A1ES1
  CCTOOLS-0612260951

 30 31  0  0  0  0  0  0  0  0999 V2000
   -4.7480   -0.0260   -0.0010 C   0  0  0  0  0
   -3.8950    1.0640   -0.0080 C   0  0  0  0  0
   -2.5290    0.8740   -0.0040 C   0  0  0  0  0
   -2.0060   -0.4230    0.0070 C   0  0  0  0  0
   -2.8750   -1.5180    0.0150 C   0  0  0  0  0
   -4.2380   -1.3130    0.0150 C   0  0  0  0  0
    1.4960    0.1990   -0.0020 C   0  0  0  0  0
    2.3600    1.2970   -0.0090 C   0  0  0  0  0
    3.7290    1.0940   -0.0100 C   0  0  0  0  0
    4.2390   -0.2130   -0.0030 C   0  0  0  0  0
    3.3640   -1.3040    0.0040 C   0  0  0  0  0
    2.0150   -1.1010    0.0100 C   0  0  0  0  0
    5.6960   -0.4360   -0.0100 C   0  0  0  0  0
   -0.6550   -0.6180    0.0060 N   0  0  0  0  0
    0.1440    0.3950   -0.0010 N   0  0  0  0  0
   -6.2130    0.1860   -0.0050 N   0  3  0  0  0
   -6.6640    1.3170   -0.0150 O   0  5  0  0  0
   -6.9670   -0.7710    0.0000 O   0  0  0  0  0
    4.5740    2.1560   -0.0170 O   0  0  0  0  0
    6.4560    0.5120   -0.0170 O   0  0  0  0  0
    6.1850   -1.6920   -0.0100 O   0  0  0  0  0
   -4.2990    2.0650   -0.0170 H   0  0  0  0  0
   -1.8640    1.7260   -0.0100 H   0  0  0  0  0
   -2.4790   -2.5230    0.0230 H   0  0  0  0  0
   -4.9110   -2.1580    0.0210 H   0  0  0  0  0
    1.9610    2.3000   -0.0140 H   0  0  0  0  0
    3.7580   -2.3090    0.0090 H   0  0  0  0  0
    1.3440   -1.9470    0.0160 H   0  0  0  0  0
    4.8200    2.4680    0.8640 H   0  0  0  0  0
    7.1480   -1.7880   -0.0150 H   0  0  0  0  0
  1 16  1  0  0  0
  2  1  1  0  0  0
  2 22  1  0  0  0
  3  2  2  0  0  0
  3 23  1  0  0  0
  4  5  2  0  0  0
  4  3  1  0  0  0
  5  6  1  0  0  0
  5 24  1  0  0  0
  6  1  2  0  0  0
  6 25  1  0  0  0
  7 15  1  0  0  0
  8  7  1  0  0  0
  8 26  1  0  0  0
  9  8  2  0  0  0
 10 11  2  0  0  0
 10  9  1  0  0  0
 11 12  1  0  0  0
 11 27  1  0  0  0
 12  7  2  0  0  0
 12 28  1  0  0  0
 13 10  1  0  0  0
 14  4  1  0  0  0
 15 14  2  0  0  0
 16 17  1  0  0  0
 16 18  2  0  0  0
 19  9  1  0  0  0
 19 29  1  0  0  0
 20 13  2  0  0  0
 21 13  1  0  0  0
 21 30  1  0  0  0
M  CHG  1  16   1
M  CHG  1  17  -1
M  END
$$$$
