
     RDKit          2D 0   0.00000     0.00000     0

 22 22  0  0  0  0              1 V2000 
   -3.1897    0.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4725    0.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1897   -0.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8985    0.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7595    0.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5184    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2397    0.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3795    0.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8137    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0465    0.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1008    0.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3335    0.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2439    1.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9527    0.3585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8985   -0.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6115    0.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4767   -0.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3238    1.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4982    1.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6115   -0.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8179    1.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0465    1.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  9  2  0  0  0  0
  7  6  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 10  5  1  0  0  0  0
 11  8  2  0  0  0  0
 12 10  2  0  0  0  0
 13  7  2  0  0  0  0
 14  7  1  0  0  0  0
 15  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17  3  1  0  0  0  0
 18  4  1  0  0  0  0
 19  4  1  0  0  0  0
 20 16  1  0  0  0  0
 20 15  1  0  0  0  0
 21  9  1  0  0  0  0
 22 10  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 26 29  0  0  0  0              1 V2000 
    2.0792   -2.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3625   -2.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7875   -2.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -2.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7750   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667   -1.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6500   -2.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0792   -1.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792   -3.9167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6542   -1.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2042   -2.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000   -3.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0583   -3.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3542   -3.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0583   -4.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0583   -2.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -3.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   -0.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5167    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7917   -1.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5125   -1.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0583   -1.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1917   -4.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9167   -3.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7708   -1.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7708   -2.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  2  0  0  0  0
  6  8  1  0  0  0  0
  7  2  1  0  0  0  0
  7 10  2  0  0  0  0
  8  1  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  4  2  0  0  0  0
 11 12  1  0  0  0  0
 12  9  1  0  0  0  0
 13 16  1  0  0  0  0
 14  2  1  0  0  0  0
 14 17  2  0  0  0  0
 15 13  3  0  0  0  0
 16  7  1  0  0  0  0
 17  5  1  0  0  0  0
 18 20  1  0  0  0  0
 19 18  2  0  0  0  0
 20  8  1  0  0  0  0
 21  4  1  0  0  0  0
 22 10  1  0  0  0  0
 23 12  1  0  0  0  0
 24 12  1  0  0  0  0
 25 22  2  0  0  0  0
 25 26  1  0  0  0  0
 26 16  2  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 23 26  0  0  0  0              1 V2000 
    1.7486   -0.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5607   -0.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8410    0.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531    0.5475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3092    1.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4971    0.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9653    1.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1531    1.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1272    0.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4047   -0.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    0.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1244   -0.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6878   -0.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2196   -0.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9393    0.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5906    0.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2735    0.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0441   -0.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5795   -1.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9365   -0.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5505   -0.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2396   -1.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3677   -0.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 12  1  1  0  0  0
 11  6  1  0  0  0  0
 11 10  1  0  0  0  0
 11 20  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  1  0  0  0
 15  9  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  1  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 26 29  0  0  0  0              1 V2000 
    2.3910   -0.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1962    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1962    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2354    3.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5589    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3326   -2.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8253   -3.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266   -1.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7661   -0.5792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4182   -2.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5889   -2.5759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9720   -4.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7854   -5.1548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  6  4  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16  6  1  0  0  0  0
 16 10  1  0  0  0  0
 16 17  1  1  0  0  0
 18  2  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21  2  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 27 30  0  0  0  0              1 V2000 
    0.5417    0.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5417   -0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2500    0.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1708    0.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2417    1.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9625    0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1708   -1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5292    1.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6750    0.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2542   -1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8042    1.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3917    0.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1000    1.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1042    0.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667   -0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8833    0.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2417    2.7208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8833   -0.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5292    0.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6750    1.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8167    0.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3875    1.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9625    1.4833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8875    1.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5417    1.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5875   -1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  8  1  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  2  0  0  0  0
  9  6  1  0  0  0  0
 10  2  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 12  9  1  0  0  0  0
 13 22  2  0  0  0  0
 13 14  1  0  0  0  0
 14 12  2  0  0  0  0
 15  6  2  0  0  0  0
 16  4  1  0  0  0  0
 17  5  2  0  0  0  0
 18 16  1  0  0  0  0
 19 21  2  0  0  0  0
 19  8  1  0  0  0  0
 20  9  2  0  0  0  0
 21 14  1  0  0  0  0
 22 20  1  0  0  0  0
 23  5  1  0  0  0  0
 24  4  1  0  0  0  0
 25  4  1  0  0  0  0
 26  7  1  0  0  0  0
 27  7  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 28 31  0  0  0  0              1 V2000 
    2.3383   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2991    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2760    4.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0956    4.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4768    5.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0140    5.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4603    4.8674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9076    3.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0782    3.1710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0941    2.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5492    6.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3621    7.5131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6216    6.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383   -0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10  4  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 13 14  1  6  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28  2  1  0  0  0  0
 28 21  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 27 30  0  0  0  0              1 V2000 
    0.9000   -0.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8917   -1.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0417   -0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7667   -0.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6042   -0.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4750    0.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3292   -0.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    0.9208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4750   -0.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1792   -0.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6167    0.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1667   -1.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9042    0.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1917    0.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6042   -1.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0292    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3292   -1.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5458   -0.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6167    1.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5500   -1.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1917   -0.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9125   -0.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3500    0.5250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083    0.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667    0.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4208   -2.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542   -2.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  7  1  0  0  0  0
  4  3  2  0  0  0  0
  5  1  2  0  0  0  0
  6  8  1  0  0  0  0
  7  5  1  0  0  0  0
  8 16  1  0  0  0  0
  9  4  1  0  0  0  0
  9  6  2  0  0  0  0
 10  1  1  0  0  0  0
 11 13  1  0  0  0  0
 12  2  1  0  0  0  0
 13 14  2  0  0  0  0
 14  6  1  0  0  0  0
 15  2  2  0  0  0  0
 15 17  1  0  0  0  0
 16  3  1  0  0  0  0
 17  7  2  0  0  0  0
 18 10  1  0  0  0  0
 19 11  2  0  0  0  0
 20 18  1  0  0  0  0
 20 12  1  0  0  0  0
 21  9  1  0  0  0  0
 22 21  2  0  0  0  0
 22 13  1  0  0  0  0
 23 11  1  0  0  0  0
 24 10  1  0  0  0  0
 25 10  1  0  0  0  0
 26 12  1  0  0  0  0
 27 12  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 27 30  0  0  0  0              1 V2000 
    0.9000   -0.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8917   -1.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6042   -0.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4750    0.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    0.9208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1792   -0.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6167    0.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1792   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3292   -0.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9042    0.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4750   -0.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0417   -0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1917    0.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6042   -1.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7667   -0.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0292    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3292   -1.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5458   -0.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6167    1.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5458   -1.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1917   -0.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9125   -0.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3500    0.5250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083    0.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667    0.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083   -2.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7625   -2.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  5  1  0  0  0  0
  5 16  1  0  0  0  0
  6  1  1  0  0  0  0
  7 10  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10 13  2  0  0  0  0
 11 15  1  0  0  0  0
 11  4  2  0  0  0  0
 12  9  1  0  0  0  0
 13  4  1  0  0  0  0
 14  2  2  0  0  0  0
 14 17  1  0  0  0  0
 15 12  1  0  0  0  0
 16 12  1  0  0  0  0
 17  9  2  0  0  0  0
 18  6  1  0  0  0  0
 19  7  2  0  0  0  0
 20 18  1  0  0  0  0
 20  8  1  0  0  0  0
 21 11  1  0  0  0  0
 22 21  2  0  0  0  0
 22 10  1  0  0  0  0
 23  7  1  0  0  0  0
 24  6  1  0  0  0  0
 25  6  1  0  0  0  0
 26  8  1  0  0  0  0
 27  8  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 31 36  0  0  0  0              1 V2000 
    0.1792   -0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9000   -0.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0417   -0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7667   -0.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6042   -0.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4750    0.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3292   -0.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    0.9208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4750   -0.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6167    0.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9042    0.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5625   -0.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875    0.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583   -1.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1917    0.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1125   -0.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2750   -0.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5583    0.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0292    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8917   -1.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6167    1.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1917   -0.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3292   -1.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9125   -0.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6042   -1.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9208   -0.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2833    0.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1208    0.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3500    0.5250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1792   -1.9917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1792   -2.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  7  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  5  1  0  0  0  0
  8 19  1  0  0  0  0
  9  4  1  0  0  0  0
 10 11  1  0  0  0  0
 11 15  2  0  0  0  0
 12  1  1  0  0  0  0
 13  1  1  0  0  0  0
 14  1  1  0  0  0  0
 15  6  1  0  0  0  0
 16 14  1  6  0  0  0
 17 12  1  1  0  0  0
 17 27  1  0  0  0  0
 18 13  1  6  0  0  0
 18 28  1  0  0  0  0
 19  3  1  0  0  0  0
 20  2  1  0  0  0  0
 21 10  2  0  0  0  0
 22  9  1  0  0  0  0
 23 25  1  0  0  0  0
 23  7  2  0  0  0  0
 24 22  2  0  0  0  0
 24 11  1  0  0  0  0
 25 20  2  0  0  0  0
 26 16  1  0  0  0  0
 26 17  1  0  0  0  0
 27 18  1  0  0  0  0
 28 16  1  0  0  0  0
 29 10  1  0  0  0  0
 30 20  1  0  0  0  0
 31 30  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 26 28  0  0  0  0              1 V2000 
   -4.1601    0.3815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4456    0.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4456    1.6190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7311    0.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7311   -0.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0167    0.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022    0.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022   -0.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0167   -0.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5877   -0.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5877   -1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1267   -0.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1267    0.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5877    0.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8412    0.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8412   -0.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5557   -0.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702   -0.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8005   -1.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7399   -1.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9846   -0.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9846    0.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702    0.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5557    0.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8005    1.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7399    1.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  0  0  0  0
  4  6  2  0  0  0  0
  5  4  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 12 10  1  0  0  0  0
 12 16  1  0  0  0  0
 13 12  2  0  0  0  0
 13 14  1  0  0  0  0
 15 13  1  0  0  0  0
 16 17  2  0  0  0  0
 18 17  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 19  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 15  2  0  0  0  0
 24 17  1  0  0  0  0
 24 23  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 33 37  0  0  0  0              1 V2000 
    7.2792   -1.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2792   -0.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5667   -2.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5667   -0.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9917   -2.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6417   -1.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8500   -1.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8542   -0.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9917   -2.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7000   -3.4042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1375   -0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4042   -2.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000   -0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4042   -2.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4250   -0.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5542   -2.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6917   -0.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2667   -3.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1375   -2.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1292   -1.7750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8542   -0.5417    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5500   -1.5292    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6667   -1.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1375   -0.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1417   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000    0.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4292    0.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2292   -2.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6167   -3.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4250   -0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7125    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4250   -1.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4292   -3.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  4  8  1  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  2  0  0  0  0
 10  9  1  0  0  0  0
 11 15  1  0  0  0  0
 12  6  2  0  0  0  0
 12 14  1  0  0  0  0
 13  2  1  0  0  0  0
 14 10  1  0  0  0  0
 15 17  2  0  0  0  0
 16  3  1  0  0  0  0
 17 13  1  0  0  0  0
 18  9  1  0  0  0  0
 18 16  2  0  0  0  0
 19  7  1  0  0  0  0
 20 11  1  0  0  0  0
 21 11  1  0  0  0  0
 22 11  1  0  0  0  0
 23  6  1  0  0  0  0
 24  8  1  0  0  0  0
 25 19  1  0  0  0  0
 26 13  2  0  0  0  0
 27 31  2  0  0  0  0
 27 15  1  0  0  0  0
 28 14  1  0  0  0  0
 29 14  1  0  0  0  0
 30 32  1  0  0  0  0
 30 24  2  0  0  0  0
 31 26  1  0  0  0  0
 32 19  2  0  0  0  0
 33 25  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 33 37  0  0  0  0              1 V2000 
    0.7792   -5.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7792   -4.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0667   -6.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0667   -4.5667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4917   -6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1417   -5.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6500   -5.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6458   -4.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4917   -7.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917   -7.4542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167   -6.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9042   -7.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -4.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0542   -7.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667   -7.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3625   -6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917   -4.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3542   -4.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9250   -4.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0667   -5.0125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667   -5.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3625   -4.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375   -5.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3583   -7.0542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -3.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1167   -7.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7292   -7.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0750   -4.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2125   -3.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0750   -5.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9292   -3.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0625   -5.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0708   -7.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  4  8  1  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  2  0  0  0  0
 10  9  1  0  0  0  0
 11  6  2  0  0  0  0
 11 12  1  0  0  0  0
 12 10  1  0  0  0  0
 13  2  1  0  0  0  0
 14  3  1  0  0  0  0
 15  9  1  0  0  0  0
 15 14  2  0  0  0  0
 16  7  1  0  0  0  0
 17 13  2  0  0  0  0
 18 23  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21  6  1  0  0  0  0
 22  8  1  0  0  0  0
 23 19  1  0  0  0  0
 24 16  1  0  0  0  0
 25 13  1  0  0  0  0
 26 12  1  0  0  0  0
 27 12  1  0  0  0  0
 28 30  1  0  0  0  0
 28 22  2  0  0  0  0
 29 25  2  0  0  0  0
 30 16  2  0  0  0  0
 31 29  1  0  0  0  0
 31 19  2  0  0  0  0
 32 20  1  0  0  0  0
 33 24  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 29 33  0  0  0  0              1 V2000 
    7.2792   -1.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5667   -2.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2792   -0.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5667   -0.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9917   -2.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6417   -1.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8500   -1.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8542   -0.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9917   -2.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7000   -3.4042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4042   -2.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4042   -2.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5542   -2.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2667   -3.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1375   -2.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000   -0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6667   -1.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1375   -0.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1417   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2292   -2.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6167   -3.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4250   -0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4250   -1.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000    0.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6917   -0.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4292   -3.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7125    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4250   -0.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4292    0.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  2  0  0  0  0
 10  9  1  0  0  0  0
 11  6  2  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  2  1  0  0  0  0
 14  9  1  0  0  0  0
 14 13  2  0  0  0  0
 15  7  1  0  0  0  0
 16  3  1  0  0  0  0
 17  6  1  0  0  0  0
 18  8  1  0  0  0  0
 19 15  1  0  0  0  0
 20 12  1  0  0  0  0
 21 12  1  0  0  0  0
 22 18  2  0  0  0  0
 22 23  1  0  0  0  0
 23 15  2  0  0  0  0
 24 16  2  0  0  0  0
 25 16  1  0  0  0  0
 26 19  1  0  0  0  0
 27 24  1  0  0  0  0
 28 25  2  0  0  0  0
 29 28  1  0  0  0  0
 29 27  2  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 35 39  0  0  0  0              1 V2000 
    7.2792   -1.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2792   -0.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5667   -2.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5667   -0.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9917   -2.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6417   -1.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8500   -1.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8542   -0.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9917   -2.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8542   -0.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7000   -3.4042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4167   -2.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4042   -2.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000   -0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5542   -2.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1375   -0.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5667   -0.9542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2667   -3.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8625    0.2833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1375   -2.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6917   -0.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4250   -0.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6667   -1.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1375   -0.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1417   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000    0.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2292   -2.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6167   -3.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4250   -0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7125    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4250   -1.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3625   -0.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3542   -1.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4292    0.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4292   -3.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  7  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10 16  1  0  0  0  0
 11  9  1  0  0  0  0
 12  6  2  0  0  0  0
 13 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14  2  1  0  0  0  0
 15  3  1  0  0  0  0
 15 18  2  0  0  0  0
 16 22  1  0  0  0  0
 17 10  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  2  0  0  0  0
 20  7  1  0  0  0  0
 21 14  2  0  0  0  0
 22 21  1  0  0  0  0
 22 34  2  0  0  0  0
 23  6  1  0  0  0  0
 24  8  1  0  0  0  0
 24 29  2  0  0  0  0
 25 20  1  0  0  0  0
 26 14  1  0  0  0  0
 27 13  1  0  0  0  0
 28 13  1  0  0  0  0
 29 31  1  0  0  0  0
 30 26  2  0  0  0  0
 31 20  2  0  0  0  0
 32 17  1  0  0  0  0
 33 17  1  0  0  0  0
 34 30  1  0  0  0  0
 35 25  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 28 32  0  0  0  0              1 V2000 
    7.2792   -1.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5667   -2.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2792   -0.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5667   -0.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9917   -2.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6417   -1.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8500   -1.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9917   -2.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7000   -3.4042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8542   -0.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4042   -2.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4042   -2.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5542   -2.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2667   -3.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1375   -2.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000   -0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1375   -0.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4250   -1.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6667   -1.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4250   -0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7042   -2.1750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.2292   -2.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6167   -3.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000    0.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6917   -0.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4250   -0.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7125    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4292    0.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  8  5  2  0  0  0  0
  9  8  1  0  0  0  0
 10  4  1  0  0  0  0
 10  7  2  0  0  0  0
 11  6  2  0  0  0  0
 12  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13  2  1  0  0  0  0
 14  8  1  0  0  0  0
 14 13  2  0  0  0  0
 15  7  1  0  0  0  0
 16  3  1  0  0  0  0
 17 10  1  0  0  0  0
 18 15  2  0  0  0  0
 18 20  1  0  0  0  0
 19  6  1  0  0  0  0
 20 17  2  0  0  0  0
 21 18  1  0  0  0  0
 22 12  1  0  0  0  0
 23 12  1  0  0  0  0
 24 16  2  0  0  0  0
 25 16  1  0  0  0  0
 26 25  2  0  0  0  0
 27 24  1  0  0  0  0
 28 26  1  0  0  0  0
 28 27  2  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 27 28  0  0  0  0              1 V2000 
    2.9167   -3.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167   -4.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3417   -3.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6292   -3.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6292   -5.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3417   -4.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2042   -5.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2042   -3.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0542   -3.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7417    0.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0250    0.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3375   -2.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7417   -0.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0542   -2.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3292   -1.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -4.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -3.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3042    0.0583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0542   -5.0667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0167    1.2958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7917   -2.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6167   -5.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7917   -5.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6167   -2.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7667   -3.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9792   -1.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0542   -5.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  4  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  6  2  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  7 16  1  0  0  0  0
  8  1  1  0  0  0  0
  9  3  1  0  0  0  0
 10 13  2  0  0  0  0
 11 10  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14  9  2  0  0  0  0
 15 12  2  0  0  0  0
 16 17  1  0  0  0  0
 17  8  1  0  0  0  0
 18 11  2  0  0  0  0
 19  6  1  0  0  0  0
 20 11  1  0  0  0  0
 21  8  1  0  0  0  0
 22  7  1  0  0  0  0
 23  7  1  0  0  0  0
 24  8  1  0  0  0  0
 25  9  1  0  0  0  0
 26 13  1  0  0  0  0
 27 19  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 29 30  0  0  0  0              1 V2000 
    0.5903    0.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5531    1.6841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5903    1.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5903   -4.5034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1242    0.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3048   -3.2659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3048    0.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1242    1.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3048    1.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8387    1.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8387    0.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0192    0.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0192    1.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5531    0.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2676    2.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9174   -0.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -0.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9174    2.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    2.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5531   -0.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2676    0.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8387   -1.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8387   -2.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1242   -2.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1242   -3.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5903   -2.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5903   -3.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5531    2.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2676    3.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
 10  2  1  0  0  0  0
 10 11  2  0  0  0  0
 13  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 14 20  2  0  0  0  0
 14 21  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16  7  1  0  0  0  0
 17  7  1  0  0  0  0
 18  9  1  0  0  0  0
 19  9  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27  4  2  0  0  0  0
 27  6  1  0  0  0  0
 28  2  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 28 29  0  0  0  0              1 V2000 
    2.9167   -3.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167   -4.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3417   -3.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6292   -3.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6292   -5.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3417   -4.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2042   -5.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2042   -3.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0542   -3.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7417    0.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0250    0.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3375   -2.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7417   -0.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0542   -2.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3292   -1.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -4.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -3.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3042    0.0583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0542   -5.0667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0167    1.2958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7917   -2.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6167   -5.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7917   -5.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6167   -2.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7667   -3.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9792   -1.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0542   -5.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -6.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  4  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  6  2  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  7 16  1  0  0  0  0
