ALB
  CCTOOLS-0807261402

126132  0  0  1  0  0  0  0  0999 V2000
   -4.0660   -4.9190   -1.6610 C   0  0  0  0  0
   -3.6640   -0.3660    2.2510 C   0  0  0  0  0
   -6.3940   -4.6650    1.4540 C   0  0  0  0  0
   -6.4940    1.7860    1.1950 C   0  0  0  0  0
   -5.1710   -1.3390   -1.9080 C   0  0  0  0  0
   -1.6350   -1.3990    1.2680 C   0  0  0  0  0
   -5.1780   -0.1240    2.1260 C   0  0  0  0  0
   -6.3310    2.8360    0.0950 C   0  0  0  0  0
   -1.4330   -2.7870    1.9070 C   0  0  0  0  0
   -5.9430   -0.5500    3.3950 C   0  0  0  0  0
   -5.9730    2.1360   -1.2320 C   0  0  0  0  0
   -2.5090   -3.8850    1.7510 C   0  0  0  0  0
   -7.2660   -1.3260    3.2000 C   0  0  0  0  0
   -7.0290    1.3080   -1.9660 C   0  0  0  0  0
   -2.6250   -4.6270    0.3970 C   0  0  0  0  0
   -7.2020   -2.8590    3.0250 C   0  0  0  0  0
   -7.3270   -0.1360   -1.5020 C   0  0  0  0  0
   -6.1360   -5.7360    2.5110 C   0  0  0  0  0
   -3.3190   -6.1080   -2.2580 C   0  0  0  0  0
   -4.2790   -1.3420   -3.1250 C   0  0  0  0  0
   -0.9790   -1.3360   -0.1200 C   0  0  0  0  0
    1.0840   -0.6390   -1.3750 C   0  0  0  0  0
    0.5920    0.2590   -2.5090 C   0  0  0  0  0
    2.4960   -0.2090   -0.9540 C   0  0  0  0  0
    4.9430   -0.6500   -1.1090 C   0  0  0  0  0
    5.2210   -1.3220    0.2350 C   0  0  0  0  0
    5.9930   -1.1110   -2.1730 C   0  0  0  0  0
    8.2830   -0.1800   -1.2610 C   0  0  0  0  0
    9.3640    0.7980   -1.7580 C   0  0  0  0  0
    8.5980    1.9650   -2.4210 C   0  0  0  0  0
    7.2710   -0.2950   -2.4180 C   0  0  0  0  0
    7.7760    3.4950   -0.4900 C   0  0  0  0  0
    9.4720    4.2340   -2.0310 C   0  0  0  0  0
    8.7200    5.7350   -0.2960 C   0  0  0  0  0
    9.5480    5.4270   -1.4170 C   0  0  0  0  0
    7.1000    4.8870    1.4390 C   0  0  0  0  0
    9.2590    8.0840    0.1490 C   0  0  0  0  0
   -6.2450   -3.3610   -1.0040 FE  0  0  0  0  0
    6.9120    1.4320   -2.9100 S   0  0  0  0  0
   -3.0340   -0.9880    1.2320 N   0  0  0  0  0
   -5.3620    1.2650    1.7190 N   0  0  0  0  0
   -3.6960   -4.2630   -0.5420 N   0  0  0  0  0
   -6.8760   -3.4320    1.7090 N   0  0  0  0  0
   -6.4670   -1.1590   -2.0870 N   0  0  0  0  0
    0.1760   -0.6500   -0.2300 N   0  0  0  0  0
    3.5410   -0.9060   -1.4410 N   0  0  0  0  0
    7.8930    4.6980    0.2020 N   0  0  0  0  0
    8.5950    3.2580   -1.6170 N   0  0  0  0  0
    9.0750    9.0620    1.0430 N   0  0  0  0  0
    8.6160    6.9460    0.4280 N   0  0  0  0  0
   -7.4920    3.7330   -0.0080 N   0  0  0  0  0
   -5.0970   -4.5300   -2.2060 O   0  0  0  0  0
   -3.0670    0.0590    3.2560 O   0  0  0  0  0
   -6.1650   -4.9310    0.2820 O   0  0  0  0  0
   -7.6290    1.5050    1.5820 O   0  0  0  0  0
   -4.8240   -1.8690   -0.8640 O   0  0  0  0  0
   -4.3560   -3.1700   -0.2410 O   0  5  0  0  0
   -7.1370   -2.6560    0.6880 O   0  5  0  0  0
   -7.1500   -2.1700   -2.4220 O   0  5  0  0  0
