54 MOL oleic acid                                        0
   1   2  -9.3553   2.0128  -0.4785 C1 
   2   9  -9.7383   1.3193  -1.3945 O2 
   3   8 -10.1109   3.0189   0.0356 O3 
   4  13 -10.9399   3.0204  -0.4791 H4 
   5   1  -8.0258   1.8990   0.2349 C5 
   6  13  -8.2307   1.7827   1.3079 H6 
   7  13  -7.5126   2.8661   0.1409 H7 
   8   1  -7.1536   0.7571  -0.2912 C8 
   9  13  -6.9869   0.8972  -1.3665 H9 
  10  13  -7.7021  -0.1885  -0.1940 H10 
  11   1  -5.8086   0.6578   0.4377 C11 
  12  13  -5.9837   0.5218   1.5155 H12 
  13  13  -5.2630   1.6082   0.3368 H13 
  14   1  -4.9288  -0.4865  -0.0816 C14 
  15  13  -4.7572  -0.3517  -1.1596 H15 
  16  13  -5.4733  -1.4367   0.0225 H16 
  17   1  -3.5784  -0.5920   0.6366 C17 
  18  13  -3.7487  -0.7264   1.7153 H18 
  19  13  -3.0342   0.3587   0.5312 H19 
  20   1  -2.7017  -1.7368   0.1134 C20 
  21  13  -2.5373  -1.6133  -0.9659 H21 
  22  13  -3.2380  -2.6897   0.2323 H22 
  23   1  -1.3354  -1.8275   0.8205 C23 
  24  13  -1.5098  -1.9169   1.9039 H24 
  25  13  -0.7895  -0.8876   0.6757 H25 
  26   2  -0.5177  -3.0046   0.3577 C26 
  27  13  -0.9426  -3.9785   0.6083 H27 
  28   2   0.6287  -2.9913  -0.3341 C28 
  29  13   1.0753  -3.9553  -0.5853 H29 
  30   1   1.4199  -1.7965  -0.7977 C30 
  31  13   0.8576  -0.8675  -0.6451 H31 
  32  13   1.5872  -1.8784  -1.8829 H32 
  33   1   2.7901  -1.6827  -0.1017 C33 
  34  13   3.3429  -2.6251  -0.2293 H34 
  35  13   2.6326  -1.5669   0.9796 H35 
  36   1   3.6409  -0.5195  -0.6274 C36 
  37  13   3.0817   0.4212  -0.5109 H37 
  38  13   3.8015  -0.6449  -1.7087 H38 
  39   1   4.9975  -0.3928   0.0754 C39 
  40  13   5.5566  -1.3335  -0.0396 H40 
  41  13   4.8354  -0.2667   1.1563 H41 
  42   1   5.8514   0.7694  -0.4478 C42 
  43  13   5.2907   1.7098  -0.3364 H43 
  44  13   6.0171   0.6415  -1.5280 H44 
  45   1   7.2051   0.8989   0.2601 C45 
  46  13   7.7648  -0.0424   0.1507 H46 
  47  13   7.0393   1.0287   1.3402 H47 
  48   1   8.0616   2.0590  -0.2638 C48 
  49  13   7.5015   2.9990  -0.1561 H49 
  50  13   8.2280   1.9270  -1.3425 H50 
  51   1   9.4117   2.1837   0.4499 C51 
  52  13   9.9999   3.0188   0.0522 H52 
  53  13  10.0080   1.2703   0.3314 H53 
  54  13   9.2769   2.3527   1.5253 H54 
  53 MOL
   1   1   2            2
   2   1   3            1
   3   3   4            1
   4   5   6            1
   5   5   7            1
   6   1   5            1
   7   8   9            1
   8   8  10            1
   9   5   8            1
  10  11  12            1
  11  11  13            1
  12   8  11            1
  13  14  15            1
  14  14  16            1
  15  11  14            1
  16  17  18            1
  17  17  19            1
  18  14  17            1
  19  20  21            1
  20  20  22            1
  21  17  20            1
  22  23  24            1
  23  23  25            1
  24  20  23            1
  25  26  27            1
  26  23  26            1
  27  28  29            1
  28  26  28            2
  29  30  31            1
  30  30  32            1
  31  28  30            1
  32  33  34            1
  33  33  35            1
  34  30  33            1
  35  36  37            1
  36  36  38            1
  37  33  36            1
  38  39  40            1
  39  39  41            1
  40  36  39            1
  41  42  43            1
  42  42  44            1
  43  39  42            1
  44  45  46            1
  45  45  47            1
  46  42  45            1
  47  48  49            1
  48  48  50            1
  49  45  48            1
  50  51  52            1
  51  51  53            1
  52  51  54            1
  53  48  51            1
   0 MOL