0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.5599    2.9636    4.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367    0.7604    3.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1578    2.3983    5.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6346    0.1951    4.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9995    2.1444    3.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1950    1.0143    5.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    3.9492   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448   -2.3668    2.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -1.4283    1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658   -0.9585    7.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.7561    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857   -1.2000    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   -0.1470   -1.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1221   -1.2470    1.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    3.7086   -0.7423 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    4.9182   -0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8024    0.4632    6.9571 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188    0.9993   -3.2208 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5274    4.0428    4.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777    0.1146    2.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163    3.0414    6.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6660   -0.8837    4.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4780   -3.3480    2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -2.3812    3.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5860   -2.2352    2.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.3691    0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6995   -0.6109    0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9831   -1.4542    2.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250   -1.2665    8.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169   -1.4012    6.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8934   -1.2914    6.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2441    2.1510    1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8796    3.7368    2.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9155   -2.1778   -0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -1.0732    0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892    0.0772   -1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.1622   -2.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -0.2435   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    3.2301    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2105   -0.2940    2.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0984    2.1174   -2.5060 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.5599    2.9636    4.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367    0.7604    3.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1578    2.3983    5.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6346    0.1951    4.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9995    2.1444    3.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1950    1.0143    5.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    3.9492   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448   -2.3668    2.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -1.4283    1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3645    1.3589    7.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.7561    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857   -1.2000    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   -0.1470   -1.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1221   -1.2470    1.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    3.7086   -0.7423 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    4.9182   -0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8024    0.4632    6.9571 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0282   -1.5176   -3.0316 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5274    4.0428    4.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777    0.1146    2.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163    3.0414    6.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6660   -0.8837    4.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4780   -3.3480    2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -2.3812    3.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5860   -2.2352    2.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.3691    0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6995   -0.6109    0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9831   -1.4542    2.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802    0.7894    8.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1821    2.0386    8.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5118    1.9374    7.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2441    2.1510    1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8796    3.7368    2.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9155   -2.1778   -0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -1.0732    0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3229    0.7800   -2.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029   -0.2332   -1.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -0.2435   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    3.2301    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2105   -0.2940    2.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2464   -1.1554   -3.2254 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    1.1046    3.4520    4.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3717    1.0879    3.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031    3.1726    5.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3702    0.8084    4.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7390    2.4094    3.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2642    1.8510    5.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    3.6880    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600    0.7060   -3.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009    0.6064   -3.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5676    0.2058    6.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8240    2.7114    2.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.1680   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.1629    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2729    0.8293   -2.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3938    3.1537    0.0044 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8148    4.7623   -0.3623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2416    1.5789    6.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1005   -0.9648    1.4894 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3840    4.4846    3.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8607    0.2694    3.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876    3.9888    5.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0887   -0.2230    4.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3898   -0.2991   -4.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002    1.4223   -4.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3499    0.9001   -3.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1795   -0.4060   -3.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    0.7411   -2.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2659    1.3106   -4.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3616    0.1295    7.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9139   -0.2266    5.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6797   -0.3320    6.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5712    1.9067    2.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.6151    2.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891   -1.1819   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590    0.0030   -1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3443   -2.1553    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2607   -1.1696    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.2913   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457    3.4715    1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935    1.8536   -2.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661   -1.0482    0.4710 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
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 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.5599    2.9636    4.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367    0.7604    3.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1578    2.3983    5.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6346    0.1951    4.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9995    2.1444    3.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1950    1.0143    5.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    3.9492   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600    0.7060   -3.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009    0.6064   -3.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658   -0.9585    7.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.7561    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.1680   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.1629    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2729    0.8293   -2.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    3.7086   -0.7423 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    4.9182   -0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8024    0.4632    6.9571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1005   -0.9648    1.4894 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5274    4.0428    4.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777    0.1146    2.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163    3.0414    6.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6660   -0.8837    4.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3898   -0.2991   -4.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002    1.4223   -4.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3499    0.9001   -3.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1795   -0.4060   -3.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    0.7411   -2.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2659    1.3106   -4.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250   -1.2665    8.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169   -1.4012    6.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8934   -1.2914    6.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2441    2.1510    1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8796    3.7368    2.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891   -1.1819   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590    0.0030   -1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3443   -2.1553    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2607   -1.1696    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.2913   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    3.2301    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935    1.8536   -2.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661   -1.0482    0.4710 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    1.1046    3.4520    4.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3717    1.0879    3.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031    3.1726    5.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3702    0.8084    4.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7390    2.4094    3.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2642    1.8510    5.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    3.6880    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7399   -1.9439   -3.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958   -1.5054   -3.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5676    0.2058    6.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8240    2.7114    2.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.1680   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.1629    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5678   -1.5399   -2.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3938    3.1537    0.0044 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8148    4.7623   -0.3623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2416    1.5789    6.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1005   -0.9648    1.4894 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3840    4.4846    3.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8607    0.2694    3.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876    3.9888    5.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0887   -0.2230    4.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0456   -1.2097   -3.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6472   -2.9193   -3.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5541   -2.0125   -2.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4973   -0.7486   -4.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6579   -1.2710   -2.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7897   -2.4725   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3616    0.1295    7.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9139   -0.2266    5.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6797   -0.3320    6.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5712    1.9067    2.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.6151    2.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4554    0.0693   -1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2618    0.6005   -2.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3443   -2.1553    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2607   -1.1696    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.2913   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457    3.4715    1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8196   -2.3113   -1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661   -1.0482    0.4710 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.5599    2.9636    4.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367    0.7604    3.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1578    2.3983    5.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6346    0.1951    4.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9995    2.1444    3.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1950    1.0143    5.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    3.9492   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517   -1.9336   -3.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4111   -2.0293   -2.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3645    1.3589    7.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.7561    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8183   -0.4202   -1.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379   -1.1542    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9526   -1.7987   -1.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    3.7086   -0.7423 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    4.9182   -0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8024    0.4632    6.9571 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2643   -1.2529    1.9588 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5274    4.0428    4.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777    0.1146    2.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163    3.0414    6.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6660   -0.8837    4.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2768   -1.1701   -3.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1635   -2.9184   -3.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0019   -1.8102   -2.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7406   -1.2668   -2.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0772   -1.9923   -1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5312   -3.0066   -2.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802    0.7894    8.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1821    2.0386    8.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5118    1.9374    7.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2441    2.1510    1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8796    3.7368    2.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5265   -0.3865   -0.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1373    0.3560   -1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0786   -2.1467   -0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1956   -0.9616    0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2835   -0.0906   -1.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    3.2301    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6795   -2.5875   -1.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9354   -1.5426    1.4392 H   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
  2  4  2  0  0  0  0
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  3  6  2  0  0  0  0
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  5 12  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
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  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.5599    2.9636    4.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367    0.7604    3.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1578    2.3983    5.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6346    0.1951    4.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9995    2.1444    3.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1950    1.0143    5.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    3.9492   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5814    0.8263   -4.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4984    0.2711   -2.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658   -0.9585    7.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.7561    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1576   -0.0364   -2.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935   -1.0158    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0658    0.8109   -3.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    3.7086   -0.7423 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    4.9182   -0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8024    0.4632    6.9571 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2770   -1.2946    1.9411 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5274    4.0428    4.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777    0.1146    2.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163    3.0414    6.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6660   -0.8837    4.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5372   -0.1822   -4.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402    1.4327   -5.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4290    1.2454   -4.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373   -0.7647   -3.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8943    0.2974   -1.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1624    0.8641   -3.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250   -1.2665    8.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169   -1.4012    6.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8934   -1.2914    6.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2441    2.1510    1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8796    3.7368    2.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163   -1.0550   -2.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8643    0.3613   -2.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3065   -0.6066    0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3741   -1.9932   -0.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6099   -0.5156   -0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    3.2301    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0883    1.8452   -2.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2316   -0.0085    2.3114 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.9599    4.9659    3.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5767    4.7023    3.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7491    6.2206    4.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659    5.9570    3.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735    4.2068    3.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4523    6.7162    4.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021    3.3407    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448   -2.3668    2.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -1.4283    1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1041    8.3863    4.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012    2.8477    2.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857   -1.2000    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   -0.1470   -1.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1221   -1.2470    1.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6264    2.5923    1.0571 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852    4.3830   -0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2471    7.9406    4.8827 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188    0.9993   -3.2208 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9737    4.5881    3.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2756    4.1176    2.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5992    6.8076    4.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6466    6.3374    3.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4780   -3.3480    2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -2.3812    3.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5860   -2.2352    2.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.3691    0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6995   -0.6109    0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9831   -1.4542    2.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1260    9.3767    5.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5421    8.4429    3.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6743    7.6777    5.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2634    2.1863    2.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870    2.4032    3.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9155   -2.1778   -0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -1.0732    0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892    0.0772   -1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.1622   -2.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -0.2435   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838    3.6327    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2105   -0.2940    2.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0984    2.1174   -2.5060 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.5599    2.9636    4.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367    0.7604    3.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1578    2.3983    5.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6346    0.1951    4.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9995    2.1444    3.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1950    1.0143    5.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    3.9492   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7399   -1.9439   -3.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958   -1.5054   -3.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658   -0.9585    7.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.7561    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.1680   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.1629    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5678   -1.5399   -2.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    3.7086   -0.7423 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    4.9182   -0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8024    0.4632    6.9571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1005   -0.9648    1.4894 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5274    4.0428    4.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777    0.1146    2.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163    3.0414    6.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6660   -0.8837    4.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0456   -1.2097   -3.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6472   -2.9193   -3.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5541   -2.0125   -2.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4973   -0.7486   -4.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6579   -1.2710   -2.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7897   -2.4725   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250   -1.2665    8.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169   -1.4012    6.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8934   -1.2914    6.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2441    2.1510    1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8796    3.7368    2.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4554    0.0693   -1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2618    0.6005   -2.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3443   -2.1553    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2607   -1.1696    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.2913   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    3.2301    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8196   -2.3113   -1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661   -1.0482    0.4710 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.5599    2.9636    4.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367    0.7604    3.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1578    2.3983    5.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6346    0.1951    4.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9995    2.1444    3.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1950    1.0143    5.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    3.9492   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600    0.7060   -3.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009    0.6064   -3.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658   -0.9585    7.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.7561    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.1680   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.1629    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2729    0.8293   -2.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    3.7086   -0.7423 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    4.9182   -0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8024    0.4632    6.9571 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8231   -2.8607   -0.0305 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5274    4.0428    4.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777    0.1146    2.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163    3.0414    6.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6660   -0.8837    4.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3898   -0.2991   -4.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002    1.4223   -4.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3499    0.9001   -3.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1795   -0.4060   -3.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    0.7411   -2.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2659    1.3106   -4.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250   -1.2665    8.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169   -1.4012    6.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8934   -1.2914    6.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2441    2.1510    1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8796    3.7368    2.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891   -1.1819   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590    0.0030   -1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0079   -0.9303    1.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6470   -1.1638    0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.2913   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    3.2301    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935    1.8536   -2.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071   -2.6026   -0.3099 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    1.1046    3.4520    4.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3717    1.0879    3.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031    3.1726    5.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3702    0.8084    4.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7390    2.4094    3.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2642    1.8510    5.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    3.6880    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2995    1.9286   -2.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1700    0.2520   -4.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8485    2.6924    6.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8240    2.7114    2.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.1680   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.1629    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0459    0.4425   -3.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3938    3.1537    0.0044 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8148    4.7623   -0.3623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2416    1.5789    6.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1005   -0.9648    1.4894 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3840    4.4846    3.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8607    0.2694    3.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876    3.9888    5.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0887   -0.2230    4.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5465    2.5122   -2.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5971    2.3401   -3.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1290    2.0846   -2.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0827    0.7611   -3.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4044   -0.8086   -4.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863    0.6690   -5.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6108    2.3355    7.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0818    3.2419    7.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3008    3.3515    6.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5712    1.9067    2.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.6151    2.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7449   -1.2169   -1.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3803    0.3400   -1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3443   -2.1553    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2607   -1.1696    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.2913   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457    3.4715    1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8375   -0.0858   -3.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661   -1.0482    0.4710 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.9599    4.9659    3.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5767    4.7023    3.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7491    6.2206    4.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659    5.9570    3.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735    4.2068    3.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4523    6.7162    4.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021    3.3407    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600    0.7060   -3.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009    0.6064   -3.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1041    8.3863    4.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012    2.8477    2.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.1680   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.1629    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2729    0.8293   -2.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6264    2.5923    1.0571 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852    4.3830   -0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2471    7.9406    4.8827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1005   -0.9648    1.4894 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9737    4.5881    3.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2756    4.1176    2.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5992    6.8076    4.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6466    6.3374    3.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3898   -0.2991   -4.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002    1.4223   -4.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3499    0.9001   -3.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1795   -0.4060   -3.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    0.7411   -2.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2659    1.3106   -4.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1260    9.3767    5.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5421    8.4429    3.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6743    7.6777    5.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2634    2.1863    2.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870    2.4032    3.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891   -1.1819   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590    0.0030   -1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3443   -2.1553    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2607   -1.1696    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.2913   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838    3.6327    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935    1.8536   -2.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661   -1.0482    0.4710 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6339    4.5017    3.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3013    5.0748    3.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8648    5.7276    4.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5321    6.3007    4.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3519    4.1754    3.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141    6.6271    4.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021    3.3407    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448   -2.3668    2.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -1.4283    1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3746    8.0925    5.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012    2.8477    2.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857   -1.2000    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   -0.1470   -1.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1221   -1.2470    1.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6264    2.5923    1.0571 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852    4.3830   -0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0400    7.8232    5.0950 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188    0.9993   -3.2208 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4586    3.8073    3.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2992    4.8288    3.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    5.9764    4.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7096    6.9970    4.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4780   -3.3480    2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -2.3812    3.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5860   -2.2352    2.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.3691    0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6995   -0.6109    0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9831   -1.4542    2.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4160    9.0788    5.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6756    7.3331    6.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0475    8.0581    4.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0901    2.4990    2.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7860    2.1092    2.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9155   -2.1778   -0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -1.0732    0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892    0.0772   -1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.1622   -2.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -0.2435   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838    3.6327    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2105   -0.2940    2.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0984    2.1174   -2.5060 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.5599    2.9636    4.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367    0.7604    3.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1578    2.3983    5.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6346    0.1951    4.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9995    2.1444    3.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1950    1.0143    5.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    3.9492   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2995    1.9286   -2.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1700    0.2520   -4.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3645    1.3589    7.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.7561    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.1680   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.1629    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0459    0.4425   -3.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    3.7086   -0.7423 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    4.9182   -0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8024    0.4632    6.9571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1005   -0.9648    1.4894 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5274    4.0428    4.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777    0.1146    2.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163    3.0414    6.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6660   -0.8837    4.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5465    2.5122   -2.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5971    2.3401   -3.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1290    2.0846   -2.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0827    0.7611   -3.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4044   -0.8086   -4.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863    0.6690   -5.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802    0.7894    8.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1821    2.0386    8.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5118    1.9374    7.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2441    2.1510    1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8796    3.7368    2.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7449   -1.2169   -1.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3803    0.3400   -1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3443   -2.1553    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2607   -1.1696    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.2913   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    3.2301    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8375   -0.0858   -3.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661   -1.0482    0.4710 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    0.9193    2.6531    4.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9386    0.5669    3.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0384    1.9569    4.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0578   -0.1293    4.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8695    1.9579    3.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1075    0.5660    5.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    3.6880    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600    0.7060   -3.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009    0.6064   -3.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6266   -1.5339    5.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8240    2.7114    2.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.1680   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.1629    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2729    0.8293   -2.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013    3.3647   -1.0888 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9861    4.5444    0.7022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7523   -0.1129    5.8230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1005   -0.9648    1.4894 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8579    3.7367    4.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6759    0.0172    2.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6998    2.5038    5.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167   -1.2127    4.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3898   -0.2991   -4.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002    1.4223   -4.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3499    0.9001   -3.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1795   -0.4060   -3.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    0.7411   -2.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2659    1.3106   -4.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3716   -1.9506    6.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942   -1.9300    4.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3786   -1.8037    6.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7887    2.1870    2.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0275    3.6858    2.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891   -1.1819   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590    0.0030   -1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3443   -2.1553    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2607   -1.1696    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.2913   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457    3.4715    1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935    1.8536   -2.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661   -1.0482    0.4710 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.5599    2.9636    4.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367    0.7604    3.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1578    2.3983    5.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6346    0.1951    4.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9995    2.1444    3.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1950    1.0143    5.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    3.9492   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448   -2.3668    2.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -1.4283    1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658   -0.9585    7.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.7561    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857   -1.2000    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   -0.1470   -1.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1221   -1.2470    1.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    3.7086   -0.7423 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    4.9182   -0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8024    0.4632    6.9571 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4562   -1.7647   -2.7422 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5274    4.0428    4.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777    0.1146    2.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163    3.0414    6.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6660   -0.8837    4.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4780   -3.3480    2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -2.3812    3.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5860   -2.2352    2.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.3691    0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6995   -0.6109    0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9831   -1.4542    2.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250   -1.2665    8.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169   -1.4012    6.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8934   -1.2914    6.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2441    2.1510    1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8796    3.7368    2.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9155   -2.1778   -0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -1.0732    0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0689    0.5833   -2.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4790    0.1230   -1.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -0.2435   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    3.2301    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2105   -0.2940    2.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1341   -1.8244   -2.9470 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6339    4.5017    3.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3013    5.0748    3.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8648    5.7276    4.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5321    6.3007    4.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3519    4.1754    3.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141    6.6271    4.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021    3.3407    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600    0.7060   -3.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009    0.6064   -3.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3746    8.0925    5.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012    2.8477    2.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.1680   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.1629    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2729    0.8293   -2.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6264    2.5923    1.0571 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852    4.3830   -0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0400    7.8232    5.0950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1005   -0.9648    1.4894 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4586    3.8073    3.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2992    4.8288    3.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    5.9764    4.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7096    6.9970    4.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3898   -0.2991   -4.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002    1.4223   -4.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3499    0.9001   -3.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1795   -0.4060   -3.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    0.7411   -2.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2659    1.3106   -4.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4160    9.0788    5.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6756    7.3331    6.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0475    8.0581    4.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0901    2.4990    2.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7860    2.1092    2.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891   -1.1819   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590    0.0030   -1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3443   -2.1553    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2607   -1.1696    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.2913   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838    3.6327    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935    1.8536   -2.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661   -1.0482    0.4710 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    1.1046    3.4520    4.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3717    1.0879    3.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031    3.1726    5.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3702    0.8084    4.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7390    2.4094    3.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2642    1.8510    5.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    3.6880    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088   -2.4074   -2.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1288   -1.2778   -4.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5676    0.2058    6.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8240    2.7114    2.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8959   -0.0607   -2.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7533   -0.7523   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8753   -1.4453   -2.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3938    3.1537    0.0044 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8148    4.7623   -0.3623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2416    1.5789    6.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0903   -1.0095    1.4784 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3840    4.4846    3.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8607    0.2694    3.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876    3.9888    5.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0887   -0.2230    4.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9240   -2.0112   -2.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8762   -3.3823   -2.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7227   -2.5723   -1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1108   -0.8288   -4.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3716   -0.6354   -4.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1084   -2.2475   -4.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3616    0.1295    7.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9139   -0.2266    5.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6797   -0.3320    6.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5712    1.9067    2.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.6151    2.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1641    0.5814   -2.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8794    0.3981   -2.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5740   -0.1457   -0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8092   -1.7281   -0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -0.7035   -0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457    3.4715    1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1166   -1.8966   -2.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0250    0.2841    1.8184 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.9599    4.9659    3.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5767    4.7023    3.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7491    6.2206    4.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659    5.9570    3.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735    4.2068    3.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4523    6.7162    4.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021    3.3407    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448   -2.3668    2.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -1.4283    1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4026    8.6635    5.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012    2.8477    2.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857   -1.2000    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   -0.1470   -1.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1221   -1.2470    1.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6264    2.5923    1.0571 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852    4.3830   -0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2471    7.9406    4.8827 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0282   -1.5176   -3.0316 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9737    4.5881    3.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2756    4.1176    2.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5992    6.8076    4.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6466    6.3374    3.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4780   -3.3480    2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -2.3812    3.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5860   -2.2352    2.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.3691    0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6995   -0.6109    0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9831   -1.4542    2.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0979    9.6227    5.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9289    8.0802    6.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0642    8.8263    4.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2634    2.1863    2.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870    2.4032    3.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9155   -2.1778   -0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -1.0732    0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3229    0.7800   -2.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029   -0.2332   -1.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -0.2435   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838    3.6327    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2105   -0.2940    2.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2464   -1.1554   -3.2254 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    1.1046    3.4520    4.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3717    1.0879    3.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031    3.1726    5.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3702    0.8084    4.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7390    2.4094    3.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2642    1.8510    5.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    3.6880    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600    0.7060   -3.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009    0.6064   -3.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5676    0.2058    6.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8240    2.7114    2.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.1680   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.1629    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2729    0.8293   -2.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3938    3.1537    0.0044 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8148    4.7623   -0.3623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2416    1.5789    6.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8231   -2.8607   -0.0305 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3840    4.4846    3.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8607    0.2694    3.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876    3.9888    5.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0887   -0.2230    4.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3898   -0.2991   -4.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002    1.4223   -4.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3499    0.9001   -3.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1795   -0.4060   -3.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    0.7411   -2.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2659    1.3106   -4.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3616    0.1295    7.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9139   -0.2266    5.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6797   -0.3320    6.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5712    1.9067    2.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.6151    2.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891   -1.1819   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590    0.0030   -1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0079   -0.9303    1.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6470   -1.1638    0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.2913   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457    3.4715    1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935    1.8536   -2.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071   -2.6026   -0.3099 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    1.1046    3.4520    4.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3717    1.0879    3.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031    3.1726    5.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3702    0.8084    4.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7390    2.4094    3.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2642    1.8510    5.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    3.6880    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600    0.7060   -3.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009    0.6064   -3.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8485    2.6924    6.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8240    2.7114    2.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.1680   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.1629    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2729    0.8293   -2.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013    3.3647   -1.0888 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9861    4.5444    0.7022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2416    1.5789    6.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1005   -0.9648    1.4894 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3840    4.4846    3.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8607    0.2694    3.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876    3.9888    5.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0887   -0.2230    4.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3898   -0.2991   -4.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002    1.4223   -4.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3499    0.9001   -3.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1795   -0.4060   -3.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    0.7411   -2.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2659    1.3106   -4.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6108    2.3355    7.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0818    3.2419    7.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3008    3.3515    6.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5712    1.9067    2.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.6151    2.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891   -1.1819   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590    0.0030   -1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3443   -2.1553    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2607   -1.1696    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.2913   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457    3.4715    1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935    1.8536   -2.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661   -1.0482    0.4710 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.9599    4.9659    3.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5767    4.7023    3.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7491    6.2206    4.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659    5.9570    3.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735    4.2068    3.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4523    6.7162    4.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021    3.3407    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517   -1.9336   -3.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4111   -2.0293   -2.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1041    8.3863    4.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012    2.8477    2.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8183   -0.4202   -1.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379   -1.1542    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9526   -1.7987   -1.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6264    2.5923    1.0571 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852    4.3830   -0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2471    7.9406    4.8827 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2643   -1.2529    1.9588 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9737    4.5881    3.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2756    4.1176    2.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5992    6.8076    4.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6466    6.3374    3.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2768   -1.1701   -3.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1635   -2.9184   -3.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0019   -1.8102   -2.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7406   -1.2668   -2.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0772   -1.9923   -1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5312   -3.0066   -2.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1260    9.3767    5.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5421    8.4429    3.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6743    7.6777    5.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2634    2.1863    2.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870    2.4032    3.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5265   -0.3865   -0.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1373    0.3560   -1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0786   -2.1467   -0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1956   -0.9616    0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2835   -0.0906   -1.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838    3.6327    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6795   -2.5875   -1.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9354   -1.5426    1.4392 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    4.1758    5.0224    2.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7543    3.6906    4.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1945    6.0330    3.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7729    4.7012    5.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4557    3.8511    3.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4930    5.8725    5.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    3.9492   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448   -2.3668    2.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -1.4283    1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7726    6.6294    7.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.7561    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857   -1.2000    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   -0.1470   -1.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1221   -1.2470    1.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    3.7086   -0.7423 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    4.9182   -0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5115    6.8590    5.9454 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188    0.9993   -3.2208 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7252    5.1563    1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1905    2.7813    4.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7573    6.9433    3.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2246    4.5702    6.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4780   -3.3480    2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -2.3812    3.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5860   -2.2352    2.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.3691    0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6995   -0.6109    0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9831   -1.4542    2.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8717    7.4938    7.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7194    6.4859    6.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1509    5.7325    7.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3807    1.7805    2.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    2.7669    1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9155   -2.1778   -0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -1.0732    0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892    0.0772   -1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.1622   -2.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -0.2435   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    3.2301    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2105   -0.2940    2.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0984    2.1174   -2.5060 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.9599    4.9659    3.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5767    4.7023    3.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7491    6.2206    4.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659    5.9570    3.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735    4.2068    3.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4523    6.7162    4.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021    3.3407    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7399   -1.9439   -3.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958   -1.5054   -3.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4026    8.6635    5.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012    2.8477    2.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.1680   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.1629    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5678   -1.5399   -2.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6264    2.5923    1.0571 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852    4.3830   -0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2471    7.9406    4.8827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1005   -0.9648    1.4894 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9737    4.5881    3.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2756    4.1176    2.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5992    6.8076    4.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6466    6.3374    3.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0456   -1.2097   -3.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6472   -2.9193   -3.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5541   -2.0125   -2.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4973   -0.7486   -4.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6579   -1.2710   -2.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7897   -2.4725   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0979    9.6227    5.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9289    8.0802    6.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0642    8.8263    4.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2634    2.1863    2.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870    2.4032    3.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4554    0.0693   -1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2618    0.6005   -2.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3443   -2.1553    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2607   -1.1696    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.2913   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838    3.6327    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8196   -2.3113   -1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661   -1.0482    0.4710 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6339    4.5017    3.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3013    5.0748    3.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8648    5.7276    4.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5321    6.3007    4.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3519    4.1754    3.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141    6.6271    4.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021    3.3407    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517   -1.9336   -3.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4111   -2.0293   -2.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3746    8.0925    5.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012    2.8477    2.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8183   -0.4202   -1.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379   -1.1542    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9526   -1.7987   -1.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6264    2.5923    1.0571 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852    4.3830   -0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0400    7.8232    5.0950 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2643   -1.2529    1.9588 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4586    3.8073    3.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2992    4.8288    3.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    5.9764    4.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7096    6.9970    4.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2768   -1.1701   -3.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1635   -2.9184   -3.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0019   -1.8102   -2.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7406   -1.2668   -2.