SQR
  CCTOOLS-0410261002

 67 69  0  0  1  0  0  0  0  0999 V2000
    2.4830    0.3330    0.0130 C   0  0  0  0  0
    0.1600    0.8230   -0.3160 C   0  0  0  0  0
   -2.7210    0.8500   -0.4650 C   0  0  0  0  0
   -4.8540    0.0460    0.2090 C   0  0  0  0  0
   -5.3800   -2.2440   -0.2660 C   0  0  0  0  0
    5.1470    1.0020    0.8980 C   0  0  0  0  0
    4.8610   -0.3740    0.2870 C   0  0  0  0  0
    3.7030   -0.2480   -0.7070 C   0  0  0  0  0
    3.8720    1.5340    1.5560 C   0  0  0  0  0
    4.1330    2.9330    2.1170 C   0  0  0  0  0
   -0.7090   -0.4360   -0.2500 C   0  0  0  0  0
   -0.0260   -1.4810    0.6350 C   0  0  0  0  0
   -4.4970   -1.1840   -0.3240 C   0  0  0  0  0
   -6.6200   -2.0810    0.3240 C   0  0  0  0  0
   -6.9820   -0.8550    0.8510 C   0  0  0  0  0
   -6.0990    0.2070    0.8000 C   0  0  0  0  0
   -1.9340    2.1610   -0.5390 C   0  0  0  0  0
   -3.6290    3.8860   -0.8350 C   0  0  0  0  0
   -4.3750    4.8740   -1.6930 C   0  0  0  0  0
   -0.5570    1.8860   -1.1530 C   0  0  0  0  0
   -7.5650   -3.2190    0.3850 N   0  3  0  0  0
   -2.6590    3.1210   -1.3750 N   0  0  0  0  0
    5.5660    1.9030   -0.1290 O   0  0  0  0  0
    6.0260   -0.8460   -0.3940 O   0  0  0  0  0
    5.2120   -2.9870   -1.2640 O   0  0  0  0  0
    7.5050   -2.6220   -0.8590 O   0  0  0  0  0
    5.8350   -2.7400    0.9960 O   0  0  0  0  0
    3.3790   -1.5380   -1.2300 O   0  0  0  0  0
    2.9810    3.3830    2.8320 O   0  0  0  0  0
    2.8260    1.5970    0.5850 O   0  0  0  0  0
    1.4160    0.5060   -0.9200 O   0  0  0  0  0
   -0.7750   -2.6970    0.5990 O   0  0  0  0  0
   -1.9840   -0.1040    0.3020 O   0  0  0  0  0
   -3.9850    1.0890    0.1580 O   0  0  0  0  0
   -7.2490   -4.2980   -0.0840 O   0  0  0  0  0
   -8.6570   -3.0760    0.9040 O   0  5  0  0  0
   -3.9000    3.7790    0.3430 O   0  0  0  0  0
    0.2130    3.0900   -1.1600 O   0  0  0  0  0
    6.2200   -2.3540   -0.3160 S   0  0  0  0  0
    2.1690   -0.3490    0.8030 H   0  0  0  0  0
    0.3270    1.2050    0.6920 H   0  0  0  0  0
   -2.8800    0.4630   -1.4710 H   0  0  0  0  0
   -5.1000   -3.2030   -0.6770 H   0  0  0  0  0
    5.9350    0.9110    1.6460 H   0  0  0  0  0
    4.5900   -1.0750    1.0760 H   0  0  0  0  0
    3.9930    0.4140   -1.5230 H   0  0  0  0  0
    3.5760    0.8670    2.3660 H   0  0  0  0  0
    4.9890    2.9010    2.7910 H   0  0  0  0  0
    4.3420    3.6200    1.2960 H   0  0  0  0  0
   -0.8410   -0.8390   -1.2530 H   0  0  0  0  0
    0.9840   -1.6650    0.2670 H   0  0  0  0  0
    0.0220   -1.1140    1.6600 H   0  0  0  0  0
   -3.5280   -1.3120   -0.7850 H   0  0  0  0  0
   -7.9510   -0.7300    1.3110 H   0  0  0  0  0
   -6.3780    1.1620    1.2200 H   0  0  0  0  0
   -1.8100    2.5690    0.4630 H   0  0  0  0  0
   -5.2500    4.3910   -2.1270 H   0  0  0  0  0
   -4.6920    5.7200   -1.0830 H   0  0  0  0  0
   -3.7220    5.2270   -2.4920 H   0  0  0  0  0
   -0.6790    1.5240   -2.1740 H   0  0  0  0  0
   -2.4420    3.2070   -2.3160 H   0  0  0  0  0
    5.7630    2.7950    0.1870 H   0  0  0  0  0
    2.6520   -1.5330   -1.8670 H   0  0  0  0  0
    3.0750    4.2650    3.2160 H   0  0  0  0  0
   -0.3990   -3.4070    1.1390 H   0  0  0  0  0
   -0.1840    3.8070   -1.6730 H   0  0  0  0  0
    5.2500   -3.9530   -1.2910 H   0  0  0  0  0
  1 31  1  0  0  0
  1 30  1  0  0  0
  1 40  1  0  0  0
  2 31  1  0  0  0
  2 20  1  0  0  0
  2 41  1  0  0  0
  3 17  1  0  0  0
  3 42  1  0  0  0
  4 16  1  0  0  0
  4 34  1  0  0  0
  5 14  2  0  0  0
  5 13  1  0  0  0
  5 43  1  0  0  0
  6 23  1  0  0  0
  6 44  1  0  0  0
  7 24  1  0  0  0
  7  8  1  0  0  0
  7  6  1  0  0  0
  7 45  1  0  0  0
  8  1  1  0  0  0
  8 46  1  0  0  0
  9  6  1  0  0  0
  9 30  1  0  0  0
  9 10  1  0  0  0
  9 47  1  0  0  0
 10 48  1  0  0  0
 10 49  1  0  0  0
 11  2  1  0  0  0
 11 50  1  0  0  0
 12 11  1  0  0  0
 12 51  1  0  0  0
 12 52  1  0  0  0
 13  4  2  0  0  0
 13 53  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 54  1  0  0  0
 16 55  1  0  0  0
 17 20  1  0  0  0
 17 22  1  0  0  0
 17 56  1  0  0  0
 18 19  1  0  0  0
 19 57  1  0  0  0
 19 58  1  0  0  0
 19 59  1  0  0  0
 20 38  1  0  0  0
 20 60  1  0  0  0
 21 35  2  0  0  0
 21 14  1  0  0  0
 22 18  1  0  0  0
 22 61  1  0  0  0
 23 62  1  0  0  0
 25 67  1  0  0  0
 26 39  2  0  0  0
 27 39  2  0  0  0
 28  8  1  0  0  0
 28 63  1  0  0  0
 29 10  1  0  0  0
 29 64  1  0  0  0
 32 12  1  0  0  0
 32 65  1  0  0  0
 33 11  1  0  0  0
 33  3  1  0  0  0
 34  3  1  0  0  0
 36 21  1  0  0  0
 37 18  2  0  0  0
 38 66  1  0  0  0
 39 25  1  0  0  0
 39 24  1  0  0  0
M  CHG  1  21   1
M  CHG  1  36  -1
M  END
$$$$
