TJL0553
 OpenBabel09292510192D

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  540.6400  138.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  528.5500  145.0300    0.0000 C   0  0  0  0  0  2  0  0  0  0  0  0
  379.4000  159.6300    0.0000 C   0  0  0  0  0  2  0  0  0  0  0  0
  403.9200  159.6300    0.0000 C   0  0  0  0  0  2  0  0  0  0  0  0
  453.8100  159.6300    0.0000 C   0  0  0  0  0  2  0  0  0  0  0  0
  478.6500  159.6300    0.0000 C   0  0  0  0  0  2  0  0  0  0  0  0
  503.6000  159.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  528.5500  159.6300    0.0000 C   0  0  0  0  0  2  0  0  0  0  0  0
  366.5500  166.8200    0.0000 C   0  0  0  0  0  2  0  0  0  0  0  0
  416.3400  166.8200    0.0000 C   0  0  0  0  0  2  0  0  0  0  0  0
  441.2900  166.8200    0.0000 C   0  0  0  0  0  2  0  0  0  0  0  0
  490.7400  166.8200    0.0000 C   0  0  0  0  0  2  0  0  0  0  0  0
  540.1000  123.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  502.8400  144.9200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  353.9100  159.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  428.5400  159.6300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  515.3700  169.1100    0.0000 N   0  0  0  0  0  2  0  0  0  0  0  0
  390.9500  166.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  465.4700  166.4900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  575.1900  139.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  587.6600  146.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  600.1300  139.7600    0.0000 C   0  0  0  0  0  3  0  0  0  0  0  0
  600.1300  125.3600    0.0000 C   0  0  0  0  0  3  0  0  0  0  0  0
  587.6600  118.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  575.1900  125.3600    0.0000 C   0  0  0  0  0  3  0  0  0  0  0  0
  587.6600  161.3600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  587.6600  103.7600    0.0000 C   0  0  0  0  0  2  0  0  0  0  0  0
  600.1300   96.5600    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  613.5000  164.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  601.0300  171.2000    0.0000 C   0  0  2  0  0  3  0  0  0  0  0  0
  601.0300  185.6000    0.0000 C   0  0  1  0  0  3  0  0  0  0  0  0
  613.5000  192.8000    0.0000 C   0  0  2  0  0  3  0  0  0  0  0  0
  625.9700  185.6000    0.0000 C   0  0  1  0  0  3  0  0  0  0  0  0
  625.9700  171.2000    0.0000 C   0  0  1  0  0  3  0  0  0  0  0  0
  638.4400  164.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  613.5000  207.2000    0.0000 O   0  0  0  0  0  1  0  0  0  0  0  0
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  612.6000  103.7600    0.0000 C   0  0  0  0  0  3  0  0  0  0  0  0
  625.0700   96.5600    0.0000 C   0  0  0  0  0  3  0  0  0  0  0  0
  625.0700   82.1600    0.0000 C   0  0  0  0  0  3  0  0  0  0  0  0
  612.6000   74.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  600.1300   82.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  587.6600   60.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  587.6600   74.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  575.1900   53.3600    0.0000 N   0  0  0  0  0  1  0  0  0  0  0  0
  575.1900   82.1600    0.0000 O   0  0  0  0  0  1  0  0  0  0  0  0
  625.0700   53.3600    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  2  0  0  0  0
  1 21  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  6 12  1  0  0  0  0
  6 19  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  2  0  0  0  0
  7 17  1  0  0  0  0
  8 17  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 16  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 28  1  0  0  0  0
 26 20  1  0  0  0  0
 28 29  1  0  0  0  0
 29 44  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 27  1  1  0  0  0
 32 33  1  0  0  0  0
 32 38  1  6  0  0  0
 33 34  1  0  0  0  0
 33 37  1  1  0  0  0
 34 35  1  0  0  0  0
 34 39  1  6  0  0  0
 35 30  1  0  0  0  0
 35 36  1  1  0  0  0
 36 40  1  0  0  0  0
 36 41  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 48 29  1  0  0  0  0
 49 50  1  0  0  0  0
 49 55  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 52 48  2  0  0  0  0
 52 54  1  0  0  0  0
M  CHG  1  29   1
M  END
>  <Formula>
C36IN4O14+

$$$$