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0772   -1.9923   -1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5312   -3.0066   -2.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4160    9.0788    5.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6756    7.3331    6.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0475    8.0581    4.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0901    2.4990    2.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7860    2.1092    2.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5265   -0.3865   -0.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1373    0.3560   -1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0786   -2.1467   -0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1956   -0.9616    0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2835   -0.0906   -1.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838    3.6327    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6795   -2.5875   -1.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9354   -1.5426    1.4392 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.9599    4.9659    3.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5767    4.7023    3.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7491    6.2206    4.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659    5.9570    3.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735    4.2068    3.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4523    6.7162    4.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021    3.3407    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600    0.7060   -3.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009    0.6064   -3.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1041    8.3863    4.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012    2.8477    2.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.1680   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.1629    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2729    0.8293   -2.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6264    2.5923    1.0571 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852    4.3830   -0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2471    7.9406    4.8827 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8231   -2.8607   -0.0305 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9737    4.5881    3.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2756    4.1176    2.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5992    6.8076    4.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6466    6.3374    3.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3898   -0.2991   -4.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002    1.4223   -4.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3499    0.9001   -3.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1795   -0.4060   -3.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    0.7411   -2.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2659    1.3106   -4.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1260    9.3767    5.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5421    8.4429    3.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6743    7.6777    5.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2634    2.1863    2.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870    2.4032    3.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891   -1.1819   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590    0.0030   -1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0079   -0.9303    1.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6470   -1.1638    0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.2913   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838    3.6327    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935    1.8536   -2.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071   -2.6026   -0.3099 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    4.7048    4.9214    2.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1177    4.3547    3.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0052    6.1100    2.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4181    5.5433    4.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7610    4.0437    2.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3619    6.4210    4.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    3.9492   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448   -2.3668    2.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -1.4283    1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6302    8.4325    4.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.7561    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857   -1.2000    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   -0.1470   -1.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1221   -1.2470    1.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    3.7086   -0.7423 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    4.9182   -0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6554    7.5810    4.7439 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188    0.9993   -3.2208 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2109    4.6875    1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3809    3.6767    4.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7415    6.7899    2.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9137    5.7799    5.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4780   -3.3480    2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -2.3812    3.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5860   -2.2352    2.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.3691    0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6995   -0.6109    0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9831   -1.4542    2.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7697    9.3225    4.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5767    7.8918    4.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2972    8.7201    3.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1991    1.9778    2.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3437    2.4137    1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9155   -2.1778   -0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -1.0732    0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892    0.0772   -1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.1622   -2.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -0.2435   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    3.2301    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2105   -0.2940    2.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0984    2.1174   -2.5060 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.5599    2.9636    4.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367    0.7604    3.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1578    2.3983    5.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6346    0.1951    4.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9995    2.1444    3.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1950    1.0143    5.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    3.9492   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0827   -2.6433   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368   -3.6211    1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658   -0.9585    7.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.7561    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857   -1.2000    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   -0.1470   -1.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4447   -2.6030    0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    3.7086   -0.7423 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    4.9182   -0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8024    0.4632    6.9571 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188    0.9993   -3.2208 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5274    4.0428    4.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777    0.1146    2.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163    3.0414    6.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6660   -0.8837    4.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5362   -2.3479    0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4438   -3.6473   -0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4555   -1.9490   -0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5731   -3.3662    2.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0309   -3.6549    1.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5729   -4.6259    0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250   -1.2665    8.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169   -1.4012    6.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8934   -1.2914    6.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2441    2.1510    1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8796    3.7368    2.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0788   -1.2659    0.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6208   -0.9272    1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892    0.0772   -1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.1622   -2.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -0.2435   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    3.2301    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8377   -2.9077   -0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0984    2.1174   -2.5060 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.5276    2.1475    4.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4981    0.4068    2.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612    1.2130    5.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317   -0.5277    3.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1463    1.7443    3.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6130   -0.1245    5.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    3.9492   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2995    1.9286   -2.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1700    0.2520   -4.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389   -2.3865    5.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.7561    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.1680   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.1629    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0459    0.4425   -3.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    3.7086   -0.7423 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    4.9182   -0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3528   -1.0361    6.1071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1005   -0.9648    1.4894 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2498    3.1873    4.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9804    0.0839    2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7791    1.5329    6.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083   -1.5680    3.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5465    2.5122   -2.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5971    2.3401   -3.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1290    2.0846   -2.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0827    0.7611   -3.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4044   -0.8086   -4.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863    0.6690   -5.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4741   -3.0090    6.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2110   -2.7478    4.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8159   -2.4312    5.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3624    2.4771    1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431    3.7203    2.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7449   -1.2169   -1.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3803    0.3400   -1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3443   -2.1553    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2607   -1.1696    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.2913   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    3.2301    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8375   -0.0858   -3.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661   -1.0482    0.4710 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.5599    2.9636    4.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367    0.7604    3.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1578    2.3983    5.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6346    0.1951    4.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9995    2.1444    3.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1950    1.0143    5.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    3.9492   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088   -2.4074   -2.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1288   -1.2778   -4.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658   -0.9585    7.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.7561    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8959   -0.0607   -2.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7533   -0.7523   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8753   -1.4453   -2.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    3.7086   -0.7423 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    4.9182   -0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8024    0.4632    6.9571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0903   -1.0095    1.4784 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5274    4.0428    4.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777    0.1146    2.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163    3.0414    6.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6660   -0.8837    4.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9240   -2.0112   -2.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8762   -3.3823   -2.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7227   -2.5723   -1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1108   -0.8288   -4.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3716   -0.6354   -4.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1084   -2.2475   -4.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250   -1.2665    8.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169   -1.4012    6.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8934   -1.2914    6.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2441    2.1510    1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8796    3.7368    2.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1641    0.5814   -2.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8794    0.3981   -2.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5740   -0.1457   -0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8092   -1.7281   -0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -0.7035   -0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    3.2301    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1166   -1.8966   -2.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0250    0.2841    1.8184 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    4.1758    5.0224    2.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7543    3.6906    4.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1945    6.0330    3.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7729    4.7012    5.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4557    3.8511    3.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4930    5.8725    5.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    3.9492   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600    0.7060   -3.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009    0.6064   -3.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7726    6.6294    7.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.7561    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.1680   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.1629    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2729    0.8293   -2.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    3.7086   -0.7423 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    4.9182   -0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5115    6.8590    5.9454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1005   -0.9648    1.4894 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7252    5.1563    1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1905    2.7813    4.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7573    6.9433    3.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2246    4.5702    6.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3898   -0.2991   -4.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002    1.4223   -4.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3499    0.9001   -3.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1795   -0.4060   -3.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    0.7411   -2.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2659    1.3106   -4.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8717    7.4938    7.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7194    6.4859    6.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1509    5.7325    7.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3807    1.7805    2.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    2.7669    1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891   -1.1819   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590    0.0030   -1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3443   -2.1553    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2607   -1.1696    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.2913   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    3.2301    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935    1.8536   -2.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661   -1.0482    0.4710 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    0.9193    2.6531    4.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9386    0.5669    3.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0384    1.9569    4.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0578   -0.1293    4.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8695    1.9579    3.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1075    0.5660    5.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    3.6880    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2995    1.9286   -2.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1700    0.2520   -4.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6266   -1.5339    5.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8240    2.7114    2.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.1680   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.1629    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0459    0.4425   -3.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3938    3.1537    0.0044 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8148    4.7623   -0.3623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7523   -0.1129    5.8230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1005   -0.9648    1.4894 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8579    3.7367    4.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6759    0.0172    2.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6998    2.5038    5.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167   -1.2127    4.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5465    2.5122   -2.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5971    2.3401   -3.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1290    2.0846   -2.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0827    0.7611   -3.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4044   -0.8086   -4.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863    0.6690   -5.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3716   -1.9506    6.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942   -1.9300    4.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3786   -1.8037    6.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7887    2.1870    2.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0275    3.6858    2.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7449   -1.2169   -1.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3803    0.3400   -1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3443   -2.1553    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2607   -1.1696    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.2913   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457    3.4715    1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8375   -0.0858   -3.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661   -1.0482    0.4710 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6339    4.5017    3.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3013    5.0748    3.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8648    5.7276    4.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5321    6.3007    4.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3519    4.1754    3.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141    6.6271    4.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021    3.3407    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600    0.7060   -3.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009    0.6064   -3.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3746    8.0925    5.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012    2.8477    2.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.1680   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.1629    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2729    0.8293   -2.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6264    2.5923    1.0571 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852    4.3830   -0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0400    7.8232    5.0950 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8231   -2.8607   -0.0305 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4586    3.8073    3.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2992    4.8288    3.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    5.9764    4.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7096    6.9970    4.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3898   -0.2991   -4.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002    1.4223   -4.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3499    0.9001   -3.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1795   -0.4060   -3.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    0.7411   -2.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2659    1.3106   -4.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4160    9.0788    5.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6756    7.3331    6.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0475    8.0581    4.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0901    2.4990    2.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7860    2.1092    2.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891   -1.1819   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590    0.0030   -1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0079   -0.9303    1.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6470   -1.1638    0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.2913   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838    3.6327    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935    1.8536   -2.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071   -2.6026   -0.3099 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    0.9193    2.6531    4.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9386    0.5669    3.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0384    1.9569    4.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0578   -0.1293    4.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8695    1.9579    3.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1075    0.5660    5.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    3.6880    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7399   -1.9439   -3.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958   -1.5054   -3.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6266   -1.5339    5.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8240    2.7114    2.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.1680   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.1629    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5678   -1.5399   -2.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013    3.3647   -1.0888 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9861    4.5444    0.7022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7523   -0.1129    5.8230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1005   -0.9648    1.4894 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8579    3.7367    4.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6759    0.0172    2.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6998    2.5038    5.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167   -1.2127    4.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0456   -1.2097   -3.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6472   -2.9193   -3.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5541   -2.0125   -2.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4973   -0.7486   -4.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6579   -1.2710   -2.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7897   -2.4725   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3716   -1.9506    6.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942   -1.9300    4.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3786   -1.8037    6.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7887    2.1870    2.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0275    3.6858    2.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4554    0.0693   -1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2618    0.6005   -2.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3443   -2.1553    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2607   -1.1696    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.2913   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457    3.4715    1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8196   -2.3113   -1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661   -1.0482    0.4710 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    4.7048    4.9214    2.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1177    4.3547    3.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0052    6.1100    2.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4181    5.5433    4.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7610    4.0437    2.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3619    6.4210    4.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    3.9492   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600    0.7060   -3.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009    0.6064   -3.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6302    8.4325    4.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.7561    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.1680   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.1629    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2729    0.8293   -2.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    3.7086   -0.7423 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    4.9182   -0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6554    7.5810    4.7439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1005   -0.9648    1.4894 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2109    4.6875    1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3809    3.6767    4.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7415    6.7899    2.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9137    5.7799    5.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3898   -0.2991   -4.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002    1.4223   -4.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3499    0.9001   -3.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1795   -0.4060   -3.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    0.7411   -2.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2659    1.3106   -4.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7697    9.3225    4.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5767    7.8918    4.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2972    8.7201    3.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1991    1.9778    2.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3437    2.4137    1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891   -1.1819   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590    0.0030   -1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3443   -2.1553    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2607   -1.1696    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.2913   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    3.2301    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935    1.8536   -2.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661   -1.0482    0.4710 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    1.1046    3.4520    4.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3717    1.0879    3.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031    3.1726    5.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3702    0.8084    4.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7390    2.4094    3.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2642    1.8510    5.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    3.6880    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6389   -1.9321   -2.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5607   -1.2669   -4.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8485    2.6924    6.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8240    2.7114    2.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8959   -0.0607   -2.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7533   -0.7523   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3527   -1.4129   -2.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3938    3.1537    0.0044 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8148    4.7623   -0.3623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2416    1.5789    6.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0903   -1.0095    1.4784 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3840    4.4846    3.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8607    0.2694    3.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876    3.9888    5.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0887   -0.2230    4.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4637   -1.2245   -2.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9438   -2.8914   -2.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009   -2.0809   -0.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3380   -0.5267   -4.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6398   -0.9472   -4.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8755   -2.2177   -4.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6108    2.3355    7.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0818    3.2419    7.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3008    3.3515    6.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5712    1.9067    2.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.6151    2.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    0.2643   -2.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6712    0.6901   -2.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5740   -0.1457   -0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8092   -1.7281   -0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -0.7035   -0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457    3.4715    1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678   -2.1625   -2.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0250    0.2841    1.8184 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.5599    2.9636    4.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367    0.7604    3.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1578    2.3983    5.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6346    0.1951    4.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9995    2.1444    3.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1950    1.0143    5.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    3.9492   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5302   -2.9881   -0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3407   -3.6380    0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3645    1.3589    7.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.7561    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857   -1.2000    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   -0.1470   -1.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8852   -2.6357   -0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    3.7086   -0.7423 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    4.9182   -0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8024    0.4632    6.9571 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188    0.9993   -3.2208 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5274    4.0428    4.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777    0.1146    2.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163    3.0414    6.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6660   -0.8837    4.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2517   -2.9042    0.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5777   -4.0102   -1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8623   -2.3060   -1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7012   -3.5802    1.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3724   -3.4447    1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2871   -4.6631    0.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802    0.7894    8.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1821    2.0386    8.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5118    1.9374    7.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2441    2.1510    1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8796    3.7368    2.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -1.0428    0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3415   -1.1249    1.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892    0.0772   -1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.1622   -2.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -0.2435   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    3.2301    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5581   -2.7383   -1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0984    2.1174   -2.5060 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.9599    4.9659    3.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5767    4.7023    3.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7491    6.2206    4.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659    5.9570    3.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735    4.2068    3.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4523    6.7162    4.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021    3.3407    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2995    1.9286   -2.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1700    0.2520   -4.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4026    8.6635    5.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012    2.8477    2.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.1680   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.1629    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0459    0.4425   -3.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6264    2.5923    1.0571 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852    4.3830   -0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2471    7.9406    4.8827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1005   -0.9648    1.4894 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9737    4.5881    3.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2756    4.1176    2.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5992    6.8076    4.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6466    6.3374    3.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5465    2.5122   -2.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5971    2.3401   -3.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1290    2.0846   -2.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0827    0.7611   -3.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4044   -0.8086   -4.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863    0.6690   -5.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0979    9.6227    5.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9289    8.0802    6.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0642    8.8263    4.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2634    2.1863    2.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870    2.4032    3.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7449   -1.2169   -1.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3803    0.3400   -1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3443   -2.1553    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2607   -1.1696    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.2913   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838    3.6327    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8375   -0.0858   -3.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661   -1.0482    0.4710 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6611    4.9029    3.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4951    4.1028    4.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5054    6.0343    4.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3394    5.2341    4.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6559    3.9371    3.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3447    6.2000    4.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    3.6880    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448   -2.3668    2.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -1.4283    1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    8.2519    5.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8240    2.7114    2.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857   -1.2000    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   -0.1470   -1.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1221   -1.2470    1.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3938    3.1537    0.0044 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8148    4.7623   -0.3623 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1932    7.3042    5.7133 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188    0.9993   -3.2208 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5688    4.7824    2.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7068    3.3552    4.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2920    6.7834    4.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4330    5.3574    5.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4780   -3.3480    2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -2.3812    3.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5860   -2.2352    2.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.3691    0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6995   -0.6109    0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9831   -1.4542    2.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0110    9.0836    6.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    7.7635    6.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4213    8.6191    4.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3316    1.8561    2.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8921    2.4604    2.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9155   -2.1778   -0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -1.0732    0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892    0.0772   -1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.1622   -2.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -0.2435   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457    3.4715    1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2105   -0.2940    2.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0984    2.1174   -2.5060 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.9599    4.9659    3.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5767    4.7023    3.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7491    6.2206    4.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659    5.9570    3.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735    4.2068    3.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4523    6.7162    4.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021    3.3407    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5814    0.8263   -4.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4984    0.2711   -2.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1041    8.3863    4.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012    2.8477    2.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1576   -0.0364   -2.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935   -1.0158    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0658    0.8109   -3.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6264    2.5923    1.0571 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852    4.3830   -0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2471    7.9406    4.8827 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2770   -1.2946    1.9411 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9737    4.5881    3.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2756    4.1176    2.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5992    6.8076    4.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6466    6.3374    3.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5372   -0.1822   -4.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402    1.4327   -5.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4290    1.2454   -4.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373   -0.7647   -3.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8943    0.2974   -1.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1624    0.8641   -3.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1260    9.3767    5.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5421    8.4429    3.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6743    7.6777    5.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2634    2.1863    2.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870    2.4032    3.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163   -1.0550   -2.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8643    0.3613   -2.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3065   -0.6066    0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3741   -1.9932   -0.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6099   -0.5156   -0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838    3.6327    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0883    1.8452   -2.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2316   -0.0085    2.3114 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.5599    2.9636    4.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367    0.7604    3.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1578    2.3983    5.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6346    0.1951    4.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9995    2.1444    3.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1950    1.0143    5.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    3.9492   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448   -2.3668    2.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -1.4283    1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3645    1.3589    7.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.7561    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857   -1.2000    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   -0.1470   -1.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1221   -1.2470    1.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0375    3.6993   -1.1713 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3160    4.9175    0.2767 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8024    0.4632    6.9571 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188    0.9993   -3.2208 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5274    4.0428    4.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777    0.1146    2.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163    3.0414    6.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6660   -0.8837    4.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4780   -3.3480    2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -2.3812    3.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5860   -2.2352    2.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.3691    0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6995   -0.6109    0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9831   -1.4542    2.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802    0.7894    8.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1821    2.0386    8.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5118    1.9374    7.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2441    2.1510    1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8796    3.7368    2.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9155   -2.1778   -0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -1.0732    0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892    0.0772   -1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.1622   -2.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -0.2435   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    3.2301    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2105   -0.2940    2.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0984    2.1174   -2.5060 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    1.1046    3.4520    4.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3717    1.0879    3.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031    3.1726    5.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3702    0.8084    4.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7390    2.4094    3.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2642    1.8510    5.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    3.6880    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5302   -2.9881   -0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3407   -3.6380    0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5676    0.2058    6.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8240    2.7114    2.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857   -1.2000    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   -0.1470   -1.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8852   -2.6357   -0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3938    3.1537    0.0044 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8148    4.7623   -0.3623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2416    1.5789    6.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188    0.9993   -3.2208 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3840    4.4846    3.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8607    0.2694    3.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876    3.9888    5.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0887   -0.2230    4.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2517   -2.9042    0.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5777   -4.0102   -1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8623   -2.3060   -1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7012   -3.5802    1.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3724   -3.4447    1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2871   -4.6631    0.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3616    0.1295    7.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9139   -0.2266    5.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6797   -0.3320    6.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5712    1.9067    2.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.6151    2.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -1.0428    0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3415   -1.1249    1.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892    0.0772   -1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.1622   -2.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -0.2435   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457    3.4715    1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5581   -2.7383   -1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0984    2.1174   -2.5060 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    0.9193    2.6531    4.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9386    0.5669    3.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0384    1.9569    4.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0578   -0.1293    4.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8695    1.9579    3.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1075    0.5660    5.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    3.6880    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088   -2.4074   -2.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1288   -1.2778   -4.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6266   -1.5339    5.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8240    2.7114    2.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8959   -0.0607   -2.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7533   -0.7523   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8753   -1.4453   -2.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013    3.3647   -1.0888 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9861    4.5444    0.7022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7523   -0.1129    5.8230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0903   -1.0095    1.4784 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8579    3.7367    4.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6759    0.0172    2.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6998    2.5038    5.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167   -1.2127    4.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9240   -2.0112   -2.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8762   -3.3823   -2.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7227   -2.5723   -1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1108   -0.8288   -4.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3716   -0.6354   -4.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1084   -2.2475   -4.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3716   -1.9506    6.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942   -1.9300    4.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3786   -1.8037    6.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7887    2.1870    2.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0275    3.6858    2.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1641    0.5814   -2.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8794    0.3981   -2.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5740   -0.1457   -0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8092   -1.7281   -0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -0.7035   -0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457    3.4715    1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1166   -1.8966   -2.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0250    0.2841    1.8184 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.5276    2.1475    4.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4981    0.4068    2.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612    1.2130    5.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317   -0.5277    3.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1463    1.7443    3.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6130   -0.1245    5.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    3.9492   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600    0.7060   -3.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009    0.6064   -3.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389   -2.3865    5.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.7561    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.1680   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.1629    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2729    0.8293   -2.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0375    3.6993   -1.1713 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3160    4.9175    0.2767 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3528   -1.0361    6.1071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1005   -0.9648    1.4894 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2498    3.1873    4.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9804    0.0839    2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7791    1.5329    6.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083   -1.5680    3.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3898   -0.2991   -4.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002    1.4223   -4.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3499    0.9001   -3.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1795   -0.4060   -3.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    0.7411   -2.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2659    1.3106   -4.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4741   -3.0090    6.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2110   -2.7478    4.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8159   -2.4312    5.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3624    2.4771    1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431    3.7203    2.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891   -1.1819   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590    0.0030   -1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3443   -2.1553    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2607   -1.1696    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.2913   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    3.2301    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935    1.8536   -2.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661   -1.0482    0.4710 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6339    4.5017    3.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3013    5.0748    3.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8648    5.7276    4.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5321    6.3007    4.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3519    4.1754    3.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141    6.6271    4.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021    3.3407    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5814    0.8263   -4.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4984    0.2711   -2.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3746    8.0925    5.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012    2.8477    2.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1576   -0.0364   -2.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935   -1.0158    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0658    0.8109   -3.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6264    2.5923    1.0571 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852    4.3830   -0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0400    7.8232    5.0950 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2770   -1.2946    1.9411 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4586    3.8073    3.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2992    4.8288    3.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    5.9764    4.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7096    6.9970    4.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5372   -0.1822   -4.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402    1.4327   -5.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4290    1.2454   -4.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373   -0.7647   -3.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8943    0.2974   -1.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1624    0.8641   -3.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4160    9.0788    5.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6756    7.3331    6.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0475    8.0581    4.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0901    2.4990    2.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7860    2.1092    2.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163   -1.0550   -2.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8643    0.3613   -2.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3065   -0.6066    0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3741   -1.9932   -0.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6099   -0.5156   -0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838    3.6327    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0883    1.8452   -2.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2316   -0.0085    2.3114 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.5599    2.9636    4.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367    0.7604    3.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1578    2.3983    5.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6346    0.1951    4.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9995    2.1444    3.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1950    1.0143    5.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    3.9492   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5814    0.8263   -4.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4984    0.2711   -2.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3645    1.3589    7.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.7561    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1576   -0.0364   -2.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935   -1.0158    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0658    0.8109   -3.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    3.7086   -0.7423 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    4.9182   -0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8024    0.4632    6.9571 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5150   -1.7515    1.6909 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5274    4.0428    4.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777    0.1146    2.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163    3.0414    6.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6660   -0.8837    4.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5372   -0.1822   -4.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402    1.4327   -5.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4290    1.2454   -4.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373   -0.7647   -3.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8943    0.2974   -1.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1624    0.8641   -3.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802    0.7894    8.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1821    2.0386    8.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5118    1.9374    7.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2441    2.1510    1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8796    3.7368    2.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163   -1.0550   -2.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8643    0.3613   -2.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1683   -0.4679    0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6661   -1.8356   -0.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6099   -0.5156   -0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    3.2301    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0883    1.8452   -2.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8089   -0.5880    2.2853 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    4.1758    5.0224    2.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7543    3.6906    4.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1945    6.0330    3.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7729    4.7012    5.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4557    3.8511    3.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4930    5.8725    5.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    3.9492   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448   -2.3668    2.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -1.4283    1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2681    8.0302    5.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.7561    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857   -1.2000    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   -0.1470   -1.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1221   -1.2470    1.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    3.7086   -0.7423 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    4.9182   -0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5115    6.8590    5.9454 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0282   -1.5176   -3.0316 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7252    5.1563    1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1905    2.7813    4.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7573    6.9433    3.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2246    4.5702    6.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4780   -3.3480    2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -2.3812    3.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5860   -2.2352    2.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.3691    0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6995   -0.6109    0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9831   -1.4542    2.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1984    8.7365    6.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3133    7.7494    5.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8815    8.4874    4.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3807    1.7805    2.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    2.7669    1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9155   -2.1778   -0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -1.0732    0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3229    0.7800   -2.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029   -0.2332   -1.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -0.2435   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    3.2301    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2105   -0.2940    2.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2464   -1.1554   -3.2254 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    1.1046    3.4520    4.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3717    1.0879    3.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031    3.1726    5.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3702    0.8084    4.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7390    2.4094    3.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2642    1.8510    5.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    3.6880    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7399   -1.9439   -3.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958   -1.5054   -3.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8485    2.6924    6.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8240    2.7114    2.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.1680   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.1629    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5678   -1.5399   -2.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013    3.3647   -1.0888 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9861    4.5444    0.7022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2416    1.5789    6.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1005   -0.9648    1.4894 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3840    4.4846    3.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8607    0.2694    3.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876    3.9888    5.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0887   -0.2230    4.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0456   -1.2097   -3.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6472   -2.9193   -3.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5541   -2.0125   -2.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4973   -0.7486   -4.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6579   -1.2710   -2.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7897   -2.4725   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6108    2.3355    7.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0818    3.2419    7.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3008    3.3515    6.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5712    1.9067    2.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.6151    2.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4554    0.0693   -1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2618    0.6005   -2.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3443   -2.1553    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2607   -1.1696    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.2913   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457    3.4715    1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8196   -2.3113   -1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661   -1.0482    0.4710 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.9599    4.9659    3.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5767    4.7023    3.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7491    6.2206    4.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659    5.9570    3.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735    4.2068    3.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4523    6.7162    4.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021    3.3407    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600    0.7060   -3.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009    0.6064   -3.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4026    8.6635    5.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012    2.8477    2.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.1680   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.1629    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2729    0.8293   -2.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6264    2.5923    1.0571 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852    4.3830   -0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2471    7.9406    4.8827 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9129   -1.6746    1.3477 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9737    4.5881    3.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2756    4.1176    2.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5992    6.8076    4.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6466    6.3374    3.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3898   -0.2991   -4.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002    1.4223   -4.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3499    0.9001   -3.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1795   -0.4060   -3.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    0.7411   -2.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2659    1.3106   -4.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0979    9.6227    5.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9289    8.0802    6.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0642    8.8263    4.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2634    2.1863    2.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870    2.4032    3.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891   -1.1819   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590    0.0030   -1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3017   -0.8037    1.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0464   -2.0582    0.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.2913   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838    3.6327    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935    1.8536   -2.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2080   -0.4610    1.8308 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.5599    2.9636    4.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367    0.7604    3.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1578    2.3983    5.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6346    0.1951    4.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9995    2.1444    3.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1950    1.0143    5.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    3.9492   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6389   -1.9321   -2.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5607   -1.2669   -4.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3645    1.3589    7.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.7561    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8959   -0.0607   -2.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7533   -0.7523   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3527   -1.4129   -2.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    3.7086   -0.7423 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    4.9182   -0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8024    0.4632    6.9571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0903   -1.0095    1.4784 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5274    4.0428    4.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777    0.1146    2.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163    3.0414    6.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6660   -0.8837    4.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4637   -1.2245   -2.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9438   -2.8914   -2.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009   -2.0809   -0.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3380   -0.5267   -4.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6398   -0.9472   -4.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8755   -2.2177   -4.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802    0.7894    8.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1821    2.0386    8.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5118    1.9374    7.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2441    2.1510    1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8796    3.7368    2.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    0.2643   -2.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6712    0.6901   -2.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5740   -0.1457   -0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8092   -1.7281   -0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -0.7035   -0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    3.2301    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678   -2.1625   -2.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0250    0.2841    1.8184 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
