/test.data/smiles/fullerenes-ccd1/c86cc1/No.16-Cs.test

 1 86
 2  C    1   -0.692350   -4.124340   -1.553410    2   2   3  15
 3  C    2   -1.419290   -4.277000   -0.305180    2   1   4   6
 4  C    3    0.698460   -4.125320   -1.549240    2  14   1  47
 5  C    4   -0.732860   -4.367610    0.885820    2   2  10  48
 6  C    5   -3.900760   -1.626630    0.486290    2   7  23  85
 7  C    6   -2.603100   -3.450990   -0.378680    2   2   7  22
 8  C    7   -3.064340   -2.721730    0.747350    2   8   5   6
 9  C    8   -2.277120   -2.724940    1.977280    2  10   7   9
10  C    9   -2.275060   -1.530560    2.826860    2  84   8  11
11  C   10   -1.182090   -3.604680    2.039460    2   4   8  54
12  C   11   -1.175150   -1.317610    3.658290    2   9  53  65
13  C   12    0.735180   -2.215680   -3.119200    2  13  14  26
14  C   13   -0.717900   -2.214690   -3.123700    2  17  12  15
15  C   14    1.401930   -3.183600   -2.349130    2  12   3  33
16  C   15   -1.390130   -3.181880   -2.357690    2   1  13  22
17  C   16   -2.759870   -0.715050   -2.876400    2  24  17  19
18  C   17   -1.451900   -0.994040   -3.470730    2  16  13  18
19  C   18   -0.712900    0.073870   -3.975160    2  21  17  25
20  C   19   -3.203730    0.617790   -2.816440    2  16  20  81
21  C   20   -2.339950    1.700690   -3.190550    2  19  21  71
22  C   21   -1.136190    1.433800   -3.786970    2  20  18  31
23  C   22   -2.634290   -2.855910   -1.668460    2   6  15  24
24  C   23   -4.112330   -1.156850   -0.837630    2   5  24  80
25  C   24   -3.309630   -1.649550   -1.898990    2  23  16  22
26  C   25    0.737790    0.072890   -3.970670    2  26  28  18
27  C   26    1.472540   -0.995960   -3.461670    2  12  25  27
28  C   27    2.777260   -0.718660   -2.859300    2  30  26  32
29  C   28    1.161600    1.432340   -3.780070    2  25  29  31
30  C   29    2.362100    1.697650   -3.176300    2  28  30  41
31  C   30    3.222340    0.613590   -2.796850    2  29  27  34
32  C   31    0.012300    2.243610   -3.472890    2  43  21  28
33  C   32    3.320220   -1.653680   -1.878620    2  33  36  27
34  C   33    2.642350   -2.859260   -1.652260    2  14  32  46
35  C   34    4.051410    1.102930   -1.709410    2  35  37  30
36  C   35    4.481910    0.233910   -0.730680    2  38  34  36
37  C   36    4.117470   -1.162100   -0.812430    2  32  35  44
38  C   37    3.564410    2.427510   -1.342710    2  34  40  41
39  C   38    4.430660    0.626370    0.666610    2  55  35  39
40  C   39    4.009820    1.901060    1.015040    2  40  38  61
41  C   40    3.555340    2.821920   -0.022800    2  37  39  78
42  C   41    2.441650    2.747710   -2.184040    2  29  37  42
43  C   42    1.276560    3.361950   -1.681530    2  77  41  43
44  C   43    0.009590    3.118760   -2.372370    2  72  31  42
45  C   44    3.897710   -1.631590    0.510280    2  45  55  36
46  C   45    3.058510   -2.725710    0.766140    2  46  44  50
47  C   46    2.603100   -3.454420   -0.362790    2  47  45  33
48  C   47    1.417950   -4.279010   -0.296690    2   3  46  48
49  C   48    0.724270   -4.368550    0.890180    2   4  47  51
50  C   49    2.258220   -1.533420    2.840990    2  52  50  57
51  C   50    2.263980   -2.727870    1.991220    2  49  45  51
52  C   51    1.167500   -3.606230    2.046610    2  54  48  50
53  C   52    1.153550   -1.319060    3.665660    2  53  49  60
54  C   53   -0.011120   -2.151200    3.596370    2  11  52  54
55  C   54   -0.009400   -3.275720    2.802550    2  10  51  53
56  C   55    3.983580   -0.498750    1.424380    2  44  38  57
57  C   56    2.687900    0.973260    2.895490    2  61  57  59
58  C   57    3.094230   -0.368230    2.498850    2  56  49  55
59  C   58    0.702620    2.360070    3.474390    2  59  63  69
60  C   59    1.432410    1.158650    3.624750    2  56  58  60
61  C   60    0.697410    0.018390    3.998380    2  65  52  59
62  C   61    3.179190    2.073250    2.160160    2  39  56  67
63  C   62   -1.150140    3.374130    2.522250    2  63  66  68
64  C   63   -0.719580    2.361010    3.470100    2  58  62  64
65  C   64   -1.451290    1.160300    3.615870    2  63  65  83
66  C   65   -0.719650    0.019260    3.993860    2  11  60  64
67  C   66   -2.338530    3.229450    1.870970    2  62  86  74
68  C   67    2.332150    3.226410    1.885160    2  69  61  78
69  C   68   -0.002630    3.870430    1.813590    2  62  69  76
70  C   69    1.139960    3.372820    2.529160    2  58  67  68
71  C   70   -3.552340    2.432240   -1.364300    2  71  73  81
72  C   71   -2.424130    2.750940   -2.198820    2  20  70  72
73  C   72   -1.261260    3.363630   -1.689240    2  75  43  71
74  C   73   -3.550630    2.826630   -0.044340    2  70  74  82
75  C   74   -2.425610    3.560050    0.469690    2  73  75  66
76  C   75   -1.263060    3.790350   -0.296590    2  74  72  76
77  C   76    0.001710    3.974020    0.408510    2  68  75  77
78  C   77    1.270490    3.788620   -0.288860    2  78  42  76
79  C   78    2.428100    3.556730    0.484440    2  40  77  67
80  C   79   -4.432260    0.631890    0.639580    2  82  80  85
81  C   80   -4.475830    0.239590   -0.757920    2  81  23  79
82  C   81   -4.038670    1.108130   -1.733880    2  19  80  70
83  C   82   -4.012210    1.906090    0.990710    2  73  79  86
84  C   83   -2.702490    0.976520    2.878890    2  86  84  64
85  C   84   -3.107750   -0.364420    2.479650    2  85   9  83
86  C   85   -3.990880   -0.493780    1.399870    2   5  84  79
87  C   86   -3.188270    2.077190    2.140760    2  66  83  82