PTE
  CCTOOLS-0807261403

 74 82  0  0  1  0  0  0  0  0999 V2000
   20.1380    1.6140  -25.5970 C   0  0  0  0  0
   20.6250    0.4190  -24.7830 C   0  0  0  0  0
   20.0800    0.4400  -23.3650 C   0  0  0  0  0
   18.4520    0.1480  -23.0630 S   0  5  0  0  0
   20.8710    0.7320  -22.3230 C   0  0  0  0  0
   20.1780    1.1790  -20.8660 S   0  5  0  0  0
   17.8180    1.0330  -20.8560 W   0  0  0  0  0
   22.3980    0.6010  -22.3880 C   0  0  0  0  0
   23.0260    1.8670  -22.0080 N   0  0  0  0  0
   24.2370    2.2970  -22.5170 C   0  0  0  0  0
   24.8850    3.4780  -22.0000 C   0  0  0  0  0
   24.4550    4.1830  -21.0920 O   0  0  0  0  0
   26.0990    3.7930  -22.6000 N   0  0  0  0  0
   26.6330    3.0440  -23.6110 C   0  0  0  0  0
   27.7980    3.4320  -24.1230 N   0  0  0  0  0
   26.0370    1.9530  -24.1000 N   0  0  0  0  0
   24.8550    1.5730  -23.5550 C   0  0  0  0  0
   24.2650    0.4660  -24.0870 N   0  0  0  0  0
   22.9000    0.0590  -23.7670 C   0  0  0  0  0
   22.0630    0.5010  -24.8520 O   0  0  0  0  0
   18.8020    5.6470  -23.0790 C   0  0  0  0  0
   17.5030    5.6400  -22.2800 C   0  0  0  0  0
   17.1390    4.2450  -21.8020 C   0  0  0  0  0
   18.0520    3.4640  -20.6260 S   0  5  0  0  0
   16.1050    3.5770  -22.3350 C   0  0  0  0  0
   16.0100    1.9190  -22.1260 S   0  5  0  0  0
   14.9570    4.2870  -23.0670 C   0  0  0  0  0
   14.7600    3.6910  -24.3890 N   0  0  0  0  0
   14.2960    4.4020  -25.4800 C   0  0  0  0  0
   13.9590    3.7330  -26.7130 C   0  0  0  0  0
   14.0310    2.5240  -26.9070 O   0  0  0  0  0
   13.5020    4.5670  -27.7280 N   0  0  0  0  0
   13.3940    5.9200  -27.5710 C   0  0  0  0  0
   12.9510    6.6310  -28.6050 N   0  0  0  0  0
   13.7110    6.5480  -26.4360 N   0  0  0  0  0
   14.1520    5.8000  -25.3940 C   0  0  0  0  0
   14.4790    6.4730  -24.2560 N   0  0  0  0  0
   15.1380    5.8410  -23.1150 C   0  0  0  0  0
   16.5270    6.2140  -23.1730 O   0  0  0  0  0
   20.2780    2.6640  -28.0110 P   0  0  0  0  0
   21.3110    3.6950  -27.6660 O   0  5  0  0  0
   20.5880    2.0450  -29.4090 O   0  0  0  0  0
   18.8550    3.1380  -27.9730 O   0  0  0  0  0
   20.4420    1.4310  -26.9970 O   0  0  0  0  0
   20.3240    7.2990  -24.4710 P   0  0  0  0  0
   19.6840    7.0250  -25.7990 O   0  5  0  0  0
   20.6240    8.8210  -24.3190 O   0  0  0  0  0
   21.5660    6.5090  -24.1770 O   0  0  0  0  0
   19.2370    7.0030  -23.3270 O   0  0  0  0  0
   20.4930    5.3550  -26.7280 MG  0  2  0  0  0
   19.7030    5.9910  -28.5340 O   0  6  0  0  0
   22.2230    6.4190  -27.1330 O   0  6  0  0  0
   20.5740    2.4280  -25.2620 H   0  0  0  0  0
   19.1700    1.7180  -25.4760 H   0  0  0  0  0