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 16 18  1  0  0  0  0
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  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
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 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.9599    4.9659    3.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5767    4.7023    3.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7491    6.2206    4.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659    5.9570    3.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735    4.2068    3.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4523    6.7162    4.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021    3.3407    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088   -2.4074   -2.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1288   -1.2778   -4.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1041    8.3863    4.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012    2.8477    2.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8959   -0.0607   -2.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7533   -0.7523   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8753   -1.4453   -2.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6264    2.5923    1.0571 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852    4.3830   -0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2471    7.9406    4.8827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0903   -1.0095    1.4784 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9737    4.5881    3.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2756    4.1176    2.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5992    6.8076    4.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6466    6.3374    3.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9240   -2.0112   -2.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8762   -3.3823   -2.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7227   -2.5723   -1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1108   -0.8288   -4.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3716   -0.6354   -4.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1084   -2.2475   -4.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1260    9.3767    5.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5421    8.4429    3.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6743    7.6777    5.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2634    2.1863    2.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870    2.4032    3.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1641    0.5814   -2.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8794    0.3981   -2.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5740   -0.1457   -0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8092   -1.7281   -0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -0.7035   -0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838    3.6327    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1166   -1.8966   -2.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0250    0.2841    1.8184 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    4.1758    5.0224    2.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7543    3.6906    4.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1945    6.0330    3.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7729    4.7012    5.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4557    3.8511    3.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4930    5.8725    5.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    3.9492   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600    0.7060   -3.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009    0.6064   -3.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7726    6.6294    7.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.7561    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.1680   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.1629    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2729    0.8293   -2.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    3.7086   -0.7423 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    4.9182   -0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5115    6.8590    5.9454 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8231   -2.8607   -0.0305 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7252    5.1563    1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1905    2.7813    4.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7573    6.9433    3.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2246    4.5702    6.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3898   -0.2991   -4.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002    1.4223   -4.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3499    0.9001   -3.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1795   -0.4060   -3.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    0.7411   -2.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2659    1.3106   -4.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8717    7.4938    7.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7194    6.4859    6.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1509    5.7325    7.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3807    1.7805    2.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    2.7669    1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891   -1.1819   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590    0.0030   -1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0079   -0.9303    1.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6470   -1.1638    0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.2913   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    3.2301    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935    1.8536   -2.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071   -2.6026   -0.3099 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.5599    2.9636    4.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367    0.7604    3.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1578    2.3983    5.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6346    0.1951    4.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9995    2.1444    3.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1950    1.0143    5.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    3.9492   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5814    0.8263   -4.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4984    0.2711   -2.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658   -0.9585    7.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.7561    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1576   -0.0364   -2.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935   -1.0158    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0658    0.8109   -3.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    3.7086   -0.7423 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    4.9182   -0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8024    0.4632    6.9571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0568   -2.7972   -0.0623 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5274    4.0428    4.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777    0.1146    2.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163    3.0414    6.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6660   -0.8837    4.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5372   -0.1822   -4.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402    1.4327   -5.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4290    1.2454   -4.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373   -0.7647   -3.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8943    0.2974   -1.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1624    0.8641   -3.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250   -1.2665    8.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169   -1.4012    6.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8934   -1.2914    6.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2441    2.1510    1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8796    3.7368    2.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163   -1.0550   -2.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8643    0.3613   -2.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1142   -0.8436    1.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3474   -0.7836    0.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6099   -0.5156   -0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    3.2301    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0883    1.8452   -2.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2367   -2.8220    0.2839 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    4.3636    4.6080    3.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1049    4.6289    3.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6224    5.8126    3.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    5.8334    4.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1048    4.0161    3.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6225    6.4253    4.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    3.6880    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600    0.7060   -3.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009    0.6064   -3.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8082    8.1726    5.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8240    2.7114    2.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.1680   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.1629    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2729    0.8293   -2.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3938    3.1537    0.0044 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8148    4.7623   -0.3623 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8755    7.6007    5.1171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1005   -0.9648    1.4894 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1487    4.1380    2.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1212    4.1747    4.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6050    6.2690    3.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5807    6.3057    5.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3898   -0.2991   -4.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002    1.4223   -4.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3499    0.9001   -3.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1795   -0.4060   -3.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    0.7411   -2.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2659    1.3106   -4.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1437    9.1072    6.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9689    8.3774    5.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4910    7.4698    6.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1187    2.1189    3.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7547    2.1300    2.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891   -1.1819   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590    0.0030   -1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3443   -2.1553    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2607   -1.1696    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.2913   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457    3.4715    1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935    1.8536   -2.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661   -1.0482    0.4710 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    1.1046    3.4520    4.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3717    1.0879    3.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031    3.1726    5.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3702    0.8084    4.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7390    2.4094    3.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2642    1.8510    5.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    3.6880    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5814    0.8263   -4.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4984    0.2711   -2.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8485    2.6924    6.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8240    2.7114    2.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1576   -0.0364   -2.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935   -1.0158    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0658    0.8109   -3.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3938    3.1537    0.0044 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8148    4.7623   -0.3623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2416    1.5789    6.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0568   -2.7972   -0.0623 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3840    4.4846    3.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8607    0.2694    3.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876    3.9888    5.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0887   -0.2230    4.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5372   -0.1822   -4.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402    1.4327   -5.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4290    1.2454   -4.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373   -0.7647   -3.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8943    0.2974   -1.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1624    0.8641   -3.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6108    2.3355    7.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0818    3.2419    7.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3008    3.3515    6.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5712    1.9067    2.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.6151    2.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163   -1.0550   -2.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8643    0.3613   -2.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1142   -0.8436    1.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3474   -0.7836    0.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6099   -0.5156   -0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457    3.4715    1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0883    1.8452   -2.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2367   -2.8220    0.2839 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    4.7048    4.9214    2.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1177    4.3547    3.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0052    6.1100    2.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4181    5.5433    4.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7610    4.0437    2.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3619    6.4210    4.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    3.9492   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600    0.7060   -3.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009    0.6064   -3.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6302    8.4325    4.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.7561    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.1680   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.1629    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2729    0.8293   -2.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    3.7086   -0.7423 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    4.9182   -0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6554    7.5810    4.7439 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8231   -2.8607   -0.0305 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2109    4.6875    1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3809    3.6767    4.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7415    6.7899    2.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9137    5.7799    5.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3898   -0.2991   -4.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002    1.4223   -4.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3499    0.9001   -3.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1795   -0.4060   -3.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    0.7411   -2.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2659    1.3106   -4.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7697    9.3225    4.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5767    7.8918    4.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2972    8.7201    3.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1991    1.9778    2.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3437    2.4137    1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891   -1.1819   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590    0.0030   -1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0079   -0.9303    1.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6470   -1.1638    0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.2913   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1071   -2.6026   -0.3099 H   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
  2  4  2  0  0  0  0
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  3  6  2  0  0  0  0
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  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    4.0326    2.8183    3.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4599    0.8485    2.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3330    2.1001    5.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7603    0.1302    3.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0962    2.1924    2.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6967    0.7561    4.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8535    4.0543    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448   -2.3668    2.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -1.4283    1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3540   -1.3145    5.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7711    2.9699    1.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857   -1.2000    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   -0.1470   -1.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1221   -1.2470    1.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4890    4.1082   -0.9829 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9366    4.8088    0.5383 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    0.0557    6.1172 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188    0.9993   -3.2208 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7501    3.8649    3.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5120    0.3528    1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2818    2.5929    6.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0431   -0.9163    3.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4780   -3.3480    2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -2.3812    3.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5860   -2.2352    2.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.3691    0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6995   -0.6109    0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9831   -1.4542    2.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5619   -1.7553    6.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5255   -1.8500    5.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2380   -1.3845    5.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3931    2.6010    0.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0754    4.0125    1.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9155   -2.1778   -0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -1.0732    0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892    0.0772   -1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.1622   -2.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -0.2435   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6708    2.9732    1.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2105   -0.2940    2.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0984    2.1174   -2.5060 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    4.1758    5.0224    2.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7543    3.6906    4.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1945    6.0330    3.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7729    4.7012    5.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4557    3.8511    3.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4930    5.8725    5.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    3.9492   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517   -1.9336   -3.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4111   -2.0293   -2.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7726    6.6294    7.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.7561    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8183   -0.4202   -1.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379   -1.1542    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9526   -1.7987   -1.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    3.7086   -0.7423 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    4.9182   -0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5115    6.8590    5.9454 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2643   -1.2529    1.9588 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7252    5.1563    1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1905    2.7813    4.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7573    6.9433    3.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2246    4.5702    6.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2768   -1.1701   -3.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1635   -2.9184   -3.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0019   -1.8102   -2.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7406   -1.2668   -2.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0772   -1.9923   -1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5312   -3.0066   -2.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8717    7.4938    7.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7194    6.4859    6.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1509    5.7325    7.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3807    1.7805    2.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    2.7669    1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5265   -0.3865   -0.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1373    0.3560   -1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0786   -2.1467   -0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1956   -0.9616    0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2835   -0.0906   -1.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    3.2301    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6795   -2.5875   -1.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9354   -1.5426    1.4392 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6611    4.9029    3.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4951    4.1028    4.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5054    6.0343    4.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3394    5.2341    4.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6559    3.9371    3.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3447    6.2000    4.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    3.6880    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448   -2.3668    2.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -1.4283    1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9818    7.4103    6.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8240    2.7114    2.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857   -1.2000    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   -0.1470   -1.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1221   -1.2470    1.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3938    3.1537    0.0044 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8148    4.7623   -0.3623 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1932    7.3042    5.7133 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0282   -1.5176   -3.0316 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5688    4.7824    2.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7068    3.3552    4.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2920    6.7834    4.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4330    5.3574    5.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4780   -3.3480    2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -2.3812    3.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5860   -2.2352    2.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.3691    0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6995   -0.6109    0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9831   -1.4542    2.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9897    8.3369    7.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1370    7.4238    5.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8882    6.5510    7.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3316    1.8561    2.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8921    2.4604    2.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9155   -2.1778   -0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -1.0732    0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3229    0.7800   -2.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029   -0.2332   -1.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -0.2435   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457    3.4715    1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2105   -0.2940    2.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2464   -1.1554   -3.2254 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    1.1046    3.4520    4.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3717    1.0879    3.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031    3.1726    5.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3702    0.8084    4.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7390    2.4094    3.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2642    1.8510    5.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    3.6880    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2995    1.9286   -2.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1700    0.2520   -4.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5676    0.2058    6.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8240    2.7114    2.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.1680   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.1629    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0459    0.4425   -3.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013    3.3647   -1.0888 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9861    4.5444    0.7022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2416    1.5789    6.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1005   -0.9648    1.4894 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3840    4.4846    3.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8607    0.2694    3.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876    3.9888    5.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0887   -0.2230    4.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5465    2.5122   -2.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5971    2.3401   -3.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1290    2.0846   -2.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0827    0.7611   -3.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4044   -0.8086   -4.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863    0.6690   -5.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3616    0.1295    7.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9139   -0.2266    5.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6797   -0.3320    6.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5712    1.9067    2.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.6151    2.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7449   -1.2169   -1.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3803    0.3400   -1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3443   -2.1553    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2607   -1.1696    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.2913   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457    3.4715    1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8375   -0.0858   -3.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661   -1.0482    0.4710 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6339    4.5017    3.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3013    5.0748    3.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8648    5.7276    4.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5321    6.3007    4.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3519    4.1754    3.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141    6.6271    4.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021    3.3407    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088   -2.4074   -2.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1288   -1.2778   -4.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3746    8.0925    5.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012    2.8477    2.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8959   -0.0607   -2.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7533   -0.7523   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8753   -1.4453   -2.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6264    2.5923    1.0571 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852    4.3830   -0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0400    7.8232    5.0950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0903   -1.0095    1.4784 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4586    3.8073    3.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2992    4.8288    3.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    5.9764    4.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7096    6.9970    4.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9240   -2.0112   -2.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8762   -3.3823   -2.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7227   -2.5723   -1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1108   -0.8288   -4.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3716   -0.6354   -4.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1084   -2.2475   -4.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4160    9.0788    5.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6756    7.3331    6.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0475    8.0581    4.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0901    2.4990    2.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7860    2.1092    2.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1641    0.5814   -2.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8794    0.3981   -2.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5740   -0.1457   -0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8092   -1.7281   -0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -0.7035   -0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838    3.6327    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1166   -1.8966   -2.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0250    0.2841    1.8184 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    4.1758    5.0224    2.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7543    3.6906    4.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1945    6.0330    3.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7729    4.7012    5.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4557    3.8511    3.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4930    5.8725    5.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    3.9492   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7399   -1.9439   -3.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958   -1.5054   -3.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2681    8.0302    5.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.7561    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.1680   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.1629    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5678   -1.5399   -2.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    3.7086   -0.7423 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    4.9182   -0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5115    6.8590    5.9454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1005   -0.9648    1.4894 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7252    5.1563    1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1905    2.7813    4.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7573    6.9433    3.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2246    4.5702    6.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0456   -1.2097   -3.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6472   -2.9193   -3.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5541   -2.0125   -2.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4973   -0.7486   -4.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6579   -1.2710   -2.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7897   -2.4725   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1984    8.7365    6.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3133    7.7494    5.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8815    8.4874    4.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3807    1.7805    2.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    2.7669    1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4554    0.0693   -1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2618    0.6005   -2.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3443   -2.1553    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2607   -1.1696    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.2913   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    3.2301    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8196   -2.3113   -1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661   -1.0482    0.4710 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.5599    2.9636    4.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367    0.7604    3.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1578    2.3983    5.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6346    0.1951    4.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9995    2.1444    3.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1950    1.0143    5.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    3.9492   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600    0.7060   -3.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009    0.6064   -3.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3645    1.3589    7.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.7561    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.1680   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.1629    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2729    0.8293   -2.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0375    3.6993   -1.1713 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3160    4.9175    0.2767 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8024    0.4632    6.9571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1005   -0.9648    1.4894 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5274    4.0428    4.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777    0.1146    2.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163    3.0414    6.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6660   -0.8837    4.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3898   -0.2991   -4.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002    1.4223   -4.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3499    0.9001   -3.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1795   -0.4060   -3.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    0.7411   -2.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2659    1.3106   -4.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802    0.7894    8.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1821    2.0386    8.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5118    1.9374    7.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2441    2.1510    1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8796    3.7368    2.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891   -1.1819   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590    0.0030   -1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3443   -2.1553    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2607   -1.1696    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.2913   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    3.2301    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935    1.8536   -2.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661   -1.0482    0.4710 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.5599    2.9636    4.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367    0.7604    3.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1578    2.3983    5.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6346    0.1951    4.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9995    2.1444    3.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1950    1.0143    5.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    3.9492   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6074   -0.1306   -2.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1859   -0.1928   -3.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3645    1.3589    7.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.7561    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8183   -0.4202   -1.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379   -1.1542    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1930    0.2325   -2.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    3.7086   -0.7423 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    4.9182   -0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8024    0.4632    6.9571 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2643   -1.2529    1.9588 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5274    4.0428    4.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777    0.1146    2.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163    3.0414    6.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6660   -0.8837    4.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7289   -1.2114   -3.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8514    0.3430   -3.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3490    0.1997   -2.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1998   -1.2788   -3.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8331    0.1019   -3.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4270    0.2671   -4.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802    0.7894    8.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1821    2.0386    8.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5118    1.9374    7.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2441    2.1510    1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8796    3.7368    2.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9256   -1.5074   -1.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5508   -0.1080   -0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0786   -2.1467   -0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1956   -0.9616    0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2835   -0.0906   -1.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    3.2301    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1351    1.3232   -2.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9354   -1.5426    1.4392 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    4.1758    5.0224    2.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7543    3.6906    4.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1945    6.0330    3.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7729    4.7012    5.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4557    3.8511    3.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4930    5.8725    5.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    3.9492   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5814    0.8263   -4.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4984    0.2711   -2.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7726    6.6294    7.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.7561    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1576   -0.0364   -2.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935   -1.0158    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0658    0.8109   -3.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    3.7086   -0.7423 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    4.9182   -0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5115    6.8590    5.9454 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2770   -1.2946    1.9411 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7252    5.1563    1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1905    2.7813    4.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7573    6.9433    3.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2246    4.5702    6.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5372   -0.1822   -4.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402    1.4327   -5.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4290    1.2454   -4.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373   -0.7647   -3.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8943    0.2974   -1.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1624    0.8641   -3.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8717    7.4938    7.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7194    6.4859    6.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1509    5.7325    7.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3807    1.7805    2.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    2.7669    1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163   -1.0550   -2.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8643    0.3613   -2.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3065   -0.6066    0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3741   -1.9932   -0.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6099   -0.5156   -0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    3.2301    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0883    1.8452   -2.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2316   -0.0085    2.3114 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    4.3636    4.6080    3.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1049    4.6289    3.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6224    5.8126    3.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    5.8334    4.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1048    4.0161    3.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6225    6.4253    4.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    3.6880    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448   -2.3668    2.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -1.4283    1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1841    8.1506    4.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8240    2.7114    2.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857   -1.2000    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   -0.1470   -1.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1221   -1.2470    1.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3938    3.1537    0.0044 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8148    4.7623   -0.3623 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8755    7.6007    5.1171 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0282   -1.5176   -3.0316 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1487    4.1380    2.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1212    4.1747    4.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6050    6.2690    3.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5807    6.3057    5.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4780   -3.3480    2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -2.3812    3.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5860   -2.2352    2.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.3691    0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6995   -0.6109    0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9831   -1.4542    2.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2515    9.0877    5.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9146    7.4403    5.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3887    8.3297    3.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1187    2.1189    3.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7547    2.1300    2.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9155   -2.1778   -0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -1.0732    0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3229    0.7800   -2.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029   -0.2332   -1.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -0.2435   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457    3.4715    1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2105   -0.2940    2.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2464   -1.1554   -3.2254 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    4.1758    5.0224    2.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7543    3.6906    4.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1945    6.0330    3.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7729    4.7012    5.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4557    3.8511    3.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4930    5.8725    5.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    3.9492   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2995    1.9286   -2.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1700    0.2520   -4.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2681    8.0302    5.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.7561    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.1680   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.1629    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0459    0.4425   -3.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    3.7086   -0.7423 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    4.9182   -0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5115    6.8590    5.9454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1005   -0.9648    1.4894 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7252    5.1563    1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1905    2.7813    4.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7573    6.9433    3.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2246    4.5702    6.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5465    2.5122   -2.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5971    2.3401   -3.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1290    2.0846   -2.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0827    0.7611   -3.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4044   -0.8086   -4.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863    0.6690   -5.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1984    8.7365    6.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3133    7.7494    5.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8815    8.4874    4.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3807    1.7805    2.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    2.7669    1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7449   -1.2169   -1.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3803    0.3400   -1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3443   -2.1553    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2607   -1.1696    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.2913   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    3.2301    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8375   -0.0858   -3.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661   -1.0482    0.4710 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    0.0568    4.1526    3.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0887    1.7432    3.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2806    4.2153    3.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4261    1.8059    3.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6527    2.9163    2.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0220    3.0422    3.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021    3.3407    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600    0.7060   -3.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009    0.6064   -3.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0262    1.8664    4.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012    2.8477    2.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.1680   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.1629    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2729    0.8293   -2.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6264    2.5923    1.0571 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852    4.3830   -0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3270    3.1040    4.1503 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8231   -2.8607   -0.0305 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6264    5.0717    3.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3675    0.7757    2.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7395    5.1812    3.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9982    0.8886    3.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3898   -0.2991   -4.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002    1.4223   -4.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3499    0.9001   -3.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1795   -0.4060   -3.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    0.7411   -2.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2659    1.3106   -4.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0565    2.0586    4.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0281    1.3590    3.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5238    1.2366    5.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5546    1.9333    2.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6347    3.6801    3.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891   -1.1819   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590    0.0030   -1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0079   -0.9303    1.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6470   -1.1638    0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.2913   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838    3.6327    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935    1.8536   -2.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071   -2.6026   -0.3099 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    0.9193    2.6531    4.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9386    0.5669    3.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0384    1.9569    4.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0578   -0.1293    4.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8695    1.9579    3.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1075    0.5660    5.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    3.6880    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6389   -1.9321   -2.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5607   -1.2669   -4.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6987    0.6603    6.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8240    2.7114    2.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8959   -0.0607   -2.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7533   -0.7523   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3527   -1.4129   -2.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013    3.3647   -1.0888 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9861    4.5444    0.7022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7523   -0.1129    5.8230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0903   -1.0095    1.4784 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8579    3.7367    4.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6759    0.0172    2.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6998    2.5038    5.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167   -1.2127    4.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4637   -1.2245   -2.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9438   -2.8914   -2.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009   -2.0809   -0.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3380   -0.5267   -4.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6398   -0.9472   -4.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8755   -2.2177   -4.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228   -0.0039    7.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613    1.3484    7.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3206    1.2326    5.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7887    2.1870    2.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0275    3.6858    2.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    0.2643   -2.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6712    0.6901   -2.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5740   -0.1457   -0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8092   -1.7281   -0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -0.7035   -0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457    3.4715    1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678   -2.1625   -2.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0250    0.2841    1.8184 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    0.9193    2.6531    4.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9386    0.5669    3.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0384    1.9569    4.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0578   -0.1293    4.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8695    1.9579    3.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1075    0.5660    5.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    3.6880    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5814    0.8263   -4.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4984    0.2711   -2.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6266   -1.5339    5.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8240    2.7114    2.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1576   -0.0364   -2.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935   -1.0158    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0658    0.8109   -3.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3938    3.1537    0.0044 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8148    4.7623   -0.3623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7523   -0.1129    5.8230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0568   -2.7972   -0.0623 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8579    3.7367    4.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6759    0.0172    2.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6998    2.5038    5.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167   -1.2127    4.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5372   -0.1822   -4.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402    1.4327   -5.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4290    1.2454   -4.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373   -0.7647   -3.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8943    0.2974   -1.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1624    0.8641   -3.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3716   -1.9506    6.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942   -1.9300    4.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3786   -1.8037    6.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7887    2.1870    2.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0275    3.6858    2.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163   -1.0550   -2.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8643    0.3613   -2.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1142   -0.8436    1.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3474   -0.7836    0.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6099   -0.5156   -0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457    3.4715    1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0883    1.8452   -2.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2367   -2.8220    0.2839 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    4.7048    4.9214    2.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1177    4.3547    3.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0052    6.1100    2.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4181    5.5433    4.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7610    4.0437    2.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3619    6.4210    4.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    3.9492   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5814    0.8263   -4.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4984    0.2711   -2.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6302    8.4325    4.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.7561    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1576   -0.0364   -2.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935   -1.0158    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0658    0.8109   -3.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    3.7086   -0.7423 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    4.9182   -0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6554    7.5810    4.7439 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2770   -1.2946    1.9411 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2109    4.6875    1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3809    3.6767    4.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7415    6.7899    2.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9137    5.7799    5.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5372   -0.1822   -4.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402    1.4327   -5.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4290    1.2454   -4.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373   -0.7647   -3.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8943    0.2974   -1.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1624    0.8641   -3.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7697    9.3225    4.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5767    7.8918    4.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2972    8.7201    3.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1991    1.9778    2.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3437    2.4137    1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163   -1.0550   -2.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8643    0.3613   -2.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3065   -0.6066    0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3741   -1.9932   -0.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6099   -0.5156   -0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    3.2301    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0883    1.8452   -2.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2316   -0.0085    2.3114 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    0.9193    2.6531    4.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9386    0.5669    3.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0384    1.9569    4.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0578   -0.1293    4.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8695    1.9579    3.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1075    0.5660    5.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    3.6880    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600    0.7060   -3.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009    0.6064   -3.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6266   -1.5339    5.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8240    2.7114    2.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.1680   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.1629    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2729    0.8293   -2.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013    3.3647   -1.0888 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9861    4.5444    0.7022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7523   -0.1129    5.8230 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8231   -2.8607   -0.0305 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8579    3.7367    4.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6759    0.0172    2.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6998    2.5038    5.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167   -1.2127    4.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3898   -0.2991   -4.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002    1.4223   -4.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3499    0.9001   -3.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1795   -0.4060   -3.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    0.7411   -2.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2659    1.3106   -4.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3716   -1.9506    6.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942   -1.9300    4.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3786   -1.8037    6.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7887    2.1870    2.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0275    3.6858    2.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891   -1.1819   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590    0.0030   -1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0079   -0.9303    1.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6470   -1.1638    0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.2913   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457    3.4715    1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935    1.8536   -2.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071   -2.6026   -0.3099 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    1.1046    3.4520    4.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3717    1.0879    3.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031    3.1726    5.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3702    0.8084    4.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7390    2.4094    3.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2642    1.8510    5.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    3.6880    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600    0.7060   -3.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009    0.6064   -3.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8485    2.6924    6.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8240    2.7114    2.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.1680   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.1629    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2729    0.8293   -2.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013    3.3647   -1.0888 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9861    4.5444    0.7022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2416    1.5789    6.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8231   -2.8607   -0.0305 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3840    4.4846    3.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8607    0.2694    3.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876    3.9888    5.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0887   -0.2230    4.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3898   -0.2991   -4.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002    1.4223   -4.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3499    0.9001   -3.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1795   -0.4060   -3.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    0.7411   -2.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2659    1.3106   -4.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6108    2.3355    7.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0818    3.2419    7.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3008    3.3515    6.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5712    1.9067    2.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.6151    2.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891   -1.1819   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590    0.0030   -1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0079   -0.9303    1.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6470   -1.1638    0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.2913   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457    3.4715    1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935    1.8536   -2.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071   -2.6026   -0.3099 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    0.9193    2.6531    4.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9386    0.5669    3.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0384    1.9569    4.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0578   -0.1293    4.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8695    1.9579    3.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1075    0.5660    5.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    3.6880    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5302   -2.9881   -0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3407   -3.6380    0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6266   -1.5339    5.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8240    2.7114    2.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857   -1.2000    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   -0.1470   -1.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8852   -2.6357   -0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013    3.3647   -1.0888 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9861    4.5444    0.7022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7523   -0.1129    5.8230 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188    0.9993   -3.2208 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8579    3.7367    4.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6759    0.0172    2.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6998    2.5038    5.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167   -1.2127    4.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2517   -2.9042    0.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5777   -4.0102   -1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8623   -2.3060   -1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7012   -3.5802    1.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3724   -3.4447    1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2871   -4.6631    0.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3716   -1.9506    6.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942   -1.9300    4.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3786   -1.8037    6.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7887    2.1870    2.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0275    3.6858    2.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -1.0428    0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3415   -1.1249    1.