A1IE3
  CCTOOLS-0807261401

 59 60  0  0  1  0  0  0  0  0999 V2000
    2.2840   11.4380    8.3150 C   0  0  0  0  0
    2.9800   10.1290   10.3130 N   0  0  0  0  0
    2.5390   12.5260    8.7290 O   0  0  0  0  0
    1.9930   10.2330    9.2300 C   0  0  0  0  0
    0.5510   10.2680    9.7680 C   0  0  0  0  0
   -0.5550    9.7760    8.8190 C   0  0  0  0  0
   -1.9700    9.8120    9.3960 C   0  0  0  0  0
   -3.0700    9.4030    8.4130 C   0  0  0  0  0
   -4.1220    8.6060    9.0580 N   0  0  0  0  0
   -5.1980    8.2020    8.4210 C   0  0  0  0  0
   -5.5590    8.5030    6.9940 C   0  0  0  0  0
   -6.7490    8.0530    6.3260 C   0  0  0  0  0
   -7.1550    8.3950    4.8720 C   0  0  0  0  0
   -6.4330    9.1250    4.1590 O   0  5  0  0  0
   -7.5660    7.3280    6.8930 O   0  5  0  0  0
   -8.2420    7.8880    4.5230 O   0  0  0  0  0
   -8.8820    7.2710    5.9080 V   0  0  0  0  0
  -10.2690    7.0770    5.0880 O   0  6  0  0  0
   -8.4850    5.7050    5.6770 O   0  0  0  0  0
   -9.9930    6.8390    7.5800 O   0  5  0  0  0
   -9.6800    9.1260    6.3280 O   0  0  0  0  0
  -10.1700    8.0130    8.3680 C   0  0  0  0  0
   -9.9820    9.2760    7.5350 C   0  0  0  0  0
  -10.1230   10.3820    8.1090 O   0  5  0  0  0
  -11.5220    7.9450    9.0460 C   0  0  0  0  0
  -11.7070    7.7960   10.4250 C   0  0  0  0  0
   -6.4430    8.6790    2.2710 V   0  0  0  0  0
   -7.0980    7.7050    0.7410 O   0  0  0  0  0
   -5.4640    7.0710    2.7320 O   0  0  0  0  0
   -8.0550    9.7360    2.1400 O   0  6  0  0  0
   -5.3100    9.6430    1.6530 O   0  0  0  0  0
  -12.9360    7.7510   10.8850 O   0  0  0  0  0
    2.2410   11.2330    7.3840 H   0  0  0  0  0
    3.8240   10.1380    9.9760 H   0  0  0  0  0
    2.8790    9.3430   10.7620 H   0  0  0  0  0
    2.0970    9.4240    8.6750 H   0  0  0  0  0
    0.3410   11.1910   10.0300 H   0  0  0  0  0
    0.5170    9.7210   10.5820 H   0  0  0  0  0
   -0.3460    8.8530    8.5560 H   0  0  0  0  0
   -0.5290   10.3270    8.0050 H   0  0  0  0  0
   -2.1690   10.7260    9.6990 H   0  0  0  0  0
   -2.0070    9.2220   10.1810 H   0  0  0  0  0
   -2.6830    8.8790    7.6790 H   0  0  0  0  0
   -3.4650   10.2130    8.0270 H   0  0  0  0  0
   -5.8100    7.6660    8.9070 H   0  0  0  0  0
   -4.9860    9.0280    6.4580 H   0  0  0  0  0
   -9.4690    8.0030    9.0540 H   0  0  0  0  0
  -10.1370   11.0400    7.4730 H   0  0  0  0  0
  -12.2920    8.0060    8.5070 H   0  0  0  0  0
  -10.9780    7.7300   11.0200 H   0  0  0  0  0
  -12.9050    7.6570   11.7500 H   0  0  0  0  0
   -9.0630    5.1790    6.0440 H   0  0  0  0  0
   -8.4380    5.4960    4.8400 H   0  0  0  0  0
   -7.8130    7.2750    0.9580 H   0  0  0  0  0
   -6.5100    7.1220    0.4970 H   0  0  0  0  0
   -6.0090    6.4560    2.9960 H   0  0  0  0  0
   -4.9170    7.2310    3.3800 H   0  0  0  0  0
   -5.6330   10.0720    0.9770 H   0  0  0  0  0
   -4.6510    9.1670    1.3650 H   0  0  0  0  0
  1  3  2  0  0  0
  1 33  1  0  0  0
  2  4  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  4  5  1  0  0  0
  4  1  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  8 44  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 45  1  0  0  0
 11 12  2  0  0  0
 11 46  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 15 12  1  0  0  0
 16 13  2  0  0  0
 17 15  1  0  0  0
 17 16  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 17 20  1  0  0  0
 17 21  1  0  0  0
 20 22  1  0  0  0
 21 23  2  0  0  0
 22 23  1  0  0  0
 22 47  1  0  0  0
 23 24  1  0  0  0
 24 48  1  0  0  0
 25 22  1  0  0  0
 25 26  2  0  0  0
 25 49  1  0  0  0
 26 50  1  0  0  0
 27 14  1  0  0  0
 27 28  1  0  0  0
 27 29  1  0  0  0
 27 30  2  0  0  0
 27 31  1  0  0  0
 32 26  1  0  0  0
 32 51  1  0  0  0
 52 19  1  0  0  0
 53 19  1  0  0  0
 54 28  1  0  0  0
 55 28  1  0  0  0
 56 29  1  0  0  0
 57 29  1  0  0  0
 58 31  1  0  0  0
 59 31  1  0  0  0
M  CHG  1  14  -1
M  CHG  1  15  -1
M  CHG  1  18  -2
M  CHG  1  20  -1
M  CHG  1  24  -1
M  CHG  1  30  -2
M  END
$$$$
