DEU
  CCTOOLS-0116261006

 67 74  0  0  1  0  0  0  0  0999 V2000
    5.3760    0.6150    2.9700 C   0  0  0  0  0
    2.7020    1.8390   -4.8530 C   0  0  0  0  0
   -2.3670    3.6410    2.6750 C   0  0  0  0  0
    1.0410   -4.0430   -2.5810 C   0  0  0  0  0
   -3.9810    1.7490    0.6580 C   0  0  0  0  0
   -4.1380    2.5880   -0.6120 C   0  0  0  0  0
   -5.5980    2.6820   -0.9740 C   0  0  0  0  0
   -6.4280    2.1350   -0.2870 O   0  0  0  0  0
   -1.3830   -3.9860   -0.5420 C   0  0  0  0  0
   -0.7710   -4.7270    0.6490 C   0  0  0  0  0
   -1.6470   -5.8960    1.0180 C   0  0  0  0  0
   -2.6580   -6.1140    0.3930 O   0  0  0  0  0
   -2.5220    1.6550    1.0210 C   0  0  0  0  0
   -1.8340    2.4570    1.9090 C   0  0  0  0  0
   -0.4890    1.9160    1.9450 C   0  0  0  0  0
   -0.3720    1.2590    0.7860 N   0  3  0  0  0
   -1.5460    0.6880    0.5060 C   0  0  0  0  0
    0.4760    1.7630    2.9760 C   0  0  0  0  0
    1.7140    1.1460    2.7630 C   0  0  0  0  0
    2.8650    0.8870    3.5010 C   0  0  0  0  0
    3.9300    0.8370    2.6100 C   0  0  0  0  0
    3.4230    1.0290    1.3180 C   0  0  0  0  0
    2.0930    0.7600    1.4950 N   0  0  0  0  0
    3.8110    1.6000    0.1080 C   0  0  0  0  0
    3.1690    1.7330   -1.1260 C   0  0  0  0  0
    3.4760    2.3360   -2.4330 C   0  0  0  0  0
    2.7570    1.6150   -3.3640 C   0  0  0  0  0
    2.0650    0.5950   -2.6000 C   0  0  0  0  0
    2.0120    1.1070   -1.3670 N   0  3  0  0  0
    1.7240   -0.7620   -2.8420 C   0  0  0  0  0
    1.0630   -1.5510   -1.8920 C   0  0  0  0  0
    0.5470   -2.8400   -1.8180 C   0  0  0  0  0
   -0.5060   -2.8180   -0.9110 C   0  0  0  0  0
   -0.6100   -1.5160   -0.4020 C   0  0  0  0  0
    0.6160   -0.9960   -0.7110 N   0  0  0  0  0
   -1.5940   -0.6450    0.0640 C   0  0  0  0  0
    1.0800    0.5530    0.0420 CO  0  1  0  0  0
   -1.3050   -6.6940    2.0420 O   0  0  0  0  0
   -5.9770    3.3750   -2.0600 O   0  0  0  0  0
    5.4680    0.4980    4.0500 H   0  0  0  0  0
    5.7400   -0.2850    2.4750 H   0  0  0  0  0
    5.9670    1.4730    2.6470 H   0  0  0  0  0
    3.3350    2.6860   -5.1170 H   0  0  0  0  0
    3.0570    0.9470   -5.3690 H   0  0  0  0  0
    1.6750    2.0470   -5.1520 H   0  0  0  0  0
   -3.4180    3.7910    2.4270 H   0  0  0  0  0
   -2.2690    3.4550    3.7440 H   0  0  0  0  0
   -1.8000    4.5320    2.4070 H   0  0  0  0  0
    1.8120   -4.5490   -2.0010 H   0  0  0  0  0
    0.2110   -4.7260   -2.7570 H   0  0  0  0  0
    1.4560   -3.7210   -3.5360 H   0  0  0  0  0
   -4.5290    2.2200    1.4750 H   0  0  0  0  0
   -4.3780    0.7490    0.4840 H   0  0  0  0  0
   -3.7420    3.5890   -0.4370 H   0  0  0  0  0
   -3.5910    2.1180   -1.4280 H   0  0  0  0  0
   -1.4600   -4.6650   -1.3910 H   0  0  0  0  0
   -2.3760   -3.6250   -0.2740 H   0  0  0  0  0
    0.2220   -5.0880    0.3810 H   0  0  0  0  0
   -0.6940   -4.0480    1.4980 H   0  0  0  0  0
    0.2460    2.1390    3.9620 H   0  0  0  0  0
    2.9210    0.7510    4.5710 H   0  0  0  0  0
    4.8040    2.0240    0.1280 H   0  0  0  0  0
    4.1310    3.1730   -2.6240 H   0  0  0  0  0
    1.9840   -1.2020   -3.7930 H   0  0  0  0  0
   -2.5870   -1.0710    0.0790 H   0  0  0  0  0
   -1.8990   -7.4310    2.2410 H   0  0  0  0  0
   -6.9240    3.4070   -2.2520 H   0  0  0  0  0
  1 21  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2 27  1  0  0  0
  2 43  1  0  0  0
  2 44  1  0  0  0
  2 45  1  0  0  0
  3 14  1  0  0  0
  3 46  1  0  0  0
  3 47  1  0  0  0
  3 48  1  0  0  0
  4 32  1  0  0  0
  4 49  1  0  0  0
  4 50  1  0  0  0
  4 51  1  0  0  0
  5  6  1  0  0  0
  5 13  1  0  0  0
  5 52  1  0  0  0
  5 53  1  0  0  0
  6  7  1  0  0  0
  6 54  1  0  0  0
  6 55  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
  9 56  1  0  0  0
  9 57  1  0  0  0
 10 11  1  0  0  0
 10 58  1  0  0  0
 10 59  1  0  0  0
 11 12  2  0  0  0
 11 38  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 18  1  0  0  0
 16 17  1  0  0  0
 16 37  1  0  0  0
 17 36  2  0  0  0
 18 19  2  0  0  0
 18 60  1  0  0  0
 19 20  1  0  0  0
 19 23  1  0  0  0
 20 21  2  0  0  0
 20 61  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 24  2  0  0  0
 23 37  1  0  0  0
 24 25  1  0  0  0
 24 62  1  0  0  0
 25 26  1  0  0  0
 25 29  2  0  0  0
 26 27  2  0  0  0
 26 63  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 30  2  0  0  0
 29 37  1  0  0  0
 30 31  1  0  0  0
 30 64  1  0  0  0
 31 32  2  0  0  0
 31 35  1  0  0  0
 32 33  1  0  0  0
 33 34  2  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 35 37  1  0  0  0
 36 65  1  0  0  0
 38 66  1  0  0  0
 39 67  1  0  0  0
M  CHG  1  16   1
M  CHG  1  29   1
M  CHG  1  37   3
M  END
$$$$
