
##################################################
#  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     . .      1.615     5.503     0.199       1
   0
HETA  C  C     . .      1.435     4.193    -0.257       2
   0
HETA  C  C     . .      0.453     3.889    -1.215       3
   0
HETA  C  C     . .     -0.359     4.944    -1.677       4
   0
HETA  C  C     . .     -0.179     6.252    -1.221       5
   0
HETA  C  C     . .      0.811     6.531    -0.285       6
   0
HETA  C  C     . .      0.185     2.462    -1.737       7
   0
HETA  C  C     . .      0.132     2.293    -3.274       8
   0
HETA  C  C     . .      0.952     1.327    -1.033       9
   0
HETA  C  C     . .      0.984     2.963    -4.176      10
   0
HETA  C  C     . .      0.852     2.847    -5.575      11
   0
HETA  C  C     . .     -0.103     1.963    -6.088      12
   0
HETA  C  C     . .     -0.951     1.269    -5.222      13
   0
HETA  C  C     . .     -0.834     1.431    -3.833      14
   0
HETA  C  C     . .      2.308     1.052    -1.281      15
   0
HETA  C  C     . .      2.963    -0.016    -0.638      16
   0
HETA  C  C     . .      2.271    -0.831     0.266      17
   0
HETA  C  C     . .      0.931    -0.559     0.548      18
   0
HETA  C  C     . .      0.299     0.529    -0.071      19
   0
HETA  C  C     . .      0.751    -3.402     5.618      20
   0
HETA  C  C     . .     -0.685     0.554    -7.873      21
   0
HETA  C  C     . .     -2.086     0.364    -7.312      22
   0
HETA  C  C     . .     -1.989     0.398    -5.814      23
   0
HETA  C  C     . .     -0.568     0.506    -9.388      24
   0
HETA  C  C     . .      0.720     0.512    -9.958      25
   0
HETA  C  C     . .      0.897     0.466   -11.341      26
   0
HETA  C  C     . .     -0.210     0.413   -12.182      27
   0
HETA  C  C     . .     -1.492     0.412   -11.639      28
   0
HETA  C  C     . .     -1.671     0.459   -10.253      29
   0
HETA  C  C     . .      1.787     3.592    -6.492      30
   0
HETA  C  C     . .      5.660    -2.353     5.227      31
   0
HETA  C  C     . .      6.312    -1.814     3.945      32
   0
HETA  C  C     . .      4.393    -0.287    -0.904      33
   0
HETA  C  C     . .      6.758    -2.945     6.120      34
   0
HETA  C  C     . .     -7.545     1.335     1.175      35
   0
HETA  C  C     . .     -5.565     1.264    -0.337      36
   0
HETA  C  C     . .     -0.482     1.577     2.557      37
   0
HETA  C  C     . .      1.866    -3.977     0.888      38
   0
HETA  C  C     . .      0.146    -1.465     1.453      39
   0
HETA  C  C     . .     -1.320     0.647     1.649      40
   0
HETA  C  C     . .     -1.152    -0.842     2.039      41
   0
HETA  C  C     . .      1.081    -2.129     2.486      42
   0
HETA  C  C     . .      2.287    -2.760     1.736      43
   0
HETA  C  C     . .     -2.752     1.123     1.786      44
   0
HETA  C  C     . .     -3.829     0.338     1.964      45
   0
HETA  C  C     . .     -3.740    -1.170     1.976      46
   0
HETA  C  C     . .     -2.356    -1.691     1.559      47
   0
HETA  C  C     . .     -5.220     0.919     2.178      48
   0
HETA  C  C     . .     -5.758     0.345     3.508      49
   0
HETA  C  C     . .     -5.707    -1.186     3.569      50
   0
HETA  C  C     . .     -4.293    -1.750     3.303      51
   0
HETA  C  C     . .      1.565    -1.167     3.595      52
   0
HETA  C  C     . .      2.533    -1.808     4.610      53
   0
HETA  C  C     . .      3.459    -2.833     3.990      54
   0
HETA  C  C     . .      3.347    -3.231     2.710      55
   0
HETA  C  C     . .      1.849    -2.368     5.886      56
   0
HETA  C  C     . .      2.913    -2.945     6.845      57
   0
HETA  C  C     . .      3.836    -3.960     6.163      58
   0
HETA  C  C     . .      4.538    -3.392     4.911      59
   0
HETA  C  C     . .     -6.167     0.697     0.958      60
   0
HETA  C  C     . .     -3.389    -1.533     4.520      61
   0
HETA  H  H     . .     -4.644     0.741    -0.615      62
   0
HETA  H  H     . .     -5.337     2.330    -0.234      63
   0
HETA  H  H     . .      0.588     1.357     2.513      64
   0
HETA  H  H     . .     -0.579     2.624     2.244      65
   0
HETA  H  H     . .     -0.793     1.501     3.605      66
   0
HETA  H  H     . .      1.328    -4.720     1.486      67
