A4540.cdx
  ChemDraw06111414122D

 59 65  0  0  0  0  0  0  0  0999 V2000
   -4.6753    3.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5051    2.7465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9186    2.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5023    3.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6725    3.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2590    3.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3348    2.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1646    1.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5781    1.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1619    1.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3321    2.4624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0654    2.6250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9234    3.2115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5754    1.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4052    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8187    1.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6485    0.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4025    1.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0648    0.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8945   -0.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3081   -0.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8918   -0.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0620    0.2994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6512    0.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3108   -1.0112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1378   -1.2953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5514   -1.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1351   -1.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3053   -0.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1303   -1.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1473   -2.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6093   -2.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2106   -1.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1952   -2.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3919   -2.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8060   -3.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3932   -3.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8073   -3.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3944   -3.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5675   -2.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1535   -2.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5663   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7406   -2.1672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9137   -1.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4997   -1.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125   -1.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7394   -1.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1522   -2.0065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5009   -1.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6740   -0.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2612   -0.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0959   -0.6988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6753   -1.1717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4343   -0.1547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4079    0.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1592    2.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6329   -3.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8085   -3.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5349   -0.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0      
  3  2  1  1      
  3  4  1  0      
  4  5  1  0      
  5  6  1  0      
  6  1  1  0      
  3  7  1  0      
  7  8  1  0      
  8  9  1  0      
  9 10  1  0      
  3 11  1  0      
 10 11  1  6      
  4 12  1  1      
  4 13  1  6      
 10 14  1  0      
 14 15  1  0      
 15 16  1  0      
 16 17  1  0      
 16 18  1  6      
 17 19  1  0      
 19 20  1  0      
 20 21  1  0      
 21 22  1  0      
 22 23  1  0      
 23 17  1  0      
 19 24  2  0      
 20 25  1  6      
 21 26  1  0      
 27 26  1  1      
 27 28  1  0      
 28 29  1  0      
 29 22  1  0      
 27 30  1  0      
 30 31  1  0      
 31 32  1  0      
 32 33  1  1      
 33 27  1  0      
 32 34  1  0      
 34 35  2  0      
 35 36  1  0      
 36 37  1  0      
 37 38  1  0      
 38 39  1  0      
 39 40  2  0      
 40 41  1  0      
 41 42  1  1      
 37 42  1  6      
 41 43  1  6      
 43 44  1  0      
 44 45  1  0      
 45 46  1  0      
 46 47  1  0      
 47 41  1  0      
 47 48  1  6      
 44 49  1  0      
 49 50  1  0      
 50 51  1  0      
 50 52  1  1      
 51 53  2  0      
 51 54  1  0      
  9 55  1  6      
 14 56  1  1      
 36 57  1  6      
 39 58  1  0      
 50 59  1  6      
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  55
M  SBL   1  1  61
M  SMT   1 Me
M  SBV   1  61   -0.1702    0.5789
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  1  56
M  SBL   2  1  62
M  SMT   2 Me
M  SBV   2  62   -0.4163   -0.4369
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  1  57
M  SBL   3  1  63
M  SMT   3 ^Me
M  SBV   3  63    0.1731    0.5781
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  1  58
M  SBL   4  1  64
M  SMT   4 Me
M  SBV   4  64   -0.4141    0.4389
M  STY  1   5 SUP
M  SLB  1   5   5
M  SAL   5  1  59
M  SBL   5  1  65
M  SMT   5 ^Me
M  SBV   5  65    0.1391   -0.5872
M  END
$$$$
