/test.data/smiles/fullerenes-ccd1/c86cc1/No.5-C1.test

 1 86
 2  C    1    1.707740    0.236830   -3.625540    2   2   6  52
 3  C    2    2.384990    1.275720   -2.974610    2   1   3   9
 4  C    3    3.584400    0.918840   -2.296100    2   2   4  51
 5  C    4    4.115080    1.728360   -1.206440    2   3   5  18
 6  C    5    3.432380    2.848930   -0.813730    2   4  10  19
 7  C    6    0.315400    0.341420   -3.940870    2   1   7  58
 8  C    7   -0.457100    1.409910   -3.487570    2   6   8  14
 9  C    8    0.208390    2.489150   -2.744450    2   7   9  12
10  C    9    1.620200    2.437190   -2.543170    2  10   2   8
11  C   10    2.208220    3.244720   -1.504810    2   5   9  24
12  C   11   -2.006490    3.178050   -1.854720    2  13  12  81
13  C   12   -0.601170    3.353930   -1.883490    2  23   8  11
14  C   13   -2.642630    2.060720   -2.533650    2  14  11  86
15  C   14   -1.897880    1.173810   -3.320280    2   7  13  15
16  C   15   -2.420210   -0.138280   -3.464260    2  84  14  57
17  C   16    4.503320    1.058060    1.131970    2  18  17  29
18  C   17    3.696800    2.194420    1.555220    2  16  19  35
19  C   18    4.715190    0.837110   -0.223450    2   4  16  28
20  C   19    3.260750    3.136270    0.602000    2  17  20   5
21  C   20    2.009540    3.749980    0.758270    2  19  21  24
22  C   21    1.163520    3.412380    1.849990    2  20  22  34
23  C   22   -0.200980    3.780470    1.725350    2  21  25  36
24  C   23    0.000200    3.990370   -0.749150    2  25  12  24
25  C   24    1.409800    3.899660   -0.579400    2  10  20  23
26  C   25   -0.761350    4.205850    0.429600    2  22  23  82
27  C   26    4.387710   -1.577540    0.071400    2  27  28  42
28  C   27    4.171440   -1.352830    1.491310    2  29  26  31
29  C   28    4.605260   -0.503590   -0.760850    2  26  18  51
30  C   29    4.152560   -0.058470    1.985320    2  16  27  30
31  C   30    3.065760    0.351360    2.828600    2  35  29  33
32  C   31    3.195350   -2.295530    1.947360    2  43  27  32
33  C   32    2.140890   -1.915330    2.798000    2  33  31  46
34  C   33    2.047010   -0.517110    3.206320    2  30  32  39
35  C   34    1.502650    2.307110    2.696260    2  21  35  38
36  C   35    2.801270    1.759490    2.562870    2  17  30  34
37  C   36   -1.193290    3.134630    2.453980    2  75  22  37
38  C   37   -0.907130    1.920860    3.167650    2  36  38  78
39  C   38    0.448920    1.485160    3.272320    2  39  34  37
40  C   39    0.741580    0.071100    3.559860    2  33  38  40
41  C   40   -0.319060   -0.795690    3.751140    2  39  45  79
42  C   41    1.756740   -3.895380    0.780850    2  44  43  47
43  C   42    3.514780   -2.666290   -0.347630    2  26  43  49
44  C   43    2.946720   -3.211880    0.844880    2  42  31  41
45  C   44    0.787470   -3.755790    1.842750    2  46  41  64
46  C   45   -0.253820   -2.198100    3.366570    2  40  46  62
47  C   46    0.937590   -2.743650    2.802250    2  32  44  45
48  C   47    1.062000   -4.012250   -0.460830    2  48  59  41
49  C   48    1.486430   -3.316550   -1.599140    2  49  47  54
50  C   49    2.767860   -2.617000   -1.542260    2  50  48  42
51  C   50    3.003700   -1.478130   -2.429400    2  52  49  51
52  C   51    3.887820   -0.437280   -2.025520    2   3  50  28
53  C   52    2.008250   -1.132350   -3.346050    2   1  50  55
54  C   53   -0.953670   -3.164920   -2.295150    2  61  54  56
55  C   54    0.457060   -2.917380   -2.569100    2  53  48  55
56  C   55    0.784710   -1.900120   -3.475720    2  58  52  54
57  C   56   -1.917870   -2.374680   -2.953930    2  57  53  68
58  C   57   -1.535920   -1.256620   -3.749530    2  15  56  58
59  C   58   -0.206290   -1.015870   -3.994960    2   6  55  57
60  C   59   -0.344750   -4.179160   -0.144140    2  47  61  64
61  C   60   -2.619710   -3.453440   -0.455940    2  67  61  65
62  C   61   -1.347300   -3.778160   -1.026340    2  59  53  60
63  C   62   -1.526570   -2.588330    2.935660    2  45  63  71
64  C   63   -1.674200   -3.471760    1.813280    2  62  64  65
65  C   64   -0.504760   -4.038750    1.275550    2  44  59  63
66  C   65   -2.766770   -3.255780    0.928400    2  60  63  74
67  C   66   -4.154310   -1.698860   -0.105820    2  70  67  74
68  C   67   -3.524520   -2.537410   -1.116990    2  68  60  66
69  C   68   -3.183250   -2.013890   -2.330090    2  56  67  84
70  C   69   -4.447580    0.549910    0.750770    2  72  70  83
71  C   70   -4.429470   -0.307860   -0.356750    2  69  66  85
72  C   71   -2.433440   -1.454170    3.113090    2  62  73  79
73  C   72   -3.930100    0.109500    2.029520    2  73  69  77
74  C   73   -3.513670   -1.223580    2.221540    2  71  72  74
75  C   74   -3.709460   -2.147490    1.141640    2  65  73  66
76  C   75   -2.446760    3.322520    1.733380    2  76  36  82
77  C   76   -3.429900    2.372200    1.812690    2  83  75  77
78  C   77   -3.225820    1.196420    2.639680    2  78  76  72
79  C   78   -2.003300    0.970720    3.311620    2  37  77  79
80  C   79   -1.683710   -0.372270    3.618750    2  40  78  71
81  C   80   -3.844830    2.500220   -0.605490    2  81  83  86
82  C   81   -2.779760    3.485670   -0.709340    2  11  80  82
83  C   82   -2.140950    3.947380    0.455590    2  25  81  75
84  C   83   -4.169970    1.967600    0.625370    2  80  76  69
85  C   84   -3.455110   -0.606780   -2.618350    2  85  15  68
86  C   85   -4.063800    0.245080   -1.663610    2  86  84  70
87  C   86   -3.746030    1.620710   -1.752770    2  13  85  80