3XG
  CCTOOLS-0919241028

 54 57  0  0  0  0  0  0  0  0999 V2000
    4.5040   -0.4600   -0.7600 C   0  0  0  0  0
    5.8130   -0.3490   -1.1540 C   0  0  0  0  0
    6.4370    0.8900   -1.1720 C   0  0  0  0  0
    1.9880    2.0490    0.3870 C   0  0  0  0  0
    0.6600    2.2710    0.8360 C   0  0  0  0  0
   -1.5520    1.4220    1.4030 C   0  0  0  0  0
   -3.8950    1.9030    0.6810 C   0  0  0  0  0
    5.7470    2.0170   -0.7940 C   0  0  0  0  0
    4.4080    1.9240   -0.3880 C   0  0  0  0  0
    3.7770    0.6850   -0.3740 C   0  0  0  0  0
   -2.4580    1.6930    0.2000 C   0  0  0  0  0
    0.2630   -0.0330    0.6290 C   0  0  0  0  0
    2.3800    0.7650    0.0750 C   0  0  0  0  0
   -1.6740   -4.0590    0.6520 O   0  0  0  0  0
   -0.5210   -4.0440    0.2890 C   0  0  0  0  0
    0.0850   -5.1860   -0.0710 O   0  0  0  0  0
   -0.7050   -6.4020    0.0010 C   0  0  0  0  0
    0.1480   -7.5920   -0.4440 C   0  0  0  0  0
    0.2360   -2.7420    0.2400 C   0  0  0  0  0
   -0.8460   -1.3950    0.7810 S   0  0  0  0  0
    1.4840   -0.2480    0.2110 N   0  0  0  0  0
   -0.1760    1.2200    0.9430 N   0  0  0  0  0
    0.2820    3.3950    1.1210 O   0  0  0  0  0
    3.3030    3.1840    0.1380 S   0  0  0  0  0
   -4.7650    2.1640   -0.4740 N   0  0  0  0  0
   -6.1070    2.6060   -0.0370 C   0  0  0  0  0
   -7.1200    2.0470   -1.0540 C   0  0  0  0  0
   -6.2730    1.2410   -2.0650 C   0  0  0  0  0
   -4.9840    0.9270   -1.2650 C   0  0  0  0  0
    4.0270   -1.4290   -0.7490 H   0  0  0  0  0
    6.3610   -1.2310   -1.4520 H   0  0  0  0  0
    7.4680    0.9700   -1.4830 H   0  0  0  0  0
   -1.5870    2.2730    2.0830 H   0  0  0  0  0
   -1.8960    0.5270    1.9230 H   0  0  0  0  0
   -4.2390    1.0090    1.2010 H   0  0  0  0  0
   -3.9300    2.7540    1.3620 H   0  0  0  0  0
    6.2390    2.9780   -0.8060 H   0  0  0  0  0
   -2.1140    2.5880   -0.3190 H   0  0  0  0  0
   -2.4240    0.8420   -0.4800 H   0  0  0  0  0
   -1.0400   -6.5580    1.0260 H   0  0  0  0  0
   -1.5720   -6.3120   -0.6540 H   0  0  0  0  0
   -0.4450   -8.5050   -0.3900 H   0  0  0  0  0
    0.4820   -7.4360   -1.4700 H   0  0  0  0  0
    1.0150   -7.6820    0.2110 H   0  0  0  0  0
    1.1010   -2.8000    0.9000 H   0  0  0  0  0
    0.5690   -2.5530   -0.7800 H   0  0  0  0  0
   -6.3230    2.2140    0.9560 H   0  0  0  0  0
   -6.1540    3.6950   -0.0270 H   0  0  0  0  0
   -7.8350    1.3940   -0.5540 H   0  0  0  0  0
   -7.6380    2.8620   -1.5590 H   0  0  0  0  0
   -6.7840    0.3210   -2.3500 H   0  0  0  0  0
   -6.0470    1.8430   -2.9450 H   0  0  0  0  0
   -4.1460    0.7480   -1.9400 H   0  0  0  0  0
   -5.1380    0.0710   -0.6070 H   0  0  0  0  0
  1 30  1  0  0  0
  2  1  1  0  0  0
  2 31  1  0  0  0
  3  2  2  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 13  2  0  0  0
  5 22  1  0  0  0
  6 11  1  0  0  0
  6 33  1  0  0  0
  6 34  1  0  0  0
  7 25  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8  9  2  0  0  0
  8  3  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
 10 13  1  0  0  0
 10  1  2  0  0  0
 11  7  1  0  0  0
 11 38  1  0  0  0
 11 39  1  0  0  0
 12 20  1  0  0  0
 13 21  1  0  0  0
 15 16  1  0  0  0
 15 14  2  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 17 41  1  0  0  0
 18 42  1  0  0  0
 18 43  1  0  0  0
 18 44  1  0  0  0
 19 15  1  0  0  0
 19 45  1  0  0  0
 19 46  1  0  0  0
 20 19  1  0  0  0
 21 12  2  0  0  0
 22  6  1  0  0  0
 22 12  1  0  0  0
 23  5  2  0  0  0
 24  9  1  0  0  0
 24  4  1  0  0  0
 25 26  1  0  0  0
 25 29  1  0  0  0
 26 27  1  0  0  0
 26 47  1  0  0  0
 26 48  1  0  0  0
 27 28  1  0  0  0
 27 49  1  0  0  0
 27 50  1  0  0  0
 28 51  1  0  0  0
 28 52  1  0  0  0
 29 28  1  0  0  0
 29 53  1  0  0  0
 29 54  1  0  0  0
M  END
$$$$