  8  1  1  0  0  0  0
  9  3  1  0  0  0  0
 10 13  2  0  0  0  0
 11 10  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14  9  2  0  0  0  0
 15 12  2  0  0  0  0
 16 17  1  0  0  0  0
 17  8  1  0  0  0  0
 18 11  2  0  0  0  0
 19  6  1  0  0  0  0
 20 11  1  0  0  0  0
 21  8  1  0  0  0  0
 22  7  1  0  0  0  0
 23  7  1  0  0  0  0
 24  8  1  0  0  0  0
 25  9  1  0  0  0  0
 26 13  1  0  0  0  0
 27 19  1  0  0  0  0
 28 27  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 31 36  0  0  0  0              1 V2000 
   -4.9080   -0.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2665    0.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1043   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5552   -0.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3520   -0.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8078    0.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1069    0.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5496    1.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2709    0.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8020    0.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0441    0.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0429    0.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7576   -0.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7558    1.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6656   -0.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3798    0.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0940   -0.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0951   -1.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3762   -1.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6649   -1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4711    0.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4718    0.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1869   -0.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9018    0.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8970    0.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1814    1.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6102    1.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3270    0.8687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6052    2.0986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8092   -1.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5237   -1.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  9  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  8  1  0  0  0  0
 11 12  2  0  0  0  0
 12 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 22  2  0  0  0  0
 14 11  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17  6  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 21 22  1  0  0  0  0
 21 14  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 21  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 21 24  0  0  0  0              1 V2000 
    1.6481   -0.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602   -0.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7405    0.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2087    0.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3966    0.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8648    1.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0527    1.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2276    0.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3042   -0.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1163    0.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0239   -0.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7882   -1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3201   -0.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0398    0.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911    0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3739    0.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446   -0.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6799   -1.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2660   -1.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527    0.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9055   -0.7255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 20  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  1  0  0  0
 14  8  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  6  0  0  0
 17 21  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 66 74  0  0  0  0              1 V2000 
   -0.9387   -4.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1921    4.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222    0.7440    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4844   -3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6478   -4.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2247   -4.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7391    3.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0200    2.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1622    3.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9387   -3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4531    2.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4844   -4.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6478   -5.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0200    1.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4731    4.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2247   -2.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2784   -2.9811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222    1.5679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7490    4.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4531    1.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9861    4.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3618   -5.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4081    1.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924   -2.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7391    1.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9561    2.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6990    1.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6990    3.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2197   -5.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3618   -4.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3855    3.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2784   -4.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7015   -2.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4181   -2.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4181    0.3245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8412    1.1535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288   -5.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0809   -5.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1283    5.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9610   -2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7577   -3.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4081    2.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6801   -1.9525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1283    6.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9011    0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0622   -3.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5430   -2.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3070   -1.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8412   -3.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9861    5.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7900   -5.6975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7001    5.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0709   -4.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4731    5.2481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0274    1.3881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9011   -0.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4092    5.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2634   -2.1023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2071    4.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4994   -2.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0200    3.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8473    5.1882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6801   -1.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8412    1.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3991   -2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3968    5.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 15  1  0  0  0  0
  2 59  1  1  0  0  0
  3 45  1  0  0  0  0
  4 16  1  0  0  0  0
  4 60  1  1  0  0  0
  5  1  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8 28  1  0  0  0  0
  8 61  1  1  0  0  0
  9 11  1  0  0  0  0
  9  2  1  0  0  0  0
 10  1  1  0  0  0  0
 10 34  1  1  0  0  0
 11  7  1  0  0  0  0
 12  6  1  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
 13 37  1  0  0  0  0
 14 27  1  6  0  0  0
 14  8  1  0  0  0  0
 15 19  1  0  0  0  0
 15 54  1  6  0  0  0
 16 10  1  0  0  0  0
 17  4  1  0  0  0  0
 17 24  1  0  0  0  0
 17 58  1  1  0  0  0
 17 41  1  0  0  0  0
 18  3  1  0  0  0  0
  7 19  1  1  0  0  0
 20 25  1  0  0  0  0
 20 55  1  6  0  0  0
 11 20  1  6  0  0  0
 21  2  1  0  0  0  0
 21 31  1  1  0  0  0
 22 13  2  0  0  0  0
 22 38  1  0  0  0  0
 23 18  1  0  0  0  0
 25 14  1  0  0  0  0
  9 26  1  1  0  0  0
 27 23  1  0  0  0  0
 28 42  1  0  0  0  0
  6 29  1  6  0  0  0
 30  5  1  0  0  0  0
 31 26  1  0  0  0  0
 12 32  1  1  0  0  0
 33 24  3  0  0  0  0
 35  3  2  0  0  0  0
 36  3  2  0  0  0  0
 37 29  1  0  0  0  0
 38 53  1  0  0  0  0
 39 57  1  0  0  0  0
 40 48  1  0  0  0  0
 41 32  1  0  0  0  0
 42 23  1  0  0  0  0
 43 40  1  0  0  0  0
 43 63  1  0  0  0  0
 44 39  2  0  0  0  0
 45 56  1  0  0  0  0
 46 34  2  0  0  0  0
 47 34  1  0  0  0  0
 48 47  2  0  0  0  0
 49 46  1  0  0  0  0
 49 40  2  0  0  0  0
 50 21  1  0  0  0  0
 50 66  1  6  0  0  0
 51 38  2  0  0  0  0
 52 50  1  0  0  0  0
 53 30  1  0  0  0  0
 56 63  1  0  0  0  0
 57 52  1  0  0  0  0
 62 39  1  0  0  0  0
 64 18  1  0  0  0  0
 65 43  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 62 70  0  0  0  0              1 V2000 
   -1.0538   -3.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9637    3.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3621   -2.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7641   -4.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3482   -4.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5200    2.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1903    2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9498    2.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0538   -2.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303    2.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3621   -3.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7687   -4.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2442    4.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2042    1.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3482   -2.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1467   -2.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5292    3.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303    1.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7483    3.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4744   -5.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8570   -2.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5061    1.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7344    2.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3482   -4.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9053    2.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4744   -3.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1615    3.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1467   -3.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5765   -1.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5412   -2.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0538   -5.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1893   -4.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9024    5.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9053    1.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0779   -1.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6342   -3.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7974   -1.5041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9024    6.0351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6666   -1.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1819   -3.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9618   -2.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4326   -1.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7623    4.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9088   -5.2366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4725    5.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1846   -4.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2581    4.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8152    1.0259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1828    4.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1328   -1.6434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9777    4.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3760   -1.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6248    2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2042    3.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6248    1.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6126    4.8095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0593   -0.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3351    1.1977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0593   -0.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6191   -1.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3398    0.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1634    5.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 13  1  0  0  0  0
  2 51  1  1  0  0  0
  3 15  1  0  0  0  0
  3 52  1  1  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7 25  1  0  0  0  0
  7 54  1  1  0  0  0
  8 10  1  0  0  0  0
  8  2  1  0  0  0  0
  9  1  1  0  0  0  0
  9 30  1  1  0  0  0
 10  6  1  0  0  0  0
 11  5  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 12 31  1  0  0  0  0
 13 17  1  0  0  0  0
 13 47  1  6  0  0  0
 14 34  1  6  0  0  0
 14  7  1  0  0  0  0
 15  9  1  0  0  0  0
 16  3  1  0  0  0  0
 16 21  1  0  0  0  0
 16 50  1  1  0  0  0
 16 36  1  0  0  0  0
  6 17  1  1  0  0  0
 18 22  1  0  0  0  0
 18 48  1  6  0  0  0
 10 18  1  6  0  0  0
 19  2  1  0  0  0  0
 19 27  1  1  0  0  0
 20 12  2  0  0  0  0
 20 32  1  0  0  0  0
 22 14  1  0  0  0  0
  8 23  1  1  0  0  0
  5 24  1  6  0  0  0
 25 53  1  0  0  0  0
 26  4  1  0  0  0  0
 27 23  1  0  0  0  0
 11 28  1  1  0  0  0
 29 21  3  0  0  0  0
 31 24  1  0  0  0  0
 32 46  1  0  0  0  0
 33 49  1  0  0  0  0
 34 55  1  0  0  0  0
 35 41  1  0  0  0  0
 36 28  1  0  0  0  0
 37 35  1  0  0  0  0
 37 59  1  0  0  0  0
 38 33  2  0  0  0  0
 39 30  2  0  0  0  0
 40 30  1  0  0  0  0
 41 40  2  0  0  0  0
 42 39  1  0  0  0  0
 42 35  2  0  0  0  0
 43 19  1  0  0  0  0
 43 62  1  6  0  0  0
 44 32  2  0  0  0  0
 45 43  1  0  0  0  0
 46 26  1  0  0  0  0
 49 45  1  0  0  0  0
 53 55  1  0  0  0  0
 55 58  1  0  0  0  0
 56 33  1  0  0  0  0
 57 59  1  0  0  0  0
 58 61  1  0  0  0  0
 60 37  1  0  0  0  0
 61 57  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 67 75  0  0  0  0              1 V2000 
    3.2292   -1.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0833    0.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3000   -0.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7042   -1.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7667   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1708    0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7083   -0.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1000    0.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2292   -0.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6333   -0.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3000   -1.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7042   -2.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6208    1.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7083   -0.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7667   -0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8917   -0.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1625    0.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6333   -0.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4875    1.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667   -2.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750    0.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4292   -0.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1792    0.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1708   -0.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083    0.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875    2.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7792   -2.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3458    1.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2458    0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667   -1.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1875    0.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8917   -1.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9625    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8833    2.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8750   -0.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875    2.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2375   -2.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7167   -0.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6375   -2.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2458   -0.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6292    1.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7000    1.0833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583    3.0208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8833    2.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6292    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792   -0.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3792   -1.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8125   -0.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2042    0.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4875    1.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1000   -2.6667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9583    2.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6375   -1.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6208    1.8208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1958   -1.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4208    1.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8792    0.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0708    1.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3125   -0.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7167    3.0208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7833   -0.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7833   -0.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7083    0.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3042   -0.9417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375   -0.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9333    2.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 19  1  0  0  0  0
  2 59  1  1  0  0  0
  3 15  1  0  0  0  0
  3 60  1  1  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6 17  1  1  0  0  0
  7  6  1  0  0  0  0
  7 64  1  1  0  0  0
  8  2  1  0  0  0  0
  8 25  1  1  0  0  0
  9  1  1  0  0  0  0
  9 35  1  1  0  0  0
 10  8  1  0  0  0  0
 10  6  1  0  0  0  0
 11  5  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 12 37  1  0  0  0  0
 13  2  1  0  0  0  0
 13 55  1  6  0  0  0
 14  7  1  0  0  0  0
 15  9  1  0  0  0  0
 16  3  1  0  0  0  0
 16 22  1  0  0  0  0
 16 58  1  1  0  0  0
 16 41  1  0  0  0  0
 17 13  1  0  0  0  0
 10 18  1  6  0  0  0
 18 56  1  6  0  0  0
 19 51  1  0  0  0  0
 19 31  1  1  0  0  0
 20 12  2  0  0  0  0
 20 39  1  0  0  0  0
 21 23  1  0  0  0  0
 23 38  1  0  0  0  0
 24 18  1  0  0  0  0
 14 24  1  6  0  0  0
 25 31  1  0  0  0  0
  5 27  1  6  0  0  0
 29  7  1  0  0  0  0
 30  4  1  0  0  0  0
 11 32  1  1  0  0  0
 33 22  3  0  0  0  0
 34 28  1  0  0  0  0
 36 26  1  0  0  0  0
 36 28  1  0  0  0  0
 36 46  1  6  0  0  0
 37 27  1  0  0  0  0
 38 49  1  0  0  0  0
 39 54  1  0  0  0  0
 40 14  1  0  0  0  0
 40 63  1  0  0  0  0
 41 32  1  0  0  0  0
 42 21  1  0  0  0  0
 43 21  2  0  0  0  0
 44 26  2  0  0  0  0
 45 34  2  0  0  0  0
 46 42  1  0  0  0  0
 47 35  2  0  0  0  0
 48 35  1  0  0  0  0
 49 48  2  0  0  0  0
 50 47  1  0  0  0  0
 50 38  2  0  0  0  0
 51 53  1  0  0  0  0
 51 67  1  6  0  0  0
 52 39  2  0  0  0  0
 53 57  1  0  0  0  0
 54 30  1  0  0  0  0
 57 34  1  0  0  0  0
 61 26  1  0  0  0  0
 62 29  1  0  0  0  0
 63 62  1  0  0  0  0
 63 65  1  6  0  0  0
 66 23  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 65 73  0  0  0  0              1 V2000 
   -0.1358   -4.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3279    4.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2877   -3.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8400   -4.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5785   -4.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1207    3.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8400    2.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3179    3.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1358   -3.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5936    2.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2877   -4.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8451   -5.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6087    4.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8400    2.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5785   -2.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0724   -2.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1157    4.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5936    2.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1177    4.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5492   -5.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9828    0.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8621   -0.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7817   -2.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8772   -1.9517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1207    1.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0975    3.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5785   -5.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5492    3.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5492   -4.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5352    3.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0724   -4.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918   -2.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6136   -2.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1307   -5.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2736    0.4225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1528   -2.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2736   -5.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2705    5.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5492    1.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9828    1.6699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5553   -3.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2736   -0.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8128    0.8451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217   -0.6640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585    2.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2605    6.5190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7394   -2.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2625   -3.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0372   -3.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5090   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328    5.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9979   -5.6941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8420    5.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2736   -4.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187    5.3319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1821    1.4889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585    2.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5613    5.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0674   -2.1026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3430    4.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3028   -2.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8400    3.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9848    5.2716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6015   -2.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5292    5.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 13  1  0  0  0  0
  2 60  1  1  0  0  0
  3 15  1  0  0  0  0
  3 61  1  1  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7 28  1  0  0  0  0
  7 62  1  1  0  0  0
  8 10  1  0  0  0  0
  8  2  1  0  0  0  0
  9  1  1  0  0  0  0
  9 33  1  1  0  0  0
 10  6  1  0  0  0  0
 11  5  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 12 34  1  0  0  0  0
 13 17  1  0  0  0  0
 13 55  1  6  0  0  0
 14 39  1  6  0  0  0
 14  7  1  0  0  0  0
 15  9  1  0  0  0  0
 16  3  1  0  0  0  0
 16 23  1  0  0  0  0
 16 59  1  1  0  0  0
 16 41  1  0  0  0  0
  6 17  1  1  0  0  0
 18 25  1  0  0  0  0
 18 56  1  6  0  0  0
 10 18  1  6  0  0  0
 19  2  1  0  0  0  0
 19 30  1  1  0  0  0
 20 12  2  0  0  0  0
 20 37  1  0  0  0  0
 21 35  1  0  0  0  0
 24 22  1  0  0  0  0
 24 36  1  0  0  0  0
 25 14  1  0  0  0  0
  8 26  1  1  0  0  0
  5 27  1  6  0  0  0
 28 57  1  0  0  0  0
 29  4  1  0  0  0  0
 30 26  1  0  0  0  0
 11 31  1  1  0  0  0
 32 23  3  0  0  0  0
 34 27  1  0  0  0  0
 35 42  1  0  0  0  0
 36 49  1  0  0  0  0
 37 54  1  0  0  0  0
 38 58  1  0  0  0  0
 39 45  1  0  0  0  0
 40 21  1  0  0  0  0
 41 31  1  0  0  0  0
 42 22  1  0  0  0  0
 43 21  2  0  0  0  0
 44 22  2  0  0  0  0
 45 40  1  0  0  0  0
 46 38  2  0  0  0  0
 47 33  2  0  0  0  0
 48 33  1  0  0  0  0
 49 48  2  0  0  0  0
 50 47  1  0  0  0  0
 50 36  2  0  0  0  0
 51 19  1  0  0  0  0
 51 65  1  6  0  0  0
 52 37  2  0  0  0  0
 53 51  1  0  0  0  0
 54 29  1  0  0  0  0
 57 45  1  0  0  0  0
 58 53  1  0  0  0  0
 63 38  1  0  0  0  0
 64 24  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 61 69  0  0  0  0              1 V2000 
   -0.7000   -3.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4792    3.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6542   -2.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3708   -3.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0250   -3.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1000    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5833    2.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4542    2.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7000   -2.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7792    2.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6542   -3.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3708   -4.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    3.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5833    1.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0250   -1.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4042   -2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1042    3.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7792    1.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292    3.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0500   -4.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0792   -1.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2042    2.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0125   -4.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2625    2.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0458   -3.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6042    2.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4042   -3.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7542   -1.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1583   -2.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6958   -4.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7250   -4.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2625    4.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2625    0.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6208   -1.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8542   -2.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   -1.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2625    5.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7708   -2.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2750   -1.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0000   -1.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000   -2.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292    4.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4083   -4.6792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9042    4.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7208   -3.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    4.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3375    0.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5875    4.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3917   -1.2667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4917    3.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6667   -1.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9375    2.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9375    1.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5833    2.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9417    4.2667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6208    0.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6208    0.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2958   -0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9833   -1.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6667    4.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 13  1  0  0  0  0
  2 51  1  1  0  0  0
  3 15  1  0  0  0  0
  3 52  1  1  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7 25  1  0  0  0  0
  7 55  1  1  0  0  0
  8 10  1  0  0  0  0
  8  2  1  0  0  0  0
  9  1  1  0  0  0  0
  9 30  1  1  0  0  0
 10  6  1  0  0  0  0
 11  5  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 12 31  1  0  0  0  0
 13 17  1  0  0  0  0
 13 47  1  6  0  0  0
 14 34  1  6  0  0  0
 14  7  1  0  0  0  0
 15  9  1  0  0  0  0
 16  3  1  0  0  0  0
 16 21  1  0  0  0  0
 16 50  1  1  0  0  0
 16 36  1  0  0  0  0
  6 17  1  1  0  0  0
 18 22  1  0  0  0  0
 18 48  1  6  0  0  0
 10 18  1  6  0  0  0
 19  2  1  0  0  0  0
 19 27  1  1  0  0  0
 20 12  2  0  0  0  0
 20 32  1  0  0  0  0
 22 14  1  0  0  0  0
  8 23  1  1  0  0  0
  5 24  1  6  0  0  0
 25 53  1  0  0  0  0
 26  4  1  0  0  0  0
 27 23  1  0  0  0  0
 11 28  1  1  0  0  0
 29 21  3  0  0  0  0
 31 24  1  0  0  0  0
 32 46  1  0  0  0  0
 33 49  1  0  0  0  0
 34 54  1  0  0  0  0
 35 41  1  0  0  0  0
 36 28  1  0  0  0  0
 37 35  1  0  0  0  0
 38 33  2  0  0  0  0
 39 30  2  0  0  0  0
 40 30  1  0  0  0  0
 41 40  2  0  0  0  0
 42 39  1  0  0  0  0
 42 35  2  0  0  0  0
 43 19  1  0  0  0  0
 43 61  1  6  0  0  0
 44 32  2  0  0  0  0
 45 43  1  0  0  0  0
 46 26  1  0  0  0  0
 49 45  1  0  0  0  0
 53 54  1  0  0  0  0
 54 57  1  0  0  0  0
 56 33  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 37  1  0  0  0  0
 60 37  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 65 73  0  0  0  0              1 V2000 
    0.4750   -3.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5917    3.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6792   -2.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1333   -3.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0750   -3.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6458    2.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2500    2.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5667    2.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4750   -2.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0375    2.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6792   -3.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1333   -4.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2500    1.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0208    3.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0750   -2.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3500   -2.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6458    3.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0375    1.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2625    3.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7375   -4.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0833    1.2625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4625    1.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9542   -2.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6458    1.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2417    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0833    0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8583    1.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8583    2.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0792   -4.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7333   -3.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6042    2.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3500   -3.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5560   -1.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0625   -2.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4750   -4.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3458   -4.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0875    4.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458   -1.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7625   -2.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4625    2.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8583   -1.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6875    0.2083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0792    5.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0458   -1.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4833   -2.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1458   -2.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7000   -1.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2667    4.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9583   -4.7292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8750    4.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3375   -3.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0208    4.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4625    1.1125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4792    4.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3375   -1.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6000    3.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6917   -1.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2500    3.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6917    4.3292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4625    0.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6875    1.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4625   -0.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8583   -0.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458   -2.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7625    4.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 14  1  0  0  0  0
  2 56  1  1  0  0  0
  3 15  1  0  0  0  0
  3 57  1  1  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7 28  1  0  0  0  0
  7 58  1  1  0  0  0
  8 10  1  0  0  0  0
  8  2  1  0  0  0  0
  9  1  1  0  0  0  0
  9 34  1  1  0  0  0
 10  6  1  0  0  0  0
 11  5  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 12 35  1  0  0  0  0
 13 27  1  6  0  0  0
 13  7  1  0  0  0  0
 14 17  1  0  0  0  0
 14 52  1  6  0  0  0
 15  9  1  0  0  0  0
 16  3  1  0  0  0  0
 16 23  1  0  0  0  0
 16 55  1  1  0  0  0
 16 39  1  0  0  0  0
  6 17  1  1  0  0  0
 18 24  1  0  0  0  0
 18 53  1  6  0  0  0
 10 18  1  6  0  0  0
 19  2  1  0  0  0  0
 19 31  1  1  0  0  0
 20 12  2  0  0  0  0
 20 36  1  0  0  0  0
 21 26  1  0  0  0  0
 22 21  1  0  0  0  0
 24 13  1  0  0  0  0
  8 25  1  1  0  0  0
 26 60  1  0  0  0  0
 27 22  1  0  0  0  0
 28 40  1  0  0  0  0
  5 29  1  6  0  0  0
 30  4  1  0  0  0  0
 31 25  1  0  0  0  0
 11 32  1  1  0  0  0
 33 23  3  0  0  0  0
 35 29  1  0  0  0  0
 36 51  1  0  0  0  0
 37 54  1  0  0  0  0
 38 46  1  0  0  0  0
 39 32  1  0  0  0  0
 40 22  1  0  0  0  0
 41 38  1  0  0  0  0
 42 26  2  0  0  0  0
 43 37  2  0  0  0  0
 44 34  2  0  0  0  0
 45 34  1  0  0  0  0
 46 45  2  0  0  0  0
 47 44  1  0  0  0  0
 47 38  2  0  0  0  0
 48 19  1  0  0  0  0
 48 65  1  6  0  0  0
 49 36  2  0  0  0  0
 50 48  1  0  0  0  0
 51 30  1  0  0  0  0
 54 50  1  0  0  0  0
 59 37  1  0  0  0  0
 60 62  1  0  0  0  0
 61 21  1  0  0  0  0
 62 63  1  0  0  0  0
 63 41  1  0  0  0  0
 64 41  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 65 73  0  0  0  0              1 V2000 