   20.3180   -0.4180  -25.2220 H   0  0  0  0  0
   22.6600   -0.0790  -21.7150 H   0  0  0  0  0
   22.6300    2.3820  -21.4290 H   0  0  0  0  0
   26.5350    4.5030  -22.3170 H   0  0  0  0  0
   28.1680    2.9730  -24.7740 H   0  0  0  0  0
   28.2050    4.1470  -23.8160 H   0  0  0  0  0
   24.7370   -0.0270  -24.6500 H   0  0  0  0  0
   22.8830   -0.9300  -23.7410 H   0  0  0  0  0
   18.6570    5.1790  -23.9300 H   0  0  0  0  0
   19.4940    5.1620  -22.5810 H   0  0  0  0  0
   17.6100    6.2240  -21.4830 H   0  0  0  0  0
   14.1340    4.1250  -22.5380 H   0  0  0  0  0
   14.9360    2.8470  -24.5070 H   0  0  0  0  0
   13.2790    4.2050  -28.4990 H   0  0  0  0  0
   12.8700    7.5030  -28.5380 H   0  0  0  0  0
   12.7370    6.2370  -29.3600 H   0  0  0  0  0
   14.2800    7.3330  -24.2090 H   0  0  0  0  0
   14.7450    6.2280  -22.2940 H   0  0  0  0  0
   20.5830    2.6500  -30.0180 H   0  0  0  0  0
   21.1630    9.0880  -24.9310 H   0  0  0  0  0
  1  2  1  0  0  0
  1 44  1  0  0  0
  1 53  1  0  0  0
  1 54  1  0  0  0
  2  3  1  0  0  0
  2 20  1  0  0  0
  2 55  1  0  0  0
  3  4  1  0  0  0
  3  5  2  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  7  4  1  0  0  0
  7 24  1  0  0  0
  7 26  1  0  0  0
  8  9  1  0  0  0
  8 19  1  0  0  0
  8 56  1  0  0  0
  9 10  1  0  0  0
  9 57  1  0  0  0
 10 11  1  0  0  0
 10 17  2  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 13 14  1  0  0  0
 13 58  1  0  0  0
 14 15  1  0  0  0
 14 16  2  0  0  0
 15 59  1  0  0  0
 15 60  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 61  1  0  0  0
 19 20  1  0  0  0
 19 62  1  0  0  0
 21 22  1  0  0  0
 21 49  1  0  0  0
 21 63  1  0  0  0
 21 64  1  0  0  0
 22 23  1  0  0  0
 22 39  1  0  0  0
 22 65  1  0  0  0
 23 24  1  0  0  0
 23 25  2  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 27 28  1  0  0  0
 27 38  1  0  0  0
 27 66  1  0  0  0
 28 29  1  0  0  0
 28 67  1  0  0  0
 29 30  1  0  0  0
 29 36  2  0  0  0
 30 31  2  0  0  0
 30 32  1  0  0  0
 32 33  1  0  0  0
 32 68  1  0  0  0
 33 34  1  0  0  0
 33 35  2  0  0  0
 34 69  1  0  0  0
 34 70  1  0  0  0
 35 36  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 71  1  0  0  0
 38 39  1  0  0  0
 38 72  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  2  0  0  0
 40 44  1  0  0  0
 41 50  1  0  0  0
 42 73  1  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 45 48  2  0  0  0
 45 49  1  0  0  0
 46 50  1  0  0  0
 47 74  1  0  0  0
 50 51  1  0  0  0
 50 52  1  0  0  0
M  CHG  1   4  -1
M  CHG  1   6  -1
M  CHG  1  24  -1
M  CHG  1  26  -1
M  CHG  1  41  -1
M  CHG  1  46  -1
M  CHG  1  50   2
M  CHG  1  51  -2
M  CHG  1  52  -2
M  END
$$$$