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892    0.0772   -1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.1622   -2.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -0.2435   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457    3.4715    1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5581   -2.7383   -1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0984    2.1174   -2.5060 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    0.9193    2.6531    4.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9386    0.5669    3.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0384    1.9569    4.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0578   -0.1293    4.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8695    1.9579    3.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1075    0.5660    5.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    3.6880    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5302   -2.9881   -0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3407   -3.6380    0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6987    0.6603    6.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8240    2.7114    2.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857   -1.2000    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   -0.1470   -1.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8852   -2.6357   -0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3938    3.1537    0.0044 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8148    4.7623   -0.3623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7523   -0.1129    5.8230 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188    0.9993   -3.2208 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8579    3.7367    4.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6759    0.0172    2.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6998    2.5038    5.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167   -1.2127    4.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2517   -2.9042    0.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5777   -4.0102   -1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8623   -2.3060   -1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7012   -3.5802    1.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3724   -3.4447    1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2871   -4.6631    0.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228   -0.0039    7.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613    1.3484    7.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3206    1.2326    5.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7887    2.1870    2.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0275    3.6858    2.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -1.0428    0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3415   -1.1249    1.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892    0.0772   -1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.1622   -2.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -0.2435   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457    3.4715    1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5581   -2.7383   -1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0984    2.1174   -2.5060 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    0.9193    2.6531    4.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9386    0.5669    3.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0384    1.9569    4.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0578   -0.1293    4.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8695    1.9579    3.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1075    0.5660    5.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    3.6880    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0827   -2.6433   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368   -3.6211    1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6266   -1.5339    5.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8240    2.7114    2.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857   -1.2000    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   -0.1470   -1.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4447   -2.6030    0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3938    3.1537    0.0044 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8148    4.7623   -0.3623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7523   -0.1129    5.8230 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188    0.9993   -3.2208 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8579    3.7367    4.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6759    0.0172    2.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6998    2.5038    5.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167   -1.2127    4.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5362   -2.3479    0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4438   -3.6473   -0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4555   -1.9490   -0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5731   -3.3662    2.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0309   -3.6549    1.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5729   -4.6259    0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3716   -1.9506    6.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942   -1.9300    4.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3786   -1.8037    6.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7887    2.1870    2.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0275    3.6858    2.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0788   -1.2659    0.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6208   -0.9272    1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892    0.0772   -1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.1622   -2.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -0.2435   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457    3.4715    1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8377   -2.9077   -0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0984    2.1174   -2.5060 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.9599    4.9659    3.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5767    4.7023    3.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7491    6.2206    4.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659    5.9570    3.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735    4.2068    3.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4523    6.7162    4.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021    3.3407    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0827   -2.6433   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368   -3.6211    1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1041    8.3863    4.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012    2.8477    2.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857   -1.2000    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   -0.1470   -1.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4447   -2.6030    0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6264    2.5923    1.0571 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852    4.3830   -0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2471    7.9406    4.8827 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188    0.9993   -3.2208 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9737    4.5881    3.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2756    4.1176    2.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5992    6.8076    4.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6466    6.3374    3.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5362   -2.3479    0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4438   -3.6473   -0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4555   -1.9490   -0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5731   -3.3662    2.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0309   -3.6549    1.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5729   -4.6259    0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1260    9.3767    5.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5421    8.4429    3.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6743    7.6777    5.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2634    2.1863    2.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870    2.4032    3.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0788   -1.2659    0.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6208   -0.9272    1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892    0.0772   -1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.1622   -2.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -0.2435   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838    3.6327    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8377   -2.9077   -0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0984    2.1174   -2.5060 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.5276    2.1475    4.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4981    0.4068    2.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612    1.2130    5.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317   -0.5277    3.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1463    1.7443    3.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6130   -0.1245    5.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    3.9492   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600    0.7060   -3.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009    0.6064   -3.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389   -2.3865    5.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.7561    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.1680   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.1629    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2729    0.8293   -2.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0375    3.6993   -1.1713 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3160    4.9175    0.2767 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3528   -1.0361    6.1071 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8231   -2.8607   -0.0305 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2498    3.1873    4.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9804    0.0839    2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7791    1.5329    6.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083   -1.5680    3.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3898   -0.2991   -4.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002    1.4223   -4.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3499    0.9001   -3.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1795   -0.4060   -3.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    0.7411   -2.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2659    1.3106   -4.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4741   -3.0090    6.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2110   -2.7478    4.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8159   -2.4312    5.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3624    2.4771    1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431    3.7203    2.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891   -1.1819   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590    0.0030   -1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0079   -0.9303    1.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6470   -1.1638    0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.2913   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    3.2301    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935    1.8536   -2.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071   -2.6026   -0.3099 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.9599    4.9659    3.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5767    4.7023    3.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7491    6.2206    4.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659    5.9570    3.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735    4.2068    3.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4523    6.7162    4.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021    3.3407    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5302   -2.9881   -0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3407   -3.6380    0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4026    8.6635    5.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012    2.8477    2.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857   -1.2000    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   -0.1470   -1.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8852   -2.6357   -0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6264    2.5923    1.0571 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852    4.3830   -0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2471    7.9406    4.8827 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188    0.9993   -3.2208 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9737    4.5881    3.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2756    4.1176    2.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5992    6.8076    4.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6466    6.3374    3.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2517   -2.9042    0.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5777   -4.0102   -1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8623   -2.3060   -1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7012   -3.5802    1.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3724   -3.4447    1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2871   -4.6631    0.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0979    9.6227    5.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9289    8.0802    6.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0642    8.8263    4.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2634    2.1863    2.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870    2.4032    3.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -1.0428    0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3415   -1.1249    1.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892    0.0772   -1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.1622   -2.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -0.2435   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838    3.6327    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5581   -2.7383   -1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0984    2.1174   -2.5060 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    0.9193    2.6531    4.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9386    0.5669    3.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0384    1.9569    4.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0578   -0.1293    4.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8695    1.9579    3.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1075    0.5660    5.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    3.6880    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600    0.7060   -3.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009    0.6064   -3.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6987    0.6603    6.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8240    2.7114    2.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.1680   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.1629    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2729    0.8293   -2.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3938    3.1537    0.0044 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8148    4.7623   -0.3623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7523   -0.1129    5.8230 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2620   -2.8703   -0.1447 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8579    3.7367    4.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6759    0.0172    2.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6998    2.5038    5.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167   -1.2127    4.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3898   -0.2991   -4.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002    1.4223   -4.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3499    0.9001   -3.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1795   -0.4060   -3.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    0.7411   -2.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2659    1.3106   -4.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228   -0.0039    7.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613    1.3484    7.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3206    1.2326    5.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7887    2.1870    2.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0275    3.6858    2.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891   -1.1819   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590    0.0030   -1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2340   -1.1464    1.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5092   -0.9419    1.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.2913   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457    3.4715    1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935    1.8536   -2.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4684   -2.9016   -0.7252 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.5599    2.9636    4.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367    0.7604    3.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1578    2.3983    5.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6346    0.1951    4.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9995    2.1444    3.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1950    1.0143    5.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    3.9492   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448   -2.3668    2.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -1.4283    1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3645    1.3589    7.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.7561    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857   -1.2000    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   -0.1470   -1.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1221   -1.2470    1.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    3.7086   -0.7423 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    4.9182   -0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8024    0.4632    6.9571 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2347   -0.3376   -1.6545 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5274    4.0428    4.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777    0.1146    2.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163    3.0414    6.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6660   -0.8837    4.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4780   -3.3480    2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -2.3812    3.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5860   -2.2352    2.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.3691    0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6995   -0.6109    0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9831   -1.4542    2.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802    0.7894    8.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1821    2.0386    8.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5118    1.9374    7.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2441    2.1510    1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8796    3.7368    2.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9155   -2.1778   -0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -1.0732    0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1151   -0.9869   -2.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2811    0.7652   -2.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -0.2435   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    3.2301    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2105   -0.2940    2.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1574   -1.5030   -0.9993 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    4.3636    4.6080    3.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1049    4.6289    3.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6224    5.8126    3.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    5.8334    4.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1048    4.0161    3.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6225    6.4253    4.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    3.6880    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600    0.7060   -3.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009    0.6064   -3.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8082    8.1726    5.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8240    2.7114    2.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.1680   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.1629    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2729    0.8293   -2.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3938    3.1537    0.0044 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8148    4.7623   -0.3623 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8755    7.6007    5.1171 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8231   -2.8607   -0.0305 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1487    4.1380    2.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1212    4.1747    4.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6050    6.2690    3.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5807    6.3057    5.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3898   -0.2991   -4.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002    1.4223   -4.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3499    0.9001   -3.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1795   -0.4060   -3.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    0.7411   -2.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2659    1.3106   -4.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1437    9.1072    6.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9689    8.3774    5.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4910    7.4698    6.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1187    2.1189    3.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7547    2.1300    2.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891   -1.1819   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590    0.0030   -1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0079   -0.9303    1.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6470   -1.1638    0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.2913   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457    3.4715    1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935    1.8536   -2.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071   -2.6026   -0.3099 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6339    4.5017    3.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3013    5.0748    3.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8648    5.7276    4.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5321    6.3007    4.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3519    4.1754    3.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141    6.6271    4.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021    3.3407    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0827   -2.6433   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368   -3.6211    1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3746    8.0925    5.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012    2.8477    2.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857   -1.2000    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   -0.1470   -1.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4447   -2.6030    0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6264    2.5923    1.0571 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852    4.3830   -0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0400    7.8232    5.0950 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188    0.9993   -3.2208 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4586    3.8073    3.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2992    4.8288    3.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    5.9764    4.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7096    6.9970    4.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5362   -2.3479    0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4438   -3.6473   -0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4555   -1.9490   -0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5731   -3.3662    2.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0309   -3.6549    1.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5729   -4.6259    0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4160    9.0788    5.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6756    7.3331    6.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0475    8.0581    4.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0901    2.4990    2.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7860    2.1092    2.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0788   -1.2659    0.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6208   -0.9272    1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892    0.0772   -1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.1622   -2.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -0.2435   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838    3.6327    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8377   -2.9077   -0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0984    2.1174   -2.5060 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.5276    2.1475    4.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4981    0.4068    2.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612    1.2130    5.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317   -0.5277    3.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1463    1.7443    3.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6130   -0.1245    5.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    3.9492   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7399   -1.9439   -3.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958   -1.5054   -3.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389   -2.3865    5.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.7561    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.1680   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.1629    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5678   -1.5399   -2.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0375    3.6993   -1.1713 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3160    4.9175    0.2767 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3528   -1.0361    6.1071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1005   -0.9648    1.4894 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2498    3.1873    4.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9804    0.0839    2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7791    1.5329    6.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083   -1.5680    3.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0456   -1.2097   -3.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6472   -2.9193   -3.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5541   -2.0125   -2.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4973   -0.7486   -4.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6579   -1.2710   -2.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7897   -2.4725   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4741   -3.0090    6.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2110   -2.7478    4.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8159   -2.4312    5.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3624    2.4771    1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431    3.7203    2.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4554    0.0693   -1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2618    0.6005   -2.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3443   -2.1553    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2607   -1.1696    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.2913   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    3.2301    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8196   -2.3113   -1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661   -1.0482    0.4710 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    4.1758    5.0224    2.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7543    3.6906    4.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1945    6.0330    3.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7729    4.7012    5.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4557    3.8511    3.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4930    5.8725    5.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    3.9492   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600    0.7060   -3.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009    0.6064   -3.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2681    8.0302    5.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.7561    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.1680   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.1629    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2729    0.8293   -2.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    3.7086   -0.7423 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    4.9182   -0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5115    6.8590    5.9454 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9129   -1.6746    1.3477 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7252    5.1563    1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1905    2.7813    4.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7573    6.9433    3.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2246    4.5702    6.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3898   -0.2991   -4.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002    1.4223   -4.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3499    0.9001   -3.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1795   -0.4060   -3.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    0.7411   -2.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2659    1.3106   -4.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1984    8.7365    6.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3133    7.7494    5.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8815    8.4874    4.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3807    1.7805    2.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    2.7669    1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891   -1.1819   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590    0.0030   -1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3017   -0.8037    1.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0464   -2.0582    0.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.2913   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    3.2301    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935    1.8536   -2.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2080   -0.4610    1.8308 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    0.9193    2.6531    4.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9386    0.5669    3.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0384    1.9569    4.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0578   -0.1293    4.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8695    1.9579    3.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1075    0.5660    5.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    3.6880    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5814    0.8263   -4.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4984    0.2711   -2.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6987    0.6603    6.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8240    2.7114    2.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1576   -0.0364   -2.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935   -1.0158    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0658    0.8109   -3.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013    3.3647   -1.0888 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9861    4.5444    0.7022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7523   -0.1129    5.8230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0568   -2.7972   -0.0623 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8579    3.7367    4.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6759    0.0172    2.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6998    2.5038    5.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167   -1.2127    4.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5372   -0.1822   -4.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402    1.4327   -5.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4290    1.2454   -4.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373   -0.7647   -3.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8943    0.2974   -1.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1624    0.8641   -3.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228   -0.0039    7.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613    1.3484    7.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3206    1.2326    5.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7887    2.1870    2.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0275    3.6858    2.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163   -1.0550   -2.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8643    0.3613   -2.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1142   -0.8436    1.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3474   -0.7836    0.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6099   -0.5156   -0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457    3.4715    1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0883    1.8452   -2.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2367   -2.8220    0.2839 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.9599    4.9659    3.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5767    4.7023    3.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7491    6.2206    4.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659    5.9570    3.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735    4.2068    3.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4523    6.7162    4.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021    3.3407    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5814    0.8263   -4.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4984    0.2711   -2.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4026    8.6635    5.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012    2.8477    2.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1576   -0.0364   -2.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935   -1.0158    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0658    0.8109   -3.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6264    2.5923    1.0571 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852    4.3830   -0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2471    7.9406    4.8827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0568   -2.7972   -0.0623 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9737    4.5881    3.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2756    4.1176    2.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5992    6.8076    4.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6466    6.3374    3.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5372   -0.1822   -4.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402    1.4327   -5.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4290    1.2454   -4.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373   -0.7647   -3.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8943    0.2974   -1.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1624    0.8641   -3.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0979    9.6227    5.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9289    8.0802    6.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0642    8.8263    4.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2634    2.1863    2.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870    2.4032    3.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163   -1.0550   -2.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8643    0.3613   -2.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1142   -0.8436    1.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3474   -0.7836    0.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6099   -0.5156   -0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838    3.6327    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0883    1.8452   -2.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2367   -2.8220    0.2839 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6611    4.9029    3.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4951    4.1028    4.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5054    6.0343    4.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3394    5.2341    4.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6559    3.9371    3.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3447    6.2000    4.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    3.6880    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2995    1.9286   -2.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1700    0.2520   -4.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9818    7.4103    6.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8240    2.7114    2.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.1680   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.1629    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0459    0.4425   -3.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3938    3.1537    0.0044 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8148    4.7623   -0.3623 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1932    7.3042    5.7133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1005   -0.9648    1.4894 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5688    4.7824    2.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7068    3.3552    4.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2920    6.7834    4.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4330    5.3574    5.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5465    2.5122   -2.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5971    2.3401   -3.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1290    2.0846   -2.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0827    0.7611   -3.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4044   -0.8086   -4.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863    0.6690   -5.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9897    8.3369    7.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1370    7.4238    5.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8882    6.5510    7.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3316    1.8561    2.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8921    2.4604    2.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7449   -1.2169   -1.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3803    0.3400   -1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3443   -2.1553    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2607   -1.1696    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.2913   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457    3.4715    1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8375   -0.0858   -3.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661   -1.0482    0.4710 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.5599    2.9636    4.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367    0.7604    3.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1578    2.3983    5.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6346    0.1951    4.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9995    2.1444    3.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1950    1.0143    5.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    3.9492   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0676   -1.2111   -3.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4157   -1.3197   -3.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3645    1.3589    7.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.7561    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.1680   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.1629    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2647   -1.3160   -2.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    3.7086   -0.7423 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    4.9182   -0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8024    0.4632    6.9571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1005   -0.9648    1.4894 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5274    4.0428    4.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777    0.1146    2.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163    3.0414    6.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6660   -0.8837    4.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1489   -0.2690   -4.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1915   -2.0350   -4.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9082   -1.2455   -2.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4445   -0.3792   -4.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3823   -1.4477   -3.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2956   -2.1331   -4.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802    0.7894    8.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1821    2.0386    8.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5118    1.9374    7.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2441    2.1510    1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8796    3.7368    2.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4621   -0.2882   -1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4918    0.7835   -2.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3443   -2.1553    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2607   -1.1696    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.2913   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    3.2301    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2854   -2.2767   -2.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661   -1.0482    0.4710 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    4.0326    2.8183    3.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4599    0.8485    2.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3330    2.1001    5.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7603    0.1302    3.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0962    2.1924    2.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6967    0.7561    4.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8535    4.0543    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448   -2.3668    2.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -1.4283    1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9047    0.7574    7.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7711    2.9699    1.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857   -1.2000    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   -0.1470   -1.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1221   -1.2470    1.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4890    4.1082   -0.9829 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9366    4.8088    0.5383 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    0.0557    6.1172 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0282   -1.5176   -3.0316 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7501    3.8649    3.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5120    0.3528    1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2818    2.5929    6.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0431   -0.9163    3.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4780   -3.3480    2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -2.3812    3.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5860   -2.2352    2.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.3691    0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6995   -0.6109    0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9831   -1.4542    2.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1633    0.0829    8.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6073    1.5941    7.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8902    1.1395    7.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3931    2.6010    0.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0754    4.0125    1.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9155   -2.1778   -0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -1.0732    0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3229    0.7800   -2.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029   -0.2332   -1.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -0.2435   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6708    2.9732    1.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2105   -0.2940    2.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2464   -1.1554   -3.2254 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.5599    2.9636    4.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367    0.7604    3.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1578    2.3983    5.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6346    0.1951    4.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9995    2.1444    3.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1950    1.0143    5.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    3.9492   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517   -1.9336   -3.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4111   -2.0293   -2.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658   -0.9585    7.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.7561    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8183   -0.4202   -1.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379   -1.1542    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9526   -1.7987   -1.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0375    3.6993   -1.1713 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3160    4.9175    0.2767 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8024    0.4632    6.9571 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2643   -1.2529    1.9588 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5274    4.0428    4.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777    0.1146    2.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163    3.0414    6.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6660   -0.8837    4.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2768   -1.1701   -3.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1635   -2.9184   -3.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0019   -1.8102   -2.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7406   -1.2668   -2.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0772   -1.9923   -1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5312   -3.0066   -2.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250   -1.2665    8.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169   -1.4012    6.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8934   -1.2914    6.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2441    2.1510    1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8796    3.7368    2.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5265   -0.3865   -0.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1373    0.3560   -1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0786   -2.1467   -0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1956   -0.9616    0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2835   -0.0906   -1.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    3.2301    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6795   -2.5875   -1.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9354   -1.5426    1.4392 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
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 10 33  1  0  0  0  0
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 11 35  1  0  0  0  0
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 13 40  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    4.3636    4.6080    3.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1049    4.6289    3.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6224    5.8126    3.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    5.8334    4.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1048    4.0161    3.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6225    6.4253    4.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    3.6880    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5814    0.8263   -4.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4984    0.2711   -2.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8082    8.1726    5.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8240    2.7114    2.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1576   -0.0364   -2.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935   -1.0158    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0658    0.8109   -3.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3938    3.1537    0.0044 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8148    4.7623   -0.3623 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8755    7.6007    5.1171 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2770   -1.2946    1.9411 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1487    4.1380    2.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1212    4.1747    4.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6050    6.2690    3.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5807    6.3057    5.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5372   -0.1822   -4.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402    1.4327   -5.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4290    1.2454   -4.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373   -0.7647   -3.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8943    0.2974   -1.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1624    0.8641   -3.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1437    9.1072    6.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9689    8.3774    5.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4910    7.4698    6.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1187    2.1189    3.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7547    2.1300    2.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163   -1.0550   -2.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8643    0.3613   -2.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3065   -0.6066    0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3741   -1.9932   -0.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6099   -0.5156   -0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457    3.4715    1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0883    1.8452   -2.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2316   -0.0085    2.3114 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    4.0326    2.8183    3.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4599    0.8485    2.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3330    2.1001    5.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7603    0.1302    3.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0962    2.1924    2.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6967    0.7561    4.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8535    4.0543    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600    0.7060   -3.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009    0.6064   -3.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3540   -1.3145    5.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7711    2.9699    1.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.1680   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.1629    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2729    0.8293   -2.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4890    4.1082   -0.9829 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9366    4.8088    0.5383 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    0.0557    6.1172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1005   -0.9648    1.4894 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7501    3.8649    3.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5120    0.3528    1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2818    2.5929    6.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0431   -0.9163    3.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3898   -0.2991   -4.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002    1.4223   -4.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3499    0.9001   -3.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1795   -0.4060   -3.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    0.7411   -2.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2659    1.3106   -4.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5619   -1.7553    6.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5255   -1.8500    5.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2380   -1.3845    5.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3931    2.6010    0.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0754    4.0125    1.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891   -1.1819   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590    0.0030   -1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3443   -2.1553    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2607   -1.1696    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.2913   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6708    2.9732    1.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935    1.8536   -2.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661   -1.0482    0.4710 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    4.1758    5.0224    2.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7543    3.6906    4.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1945    6.0330    3.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7729    4.7012    5.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4557    3.8511    3.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4930    5.8725    5.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    3.9492   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088   -2.4074   -2.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1288   -1.2778   -4.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7726    6.6294    7.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.7561    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8959   -0.0607   -2.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7533   -0.7523   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8753   -1.4453   -2.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    3.7086   -0.7423 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    4.9182   -0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5115    6.8590    5.9454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0903   -1.0095    1.4784 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7252    5.1563    1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1905    2.7813    4.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7573    6.9433    3.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2246    4.5702    6.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9240   -2.0112   -2.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8762   -3.3823   -2.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7227   -2.5723   -1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1108   -0.8288   -4.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3716   -0.6354   -4.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1084   -2.2475   -4.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7194    6.4859    6.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1509    5.7325    7.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3807    1.7805    2.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    2.7669    1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1641    0.5814   -2.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8794    0.3981   -2.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5740   -0.1457   -0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8092   -1.7281   -0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -0.7035   -0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1166   -1.8966   -2.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
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  9 28  1  0  0  0  0
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 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.5599    2.9636    4.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367    0.7604    3.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1578    2.3983    5.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6346    0.1951    4.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9995    2.1444    3.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1950    1.0143    5.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    3.9492   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5428   -0.3880    2.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3636   -2.7178    2.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3645    1.3589    7.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.7561    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857   -1.2000    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   -0.1470   -1.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1217   -1.5723    1.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    3.7086   -0.7423 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    4.9182   -0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8024    0.4632    6.9571 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188    0.9993   -3.2208 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5274    4.0428    4.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777    0.1146    2.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163    3.0414    6.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6660   -0.8837    4.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3006    0.0131    2.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3285   -0.6751    2.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9303    0.4303    1.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2501   -2.4185    2.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6226   -3.6018    1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4108   -3.0051    3.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802    0.7894    8.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1821    2.0386    8.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5118    1.9374    7.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2441    2.1510    1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8796    3.7368    2.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2633   -2.1084   -0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8791   -0.8888    0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892    0.0772   -1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.1622   -2.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -0.2435   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    3.2301    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060   -1.9277    0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0984    2.1174   -2.5060 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    0.0568    4.1526    3.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0887    1.7432    3.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2806    4.2153    3.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4261    1.8059    3.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6527    2.9163    2.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0220    3.0422    3.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021    3.3407    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600    0.7060   -3.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009    0.6064   -3.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8732    4.4006    4.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012    2.8477    2.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.1680   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.1629    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2729    0.8293   -2.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6264    2.5923    1.0571 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852    4.3830   -0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3270    3.1040    4.1503 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9129   -1.6746    1.3477 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6264    5.0717    3.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3675    0.7757    2.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7395    5.1812    3.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9982    0.8886    3.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3898   -0.2991   -4.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002    1.4223   -4.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3499    0.9001   -3.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1795   -0.4060   -3.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    0.7411   -2.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2659    1.3106   -4.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9208    4.3069    4.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3100    4.8815    5.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7940    5.0029    3.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5546    1.9333    2.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6347    3.6801    3.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891   -1.1819   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590    0.0030   -1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3017   -0.8037    1.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0464   -2.0582    0.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.2913   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838    3.6327    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935    1.8536   -2.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2080   -0.4610    1.8308 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    4.7048    4.9214    2.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1177    4.3547    3.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0052    6.1100    2.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4181    5.5433    4.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7610    4.0437    2.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3619    6.4210    4.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    3.9492   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088   -2.4074   -2.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1288   -1.2778   -4.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6302    8.4325    4.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.7561    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8959   -0.0607   -2.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7533   -0.7523   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8753   -1.4453   -2.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    3.7086   -0.7423 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    4.9182   -0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6554    7.5810    4.7439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0903   -1.0095    1.4784 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2109    4.6875    1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3809    3.6767    4.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7415    6.7899    2.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9137    5.7799    5.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9240   -2.0112   -2.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8762   -3.3823   -2.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7227   -2.5723   -1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1108   -0.8288   -4.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3716   -0.6354   -4.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1084   -2.2475   -4.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5767    7.8918    4.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2972    8.7201    3.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1991    1.9778    2.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3437    2.4137    1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1641    0.5814   -2.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8794    0.3981   -2.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1166   -1.8966   -2.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.9599    4.9659    3.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5767    4.7023    3.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7491    6.2206    4.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659    5.9570    3.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735    4.2068    3.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4523    6.7162    4.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021    3.3407    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6074   -0.1306   -2.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1859   -0.1928   -3.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4026    8.6635    5.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012    2.8477    2.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8183   -0.4202   -1.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379   -1.1542    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1930    0.2325   -2.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6264    2.5923    1.0571 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852    4.3830   -0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2471    7.9406    4.8827 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2643   -1.2529    1.9588 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9737    4.5881    3.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2756    4.1176    2.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5992    6.8076    4.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6466    6.3374    3.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7289   -1.2114   -3.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8514    0.3430   -3.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3490    0.1997   -2.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1998   -1.2788   -3.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8331    0.1019   -3.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4270    0.2671   -4.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0979    9.6227    5.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9289    8.0802    6.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0642    8.8263    4.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2634    2.1863    2.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870    2.4032    3.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9256   -1.5074   -1.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5508   -0.1080   -0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0786   -2.1467   -0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1956   -0.9616    0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2835   -0.0906   -1.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838    3.6327    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1351    1.3232   -2.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9354   -1.5426    1.4392 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    0.9193    2.6531    4.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9386    0.5669    3.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0384    1.9569    4.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0578   -0.1293    4.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8695    1.9579    3.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1075    0.5660    5.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    3.6880    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1423    0.3351   -4.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221   -0.2548   -3.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6987    0.6603    6.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8240    2.7114    2.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.1680   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.1629    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0459    0.4425   -3.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3938    3.1537    0.0044 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8148    4.7623   -0.3623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7523   -0.1129    5.8230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1005   -0.9648    1.4894 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8579    3.7367    4.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6759    0.0172    2.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6998    2.5038    5.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167   -1.2127    4.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4254   -0.7052   -4.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8197    0.7741   -5.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0480    0.8612   -3.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0425   -1.3234   -3.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0442   -0.1493   -2.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5467    0.1699   -4.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228   -0.0039    7.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613    1.3484    7.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3206    1.2326    5.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7887    2.1870    2.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0275    3.6858    2.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7449   -1.2169   -1.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3803    0.3400   -1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3443   -2.1553    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2607   -1.1696    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.2913   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457    3.4715    1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1927    1.5037   -2.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661   -1.0482    0.4710 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.5599    2.9636    4.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367    0.7604    3.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1578    2.3983    5.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6346    0.1951    4.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9995    2.1444    3.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1950    1.0143    5.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    3.9492   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600    0.7060   -3.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009    0.6064   -3.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3645    1.3589    7.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.7561    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.1680   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.1629    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2729    0.8293   -2.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0375    3.6993   -1.1713 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3160    4.9175    0.2767 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8024    0.4632    6.9571 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8231   -2.8607   -0.0305 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5274    4.0428    4.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777    0.1146    2.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163    3.0414    6.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6660   -0.8837    4.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3898   -0.2991   -4.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002    1.4223   -4.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3499    0.9001   -3.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1795   -0.4060   -3.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    0.7411   -2.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2659    1.3106   -4.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802    0.7894    8.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1821    2.0386    8.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5118    1.9374    7.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2441    2.1510    1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8796    3.7368    2.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891   -1.1819   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590    0.0030   -1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0079   -0.9303    1.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6470   -1.1638    0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.2913   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    3.2301    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935    1.8536   -2.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071   -2.6026   -0.3099 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
