34K
  CCTOOLS-0410261002

 41 43  0  0  0  0  0  0  0  0999 V2000
    3.1490    0.8640    0.0150 C   0  0  0  0  0
    4.4840   -1.1250    0.1790 C   0  0  0  0  0
    5.5410    1.0050   -0.1470 C   0  0  0  0  0
    4.3070    1.6230   -0.1490 C   0  0  0  0  0
    1.6760    2.8510   -0.1470 C   0  0  0  0  0
   -5.1380    2.1610    0.3050 C   0  0  0  0  0
   -4.2770   -1.2500   -2.6870 C   0  0  0  0  0
   -4.5100   -2.6040   -2.5320 C   0  0  0  0  0
   -4.6260   -3.1450   -1.2660 C   0  0  0  0  0
   -4.5080   -2.3320   -0.1530 C   0  0  0  0  0
   -4.6320   -2.9110    1.2030 N   0  3  0  0  0
   -4.7400   -4.1170    1.3430 O   0  0  0  0  0
   -4.6270   -2.1830    2.1790 O   0  5  0  0  0
   -4.2750   -0.9790   -0.3080 C   0  0  0  0  0
   -4.1470   -0.0930    0.9040 C   0  0  0  0  0
   -3.9920    1.3400    0.4650 C   0  0  0  0  0
   -2.8040    1.8270    0.2310 N   0  0  0  0  0
   -1.6840    0.9870    0.2700 N   0  0  0  0  0
   -0.4120    1.5210    0.1340 C   0  0  0  0  0
    0.6930    0.8410    0.1540 N   0  0  0  0  0
    1.8200    1.5210    0.0080 C   0  0  0  0  0
    3.2460   -0.5170    0.1800 C   0  0  0  0  0
    5.6300   -0.3660    0.0160 C   0  0  0  0  0
   -0.0440    3.2280   -0.0900 S   0  0  0  0  0
   -4.9950    3.4700    0.0120 O   0  0  0  0  0
   -6.2500    1.6840    0.4320 O   0  0  0  0  0
   -4.1600   -0.4380   -1.5750 C   0  0  0  0  0
    7.3250   -1.2060    0.0180 BR  0  0  0  0  0
    4.5600   -2.1950    0.3070 H   0  0  0  0  0
    6.4380    1.5930   -0.2740 H   0  0  0  0  0
    4.2380    2.6930   -0.2770 H   0  0  0  0  0
    2.4770    3.5630   -0.2790 H   0  0  0  0  0
   -4.1820   -0.8280   -3.6770 H   0  0  0  0  0
   -4.6020   -3.2390   -3.4010 H   0  0  0  0  0
   -4.8090   -4.2020   -1.1450 H   0  0  0  0  0
   -5.0400   -0.1890    1.5210 H   0  0  0  0  0
   -3.2720   -0.3920    1.4820 H   0  0  0  0  0
   -1.7980    0.0310    0.3920 H   0  0  0  0  0
    2.3520   -1.1100    0.3070 H   0  0  0  0  0
   -5.8320    3.9470   -0.0780 H   0  0  0  0  0
   -3.9730    0.6190   -1.6960 H   0  0  0  0  0
  1 22  2  0  0  0
  2 29  1  0  0  0
  3 23  1  0  0  0
  3 30  1  0  0  0
  4  3  2  0  0  0
  4  1  1  0  0  0
  4 31  1  0  0  0
  5 32  1  0  0  0
  6 25  1  0  0  0
  7 27  2  0  0  0
  7 33  1  0  0  0
  8  7  1  0  0  0
  8 34  1  0  0  0
  9  8  2  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
 10 14  2  0  0  0
 11 12  2  0  0  0
 11 10  1  0  0  0
 13 11  1  0  0  0
 14 27  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 36  1  0  0  0
 15 37  1  0  0  0
 16  6  1  0  0  0
 16 17  2  0  0  0
 18 17  1  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 21  1  1  0  0  0
 21  5  2  0  0  0
 22  2  1  0  0  0
 22 39  1  0  0  0
 23  2  2  0  0  0
 23 28  1  0  0  0
 24  5  1  0  0  0
 25 40  1  0  0  0
 26  6  2  0  0  0
 27 41  1  0  0  0
M  CHG  1  11   1
M  CHG  1  13  -1
M  END
$$$$