   -0.0388   -3.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2805    3.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3873   -3.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421   -4.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6743   -4.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1697    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8828    2.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2563    3.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0388   -3.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5433    2.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3873   -3.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421   -5.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8876    1.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5578    4.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6743   -2.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1731   -2.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0267    0.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1697    3.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5433    1.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0663    4.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0218    1.4261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4552   -5.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3088    1.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8861   -2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1746    1.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0421    2.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5958    1.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5958    3.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6839   -5.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4503   -3.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4738    3.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1731   -4.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5991   -1.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5190   -2.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0242   -5.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1682   -5.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2103    5.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0518   -2.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6533   -3.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3137    0.1892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3088    2.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7745   -1.7753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7494    0.1988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2103    6.2621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6403   -1.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641   -3.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9305   -3.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4066   -1.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0712    5.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8812   -5.5054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7842    5.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1633   -4.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5724    5.0930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1205    1.2514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4973    5.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1585   -1.9111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2854    4.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3970   -2.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8876    3.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9233    5.0397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7494   -0.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7398    1.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7745   -0.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4924   -2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4746    5.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 14  1  0  0  0  0
  2 57  1  1  0  0  0
  3 15  1  0  0  0  0
  3 58  1  1  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7 28  1  0  0  0  0
  7 59  1  1  0  0  0
  8 10  1  0  0  0  0
  8  2  1  0  0  0  0
  9  1  1  0  0  0  0
  9 34  1  1  0  0  0
 10  6  1  0  0  0  0
 11  5  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 12 35  1  0  0  0  0
 13 27  1  6  0  0  0
 13  7  1  0  0  0  0
 14 18  1  0  0  0  0
 14 53  1  6  0  0  0
 15  9  1  0  0  0  0
 16  3  1  0  0  0  0
 16 24  1  0  0  0  0
 16 56  1  1  0  0  0
 16 39  1  0  0  0  0
 17 43  1  0  0  0  0
  6 18  1  1  0  0  0
 19 25  1  0  0  0  0
 19 54  1  6  0  0  0
 10 19  1  6  0  0  0
 20  2  1  0  0  0  0
 20 31  1  1  0  0  0
 21 17  1  0  0  0  0
 22 12  2  0  0  0  0
 22 36  1  0  0  0  0
 23 21  1  0  0  0  0
 25 13  1  0  0  0  0
  8 26  1  1  0  0  0
 27 23  1  0  0  0  0
 28 41  1  0  0  0  0
  5 29  1  6  0  0  0
 30  4  1  0  0  0  0
 31 26  1  0  0  0  0
 11 32  1  1  0  0  0
 33 24  3  0  0  0  0
 35 29  1  0  0  0  0
 36 52  1  0  0  0  0
 37 55  1  0  0  0  0
 38 47  1  0  0  0  0
 39 32  1  0  0  0  0
 40 17  2  0  0  0  0
 41 23  1  0  0  0  0
 42 38  1  0  0  0  0
 42 63  1  0  0  0  0
 43 61  1  0  0  0  0
 44 37  2  0  0  0  0
 45 34  2  0  0  0  0
 46 34  1  0  0  0  0
 47 46  2  0  0  0  0
 48 45  1  0  0  0  0
 48 38  2  0  0  0  0
 49 20  1  0  0  0  0
 49 65  1  6  0  0  0
 50 36  2  0  0  0  0
 51 49  1  0  0  0  0
 52 30  1  0  0  0  0
 55 51  1  0  0  0  0
 60 37  1  0  0  0  0
 61 63  1  0  0  0  0
 62 21  1  0  0  0  0
 64 42  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 33 37  0  0  0  0              1 V2000 
    0.3292   -0.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7417    0.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3833   -1.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0292   -1.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292    0.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7417   -0.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3833   -2.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0292    0.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5292    0.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0958   -2.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4708    1.7833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2583    2.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0417   -2.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0833   -0.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5292   -1.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1167    0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3833    0.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292   -2.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7708    1.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8083   -2.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0167   -0.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8458    3.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3458    1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1208    0.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8083    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0458    1.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5208   -2.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7958   -1.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7417    1.0833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7417    0.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1833    1.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333    2.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0
  2 31  1  1  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  5 18  1  1  0  0  0
  6  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7 19  1  0  0  0  0
  8  5  1  0  0  0  0
  9  2  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  1  0  0  0
  9 22  1  0  0  0  0
 10  7  2  0  0  0  0
 10 21  1  0  0  0  0
 12 20  1  0  0  0  0
 13 12  1  0  0  0  0
  4 14  1  6  0  0  0
 15  3  1  0  0  0  0
  6 16  1  1  0  0  0
 17 11  3  0  0  0  0
 19 14  1  0  0  0  0
 20 26  2  0  0  0  0
 21 29  1  0  0  0  0
 22 16  1  0  0  0  0
 23 13  2  0  0  0  0
 24 18  1  0  0  0  0
 25 18  2  0  0  0  0
 26 25  1  0  0  0  0
 27 24  2  0  0  0  0
 27 20  1  0  0  0  0
 28 21  2  0  0  0  0
 29 15  1  0  0  0  0
 32 12  1  0  0  0  0
 33 13  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 64 72  0  0  0  0              1 V2000 
   -0.1958   -4.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2701    4.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2249   -3.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8985   -4.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5171   -4.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1757    3.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8885    2.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550    3.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1958   -3.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5322    2.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2249   -4.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8985   -5.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5572    4.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8985    2.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5171   -2.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0080   -2.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1757    4.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5322    2.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0532    4.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6063   -5.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7158   -2.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0370    0.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1807    1.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0381    3.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5271   -5.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6063    3.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6063   -4.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4698    3.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0080   -4.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4304   -2.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6726   -2.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1907   -5.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3192   -5.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2068    5.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6063    1.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2087   -2.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4899   -3.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0270    1.6515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9316   -1.9628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8553    0.8383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3142    2.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2017    6.4908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3192    0.4166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7931   -2.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3202   -3.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0883   -3.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5662   -1.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0683    5.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0370   -5.6977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7861    5.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3192   -4.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5572    5.3212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1195    1.4708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3142    2.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4939    5.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0080   -2.1134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2801    4.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2400   -2.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8985    3.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9146    5.2459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3192   -0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9066   -0.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6445   -2.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4659    5.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 13  1  0  0  0  0
  2 57  1  1  0  0  0
  3 15  1  0  0  0  0
  3 58  1  1  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7 26  1  0  0  0  0
  7 59  1  1  0  0  0
  8 10  1  0  0  0  0
  8  2  1  0  0  0  0
  9  1  1  0  0  0  0
  9 31  1  1  0  0  0
 10  6  1  0  0  0  0
 11  5  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 12 32  1  0  0  0  0
 13 17  1  0  0  0  0
 13 52  1  6  0  0  0
 14 35  1  6  0  0  0
 14  7  1  0  0  0  0
 15  9  1  0  0  0  0
 16  3  1  0  0  0  0
 16 21  1  0  0  0  0
 16 56  1  1  0  0  0
 16 37  1  0  0  0  0
  6 17  1  1  0  0  0
 18 23  1  0  0  0  0
 18 53  1  6  0  0  0
 10 18  1  6  0  0  0
 19  2  1  0  0  0  0
 19 28  1  1  0  0  0
 20 12  2  0  0  0  0
 20 33  1  0  0  0  0
 22 43  1  0  0  0  0
 23 14  1  0  0  0  0
  8 24  1  1  0  0  0
  5 25  1  6  0  0  0
 26 54  1  0  0  0  0
 27  4  1  0  0  0  0
 28 24  1  0  0  0  0
 11 29  1  1  0  0  0
 30 21  3  0  0  0  0
 32 25  1  0  0  0  0
 33 51  1  0  0  0  0
 34 55  1  0  0  0  0
 35 41  1  0  0  0  0
 36 46  1  0  0  0  0
 37 29  1  0  0  0  0
 38 22  1  0  0  0  0
 39 36  1  0  0  0  0
 39 62  1  0  0  0  0
 40 22  2  0  0  0  0
 41 38  1  0  0  0  0
 42 34  2  0  0  0  0
 43 61  1  0  0  0  0
 44 31  2  0  0  0  0
 45 31  1  0  0  0  0
 46 45  2  0  0  0  0
 47 44  1  0  0  0  0
 47 36  2  0  0  0  0
 48 19  1  0  0  0  0
 48 64  1  6  0  0  0
 49 33  2  0  0  0  0
 50 48  1  0  0  0  0
 51 27  1  0  0  0  0
 54 41  1  0  0  0  0
 55 50  1  0  0  0  0
 60 34  1  0  0  0  0
 61 62  1  0  0  0  0
 63 39  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 65 73  0  0  0  0              1 V2000 
   -1.1458   -3.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1542    2.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2375   -2.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8250   -3.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4583   -3.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2458    2.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9375    1.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1375    2.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1458   -2.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4417    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2375   -3.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8333   -4.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4667    3.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9458    0.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4583   -2.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9917   -2.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2375    2.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4417    0.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9167    3.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5208   -4.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6792   -1.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2500    0.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9000    1.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500   -4.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6250    2.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5125   -3.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3125    2.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9917   -3.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3750   -1.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6083   -2.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    4.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1458   -4.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9417    4.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2083   -4.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6250    0.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1000   -1.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4625   -2.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6875    3.9833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7958   -1.3292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    5.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6375    4.5417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7250   -1.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2333   -2.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9833   -2.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9250    3.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9083   -4.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6167    4.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2542    4.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -3.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4667    4.0292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0125    0.3083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3042    3.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9875   -1.4542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1667    3.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2417   -1.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3208    1.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3208    0.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9458    2.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9417    3.3583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0083    0.4833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0125   -0.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7875   -0.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4875   -1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3500    4.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 13  1  0  0  0  0
  2 55  1  1  0  0  0
  3 15  1  0  0  0  0
  3 56  1  1  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7 25  1  0  0  0  0
  7 59  1  1  0  0  0
  8 10  1  0  0  0  0
  8  2  1  0  0  0  0
  9  1  1  0  0  0  0
  9 30  1  1  0  0  0
 10  6  1  0  0  0  0
 11  5  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 12 32  1  0  0  0  0
 13 17  1  0  0  0  0
 13 51  1  6  0  0  0
 14 35  1  6  0  0  0
 14  7  1  0  0  0  0
 15  9  1  0  0  0  0
 16  3  1  0  0  0  0
 16 21  1  0  0  0  0
 16 54  1  1  0  0  0
 16 37  1  0  0  0  0
  6 17  1  1  0  0  0
 18 22  1  0  0  0  0
 18 52  1  6  0  0  0
 10 18  1  6  0  0  0
 19  2  1  0  0  0  0
 19 27  1  1  0  0  0
 20 12  2  0  0  0  0
 20 34  1  0  0  0  0
 22 14  1  0  0  0  0
  8 23  1  1  0  0  0
  5 24  1  6  0  0  0
 25 57  1  0  0  0  0
 26  4  1  0  0  0  0
 27 23  1  0  0  0  0
 11 28  1  1  0  0  0
 29 21  3  0  0  0  0
 31 53  1  0  0  0  0
 32 24  1  0  0  0  0
 33 49  1  0  0  0  0
 34 50  1  0  0  0  0
 35 58  1  0  0  0  0
 36 44  1  0  0  0  0
 37 28  1  0  0  0  0
 38 31  1  0  0  0  0
 39 36  1  0  0  0  0
 40 31  2  0  0  0  0
 41 33  2  0  0  0  0
 42 30  2  0  0  0  0
 43 30  1  0  0  0  0
 44 43  2  0  0  0  0
 45 42  1  0  0  0  0
 45 36  2  0  0  0  0
 46 19  1  0  0  0  0
 46 65  1  6  0  0  0
 47 34  2  0  0  0  0
 48 46  1  0  0  0  0
 49 38  1  0  0  0  0
 50 26  1  0  0  0  0
 53 48  1  0  0  0  0
 57 58  1  0  0  0  0
 58 61  1  0  0  0  0
 60 33  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 39  1  0  0  0  0
 64 39  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 67 75  0  0  0  0              1 V2000 
   -1.3208   -3.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9667    2.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0500   -2.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0083   -3.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6458   -3.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4208    2.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1125    1.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9542    1.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7667    3.2958    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3208   -2.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2667    1.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0500   -3.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0083   -4.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2792    3.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250    0.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6458   -2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8125   -2.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4208    2.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2667    0.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7292    3.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7000   -5.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5042   -1.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4375    0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7167    1.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6333   -4.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8083    2.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6875   -3.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1292    2.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8125   -3.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917   -1.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7667    4.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7958   -2.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3542    2.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5292    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3208   -5.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8167    4.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3958   -4.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8083    0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2833   -1.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2792   -3.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9708   -1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3250    2.7208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8167    5.1042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9125   -1.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4083   -2.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1625   -2.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6500   -1.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7417    3.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0833   -5.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5042    3.9083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4375    4.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3833   -3.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    3.9708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.2458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1250    3.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -1.5292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0792    4.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9792    3.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0625   -1.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4958    1.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4958    0.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250    2.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1833    0.4083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -0.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9708   -0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6750   -1.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1625    4.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 14  1  0  0  0  0
  2 58  1  1  0  0  0
  3 16  1  0  0  0  0
  3 59  1  1  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7 26  1  0  0  0  0
  7 62  1  1  0  0  0
  8 11  1  0  0  0  0
  8  2  1  0  0  0  0
  9 31  1  0  0  0  0
 10  1  1  0  0  0  0
 10 32  1  1  0  0  0
 11  6  1  0  0  0  0
 12  5  1  0  0  0  0
 12  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13 35  1  0  0  0  0
 14 18  1  0  0  0  0
 14 53  1  6  0  0  0
 15 38  1  6  0  0  0
 15  7  1  0  0  0  0
 16 10  1  0  0  0  0
 17  3  1  0  0  0  0
 17 22  1  0  0  0  0
 17 56  1  1  0  0  0
 17 40  1  0  0  0  0
  6 18  1  1  0  0  0
 19 23  1  0  0  0  0
 19 54  1  6  0  0  0
 11 19  1  6  0  0  0
 20  2  1  0  0  0  0
 20 28  1  1  0  0  0
 21 13  2  0  0  0  0
 21 37  1  0  0  0  0
 23 15  1  0  0  0  0
  8 24  1  1  0  0  0
  5 25  1  6  0  0  0
 26 60  1  0  0  0  0
 27  4  1  0  0  0  0
 28 24  1  0  0  0  0
 12 29  1  1  0  0  0
 30 22  3  0  0  0  0
 31 57  1  0  0  0  0
 33  9  2  0  0  0  0
 34  9  2  0  0  0  0
 35 25  1  0  0  0  0
 36 55  1  0  0  0  0
 37 52  1  0  0  0  0
 38 61  1  0  0  0  0
 39 46  1  0  0  0  0
 40 29  1  0  0  0  0
 41 39  1  0  0  0  0
 42  9  1  0  0  0  0
 43 36  2  0  0  0  0
 44 32  2  0  0  0  0
 45 32  1  0  0  0  0
 46 45  2  0  0  0  0
 47 44  1  0  0  0  0
 47 39  2  0  0  0  0
 48 20  1  0  0  0  0
 48 67  1  6  0  0  0
 49 37  2  0  0  0  0
 50 36  1  0  0  0  0
 51 48  1  0  0  0  0
 52 27  1  0  0  0  0
 55 51  1  0  0  0  0
 57 50  1  0  0  0  0
 60 61  1  0  0  0  0
 61 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 41  1  0  0  0  0
 66 41  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 62 70  0  0  0  0              1 V2000 
    0.1167   -3.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3250    2.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6542    3.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4167   -2.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5333   -3.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6708    2.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667   -3.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6417    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3333    1.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1167   -2.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0208    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4167   -3.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5458   -4.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0208    1.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1292   -2.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6708    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6833    0.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3792    3.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1875   -4.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9833    0.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7917   -1.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3542    2.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9833    2.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667   -4.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1833   -3.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7542    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1292   -3.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4500   -1.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3250   -2.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1167   -4.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8458   -4.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3542    4.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7458   -1.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875   -2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6333    1.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.2625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6333    2.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3542    5.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9208   -2.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4458   -1.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1458   -1.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6333   -2.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3917    4.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083   -4.6917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0417    4.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8458   -3.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.3417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5167    0.8083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7000    4.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1292   -1.3917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3333    2.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6667    3.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -1.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0125    4.2792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2875    1.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9875    0.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7583   -0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3875   -0.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0583   -1.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8375    4.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  9  1  0  0  0  0
  2 53  1  1  0  0  0
  2 25  1  0  0  0  0
  3  8  1  0  0  0  0
  3 54  1  1  0  0  0
  4 15  1  0  0  0  0
  4 55  1  1  0  0  0
  5  1  2  0  0  0  0
  6  2  1  0  0  0  0
  6 11  1  0  0  0  0
  7  1  1  0  0  0  0
  8 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10  1  1  0  0  0  0
 10 31  1  1  0  0  0
 11 16  1  6  0  0  0
 12  7  1  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
 13 32  1  0  0  0  0
 14 18  1  0  0  0  0
 14 49  1  6  0  0  0
 14  3  1  0  0  0  0
 15 10  1  0  0  0  0
 16 19  1  0  0  0  0
 16 50  1  6  0  0  0
 17  4  1  0  0  0  0
 17 23  1  0  0  0  0
 17 52  1  1  0  0  0
 17 36  1  0  0  0  0
  6 18  1  1  0  0  0
  9 19  1  6  0  0  0
 20  3  1  0  0  0  0
 20 28  1  1  0  0  0
 21 13  2  0  0  0  0
 21 33  1  0  0  0  0
 22 58  1  1  0  0  0
  8 24  1  1  0  0  0
 25 39  1  0  0  0  0
  7 26  1  6  0  0  0
 27  5  1  0  0  0  0
 28 24  1  0  0  0  0
 12 29  1  1  0  0  0
 30 23  3  0  0  0  0
 32 26  1  0  0  0  0
 33 48  1  0  0  0  0
 34 51  1  0  0  0  0
 35 43  1  0  0  0  0
 36 29  1  0  0  0  0
 37 22  1  0  0  0  0
 37 57  1  6  0  0  0
 38 35  1  0  0  0  0
 39 37  1  0  0  0  0
 40 34  2  0  0  0  0
 41 31  2  0  0  0  0
 42 31  1  0  0  0  0
 43 42  2  0  0  0  0
 44 41  1  0  0  0  0
 44 35  2  0  0  0  0
 45 20  1  0  0  0  0
 45 62  1  6  0  0  0
 46 33  2  0  0  0  0
 47 45  1  0  0  0  0
 48 27  1  0  0  0  0
 51 47  1  0  0  0  0
 56 34  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 38  1  0  0  0  0
 61 38  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 65 73  0  0  0  0              1 V2000 
    1.2000   -3.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5333    3.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4167   -2.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5917   -3.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8042   -3.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7708    2.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3833    2.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5458    2.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2000   -2.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1583    2.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4167   -3.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5917   -4.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1458    3.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3958    1.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8042   -2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1583    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1000   -2.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7708    3.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1500    3.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1625    0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0208   -4.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1583   -0.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7042   -2.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1583   -1.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7833    1.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1292    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6583    1.1083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8167   -4.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9958    2.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0208   -3.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5042    2.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1000   -3.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3167   -1.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7792   -2.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2000   -4.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1625   -0.1125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5458   -1.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6375   -4.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9958    1.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5125   -2.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7833   -0.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4750    0.4208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5500   -0.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9917    5.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2292   -2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792   -1.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4333   -2.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0167   -1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1542    4.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2500   -4.6917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7750    4.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6333   -3.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1375    4.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3792    4.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0792   -1.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5208    3.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292   -1.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6083    2.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6083    1.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3958    3.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125    4.3542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2208    1.2583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7708   -1.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583    4.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0
  2 57  1  1  0  0  0
  3 15  1  0  0  0  0
  3 58  1  1  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7 14  1  0  0  0  0
  7 61  1  1  0  0  0
  8 10  1  0  0  0  0
  9  1  1  0  0  0  0
  9 34  1  1  0  0  0
 10 16  1  6  0  0  0
 11  5  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 12 35  1  0  0  0  0
 13  2  1  0  0  0  0
 13 54  1  6  0  0  0
 14 25  1  6  0  0  0
 15  9  1  0  0  0  0
 16 27  1  6  0  0  0
 17  3  1  0  0  0  0
 17 23  1  0  0  0  0
 17 56  1  1  0  0  0
 17 41  1  0  0  0  0
  6 18  1  1  0  0  0
 18 13  1  0  0  0  0
 19  2  1  0  0  0  0
 19 31  1  1  0  0  0
 20 36  1  0  0  0  0
 21 12  2  0  0  0  0
 21 38  1  0  0  0  0
 22 24  1  0  0  0  0
 24 37  1  0  0  0  0
 25 16  1  0  0  0  0
  8 26  1  1  0  0  0
 27 20  1  0  0  0  0
  5 28  1  6  0  0  0
 29  7  1  0  0  0  0
 29 59  1  0  0  0  0
 30  4  1  0  0  0  0
 31 26  1  0  0  0  0
 11 32  1  1  0  0  0
 33 23  3  0  0  0  0
 35 28  1  0  0  0  0
 36 42  1  0  0  0  0
 37 49  1  0  0  0  0
 38 53  1  0  0  0  0
 39 55  1  0  0  0  0
 40 14  1  0  0  0  0
 41 32  1  0  0  0  0
 42 22  1  0  0  0  0
 43 20  2  0  0  0  0
 44 22  2  0  0  0  0
 45 39  2  0  0  0  0
 46 34  2  0  0  0  0
 47 34  1  0  0  0  0
 48 46  1  0  0  0  0
 48 37  2  0  0  0  0
 49 47  2  0  0  0  0
 50 19  1  0  0  0  0
 50 65  1  6  0  0  0
 51 38  2  0  0  0  0
 52 50  1  0  0  0  0
 53 30  1  0  0  0  0
 55 52  1  0  0  0  0
 59 60  1  0  0  0  0
 60 40  1  0  0  0  0
 62 39  1  0  0  0  0
 63 60  1  0  0  0  0
 64 24  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 64 72  0  0  0  0              1 V2000 
    1.1917   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5333    3.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4167   -2.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5792   -3.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8000   -3.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7833    2.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3958    2.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5583    2.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1917   -2.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1625    2.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4167   -3.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5792   -4.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1458    3.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3958    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8000   -2.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1625    1.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0792   -2.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7708    3.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1417    3.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0333   -4.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1708    0.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7000   -2.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7833    1.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1250    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6625    1.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8042   -4.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0083    2.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0250   -3.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917    2.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0792   -3.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3125   -1.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7792   -2.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1917   -4.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6458   -4.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9875    4.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0083    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5458   -1.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5042   -2.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1625   -1.4917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4875    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9875    5.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1833   -0.1167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6667   -1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2167   -2.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042   -1.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4458   -2.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1417    4.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2625   -4.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542    4.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6458   -3.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1458    4.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3750    4.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0792   -1.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5208    3.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250   -1.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6208    2.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6208    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3958    3.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    4.3542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7875   -0.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2333    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1625   -0.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7833   -1.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3625    4.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0