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 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    4.1758    5.0224    2.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7543    3.6906    4.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1945    6.0330    3.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7729    4.7012    5.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4557    3.8511    3.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4930    5.8725    5.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    3.9492   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0827   -2.6433   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368   -3.6211    1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7726    6.6294    7.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.7561    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857   -1.2000    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   -0.1470   -1.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4447   -2.6030    0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    3.7086   -0.7423 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    4.9182   -0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5115    6.8590    5.9454 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188    0.9993   -3.2208 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7252    5.1563    1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1905    2.7813    4.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7573    6.9433    3.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2246    4.5702    6.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5362   -2.3479    0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4438   -3.6473   -0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4555   -1.9490   -0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5731   -3.3662    2.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0309   -3.6549    1.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5729   -4.6259    0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8717    7.4938    7.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7194    6.4859    6.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1509    5.7325    7.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3807    1.7805    2.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    2.7669    1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0788   -1.2659    0.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6208   -0.9272    1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892    0.0772   -1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.1622   -2.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -0.2435   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    3.2301    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8377   -2.9077   -0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0984    2.1174   -2.5060 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    4.1758    5.0224    2.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7543    3.6906    4.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1945    6.0330    3.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7729    4.7012    5.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4557    3.8511    3.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4930    5.8725    5.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    3.9492   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5302   -2.9881   -0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3407   -3.6380    0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2681    8.0302    5.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.7561    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857   -1.2000    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   -0.1470   -1.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8852   -2.6357   -0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    3.7086   -0.7423 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    4.9182   -0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5115    6.8590    5.9454 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188    0.9993   -3.2208 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7252    5.1563    1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1905    2.7813    4.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7573    6.9433    3.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2246    4.5702    6.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2517   -2.9042    0.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5777   -4.0102   -1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8623   -2.3060   -1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7012   -3.5802    1.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3724   -3.4447    1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2871   -4.6631    0.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1984    8.7365    6.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3133    7.7494    5.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8815    8.4874    4.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3807    1.7805    2.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    2.7669    1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -1.0428    0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3415   -1.1249    1.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892    0.0772   -1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.1622   -2.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -0.2435   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    3.2301    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5581   -2.7383   -1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0984    2.1174   -2.5060 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    1.1046    3.4520    4.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3717    1.0879    3.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031    3.1726    5.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3702    0.8084    4.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7390    2.4094    3.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2642    1.8510    5.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    3.6880    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2995    1.9286   -2.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1700    0.2520   -4.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8485    2.6924    6.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8240    2.7114    2.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.1680   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.1629    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0459    0.4425   -3.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3938    3.1537    0.0044 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8148    4.7623   -0.3623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2416    1.5789    6.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8231   -2.8607   -0.0305 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3840    4.4846    3.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8607    0.2694    3.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876    3.9888    5.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0887   -0.2230    4.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5465    2.5122   -2.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5971    2.3401   -3.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1290    2.0846   -2.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0827    0.7611   -3.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4044   -0.8086   -4.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863    0.6690   -5.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6108    2.3355    7.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0818    3.2419    7.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3008    3.3515    6.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5712    1.9067    2.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.6151    2.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7449   -1.2169   -1.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3803    0.3400   -1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0079   -0.9303    1.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6470   -1.1638    0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.2913   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457    3.4715    1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8375   -0.0858   -3.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071   -2.6026   -0.3099 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.5599    2.9636    4.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367    0.7604    3.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1578    2.3983    5.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6346    0.1951    4.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9995    2.1444    3.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1950    1.0143    5.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    3.9492   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7399   -1.9439   -3.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958   -1.5054   -3.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3645    1.3589    7.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.7561    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.1680   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.1629    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5678   -1.5399   -2.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0375    3.6993   -1.1713 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3160    4.9175    0.2767 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8024    0.4632    6.9571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1005   -0.9648    1.4894 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5274    4.0428    4.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777    0.1146    2.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163    3.0414    6.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6660   -0.8837    4.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0456   -1.2097   -3.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6472   -2.9193   -3.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5541   -2.0125   -2.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4973   -0.7486   -4.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6579   -1.2710   -2.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7897   -2.4725   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802    0.7894    8.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1821    2.0386    8.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5118    1.9374    7.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2441    2.1510    1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8796    3.7368    2.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4554    0.0693   -1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2618    0.6005   -2.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3443   -2.1553    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2607   -1.1696    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.2913   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    3.2301    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8196   -2.3113   -1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661   -1.0482    0.4710 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    1.1046    3.4520    4.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3717    1.0879    3.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031    3.1726    5.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3702    0.8084    4.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7390    2.4094    3.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2642    1.8510    5.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    3.6880    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5302   -2.9881   -0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3407   -3.6380    0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8485    2.6924    6.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8240    2.7114    2.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857   -1.2000    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   -0.1470   -1.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8852   -2.6357   -0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013    3.3647   -1.0888 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9861    4.5444    0.7022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2416    1.5789    6.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188    0.9993   -3.2208 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3840    4.4846    3.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8607    0.2694    3.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876    3.9888    5.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0887   -0.2230    4.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2517   -2.9042    0.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5777   -4.0102   -1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8623   -2.3060   -1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7012   -3.5802    1.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3724   -3.4447    1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2871   -4.6631    0.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6108    2.3355    7.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0818    3.2419    7.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3008    3.3515    6.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5712    1.9067    2.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.6151    2.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -1.0428    0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3415   -1.1249    1.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892    0.0772   -1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.1622   -2.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -0.2435   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457    3.4715    1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5581   -2.7383   -1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0984    2.1174   -2.5060 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.5276    2.1475    4.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4981    0.4068    2.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612    1.2130    5.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317   -0.5277    3.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1463    1.7443    3.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6130   -0.1245    5.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    3.9492   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6074   -0.1306   -2.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1859   -0.1928   -3.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389   -2.3865    5.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.7561    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8183   -0.4202   -1.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379   -1.1542    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1930    0.2325   -2.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    3.7086   -0.7423 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    4.9182   -0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3528   -1.0361    6.1071 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2643   -1.2529    1.9588 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2498    3.1873    4.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9804    0.0839    2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7791    1.5329    6.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083   -1.5680    3.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7289   -1.2114   -3.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8514    0.3430   -3.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3490    0.1997   -2.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1998   -1.2788   -3.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8331    0.1019   -3.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4270    0.2671   -4.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4741   -3.0090    6.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2110   -2.7478    4.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8159   -2.4312    5.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3624    2.4771    1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431    3.7203    2.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9256   -1.5074   -1.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5508   -0.1080   -0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0786   -2.1467   -0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1956   -0.9616    0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2835   -0.0906   -1.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    3.2301    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1351    1.3232   -2.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9354   -1.5426    1.4392 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.5599    2.9636    4.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367    0.7604    3.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1578    2.3983    5.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6346    0.1951    4.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9995    2.1444    3.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1950    1.0143    5.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    3.9492   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6290    0.0649   -4.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1565   -1.1321   -1.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658   -0.9585    7.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.7561    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8959   -0.0607   -2.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7533   -0.7523   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3939    0.0434   -2.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    3.7086   -0.7423 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    4.9182   -0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8024    0.4632    6.9571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0903   -1.0095    1.4784 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5274    4.0428    4.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777    0.1146    2.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163    3.0414    6.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6660   -0.8837    4.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346   -0.8342   -4.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6976    0.1390   -4.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1231    0.9218   -4.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7824   -2.0854   -2.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0517   -1.1438   -0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2237   -1.0727   -2.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250   -1.2665    8.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169   -1.4012    6.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8934   -1.2914    6.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2441    2.1510    1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8796    3.7368    2.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4932   -0.9677   -2.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3646    0.7860   -2.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5740   -0.1457   -0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8092   -1.7281   -0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -0.7035   -0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    3.2301    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8091    0.9658   -2.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0250    0.2841    1.8184 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    4.1758    5.0224    2.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7543    3.6906    4.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1945    6.0330    3.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7729    4.7012    5.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4557    3.8511    3.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4930    5.8725    5.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    3.9492   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5814    0.8263   -4.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4984    0.2711   -2.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2681    8.0302    5.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.7561    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1576   -0.0364   -2.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935   -1.0158    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0658    0.8109   -3.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    3.7086   -0.7423 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    4.9182   -0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5115    6.8590    5.9454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0568   -2.7972   -0.0623 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7252    5.1563    1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1905    2.7813    4.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7573    6.9433    3.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2246    4.5702    6.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5372   -0.1822   -4.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402    1.4327   -5.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4290    1.2454   -4.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373   -0.7647   -3.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8943    0.2974   -1.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1624    0.8641   -3.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1984    8.7365    6.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3133    7.7494    5.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8815    8.4874    4.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3807    1.7805    2.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    2.7669    1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163   -1.0550   -2.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8643    0.3613   -2.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1142   -0.8436    1.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3474   -0.7836    0.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6099   -0.5156   -0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    3.2301    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0883    1.8452   -2.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2367   -2.8220    0.2839 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6339    4.5017    3.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3013    5.0748    3.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8648    5.7276    4.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5321    6.3007    4.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3519    4.1754    3.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141    6.6271    4.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021    3.3407    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2995    1.9286   -2.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1700    0.2520   -4.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9211    8.6954    5.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012    2.8477    2.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.1680   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.1629    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0459    0.4425   -3.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6264    2.5923    1.0571 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852    4.3830   -0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0400    7.8232    5.0950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3061   -1.3248    1.0943 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4586    3.8073    3.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2992    4.8288    3.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    5.9764    4.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7096    6.9970    4.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5465    2.5122   -2.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5971    2.3401   -3.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1290    2.0846   -2.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0827    0.7611   -3.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4044   -0.8086   -4.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863    0.6690   -5.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393    9.6137    5.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5228    8.9404    4.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1475    8.1967    5.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0901    2.4990    2.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7860    2.1092    2.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7449   -1.2169   -1.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3803    0.3400   -1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6931   -2.1450    0.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0460   -0.9467    1.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.2913   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838    3.6327    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8375   -0.0858   -3.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8522   -1.6344   -0.0886 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    0.9193    2.6531    4.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9386    0.5669    3.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0384    1.9569    4.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0578   -0.1293    4.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8695    1.9579    3.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1075    0.5660    5.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    3.6880    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6290    0.0649   -4.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1565   -1.1321   -1.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6266   -1.5339    5.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8240    2.7114    2.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8959   -0.0607   -2.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7533   -0.7523   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3939    0.0434   -2.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3938    3.1537    0.0044 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8148    4.7623   -0.3623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7523   -0.1129    5.8230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0903   -1.0095    1.4784 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8579    3.7367    4.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6759    0.0172    2.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6998    2.5038    5.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167   -1.2127    4.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346   -0.8342   -4.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6976    0.1390   -4.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1231    0.9218   -4.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7824   -2.0854   -2.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0517   -1.1438   -0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2237   -1.0727   -2.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3716   -1.9506    6.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942   -1.9300    4.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3786   -1.8037    6.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7887    2.1870    2.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0275    3.6858    2.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4932   -0.9677   -2.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3646    0.7860   -2.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5740   -0.1457   -0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8092   -1.7281   -0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -0.7035   -0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457    3.4715    1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8091    0.9658   -2.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0250    0.2841    1.8184 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.5276    2.1475    4.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4981    0.4068    2.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612    1.2130    5.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317   -0.5277    3.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1463    1.7443    3.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6130   -0.1245    5.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    3.9492   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5814    0.8263   -4.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4984    0.2711   -2.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389   -2.3865    5.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.7561    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1576   -0.0364   -2.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935   -1.0158    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0658    0.8109   -3.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0375    3.6993   -1.1713 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3160    4.9175    0.2767 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3528   -1.0361    6.1071 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2770   -1.2946    1.9411 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2498    3.1873    4.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9804    0.0839    2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7791    1.5329    6.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083   -1.5680    3.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5372   -0.1822   -4.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402    1.4327   -5.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4290    1.2454   -4.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373   -0.7647   -3.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8943    0.2974   -1.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1624    0.8641   -3.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4741   -3.0090    6.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2110   -2.7478    4.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8159   -2.4312    5.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3624    2.4771    1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431    3.7203    2.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163   -1.0550   -2.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8643    0.3613   -2.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3065   -0.6066    0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3741   -1.9932   -0.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6099   -0.5156   -0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    3.2301    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0883    1.8452   -2.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2316   -0.0085    2.3114 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.5276    2.1475    4.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4981    0.4068    2.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612    1.2130    5.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317   -0.5277    3.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1463    1.7443    3.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6130   -0.1245    5.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    3.9492   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600    0.7060   -3.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009    0.6064   -3.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7182   -0.5556    7.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.7561    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.1680   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.1629    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2729    0.8293   -2.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    3.7086   -0.7423 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    4.9182   -0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3528   -1.0361    6.1071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7262   -0.6938    1.8277 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2498    3.1873    4.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9804    0.0839    2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7791    1.5329    6.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083   -1.5680    3.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3898   -0.2991   -4.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002    1.4223   -4.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3499    0.9001   -3.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1795   -0.4060   -3.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    0.7411   -2.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2659    1.3106   -4.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5686   -1.3846    7.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3581    0.1978    7.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7572   -0.1046    7.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3624    2.4771    1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431    3.7203    2.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891   -1.1819   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590    0.0030   -1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0038   -2.0776    0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3656   -1.4226    0.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.2913   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    3.2301    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935    1.8536   -2.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7985   -0.4949    1.0504 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.5276    2.1475    4.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4981    0.4068    2.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612    1.2130    5.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317   -0.5277    3.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1463    1.7443    3.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6130   -0.1245    5.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    3.9492   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4575   -2.1173   -2.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4001   -1.2303   -4.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7182   -0.5556    7.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.7561    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1576   -0.0364   -2.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935   -1.0158    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1012   -1.4105   -2.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    3.7086   -0.7423 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    4.9182   -0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3528   -1.0361    6.1071 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2770   -1.2946    1.9411 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2498    3.1873    4.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9804    0.0839    2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7791    1.5329    6.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083   -1.5680    3.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2172   -1.5176   -3.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3938   -3.0891   -3.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8180   -2.2914   -1.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2784   -0.5883   -4.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3956   -0.7743   -4.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4575   -2.1947   -4.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5686   -1.3846    7.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3581    0.1978    7.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7572   -0.1046    7.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3624    2.4771    1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431    3.7203    2.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8366    0.4236   -2.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8423    0.6159   -2.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3065   -0.6066    0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3741   -1.9932   -0.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6099   -0.5156   -0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    3.2301    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6136   -2.0584   -2.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2316   -0.0085    2.3114 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6339    4.5017    3.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3013    5.0748    3.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8648    5.7276    4.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5321    6.3007    4.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3519    4.1754    3.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141    6.6271    4.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021    3.3407    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4575   -2.1173   -2.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4001   -1.2303   -4.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9211    8.6954    5.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012    2.8477    2.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1576   -0.0364   -2.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935   -1.0158    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1012   -1.4105   -2.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6264    2.5923    1.0571 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852    4.3830   -0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0400    7.8232    5.0950 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2770   -1.2946    1.9411 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4586    3.8073    3.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2992    4.8288    3.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    5.9764    4.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7096    6.9970    4.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2172   -1.5176   -3.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3938   -3.0891   -3.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8180   -2.2914   -1.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2784   -0.5883   -4.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3956   -0.7743   -4.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4575   -2.1947   -4.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393    9.6137    5.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5228    8.9404    4.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1475    8.1967    5.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0901    2.4990    2.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7860    2.1092    2.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8366    0.4236   -2.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8423    0.6159   -2.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3065   -0.6066    0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3741   -1.9932   -0.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6099   -0.5156   -0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838    3.6327    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6136   -2.0584   -2.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2316   -0.0085    2.3114 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    4.3636    4.6080    3.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1049    4.6289    3.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6224    5.8126    3.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    5.8334    4.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1048    4.0161    3.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6225    6.4253    4.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    3.6880    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088   -2.4074   -2.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1288   -1.2778   -4.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8082    8.1726    5.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8240    2.7114    2.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8959   -0.0607   -2.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7533   -0.7523   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8753   -1.4453   -2.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3938    3.1537    0.0044 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8148    4.7623   -0.3623 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8755    7.6007    5.1171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0903   -1.0095    1.4784 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1487    4.1380    2.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1212    4.1747    4.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6050    6.2690    3.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5807    6.3057    5.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9240   -2.0112   -2.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8762   -3.3823   -2.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7227   -2.5723   -1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1108   -0.8288   -4.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3716   -0.6354   -4.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1084   -2.2475   -4.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1437    9.1072    6.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9689    8.3774    5.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4910    7.4698    6.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1187    2.1189    3.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7547    2.1300    2.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1641    0.5814   -2.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8794    0.3981   -2.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5740   -0.1457   -0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8092   -1.7281   -0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -0.7035   -0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457    3.4715    1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1166   -1.8966   -2.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0250    0.2841    1.8184 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.9599    4.9659    3.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5767    4.7023    3.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7491    6.2206    4.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659    5.9570    3.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735    4.2068    3.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4523    6.7162    4.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021    3.3407    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2995    1.9286   -2.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1700    0.2520   -4.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4026    8.6635    5.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012    2.8477    2.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.1680   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.1629    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0459    0.4425   -3.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6264    2.5923    1.0571 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852    4.3830   -0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2471    7.9406    4.8827 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8231   -2.8607   -0.0305 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9737    4.5881    3.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2756    4.1176    2.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5992    6.8076    4.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6466    6.3374    3.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5465    2.5122   -2.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5971    2.3401   -3.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1290    2.0846   -2.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0827    0.7611   -3.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4044   -0.8086   -4.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863    0.6690   -5.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0979    9.6227    5.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9289    8.0802    6.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0642    8.8263    4.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2634    2.1863    2.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870    2.4032    3.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7449   -1.2169   -1.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3803    0.3400   -1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0079   -0.9303    1.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6470   -1.1638    0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.2913   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838    3.6327    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8375   -0.0858   -3.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071   -2.6026   -0.3099 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.5276    2.1475    4.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4981    0.4068    2.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612    1.2130    5.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317   -0.5277    3.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1463    1.7443    3.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6130   -0.1245    5.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    3.9492   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2995    1.9286   -2.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1700    0.2520   -4.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7182   -0.5556    7.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.7561    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.1680   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.1629    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0459    0.4425   -3.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    3.7086   -0.7423 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    4.9182   -0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3528   -1.0361    6.1071 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8231   -2.8607   -0.0305 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2498    3.1873    4.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9804    0.0839    2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7791    1.5329    6.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083   -1.5680    3.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5465    2.5122   -2.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5971    2.3401   -3.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1290    2.0846   -2.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0827    0.7611   -3.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4044   -0.8086   -4.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863    0.6690   -5.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5686   -1.3846    7.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3581    0.1978    7.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7572   -0.1046    7.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3624    2.4771    1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431    3.7203    2.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7449   -1.2169   -1.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3803    0.3400   -1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0079   -0.9303    1.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6470   -1.1638    0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.2913   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    3.2301    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8375   -0.0858   -3.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071   -2.6026   -0.3099 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.5276    2.1475    4.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4981    0.4068    2.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612    1.2130    5.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317   -0.5277    3.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1463    1.7443    3.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6130   -0.1245    5.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    3.9492   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0827   -2.6433   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368   -3.6211    1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389   -2.3865    5.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.7561    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857   -1.2000    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   -0.1470   -1.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4447   -2.6030    0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0375    3.6993   -1.1713 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3160    4.9175    0.2767 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3528   -1.0361    6.1071 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188    0.9993   -3.2208 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2498    3.1873    4.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9804    0.0839    2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7791    1.5329    6.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083   -1.5680    3.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5362   -2.3479    0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4438   -3.6473   -0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4555   -1.9490   -0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5731   -3.3662    2.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0309   -3.6549    1.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5729   -4.6259    0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4741   -3.0090    6.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2110   -2.7478    4.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8159   -2.4312    5.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3624    2.4771    1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431    3.7203    2.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0788   -1.2659    0.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6208   -0.9272    1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892    0.0772   -1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.1622   -2.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -0.2435   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    3.2301    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8377   -2.9077   -0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0984    2.1174   -2.5060 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.7111    4.6310    3.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9221    5.5732    2.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9355    5.8778    4.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1465    6.8201    3.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7041    4.4788    2.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1535    6.9723    4.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8024    3.0003    1.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448   -2.3668    2.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -1.4283    1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5368    9.2648    4.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4604    3.1285    2.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857   -1.2000    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   -0.1470   -1.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1221   -1.2470    1.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2469    2.1746    2.1337 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4232    3.8820    0.6273 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729    8.1888    4.6835 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188    0.9993   -3.2208 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3254    3.7841    4.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1354    5.4637    1.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7213    5.9905    5.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5339    7.6687    2.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4780   -3.3480    2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -2.3812    3.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5860   -2.2352    2.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.3691    0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6995   -0.6109    0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9831   -1.4542    2.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8177   10.1774    4.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6692    9.4164    3.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4925    9.0181    4.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889    3.0163    2.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6971    2.3569    3.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9155   -2.1778   -0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -1.0732    0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892    0.0772   -1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.1622   -2.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -0.2435   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280    3.6705    0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2105   -0.2940    2.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0984    2.1174   -2.5060 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    0.0568    4.1526    3.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0887    1.7432    3.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2806    4.2153    3.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4261    1.8059    3.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6527    2.9163    2.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0220    3.0422    3.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021    3.3407    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5302   -2.9881   -0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3407   -3.6380    0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0262    1.8664    4.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012    2.8477    2.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857   -1.2000    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   -0.1470   -1.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8852   -2.6357   -0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6264    2.5923    1.0571 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852    4.3830   -0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3270    3.1040    4.1503 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188    0.9993   -3.2208 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6264    5.0717    3.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3675    0.7757    2.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7395    5.1812    3.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9982    0.8886    3.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2517   -2.9042    0.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5777   -4.0102   -1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8623   -2.3060   -1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7012   -3.5802    1.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3724   -3.4447    1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2871   -4.6631    0.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0565    2.0586    4.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0281    1.3590    3.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5238    1.2366    5.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5546    1.9333    2.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6347    3.6801    3.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -1.0428    0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3415   -1.1249    1.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892    0.0772   -1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.1622   -2.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -0.2435   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838    3.6327    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5581   -2.7383   -1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0984    2.1174   -2.5060 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    1.1046    3.4520    4.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3717    1.0879    3.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031    3.1726    5.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3702    0.8084    4.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7390    2.4094    3.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2642    1.8510    5.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    3.6880    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3111   -2.6786    2.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3791   -2.0148    0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5676    0.2058    6.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8240    2.7114    2.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857   -1.2000    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   -0.1470   -1.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1217   -1.5723    1.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3938    3.1537    0.0044 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8148    4.7623   -0.3623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2416    1.5789    6.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0282   -1.5176   -3.0316 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3840    4.4846    3.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8607    0.2694    3.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876    3.9888    5.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0887   -0.2230    4.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5888   -3.5914    1.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4894   -2.9262    3.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1880   -2.3678    2.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1738   -2.8987    0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7460   -1.2219   -0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1815   -2.2742    1.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3616    0.1295    7.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9139   -0.2266    5.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6797   -0.3320    6.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5712    1.9067    2.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.6151    2.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2633   -2.1084   -0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8791   -0.8888    0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3229    0.7800   -2.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029   -0.2332   -1.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -0.2435   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457    3.4715    1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3860   -0.6888    1.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2464   -1.1554   -3.2254 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.9599    4.9659    3.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5767    4.7023    3.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7491    6.2206    4.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659    5.9570    3.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735    4.2068    3.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4523    6.7162    4.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021    3.3407    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7399   -1.9439   -3.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958   -1.5054   -3.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4026    8.6635    5.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012    2.8477    2.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.1680   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.1629    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5678   -1.5399   -2.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6264    2.5923    1.0571 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852    4.3830   -0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2471    7.9406    4.8827 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7303   -1.2724    1.7122 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9737    4.5881    3.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2756    4.1176    2.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5992    6.8076    4.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6466    6.3374    3.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0456   -1.2097   -3.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6472   -2.9193   -3.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5541   -2.0125   -2.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4973   -0.7486   -4.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6579   -1.2710   -2.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7897   -2.4725   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0979    9.6227    5.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9289    8.0802    6.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0642    8.8263    4.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2634    2.1863    2.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870    2.4032    3.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4554    0.0693   -1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2618    0.6005   -2.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5304   -0.9758    1.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3000   -2.1470    0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.2913   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838    3.6327    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8196   -2.3113   -1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6043   -0.0163    2.1590 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    0.0568    4.1526    3.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0887    1.7432    3.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2806    4.2153    3.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4261    1.8059    3.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6527    2.9163    2.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0220    3.0422    3.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021    3.3407    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600    0.7060   -3.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009    0.6064   -3.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0262    1.8664    4.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012    2.8477    2.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.1680   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.1629    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2729    0.8293   -2.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6264    2.5923    1.0571 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852    4.3830   -0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3270    3.1040    4.1503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3061   -1.3248    1.0943 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6264    5.0717    3.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3675    0.7757    2.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7395    5.1812    3.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9982    0.8886    3.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3898   -0.2991   -4.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002    1.4223   -4.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3499    0.9001   -3.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1795   -0.4060   -3.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    0.7411   -2.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2659    1.3106   -4.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0565    2.0586    4.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0281    1.3590    3.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5238    1.2366    5.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5546    1.9333    2.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6347    3.6801    3.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891   -1.1819   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590    0.0030   -1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6931   -2.1450    0.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0460   -0.9467    1.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.2913   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838    3.6327    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935    1.8536   -2.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8522   -1.6344   -0.0886 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.5276    2.1475    4.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4981    0.4068    2.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612    1.2130    5.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317   -0.5277    3.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1463    1.7443    3.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6130   -0.1245    5.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    3.9492   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088   -2.4074   -2.