/test.data/smiles/fullerenes-ccd1/c84cc1/No.6-C2v.test

 1 84
 2  C    1    2.102000   -1.466950    2.890950    2   2   4  52
 3  C    2    3.219950   -0.737550    2.478220    2   1   3  40
 4  C    3    4.058800   -1.174410    1.403010    2   2   6  17
 5  C    4    1.816370   -2.733270    2.234120    2   5   1   8
 6  C    5    2.643380   -3.137240    1.167050    2   6   4  11
 7  C    6    3.736500   -2.337030    0.718240    2   3   5  18
 8  C    7   -0.494190   -2.633010    3.084180    2   8  14  55
 9  C    8    0.454240   -3.263620    2.272020    2   4   7   9
10  C    9   -0.043550   -3.993410    1.159060    2  12   8  10
11  C   10    0.777100   -4.186660   -0.015340    2   9  11  25
12  C   11    2.077200   -3.773800   -0.015120    2  19   5  10
13  C   12   -1.374600   -3.811620    0.716360    2  13   9  76
14  C   13   -2.295720   -3.036530    1.449540    2  14  12  81
15  C   14   -1.873030   -2.599020    2.729580    2   7  13  57
16  C   15    4.534160    0.000880   -0.701720    2  17  16  29
17  C   16    4.055680   -1.167040   -1.422870    2  15  18  20
18  C   17    4.535770   -0.002650    0.686680    2  28  15   3
19  C   18    3.734930   -2.333100   -0.743480    2  16  19   6
20  C   19    2.640930   -3.130730   -1.194760    2  18  11  22
21  C   20    3.215510   -0.724890   -2.494940    2  16  21  30
22  C   21    2.097360   -1.452150   -2.910240    2  20  22  35
23  C   22    1.812580   -2.721570   -2.259010    2  24  19  21
24  C   23   -0.498490   -2.617100   -3.106200    2  34  24  78
25  C   24    0.450720   -3.251820   -2.297960    2  25  22  23
26  C   25   -0.045260   -3.987300   -1.187910    2  10  24  76
27  C   26    3.731190    2.329900    0.729420    2  27  28  41
28  C   27    3.729840    2.333600   -0.732180    2  31  26  29
29  C   28    4.056090    1.164670    1.408480    2  26  17  40
30  C   29    4.053370    1.171680   -1.417270    2  15  27  30
31  C   30    3.214000    0.733780   -2.491470    2  20  29  33
32  C   31    2.634510    3.131910   -1.179430    2  42  27  32
33  C   32    1.806930    2.726980   -2.245720    2  33  31  49
34  C   33    2.094510    1.461480   -2.903290    2  30  32  36
35  C   34   -0.179170   -1.390090   -3.829310    2  35  23  73
36  C   35    1.032710   -0.720130   -3.602450    2  21  34  36
37  C   36    1.031250    0.731340   -3.599120    2  33  35  37
38  C   37   -0.181910    1.400310   -3.822660    2  48  36  74
39  C   38    2.098790    1.446460    2.897830    2  40  39  51
40  C   39    1.810140    2.715230    2.247260    2  38  41  45
41  C   40    3.218300    0.721170    2.481610    2   2  38  28
42  C   41    2.636330    3.125850    1.182080    2  39  42  26
43  C   42    2.069190    3.767780    0.003380    2  41  31  43
44  C   43    0.768120    4.178270    0.005400    2  47  42  44
45  C   44   -0.052270    3.977500    1.178870    2  45  43  60
46  C   45    0.446960    3.242930    2.288090    2  39  44  46
47  C   46   -0.500150    2.606490    3.097210    2  62  45  50
48  C   47   -0.053870    3.983540   -1.167960    2  49  43  70
49  C   48   -0.503960    2.622720   -3.093210    2  68  37  49
50  C   49    0.443940    3.254930   -2.281840    2  32  47  48
51  C   50   -0.177040    1.380220    3.819470    2  51  53  46
52  C   51    1.036170    0.712720    3.591120    2  52  50  38
53  C   52    1.037830   -0.738680    3.587760    2   1  51  55
54  C   53   -1.395560    0.679470    4.039280    2  50  54  56
55  C   54   -1.394020   -0.712770    4.035910    2  53  55  57
56  C   55   -0.173840   -1.409820    3.812890    2  54  52   7
57  C   56   -2.458750    1.402550    3.365200    2  53  59  62
58  C   57   -2.455450   -1.434540    3.357750    2  14  54  58
59  C   58   -3.452030   -0.743680    2.703750    2  59  57  80
60  C   59   -3.453900    0.713000    2.707740    2  56  58  65
61  C   60   -1.383000    3.795320    0.735530    2  44  61  70
62  C   61   -2.302680    3.014730    1.464920    2  60  62  64
63  C   62   -1.878950    2.571540    2.742700    2  61  46  56
64  C   63   -3.318570    2.252240   -0.731660    2  64  66  69
65  C   64   -3.317680    2.248340    0.737070    2  65  61  63
66  C   65   -3.908570    1.163250    1.404830    2  59  64  79
67  C   66   -3.910520    1.170950   -1.404940    2  63  82  71
68  C   67   -2.462930    1.420750   -3.365340    2  71  68  74
69  C   68   -1.882200    2.586080   -2.737010    2  67  48  69
70  C   69   -2.304410    3.022560   -1.456330    2  70  68  63
71  C   70   -1.383960    3.799210   -0.723800    2  47  69  60
72  C   71   -3.457330    0.727640   -2.710500    2  75  67  66
73  C   72   -2.459760   -1.417030   -3.372290    2  73  75  78
74  C   73   -1.399180   -0.691590   -4.047740    2  34  72  74
75  C   74   -1.400670    0.700780   -4.044430    2  37  73  67
76  C   75   -3.455410   -0.729260   -2.713980    2  72  71  83
77  C   76   -1.375690   -3.807810   -0.743070    2  12  25  77
78  C   77   -2.297680   -3.029110   -1.471830    2  78  76  84
79  C   78   -1.876750   -2.584940   -2.750220    2  23  77  72
80  C   79   -4.326210   -0.010810    0.683250    2  80  82  65
81  C   80   -3.905370   -1.187770    1.398480    2  81  79  58
82  C   81   -3.312090   -2.268220    0.725360    2  13  80  84
83  C   82   -4.327240   -0.007150   -0.689270    2  79  83  66
84  C   83   -3.907100   -1.180410   -1.410540    2  82  84  75
85  C   84   -3.313140   -2.264380   -0.743170    2  83  81  77