   -1.5370   -1.8780   -1.0860 O   0  0  0  0  0
    0.3640    1.5870   -2.0620 O   0  0  0  0  0
    2.6240    0.7560   -0.1820 O   0  0  0  0  0
    5.7460   -0.4940    1.1090 O   0  0  0  0  0
    4.9760   -2.4880    0.4580 O   0  0  0  0  0
    5.3110   -1.2000   -3.4360 O   0  0  0  0  0
    6.9820    2.6520   -0.1060 O   0  0  0  0  0
    9.9280    8.2780   -0.8380 O   0  0  0  0  0
   10.1730    1.2050   -0.6680 O   0  0  0  0  0
    8.9070   -1.4230   -0.9590 O   0  0  0  0  0
   -1.1550   -0.7460    1.8440 H   0  0  0  0  0
   -5.5060   -0.6850    1.3760 H   0  0  0  0  0
   -5.5700    3.4080    0.3460 H   0  0  0  0  0
   -1.3030   -2.6450    2.8670 H   0  0  0  0  0
   -0.5880   -3.1530    1.5660 H   0  0  0  0  0
   -6.1420    0.2580    3.9120 H   0  0  0  0  0
   -5.3480   -1.1020    3.9470 H   0  0  0  0  0
   -5.2020    1.5540   -1.0600 H   0  0  0  0  0
   -5.6640    2.8310   -1.8520 H   0  0  0  0  0
   -3.3850   -3.5080    1.9790 H   0  0  0  0  0
   -2.3370   -4.5650    2.4390 H   0  0  0  0  0
   -7.7490   -0.9510    2.4350 H   0  0  0  0  0
   -7.8340   -1.1470    3.9820 H   0  0  0  0  0
   -6.7680    1.2620   -2.9120 H   0  0  0  0  0
   -7.8770    1.8040   -1.9500 H   0  0  0  0  0
   -2.7210   -5.5650    0.6040 H   0  0  0  0  0
   -1.7820   -4.5300   -0.0650 H   0  0  0  0  0
   -8.0600   -3.2110    3.2920 H   0  0  0  0  0
   -6.5580   -3.1850    3.6640 H   0  0  0  0  0
   -8.2480   -0.3320   -1.7220 H   0  0  0  0  0
   -7.2470   -0.1790   -0.5460 H   0  0  0  0  0
   -6.7480   -5.6330    3.2540 H   0  0  0  0  0
   -5.2230   -5.6630    2.8290 H   0  0  0  0  0
   -6.2660   -6.6130    2.1180 H   0  0  0  0  0
   -2.4090   -6.1360   -1.9310 H   0  0  0  0  0
   -3.3020   -6.0230   -3.2230 H   0  0  0  0  0
   -3.7750   -6.9280   -2.0180 H   0  0  0  0  0
   -4.8110   -1.1930   -3.9220 H   0  0  0  0  0
   -3.8290   -2.1980   -3.1940 H   0  0  0  0  0
   -3.6190   -0.6370   -3.0430 H   0  0  0  0  0
    1.1290   -1.5780   -1.7130 H   0  0  0  0  0
   -0.2440   -0.1080   -2.8740 H   0  0  0  0  0
    1.2590    0.2690   -3.2300 H   0  0  0  0  0
    5.0470    0.3260   -0.9810 H   0  0  0  0  0
    6.2660   -2.0310   -1.9160 H   0  0  0  0  0
    7.8520    0.1690   -0.4400 H   0  0  0  0  0
    9.9430    0.3560   -2.4290 H   0  0  0  0  0
    9.0780    2.1290   -3.2720 H   0  0  0  0  0
    7.7350   -0.6840   -3.2020 H   0  0  0  0  0
   10.0430    4.0690   -2.7600 H   0  0  0  0  0
   10.1650    6.0580   -1.7190 H   0  0  0  0  0
    7.6170    5.3870    2.0890 H   0  0  0  0  0
    6.8680    4.0290    1.8270 H   0  0  0  0  0
    6.2870    5.3750    1.2290 H   0  0  0  0  0
   -3.4870   -1.1480    0.5010 H   0  0  0  0  0
   -4.7010    1.8260    1.8480 H   0  0  0  0  0
    0.4290   -0.1280    0.4260 H   0  0  0  0  0
    3.3920   -1.5700   -1.9950 H   0  0  0  0  0
    9.4740    9.8460    0.9250 H   0  0  0  0  0
    8.5580    8.9350    1.7540 H   0  0  0  0  0