  2 54  1  1  0  0  0
  3 15  1  0  0  0  0
  3 55  1  1  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7 14  1  0  0  0  0
  7 58  1  1  0  0  0
  8 10  1  0  0  0  0
  9  1  1  0  0  0  0
  9 32  1  1  0  0  0
 10 16  1  6  0  0  0
 11  5  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 12 33  1  0  0  0  0
 13  2  1  0  0  0  0
 13 51  1  6  0  0  0
 14 23  1  6  0  0  0
 15  9  1  0  0  0  0
 16 25  1  6  0  0  0
 17  3  1  0  0  0  0
 17 22  1  0  0  0  0
 17 53  1  1  0  0  0
 17 38  1  0  0  0  0
  6 18  1  1  0  0  0
 18 13  1  0  0  0  0
 19  2  1  0  0  0  0
 19 29  1  1  0  0  0
 20 12  2  0  0  0  0
 20 34  1  0  0  0  0
 21 42  1  0  0  0  0
 23 16  1  0  0  0  0
  8 24  1  1  0  0  0
 25 21  1  0  0  0  0
  5 26  1  6  0  0  0
 27  7  1  0  0  0  0
 27 56  1  0  0  0  0
 28  4  1  0  0  0  0
 29 24  1  0  0  0  0
 11 30  1  1  0  0  0
 31 22  3  0  0  0  0
 33 26  1  0  0  0  0
 34 50  1  0  0  0  0
 35 52  1  0  0  0  0
 36 14  1  0  0  0  0
 37 46  1  0  0  0  0
 38 30  1  0  0  0  0
 39 37  1  0  0  0  0
 40 21  2  0  0  0  0
 41 35  2  0  0  0  0
 42 60  1  0  0  0  0
 43 32  2  0  0  0  0
 44 32  1  0  0  0  0
 45 43  1  0  0  0  0
 45 37  2  0  0  0  0
 46 44  2  0  0  0  0
 47 19  1  0  0  0  0
 47 64  1  6  0  0  0
 48 34  2  0  0  0  0
 49 47  1  0  0  0  0
 50 28  1  0  0  0  0
 52 49  1  0  0  0  0
 56 57  1  0  0  0  0
 57 36  1  0  0  0  0
 59 35  1  0  0  0  0
 60 62  1  0  0  0  0
 61 57  1  0  0  0  0
 62 39  1  0  0  0  0
 63 39  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 29 33  0  0  0  0              1 V2000 
    3.7496    1.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1983    1.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6286   -0.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1983   -0.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9042   -0.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3723    1.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7496   -0.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4740    1.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    2.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6325    0.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1992   -0.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3630    2.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4017    3.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7059    4.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2773   -4.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2323   -5.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1992   -2.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9042   -3.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6286   -2.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3723   -3.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3723   -0.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9605    5.3861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2756    4.0395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3105   -5.3099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2326   -3.0452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2914   -3.1988    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  1  0  0  0
  4 11  1  1  0  0  0
  4 20  1  0  0  0  0
  4 24  1  0  0  0  0
  5  8  1  1  0  0  0
  6  4  1  0  0  0  0
  6 12  1  0  0  0  0
  7  2  1  0  0  0  0
  8  1  1  0  0  0  0
  9  1  1  1  0  0  0
  9 26  1  0  0  0  0
 12 18  1  0  0  0  0
 13  9  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 25  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  2  0  0  0  0
 16 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  6  0  0  0
 22 29  1  6  0  0  0
 23  5  1  0  0  0  0
 23 24  1  0  0  0  0
 24  7  1  1  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 28 29  0  0  0  0              1 V2000 
   -2.4044  -24.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6880  -24.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6909  -23.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4062  -22.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1193  -24.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1151  -23.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8218  -22.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5370  -23.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5411  -24.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8300  -24.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9779  -22.7811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2619  -23.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4510  -22.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1670  -23.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8799  -22.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5959  -23.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8768  -21.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3089  -22.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0249  -23.1748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3057  -21.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9811  -21.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2681  -21.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5417  -22.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1010  -22.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5500  -24.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1187  -24.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2713  -20.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9729  -24.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 21  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 21 22  1  0  0  0  0
 22 27  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 29 30  0  0  0  0              1 V2000 
    9.5622  -24.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2787  -23.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2758  -23.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5604  -22.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8474  -23.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8515  -23.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1449  -22.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4296  -23.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4255  -23.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1367  -24.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9887  -22.7520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7047  -23.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4177  -22.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1337  -23.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8466  -22.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5626  -23.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8435  -21.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2755  -22.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9915  -23.1456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2724  -21.9108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9856  -21.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6985  -21.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250  -22.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8657  -22.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4167  -24.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8480  -24.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6954  -20.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9914  -24.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7052  -23.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 21  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 21 22  1  0  0  0  0
 22 27  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 27 29  0  0  0  0              1 V2000 
    7.3116    2.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5963    1.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5922    0.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3033    0.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5917    2.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0324    2.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5833    0.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0147    0.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0302    1.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0219    0.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7293    0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4453    0.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4496    1.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7417    2.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1127    2.0077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8674    1.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4211    2.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0059    3.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1996    2.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0410    0.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8263    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000   -0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7853   -0.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3884   -0.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9589   -1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7442   -1.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3473   -1.8006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  9  1  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10  4  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14  9  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 28 28  0  0  0  0              1 V2000 
   -2.8181  -16.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8193  -17.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1044  -17.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3880  -17.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3909  -16.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1062  -16.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5327  -16.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2500  -15.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1208  -15.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9423  -16.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1046  -18.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1125  -19.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2797  -18.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9296  -18.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6779  -16.1770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0381  -16.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7510  -16.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0412  -17.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4670  -16.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1799  -16.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8959  -16.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1768  -15.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6089  -16.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3249  -16.5706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6057  -15.3358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6811  -15.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0319  -14.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0287  -14.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5 15  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 25 25  0  0  0  0              1 V2000 
   -3.5556  -22.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5568  -22.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8419  -23.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1255  -22.9644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1284  -22.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8437  -21.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2702  -21.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9875  -21.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8583  -21.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6798  -22.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8421  -24.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8500  -25.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0172  -24.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6671  -24.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4154  -21.7186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6994  -22.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0135  -21.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7295  -22.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4424  -21.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1584  -22.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4393  -20.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8714  -21.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5874  -22.1123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8682  -20.8775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4186  -20.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5 15  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 12  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 26 26  0  0  0  0              1 V2000 
    8.6902  -21.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6891  -22.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4039  -23.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1203  -22.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1175  -21.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4021  -21.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9757  -21.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2583  -21.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3875  -20.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5660  -22.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4037  -23.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3958  -24.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2287  -23.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5787  -23.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8304  -21.4686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5464  -21.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2593  -21.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9753  -21.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6883  -21.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4043  -21.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6851  -20.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1172  -21.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8332  -21.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1141  -20.6275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8273  -20.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5402  -20.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5 15  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 12  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 32 32  0  0  0  0              1 V2000 
   -3.7723   -3.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7734   -4.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0586   -4.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3422   -4.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3450   -3.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0604   -3.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4868   -3.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2042   -2.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0750   -2.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8965   -3.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0588   -5.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0667   -6.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2338   -5.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8838   -5.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6321   -2.9978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9161   -3.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2032   -2.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5128   -3.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258   -2.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9418   -3.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226   -2.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6547   -2.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3707   -3.3915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6516   -2.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6352   -2.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9223   -1.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9254   -0.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2125   -0.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5035   -0.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164   -0.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9324   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6454   -0.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3 11  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 15  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 29 30  0  0  0  0              1 V2000 
    9.2549   -3.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5273   -3.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5058   -4.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9574   -3.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9394   -4.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2155   -4.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3711   -5.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1912   -5.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5423   -5.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6812   -3.3408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3860   -3.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1097   -3.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8145   -3.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5383   -3.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2431   -3.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5572   -2.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9669   -3.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6717   -3.8679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9858   -2.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7001   -2.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9953   -2.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0142   -1.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8241   -3.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1042   -2.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2465   -2.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4078   -3.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5833   -6.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5501   -5.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7379   -0.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2 23  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  4  1  1  0  0  0  0
  4 10  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
 10 20  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 29  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 28 29  0  0  0  0              1 V2000 
   -1.9534   -7.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6810   -8.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7026   -8.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2509   -8.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2689   -8.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9928   -9.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8373  -10.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0172  -10.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6660   -9.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5272   -7.6408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1776   -8.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9014   -7.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6062   -8.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3300   -7.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0348   -8.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3489   -6.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7585   -7.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4633   -8.1679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7774   -6.9143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5083   -6.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131   -6.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3842   -7.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1042   -7.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9618   -6.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8005   -8.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6250  -10.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6583   -9.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2155   -6.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2 22  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  4  1  1  0  0  0  0
  4 10  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
 10 20  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 20 21  1  0  0  0  0
 20 28  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 27 27  0  0  0  0              1 V2000 
   -3.9598    1.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9609    0.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2461    0.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5297    0.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5325    1.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2479    1.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6743    1.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3917    2.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2625    2.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0840    1.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2463   -0.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2542   -1.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4213   -0.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0713   -0.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8196    1.9730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1036    1.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3907    1.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3253    1.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0383    1.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7543    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0351    2.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4672    1.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1832    1.5794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    2.8142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8227    2.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1098    3.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1129    4.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5 15  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 31 32  0  0  0  0              1 V2000 
    7.5736    1.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5724    0.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2872   -0.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0037    0.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0008    1.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2854    1.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8590    1.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1417    1.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2708    2.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4494    0.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2870   -0.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2792   -1.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1120   -0.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4620   -0.9805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7137    1.5022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4297    1.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1427    1.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8587    1.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5716    1.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2876    1.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5685    2.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0005    1.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7165    1.1085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9974    2.3433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7106    2.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4235    2.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1384    2.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8508    2.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8481    3.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1271    3.9731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4176    3.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 15  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 29 31  0  0  0  0              1 V2000 
    9.8757   -8.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1482   -8.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1266   -9.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5782   -8.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5602   -9.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8364   -9.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9919  -10.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8120  -10.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1631  -10.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3020   -8.3324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0068   -8.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7306   -8.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4354   -8.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1591   -8.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8639   -8.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1780   -7.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5877   -8.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2925   -8.8596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6066   -7.6060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3209   -7.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4450   -8.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7250   -7.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8673   -7.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0286   -8.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2042  -11.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1709  -10.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0447   -7.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8662   -7.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4702   -6.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2 21  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  4  1  1  0  0  0  0
  4 10  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
 10 20  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 20 27  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 27 29  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 27 28  0  0  0  0              1 V2000 
   -2.2836  -19.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5672  -18.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5700  -18.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2854  -17.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9984  -18.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9943  -18.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7009  -17.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4162  -18.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4203  -18.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7092  -19.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8571  -17.5978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1411  -18.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5718  -17.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2878  -18.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0008  -17.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7168  -17.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976  -16.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4297  -17.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1457  -17.9915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4266  -16.7567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8602  -16.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1473  -16.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4208  -17.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9801  -17.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4292  -19.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9978  -19.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8520  -19.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 27  1  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 21  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 27 28  0  0  0  0              1 V2000 
    8.7081  -19.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4245  -19.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4216  -18.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063  -18.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9932  -19.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9974  -18.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2907  -18.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5755  -18.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5714  -19.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2825  -19.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1346  -18.2270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8506  -18.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5635  -18.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2795  -18.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9924  -18.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7084  -18.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9893  -17.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4214  -18.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1374  -18.6206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4182  -17.3858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1314  -17.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8444  -16.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5708  -17.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0115  -17.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5625  -20.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9938  -20.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8413  -16.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 21  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 21 22  1  0  0  0  0
 22 27  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 30 31  0  0  0  0              1 V2000 
   -1.8743  -12.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6018  -13.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6234  -13.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1718  -13.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1898  -13.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9136  -14.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7581  -15.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9380  -15.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5869  -14.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4480  -12.7366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2568  -13.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9806  -12.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6854  -13.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4091  -12.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1139  -13.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280  -11.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8377  -12.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5425  -13.2637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8566  -12.0102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4291  -11.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3050  -12.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0250  -12.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8827  -11.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7214  -13.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5458  -15.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5791  -15.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2947  -11.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3136  -10.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0373  -10.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3912  -10.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2 21  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  4  1  1  0  0  0  0
  4 10  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
 10 20  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 20 27  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 27 28  2  3  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 26 27  0  0  0  0              1 V2000 
    9.8706  -14.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5870  -14.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5841  -13.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8688  -13.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1557  -14.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1599  -13.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4532  -13.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7380  -13.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7339  -14.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4450  -14.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2971  -13.0103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0131  -13.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7260  -13.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4420  -13.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1549  -12.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8709  -13.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1518  -12.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5839  -12.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2999  -13.4040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5807  -12.1692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2939  -12.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0069  -11.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7333  -12.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1740  -12.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7250  -15.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1563  -15.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  5  1  1  0  0  0  0
  5 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 21  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 28 29  0  0  0  0              1 V2000 
    7.2757   -5.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5482   -6.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5266   -7.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9782   -6.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9602   -7.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2364   -7.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3919   -8.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2120   -8.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5631   -7.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7020   -5.9449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4068   -6.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1306   -5.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8354   -6.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5591   -6.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2639   -6.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5780   -5.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9877   -6.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6925   -6.4721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0066   -5.2185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7209   -5.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0161   -4.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0350   -3.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8450   -5.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1250   -5.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2673   -5.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4286   -6.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6042   -9.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5709   -8.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2 23  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  4  1  1  0  0  0  0
  4 10  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
 10 20  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 28 31  0  0  0  0              1 V2000 
    2.0329   -0.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8450   -0.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1253    0.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5935    1.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7813    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2495    1.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4374    1.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1571    0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6889    0.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5010    0.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4086   -0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4035   -0.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9353   -0.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6550    0.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3063    1.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9892    0.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7599   -0.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2952   -0.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2207   -0.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5208   -0.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6250   -1.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7651    0.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485   -0.7440    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9374    0.6597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9404   -1.3278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8813   -1.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1774   -0.0041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9685   -1.8215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 24  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 23  1  6  0  0  0
 10  5  1  0  0  0  0
 10  9  1  0  0  0  0
 10 19  1  1  0  0  0
 11  9  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  1  0  0  0
 14  8  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  6  0  0  0
 17 20  1  0  0  0  0
 17 26  1  6  0  0  0
 20 21  1  0  0  0  0
 20 27  2  0  0  0  0