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1288   -1.2778   -4.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389   -2.3865    5.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.7561    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8959   -0.0607   -2.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7533   -0.7523   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8753   -1.4453   -2.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0375    3.6993   -1.1713 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3160    4.9175    0.2767 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3528   -1.0361    6.1071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0903   -1.0095    1.4784 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2498    3.1873    4.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9804    0.0839    2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7791    1.5329    6.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083   -1.5680    3.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9240   -2.0112   -2.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8762   -3.3823   -2.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7227   -2.5723   -1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1108   -0.8288   -4.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3716   -0.6354   -4.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1084   -2.2475   -4.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4741   -3.0090    6.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2110   -2.7478    4.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8159   -2.4312    5.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3624    2.4771    1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431    3.7203    2.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1641    0.5814   -2.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8794    0.3981   -2.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5740   -0.1457   -0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8092   -1.7281   -0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -0.7035   -0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    3.2301    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1166   -1.8966   -2.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0250    0.2841    1.8184 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.9599    4.9659    3.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5767    4.7023    3.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7491    6.2206    4.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659    5.9570    3.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735    4.2068    3.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4523    6.7162    4.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021    3.3407    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971   -2.1034    2.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0356   -0.8285    1.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1041    8.3863    4.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012    2.8477    2.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857   -1.2000    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   -0.1470   -1.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4895   -0.9723    1.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6264    2.5923    1.0571 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852    4.3830   -0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2471    7.9406    4.8827 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0282   -1.5176   -3.0316 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9737    4.5881    3.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2756    4.1176    2.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5992    6.8076    4.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6466    6.3374    3.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052   -3.0680    2.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5347   -1.9209    3.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9881   -2.1991    2.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5126   -1.7383    1.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3569    0.0096    1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4085   -0.6560    2.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1260    9.3767    5.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5421    8.4429    3.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6743    7.6777    5.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2634    2.1863    2.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870    2.4032    3.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5873   -2.1614    0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0784   -1.3041    0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3229    0.7800   -2.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029   -0.2332   -1.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -0.2435   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838    3.6327    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9102   -0.0369    2.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2464   -1.1554   -3.2254 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    4.5659    5.3579    1.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0682    4.3260    3.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9108    6.5402    2.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4130    5.5082    4.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1447    4.2507    2.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8343    6.6154    3.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8535    4.0543    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448   -2.3668    2.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -1.4283    1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0696    7.7773    5.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7711    2.9699    1.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857   -1.2000    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   -0.1470   -1.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1221   -1.2470    1.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4890    4.1082   -0.9829 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9366    4.8088    0.5383 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1709    7.7693    4.0755 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188    0.9993   -3.2208 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6286    5.3086    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7409    3.4682    4.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2384    7.3995    1.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3514    5.5605    5.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4780   -3.3480    2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -2.3812    3.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5860   -2.2352    2.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.3691    0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6995   -0.6109    0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9831   -1.4542    2.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3671    8.7572    5.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0337    7.5770    5.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7154    7.0007    5.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0419    2.1135    2.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3951    2.8842    0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9155   -2.1778   -0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -1.0732    0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892    0.0772   -1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.1622   -2.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -0.2435   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6708    2.9732    1.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2105   -0.2940    2.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0984    2.1174   -2.5060 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.7111    4.6310    3.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9221    5.5732    2.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9355    5.8778    4.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1465    6.8201    3.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7041    4.4788    2.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1535    6.9723    4.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8024    3.0003    1.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600    0.7060   -3.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009    0.6064   -3.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5368    9.2648    4.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4604    3.1285    2.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.1680   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.1629    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2729    0.8293   -2.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2469    2.1746    2.1337 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4232    3.8820    0.6273 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729    8.1888    4.6835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1005   -0.9648    1.4894 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3254    3.7841    4.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1354    5.4637    1.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7213    5.9905    5.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5339    7.6687    2.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3898   -0.2991   -4.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002    1.4223   -4.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3499    0.9001   -3.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1795   -0.4060   -3.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    0.7411   -2.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2659    1.3106   -4.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8177   10.1774    4.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6692    9.4164    3.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4925    9.0181    4.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889    3.0163    2.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6971    2.3569    3.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891   -1.1819   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590    0.0030   -1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3443   -2.1553    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2607   -1.1696    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.2913   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280    3.6705    0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935    1.8536   -2.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661   -1.0482    0.4710 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6339    4.5017    3.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3013    5.0748    3.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8648    5.7276    4.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5321    6.3007    4.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3519    4.1754    3.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141    6.6271    4.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021    3.3407    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7399   -1.9439   -3.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958   -1.5054   -3.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9211    8.6954    5.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012    2.8477    2.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.1680   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.1629    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5678   -1.5399   -2.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6264    2.5923    1.0571 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852    4.3830   -0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0400    7.8232    5.0950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3061   -1.3248    1.0943 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4586    3.8073    3.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2992    4.8288    3.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    5.9764    4.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7096    6.9970    4.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0456   -1.2097   -3.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6472   -2.9193   -3.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5541   -2.0125   -2.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4973   -0.7486   -4.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6579   -1.2710   -2.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7897   -2.4725   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393    9.6137    5.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5228    8.9404    4.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1475    8.1967    5.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0901    2.4990    2.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7860    2.1092    2.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4554    0.0693   -1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2618    0.6005   -2.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6931   -2.1450    0.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0460   -0.9467    1.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.2913   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838    3.6327    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8196   -2.3113   -1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8522   -1.6344   -0.0886 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    4.5659    5.3579    1.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0682    4.3260    3.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9108    6.5402    2.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4130    5.5082    4.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1447    4.2507    2.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8343    6.6154    3.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8535    4.0543    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600    0.7060   -3.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009    0.6064   -3.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0696    7.7773    5.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7711    2.9699    1.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.1680   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.1629    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2729    0.8293   -2.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4890    4.1082   -0.9829 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9366    4.8088    0.5383 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1709    7.7693    4.0755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1005   -0.9648    1.4894 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6286    5.3086    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7409    3.4682    4.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2384    7.3995    1.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3514    5.5605    5.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3898   -0.2991   -4.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002    1.4223   -4.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3499    0.9001   -3.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1795   -0.4060   -3.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    0.7411   -2.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2659    1.3106   -4.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3671    8.7572    5.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0337    7.5770    5.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7154    7.0007    5.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0419    2.1135    2.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3951    2.8842    0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891   -1.1819   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590    0.0030   -1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3443   -2.1553    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2607   -1.1696    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.2913   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6708    2.9732    1.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935    1.8536   -2.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661   -1.0482    0.4710 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.5276    2.1475    4.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4981    0.4068    2.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612    1.2130    5.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317   -0.5277    3.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1463    1.7443    3.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6130   -0.1245    5.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    3.9492   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5428   -0.3880    2.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3636   -2.7178    2.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389   -2.3865    5.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.7561    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857   -1.2000    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   -0.1470   -1.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1217   -1.5723    1.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    3.7086   -0.7423 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    4.9182   -0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3528   -1.0361    6.1071 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188    0.9993   -3.2208 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2498    3.1873    4.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9804    0.0839    2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7791    1.5329    6.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083   -1.5680    3.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3006    0.0131    2.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9303    0.4303    1.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2501   -2.4185    2.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6226   -3.6018    1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4108   -3.0051    3.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4741   -3.0090    6.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2110   -2.7478    4.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8159   -2.4312    5.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3624    2.4771    1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431    3.7203    2.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2633   -2.1084   -0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8791   -0.8888    0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4103   -1.1622   -2.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -0.2435   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    3.2301    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060   -1.9277    0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0984    2.1174   -2.5060 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.9599    4.9659    3.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5767    4.7023    3.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7491    6.2206    4.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659    5.9570    3.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735    4.2068    3.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4523    6.7162    4.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021    3.3407    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0676   -1.2111   -3.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4157   -1.3197   -3.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1041    8.3863    4.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012    2.8477    2.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.1680   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.1629    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2647   -1.3160   -2.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6264    2.5923    1.0571 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852    4.3830   -0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2471    7.9406    4.8827 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9129   -1.6746    1.3477 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9737    4.5881    3.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2756    4.1176    2.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5992    6.8076    4.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6466    6.3374    3.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1489   -0.2690   -4.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1915   -2.0350   -4.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9082   -1.2455   -2.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4445   -0.3792   -4.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3823   -1.4477   -3.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2956   -2.1331   -4.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1260    9.3767    5.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5421    8.4429    3.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6743    7.6777    5.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2634    2.1863    2.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870    2.4032    3.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4621   -0.2882   -1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4918    0.7835   -2.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3017   -0.8037    1.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0464   -2.0582    0.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.2913   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838    3.6327    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2854   -2.2767   -2.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2080   -0.4610    1.8308 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    4.3636    4.6080    3.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1049    4.6289    3.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6224    5.8126    3.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    5.8334    4.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1048    4.0161    3.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6225    6.4253    4.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    3.6880    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0827   -2.6433   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368   -3.6211    1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8082    8.1726    5.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8240    2.7114    2.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857   -1.2000    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   -0.1470   -1.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4447   -2.6030    0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3938    3.1537    0.0044 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8148    4.7623   -0.3623 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8755    7.6007    5.1171 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188    0.9993   -3.2208 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1487    4.1380    2.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1212    4.1747    4.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6050    6.2690    3.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5807    6.3057    5.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5362   -2.3479    0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4438   -3.6473   -0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4555   -1.9490   -0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5731   -3.3662    2.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0309   -3.6549    1.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5729   -4.6259    0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1437    9.1072    6.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9689    8.3774    5.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4910    7.4698    6.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1187    2.1189    3.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7547    2.1300    2.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0788   -1.2659    0.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6208   -0.9272    1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892    0.0772   -1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.1622   -2.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -0.2435   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457    3.4715    1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8377   -2.9077   -0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0984    2.1174   -2.5060 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.5276    2.1475    4.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4981    0.4068    2.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612    1.2130    5.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317   -0.5277    3.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1463    1.7443    3.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6130   -0.1245    5.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    3.9492   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448   -2.3668    2.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -1.4283    1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7182   -0.5556    7.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.7561    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857   -1.2000    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   -0.1470   -1.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1221   -1.2470    1.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    3.7086   -0.7423 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    4.9182   -0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3528   -1.0361    6.1071 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6293    0.5339   -3.3869 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2498    3.1873    4.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9804    0.0839    2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7791    1.5329    6.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083   -1.5680    3.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4780   -3.3480    2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -2.3812    3.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5860   -2.2352    2.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.3691    0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6995   -0.6109    0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9831   -1.4542    2.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5686   -1.3846    7.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3581    0.1978    7.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7572   -0.1046    7.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3624    2.4771    1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431    3.7203    2.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9155   -2.1778   -0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -1.0732    0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3770    0.4043   -1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7096   -1.1870   -2.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -0.2435   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    3.2301    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2105   -0.2940    2.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4693    1.7704   -2.8981 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    4.0326    2.8183    3.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4599    0.8485    2.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3330    2.1001    5.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7603    0.1302    3.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0962    2.1924    2.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6967    0.7561    4.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8535    4.0543    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7399   -1.9439   -3.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958   -1.5054   -3.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3540   -1.3145    5.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7711    2.9699    1.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.1680   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.1629    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5678   -1.5399   -2.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4890    4.1082   -0.9829 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9366    4.8088    0.5383 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    0.0557    6.1172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1005   -0.9648    1.4894 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7501    3.8649    3.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5120    0.3528    1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2818    2.5929    6.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0431   -0.9163    3.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0456   -1.2097   -3.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6472   -2.9193   -3.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5541   -2.0125   -2.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4973   -0.7486   -4.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6579   -1.2710   -2.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7897   -2.4725   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5619   -1.7553    6.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5255   -1.8500    5.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2380   -1.3845    5.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3931    2.6010    0.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0754    4.0125    1.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4554    0.0693   -1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2618    0.6005   -2.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3443   -2.1553    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2607   -1.1696    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.2913   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6708    2.9732    1.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8196   -2.3113   -1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661   -1.0482    0.4710 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    0.9193    2.6531    4.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9386    0.5669    3.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0384    1.9569    4.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0578   -0.1293    4.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8695    1.9579    3.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1075    0.5660    5.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    3.6880    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9729   -2.7365   -1.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4813   -1.6352   -3.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6266   -1.5339    5.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8240    2.7114    2.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5474   -0.2344   -1.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8577   -0.4430   -0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5470   -1.6349   -2.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3938    3.1537    0.0044 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8148    4.7623   -0.3623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7523   -0.1129    5.8230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0053   -0.4934    0.4481 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8579    3.7367    4.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6759    0.0172    2.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6998    2.5038    5.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167   -1.2127    4.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9767   -2.5583   -1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9653   -3.7204   -1.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2939   -2.7799   -0.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5088   -1.4057   -3.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1700   -0.8915   -4.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4885   -2.6169   -4.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3716   -1.9506    6.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942   -1.9300    4.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3786   -1.8037    6.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7887    2.1870    2.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0275    3.6858    2.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2787    0.5005   -2.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5715    0.0054   -1.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2613    0.2833   -1.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8886   -1.4226   -1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9113   -0.8046    0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457    3.4715    1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5382   -1.8693   -2.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8288    0.7832    0.8122 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.5276    2.1475    4.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4981    0.4068    2.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612    1.2130    5.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317   -0.5277    3.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1463    1.7443    3.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6130   -0.1245    5.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    3.9492   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448   -2.3668    2.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -1.4283    1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7182   -0.5556    7.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.7561    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857   -1.2000    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   -0.1470   -1.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1221   -1.2470    1.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0375    3.6993   -1.1713 O   0  5  0  0  0  0  0  0  0  0  0  0
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    3.3160    4.9175    0.2767 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3528   -1.0361    6.1071 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0282   -1.5176   -3.0316 S   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9804    0.0839    2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0809   -2.3812    3.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5860   -2.2352    2.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.3691    0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6995   -0.6109    0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9831   -1.4542    2.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5686   -1.3846    7.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3581    0.1978    7.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7572   -0.1046    7.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3624    2.4771    1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431    3.7203    2.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9155   -2.1778   -0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -1.0732    0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3229    0.7800   -2.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029   -0.2332   -1.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -0.2435   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    3.2301    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2105   -0.2940    2.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2464   -1.1554   -3.2254 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    0.0568    4.1526    3.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0887    1.7432    3.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2806    4.2153    3.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6527    2.9163    2.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0220    3.0422    3.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021    3.3407    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600    0.7060   -3.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009    0.6064   -3.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8732    4.4006    4.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012    2.8477    2.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.1680   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.1629    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2729    0.8293   -2.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027    2.8398   -0.4681 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3010    4.1281    1.4071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3270    3.1040    4.1503 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8231   -2.8607   -0.0305 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6264    5.0717    3.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3675    0.7757    2.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2659    1.3106   -4.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9208    4.3069    4.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3100    4.8815    5.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7940    5.0029    3.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5546    1.9333    2.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6347    3.6801    3.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891   -1.1819   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590    0.0030   -1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0079   -0.9303    1.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1071   -2.6026   -0.3099 H   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
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  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
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  7 15  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
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 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    4.7048    4.9214    2.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1177    4.3547    3.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7610    4.0437    2.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.5599    2.9636    4.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367    0.7604    3.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1578    2.3983    5.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6346    0.1951    4.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9995    2.1444    3.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1950    1.0143    5.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    3.9492   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5814    0.8263   -4.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4984    0.2711   -2.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3645    1.3589    7.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.7561    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1576   -0.0364   -2.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935   -1.0158    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0658    0.8109   -3.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    3.7086   -0.7423 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    4.9182   -0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8024    0.4632    6.9571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0096   -0.4469    0.4543 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5274    4.0428    4.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777    0.1146    2.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163    3.0414    6.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6660   -0.8837    4.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5372   -0.1822   -4.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402    1.4327   -5.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4290    1.2454   -4.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373   -0.7647   -3.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8943    0.2974   -1.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1624    0.8641   -3.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802    0.7894    8.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1821    2.0386    8.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5118    1.9374    7.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2441    2.1510    1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8796    3.7368    2.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163   -1.0550   -2.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8643    0.3613   -2.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3433   -2.0092   -0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1459   -1.1429    1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6099   -0.5156   -0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    3.2301    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0883    1.8452   -2.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3166   -0.4328   -0.8491 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.7111    4.6310    3.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9221    5.5732    2.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9355    5.8778    4.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1465    6.8201    3.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7041    4.4788    2.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1535    6.9723    4.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8024    3.0003    1.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448   -2.3668    2.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -1.4283    1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4185    8.2737    5.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4604    3.1285    2.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857   -1.2000    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   -0.1470   -1.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1221   -1.2470    1.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2469    2.1746    2.1337 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4232    3.8820    0.6273 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729    8.1888    4.6835 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0282   -1.5176   -3.0316 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3254    3.7841    4.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1354    5.4637    1.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7213    5.9905    5.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5339    7.6687    2.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4780   -3.3480    2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -2.3812    3.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5860   -2.2352    2.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.3691    0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6995   -0.6109    0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9831   -1.4542    2.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4871    9.2982    6.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1917    7.5989    6.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3650    7.9783    5.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889    3.0163    2.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6971    2.3569    3.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9155   -2.1778   -0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -1.0732    0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3229    0.7800   -2.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029   -0.2332   -1.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -0.2435   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280    3.6705    0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2105   -0.2940    2.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2464   -1.1554   -3.2254 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.5276    2.1475    4.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4981    0.4068    2.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612    1.2130    5.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317   -0.5277    3.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1463    1.7443    3.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6130   -0.1245    5.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    3.9492   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0827   -2.6433   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368   -3.6211    1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7182   -0.5556    7.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.7561    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857   -1.2000    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   -0.1470   -1.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4447   -2.6030    0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    3.7086   -0.7423 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    4.9182   -0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3528   -1.0361    6.1071 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6293    0.5339   -3.3869 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2498    3.1873    4.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9804    0.0839    2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7791    1.5329    6.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083   -1.5680    3.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5362   -2.3479    0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4438   -3.6473   -0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4555   -1.9490   -0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5731   -3.3662    2.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0309   -3.6549    1.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5729   -4.6259    0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5686   -1.3846    7.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3581    0.1978    7.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7572   -0.1046    7.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3624    2.4771    1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431    3.7203    2.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0788   -1.2659    0.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6208   -0.9272    1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3770    0.4043   -1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7096   -1.1870   -2.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -0.2435   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    3.2301    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8377   -2.9077   -0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4693    1.7704   -2.8981 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
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  1 24  1  0  0  0  0
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  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.5276    2.1475    4.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4981    0.4068    2.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612    1.2130    5.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317   -0.5277    3.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1463    1.7443    3.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6130   -0.1245    5.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    3.9492   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5302   -2.9881   -0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3407   -3.6380    0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7182   -0.5556    7.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.7561    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857   -1.2000    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   -0.1470   -1.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8852   -2.6357   -0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0375    3.6993   -1.1713 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3160    4.9175    0.2767 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3528   -1.0361    6.1071 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188    0.9993   -3.2208 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2498    3.1873    4.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9804    0.0839    2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7791    1.5329    6.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083   -1.5680    3.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2517   -2.9042    0.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5777   -4.0102   -1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8623   -2.3060   -1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7012   -3.5802    1.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3724   -3.4447    1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2871   -4.6631    0.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5686   -1.3846    7.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3581    0.1978    7.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7572   -0.1046    7.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3624    2.4771    1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431    3.7203    2.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -1.0428    0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3415   -1.1249    1.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892    0.0772   -1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.1622   -2.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -0.2435   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    3.2301    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5581   -2.7383   -1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0984    2.1174   -2.5060 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.9599    4.9659    3.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5767    4.7023    3.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7491    6.2206    4.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659    5.9570    3.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735    4.2068    3.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4523    6.7162    4.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021    3.3407    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6290    0.0649   -4.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1565   -1.1321   -1.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4026    8.6635    5.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012    2.8477    2.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8959   -0.0607   -2.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7533   -0.7523   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3939    0.0434   -2.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6264    2.5923    1.0571 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852    4.3830   -0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2471    7.9406    4.8827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0903   -1.0095    1.4784 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9737    4.5881    3.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2756    4.1176    2.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5992    6.8076    4.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6466    6.3374    3.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346   -0.8342   -4.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6976    0.1390   -4.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1231    0.9218   -4.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7824   -2.0854   -2.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0517   -1.1438   -0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2237   -1.0727   -2.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0979    9.6227    5.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9289    8.0802    6.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0642    8.8263    4.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2634    2.1863    2.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870    2.4032    3.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4932   -0.9677   -2.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3646    0.7860   -2.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5740   -0.1457   -0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8092   -1.7281   -0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -0.7035   -0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838    3.6327    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8091    0.9658   -2.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0250    0.2841    1.8184 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    4.1758    5.0224    2.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7543    3.6906    4.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1945    6.0330    3.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7729    4.7012    5.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4557    3.8511    3.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4930    5.8725    5.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    3.9492   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6074   -0.1306   -2.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1859   -0.1928   -3.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2681    8.0302    5.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.7561    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8183   -0.4202   -1.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379   -1.1542    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1930    0.2325   -2.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    3.7086   -0.7423 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    4.9182   -0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5115    6.8590    5.9454 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2643   -1.2529    1.9588 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7252    5.1563    1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1905    2.7813    4.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7573    6.9433    3.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2246    4.5702    6.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7289   -1.2114   -3.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8514    0.3430   -3.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3490    0.1997   -2.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1998   -1.2788   -3.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8331    0.1019   -3.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4270    0.2671   -4.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1984    8.7365    6.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3133    7.7494    5.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8815    8.4874    4.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3807    1.7805    2.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    2.7669    1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9256   -1.5074   -1.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5508   -0.1080   -0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0786   -2.1467   -0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1956   -0.9616    0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2835   -0.0906   -1.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9354   -1.5426    1.4392 H   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
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.5276    2.1475    4.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4981    0.4068    2.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612    1.2130    5.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317   -0.5277    3.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1463    1.7443    3.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6130   -0.1245    5.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    3.9492   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6389   -1.9321   -2.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5607   -1.2669   -4.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7182   -0.5556    7.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.7561    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8959   -0.0607   -2.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7533   -0.7523   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3527   -1.4129   -2.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0375    3.6993   -1.1713 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3160    4.9175    0.2767 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3528   -1.0361    6.1071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0903   -1.0095    1.4784 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2498    3.1873    4.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9804    0.0839    2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7791    1.5329    6.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083   -1.5680    3.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4637   -1.2245   -2.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9438   -2.8914   -2.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009   -2.0809   -0.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3380   -0.5267   -4.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6398   -0.9472   -4.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8755   -2.2177   -4.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5686   -1.3846    7.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3581    0.1978    7.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7572   -0.1046    7.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3624    2.4771    1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431    3.7203    2.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    0.2643   -2.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6712    0.6901   -2.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5740   -0.1457   -0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8092   -1.7281   -0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -0.7035   -0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    3.2301    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678   -2.1625   -2.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0250    0.2841    1.8184 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    4.1758    5.0224    2.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7543    3.6906    4.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1945    6.0330    3.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7729    4.7012    5.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4557    3.8511    3.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4930    5.8725    5.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    3.9492   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2995    1.9286   -2.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1700    0.2520   -4.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2681    8.0302    5.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.7561    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.1680   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.1629    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0459    0.4425   -3.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    3.7086   -0.7423 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    4.9182   -0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5115    6.8590    5.9454 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8231   -2.8607   -0.0305 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7252    5.1563    1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1905    2.7813    4.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7573    6.9433    3.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2246    4.5702    6.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5465    2.5122   -2.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5971    2.3401   -3.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1290    2.0846   -2.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0827    0.7611   -3.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4044   -0.8086   -4.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863    0.6690   -5.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1984    8.7365    6.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3133    7.7494    5.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8815    8.4874    4.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3807    1.7805    2.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    2.7669    1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7449   -1.2169   -1.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3803    0.3400   -1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0079   -0.9303    1.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6470   -1.1638    0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.2913   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    3.2301    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8375   -0.0858   -3.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071   -2.6026   -0.3099 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.7111    4.6310    3.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9221    5.5732    2.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9355    5.8778    4.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1465    6.8201    3.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7041    4.4788    2.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1535    6.9723    4.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8024    3.0003    1.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517   -1.9336   -3.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4111   -2.0293   -2.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5368    9.2648    4.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4604    3.1285    2.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8183   -0.4202   -1.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379   -1.1542    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9526   -1.7987   -1.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2469    2.1746    2.1337 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4232    3.8820    0.6273 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729    8.1888    4.6835 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2643   -1.2529    1.9588 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3254    3.7841    4.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1354    5.4637    1.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7213    5.9905    5.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5339    7.6687    2.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2768   -1.1701   -3.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1635   -2.9184   -3.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0019   -1.8102   -2.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7406   -1.2668   -2.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0772   -1.9923   -1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5312   -3.0066   -2.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8177   10.1774    4.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6692    9.4164    3.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4925    9.0181    4.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889    3.0163    2.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6971    2.3569    3.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5265   -0.3865   -0.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1373    0.3560   -1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0786   -2.1467   -0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1956   -0.9616    0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2835   -0.0906   -1.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280    3.6705    0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6795   -2.5875   -1.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9354   -1.5426    1.4392 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
