1    50  Retinoic Acid
2     1  C     -0.640867    1.281437   -0.307535     2     2     6    43
3     2  C     -1.484311    2.535220   -0.498488     1     1     3     4     5
4     3  H     -2.210494    2.400381   -1.330202     5     2
5     4  H     -2.067392    2.764216    0.420894     5     2
6     5  H     -0.886195    3.436285   -0.750255     5     2
7     6  C      0.709549    1.308556   -0.176212     2     1     7    32
8     7  C      1.379871    2.631512   -0.001477     2     6     8     9
9     8  H      0.894681    3.353401    0.674964     5     7
10     9  C      2.514062    2.990305   -0.638090     2     7    10    11
11    10  H      2.975943    2.256765   -1.317593     5     9
12    11  C      3.192882    4.291985   -0.475728     2     9    12    16
13    12  C      2.489646    5.452306    0.219885     1    11    13    14    15
14    13  H      2.804896    5.529244    1.284137     5    12
15    14  H      2.703648    6.425387   -0.272332     5    12
16    15  H      1.384106    5.349594    0.202318     5    12
17    16  C      4.443786    4.440097   -0.990828     2    11    17    18
18    17  H      4.891498    3.576430   -1.513282     5    16
19    18  C      5.259000    5.653075   -0.877072     2    16    19    20
20    19  H      4.865227    6.506059   -0.305410     5    18
21    20  C      6.493860    5.737885   -1.428151     2    18    21    22
22    21  H      6.876307    4.846318   -1.955915     5    20
23    22  C      7.379254    6.916243   -1.340611     2    20    23    27
24    23  C      6.831410    8.262356   -0.882422     1    22    24    25    26
25    24  H      7.159510    8.498232    0.154202     5    23
26    25  H      7.162430    9.086775   -1.550371     5    23
27    26  H      5.722395    8.301914   -0.895620     5    23
28    27  C      8.676825    6.768451   -1.709060     2    22    28    29
29    28  H      9.019733    5.781063   -2.063481     5    27
30    29  C      9.734525    7.810044   -1.671731     3    27    30    31
31    30  O      9.533930    9.035181   -1.136487     6    29    50
32    31  O     10.858137    7.544226   -2.137447     7    29
33    32  C      1.508048    0.008778    0.068376     1     6    33    37    41
34    33  C      2.640700    0.216474    1.101152     1    32    34    35    36
35    34  H      3.157138   -0.740344    1.337822     5    33
36    35  H      3.426054    0.915437    0.741794     5    33
37    36  H      2.252796    0.623282    2.061718     5    33
38    37  C      2.135433   -0.491908   -1.253079     1    32    38    39    40
39    38  H      2.593487   -1.498876   -1.134638     5    37
40    39  H      1.389419   -0.563722   -2.073955     5    37
41    40  H      2.942201    0.178436   -1.617309     5    37
42    41  C      0.581261   -1.089225    0.643816     1    32    42    48    49
43    42  C     -0.666718   -1.272291   -0.219921     1    41    43    46    47
44    43  C     -1.487000    0.020063   -0.212503     1     1    42    44    45
45    44  H     -2.217351   -0.008033   -1.053071     5    43
46    45  H     -2.083262    0.072507    0.727566     5    43
47    46  H     -1.284753   -2.116027    0.164989     5    42
48    47  H     -0.382111   -1.541609   -1.261134     5    42
49    48  H      0.270761   -0.819517    1.679688     5    41
50    49  H      1.130762   -2.055300    0.720076     5    41
51    50  H     10.366510    9.530054   -1.216554    24    30
52