   0
HETA  H  H     . .      1.237    -3.690     0.039      68
   0
HETA  H  H     . .      2.740    -4.467     0.441      69
   0
HETA  H  H     . .      2.386     5.718     0.934      70
   0
HETA  H  H     . .      2.079     3.423     0.156      71
   0
HETA  H  H     . .     -1.143     4.749    -2.407      72
   0
HETA  H  H     . .     -0.811     7.050    -1.602      73
   0
HETA  H  H     . .      0.955     7.548     0.068      74
   0
HETA  H  H     . .     -0.866     2.356    -1.433      75
   0
HETA  H  H     . .     -0.026    -0.236    -7.482      76
   0
HETA  H  H     . .     -2.770     1.165    -7.614      77
   0
HETA  H  H     . .     -2.499    -0.604    -7.616      78
   0
HETA  H  H     . .      1.598     0.564    -9.316      79
   0
HETA  H  H     . .      1.900     0.475   -11.761      80
   0
HETA  H  H     . .     -0.075     0.379   -13.260      81
   0
HETA  H  H     . .     -2.358     0.377   -12.296      82
   0
HETA  H  H     . .     -2.690     0.463    -9.874      83
   0
HETA  H  H     . .      2.710     3.019    -6.627      84
   0
HETA  H  H     . .      1.336     3.769    -7.474      85
   0
HETA  H  H     . .      2.034     4.580    -6.090      86
   0
HETA  H  H     . .      4.876    -1.123    -0.372      87
   0
HETA  H  H     . .     -2.303     0.217    -3.497      88
   0
HETA  H  H     . .      3.912     1.548    -2.231      89
   0
HETA  H  H     . .      2.341     3.361    -2.902      90
   0
HETA  H  H     . .     -0.182    -2.273     0.785      91
   0
HETA  H  H     . .     -1.140    -0.917     3.129      92
   0
HETA  H  H     . .      0.511    -2.934     2.964      93
   0
HETA  H  H     . .     -2.895     2.201     1.728      94
   0
HETA  H  H     . .     -4.418    -1.536     1.192      95
   0
HETA  H  H     . .     -2.236    -2.731     1.890      96
   0
HETA  H  H     . .     -2.336    -1.721     0.459      97
   0
HETA  H  H     . .     -5.135     2.006     2.322      98
   0
HETA  H  H     . .     -5.161     0.751     4.335      99
   0
HETA  H  H     . .     -6.781     0.684     3.699     100
   0
HETA  H  H     . .     -6.069    -1.523     4.548     101
   0
HETA  H  H     . .     -6.402    -1.600     2.829     102
   0
HETA  H  H     . .     -4.399    -2.836     3.180     103
   0
HETA  H  H     . .      2.092    -0.324     3.130     104
   0
HETA  H  H     . .      0.722    -0.728     4.137     105
   0
HETA  H  H     . .      3.164    -0.977     4.956     106
   0
HETA  H  H     . .      4.080    -3.932     2.315     107
   0
HETA  H  H     . .      1.369    -1.529     6.407     108
   0
HETA  H  H     . .      3.515    -2.122     7.249     109
   0
HETA  H  H     . .      2.427    -3.417     7.707     110
   0
HETA  H  H     . .      4.563    -4.337     6.888     111
   0
HETA  H  H     . .      3.243    -4.836     5.869     112
   0
HETA  H  H     . .      5.024    -4.245     4.415     113
   0
HETA  H  H     . .     -6.328    -0.376     0.800     114
   0
HETA  H  H     . .     -2.472    -2.124     4.431     115
   0
HETA  H  H     . .     -3.887    -1.864     5.437     116
   0
HETA  H  H     . .     -3.111    -0.483     4.650     117
   0
HETA  H  H     . .      0.381    -3.826     6.558     118
   0
HETA  H  H     . .     -0.108    -2.938     5.124     119
   0
HETA  H  H     . .      1.102    -4.229     4.994     120
   0
HETA  H  H     . .      5.235    -1.496     5.762     121
   0
HETA  H  H     . .      7.131    -1.127     4.184     122
   0
HETA  H  H     . .      5.596    -1.254     3.335     123
   0
HETA  H  H     . .      6.721    -2.628     3.336     124
   0
HETA  H  H     . .      7.583    -2.235     6.246     125
   0
HETA  H  H     . .      6.382    -3.172     7.121     126
   0
HETA  H  H     . .      7.168    -3.864     5.688     127
   0
HETA  H  H     . .     -8.159     1.254     0.271     128
   0
HETA  H  H     . .     -8.096     0.836     1.976     129
   0
HETA  H  H     . .     -7.455     2.397     1.426     130
   0
HETA  H  H     . .     -6.262     1.147    -1.174     131
   0
HETA  O  O     . .     -0.176     1.829    -7.453     132
   0
HETA  O  O     . .     -0.988     0.858     0.269     133
   0
HETA  O  O     . .      2.972    -1.841     0.867     134
   0
HETA  O  O     . .      5.023     0.406    -1.700     135