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  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.5599    2.9636    4.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367    0.7604    3.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1578    2.3983    5.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6346    0.1951    4.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9995    2.1444    3.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1950    1.0143    5.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    3.9492   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9729   -2.7365   -1.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4813   -1.6352   -3.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658   -0.9585    7.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.7561    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5474   -0.2344   -1.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8577   -0.4430   -0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5470   -1.6349   -2.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    3.7086   -0.7423 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    4.9182   -0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8024    0.4632    6.9571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4875    0.3078   -2.5005 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5274    4.0428    4.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777    0.1146    2.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163    3.0414    6.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6660   -0.8837    4.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9767   -2.5583   -1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9653   -3.7204   -1.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2939   -2.7799   -0.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5088   -1.4057   -3.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1700   -0.8915   -4.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4885   -2.6169   -4.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250   -1.2665    8.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169   -1.4012    6.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8934   -1.2914    6.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2441    2.1510    1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8796    3.7368    2.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2787    0.5005   -2.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5715    0.0054   -1.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9651   -1.5269   -1.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5195   -0.1358   -0.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9113   -0.8046    0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    3.2301    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5382   -1.8693   -2.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5783   -0.2522   -3.3087 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.5276    2.1475    4.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4981    0.4068    2.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612    1.2130    5.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317   -0.5277    3.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1463    1.7443    3.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6130   -0.1245    5.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    3.9492   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448   -2.3668    2.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -1.4283    1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389   -2.3865    5.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.7561    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857   -1.2000    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   -0.1470   -1.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1221   -1.2470    1.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0375    3.6993   -1.1713 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3160    4.9175    0.2767 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3528   -1.0361    6.1071 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188    0.9993   -3.2208 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2498    3.1873    4.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9804    0.0839    2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7791    1.5329    6.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083   -1.5680    3.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4780   -3.3480    2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -2.3812    3.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5860   -2.2352    2.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.3691    0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6995   -0.6109    0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9831   -1.4542    2.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4741   -3.0090    6.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2110   -2.7478    4.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8159   -2.4312    5.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3624    2.4771    1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431    3.7203    2.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9155   -2.1778   -0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -1.0732    0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892    0.0772   -1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.1622   -2.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -0.2435   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    3.2301    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2105   -0.2940    2.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0984    2.1174   -2.5060 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.5599    2.9636    4.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367    0.7604    3.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1578    2.3983    5.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6346    0.1951    4.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9995    2.1444    3.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1950    1.0143    5.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    3.9492   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6290    0.0649   -4.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1565   -1.1321   -1.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3645    1.3589    7.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.7561    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8959   -0.0607   -2.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7533   -0.7523   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3939    0.0434   -2.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    3.7086   -0.7423 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    4.9182   -0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8024    0.4632    6.9571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7912   -2.5624   -0.4919 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5274    4.0428    4.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777    0.1146    2.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163    3.0414    6.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6660   -0.8837    4.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346   -0.8342   -4.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6976    0.1390   -4.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1231    0.9218   -4.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7824   -2.0854   -2.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0517   -1.1438   -0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2237   -1.0727   -2.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802    0.7894    8.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1821    2.0386    8.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5118    1.9374    7.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2441    2.1510    1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8796    3.7368    2.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4932   -0.9677   -2.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3646    0.7860   -2.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0437   -0.5393    0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5319   -0.3298   -0.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -0.7035   -0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    3.2301    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8091    0.9658   -2.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1675   -2.8181    0.4074 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    1.1046    3.4520    4.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3717    1.0879    3.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031    3.1726    5.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3702    0.8084    4.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7390    2.4094    3.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2642    1.8510    5.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    3.6880    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6290    0.0649   -4.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1565   -1.1321   -1.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8485    2.6924    6.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8240    2.7114    2.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8959   -0.0607   -2.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7533   -0.7523   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3939    0.0434   -2.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3938    3.1537    0.0044 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8148    4.7623   -0.3623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2416    1.5789    6.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7912   -2.5624   -0.4919 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3840    4.4846    3.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8607    0.2694    3.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876    3.9888    5.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0887   -0.2230    4.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346   -0.8342   -4.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6976    0.1390   -4.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1231    0.9218   -4.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7824   -2.0854   -2.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0517   -1.1438   -0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2237   -1.0727   -2.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6108    2.3355    7.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0818    3.2419    7.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3008    3.3515    6.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5712    1.9067    2.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.6151    2.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4932   -0.9677   -2.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3646    0.7860   -2.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0437   -0.5393    0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5319   -0.3298   -0.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -0.7035   -0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457    3.4715    1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8091    0.9658   -2.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1675   -2.8181    0.4074 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    0.0568    4.1526    3.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0887    1.7432    3.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2806    4.2153    3.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4261    1.8059    3.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6527    2.9163    2.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0220    3.0422    3.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021    3.3407    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2995    1.9286   -2.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1700    0.2520   -4.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8732    4.4006    4.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012    2.8477    2.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.1680   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.1629    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0459    0.4425   -3.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6264    2.5923    1.0571 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852    4.3830   -0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3270    3.1040    4.1503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3061   -1.3248    1.0943 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6264    5.0717    3.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3675    0.7757    2.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7395    5.1812    3.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9982    0.8886    3.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5465    2.5122   -2.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5971    2.3401   -3.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1290    2.0846   -2.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0827    0.7611   -3.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4044   -0.8086   -4.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863    0.6690   -5.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9208    4.3069    4.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3100    4.8815    5.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7940    5.0029    3.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5546    1.9333    2.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6347    3.6801    3.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7449   -1.2169   -1.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3803    0.3400   -1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6931   -2.1450    0.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0460   -0.9467    1.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.2913   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838    3.6327    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8375   -0.0858   -3.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8522   -1.6344   -0.0886 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    0.9193    2.6531    4.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9386    0.5669    3.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0384    1.9569    4.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0578   -0.1293    4.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8695    1.9579    3.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1075    0.5660    5.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    3.6880    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5814    0.8263   -4.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4984    0.2711   -2.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6987    0.6603    6.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8240    2.7114    2.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1576   -0.0364   -2.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935   -1.0158    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0658    0.8109   -3.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013    3.3647   -1.0888 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9861    4.5444    0.7022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7523   -0.1129    5.8230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0096   -0.4469    0.4543 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8579    3.7367    4.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6759    0.0172    2.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6998    2.5038    5.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167   -1.2127    4.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5372   -0.1822   -4.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402    1.4327   -5.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4290    1.2454   -4.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373   -0.7647   -3.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8943    0.2974   -1.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1624    0.8641   -3.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228   -0.0039    7.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613    1.3484    7.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3206    1.2326    5.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7887    2.1870    2.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0275    3.6858    2.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163   -1.0550   -2.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8643    0.3613   -2.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3433   -2.0092   -0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1459   -1.1429    1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6099   -0.5156   -0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457    3.4715    1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0883    1.8452   -2.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3166   -0.4328   -0.8491 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    1.1046    3.4520    4.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3717    1.0879    3.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031    3.1726    5.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3702    0.8084    4.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7390    2.4094    3.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2642    1.8510    5.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    3.6880    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9729   -2.7365   -1.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4813   -1.6352   -3.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5676    0.2058    6.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8240    2.7114    2.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5474   -0.2344   -1.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8577   -0.4430   -0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5470   -1.6349   -2.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3938    3.1537    0.0044 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8148    4.7623   -0.3623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2416    1.5789    6.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4875    0.3078   -2.5005 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3840    4.4846    3.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8607    0.2694    3.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876    3.9888    5.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0887   -0.2230    4.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9767   -2.5583   -1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9653   -3.7204   -1.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2939   -2.7799   -0.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5088   -1.4057   -3.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1700   -0.8915   -4.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4885   -2.6169   -4.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3616    0.1295    7.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9139   -0.2266    5.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6797   -0.3320    6.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5712    1.9067    2.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.6151    2.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2787    0.5005   -2.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5715    0.0054   -1.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9651   -1.5269   -1.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5195   -0.1358   -0.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9113   -0.8046    0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457    3.4715    1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5382   -1.8693   -2.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5783   -0.2522   -3.3087 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.9599    4.9659    3.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5767    4.7023    3.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7491    6.2206    4.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659    5.9570    3.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735    4.2068    3.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4523    6.7162    4.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021    3.3407    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2995    1.9286   -2.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1700    0.2520   -4.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1041    8.3863    4.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012    2.8477    2.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.1680   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.1629    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0459    0.4425   -3.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6264    2.5923    1.0571 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852    4.3830   -0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2471    7.9406    4.8827 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9129   -1.6746    1.3477 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9737    4.5881    3.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2756    4.1176    2.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5992    6.8076    4.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6466    6.3374    3.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5465    2.5122   -2.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5971    2.3401   -3.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1290    2.0846   -2.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0827    0.7611   -3.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4044   -0.8086   -4.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863    0.6690   -5.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1260    9.3767    5.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5421    8.4429    3.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6743    7.6777    5.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2634    2.1863    2.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870    2.4032    3.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7449   -1.2169   -1.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3803    0.3400   -1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3017   -0.8037    1.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0464   -2.0582    0.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.2913   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838    3.6327    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8375   -0.0858   -3.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2080   -0.4610    1.8308 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    4.5659    5.3579    1.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0682    4.3260    3.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9108    6.5402    2.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4130    5.5082    4.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1447    4.2507    2.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8343    6.6154    3.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8535    4.0543    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600    0.7060   -3.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009    0.6064   -3.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0696    7.7773    5.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7711    2.9699    1.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.1680   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.1629    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2729    0.8293   -2.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4890    4.1082   -0.9829 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9366    4.8088    0.5383 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1709    7.7693    4.0755 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8231   -2.8607   -0.0305 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6286    5.3086    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7409    3.4682    4.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2384    7.3995    1.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3514    5.5605    5.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3898   -0.2991   -4.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002    1.4223   -4.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3499    0.9001   -3.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1795   -0.4060   -3.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    0.7411   -2.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2659    1.3106   -4.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3671    8.7572    5.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0337    7.5770    5.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7154    7.0007    5.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0419    2.1135    2.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3951    2.8842    0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891   -1.1819   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590    0.0030   -1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0079   -0.9303    1.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6470   -1.1638    0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.2913   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6708    2.9732    1.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935    1.8536   -2.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071   -2.6026   -0.3099 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    1.1046    3.4520    4.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3717    1.0879    3.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031    3.1726    5.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3702    0.8084    4.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7390    2.4094    3.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2642    1.8510    5.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    3.6880    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6389   -1.9321   -2.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5607   -1.2669   -4.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5676    0.2058    6.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8240    2.7114    2.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8959   -0.0607   -2.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7533   -0.7523   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3527   -1.4129   -2.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013    3.3647   -1.0888 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9861    4.5444    0.7022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2416    1.5789    6.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8677   -1.5222    1.3537 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3840    4.4846    3.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8607    0.2694    3.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876    3.9888    5.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0887   -0.2230    4.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4637   -1.2245   -2.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9438   -2.8914   -2.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009   -2.0809   -0.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3380   -0.5267   -4.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6398   -0.9472   -4.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8755   -2.2177   -4.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3616    0.1295    7.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9139   -0.2266    5.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6797   -0.3320    6.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5712    1.9067    2.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.6151    2.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    0.2643   -2.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6712    0.6901   -2.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5599   -0.0152   -0.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9674   -1.5262   -1.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -0.7035   -0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457    3.4715    1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678   -2.1625   -2.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6357   -0.3991    2.0453 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    4.5659    5.3579    1.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0682    4.3260    3.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9108    6.5402    2.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4130    5.5082    4.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1447    4.2507    2.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8343    6.6154    3.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8535    4.0543    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448   -2.3668    2.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -1.4283    1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5934    8.8627    3.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7711    2.9699    1.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857   -1.2000    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   -0.1470   -1.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1221   -1.2470    1.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4890    4.1082   -0.9829 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9366    4.8088    0.5383 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1709    7.7693    4.0755 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0282   -1.5176   -3.0316 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6286    5.3086    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7409    3.4682    4.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2384    7.3995    1.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3514    5.5605    5.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4780   -3.3480    2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -2.3812    3.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5860   -2.2352    2.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.3691    0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6995   -0.6109    0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9831   -1.4542    2.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8318    9.7201    3.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4845    8.5666    2.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7975    9.1249    2.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0419    2.1135    2.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3951    2.8842    0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9155   -2.1778   -0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -1.0732    0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3229    0.7800   -2.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029   -0.2332   -1.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -0.2435   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6708    2.9732    1.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2105   -0.2940    2.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2464   -1.1554   -3.2254 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    1.1046    3.4520    4.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3717    1.0879    3.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031    3.1726    5.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3702    0.8084    4.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7390    2.4094    3.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2642    1.8510    5.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    3.6880    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088   -2.4074   -2.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1288   -1.2778   -4.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8485    2.6924    6.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8240    2.7114    2.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8959   -0.0607   -2.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7533   -0.7523   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8753   -1.4453   -2.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3938    3.1537    0.0044 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8148    4.7623   -0.3623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2416    1.5789    6.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1517   -0.1900   -1.3156 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3840    4.4846    3.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8607    0.2694    3.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876    3.9888    5.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0887   -0.2230    4.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9240   -2.0112   -2.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8762   -3.3823   -2.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7227   -2.5723   -1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1108   -0.8288   -4.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3716   -0.6354   -4.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1084   -2.2475   -4.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6108    2.3355    7.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0818    3.2419    7.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3008    3.3515    6.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5712    1.9067    2.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.6151    2.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1641    0.5814   -2.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8794    0.3981   -2.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6800   -1.8367   -0.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0137   -0.5719    0.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -0.7035   -0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457    3.4715    1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1166   -1.8966   -2.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6225   -0.5646   -2.4873 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6339    4.5017    3.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3013    5.0748    3.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8648    5.7276    4.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5321    6.3007    4.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3519    4.1754    3.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141    6.6271    4.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021    3.3407    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2995    1.9286   -2.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1700    0.2520   -4.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3746    8.0925    5.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012    2.8477    2.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.1680   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.1629    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0459    0.4425   -3.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6264    2.5923    1.0571 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852    4.3830   -0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0400    7.8232    5.0950 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7303   -1.2724    1.7122 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4586    3.8073    3.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2992    4.8288    3.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    5.9764    4.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7096    6.9970    4.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5465    2.5122   -2.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5971    2.3401   -3.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1290    2.0846   -2.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0827    0.7611   -3.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4044   -0.8086   -4.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863    0.6690   -5.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4160    9.0788    5.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6756    7.3331    6.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0475    8.0581    4.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0901    2.4990    2.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7860    2.1092    2.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7449   -1.2169   -1.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3803    0.3400   -1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5304   -0.9758    1.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3000   -2.1470    0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.2913   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838    3.6327    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8375   -0.0858   -3.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6043   -0.0163    2.1590 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    4.0326    2.8183    3.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4599    0.8485    2.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3330    2.1001    5.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7603    0.1302    3.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0962    2.1924    2.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6967    0.7561    4.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8535    4.0543    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5302   -2.9881   -0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3407   -3.6380    0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3540   -1.3145    5.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7711    2.9699    1.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857   -1.2000    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   -0.1470   -1.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8852   -2.6357   -0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4890    4.1082   -0.9829 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9366    4.8088    0.5383 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    0.0557    6.1172 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188    0.9993   -3.2208 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7501    3.8649    3.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5120    0.3528    1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2818    2.5929    6.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0431   -0.9163    3.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2517   -2.9042    0.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5777   -4.0102   -1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8623   -2.3060   -1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7012   -3.5802    1.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3724   -3.4447    1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2871   -4.6631    0.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5619   -1.7553    6.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5255   -1.8500    5.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2380   -1.3845    5.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3931    2.6010    0.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0754    4.0125    1.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -1.0428    0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3415   -1.1249    1.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892    0.0772   -1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.1622   -2.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -0.2435   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6708    2.9732    1.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5581   -2.7383   -1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0984    2.1174   -2.5060 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.7111    4.6310    3.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9221    5.5732    2.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9355    5.8778    4.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1465    6.8201    3.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7041    4.4788    2.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1535    6.9723    4.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8024    3.0003    1.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600    0.7060   -3.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009    0.6064   -3.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5368    9.2648    4.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4604    3.1285    2.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.1680   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.1629    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2729    0.8293   -2.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2469    2.1746    2.1337 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4232    3.8820    0.6273 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729    8.1888    4.6835 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8231   -2.8607   -0.0305 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3254    3.7841    4.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1354    5.4637    1.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7213    5.9905    5.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5339    7.6687    2.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3898   -0.2991   -4.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002    1.4223   -4.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3499    0.9001   -3.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1795   -0.4060   -3.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    0.7411   -2.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2659    1.3106   -4.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8177   10.1774    4.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6692    9.4164    3.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4925    9.0181    4.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889    3.0163    2.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6971    2.3569    3.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891   -1.1819   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590    0.0030   -1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0079   -0.9303    1.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6470   -1.1638    0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.2913   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280    3.6705    0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935    1.8536   -2.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071   -2.6026   -0.3099 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    4.3661    5.2924    2.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167    3.5764    3.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6316    6.2172    3.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2823    4.5011    4.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0587    3.9719    2.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5896    5.8216    4.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8535    4.0543    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448   -2.3668    2.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -1.4283    1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7886    6.2527    6.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7711    2.9699    1.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857   -1.2000    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   -0.1470   -1.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1221   -1.2470    1.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4890    4.1082   -0.9829 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9366    4.8088    0.5383 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8488    6.7244    5.5169 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0282   -1.5176   -3.0316 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4011    5.6097    1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7780    2.5496    4.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8706    7.2445    2.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2481    4.1868    5.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4780   -3.3480    2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -2.3812    3.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5860   -2.2352    2.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.3691    0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6995   -0.6109    0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9831   -1.4542    2.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0156    7.0732    7.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7813    5.8804    7.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5078    5.4415    6.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1295    1.9797    1.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3737    3.2407    0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9155   -2.1778   -0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -1.0732    0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3229    0.7800   -2.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029   -0.2332   -1.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -0.2435   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6708    2.9732    1.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2105   -0.2940    2.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2464   -1.1554   -3.2254 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.9599    4.9659    3.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5767    4.7023    3.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7491    6.2206    4.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659    5.9570    3.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735    4.2068    3.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4523    6.7162    4.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021    3.3407    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448   -2.3668    2.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -1.4283    1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1041    8.3863    4.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012    2.8477    2.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857   -1.2000    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   -0.1470   -1.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1221   -1.2470    1.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6264    2.5923    1.0571 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852    4.3830   -0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2471    7.9406    4.8827 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2347   -0.3376   -1.6545 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9737    4.5881    3.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2756    4.1176    2.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5992    6.8076    4.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6466    6.3374    3.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4780   -3.3480    2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -2.3812    3.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5860   -2.2352    2.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.3691    0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6995   -0.6109    0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9831   -1.4542    2.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1260    9.3767    5.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5421    8.4429    3.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6743    7.6777    5.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2634    2.1863    2.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870    2.4032    3.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9155   -2.1778   -0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -1.0732    0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1151   -0.9869   -2.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2811    0.7652   -2.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -0.2435   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838    3.6327    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2105   -0.2940    2.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1574   -1.5030   -0.9993 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    0.0568    4.1526    3.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0887    1.7432    3.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2806    4.2153    3.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4261    1.8059    3.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6527    2.9163    2.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0220    3.0422    3.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021    3.3407    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600    0.7060   -3.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009    0.6064   -3.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0262    1.8664    4.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012    2.8477    2.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.1680   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.1629    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2729    0.8293   -2.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027    2.8398   -0.4681 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3010    4.1281    1.4071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3270    3.1040    4.1503 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9129   -1.6746    1.3477 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6264    5.0717    3.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3675    0.7757    2.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7395    5.1812    3.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9982    0.8886    3.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3898   -0.2991   -4.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002    1.4223   -4.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3499    0.9001   -3.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1795   -0.4060   -3.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    0.7411   -2.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2659    1.3106   -4.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0565    2.0586    4.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0281    1.3590    3.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5238    1.2366    5.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5546    1.9333    2.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6347    3.6801    3.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891   -1.1819   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590    0.0030   -1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3017   -0.8037    1.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0464   -2.0582    0.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.2913   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838    3.6327    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935    1.8536   -2.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2080   -0.4610    1.8308 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.5599    2.9636    4.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367    0.7604    3.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1578    2.3983    5.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6346    0.1951    4.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9995    2.1444    3.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1950    1.0143    5.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    3.9492   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088   -2.4074   -2.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1288   -1.2778   -4.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3645    1.3589    7.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.7561    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8959   -0.0607   -2.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7533   -0.7523   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8753   -1.4453   -2.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    3.7086   -0.7423 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    4.9182   -0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8024    0.4632    6.9571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1517   -0.1900   -1.3156 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5274    4.0428    4.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777    0.1146    2.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163    3.0414    6.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6660   -0.8837    4.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9240   -2.0112   -2.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8762   -3.3823   -2.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7227   -2.5723   -1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1108   -0.8288   -4.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3716   -0.6354   -4.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1084   -2.2475   -4.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802    0.7894    8.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1821    2.0386    8.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5118    1.9374    7.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2441    2.1510    1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8796    3.7368    2.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1641    0.5814   -2.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8794    0.3981   -2.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6800   -1.8367   -0.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0137   -0.5719    0.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -0.7035   -0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    3.2301    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1166   -1.8966   -2.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6225   -0.5646   -2.4873 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    4.1758    5.0224    2.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7543    3.6906    4.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1945    6.0330    3.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7729    4.7012    5.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4557    3.8511    3.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4930    5.8725    5.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    3.9492   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7399   -1.9439   -3.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958   -1.5054   -3.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2681    8.0302    5.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.7561    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.1680   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.1629    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5678   -1.5399   -2.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    3.7086   -0.7423 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    4.9182   -0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5115    6.8590    5.9454 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7303   -1.2724    1.7122 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7252    5.1563    1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1905    2.7813    4.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7573    6.9433    3.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2246    4.5702    6.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0456   -1.2097   -3.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6472   -2.9193   -3.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5541   -2.0125   -2.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4973   -0.7486   -4.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6579   -1.2710   -2.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7897   -2.4725   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1984    8.7365    6.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3133    7.7494    5.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8815    8.4874    4.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3807    1.7805    2.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    2.7669    1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4554    0.0693   -1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2618    0.6005   -2.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5304   -0.9758    1.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3000   -2.1470    0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.2913   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    3.2301    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8196   -2.3113   -1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6043   -0.0163    2.1590 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.9599    4.9659    3.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5767    4.7023    3.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7491    6.2206    4.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659    5.9570    3.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735    4.2068    3.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4523    6.7162    4.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021    3.3407    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9729   -2.7365   -1.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4813   -1.6352   -3.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1041    8.3863    4.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012    2.8477    2.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5474   -0.2344   -1.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8577   -0.4430   -0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5470   -1.6349   -2.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6264    2.5923    1.0571 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852    4.3830   -0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2471    7.9406    4.8827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4875    0.3078   -2.5005 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9737    4.5881    3.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2756    4.1176    2.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5992    6.8076    4.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6466    6.3374    3.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9767   -2.5583   -1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9653   -3.7204   -1.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2939   -2.7799   -0.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5088   -1.4057   -3.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1700   -0.8915   -4.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4885   -2.6169   -4.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1260    9.3767    5.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5421    8.4429    3.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6743    7.6777    5.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2634    2.1863    2.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870    2.4032    3.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2787    0.5005   -2.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5715    0.0054   -1.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9651   -1.5269   -1.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5195   -0.1358   -0.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9113   -0.8046    0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838    3.6327    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5382   -1.8693   -2.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5783   -0.2522   -3.3087 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.9599    4.9659    3.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5767    4.7023    3.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7491    6.2206    4.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659    5.9570    3.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735    4.2068    3.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4523    6.7162    4.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021    3.3407    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5428   -0.3880    2.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3636   -2.7178    2.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4026    8.6635    5.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012    2.8477    2.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857   -1.2000    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   -0.1470   -1.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1217   -1.5723    1.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6264    2.5923    1.0571 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852    4.3830   -0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2471    7.9406    4.8827 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188    0.9993   -3.2208 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9737    4.5881    3.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2756    4.1176    2.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5992    6.8076    4.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6466    6.3374    3.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3006    0.0131    2.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3285   -0.6751    2.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9303    0.4303    1.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2501   -2.4185    2.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6226   -3.6018    1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4108   -3.0051    3.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0979    9.6227    5.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9289    8.0802    6.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0642    8.8263    4.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2634    2.1863    2.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870    2.4032    3.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2633   -2.1084   -0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8791   -0.8888    0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892    0.0772   -1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.1622   -2.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -0.2435   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838    3.6327    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060   -1.9277    0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0984    2.1174   -2.5060 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    0.9193    2.6531    4.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9386    0.5669    3.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0384    1.9569    4.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0578   -0.1293    4.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8695    1.9579    3.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1075    0.5660    5.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    3.6880    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2995    1.9286   -2.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1700    0.2520   -4.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6266   -1.5339    5.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8240    2.7114    2.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.1680   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.1629    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0459    0.4425   -3.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3938    3.1537    0.0044 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8148    4.7623   -0.3623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7523   -0.1129    5.8230 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8231   -2.8607   -0.0305 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8579    3.7367    4.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6759    0.0172    2.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6998    2.5038    5.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167   -1.2127    4.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5465    2.5122   -2.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5971    2.3401   -3.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1290    2.0846   -2.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0827    0.7611   -3.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4044   -0.8086   -4.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863    0.6690   -5.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3716   -1.9506    6.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942   -1.9300    4.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3786   -1.8037    6.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7887    2.1870    2.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0275    3.6858    2.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7449   -1.2169   -1.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3803    0.3400   -1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0079   -0.9303    1.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6470   -1.1638    0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.2913   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457    3.4715    1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8375   -0.0858   -3.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071   -2.6026   -0.3099 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    4.0326    2.8183    3.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4599    0.8485    2.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3330    2.1001    5.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7603    0.1302    3.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0962    2.1924    2.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6967    0.7561    4.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8535    4.0543    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448   -2.3668    2.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -1.4283    1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3540   -1.3145    5.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7711    2.9699    1.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857   -1.2000    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   -0.1470   -1.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1221   -1.2470    1.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4890    4.1082   -0.9829 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9366    4.8088    0.5383 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    0.0557    6.1172 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4562   -1.7647   -2.7422 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7501    3.8649    3.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5120    0.3528    1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2818    2.5929    6.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0431   -0.9163    3.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4780   -3.3480    2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -2.3812    3.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5860   -2.2352    2.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.3691    0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6995   -0.6109    0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9831   -1.4542    2.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5619   -1.7553    6.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5255   -1.8500    5.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2380   -1.3845    5.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3931    2.6010    0.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0754    4.0125    1.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9155   -2.1778   -0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -1.0732    0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0689    0.5833   -2.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4790    0.1230   -1.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -0.2435   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6708    2.9732    1.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2105   -0.2940    2.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1341   -1.8244   -2.9470 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    4.3636    4.6080    3.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1049    4.6289    3.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6224    5.8126    3.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    5.8334    4.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1048    4.0161    3.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6225    6.4253    4.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    3.6880    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2995    1.9286   -2.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1700    0.2520   -4.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1841    8.1506    4.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8240    2.7114    2.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.1680   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.1629    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0459    0.4425   -3.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3938    3.1537    0.0044 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8148    4.7623   -0.3623 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8755    7.6007    5.1171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3061   -1.3248    1.0943 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1487    4.1380    2.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1212    4.1747    4.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6050    6.2690    3.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5807    6.3057    5.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5465    2.5122   -2.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5971    2.3401   -3.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1290    2.0846   -2.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0827    0.7611   -3.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4044   -0.8086   -4.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863    0.6690   -5.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2515    9.0877    5.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9146    7.4403    5.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3887    8.3297    3.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1187    2.1189    3.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7547    2.1300    2.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7449   -1.2169   -1.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3803    0.3400   -1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6931   -2.1450    0.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0460   -0.9467    1.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.2913   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457    3.4715    1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8375   -0.0858   -3.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8522   -1.6344   -0.0886 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    0.0568    4.1526    3.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0887    1.7432    3.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2806    4.2153    3.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4261    1.8059    3.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6527    2.9163    2.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0220    3.0422    3.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021    3.3407    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7399   -1.9439   -3.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958   -1.5054   -3.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0262    1.8664    4.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012    2.8477    2.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.1680   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.1629    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5678   -1.5399   -2.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6264    2.5923    1.0571 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852    4.3830   -0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3270    3.1040    4.1503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3061   -1.3248    1.0943 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6264    5.0717    3.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3675    0.7757    2.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7395    5.1812    3.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9982    0.8886    3.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0456   -1.2097   -3.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6472   -2.9193   -3.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5541   -2.0125   -2.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4973   -0.7486   -4.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6579   -1.2710   -2.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7897   -2.4725   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0565    2.0586    4.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0281    1.3590    3.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5238    1.2366    5.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5546    1.9333    2.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6347    3.6801    3.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4554    0.0693   -1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2618    0.6005   -2.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6931   -2.1450    0.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0460   -0.9467    1.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.2913   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838    3.6327    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8196   -2.3113   -1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8522   -1.6344   -0.0886 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.6362    0.5399    3.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866    2.2845    3.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4957   -0.3665    4.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1461    1.3782    4.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0317    1.8655    3.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7506    0.0525    4.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021    3.3407    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600    0.7060   -3.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009    0.6064   -3.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1210   -2.1720    5.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012    2.8477    2.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.1680   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.1629    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2729    0.8293   -2.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027    2.8398   -0.4681 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3010    4.1281    1.4071 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5890   -0.8323    5.0812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1005   -0.9648    1.4894 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6605    0.2044    3.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6030    3.3155    3.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1822   -1.3979    4.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1223    1.7107    4.