 21 28  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 21 23  0  0  0  0              1 V2000 
   13.2594   -5.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2576   -4.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5450   -5.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5446   -4.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8322   -4.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1155   -4.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1159   -5.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8330   -5.7615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9726   -4.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9714   -5.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6880   -5.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4102   -5.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4114   -4.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6904   -4.0972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8329   -3.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6574   -3.2788    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.8271   -2.4570    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0083   -3.2886    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4016   -5.7580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6904   -3.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4045   -2.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  3  1  1  0  0  0  0
  4  5  1  0  0  0  0
  5 15  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  2  0  0  0  0
  9  2  2  0  0  0  0
  9 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 24 26  0  0  0  0              1 V2000 
   -1.7788  -15.8805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7806  -14.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934  -15.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4938  -14.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2064  -14.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9230  -14.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9226  -15.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2055  -15.8840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0655  -14.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0667  -15.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3501  -15.8850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3724  -15.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3736  -14.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3477  -14.2195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2056  -13.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3810  -13.4009    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2114  -12.5790    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0303  -13.4107    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6371  -15.8805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3476  -13.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3667  -12.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0788  -12.5624    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7823  -13.6947    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0509  -12.2712    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  3  1  1  0  0  0  0
  4  5  1  0  0  0  0
  5 15  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  2  0  0  0  0
  9 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9  2  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 23 26  0  0  0  0              1 V2000 
    6.1456  -15.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1438  -14.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4307  -15.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4303  -14.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7175  -14.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0006  -14.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010  -15.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7184  -15.6645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8591  -14.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8579  -15.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5748  -15.6655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2975  -15.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2987  -14.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5772  -13.9994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7183  -13.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5432  -13.1805    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7125  -12.3583    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933  -13.1903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2863  -15.6610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5773  -13.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2918  -12.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1127  -12.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6997  -12.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  3  1  1  0  0  0  0
  4  5  1  0  0  0  0
  5 15  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  2  0  0  0  0
  9  2  2  0  0  0  0
  9 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 25 27  0  0  0  0              1 V2000 
   13.5331   -5.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5313   -3.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8182   -4.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8178   -3.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1050   -3.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3881   -3.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3885   -4.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1059   -5.2020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2466   -3.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2454   -4.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9623   -5.2030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6850   -4.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6862   -3.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9647   -3.5369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1058   -2.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9307   -2.7180    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1000   -1.8958    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2808   -2.7278    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6738   -5.1985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9648   -2.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6793   -2.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3917   -1.8792    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.0951   -3.0119    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2616   -1.5879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.4017   -3.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  3  1  1  0  0  0  0
  4  5  1  0  0  0  0
  5 15  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  2  0  0  0  0
  9 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9  2  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 26 28  0  0  0  0              1 V2000 
   -1.9127  -10.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9145   -8.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6274   -9.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6278   -8.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3406   -8.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0575   -8.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0571   -9.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3398  -10.1345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1991   -8.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2003   -9.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4835  -10.1355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2392   -9.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2404   -8.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4811   -8.4696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3399   -7.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5149   -7.6507    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3455   -6.8287    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1648   -7.6605    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7716  -10.1311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4811   -7.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2334   -7.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9457   -6.8120    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6492   -7.9447    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842   -6.5207    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9557   -8.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6692   -8.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  1  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5 15  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  2  0  0  0  0
  9 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9  2  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 27 30  0  0  0  0              1 V2000 
   -3.7096   -1.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7108   -2.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9979   -3.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9998   -1.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2816   -1.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2811   -2.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4944   -2.9023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0086   -2.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4952   -1.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9968   -3.8896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7108   -4.3031    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4275   -4.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3015   -5.0195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1220   -3.5878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2408   -0.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0313    0.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4491   -1.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0325   -0.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1162   -1.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3483   -0.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2339    0.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0242    1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6105    1.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4094    1.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6155    0.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4106    0.3740    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4018    2.4096    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  3 10  1  0  0  0  0
  4  1  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
 11 12  1  0  0  0  0
 15  9  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  6  0  0  0
 16 21  2  0  0  0  0
 17 20  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 27  1  0  0  0  0
 24 25  2  0  0  0  0
 25 16  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 26 29  0  0  0  0              1 V2000 
   13.2847   -1.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2835   -2.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9964   -2.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9944   -0.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7125   -1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7131   -2.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4998   -2.2741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9855   -1.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4989   -0.9362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9975   -3.2615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2835   -3.6749    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.5668   -4.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6928   -4.3912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8723   -2.9597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7533   -0.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9628    0.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5449   -0.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9617    0.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1102   -0.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3423   -0.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7602    0.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9698    1.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3836    2.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5847    2.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3787    1.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5922    3.0373    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  3 10  1  0  0  0  0
  4  1  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
 11 12  1  0  0  0  0
 15  9  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  6  0  0  0
 16 21  2  0  0  0  0
 17 20  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  2  0  0  0  0
 25 16  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 30 35  0  0  0  0              1 V2000 
    8.0135  -11.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8043  -11.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8443  -10.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0782   -9.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5648  -10.5541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6434  -12.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6434  -13.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3560  -13.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3560  -12.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0732  -12.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0697  -13.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7804  -13.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4995  -13.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7876  -12.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004  -12.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2268  -11.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2172  -12.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9975  -12.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4894  -11.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9308  -13.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0652  -11.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2104  -13.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2070  -14.7837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9246  -13.5524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6355  -13.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7912  -11.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5098  -11.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7995  -10.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8625   -9.1214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0079  -10.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  1  0  0  0
  1 16  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 29  2  0  0  0  0
  5  1  1  0  0  0  0
  6  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  2  0  0  0  0
  8 11  2  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  1  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 22  1  6  0  0  0
 13 15  1  0  0  0  0
 14 26  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 16 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 28  1  6  0  0  0
 27 26  1  0  0  0  0
 27 28  1  6  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 33 37  0  0  0  0              1 V2000 
   -4.3217   -1.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3229   -2.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6089   -2.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6107   -0.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8961   -1.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8973   -2.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4580   -1.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1787   -0.7527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4592   -2.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1817   -2.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1866   -3.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4698   -3.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7434   -0.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7413    0.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0247    0.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0223    1.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7355    1.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4526    1.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4514    0.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6925    1.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6874    0.0561    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7452   -2.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7494   -3.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0401   -3.6607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6781   -3.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6824   -2.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0316   -2.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0285   -1.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4692   -3.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0821   -3.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0369   -2.4117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6092   -3.2367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3230   -3.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 31  1  0  0  0  0
  3  6  2  0  0  0  0
  3 32  1  0  0  0  0
  4  1  1  0  0  0  0
  5  8  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  9  7  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 22  9  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 40 43  0  0  0  0              1 V2000 
   15.0634   -1.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4698   -2.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2962   -2.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7169   -1.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3013   -0.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4763   -0.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2363   -1.4546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8291   -0.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0021   -0.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5966   -0.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7703   -0.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3496   -0.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7653   -1.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5903   -1.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5225   -0.7143    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.1145    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2957    1.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8810    0.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2908    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8867    2.1493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0596    2.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6505    2.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0642    3.5844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8233    2.8748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3478   -2.1537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5207   -2.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1116   -2.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5430    2.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1276    1.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5335    0.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3564    0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7718    1.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3642    2.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6985   -3.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2859   -4.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4712   -4.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0702   -0.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6569    0.6707    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7754    0.3678    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.3686   -0.4544    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 25  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 15 16  1  0  0  0  0
 16 30  1  0  0  0  0
 17 20  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 16  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 34  3  0  0  0  0
 28 29  1  0  0  0  0
 28 33  1  0  0  0  0
 29 30  2  0  0  0  0
 29 17  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 37 40  0  0  0  0              1 V2000 
    3.2457  -12.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6522  -12.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4785  -12.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8992  -12.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4836  -11.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6587  -11.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186  -12.0584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0114  -11.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1844  -11.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7790  -10.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473  -10.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4681  -11.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0524  -12.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7726  -12.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2952  -11.3181    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7032  -10.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5219   -9.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9367   -9.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5268  -10.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9309   -8.4545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7580   -8.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1671   -7.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7534   -7.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9944   -7.7290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699  -12.7575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2969  -12.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7061  -13.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2747   -8.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6901   -9.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2841   -9.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4613   -9.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0459   -9.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4535   -8.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1191  -14.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5318  -14.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3465  -14.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7140  -12.0796    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 37  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 25  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 15 16  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 16  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 34  3  0  0  0  0
 28 29  1  0  0  0  0
 28 33  1  0  0  0  0
 29 30  2  0  0  0  0
 29 17  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 38 41  0  0  0  0              1 V2000 
   15.9439  -10.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3504  -11.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1767  -11.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5974  -10.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1819  -10.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3569  -10.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1168  -10.8733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7096  -10.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8827  -10.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4772   -9.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6509   -9.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2302  -10.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6458  -10.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4708  -10.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4031  -10.1330    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9950   -9.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1763   -7.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7616   -8.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1714   -9.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7672   -7.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9402   -7.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5311   -6.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9448   -5.8343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7039   -6.5440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2284  -11.5725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4013  -11.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9922  -12.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4235   -7.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0082   -7.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141   -8.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2369   -8.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6523   -7.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2448   -7.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5791  -12.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1664  -13.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3517  -13.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4121  -10.8945    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.9507   -9.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 37  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6 38  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 25  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 15 16  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 16  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 34  3  0  0  0  0
 28 29  1  0  0  0  0
 28 33  1  0  0  0  0
 29 30  2  0  0  0  0
 29 17  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 40 43  0  0  0  0              1 V2000 
    3.2951  -21.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7017  -22.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5280  -22.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487  -21.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5330  -21.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7081  -21.0489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4680  -21.7571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0608  -21.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2338  -21.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8284  -20.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021  -20.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4187  -21.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031  -21.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8219  -21.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458  -21.0170    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6539  -20.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4726  -18.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8873  -19.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4775  -20.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8816  -18.1533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7087  -18.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1177  -17.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7040  -16.7182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9451  -17.4278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4205  -22.4563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2476  -22.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6567  -23.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2254  -18.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6407  -18.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2347  -19.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4119  -19.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035  -18.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4041  -18.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0697  -23.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4824  -24.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2972  -24.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7634  -21.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5755  -21.7757    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7623  -22.5931    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7672  -20.9636    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 37  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 25  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 15 16  1  0  0  0  0
 16 30  1  0  0  0  0
 17 20  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 16  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 34  3  0  0  0  0
 28 29  1  0  0  0  0
 28 33  1  0  0  0  0
 29 30  2  0  0  0  0
 29 17  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 36 39  0  0  0  0              1 V2000 
    4.1060  -21.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789  -21.6107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8717  -20.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0446  -20.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6391  -20.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8127  -20.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3920  -20.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8076  -21.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6327  -21.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4352  -20.8704    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8433  -20.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6621  -18.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0768  -19.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6670  -20.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0712  -18.0066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8983  -18.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3074  -17.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8937  -16.5714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1347  -17.2810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3902  -22.3099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4369  -22.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8461  -23.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4148  -18.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8301  -18.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4242  -19.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3987  -19.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8141  -18.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4066  -18.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2592  -23.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6720  -24.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4868  -24.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5093  -22.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3328  -22.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3466  -20.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5169  -20.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7546  -21.6302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 32  1  0  0  0  0
  1 35  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 20  1  0  0  0  0
  9  4  1  0  0  0  0
 10 11  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 11  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 29  3  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 12  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 36  1  0  0  0  0
 34 35  1  0  0  0  0
 36 34  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 35 38  0  0  0  0              1 V2000 
   13.0491  -21.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2222  -21.3584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8151  -20.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9881  -20.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5827  -19.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7566  -19.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360  -20.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7515  -21.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5764  -21.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5090  -20.6183    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1010  -19.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2824  -18.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8678  -19.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2774  -19.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8734  -17.7552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0465  -17.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6375  -17.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0511  -16.3203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8104  -17.0298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3342  -22.0575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5072  -22.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0982  -22.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5295  -17.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1142  -18.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5200  -19.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3428  -19.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7581  -18.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3506  -17.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6851  -23.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2726  -24.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4580  -24.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5316  -22.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3196  -21.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3245  -20.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5397  -20.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 32  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 20  1  0  0  0  0
  9  4  1  0  0  0  0
 10 11  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 11  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 29  3  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 12  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35  1  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 34 37  0  0  0  0              1 V2000 
   20.4765  -20.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6497  -20.6768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2426  -19.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4158  -19.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0104  -19.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1844  -19.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7638  -19.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1794  -20.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0041  -20.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9370  -19.9369    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.5291  -19.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7105  -17.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2960  -18.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7056  -19.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3016  -17.0741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4748  -17.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0659  -16.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4794  -15.6394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2388  -16.3488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7621  -21.3758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9352  -21.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5262  -22.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9574  -17.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5422  -17.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9480  -18.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7706  -18.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1859  -17.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7784  -17.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1132  -22.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7008  -23.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8863  -23.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9670  -20.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7258  -19.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0550  -19.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 20  1  0  0  0  0
  9  4  1  0  0  0  0
 10 11  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 11  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 29  3  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 12  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32  1  1  0  0  0  0
 32 34  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 35 38  0  0  0  0              1 V2000 
    3.1533   -2.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5608   -2.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3850   -2.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8027   -2.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3901   -1.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5673   -1.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6277   -2.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4500   -2.2750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6266   -3.1017    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6315   -1.4517    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3283   -2.2562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9201   -1.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0952   -1.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6888   -0.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1354   -0.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5531   -1.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1406   -2.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6823   -2.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3781   -1.5192    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7872   -0.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6037    0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0195   -0.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087   -0.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0138    1.3430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8388    1.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2488    2.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8341    2.7754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0740    2.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3616    1.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7762    0.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3660   -0.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5395   -0.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1249    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5368    1.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5549   -2.9559    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7  8  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 35  1  0  0  0  0