   0
HETA  O  O     . .     -1.667     0.754    -2.974     136
   0
HETA  O  O     . .      2.993     1.893    -2.125     137
   0
HETA  O  O     . .     -2.762    -0.225    -5.088     138
   0
HETA  O  O     . .      2.014     3.754    -3.738     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       70
       4        2        3
       5        2       71
       6        3        4
       7        3        7
       8        4        5
       9        4       72
      10        5        6
      11        5       73
      12        6       74
      13        7        8
      14        7        9
      15        7       75
      16        8       10
      17        8       14
      18        9       15
      19        9       19
     132       10       11
      21       10      139
      22       11       12
      23       11       30
      24       12       13
      25       12      132
      26       13       14
      27       13       23
      28       14      136
      29       15       16
      30       15      137
     133       16       17
     134       16       33
      33       17       18
     135       17      134
     136       18       19
     137       18       39
     138       19      133
     139      132       21
      39       21       22
      40       21       24
      41       21       76
      42       22       23
      43       22       77
      44       22       78
      45       23      138
      46       24       25
      47       24       29
      48       25       26
      49       25       79
      50       26       27
      51       26       80
      52       27       28
      53       27       81
      54       28       29
      55       28       82
      56       29       83
      57       30       84
      58       30       85
      59       30       86
      60      133       40
      61      134       43
      20       33      135
      31       33       87
      32      136       88
      34      137       89
      35      139       90
      36       39       41
      37       39       42
      38       39       91
      70       40       41
      71       40       44
      72       40       37
      73       41       47
      74       41       92
      75       42       43
      76       42       52
      77       42       93
      78       43       55
      79       43       38
      80       44       45
      81       44       94
      82       45       46
      83       45       48
      84       46       47
      85       46       51
      86       46       95
      87       47       96
      88       47       97
      89       48       49
      90       48       60
      91       48       98
      92       49       50
      93       49       99
      94       49      100
      95       50       51
      96       50      101
      97       50      102
      98       51       61
      99       51      103
     100       52       53
     101       52      104
     102       52      105
     103       53       54
     104       53       56
     105       53      106
     106       54       55
     107       54       59
     108       55      107
     109       56       57
     110       56       20
     111       56      108
     112       57       58
     113       57      109
     114       57      110
     115       58       59
     116       58      111
     117       58      112
     118       59       31
     119       59      113
     120       60       35
     121       60       36
     122       60      114
     123       61      115
     124       61      116
     125       61      117
     126       20      118
     127       20      119
     128       20      120
     129       31       32
     130       31       34
     131       31      121
      62       32      122
      63       32      123
      64       32      124
      65       34      125
      66       34      126
      67       34      127
      68       35      128
      69       35      129
       1       35      130
       1       36      131
       1       36       62
       1       36       63
       1       37       64
       1       37       65
-2147468287       37       66
       1       38       67
       1       38       68
-1187334186       38       69


# file end
