JCI
  CCTOOLS-0410261002

 48 51  0  0  1  0  0  0  0  0999 V2000
   -2.1080   -1.8040   -0.6430 C   0  0  0  0  0
    0.0040   -1.6130    0.5840 C   0  0  0  0  0
    1.4460   -1.3240    0.2570 C   0  0  0  0  0
    3.4470   -0.6230    0.2940 C   0  0  0  0  0
    5.2850   -0.2270    1.9320 C   0  0  0  0  0
    6.4600    0.3970    2.2980 C   0  0  0  0  0
    7.0650    1.2960    1.4380 C   0  0  0  0  0
   -0.9330   -0.8420   -0.3710 C   0  0  0  0  0
   -4.5790   -1.8190   -0.2840 C   0  0  0  0  0
   -4.9090    1.7370    1.4150 C   0  0  0  0  0
   -4.6330    0.4090    0.7590 C   0  0  0  0  0
   -3.4020   -1.1960   -0.1690 C   0  0  0  0  0
   -1.7820   -3.0750    0.1700 C   0  0  0  0  0
    4.7070    0.0500    0.6950 C   0  0  0  0  0
    6.4960    1.5750    0.2080 C   0  0  0  0  0
    5.3180    0.9600   -0.1650 C   0  0  0  0  0
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    2.2770   -0.6060    0.9710 N   0  0  0  0  0
    4.7110    1.2590   -1.4820 N   0  3  0  0  0
    3.2610   -1.3470   -0.7800 N   0  0  0  0  0
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    5.3050    1.9590   -2.2820 O   0  0  0  0  0
    3.6160    0.8060   -1.7640 O   0  5  0  0  0
    2.1190   -1.7560   -0.8140 O   0  0  0  0  0
   -5.8210   -0.7620    0.3830 S   0  0  0  0  0
   -0.2100   -1.3500    1.6200 H   0  0  0  0  0
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   -2.0860   -3.9660   -0.3790 H   0  0  0  0  0
    6.9720    2.2780   -0.4590 H   0  0  0  0  0
   -0.0190   -3.6160    1.1180 H   0  0  0  0  0
   -2.8930   -2.7290   -2.2650 H   0  0  0  0  0
   -6.5430    2.9700   -0.0850 C   0  0  0  0  0
   -4.1520    3.4690   -0.1320 C   0  0  0  0  0
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   -7.0170    3.7370    0.5280 H   0  0  0  0  0
   -6.5210    3.2980   -1.1240 H   0  0  0  0  0
   -7.1100    2.0420   -0.0090 H   0  0  0  0  0
   -2.4750    4.6580   -0.9820 H   0  0  0  0  0
  1 12  1  0  0  0
  1  8  1  0  0  0
  2 19  1  0  0  0
  2 28  1  0  0  0
  3  2  1  0  0  0
  3 26  1  0  0  0
  4 20  1  0  0  0
  5 14  2  0  0  0
  5 29  1  0  0  0
  6  5  1  0  0  0
  6 30  1  0  0  0
  7  6  2  0  0  0
  7 31  1  0  0  0
  8  2  1  0  0  0
  8 32  1  0  0  0
  8 33  1  0  0  0
  9 12  2  0  0  0
  9 34  1  0  0  0
 10 17  1  0  0  0
 10 35  1  0  0  0
 10 36  1  0  0  0
 11 10  1  0  0  0
 11 27  1  0  0  0
 12 18  1  0  0  0
 13  1  1  0  0  0
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 13 38  1  0  0  0
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 15  7  1  0  0  0
 15 39  1  0  0  0
 16 15  2  0  0  0
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 17 43  1  0  0  0
 18 11  2  0  0  0
 19 13  1  0  0  0
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 22  4  2  0  0  0
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 24 21  2  0  0  0
 25 21  1  0  0  0
 26 22  1  0  0  0
 27  9  1  0  0  0
 42 45  1  0  0  0
 42 46  1  0  0  0
 42 47  1  0  0  0
 43 44  3  0  0  0
 44 48  1  0  0  0
M  CHG  1  21   1
M  CHG  1  25  -1
M  END
$$$$