 18 13  1  0  0  0  0
 19 20  1  0  0  0  0
 20 31  1  0  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 23 20  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 29 30  1  0  0  0  0
 29 34  1  0  0  0  0
 30 21  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 38 40  0  0  0  0              1 V2000 
   16.7116   -1.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1191   -2.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9433   -2.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3610   -1.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9485   -0.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1256   -0.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1860   -1.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0083   -1.3833    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.1849   -2.2100    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.1898   -0.5601    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.8866   -1.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4785   -0.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6535   -0.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2471    0.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4229    0.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0052   -0.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4177   -1.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2406   -1.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1802   -0.6275    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.7711    0.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1889    0.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7805    1.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9546    1.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5388    0.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9496    0.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0138    0.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1967    2.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5446    2.2347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7196    2.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3095    2.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7243    3.6671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4843    2.9568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0034   -2.0642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1784   -2.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7641   -2.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9391   -2.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5247   -3.4868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997   -3.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7  8  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 33  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 36 38  0  0  0  0              1 V2000 
    2.8570    5.4566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570    4.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5715    4.2191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425    4.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425    3.3941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4281    2.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4281    2.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    1.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    3.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    4.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009    2.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7154    3.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009    2.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7154    1.7441    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7154    0.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298    0.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298   -0.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009    0.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    0.9191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4281    0.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4281   -0.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4281   -1.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009   -0.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7154   -0.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7154   -1.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298   -1.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298   -2.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443   -3.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443   -4.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7154   -3.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7154   -4.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298   -4.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298   -5.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298   -6.0934    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2548   -5.2684    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6048   -5.2684    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  2  0  0  0  0
  4  2  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  7  8  1  0  0  0  0
  9  6  1  0  0  0  0
  9 10  1  0  0  0  0
 11  9  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13  8  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 18  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 24  2  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  3  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  0  0  0  0
 27 30  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 32  2  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 37 39  0  0  0  0              1 V2000 
   17.2408  -10.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6483  -11.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4725  -11.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8902  -10.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4776  -10.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6548  -10.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7152  -10.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5375  -10.8708    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.7141  -11.6975    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.7190  -10.0476    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.4158  -10.8520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0076  -10.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1827  -10.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7763   -9.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9521   -9.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5344  -10.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9469  -10.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7698  -10.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7094  -10.1150    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.3003   -9.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7180   -8.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3096   -7.9731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4838   -7.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0680   -8.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4788   -9.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5430   -8.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7259   -7.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0737   -7.2528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2487   -7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8387   -6.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2534   -5.8204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0135   -6.5307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5326  -11.5517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7076  -11.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2932  -12.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4682  -12.2609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0576  -11.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7  8  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 33  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 36 38  0  0  0  0              1 V2000 
    4.4574  -20.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8649  -21.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6892  -21.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1068  -20.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6943  -19.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8714  -19.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9318  -20.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7542  -20.6083    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9307  -21.4350    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9356  -19.7851    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324  -20.5895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2243  -19.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3993  -19.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9929  -19.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687  -19.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7510  -19.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1636  -20.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9865  -20.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0740  -19.8525    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4830  -19.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0653  -18.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4737  -17.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2996  -17.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7153  -18.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3046  -19.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7597  -18.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0575  -16.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7096  -16.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5346  -16.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9446  -16.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5299  -15.5579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7699  -16.2682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7492  -21.2892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0758  -21.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4901  -22.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9054  -22.7166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7  8  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 33  1  0  0  0  0
 18 13  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  3  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 40 43  0  0  0  0              1 V2000 
   18.8533  -19.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2608  -20.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0850  -20.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5027  -19.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0901  -19.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2673  -19.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3277  -19.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1500  -19.7667    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.3266  -20.5934    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315  -18.9434    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.0283  -19.7479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6201  -19.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7952  -19.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3888  -18.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5646  -18.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1469  -19.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5594  -19.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3823  -19.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3219  -19.0108    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.9128  -18.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3305  -17.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9221  -16.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0963  -16.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6805  -17.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0913  -18.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1555  -17.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3384  -16.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6862  -16.1486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8612  -16.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4512  -15.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8659  -14.7163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6260  -15.4265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1451  -20.4475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3201  -20.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9057  -21.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0869  -21.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9133  -22.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6267  -22.4642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2411  -21.9137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1587  -22.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 33  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 40  1  0  0  0  0
 38 39  1  0  0  0  0
 39 35  2  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 40 43  0  0  0  0              1 V2000 
    2.8791   -1.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2855   -1.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1117   -1.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5324   -1.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1168   -0.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2919   -0.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3552   -1.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1795   -1.2014    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3541   -2.0300    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3589   -0.3761    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0521   -1.1828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6450   -0.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8181   -0.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4126    0.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4135    0.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8342   -0.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4186   -1.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4063   -1.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6611   -0.4427    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0691    0.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6485    0.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0599    1.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8878    1.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3024    0.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8927    0.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8257    0.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6407    2.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2967    2.4205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1237    2.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5327    3.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1190    3.8554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3598    3.1459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8359   -1.8819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6629   -1.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0761   -2.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9005   -2.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3136   -3.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9031   -4.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0749   -4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6655   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 33  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 40 43  0  0  0  0              1 V2000 
   17.7746   -1.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1810   -2.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0072   -2.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4278   -1.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0122   -1.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1874   -1.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2505   -1.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0747   -1.7895    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.2494   -2.6180    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.2542   -0.9643    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9478   -1.7709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5407   -1.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7138   -1.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3085   -0.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4824   -0.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0618   -1.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4774   -1.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3021   -1.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2349   -1.0309    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.8270   -0.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2476    0.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8362    1.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0084    1.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5939    0.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0035   -0.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0703    0.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2554    1.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5995    1.8319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7726    1.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3637    2.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7773    3.2667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5366    2.5573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0600   -2.4699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2332   -2.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8200   -3.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9957   -3.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5826   -3.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9931   -4.6013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8212   -4.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2305   -3.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 33  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 39 42  0  0  0  0              1 V2000 
    3.4015  -11.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080  -12.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6342  -12.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0548  -11.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6393  -10.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8144  -10.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8777  -11.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7020  -11.5938    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8766  -12.4224    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8815  -10.7685    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5746  -11.5752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1674  -10.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3406  -10.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9352  -10.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1090  -10.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3116  -10.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1039  -11.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9287  -11.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1386  -10.8351    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5467  -10.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1259   -9.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5374   -8.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3652   -8.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7798   -9.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3702  -10.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3031   -9.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1182   -7.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7742   -7.9719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6012   -7.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0101   -7.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5965   -6.5370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8373   -7.2465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3134  -12.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1403  -12.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5494  -12.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3580  -13.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5294  -13.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8249  -14.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2183  -13.7219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 33  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 35  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 41 44  0  0  0  0              1 V2000 
   18.7797  -10.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1861  -11.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0121  -11.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4326  -10.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0171  -10.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1926  -10.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2552  -10.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0794  -10.9698    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.2541  -11.7982    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.2590  -10.1447    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.9530  -10.9512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5460  -10.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7192  -10.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3140   -9.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4881   -9.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0674  -10.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4829  -10.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3076  -10.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2407  -10.2113    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.8328   -9.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2534   -8.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8420   -8.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0144   -8.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5998   -8.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0095   -9.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0760   -8.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2611   -7.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6056   -7.3489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7788   -7.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3699   -6.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7835   -5.9143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5429   -6.6236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0657  -11.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2389  -11.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8299  -12.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0155  -12.3502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6143  -11.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8034  -11.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3907  -12.3421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7948  -13.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6118  -13.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 33  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 41  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 41 44  0  0  0  0              1 V2000 
   16.0509  -19.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4574  -20.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2838  -20.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7045  -19.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2888  -18.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4638  -18.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5274  -19.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3518  -19.4588    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.5263  -20.2876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.5311  -18.6335    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2238  -19.4403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8167  -18.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9896  -18.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5841  -17.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7578  -17.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3371  -18.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7528  -19.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5778  -19.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5101  -18.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.1020  -17.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2832  -16.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8686  -17.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2783  -17.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8742  -15.8364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0471  -15.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6381  -15.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0518  -14.4013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8108  -15.1110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3354  -20.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5083  -20.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0992  -20.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5305  -15.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1152  -16.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5210  -17.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3440  -17.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7593  -16.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3518  -15.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6861  -21.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2735  -22.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4587  -22.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0567  -21.5327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 29  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 19 20  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 23 20  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 38  3  0  0  0  0
 32 33  1  0  0  0  0
 32 37  1  0  0  0  0
 33 21  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 38 41  0  0  0  0              1 V2000 
    3.1840   -1.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5905   -2.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4168   -2.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8375   -1.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4218   -0.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5969   -0.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6604   -1.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4849   -1.5759    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6593   -2.4047    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6642   -0.7506    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3569   -1.5574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9497   -0.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1226   -0.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7173   -0.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1090   -0.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5298   -0.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1142   -1.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7108   -1.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3569   -0.8172    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7649   -0.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5836    1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9984    0.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5886   -0.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9927    2.0464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8197    2.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2288    2.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8151    3.4815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0561    2.7719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5316   -2.2565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3587   -2.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7678   -2.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3364    2.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7518    1.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3458    0.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    0.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1076    1.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5152    2.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1808   -3.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7  8  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 29  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 19 20  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 23 20  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 38  3  0  0  0  0
 32 33  1  0  0  0  0
 32 37  1  0  0  0  0
 33 21  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 39 42  0  0  0  0              1 V2000 
   17.1891   -1.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5956   -2.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4218   -2.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8425   -1.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4269   -1.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6020   -1.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6654   -1.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4897   -1.7569    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.6643   -2.5856    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.6692   -0.9316    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.3621   -1.7383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9549   -1.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1280   -1.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7226   -0.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8964   -0.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4757   -1.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8912   -1.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7162   -1.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6487   -0.9981    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.2406   -0.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4220    1.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0074    0.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4171   -0.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0130    1.8652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1860    1.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7770    2.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1907    3.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9498    2.5906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4739   -2.4374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6470   -2.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2379   -3.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6691    1.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2538    1.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6597    0.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4824    0.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8978    1.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4903    1.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8248   -3.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4121   -4.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 29  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 19 20  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 23 20  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 38  3  0  0  0  0
 32 33  1  0  0  0  0
 32 37  1  0  0  0  0
 33 21  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 40 43  0  0  0  0              1 V2000 
    2.4845    1.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7701    0.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1990    1.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3733    0.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9135    0.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0556    1.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3411   -2.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3733    3.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5168   -2.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2312   -1.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5168   -2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9457   -2.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2312   -3.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9457   -2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6602   -3.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1990    4.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4845    4.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7701    4.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4845    3.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7701    2.7938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7701    1.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0556    0.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9135    1.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1990    0.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4845    0.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7701   -0.5062    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0556   -0.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0556   -1.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3411   -0.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3411    0.3188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3733    1.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3733    2.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3411    3.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3733   -0.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3733   -1.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0878   -2.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8023   -1.7437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3746   -3.8062    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2477   -4.1082    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0727   -2.6792    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1  3  1  0  0  0  0
  2 22  2  0  0  0  0
  2 26  1  0  0  0  0
  4 30  1  0  0  0  0
  6 21  2  0  0  0  0
  6 22  1  0  0  0  0
  7 35  2  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 37  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 38  1  0  0  0  0
 15 40  1  0  0  0  0
 15 39  1  0  0  0  0
 17 16  2  0  0  0  0
 17 18  1  0  0  0  0
 19 17  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  0  0  0  0
 23  3  1  0  0  0  0
 23  5  1  0  0  0  0
 24  5  1  0  0  0  0
 25  1  2  0  0  0  0
 25  2  1  0  0  0  0
 25 24  1  0  0  0  0
 27 26  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28  7  1  0  0  0  0
 29 34  2  0  0  0  0
 29 30  1  0  0  0  0
 31  4  1  0  0  0  0
 31 32  3  0  0  0  0
 32  8  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 42 45  0  0  0  0              1 V2000 
   16.7551  -10.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1616  -11.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9880  -11.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4088  -10.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9931   -9.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1680   -9.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2317  -10.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0561  -10.4560    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.2306  -11.2848    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.2355   -9.6306    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.9280  -10.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5209   -9.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6938   -9.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2883   -8.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4619   -8.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0412   -9.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4569  -10.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2819  -10.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2141   -9.6973    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.8061   -8.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9873   -7.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5726   -8.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9823   -8.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5782   -6.8336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7511   -6.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3420   -6.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7557   -5.3984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5147   -6.1080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0395  -11.1367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2124  -11.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8032  -11.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2346   -6.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8192   -7.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2251   -8.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0480   -8.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4634   -7.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0559   -6.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3901  -12.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9775  -13.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5630  -13.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6794  -13.6586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2752  -12.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 29  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 19 20  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 23 20  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 38  3  0  0  0  0
