  H  H     . .     -1.176    -4.275    -2.549      99
   0
HETA  H  H     . .     -2.866    -2.943    -3.613     100
   0
HETA  H  H     . .     -1.510    -6.750    -2.670     101
   0
HETA  H  H     . .     -5.275    -2.987    -2.978     102
   0
HETA  H  H     . .     -4.929    -4.081    -1.618     103
   0
HETA  H  H     . .     -5.161    -1.840    -0.722     104
   0
HETA  H  H     . .      0.010     2.798     0.256     105
   0
HETA  H  H     . .     -1.200     2.207    -0.904     106
   0
HETA  H  H     . .     -2.068     4.995     3.148     107
   0
HETA  H  H     . .     -2.346     3.988    -2.222     108
   0
HETA  H  H     . .     -2.142     6.384    -1.943     109
   0
HETA  H  H     . .     -3.871     6.010    -2.129     110
   0
HETA  H  H     . .     -3.524     7.680    -0.300     111
   0
HETA  H  H     . .     -4.221     6.180     0.333     112
   0
HETA  H  H     . .     -2.514     6.860     1.879     113
   0
HETA  H  H     . .     -3.273    -5.331    -0.555     114
   0
HETA  H  H     . .     -4.007     0.147    -1.496     115
   0
HETA  H  H     . .     -4.721    -0.629    -2.926     116
   0
HETA  H  H     . .     -2.957    -0.790    -2.624     117
   0
HETA  H  H     . .     -4.800     3.847    -1.575     118
   0
HETA  H  H     . .     -3.805     2.510    -0.957     119
   0
HETA  H  H     . .     -4.320     3.834     0.155     120
   0
HETA  H  H     . .     -0.495     6.994    -0.444     121
   0
HETA  H  H     . .      1.183     7.547     1.348     122
   0
HETA  H  H     . .      0.571     5.882     1.534     123
   0
HETA  H  H     . .     -0.042     7.186     2.616     124
   0
HETA  H  H     . .     -0.174     9.354     0.386     125
   0
HETA  H  H     . .     -1.821     9.094    -0.236     126
   0
HETA  H  H     . .     -1.532     9.133     1.542     127
   0
HETA  H  H     . .     -2.495    -7.576    -1.414     128
   0
HETA  H  H     . .     -3.308    -6.625    -2.679     129
   0
HETA  H  H     . .     -0.198    -5.700    -0.609     130
   0
HETA  H  H     . .     -1.342    -6.531     0.498     131
   0
HETA  O  O     . .      0.286    -1.521     1.071     132
   0
HETA  O  O     . .     -0.208     2.820     2.914     133
   0
HETA  O  O     . .      3.182     2.573     4.777     134
   0
HETA  O  O     . .      1.968    -3.997     0.502     135
   0
HETA  O  O     . .      3.607     0.213     3.922     136
   0
HETA  O  O     . .      2.020    -4.879    -1.861     137
   0
HETA  O  O     . .      4.422    -0.077     1.219     138
   0
HETA  O  O     . .      4.220    -1.820    -3.108     139


##################################################
#  bond section
#

loop_
_struct_conn.id
_struct_conn.ptnr1_atom_site_id
_struct_conn.ptnr2_atom_site_id
       1        1        2
       2        1        6
       3        1       77
       4        2        3
       5        2       78
       6        3        4
       7        3        7
       8        4        5
       9        4       79
      10        5        6
      11        5       62
      12        6       81
      13        7        8
      14        7        9
      15        7       82
      16        8       10
      17        8       14
      18        9       15
      19        9       19
     139       10       11
      21       10      138
      22       11       12
      23       11       30
      24       12       13
      25       12      139
      26       13       14
      27       13       23
      28       14      135
      29       15       16
      30       15      136
     132       16       17
     133       16       33
      33       17       18
     134       17      133
     135       18       19
     136       18       41
     137       19      132
      69      139       21
      70       21       22
     138       21       24
      41       21       83
      42       22       23
      43       22       84
      44       22       85
      45       23      137
      46       24       25
      47       24       29
      48       25       26
      49       25       86
      50       26       27
      51       26       87
      52       27       28
      53       27       88
      54       28       29
      55       28       89
      56       29       90
      57       30       91
      58       30       92
      59       30       93
      60      132       42
      61      133       45
      20       33      134
      31       33       94
      32      135       69
      34      136       70
      35      138       95
      36       41       43
      37       41       44
      38       41       75
      39       42       43
      40       42       46
      72       42       39
      73       43       49
      74       43       76
      75       44       45
      76       44       54
      77       44       74
      78       45       57
      79       45       40
      62       46       47
      81       46       96
      82       47       48
      83       47       50
      84       48       49
      85       48       53
      86       48       72
      87       49       97
      88       49       98
      89       50       51
      90       50       20
      91       50       99
      92       51       52
      93       51      100
      94       51       71
      95       52       53
      96       52      102
      97       52      103
      98       53       31
      99       53      104
     100       54       55
      71       54      105
     102       54      106
     103       55       56
     104       55       58
     105       55       73
     106       56       57
     107       56       61
     108       57      107
     109       58       59
     110       58       32
     111       58      108
     112       59       60
     113       59      109
     114       59      110
     115       60       61
     116       60      111
     117       60      112
     118       61       34
     119       61      113
     120       20       37
     121       20       38
     122       20      114
     123       31      115
     124       31      116
     125       31      117
     126       32      118
     127       32      119
     128       32      120
     129       34       35
     101       34       36
     130       34      121
     131       35      122
      63       35      123
      64       35      124
      65       36      125
      66       36      126
      67       36      127
      68       37      128
      80       37      129
393493025       37      101
393493125       38      130
       1       38      131
       1       38       63
       1       39       64
       1       39       65
-2147468287       39       66
       1       40       67
       1       40       68
-1187334186       40       80


# file end