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3898   -0.2991   -4.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002    1.4223   -4.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3499    0.9001   -3.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1795   -0.4060   -3.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    0.7411   -2.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2659    1.3106   -4.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8864   -2.7730    5.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2132   -2.1657    5.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8952   -2.5922    4.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2464    3.8437    3.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0702    2.5623    2.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891   -1.1819   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590    0.0030   -1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3443   -2.1553    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2607   -1.1696    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.2913   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838    3.6327    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935    1.8536   -2.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661   -1.0482    0.4710 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    4.0326    2.8183    3.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4599    0.8485    2.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3330    2.1001    5.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7603    0.1302    3.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0962    2.1924    2.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6967    0.7561    4.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8535    4.0543    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971   -2.1034    2.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0356   -0.8285    1.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9047    0.7574    7.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7711    2.9699    1.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857   -1.2000    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   -0.1470   -1.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4895   -0.9723    1.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4890    4.1082   -0.9829 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9366    4.8088    0.5383 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    0.0557    6.1172 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188    0.9993   -3.2208 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7501    3.8649    3.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5120    0.3528    1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2818    2.5929    6.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0431   -0.9163    3.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052   -3.0680    2.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5347   -1.9209    3.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9881   -2.1991    2.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5126   -1.7383    1.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3569    0.0096    1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4085   -0.6560    2.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1633    0.0829    8.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6073    1.5941    7.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8902    1.1395    7.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3931    2.6010    0.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0754    4.0125    1.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5873   -2.1614    0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0784   -1.3041    0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892    0.0772   -1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.1622   -2.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -0.2435   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6708    2.9732    1.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9102   -0.0369    2.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0984    2.1174   -2.5060 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.9599    4.9659    3.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5767    4.7023    3.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7491    6.2206    4.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659    5.9570    3.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735    4.2068    3.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4523    6.7162    4.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021    3.3407    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5814    0.8263   -4.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4984    0.2711   -2.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4026    8.6635    5.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012    2.8477    2.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1576   -0.0364   -2.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935   -1.0158    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0658    0.8109   -3.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6264    2.5923    1.0571 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852    4.3830   -0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2471    7.9406    4.8827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0096   -0.4469    0.4543 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9737    4.5881    3.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2756    4.1176    2.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5992    6.8076    4.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6466    6.3374    3.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5372   -0.1822   -4.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402    1.4327   -5.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4290    1.2454   -4.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373   -0.7647   -3.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8943    0.2974   -1.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1624    0.8641   -3.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0979    9.6227    5.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9289    8.0802    6.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0642    8.8263    4.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2634    2.1863    2.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870    2.4032    3.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163   -1.0550   -2.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8643    0.3613   -2.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3433   -2.0092   -0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1459   -1.1429    1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6099   -0.5156   -0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838    3.6327    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0883    1.8452   -2.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3166   -0.4328   -0.8491 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    4.0326    2.8183    3.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4599    0.8485    2.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3330    2.1001    5.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7603    0.1302    3.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0962    2.1924    2.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6967    0.7561    4.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8535    4.0543    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600    0.7060   -3.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009    0.6064   -3.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9047    0.7574    7.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7711    2.9699    1.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.1680   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.1629    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2729    0.8293   -2.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4890    4.1082   -0.9829 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9366    4.8088    0.5383 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    0.0557    6.1172 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2620   -2.8703   -0.1447 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7501    3.8649    3.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5120    0.3528    1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2818    2.5929    6.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0431   -0.9163    3.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3898   -0.2991   -4.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002    1.4223   -4.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3499    0.9001   -3.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1795   -0.4060   -3.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    0.7411   -2.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2659    1.3106   -4.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1633    0.0829    8.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6073    1.5941    7.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8902    1.1395    7.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3931    2.6010    0.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0754    4.0125    1.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891   -1.1819   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590    0.0030   -1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2340   -1.1464    1.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5092   -0.9419    1.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.2913   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6708    2.9732    1.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935    1.8536   -2.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4684   -2.9016   -0.7252 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.5276    2.1475    4.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4981    0.4068    2.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612    1.2130    5.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317   -0.5277    3.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1463    1.7443    3.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6130   -0.1245    5.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    3.9492   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5428   -0.3880    2.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3636   -2.7178    2.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7182   -0.5556    7.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.7561    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857   -1.2000    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   -0.1470   -1.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1217   -1.5723    1.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    3.7086   -0.7423 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    4.9182   -0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3528   -1.0361    6.1071 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0282   -1.5176   -3.0316 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2498    3.1873    4.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9804    0.0839    2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7791    1.5329    6.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083   -1.5680    3.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3006    0.0131    2.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3285   -0.6751    2.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9303    0.4303    1.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2501   -2.4185    2.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6226   -3.6018    1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4108   -3.0051    3.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5686   -1.3846    7.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3581    0.1978    7.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7572   -0.1046    7.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3624    2.4771    1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431    3.7203    2.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2633   -2.1084   -0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8791   -0.8888    0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3229    0.7800   -2.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029   -0.2332   -1.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -0.2435   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    3.2301    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060   -1.9277    0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2464   -1.1554   -3.2254 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6339    4.5017    3.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3013    5.0748    3.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8648    5.7276    4.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5321    6.3007    4.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3519    4.1754    3.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141    6.6271    4.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021    3.3407    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448   -2.3668    2.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -1.4283    1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3746    8.0925    5.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012    2.8477    2.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857   -1.2000    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   -0.1470   -1.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1221   -1.2470    1.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6264    2.5923    1.0571 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852    4.3830   -0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0400    7.8232    5.0950 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2347   -0.3376   -1.6545 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4586    3.8073    3.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2992    4.8288    3.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    5.9764    4.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7096    6.9970    4.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4780   -3.3480    2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -2.3812    3.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5860   -2.2352    2.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.3691    0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6995   -0.6109    0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9831   -1.4542    2.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4160    9.0788    5.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6756    7.3331    6.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0475    8.0581    4.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0901    2.4990    2.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7860    2.1092    2.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9155   -2.1778   -0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -1.0732    0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1151   -0.9869   -2.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2811    0.7652   -2.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -0.2435   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838    3.6327    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2105   -0.2940    2.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1574   -1.5030   -0.9993 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    0.9193    2.6531    4.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9386    0.5669    3.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0384    1.9569    4.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0578   -0.1293    4.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8695    1.9579    3.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1075    0.5660    5.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    3.6880    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6290    0.0649   -4.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1565   -1.1321   -1.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6266   -1.5339    5.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8240    2.7114    2.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8959   -0.0607   -2.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7533   -0.7523   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3939    0.0434   -2.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3938    3.1537    0.0044 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8148    4.7623   -0.3623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7523   -0.1129    5.8230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7912   -2.5624   -0.4919 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8579    3.7367    4.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6759    0.0172    2.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6998    2.5038    5.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167   -1.2127    4.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346   -0.8342   -4.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6976    0.1390   -4.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1231    0.9218   -4.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7824   -2.0854   -2.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0517   -1.1438   -0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2237   -1.0727   -2.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3716   -1.9506    6.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942   -1.9300    4.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3786   -1.8037    6.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7887    2.1870    2.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0275    3.6858    2.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4932   -0.9677   -2.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3646    0.7860   -2.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0437   -0.5393    0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5319   -0.3298   -0.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -0.7035   -0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457    3.4715    1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8091    0.9658   -2.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1675   -2.8181    0.4074 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.5276    2.1475    4.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4981    0.4068    2.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612    1.2130    5.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317   -0.5277    3.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1463    1.7443    3.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6130   -0.1245    5.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    3.9492   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4575   -2.1173   -2.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4001   -1.2303   -4.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389   -2.3865    5.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.7561    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1576   -0.0364   -2.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935   -1.0158    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1012   -1.4105   -2.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    3.7086   -0.7423 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    4.9182   -0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3528   -1.0361    6.1071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0839   -0.8603    2.0366 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2498    3.1873    4.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9804    0.0839    2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7791    1.5329    6.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083   -1.5680    3.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2172   -1.5176   -3.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3938   -3.0891   -3.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8180   -2.2914   -1.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2784   -0.5883   -4.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3956   -0.7743   -4.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4575   -2.1947   -4.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4741   -3.0090    6.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2110   -2.7478    4.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8159   -2.4312    5.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3624    2.4771    1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431    3.7203    2.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8366    0.4236   -2.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8423    0.6159   -2.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3488   -0.8220    0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0982   -2.0596   -0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6099   -0.5156   -0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    3.2301    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6136   -2.0584   -2.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4250    0.4330    2.1021 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    4.7048    4.9214    2.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1177    4.3547    3.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0052    6.1100    2.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4181    5.5433    4.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7610    4.0437    2.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3619    6.4210    4.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    3.9492   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0676   -1.2111   -3.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4157   -1.3197   -3.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9607    7.8366    5.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.7561    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.1680   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.1629    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2647   -1.3160   -2.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    3.7086   -0.7423 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    4.9182   -0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6554    7.5810    4.7439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1005   -0.9648    1.4894 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2109    4.6875    1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3809    3.6767    4.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7415    6.7899    2.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9137    5.7799    5.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1489   -0.2690   -4.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1915   -2.0350   -4.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9082   -1.2455   -2.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4445   -0.3792   -4.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3823   -1.4477   -3.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2956   -2.1331   -4.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2885    8.7937    6.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8880    7.8784    5.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1629    7.0320    6.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1991    1.9778    2.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3437    2.4137    1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4621   -0.2882   -1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4918    0.7835   -2.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3443   -2.1553    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2607   -1.1696    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.2913   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    3.2301    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2854   -2.2767   -2.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661   -1.0482    0.4710 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6339    4.5017    3.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3013    5.0748    3.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8648    5.7276    4.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5321    6.3007    4.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3519    4.1754    3.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141    6.6271    4.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021    3.3407    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9729   -2.7365   -1.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4813   -1.6352   -3.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3746    8.0925    5.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012    2.8477    2.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5474   -0.2344   -1.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8577   -0.4430   -0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5470   -1.6349   -2.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6264    2.5923    1.0571 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852    4.3830   -0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0400    7.8232    5.0950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4875    0.3078   -2.5005 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4586    3.8073    3.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2992    4.8288    3.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    5.9764    4.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2939   -2.7799   -0.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5088   -1.4057   -3.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1700   -0.8915   -4.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4885   -2.6169   -4.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4160    9.0788    5.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6756    7.3331    6.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0475    8.0581    4.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0901    2.4990    2.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7860    2.1092    2.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2787    0.5005   -2.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5715    0.0054   -1.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9651   -1.5269   -1.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5195   -0.1358   -0.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9113   -0.8046    0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838    3.6327    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5382   -1.8693   -2.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5783   -0.2522   -3.3087 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.5276    2.1475    4.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4981    0.4068    2.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612    1.2130    5.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317   -0.5277    3.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1463    1.7443    3.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6130   -0.1245    5.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    3.9492   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9729   -2.7365   -1.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4813   -1.6352   -3.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389   -2.3865    5.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.7561    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5474   -0.2344   -1.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8577   -0.4430   -0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5470   -1.6349   -2.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    3.7086   -0.7423 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    4.9182   -0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3528   -1.0361    6.1071 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4885   -2.6169   -4.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4741   -3.0090    6.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2110   -2.7478    4.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8159   -2.4312    5.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3624    2.4771    1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431    3.7203    2.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2787    0.5005   -2.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5715    0.0054   -1.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8288    0.7832    0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
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  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
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  7 15  1  0  0  0  0
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 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    0.0568    4.1526    3.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.9599    4.9659    3.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5767    4.7023    3.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7491    6.2206    4.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659    5.9570    3.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735    4.2068    3.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4523    6.7162    4.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021    3.3407    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6290    0.0649   -4.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1565   -1.1321   -1.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1041    8.3863    4.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012    2.8477    2.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8959   -0.0607   -2.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7533   -0.7523   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3939    0.0434   -2.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6264    2.5923    1.0571 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852    4.3830   -0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2471    7.9406    4.8827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7912   -2.5624   -0.4919 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9737    4.5881    3.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2756    4.1176    2.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5992    6.8076    4.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6466    6.3374    3.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346   -0.8342   -4.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6976    0.1390   -4.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1231    0.9218   -4.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7824   -2.0854   -2.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0517   -1.1438   -0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2237   -1.0727   -2.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1260    9.3767    5.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5421    8.4429    3.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6743    7.6777    5.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2634    2.1863    2.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870    2.4032    3.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4932   -0.9677   -2.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3646    0.7860   -2.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0437   -0.5393    0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5319   -0.3298   -0.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -0.7035   -0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838    3.6327    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8091    0.9658   -2.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1675   -2.8181    0.4074 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    3.9915    4.4976   -1.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1294    3.2615   -2.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6664    4.3819   -2.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8043    3.1459   -3.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7228    3.9374   -1.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0730    3.7061   -3.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5514    3.0452    2.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7399   -1.9439   -3.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958   -1.5054   -3.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0674    2.8895   -5.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9912    4.0625    0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.1680   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.1629    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5678   -1.5399   -2.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2422    1.9442    2.9284 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3344    4.2216    2.7876 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7321    3.5934   -4.8561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1005   -0.9648    1.4894 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4617    5.0259   -0.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1412    2.8220   -2.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6545    4.8205   -2.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3368    2.6183   -4.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0456   -1.2097   -3.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6472   -2.9193   -3.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5541   -2.0125   -2.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4973   -0.7486   -4.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6579   -1.2710   -2.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7897   -2.4725   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026    2.8732   -6.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8745    1.8647   -5.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1187    3.3818   -6.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9121    4.1360   -0.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2772    5.0178    0.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4554    0.0693   -1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2618    0.6005   -2.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3443   -2.1553    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2607   -1.1696    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.2913   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3605    2.8729    1.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8196   -2.3113   -1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661   -1.0482    0.4710 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
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 13 15  1  0  0  0  0
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 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    4.0326    2.8183    3.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4599    0.8485    2.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3330    2.1001    5.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7603    0.1302    3.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0962    2.1924    2.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8535    4.0543    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088   -2.4074   -2.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7711    2.9699    1.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8959   -0.0607   -2.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7533   -0.7523   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    4.5659    5.3579    1.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0682    4.3260    3.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9108    6.5402    2.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4130    5.5082    4.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1447    4.2507    2.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8343    6.6154    3.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8535    4.0543    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7399   -1.9439   -3.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958   -1.5054   -3.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5934    8.8627    3.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7711    2.9699    1.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.1680   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.1629    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5678   -1.5399   -2.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4890    4.1082   -0.9829 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9366    4.8088    0.5383 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1709    7.7693    4.0755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1005   -0.9648    1.4894 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6286    5.3086    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7409    3.4682    4.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2384    7.3995    1.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3514    5.5605    5.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0456   -1.2097   -3.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6472   -2.9193   -3.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5541   -2.0125   -2.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4973   -0.7486   -4.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6579   -1.2710   -2.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7897   -2.4725   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8318    9.7201    3.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4845    8.5666    2.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7975    9.1249    2.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0419    2.1135    2.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3951    2.8842    0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4554    0.0693   -1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2618    0.6005   -2.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3443   -2.1553    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2607   -1.1696    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.2913   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6708    2.9732    1.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8196   -2.3113   -1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661   -1.0482    0.4710 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.9599    4.9659    3.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5767    4.7023    3.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7491    6.2206    4.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659    5.9570    3.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735    4.2068    3.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4523    6.7162    4.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021    3.3407    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088   -2.4074   -2.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1288   -1.2778   -4.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4026    8.6635    5.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012    2.8477    2.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8959   -0.0607   -2.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7533   -0.7523   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8753   -1.4453   -2.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6264    2.5923    1.0571 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852    4.3830   -0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2471    7.9406    4.8827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1517   -0.1900   -1.3156 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9737    4.5881    3.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2756    4.1176    2.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5992    6.8076    4.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6466    6.3374    3.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9240   -2.0112   -2.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8762   -3.3823   -2.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7227   -2.5723   -1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1108   -0.8288   -4.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3716   -0.6354   -4.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1084   -2.2475   -4.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0979    9.6227    5.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9289    8.0802    6.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0642    8.8263    4.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2634    2.1863    2.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870    2.4032    3.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1641    0.5814   -2.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8794    0.3981   -2.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6800   -1.8367   -0.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0137   -0.5719    0.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -0.7035   -0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838    3.6327    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1166   -1.8966   -2.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6225   -0.5646   -2.4873 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6611    4.9029    3.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4951    4.1028    4.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5054    6.0343    4.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3394    5.2341    4.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6559    3.9371    3.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3447    6.2000    4.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    3.6880    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2995    1.9286   -2.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1700    0.2520   -4.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9818    7.4103    6.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8240    2.7114    2.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.1680   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.1629    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0459    0.4425   -3.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3938    3.1537    0.0044 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8148    4.7623   -0.3623 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1932    7.3042    5.7133 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8231   -2.8607   -0.0305 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5688    4.7824    2.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7068    3.3552    4.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2920    6.7834    4.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4330    5.3574    5.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5465    2.5122   -2.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5971    2.3401   -3.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1290    2.0846   -2.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0827    0.7611   -3.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4044   -0.8086   -4.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863    0.6690   -5.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9897    8.3369    7.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1370    7.4238    5.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8882    6.5510    7.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3316    1.8561    2.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8921    2.4604    2.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7449   -1.2169   -1.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3803    0.3400   -1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5800   -0.2913   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1071   -2.6026   -0.3099 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
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  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.7111    4.6310    3.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9221    5.5732    2.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9355    5.8778    4.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1465    6.8201    3.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7041    4.4788    2.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1535    6.9723    4.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8024    3.0003    1.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2995    1.9286   -2.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1700    0.2520   -4.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4185    8.2737    5.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4604    3.1285    2.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.1680   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.1629    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0459    0.4425   -3.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2469    2.1746    2.1337 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4232    3.8820    0.6273 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729    8.1888    4.6835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1005   -0.9648    1.4894 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3254    3.7841    4.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1354    5.4637    1.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7213    5.9905    5.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5339    7.6687    2.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5465    2.5122   -2.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5971    2.3401   -3.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1290    2.0846   -2.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0827    0.7611   -3.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4044   -0.8086   -4.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863    0.6690   -5.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4871    9.2982    6.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1917    7.5989    6.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3650    7.9783    5.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889    3.0163    2.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6971    2.3569    3.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7449   -1.2169   -1.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3803    0.3400   -1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3443   -2.1553    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2607   -1.1696    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.2913   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280    3.6705    0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8375   -0.0858   -3.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661   -1.0482    0.4710 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    4.3661    5.2924    2.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167    3.5764    3.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6316    6.2172    3.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2823    4.5011    4.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0587    3.9719    2.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5896    5.8216    4.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8535    4.0543    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7399   -1.9439   -3.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958   -1.5054   -3.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7886    6.2527    6.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7711    2.9699    1.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.1680   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.1629    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5678   -1.5399   -2.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4890    4.1082   -0.9829 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9366    4.8088    0.5383 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8488    6.7244    5.5169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1005   -0.9648    1.4894 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4011    5.6097    1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7780    2.5496    4.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8706    7.2445    2.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2481    4.1868    5.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0456   -1.2097   -3.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6472   -2.9193   -3.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5541   -2.0125   -2.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4973   -0.7486   -4.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6579   -1.2710   -2.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7897   -2.4725   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0156    7.0732    7.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7813    5.8804    7.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5078    5.4415    6.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1295    1.9797    1.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3737    3.2407    0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4554    0.0693   -1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2618    0.6005   -2.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3443   -2.1553    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2607   -1.1696    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.2913   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6708    2.9732    1.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8196   -2.3113   -1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661   -1.0482    0.4710 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    4.1758    5.0224    2.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7543    3.6906    4.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1945    6.0330    3.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7729    4.7012    5.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4557    3.8511    3.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4930    5.8725    5.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    3.9492   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0641   -1.4947   -2.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0105   -1.1261   -4.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2681    8.0302    5.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.7561    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1576   -0.0364   -2.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935   -1.0158    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5511   -1.2755   -2.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    3.7086   -0.7423 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    4.9182   -0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5115    6.8590    5.9454 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2770   -1.2946    1.9411 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7252    5.1563    1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1905    2.7813    4.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7573    6.9433    3.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2246    4.5702    6.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822   -0.6318   -3.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3198   -2.3782   -3.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4673   -1.6427   -1.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4377   -0.2438   -4.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0796   -1.0210   -4.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2696   -1.9995   -4.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1984    8.7365    6.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3133    7.7494    5.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8815    8.4874    4.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3807    1.7805    2.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    2.7669    1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9329    0.0781   -2.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5874    0.8563   -2.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3065   -0.6066    0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3741   -1.9932   -0.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6099   -0.5156   -0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    3.2301    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0912   -2.1702   -2.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2316   -0.0085    2.3114 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6339    4.5017    3.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3013    5.0748    3.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8648    5.7276    4.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5321    6.3007    4.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3519    4.1754    3.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141    6.6271    4.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021    3.3407    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6290    0.0649   -4.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1565   -1.1321   -1.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3746    8.0925    5.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012    2.8477    2.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8959   -0.0607   -2.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7533   -0.7523   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3939    0.0434   -2.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6264    2.5923    1.0571 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852    4.3830   -0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0400    7.8232    5.0950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7912   -2.5624   -0.4919 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4586    3.8073    3.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2992    4.8288    3.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    5.9764    4.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7096    6.9970    4.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346   -0.8342   -4.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6976    0.1390   -4.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1231    0.9218   -4.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7824   -2.0854   -2.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0517   -1.1438   -0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2237   -1.0727   -2.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4160    9.0788    5.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6756    7.3331    6.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0475    8.0581    4.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0901    2.4990    2.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7860    2.1092    2.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4932   -0.9677   -2.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3646    0.7860   -2.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0437   -0.5393    0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5319   -0.3298   -0.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -0.7035   -0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838    3.6327    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8091    0.9658   -2.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1675   -2.8181    0.4074 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.5599    2.9636    4.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367    0.7604    3.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1578    2.3983    5.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6346    0.1951    4.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9995    2.1444    3.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1950    1.0143    5.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    3.9492   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6074   -0.1306   -2.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1859   -0.1928   -3.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658   -0.9585    7.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.7561    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8183   -0.4202   -1.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379   -1.1542    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1930    0.2325   -2.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0375    3.6993   -1.1713 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3160    4.9175    0.2767 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8024    0.4632    6.9571 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2643   -1.2529    1.9588 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5274    4.0428    4.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777    0.1146    2.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163    3.0414    6.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6660   -0.8837    4.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7289   -1.2114   -3.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8514    0.3430   -3.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3490    0.1997   -2.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1998   -1.2788   -3.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8331    0.1019   -3.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4270    0.2671   -4.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250   -1.2665    8.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169   -1.4012    6.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8934   -1.2914    6.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2441    2.1510    1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8796    3.7368    2.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9256   -1.5074   -1.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5508   -0.1080   -0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0786   -2.1467   -0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1956   -0.9616    0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2835   -0.0906   -1.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    3.2301    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1351    1.3232   -2.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9354   -1.5426    1.4392 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.5599    2.9636    4.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367    0.7604    3.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1578    2.3983    5.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6346    0.1951    4.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9995    2.1444    3.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1950    1.0143    5.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    3.9492   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6382   -2.4062   -1.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8197   -1.7042   -3.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3645    1.3589    7.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.7561    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5474   -0.2344   -1.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8577   -0.4430   -0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9252   -1.6913   -2.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    3.7086   -0.7423 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    4.9182   -0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8024    0.4632    6.9571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0053   -0.4934    0.4481 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5274    4.0428    4.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777    0.1146    2.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163    3.0414    6.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6660   -0.8837    4.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5573   -1.8883   -0.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8964   -3.4371   -1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9998   -2.4427   -0.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7473   -1.1521   -3.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3152   -1.2461   -4.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0917   -2.7293   -3.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802    0.7894    8.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1821    2.0386    8.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5118    1.9374    7.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2441    2.1510    1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8796    3.7368    2.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0861    0.2205   -2.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4690    0.3295   -1.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2613    0.2833   -1.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8886   -1.4226   -1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9113   -0.8046    0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    3.2301    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0167   -2.2557   -2.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8288    0.7832    0.8122 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.5276    2.1475    4.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4981    0.4068    2.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612    1.2130    5.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317   -0.5277    3.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1463    1.7443    3.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6130   -0.1245    5.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    3.9492   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7744    0.4067   -4.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4455   -0.5986   -2.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7182   -0.5556    7.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.7561    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1576   -0.0364   -2.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935   -1.0158    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2670    0.3732   -3.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    3.7086   -0.7423 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    4.9182   -0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3528   -1.0361    6.1071 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2770   -1.2946    1.9411 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2498    3.1873    4.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9804    0.0839    2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7791    1.5329    6.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083   -1.5680    3.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3914   -0.5671   -4.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5774    0.6994   -5.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0450    1.1255   -4.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.6187   -3.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8562   -0.6052   -1.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2490   -0.3205   -3.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5686   -1.3846    7.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3581    0.1978    7.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7572   -0.1046    7.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3624    2.4771    1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431    3.7203    2.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2256   -1.0194   -2.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6793    0.6673   -2.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3065   -0.6066    0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3741   -1.9932   -0.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6099   -0.5156   -0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    3.2301    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364    1.3729   -2.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2316   -0.0085    2.3114 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    2.5276    2.1475    4.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4981    0.4068    2.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612    1.2130    5.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317   -0.5277    3.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1463    1.7443    3.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6130   -0.1245    5.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    3.9492   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5814    0.8263   -4.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4984    0.2711   -2.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389   -2.3865    5.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.7561    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1576   -0.0364   -2.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935   -1.0158    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0658    0.8109   -3.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    3.7086   -0.7423 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    4.9182   -0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3528   -1.0361    6.1071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0096   -0.4469    0.4543 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2498    3.1873    4.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9804    0.0839    2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7791    1.5329    6.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083   -1.5680    3.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5372   -0.1822   -4.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402    1.4327   -5.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4290    1.2454   -4.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373   -0.7647   -3.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8943    0.2974   -1.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1624    0.8641   -3.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4741   -3.0090    6.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2110   -2.7478    4.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8159   -2.4312    5.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3624    2.4771    1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431    3.7203    2.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163   -1.0550   -2.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8643    0.3613   -2.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3433   -2.0092   -0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1459   -1.1429    1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6099   -0.5156   -0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    3.2301    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0883    1.8452   -2.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3166   -0.4328   -0.8491 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-10202514033D

 47 47  0     1  0  0  0  0  0999 V2000
    4.7048    4.9214    2.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1177    4.3547    3.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0052    6.1100    2.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4181    5.5433    4.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7610    4.0437    2.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3619    6.4210    4.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3096    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    3.9492   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0676   -1.2111   -3.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4157   -1.3197   -3.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9607    7.8366    5.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.7561    2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.1680   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.1629    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.0863   -0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2852    2.9043    1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2647   -1.3160   -2.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.6338    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    3.7086   -0.7423 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0499    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    4.9182   -0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6554    7.5810    4.7439 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9129   -1.6746    1.3477 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2109    4.6875    1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3809    3.6767    4.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7415    6.7899    2.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9137    5.7799    5.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1489   -0.2690   -4.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1915   -2.0350   -4.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9082   -1.2455   -2.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4445   -0.3792   -4.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3823   -1.4477   -3.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2956   -2.1331   -4.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2885    8.7937    6.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8880    7.8784    5.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1629    7.0320    6.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1991    1.9778    2.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3437    2.4137    1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4621   -0.2882   -1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4918    0.7835   -2.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3017   -0.8037    1.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0464   -2.0582    0.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.2913   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    3.2301    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2854   -2.2767   -2.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.9511    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2080   -0.4610    1.8308 H   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