 32 33  1  0  0  0  0
 32 37  1  0  0  0  0
 33 21  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 40 43  0  0  0  0              1 V2000 
    3.3445  -18.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7510  -19.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5773  -19.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9980  -18.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5824  -18.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7574  -18.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8209  -18.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6454  -18.8746    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8199  -19.7034    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8247  -18.0492    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5174  -18.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1102  -18.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2831  -18.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8777  -17.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0515  -17.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3693  -18.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0463  -18.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8713  -18.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1964  -18.1159    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6045  -17.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4232  -15.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8379  -16.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4281  -17.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8322  -15.2523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6593  -15.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0683  -14.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6546  -13.8172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8957  -14.5267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3711  -19.5553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1982  -19.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6073  -20.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1760  -15.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5913  -15.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1854  -16.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3625  -16.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0528  -15.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3547  -15.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0203  -20.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4330  -21.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2478  -21.6572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 29  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 19 20  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 23 20  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 38  3  0  0  0  0
 32 33  1  0  0  0  0
 32 37  1  0  0  0  0
 33 21  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 41 44  0  0  0  0              1 V2000 
    5.8462  -27.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2528  -28.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0790  -28.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4997  -27.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0842  -26.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2592  -26.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3228  -27.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1472  -27.5485    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3217  -28.3772    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3265  -26.7232    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0191  -27.5299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6120  -26.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7850  -26.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3795  -26.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5532  -26.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1325  -26.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5481  -27.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3731  -27.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3054  -26.7897    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8973  -26.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0786  -24.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3361  -25.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0737  -26.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3304  -23.9261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1575  -23.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5665  -23.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529  -22.4910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3938  -23.2007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1307  -28.2291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3037  -28.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8945  -28.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3258  -23.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9105  -24.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164  -25.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1392  -25.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5546  -24.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1471  -23.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4814  -29.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0687  -30.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4708  -31.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7460  -30.3310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 29  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 19 20  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 23 20  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 38  3  0  0  0  0
 32 33  1  0  0  0  0
 32 37  1  0  0  0  0
 33 21  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 39 38  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 41 44  0  0  0  0              1 V2000 
    3.2210  -10.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6276  -10.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4539  -10.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8746  -10.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4589   -9.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340   -9.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6975  -10.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5220  -10.1183    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6964  -10.9471    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7013   -9.2930    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3939  -10.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9868   -9.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1597   -9.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7543   -8.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0720   -8.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4928   -9.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0771  -10.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7479  -10.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3199   -9.3596    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7279   -8.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5466   -7.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9614   -7.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5516   -8.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9557   -6.4960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7827   -6.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1918   -5.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7781   -5.0608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0192   -5.7705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946  -10.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3217  -10.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7308  -11.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2994   -6.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7148   -7.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3088   -7.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860   -7.9327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0706   -7.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4782   -6.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1438  -12.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5565  -12.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3712  -12.9009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7733  -12.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 29  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 19 20  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 23 20  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 38  3  0  0  0  0
 32 33  1  0  0  0  0
 32 37  1  0  0  0  0
 33 21  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 42 45  0  0  0  0              1 V2000 
    4.0851  -15.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4917  -16.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3179  -16.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7386  -15.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3230  -15.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4981  -15.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5616  -15.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3861  -15.9531    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5605  -16.7818    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5653  -15.1277    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2580  -15.9345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8509  -15.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0238  -15.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6184  -14.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7921  -14.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3713  -15.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7870  -15.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6120  -15.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4558  -15.1942    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8638  -14.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6825  -13.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0973  -13.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6874  -14.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0915  -12.3306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9186  -12.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3276  -11.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9140  -10.8955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1550  -11.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3695  -16.6337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4575  -16.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8667  -17.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4353  -12.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8507  -13.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4447  -13.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3781  -13.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7935  -13.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3859  -12.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2797  -18.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6924  -18.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5071  -18.7356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9091  -18.0269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4964  -17.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 29  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 19 20  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 23 20  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 38  3  0  0  0  0
 32 33  1  0  0  0  0
 32 37  1  0  0  0  0
 33 21  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 44 48  0  0  0  0              1 V2000 
    4.0875  -15.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4944  -16.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3211  -16.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7421  -15.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3262  -15.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5008  -15.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5655  -15.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3905  -15.9626    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644  -16.7919    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5693  -15.1367    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2600  -15.9440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8526  -15.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0250  -15.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6194  -14.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7926  -14.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3715  -15.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7874  -15.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6129  -15.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4560  -15.2033    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8643  -14.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6835  -13.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0985  -13.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6884  -14.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0928  -12.3380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9203  -12.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3296  -11.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9157  -10.9021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1575  -11.6121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3698  -16.6436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4578  -16.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8672  -17.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4356  -12.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8512  -13.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4450  -13.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3784  -13.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7940  -13.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3862  -12.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2804  -18.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6934  -18.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5067  -18.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9195  -19.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5172  -20.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6977  -20.1609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2886  -19.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 29  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 19 20  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 23 20  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 38  3  0  0  0  0
 32 33  1  0  0  0  0
 32 37  1  0  0  0  0
 33 21  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 39  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 40 43  0  0  0  0              1 V2000 
    3.5584   -2.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9649   -2.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7913   -2.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2120   -2.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7963   -1.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9713   -1.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7314   -2.2240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3242   -1.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4971   -1.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0916   -0.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2654   -0.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1553   -1.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2603   -2.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0853   -2.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9824   -1.4838    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3905   -0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2092    0.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6239   -0.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2142   -0.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6183    1.3798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4454    1.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8544    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4407    2.8149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6817    2.1053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1571   -2.9231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9842   -2.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3933   -3.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9620    1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3773    0.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9715   -0.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1485   -0.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2668    0.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1407    1.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8064   -4.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2190   -5.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0337   -5.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2051   -0.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6043   -0.1029    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9126   -1.2169    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4977   -0.4085    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 37  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 25  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 15 16  1  0  0  0  0
 16 30  1  0  0  0  0
 17 20  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 16  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 34  3  0  0  0  0
 28 29  1  0  0  0  0
 28 33  1  0  0  0  0
 29 30  2  0  0  0  0
 29 17  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 32 36  0  0  0  0              1 V2000 
    2.2475    3.1071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2209   -2.4390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6882    4.7286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0440    0.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0440    1.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8030   -0.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4380    0.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4562    1.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3032    2.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8030    2.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5625    0.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6790   -0.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5625    1.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212   -1.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7613    2.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0061    1.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6790   -1.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5984    3.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4197   -2.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9565    0.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7799    4.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0509    1.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9382   -2.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9112    3.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1792   -0.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1792   -1.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0881    4.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3592    2.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3778    3.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9608    4.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7191    4.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7052    5.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  1  0  0  0
  5  4  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  1  0  0  0
  6 14  1  6  0  0  0
  7  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  1  0  0  0
  9  1  1  1  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10  5  1  0  0  0  0
 12  7  2  0  0  0  0
 12 17  1  0  0  0  0
 13 11  1  0  0  0  0
 14 19  1  0  0  0  0
 15 22  1  0  0  0  0
 17 23  2  0  0  0  0
 18 24  3  0  0  0  0
 19 17  1  0  0  0  0
 20 12  1  0  0  0  0
 21 15  2  0  0  0  0
 22 28  2  0  0  0  0
 23 26  1  0  0  0  0
 24 30  1  0  0  0  0
 25 20  1  0  0  0  0
 26  2  2  0  0  0  0
 26 25  1  0  0  0  0
 27 21  1  0  0  0  0
 28 29  1  0  0  0  0
 29  3  1  0  0  0  0
 29 27  2  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 24 27  0  0  0  0              1 V2000 
   -5.4318   -1.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4330   -2.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7175   -2.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7193   -0.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0032   -1.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0029   -2.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2117   -2.4948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7228   -1.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2121   -1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9571   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1315   -0.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3881    0.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7242   -1.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8992   -1.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4859   -0.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9036    0.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7273    0.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9972    1.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4274    1.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2486    1.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6377    1.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2053    0.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6832    2.4338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2923    3.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  4  1  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  2  0  0  0  0
 12 18  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 22 12  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 26 28  0  0  0  0              1 V2000 
   11.1027   -8.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1016   -9.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8164   -9.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8146   -8.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5300   -8.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5349   -9.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3267   -9.8129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8113   -9.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3192   -8.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3868   -9.9726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3861  -10.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6713  -11.2095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1003  -11.2107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3792  -11.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5862  -10.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7258   -7.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5519   -7.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9623   -7.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5477   -6.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7184   -6.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3118   -7.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9533   -5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3628   -4.8960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0378  -11.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3942  -10.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7873   -7.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  2  0  0  0  0
  4  1  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 15  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 12  2  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 22 23  3  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 24 26  0  0  0  0              1 V2000 
    0.3152   -9.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3141   -9.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0287  -10.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0269   -8.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7421   -8.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7470   -9.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5388  -10.0819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0232   -9.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5313   -8.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4007  -10.2416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4014  -11.0664    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1160  -11.4784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3128  -11.4795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083  -11.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983  -10.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9377   -8.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638   -8.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1740   -7.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7596   -6.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9303   -6.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5239   -7.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1650   -5.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5745   -5.1661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2499  -11.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  2  0  0  0  0
  4  1  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 15  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 22 23  3  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 25 27  0  0  0  0              1 V2000 
    5.3111   -9.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3099  -10.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0247  -10.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0229   -8.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7383   -9.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7432  -10.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5351  -10.3004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0196   -9.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5276   -8.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5951  -10.4601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5945  -11.2851    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8797  -11.6970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3086  -11.6982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5875  -12.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7946  -11.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9342   -8.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7603   -8.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1706   -7.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7560   -6.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268   -6.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5201   -7.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1617   -6.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5711   -5.3835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2461  -11.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6025  -11.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  2  0  0  0  0
  4  1  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 15  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 22 23  3  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 27 29  0  0  0  0              1 V2000 
   -5.2014  -17.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2026  -18.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4878  -19.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4896  -17.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7742  -17.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7693  -18.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9774  -19.0754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4929  -18.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9849  -17.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9174  -19.2351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9180  -20.0601    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6338  -20.4720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2039  -20.4732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9250  -20.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7179  -19.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5783  -17.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7522  -17.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3419  -16.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7565  -15.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5857  -15.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9924  -16.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3508  -14.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9414  -14.1585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2664  -20.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9100  -20.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5169  -16.3016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1026  -17.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  4  1  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 15  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 12  2  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 22 23  3  0  0  0  0
 26 27  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 26 28  0  0  0  0              1 V2000 
    0.6986  -18.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974  -18.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4122  -19.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4104  -17.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1258  -18.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1307  -18.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9226  -19.1754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4071  -18.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9151  -17.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0174  -19.3351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0180  -20.1601    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7328  -20.5720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6961  -20.5732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0250  -20.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1821  -19.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217  -17.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1478  -17.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5581  -16.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1435  -15.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3143  -15.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9076  -16.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5492  -14.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9586  -14.2585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6336  -20.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9900  -20.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3831  -16.4016    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  2  0  0  0  0
  4  1  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 15  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 12  2  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 22 23  3  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 26 28  0  0  0  0              1 V2000 
    7.1569  -17.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1557  -18.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8706  -18.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8688  -16.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5841  -17.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5890  -18.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3809  -18.4671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8655  -17.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3734  -17.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4409  -18.6268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4403  -19.4518    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7255  -19.8637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1544  -19.8648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4333  -20.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6404  -19.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7800  -16.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6061  -16.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0165  -15.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6018  -14.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7726  -14.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3660  -15.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0075  -14.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4170  -13.5502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4484  -19.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7079  -20.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0919  -19.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  2  0  0  0  0
  4  1  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 12  2  0  0  0  0
 15  7  1  0  0  0  0
 15 24  1  0  0  0  0
 15 26  1  6  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 22 23  3  0  0  0  0
 24 25  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 64 72  0  0  0  0              1 V2000 
   -0.1649   -4.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3355    4.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2581   -3.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8663   -4.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5467   -4.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185    3.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8301    3.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3045    3.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1649   -3.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5931    3.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2581   -4.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8765   -5.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188    4.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8353    2.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5467   -2.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0471   -3.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1083    4.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5931    2.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    4.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5881   -5.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7587   -2.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1237    1.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037    3.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569   -5.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5417    3.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5881   -4.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5267    3.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0471   -4.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4703   -2.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445   -3.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1649   -5.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2996   -5.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2695    5.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5417    1.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1811   -2.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5267   -3.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9029   -2.0935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2695    6.6877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7683   -2.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2942   -3.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0676   -3.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5417   -1.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    5.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0164   -5.8317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8360    5.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2996   -4.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6240    5.5121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1756    1.6655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5579    5.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0316   -2.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2736   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2584    3.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8353    3.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2584    2.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9810    5.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9700    1.8356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6971   -0.2217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9081   -1.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6145   -2.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5315    5.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7073   -1.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9803    1.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6971    0.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 13  1  0  0  0  0
  2 51  1  1  0  0  0
  3 15  1  0  0  0  0
  3 52  1  1  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7 25  1  0  0  0  0
  7 54  1  1  0  0  0
  8 10  1  0  0  0  0
  8  2  1  0  0  0  0
  9  1  1  0  0  0  0
  9 30  1  1  0  0  0
 10  6  1  0  0  0  0
 11  5  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 12 31  1  0  0  0  0
 13 17  1  0  0  0  0
 13 47  1  6  0  0  0
 14 34  1  6  0  0  0
 14  7  1  0  0  0  0
 15  9  1  0  0  0  0
 16  3  1  0  0  0  0
 16 21  1  0  0  0  0
 16 50  1  1  0  0  0
 16 36  1  0  0  0  0
  6 17  1  1  0  0  0
 18 22  1  0  0  0  0
 18 48  1  6  0  0  0
 10 18  1  6  0  0  0
 19  2  1  0  0  0  0
 19 27  1  1  0  0  0
 20 12  2  0  0  0  0
 20 32  1  0  0  0  0
 22 14  1  0  0  0  0
  8 23  1  1  0  0  0
  5 24  1  6  0  0  0
 25 53  1  0  0  0  0
 26  4  1  0  0  0  0
 27 23  1  0  0  0  0
 11 28  1  1  0  0  0
 29 21  3  0  0  0  0
 31 24  1  0  0  0  0
 32 46  1  0  0  0  0
 33 49  1  0  0  0  0
 34 55  1  0  0  0  0
 35 41  1  0  0  0  0
 36 28  1  0  0  0  0
 37 35  1  0  0  0  0
 37 59  1  0  0  0  0
 38 33  2  0  0  0  0
 39 30  2  0  0  0  0
 40 30  1  0  0  0  0
 41 40  2  0  0  0  0
 42 39  1  0  0  0  0
 42 35  2  0  0  0  0
 43 19  1  0  0  0  0
 43 61  1  6  0  0  0
 44 32  2  0  0  0  0
 45 43  1  0  0  0  0
 46 26  1  0  0  0  0
 49 45  1  0  0  0  0
 53 55  1  0  0  0  0
 55 57  1  1  0  0  0