   -7.3330    4.4020   -0.6040 H   0  0  0  0  0
   -7.6610    4.1110    0.8010 H   0  0  0  0  0
    0.0920    2.0480   -2.7180 H   0  0  0  0  0
    5.9020   -0.8900    1.8770 H   0  0  0  0  0
    5.7410   -1.7060   -3.9940 H   0  0  0  0  0
   10.8440    1.6320   -0.9430 H   0  0  0  0  0
    8.4040   -1.9060   -0.4890 H   0  0  0  0  0
  1 19  1  0  0  0
  1 42  1  0  0  0
  1 52  2  0  0  0
  2  7  1  0  0  0
  2 40  1  0  0  0
  2 53  2  0  0  0
  3 18  1  0  0  0
  3 43  1  0  0  0
  3 54  2  0  0  0
  4  8  1  0  0  0
  4 41  1  0  0  0
  4 55  2  0  0  0
  5 20  1  0  0  0
  5 44  1  0  0  0
  5 56  2  0  0  0
  6  9  1  0  0  0
  6 21  1  0  0  0
  6 40  1  0  0  0
  6 70  1  0  0  0
  7 10  1  0  0  0
  7 41  1  0  0  0
  7 71  1  0  0  0
  8 11  1  0  0  0
  8 51  1  0  0  0
  8 72  1  0  0  0
  9 12  1  0  0  0
  9 73  1  0  0  0
  9 74  1  0  0  0
 10 13  1  0  0  0
 10 75  1  0  0  0
 10 76  1  0  0  0
 11 14  1  0  0  0
 11 77  1  0  0  0
 11 78  1  0  0  0
 12 15  1  0  0  0
 12 79  1  0  0  0
 12 80  1  0  0  0
 13 16  1  0  0  0
 13 81  1  0  0  0
 13 82  1  0  0  0
 14 17  1  0  0  0
 14 83  1  0  0  0
 14 84  1  0  0  0
 15 42  1  0  0  0
 15 85  1  0  0  0
 15 86  1  0  0  0
 16 43  1  0  0  0
 16 87  1  0  0  0
 16 88  1  0  0  0
 17 44  1  0  0  0
 17 89  1  0  0  0
 17 90  1  0  0  0
 18 91  1  0  0  0
 18 92  1  0  0  0
 18 93  1  0  0  0
 19 94  1  0  0  0
 19 95  1  0  0  0
 19 96  1  0  0  0
 20 97  1  0  0  0
 20 98  1  0  0  0
 20 99  1  0  0  0
 21 45  1  0  0  0
 21 60  2  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 22 45  1  0  0  0
 22100  1  0  0  0
 23 61  1  0  0  0
 23101  1  0  0  0
 23102  1  0  0  0
 24 46  1  0  0  0
 24 62  2  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 25 46  1  0  0  0
 25103  1  0  0  0
 26 63  1  0  0  0
 26 64  2  0  0  0
 27 31  1  0  0  0
 27 65  1  0  0  0
 27104  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 28 69  1  0  0  0
 28105  1  0  0  0
 29 30  1  0  0  0
 29 68  1  0  0  0
 29106  1  0  0  0
 30 39  1  0  0  0
 30 48  1  0  0  0
 30107  1  0  0  0
 31 39  1  0  0  0
 31108  1  0  0  0
 32 47  1  0  0  0
 32 48  1  0  0  0
 32 66  2  0  0  0
 33 35  2  0  0  0
 33 48  1  0  0  0
 33109  1  0  0  0
 34 35  1  0  0  0
 34 47  1  0  0  0
 34 50  2  0  0  0
 35110  1  0  0  0
 36 47  1  0  0  0
 36111  1  0  0  0
 36112  1  0  0  0
 36113  1  0  0  0
 37 49  1  0  0  0
 37 50  1  0  0  0
 37 67  2  0  0  0
 38 52  1  0  0  0
 38 54  1  0  0  0
 38 56  1  0  0  0
 38 57  1  0  0  0
 38 58  1  0  0  0
 38 59  1  0  0  0
 40114  1  0  0  0
 41115  1  0  0  0
 42 57  1  0  0  0
 43 58  1  0  0  0
 44 59  1  0  0  0
 45116  1  0  0  0
 46117  1  0  0  0
 49118  1  0  0  0
 49119  1  0  0  0
 51120  1  0  0  0
 51121  1  0  0  0
 61122  1  0  0  0
 63123  1  0  0  0
 65124  1  0  0  0
 68125  1  0  0  0
 69126  1  0  0  0
M  CHG  1  57  -1
M  CHG  1  58  -1
M  CHG  1  59  -1
M  END
$$$$