 56 33  1  0  0  0  0
 57 63  1  0  0  0  0
 58 62  1  0  0  0  0
 60 37  1  0  0  0  0
 62 59  1  0  0  0  0
 63 64  1  0  0  0  0
 64 58  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 36 42  0  0  0  0              1 V2000 
   21.1994   -7.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9764   -8.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3577  -10.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2619   -9.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2523   -6.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9518  -10.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4945   -4.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0393   -5.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8206   -5.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7564   -4.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7030  -11.1184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4203   -4.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8328  -11.0129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5310  -10.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6328   -4.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6158   -8.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1518   -9.7190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1502   -6.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3895   -9.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5960   -9.9173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2143   -8.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9090  -11.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4372   -5.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0130   -4.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0333   -3.7201    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.3801   -7.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4407   -6.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4792   -5.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9278   -9.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6723   -5.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3231   -6.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7719   -6.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9634   -6.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3867   -8.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4796   -9.6961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8202  -10.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  2  0  0  0  0
  2 34  2  0  0  0  0
  3 22  1  6  0  0  0
  3 20  1  0  0  0  0
  3 14  1  0  0  0  0
  4 14  1  0  0  0  0
  4 35  1  6  0  0  0
  5 32  2  0  0  0  0
  6 19  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  2  0  0  0  0
  9 31  1  0  0  0  0
  9 24  1  0  0  0  0
 10  7  1  0  0  0  0
 11  6  1  0  0  0  0
 12 15  1  0  0  0  0
 15 25  1  0  0  0  0
 15 23  2  0  0  0  0
 16  1  1  0  0  0  0
 17 36  1  0  0  0  0
 18 27  2  0  0  0  0
 20 19  1  0  0  0  0
 20 29  1  0  0  0  0
 21 34  1  0  0  0  0
 21 16  2  0  0  0  0
 22 11  1  0  0  0  0
 23  8  1  0  0  0  0
 24 10  1  0  0  0  0
 24 12  2  0  0  0  0
 26  2  1  0  0  0  0
 27  5  1  0  0  0  0
 28 30  2  0  0  0  0
 29  4  1  0  0  0  0
 30 18  1  0  0  0  0
 31 18  1  0  0  0  0
 31 33  2  0  0  0  0
 32 28  1  0  0  0  0
 33 26  1  0  0  0  0
 34 17  1  0  0  0  0
 35 21  1  0  0  0  0
 36 13  2  0  0  0  0
 36 35  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 33 37  0  0  0  0              1 V2000 
    4.0876  -15.9160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0100  -13.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2992  -14.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0141  -14.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7289  -13.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7289  -12.3691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4438  -13.6073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1590  -13.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9423  -13.4414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4219  -12.7697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9312  -12.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1483  -12.3675    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5848  -14.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5899  -16.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3013  -15.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8700  -15.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8745  -14.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0913  -14.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6026  -15.2487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0797  -16.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3601  -17.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3510  -17.9644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0620  -18.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7836  -17.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7892  -17.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0543  -19.2110    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7300  -14.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2952  -13.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7283  -15.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4434  -16.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1582  -15.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1535  -14.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4379  -14.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 20  1  0  0  0  0
  2  5  1  0  0  0  0
  2 28  1  0  0  0  0
  3 13  2  0  0  0  0
  4  3  1  0  0  0  0
  4  2  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 15  3  1  0  0  0  0
 16 14  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  1  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 27  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 31 34  0  0  0  0              1 V2000 
    3.3937  -14.5576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3146  -12.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9021  -11.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4896  -12.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6042  -13.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3186  -13.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0331  -11.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0331  -11.0126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7476  -12.2501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4626  -11.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2453  -12.0844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7247  -11.4129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2343  -10.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4518  -11.0110    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8902  -13.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8953  -14.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6063  -14.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1757  -14.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1802  -13.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3974  -13.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9091  -13.8907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3859  -15.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6667  -15.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6576  -16.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3682  -17.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0894  -16.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0950  -15.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3605  -17.8508    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0341  -13.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0361  -14.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7516  -14.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 22  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  2  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  2  0  0  0  0
  6  2  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 17  5  1  0  0  0  0
 18 16  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21  1  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 31 34  0  0  0  0              1 V2000 
    3.2951   -6.1851    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8996   -6.9082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7236   -6.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0117   -1.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024   -2.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9927   -2.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076   -1.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943   -2.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3975   -1.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9043   -0.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3513   -2.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7339   -0.6038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2614   -1.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0944   -2.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7145   -2.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5017   -2.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6654   -1.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0441   -0.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3675   -3.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6621   -3.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0893   -3.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9423   -3.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2373   -3.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2531   -4.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9798   -4.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6818   -4.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1055   -4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2757   -3.0634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5658   -2.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9990   -5.7566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5720   -5.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 31  1  0  0  0  0
  2  1  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  8  2  0  0  0  0
  6 28  1  0  0  0  0
  7  4  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9  7  2  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 27  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 30  1  0  0  0  0
 26 20  1  0  0  0  0
 28 29  1  0  0  0  0
 30  1  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 29 32  0  0  0  0              1 V2000 
    9.6517   -5.9266    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2567   -6.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0799   -6.6301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3685   -1.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5592   -2.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3488   -2.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9640   -0.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9500   -1.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7534   -1.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2597   -0.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7064   -2.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0886   -0.3497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6159   -0.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4490   -1.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0684   -2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0187   -1.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3979   -0.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7226   -3.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0176   -3.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4438   -3.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2984   -3.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5940   -3.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6098   -4.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3359   -4.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0374   -4.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4600   -4.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3551   -5.4984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9292   -5.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 29  1  0  0  0  0
  2  1  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  8  2  0  0  0  0
  7  4  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9  7  2  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 27  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 28  1  0  0  0  0
 26 20  1  0  0  0  0
 28  1  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 28 31  0  0  0  0              1 V2000 
   16.5372   -6.1131    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.1421   -6.8355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9653   -6.8164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2541   -1.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4447   -2.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2342   -2.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8494   -0.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8354   -2.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6387   -1.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1450   -0.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5916   -2.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9739   -0.5367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5009   -1.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3341   -1.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9535   -2.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7402   -2.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9037   -1.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2829   -0.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6079   -3.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9030   -3.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3289   -3.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1839   -3.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4796   -3.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4953   -4.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2213   -4.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9227   -4.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2405   -5.6849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8147   -5.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 28  1  0  0  0  0
  2  1  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  8  2  0  0  0  0
  7  4  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9  7  2  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 20  1  0  0  0  0
 27  1  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 27 30  0  0  0  0              1 V2000 
   24.1873   -6.2944    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.7927   -7.0161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6152   -6.9970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9044   -1.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0949   -2.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8838   -2.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4993   -1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4843   -2.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2879   -1.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7938   -0.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2399   -2.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6217   -0.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1484   -1.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9817   -2.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6006   -2.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3864   -2.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5498   -1.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9296   -1.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2561   -3.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5520   -3.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8334   -3.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1297   -3.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1455   -4.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8709   -5.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5717   -4.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8901   -5.8666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4655   -5.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 27  1  0  0  0  0
  2  1  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  8  2  0  0  0  0
  7  4  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9  7  2  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  2  3  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 20  1  0  0  0  0
 26  1  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 22 24  0  0  0  0              1 V2000 
   -2.6111    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -1.4973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9086    1.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0476    2.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5150    3.2942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2640    1.9946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2594    0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1517    3.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5010   -0.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2433    2.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3495    2.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    1.3486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6176   -0.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647   -1.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  4  1  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  2  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 36 39  0  0  0  0              1 V2000 
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -1.2602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3513   -1.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2606   -2.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1146   -2.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6146   -2.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3749   -3.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6352   -5.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1352   -5.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3749   -3.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1749    2.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517    3.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8114    5.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2965    5.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2218    4.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6621    2.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2344    3.5980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9745    4.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7442    6.5239    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6187    1.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6251    2.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6549    0.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9971   -3.0138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2935   -3.7700    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3352   -3.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2889   -4.9699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3304   -4.3741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  3 32  1  0  0  0  0
  4  1  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9  5  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 26 27  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 33 36  2  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 30 33  0  0  0  0              1 V2000 
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -1.2602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3513   -1.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2606   -2.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1146   -2.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6146   -2.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3749   -3.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6352   -5.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1352   -5.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3749   -3.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1749    2.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517    3.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8114    5.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2965    5.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2218    4.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6621    2.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2344    3.5980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9745    4.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7442    6.5239    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3560    1.3452    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9991   -2.7132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  3 30  1  0  0  0  0
  4  1  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9  5  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 22 24  0  0  0  0              1 V2000 
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1749    2.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517    3.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8114    5.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2965    5.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2218    4.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6621    2.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2344    3.5980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9745    4.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4099    4.3989    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9971   -3.0138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2935   -3.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2889   -4.9699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3352   -3.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  3 19  1  0  0  0  0
  4  1  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 10  1  0  0  0  0
 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 23 25  0  0  0  0              1 V2000 
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1749    2.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517    3.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8114    5.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2965    5.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2218    4.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6621    2.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7889    0.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6187    1.4919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6251    2.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9971   -3.0138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2935   -3.7700    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3352   -3.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2889   -4.9699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3304   -4.3741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  3 19  1  0  0  0  0
  4  1  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  2  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 26 28  0  0  0  0              1 V2000 
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1749    2.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517    3.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8114    5.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2965    5.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2218    4.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6621    2.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7889    0.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6187    1.4919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6251    2.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9971   -3.0138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2935   -3.7700    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3352   -3.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2889   -4.9699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3304   -4.3741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2344    3.5980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9745    4.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4099    4.3989    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  3 19  1  0  0  0  0
  4  1  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 10  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 14 15  0  0  0  0              1 V2000 
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9971   -3.0138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2935   -3.7700    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3352   -3.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2889   -4.9699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3304   -4.3741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  3 10  1  0  0  0  0
  4  1  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 37 40  0  0  0  0              1 V2000 
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -1.2602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3513   -1.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2606   -2.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1146   -2.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6146   -2.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3749   -3.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6352   -5.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1352   -5.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3749   -3.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1749    2.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517    3.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8114    5.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2965    5.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2218    4.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6621    2.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2344    3.5980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9745    4.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7442    6.5239    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9971   -3.0138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6202    1.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6557    0.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6279    2.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6632    2.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2935   -3.7700    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3352   -3.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2889   -4.9699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3304   -4.3741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  3 29  1  0  0  0  0
  4  1  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9  5  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 26 27  1  0  0  0  0
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 34 37  2  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 33 36  0  0  0  0              1 V2000 
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1749    2.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517    3.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8114    5.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2965    5.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2218    4.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6621    2.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2344    3.5980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9745    4.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7442    6.5239    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9971   -3.0138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6187    1.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6251    2.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6549    0.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2935   -3.7700    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3352   -3.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2889   -4.9699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3304   -4.3741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -1.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3505   -1.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1107   -2.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3709   -3.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -3.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1108   -2.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  3 20  1  0  0  0  0
  4  1  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9  5  1  0  0  0  0
  9 11  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 17 18  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  2  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 29 32  0  0  0  0              1 V2000 
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1749    2.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6621    2.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2218    4.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2965    5.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8114    5.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517    3.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9971   -3.0138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2935   -3.7700    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3352   -3.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2889   -4.9699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3304   -4.3741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2344    3.5980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9745    4.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4099    4.3990    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0896    0.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9234    1.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4199    1.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   -0.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2418   -1.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7453   -1.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  3 16  1  0  0  0  0
  4  1  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 24  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  2  0  0  0  0
 21 22  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 25 27  0  0  0  0              1 V2000 
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1749    2.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6621    2.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2218    4.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2965    5.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8114    5.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517    3.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9971   -3.0138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2935   -3.7700    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3352   -3.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2889   -4.9699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3304   -4.3741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2344    3.5980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9745    4.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7889    0.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7442    6.5239    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3560    1.3452    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  3 16  1  0  0  0  0
  4  1  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 23  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 23 25  0  0  0  0              1 V2000 
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1749    2.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6621    2.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2218    4.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2965    5.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8114    5.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517    3.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9971   -3.0138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2935   -3.7700    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3352   -3.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2889   -4.9699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3304   -4.3741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2344    3.5980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4099    4.3990    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9745    4.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  3 16  1  0  0  0  0
  4  1  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 21 23  0  0  0  0              1 V2000 
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1749    2.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517    3.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8114    5.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2965    5.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2218    4.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6621    2.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9971   -3.0138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2935   -3.7700    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3352   -3.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2889   -4.9699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3304   -4.3741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    6.1439    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  3 16  1  0  0  0  0
  4  1  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  2  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 22 24  0  0  0  0              1 V2000 
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1749    2.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517    3.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8114    5.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2965    5.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2218    4.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6621    2.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9971   -3.0138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2935   -3.7700    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3352   -3.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2889   -4.9699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3304   -4.3741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2344    3.5980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9745    4.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  3 16  1  0  0  0  0
  4  1  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 21 23  0  0  0  0              1 V2000 
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1749    2.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517    3.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8114    5.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2965    5.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2218    4.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6621    2.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9971   -3.0138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2935   -3.7700    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3352   -3.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2889   -4.9699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3304   -4.3741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7442    6.5239    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  3 16  1  0  0  0  0
  4  1  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  2  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 18 19  0  0  0  0              1 V2000 
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -1.4977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5988    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6380    2.1004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2526   -1.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2524   -0.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4979    1.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0317    0.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3473   -2.1495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3982   -1.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  1  1  0  0  0  0
  8  9  3  0  0  0  0
 11  7  1  0  0  0  0
 12  2  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 18 19  0  0  0  0              1 V2000 
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -1.4977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5988    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6380    2.1004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383   -1.3500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2526   -1.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2524   -0.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4979    1.0528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0317    0.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3473   -2.1495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3982   -1.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  1  1  0  0  0  0
  8  9  3  0  0  0  0
 11  7  1  0  0  0  0
 12  2  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
$$$$

     RDKit          2D 0   0.00000     0.00000     0

 30 31  0  0  0  0              1 V2000 
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031   -3.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0351   -3.6026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0432   -3.5993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031    3.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0432    3.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383   -1.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2387    0.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2024    2.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8934   -5.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1924   -6.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4915   -5.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4915   -3.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1925   -3.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5972    1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951    3.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933    3.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8916    4.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9336    3.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  3  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  3  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
$$$$
